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 1t3n_1_A DATA FIRST_RESID 27 DATA SEQUENCE SRVIVHVDLD CFYAQVEMIS NPELKDKPLG VQQKYLVVTC NYEARKLGVK DATA SEQUENCE KLMNVRDAKE KCPQLVLVNG EDLTRYREMS YKVTELLEEF SPVVERLGFD DATA SEQUENCE ENFVDLTEMV EKRLQQLQSD ELSAVTVSGH VYNNQSINLL DVLHIRLLVG DATA SEQUENCE SQIAAEMREA MYNQLGLTGC AGVASNKLLA KLVSGVFKPN QQTVLLPESC DATA SEQUENCE QHLIHSLNHI KEIPGIGYKT AKCLEALGIN SVRDLQTFSP KILEKELGIS DATA SEQUENCE VAQRIQKLSF GEDNSPVILS GPPQSFSEED SFKKCSSEVE AKNKIEELLA DATA SEQUENCE SLLNRVCQDG RKPHTVRLII RRYSSEKHYG RESRQCPIPS HVIQKLGTGN DATA SEQUENCE YDVMTPMVDI LMKLFRNMVN VKMPFHLTLL SVCFCNLK 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.616 174.600 0.026 0.000 1.055 27 S CA 0.000 58.215 58.200 0.024 0.000 1.107 27 S CB 0.000 63.211 63.200 0.018 0.000 0.593 28 R N 0.916 121.430 120.500 0.024 0.000 2.490 28 R HA 0.692 5.032 4.340 0.000 0.000 0.278 28 R C -1.253 175.067 176.300 0.033 0.000 1.069 28 R CA -0.162 55.954 56.100 0.026 0.000 1.080 28 R CB 1.486 31.798 30.300 0.019 0.000 1.030 28 R HN 0.222 nan 8.270 nan 0.000 0.491 29 V N 5.287 125.224 119.914 0.038 0.000 2.409 29 V HA 0.326 4.446 4.120 0.000 0.000 0.290 29 V C -0.395 175.731 176.094 0.053 0.000 1.017 29 V CA -0.638 61.689 62.300 0.044 0.000 0.841 29 V CB 1.466 33.315 31.823 0.042 0.000 1.003 29 V HN 0.546 nan 8.190 nan 0.000 0.426 30 I N 4.995 125.604 120.570 0.065 0.000 2.493 30 I HA 0.570 4.740 4.170 0.000 0.000 0.298 30 I C -0.178 176.005 176.117 0.110 0.000 0.998 30 I CA -0.783 60.576 61.300 0.098 0.000 1.137 30 I CB 1.944 40.014 38.000 0.117 0.000 1.310 30 I HN 0.345 nan 8.210 nan 0.000 0.445 31 V N 5.894 125.879 119.914 0.119 0.000 2.680 31 V HA 0.464 4.584 4.120 0.000 0.000 0.309 31 V C -0.936 175.223 176.094 0.107 0.000 1.052 31 V CA -0.400 61.948 62.300 0.081 0.000 0.908 31 V CB 2.108 33.932 31.823 0.003 0.000 1.001 31 V HN 0.826 nan 8.190 nan 0.000 0.431 32 H N 5.486 124.513 119.070 -0.071 0.000 2.539 32 H HA 0.617 5.173 4.556 0.000 0.000 0.332 32 H C -1.665 173.523 175.328 -0.234 0.000 1.031 32 H CA -0.536 55.350 56.048 -0.270 0.000 1.206 32 H CB 1.941 31.528 29.762 -0.293 0.000 1.446 32 H HN 0.518 nan 8.280 nan 0.000 0.496 33 V N 5.671 125.170 119.914 -0.692 0.000 2.398 33 V HA 0.154 4.274 4.120 0.000 0.000 0.286 33 V C -0.064 175.619 176.094 -0.684 0.000 1.026 33 V CA -0.547 61.440 62.300 -0.522 0.000 0.868 33 V CB 1.506 33.130 31.823 -0.333 0.000 0.982 33 V HN 0.741 nan 8.190 nan 0.000 0.443 34 D N 4.373 124.497 120.400 -0.460 0.000 2.575 34 D HA 0.392 5.033 4.640 0.000 0.000 0.250 34 D C -0.552 175.651 176.300 -0.162 0.000 1.279 34 D CA -0.345 53.454 54.000 -0.335 0.000 0.925 34 D CB 1.538 42.198 40.800 -0.235 0.000 1.261 34 D HN 0.351 nan 8.370 nan 0.000 0.567 35 L N 2.367 123.505 121.223 -0.141 0.000 2.417 35 L HA 0.235 4.575 4.340 0.000 0.000 0.268 35 L C 0.565 177.477 176.870 0.070 0.000 1.158 35 L CA -0.556 54.272 54.840 -0.021 0.000 0.819 35 L CB 0.640 42.702 42.059 0.005 0.000 1.112 35 L HN 0.275 nan 8.230 nan 0.000 0.458 36 D N 1.204 121.675 120.400 0.119 0.000 2.390 36 D HA 0.053 4.694 4.640 0.000 0.000 0.249 36 D C 0.664 177.114 176.300 0.251 0.000 1.144 36 D CA -0.115 54.009 54.000 0.207 0.000 0.880 36 D CB 0.751 41.637 40.800 0.144 0.000 1.182 36 D HN 0.819 nan 8.370 nan 0.000 0.451 37 C N 2.532 121.970 119.300 0.229 0.000 2.496 37 C HA -0.236 4.224 4.460 0.000 0.000 0.183 37 C C 1.762 176.828 174.990 0.127 0.000 1.408 37 C CA -0.945 58.133 59.018 0.100 0.000 2.475 37 C CB -2.808 24.967 27.740 0.058 0.000 1.572 37 C HN 0.629 nan 8.230 nan 0.000 0.307 38 F N 2.344 122.268 119.950 -0.044 0.000 2.015 38 F HA -0.141 4.387 4.527 0.000 0.000 0.297 38 F C 2.234 178.074 175.800 0.066 0.000 1.141 38 F CA 2.547 60.552 58.000 0.008 0.000 1.192 38 F CB -0.779 38.218 39.000 -0.005 0.000 0.957 38 F HN 0.532 nan 8.300 nan 0.000 0.491 39 Y N 0.431 120.474 120.300 -0.430 0.000 2.081 39 Y HA -0.218 4.332 4.550 0.000 0.000 0.280 39 Y C 2.739 178.429 175.900 -0.350 0.000 1.163 39 Y CA 0.938 58.577 58.100 -0.768 0.000 1.135 39 Y CB -1.880 36.094 38.460 -0.811 0.000 0.970 39 Y HN 0.194 nan 8.280 nan 0.000 0.498 40 A N -0.226 122.582 122.820 -0.021 0.000 1.940 40 A HA -0.287 4.033 4.320 0.000 0.000 0.219 40 A C 2.319 179.911 177.584 0.015 0.000 1.176 40 A CA 1.946 53.988 52.037 0.008 0.000 0.631 40 A CB -0.916 18.089 19.000 0.009 0.000 0.814 40 A HN 0.572 nan 8.150 nan 0.000 0.446 41 Q N -0.424 119.384 119.800 0.012 0.000 2.119 41 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 41 Q C 1.816 177.811 176.000 -0.008 0.000 0.972 41 Q CA 1.696 57.520 55.803 0.036 0.000 0.847 41 Q CB -0.132 28.664 28.738 0.096 0.000 0.903 41 Q HN 0.428 nan 8.270 nan 0.000 0.433 42 V N 1.096 120.949 119.914 -0.101 0.000 2.667 42 V HA -0.162 3.959 4.120 0.000 0.000 0.252 42 V C 2.062 178.165 176.094 0.017 0.000 1.065 42 V CA 1.471 63.729 62.300 -0.070 0.000 1.083 42 V CB -0.317 31.438 31.823 -0.114 0.000 0.692 42 V HN 0.319 nan 8.190 nan 0.000 0.468 43 E N -0.182 120.046 120.200 0.045 0.000 2.072 43 E HA -0.093 4.257 4.350 0.000 0.000 0.190 43 E C 2.204 178.820 176.600 0.026 0.000 0.982 43 E CA 1.112 57.540 56.400 0.048 0.000 0.803 43 E CB -0.303 29.434 29.700 0.061 0.000 0.755 43 E HN 0.524 nan 8.360 nan 0.000 0.453 44 M N 0.145 119.762 119.600 0.029 0.000 2.267 44 M HA -0.123 4.357 4.480 0.000 0.000 0.263 44 M C 2.199 178.515 176.300 0.028 0.000 1.063 44 M CA 1.159 56.477 55.300 0.031 0.000 1.090 44 M CB -0.248 32.379 32.600 0.045 0.000 1.392 44 M HN 0.057 nan 8.290 nan 0.000 0.422 45 I N -1.269 119.316 120.570 0.024 0.000 2.406 45 I HA -0.172 3.998 4.170 0.000 0.000 0.249 45 I C 2.447 178.568 176.117 0.006 0.000 1.122 45 I CA 0.735 62.046 61.300 0.017 0.000 1.431 45 I CB -0.248 37.761 38.000 0.015 0.000 1.087 45 I HN 0.156 nan 8.210 nan 0.000 0.424 46 S N 0.193 115.893 115.700 0.001 0.000 2.355 46 S HA -0.166 4.305 4.470 0.000 0.000 0.222 46 S C 1.139 175.735 174.600 -0.006 0.000 1.031 46 S CA 1.129 59.324 58.200 -0.009 0.000 0.993 46 S CB -0.352 62.836 63.200 -0.019 0.000 0.859 46 S HN 0.434 nan 8.310 nan 0.000 0.453 47 N N 0.758 119.458 118.700 0.000 0.000 2.976 47 N HA 0.238 4.978 4.740 0.000 0.000 0.255 47 N C -2.497 173.018 175.510 0.008 0.000 1.312 47 N CA -1.914 51.136 53.050 0.001 0.000 0.897 47 N CB 1.026 39.513 38.487 -0.000 0.000 1.184 47 N HN -0.036 nan 8.380 nan 0.000 0.497 48 P HA -0.263 nan 4.420 nan 0.000 0.219 48 P C 0.614 177.924 177.300 0.016 0.000 1.151 48 P CA 1.358 64.466 63.100 0.014 0.000 0.850 48 P CB 0.070 31.777 31.700 0.011 0.000 0.784 49 E N -0.688 119.519 120.200 0.012 0.000 2.526 49 E HA -0.070 4.280 4.350 0.000 0.000 0.198 49 E C 1.265 177.874 176.600 0.013 0.000 1.091 49 E CA 0.402 56.809 56.400 0.012 0.000 0.880 49 E CB -0.786 28.918 29.700 0.008 0.000 0.873 49 E HN 0.311 nan 8.360 nan 0.000 0.527 50 L N 0.729 121.962 121.223 0.017 0.000 2.575 50 L HA 0.077 4.417 4.340 0.000 0.000 0.228 50 L C 2.354 179.239 176.870 0.026 0.000 1.075 50 L CA 0.284 55.135 54.840 0.018 0.000 0.867 50 L CB -0.048 42.021 42.059 0.017 0.000 1.097 50 L HN 0.096 nan 8.230 nan 0.000 0.485 51 K N -0.154 120.264 120.400 0.031 0.000 2.173 51 K HA -0.229 4.091 4.320 0.000 0.000 0.207 51 K C 0.694 177.317 176.600 0.039 0.000 1.046 51 K CA 2.007 58.318 56.287 0.040 0.000 0.929 51 K CB -0.247 32.279 32.500 0.042 0.000 0.720 51 K HN 0.251 nan 8.250 nan 0.000 0.453 52 D N 1.277 121.696 120.400 0.030 0.000 2.349 52 D HA 0.019 4.659 4.640 0.000 0.000 0.214 52 D C -0.189 176.126 176.300 0.025 0.000 1.063 52 D CA 0.316 54.333 54.000 0.028 0.000 0.847 52 D CB 0.373 41.187 40.800 0.023 0.000 0.933 52 D HN 0.473 nan 8.370 nan 0.000 0.513 53 K N 1.251 121.665 120.400 0.023 0.000 2.206 53 K HA 0.514 4.835 4.320 0.000 0.000 0.264 53 K C -3.048 173.563 176.600 0.018 0.000 0.967 53 K CA -2.042 54.256 56.287 0.018 0.000 0.844 53 K CB 1.745 34.253 32.500 0.013 0.000 1.099 53 K HN -0.370 nan 8.250 nan 0.000 0.441 54 P HA -0.111 nan 4.420 nan 0.000 0.256 54 P C -1.084 176.219 177.300 0.004 0.000 1.173 54 P CA 0.051 63.157 63.100 0.010 0.000 0.768 54 P CB 0.200 31.903 31.700 0.004 0.000 0.758 55 L N 4.424 125.649 121.223 0.003 0.000 2.362 55 L HA 0.872 5.212 4.340 0.000 0.000 0.271 55 L C -0.183 176.679 176.870 -0.013 0.000 1.002 55 L CA -0.341 54.499 54.840 -0.001 0.000 0.818 55 L CB 2.044 44.109 42.059 0.011 0.000 1.298 55 L HN 0.428 nan 8.230 nan 0.000 0.420 56 G N 3.114 111.906 108.800 -0.015 0.000 2.638 56 G HA2 0.601 4.562 3.960 0.000 0.000 0.302 56 G HA3 0.601 4.562 3.960 0.000 0.000 0.302 56 G C -1.834 173.059 174.900 -0.011 0.000 1.365 56 G CA -0.549 44.537 45.100 -0.023 0.000 0.987 56 G HN 0.505 nan 8.290 nan 0.000 0.495 57 V N 1.532 121.445 119.914 -0.001 0.000 2.407 57 V HA 0.427 4.547 4.120 0.000 0.000 0.278 57 V C 0.226 176.329 176.094 0.016 0.000 1.037 57 V CA -0.561 61.756 62.300 0.028 0.000 0.900 57 V CB 1.361 33.231 31.823 0.079 0.000 0.983 57 V HN 0.801 nan 8.190 nan 0.000 0.459 58 Q N 4.086 123.884 119.800 -0.004 0.000 2.293 58 Q HA 0.491 4.831 4.340 0.000 0.000 0.261 58 Q C -1.011 174.973 176.000 -0.027 0.000 0.960 58 Q CA -0.587 55.192 55.803 -0.040 0.000 0.882 58 Q CB 1.533 30.207 28.738 -0.105 0.000 1.275 58 Q HN 0.743 nan 8.270 nan 0.000 0.445 59 Q N 2.803 122.593 119.800 -0.017 0.000 2.331 59 Q HA 0.195 4.535 4.340 0.000 0.000 0.267 59 Q C -0.030 175.962 176.000 -0.013 0.000 1.006 59 Q CA -0.617 55.188 55.803 0.004 0.000 0.818 59 Q CB 1.803 30.566 28.738 0.041 0.000 1.276 59 Q HN 0.676 nan 8.270 nan 0.000 0.450 60 K N 1.022 121.419 120.400 -0.004 0.000 3.044 60 K HA -0.295 4.025 4.320 0.000 0.000 0.195 60 K C -0.476 176.234 176.600 0.183 0.000 0.941 60 K CA 1.881 58.198 56.287 0.051 0.000 0.723 60 K CB -0.683 31.897 32.500 0.133 0.000 1.449 60 K HN 0.721 nan 8.250 nan 0.000 0.535 61 Y N -1.205 119.096 120.300 0.002 0.000 3.592 61 Y HA 0.232 4.782 4.550 0.000 0.000 0.172 61 Y C -0.918 174.979 175.900 -0.004 0.000 0.471 61 Y CA -0.333 57.766 58.100 -0.001 0.000 1.049 61 Y CB -0.014 38.443 38.460 -0.004 0.000 1.112 61 Y HN -0.015 nan 8.280 nan 0.000 0.577 62 L N 0.439 121.686 121.223 0.039 0.000 2.565 62 L HA 0.539 4.879 4.340 0.000 0.000 0.261 62 L C -0.614 176.251 176.870 -0.008 0.000 0.932 62 L CA -1.195 53.660 54.840 0.024 0.000 0.878 62 L CB 2.399 44.474 42.059 0.027 0.000 1.333 62 L HN -0.192 nan 8.230 nan 0.000 0.409 63 V N 3.814 123.719 119.914 -0.015 0.000 2.326 63 V HA -0.015 4.106 4.120 0.000 0.000 0.249 63 V C 1.395 177.469 176.094 -0.033 0.000 1.114 63 V CA 0.038 62.322 62.300 -0.026 0.000 1.028 63 V CB 0.849 32.653 31.823 -0.032 0.000 1.170 63 V HN 0.719 nan 8.190 nan 0.000 0.494 64 V N 2.132 122.033 119.914 -0.022 0.000 2.332 64 V HA -0.048 4.072 4.120 0.000 0.000 0.248 64 V C 0.893 176.930 176.094 -0.096 0.000 1.055 64 V CA 2.140 64.413 62.300 -0.046 0.000 1.038 64 V CB -0.486 31.335 31.823 -0.002 0.000 0.651 64 V HN 0.766 nan 8.190 nan 0.000 0.450 65 T N -0.902 113.602 114.554 -0.084 0.000 2.749 65 T HA 0.608 4.958 4.350 0.000 0.000 0.310 65 T C -1.385 173.264 174.700 -0.085 0.000 1.496 65 T CA -0.019 62.012 62.100 -0.115 0.000 1.006 65 T CB 1.326 70.088 68.868 -0.177 0.000 1.457 65 T HN 1.191 nan 8.240 nan 0.000 0.497 66 C N 2.534 121.768 119.300 -0.110 0.000 3.239 66 C HA 0.882 5.342 4.460 0.000 0.000 0.317 66 C C 0.099 175.014 174.990 -0.125 0.000 1.310 66 C CA -1.268 57.694 59.018 -0.092 0.000 1.371 66 C CB 0.376 28.063 27.740 -0.089 0.000 1.714 66 C HN 1.080 nan 8.230 nan 0.000 0.473 67 N N -0.177 118.488 118.700 -0.059 0.000 2.285 67 N HA 0.148 4.888 4.740 0.000 0.000 0.262 67 N C -0.255 175.208 175.510 -0.078 0.000 1.299 67 N CA -0.258 52.791 53.050 -0.001 0.000 0.930 67 N CB -0.028 38.505 38.487 0.076 0.000 1.157 67 N HN 0.797 nan 8.380 nan 0.000 0.532 68 Y N -2.744 117.560 120.300 0.007 0.000 2.462 68 Y HA 0.123 4.673 4.550 0.000 0.000 0.293 68 Y C 1.558 177.462 175.900 0.006 0.000 1.195 68 Y CA -0.013 58.090 58.100 0.006 0.000 1.276 68 Y CB 0.117 38.583 38.460 0.010 0.000 1.082 68 Y HN 0.693 nan 8.280 nan 0.000 0.514 69 E N 0.079 120.345 120.200 0.109 0.000 2.431 69 E HA 0.151 4.502 4.350 0.000 0.000 0.200 69 E C 1.657 178.275 176.600 0.030 0.000 0.995 69 E CA 0.785 57.226 56.400 0.068 0.000 0.915 69 E CB 0.209 29.945 29.700 0.059 0.000 0.930 69 E HN 0.192 nan 8.360 nan 0.000 0.496 70 A N 0.015 122.838 122.820 0.006 0.000 2.192 70 A HA 0.257 4.577 4.320 0.000 0.000 0.208 70 A C 1.994 179.554 177.584 -0.040 0.000 1.220 70 A CA 0.255 52.283 52.037 -0.016 0.000 0.900 70 A CB -0.130 18.857 19.000 -0.022 0.000 0.937 70 A HN 0.113 nan 8.150 nan 0.000 0.487 71 R N 0.421 120.877 120.500 -0.074 0.000 2.235 71 R HA 0.028 4.368 4.340 0.000 0.000 0.213 71 R C 1.600 177.868 176.300 -0.054 0.000 1.059 71 R CA 0.974 57.004 56.100 -0.116 0.000 0.997 71 R CB -0.131 30.005 30.300 -0.273 0.000 0.884 71 R HN 0.399 nan 8.270 nan 0.000 0.462 72 K N 0.377 120.771 120.400 -0.010 0.000 2.057 72 K HA -0.120 4.200 4.320 0.000 0.000 0.207 72 K C 1.801 178.402 176.600 0.001 0.000 1.049 72 K CA 1.294 57.590 56.287 0.014 0.000 0.931 72 K CB -0.064 32.455 32.500 0.031 0.000 0.714 72 K HN 0.271 nan 8.250 nan 0.000 0.440 73 L N -0.119 121.100 121.223 -0.007 0.000 2.465 73 L HA 0.040 4.380 4.340 0.000 0.000 0.224 73 L C 0.738 177.599 176.870 -0.016 0.000 1.145 73 L CA 0.417 55.252 54.840 -0.008 0.000 0.834 73 L CB -0.669 41.385 42.059 -0.009 0.000 0.944 73 L HN 0.326 nan 8.230 nan 0.000 0.451 74 G N 0.756 109.540 108.800 -0.027 0.000 2.884 74 G HA2 -0.141 3.819 3.960 0.000 0.000 0.261 74 G HA3 -0.141 3.819 3.960 0.000 0.000 0.261 74 G C -0.262 174.615 174.900 -0.040 0.000 1.025 74 G CA -0.223 44.856 45.100 -0.034 0.000 1.228 74 G HN 0.013 nan 8.290 nan 0.000 0.558 75 V N 0.913 120.793 119.914 -0.057 0.000 2.854 75 V HA 0.543 4.663 4.120 0.000 0.000 0.366 75 V C 1.388 177.441 176.094 -0.068 0.000 1.322 75 V CA 0.350 62.617 62.300 -0.055 0.000 1.243 75 V CB 0.194 31.985 31.823 -0.054 0.000 1.337 75 V HN 1.335 nan 8.190 nan 0.000 0.585 76 K N 1.046 121.405 120.400 -0.068 0.000 2.075 76 K HA 0.214 4.534 4.320 0.000 0.000 0.246 76 K C 1.260 177.821 176.600 -0.066 0.000 1.293 76 K CA 1.074 57.317 56.287 -0.073 0.000 1.342 76 K CB -2.106 30.359 32.500 -0.058 0.000 0.820 76 K HN 1.241 nan 8.250 nan 0.000 0.436 77 K N -1.397 118.957 120.400 -0.077 0.000 3.196 77 K HA 0.079 4.399 4.320 0.000 0.000 0.261 77 K C 0.921 177.491 176.600 -0.050 0.000 0.872 77 K CA 2.207 58.453 56.287 -0.069 0.000 0.645 77 K CB -2.842 29.611 32.500 -0.078 0.000 1.433 77 K HN 2.135 nan 8.250 nan 0.000 0.471 78 L N -1.837 119.361 121.223 -0.042 0.000 2.475 78 L HA 0.887 5.227 4.340 0.000 0.000 0.212 78 L C 1.748 178.607 176.870 -0.018 0.000 1.204 78 L CA 0.631 55.454 54.840 -0.029 0.000 0.843 78 L CB -0.373 41.671 42.059 -0.024 0.000 1.360 78 L HN 1.681 nan 8.230 nan 0.000 0.527 79 M N -0.746 118.850 119.600 -0.007 0.000 2.686 79 M HA 0.730 5.210 4.480 0.000 0.000 0.262 79 M C 1.305 177.619 176.300 0.022 0.000 1.139 79 M CA -0.070 55.236 55.300 0.010 0.000 0.928 79 M CB -0.991 31.617 32.600 0.013 0.000 1.482 79 M HN 2.850 nan 8.290 nan 0.000 0.545 80 N N -1.267 117.464 118.700 0.053 0.000 2.537 80 N HA 0.297 5.037 4.740 0.000 0.000 0.302 80 N C 0.833 176.371 175.510 0.047 0.000 1.368 80 N CA 1.200 54.295 53.050 0.075 0.000 0.666 80 N CB -2.171 36.349 38.487 0.055 0.000 1.006 80 N HN 2.578 nan 8.380 nan 0.000 0.507 81 V N 1.568 121.509 119.914 0.046 0.000 2.233 81 V HA -0.060 4.060 4.120 0.000 0.000 0.247 81 V C 2.950 179.055 176.094 0.018 0.000 1.050 81 V CA 4.694 66.999 62.300 0.008 0.000 1.010 81 V CB -1.503 30.302 31.823 -0.030 0.000 0.637 81 V HN 1.952 nan 8.190 nan 0.000 0.444 82 R N 0.432 120.956 120.500 0.040 0.000 2.153 82 R HA -0.331 4.009 4.340 0.000 0.000 0.252 82 R C 1.974 178.287 176.300 0.021 0.000 1.158 82 R CA 2.500 58.620 56.100 0.034 0.000 0.975 82 R CB -1.978 28.351 30.300 0.049 0.000 0.871 82 R HN 0.850 nan 8.270 nan 0.000 0.450 83 D N 0.213 120.626 120.400 0.021 0.000 2.088 83 D HA -0.084 4.556 4.640 0.000 0.000 0.191 83 D C 2.205 178.507 176.300 0.005 0.000 0.992 83 D CA 2.224 56.231 54.000 0.011 0.000 0.831 83 D CB -0.738 40.068 40.800 0.010 0.000 0.973 83 D HN 0.552 nan 8.370 nan 0.000 0.447 84 A N 0.252 123.072 122.820 0.001 0.000 2.066 84 A HA -0.107 4.213 4.320 0.000 0.000 0.218 84 A C 1.992 179.574 177.584 -0.004 0.000 1.157 84 A CA 0.873 52.907 52.037 -0.005 0.000 0.670 84 A CB -0.222 18.771 19.000 -0.012 0.000 0.804 84 A HN -0.045 nan 8.150 nan 0.000 0.453 85 K N -0.076 120.324 120.400 -0.001 0.000 2.002 85 K HA -0.170 4.150 4.320 0.000 0.000 0.209 85 K C 2.245 178.846 176.600 0.002 0.000 1.048 85 K CA 1.861 58.148 56.287 -0.000 0.000 0.930 85 K CB -0.489 32.014 32.500 0.004 0.000 0.714 85 K HN 0.589 nan 8.250 nan 0.000 0.438 86 E N 1.732 121.934 120.200 0.004 0.000 2.268 86 E HA -0.180 4.170 4.350 0.000 0.000 0.195 86 E C 1.466 178.068 176.600 0.002 0.000 0.995 86 E CA 1.731 58.134 56.400 0.004 0.000 0.836 86 E CB -0.666 29.037 29.700 0.006 0.000 0.763 86 E HN 0.614 nan 8.360 nan 0.000 0.491 87 K N -1.358 119.043 120.400 0.001 0.000 2.520 87 K HA 0.352 4.672 4.320 0.000 0.000 0.205 87 K C 0.615 177.214 176.600 -0.001 0.000 1.035 87 K CA 0.330 56.616 56.287 -0.001 0.000 1.188 87 K CB -0.319 32.180 32.500 -0.002 0.000 0.894 87 K HN 0.256 nan 8.250 nan 0.000 0.497 88 C N 0.279 119.579 119.300 -0.001 0.000 3.890 88 C HA 0.298 4.758 4.460 0.000 0.000 0.339 88 C C -1.934 173.056 174.990 0.001 0.000 2.844 88 C CA -1.009 58.009 59.018 -0.000 0.000 1.581 88 C CB 0.002 27.741 27.740 -0.003 0.000 3.177 88 C HN 0.296 nan 8.230 nan 0.000 0.350 89 P HA -0.316 nan 4.420 nan 0.000 0.236 89 P C 1.492 178.793 177.300 0.002 0.000 1.114 89 P CA 3.406 66.507 63.100 0.002 0.000 0.951 89 P CB 0.031 31.733 31.700 0.003 0.000 0.727 90 Q N -1.547 118.254 119.800 0.002 0.000 2.403 90 Q HA 0.133 4.473 4.340 0.000 0.000 0.203 90 Q C 0.922 176.923 176.000 0.002 0.000 0.932 90 Q CA 0.218 56.023 55.803 0.003 0.000 0.945 90 Q CB -1.035 27.706 28.738 0.004 0.000 1.045 90 Q HN 0.239 nan 8.270 nan 0.000 0.511 91 L N 1.848 123.071 121.223 -0.000 0.000 2.623 91 L HA 0.262 4.602 4.340 0.000 0.000 0.281 91 L C -0.536 176.331 176.870 -0.005 0.000 1.150 91 L CA -0.117 54.721 54.840 -0.003 0.000 0.965 91 L CB 0.331 42.387 42.059 -0.005 0.000 1.303 91 L HN 0.116 nan 8.230 nan 0.000 0.467 92 V N 6.913 126.825 119.914 -0.003 0.000 2.385 92 V HA 0.284 4.404 4.120 0.000 0.000 0.269 92 V C 0.534 176.623 176.094 -0.009 0.000 1.043 92 V CA -0.461 61.836 62.300 -0.005 0.000 0.906 92 V CB 0.945 32.766 31.823 -0.002 0.000 0.995 92 V HN 0.550 nan 8.190 nan 0.000 0.467 93 L N 5.422 126.636 121.223 -0.016 0.000 2.352 93 L HA 0.735 5.076 4.340 0.000 0.000 0.269 93 L C -0.406 176.451 176.870 -0.022 0.000 1.034 93 L CA -0.772 54.056 54.840 -0.021 0.000 0.806 93 L CB 1.966 44.004 42.059 -0.036 0.000 1.244 93 L HN 0.315 nan 8.230 nan 0.000 0.447 94 V N 0.611 120.516 119.914 -0.016 0.000 2.914 94 V HA 0.301 4.422 4.120 0.000 0.000 0.314 94 V C -0.473 175.613 176.094 -0.013 0.000 1.084 94 V CA -0.891 61.402 62.300 -0.011 0.000 0.963 94 V CB 2.220 34.047 31.823 0.008 0.000 1.025 94 V HN 0.735 nan 8.190 nan 0.000 0.432 95 N N 1.443 120.130 118.700 -0.022 0.000 2.472 95 N HA 0.491 5.231 4.740 0.000 0.000 0.277 95 N C 0.649 176.166 175.510 0.012 0.000 1.081 95 N CA 0.364 53.399 53.050 -0.025 0.000 0.973 95 N CB 1.517 39.978 38.487 -0.044 0.000 1.105 95 N HN 0.890 nan 8.380 nan 0.000 0.470 96 G N 1.885 110.713 108.800 0.045 0.000 3.575 96 G HA2 0.031 3.991 3.960 0.000 0.000 0.273 96 G HA3 0.031 3.991 3.960 0.000 0.000 0.273 96 G C 0.667 175.614 174.900 0.078 0.000 1.053 96 G CA -0.190 44.983 45.100 0.122 0.000 0.803 96 G HN 0.657 nan 8.290 nan 0.000 0.528 97 E N 0.422 120.633 120.200 0.018 0.000 2.085 97 E HA -0.116 4.234 4.350 0.000 0.000 0.194 97 E C 0.580 177.167 176.600 -0.021 0.000 0.994 97 E CA 0.743 57.147 56.400 0.007 0.000 0.801 97 E CB 0.141 29.838 29.700 -0.005 0.000 0.743 97 E HN 0.288 nan 8.360 nan 0.000 0.453 98 D N 0.144 120.502 120.400 -0.071 0.000 2.339 98 D HA 0.001 4.641 4.640 0.000 0.000 0.256 98 D C 0.461 176.633 176.300 -0.213 0.000 1.214 98 D CA 0.127 54.058 54.000 -0.116 0.000 0.877 98 D CB 0.863 41.581 40.800 -0.136 0.000 1.111 98 D HN 0.047 nan 8.370 nan 0.000 0.478 99 L N 2.955 124.106 121.223 -0.119 0.000 2.592 99 L HA 0.001 4.341 4.340 0.000 0.000 0.227 99 L C 2.132 178.938 176.870 -0.107 0.000 1.127 99 L CA -0.040 54.753 54.840 -0.078 0.000 0.884 99 L CB -0.305 41.854 42.059 0.167 0.000 1.065 99 L HN 0.357 nan 8.230 nan 0.000 0.457 100 T N 0.524 114.992 114.554 -0.144 0.000 2.620 100 T HA -0.279 4.071 4.350 0.000 0.000 0.267 100 T C 2.027 176.641 174.700 -0.143 0.000 1.044 100 T CA 1.893 63.925 62.100 -0.112 0.000 1.161 100 T CB -0.215 68.580 68.868 -0.121 0.000 0.862 100 T HN 0.398 nan 8.240 nan 0.000 0.438 101 R N -0.041 120.275 120.500 -0.307 0.000 2.073 101 R HA -0.082 4.258 4.340 0.000 0.000 0.234 101 R C 2.444 178.665 176.300 -0.133 0.000 1.134 101 R CA 1.758 57.697 56.100 -0.268 0.000 0.952 101 R CB -0.640 29.424 30.300 -0.392 0.000 0.850 101 R HN 0.574 nan 8.270 nan 0.000 0.433 102 Y N 0.364 120.649 120.300 -0.026 0.000 2.145 102 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 102 Y C 2.777 178.854 175.900 0.295 0.000 1.145 102 Y CA 0.826 58.987 58.100 0.100 0.000 1.148 102 Y CB -0.257 38.244 38.460 0.069 0.000 0.981 102 Y HN 0.035 nan 8.280 nan 0.000 0.507 103 R N 1.021 121.715 120.500 0.323 0.000 2.105 103 R HA -0.192 4.148 4.340 0.000 0.000 0.239 103 R C 1.808 178.145 176.300 0.061 0.000 1.135 103 R CA 1.930 58.013 56.100 -0.029 0.000 0.967 103 R CB -0.140 30.200 30.300 0.068 0.000 0.861 103 R HN 0.464 nan 8.270 nan 0.000 0.442 104 E N 0.015 120.275 120.200 0.099 0.000 2.028 104 E HA -0.234 4.116 4.350 0.000 0.000 0.191 104 E C 1.929 178.616 176.600 0.144 0.000 0.988 104 E CA 1.479 57.942 56.400 0.106 0.000 0.799 104 E CB -0.194 29.532 29.700 0.044 0.000 0.755 104 E HN 0.205 nan 8.360 nan 0.000 0.447 105 M N 1.030 120.739 119.600 0.181 0.000 2.159 105 M HA -0.153 4.327 4.480 0.000 0.000 0.263 105 M C 2.285 178.745 176.300 0.266 0.000 1.063 105 M CA 1.425 56.872 55.300 0.245 0.000 1.110 105 M CB -0.380 32.404 32.600 0.306 0.000 1.374 105 M HN -0.007 nan 8.290 nan 0.000 0.411 106 S N -0.985 114.867 115.700 0.254 0.000 2.370 106 S HA -0.200 4.270 4.470 0.000 0.000 0.226 106 S C 1.893 176.349 174.600 -0.240 0.000 1.033 106 S CA 1.526 59.664 58.200 -0.104 0.000 1.011 106 S CB -0.513 62.462 63.200 -0.374 0.000 0.852 106 S HN 0.674 nan 8.310 nan 0.000 0.457 107 Y N 1.198 121.461 120.300 -0.061 0.000 2.457 107 Y HA 0.178 4.729 4.550 0.000 0.000 0.292 107 Y C 2.419 178.316 175.900 -0.005 0.000 1.125 107 Y CA 0.804 58.877 58.100 -0.045 0.000 1.254 107 Y CB 0.039 38.470 38.460 -0.047 0.000 1.012 107 Y HN 0.221 nan 8.280 nan 0.000 0.555 108 K N -0.469 120.014 120.400 0.139 0.000 2.097 108 K HA -0.130 4.190 4.320 0.000 0.000 0.205 108 K C 1.932 178.578 176.600 0.076 0.000 1.050 108 K CA 1.350 57.700 56.287 0.105 0.000 0.938 108 K CB -0.301 32.256 32.500 0.096 0.000 0.718 108 K HN 0.125 nan 8.250 nan 0.000 0.442 109 V N 1.170 121.109 119.914 0.042 0.000 2.261 109 V HA -0.249 3.871 4.120 0.000 0.000 0.246 109 V C 2.168 178.261 176.094 -0.002 0.000 1.047 109 V CA 2.129 64.431 62.300 0.003 0.000 1.015 109 V CB -0.660 31.119 31.823 -0.072 0.000 0.642 109 V HN 0.376 nan 8.190 nan 0.000 0.446 110 T N -0.315 114.222 114.554 -0.028 0.000 2.684 110 T HA -0.231 4.119 4.350 0.000 0.000 0.267 110 T C 1.807 176.549 174.700 0.070 0.000 1.036 110 T CA 1.856 63.957 62.100 0.001 0.000 1.148 110 T CB -0.292 68.566 68.868 -0.016 0.000 0.863 110 T HN 0.595 nan 8.240 nan 0.000 0.436 111 E N 0.677 120.938 120.200 0.100 0.000 2.077 111 E HA -0.082 4.268 4.350 0.000 0.000 0.193 111 E C 2.239 178.901 176.600 0.103 0.000 0.989 111 E CA 0.812 57.273 56.400 0.102 0.000 0.800 111 E CB -0.305 29.454 29.700 0.098 0.000 0.746 111 E HN 0.397 nan 8.360 nan 0.000 0.452 112 L N 0.920 122.208 121.223 0.108 0.000 2.046 112 L HA -0.192 4.148 4.340 0.000 0.000 0.208 112 L C 2.169 179.186 176.870 0.245 0.000 1.077 112 L CA 1.178 56.110 54.840 0.153 0.000 0.747 112 L CB -0.064 42.080 42.059 0.142 0.000 0.896 112 L HN 0.154 nan 8.230 nan 0.000 0.432 113 L N -0.409 120.912 121.223 0.163 0.000 2.093 113 L HA -0.178 4.162 4.340 0.000 0.000 0.208 113 L C 2.444 179.434 176.870 0.201 0.000 1.085 113 L CA 1.200 56.136 54.840 0.160 0.000 0.755 113 L CB -0.547 41.526 42.059 0.022 0.000 0.904 113 L HN 0.326 nan 8.230 nan 0.000 0.435 114 E N -0.050 120.236 120.200 0.142 0.000 2.265 114 E HA -0.258 4.092 4.350 0.000 0.000 0.196 114 E C 1.966 178.638 176.600 0.120 0.000 0.996 114 E CA 0.820 57.291 56.400 0.118 0.000 0.832 114 E CB 0.054 29.809 29.700 0.091 0.000 0.756 114 E HN 0.446 nan 8.360 nan 0.000 0.491 115 E N -0.195 120.084 120.200 0.131 0.000 2.106 115 E HA -0.158 4.192 4.350 0.000 0.000 0.192 115 E C 1.462 178.068 176.600 0.010 0.000 0.984 115 E CA 0.698 57.123 56.400 0.042 0.000 0.806 115 E CB 0.054 29.745 29.700 -0.014 0.000 0.750 115 E HN 0.188 nan 8.360 nan 0.000 0.458 116 F N 0.129 120.090 119.950 0.018 0.000 2.146 116 F HA 0.034 4.561 4.527 0.000 0.000 0.298 116 F C 1.190 177.002 175.800 0.019 0.000 1.096 116 F CA 0.616 58.627 58.000 0.017 0.000 1.275 116 F CB 0.307 39.316 39.000 0.016 0.000 1.008 116 F HN -0.201 nan 8.300 nan 0.000 0.480 117 S N -0.935 114.898 115.700 0.220 0.000 2.562 117 S HA 0.252 4.722 4.470 0.000 0.000 0.274 117 S C -1.944 172.719 174.600 0.105 0.000 1.160 117 S CA -1.204 57.075 58.200 0.131 0.000 0.933 117 S CB 1.555 64.829 63.200 0.124 0.000 1.100 117 S HN -0.232 nan 8.310 nan 0.000 0.468 118 P HA -0.064 nan 4.420 nan 0.000 0.215 118 P C 0.398 177.737 177.300 0.065 0.000 1.153 118 P CA 1.058 64.197 63.100 0.064 0.000 0.853 118 P CB -0.162 31.567 31.700 0.048 0.000 0.788 119 V N 2.172 122.124 119.914 0.063 0.000 2.341 119 V HA 0.060 4.180 4.120 0.000 0.000 0.248 119 V C 0.422 176.562 176.094 0.077 0.000 1.107 119 V CA 0.188 62.525 62.300 0.062 0.000 1.069 119 V CB -0.164 31.691 31.823 0.052 0.000 1.177 119 V HN -0.150 nan 8.190 nan 0.000 0.492 120 V N 4.084 124.047 119.914 0.081 0.000 2.531 120 V HA 0.442 4.562 4.120 0.000 0.000 0.301 120 V C -0.074 176.083 176.094 0.104 0.000 1.034 120 V CA -0.705 61.651 62.300 0.094 0.000 0.865 120 V CB 2.080 33.950 31.823 0.079 0.000 0.995 120 V HN 0.818 nan 8.190 nan 0.000 0.424 121 E N 4.205 124.494 120.200 0.148 0.000 2.166 121 E HA 0.544 4.894 4.350 0.000 0.000 0.275 121 E C -0.619 176.093 176.600 0.187 0.000 0.941 121 E CA -0.797 55.703 56.400 0.166 0.000 0.784 121 E CB 1.383 31.191 29.700 0.180 0.000 1.115 121 E HN 0.583 nan 8.360 nan 0.000 0.399 122 R N 2.666 123.242 120.500 0.127 0.000 2.486 122 R HA 0.509 4.849 4.340 0.000 0.000 0.286 122 R C -0.875 175.508 176.300 0.137 0.000 0.999 122 R CA -0.866 55.280 56.100 0.076 0.000 0.993 122 R CB 1.012 31.309 30.300 -0.005 0.000 1.084 122 R HN 0.277 nan 8.270 nan 0.000 0.487 123 L N 1.704 122.995 121.223 0.113 0.000 2.529 123 L HA 0.427 4.767 4.340 0.000 0.000 0.260 123 L C -0.103 176.822 176.870 0.092 0.000 0.997 123 L CA 0.588 55.517 54.840 0.148 0.000 0.885 123 L CB 1.345 43.553 42.059 0.248 0.000 1.185 123 L HN 0.889 nan 8.230 nan 0.000 0.442 124 G N 2.770 111.648 108.800 0.129 0.000 2.693 124 G HA2 -0.311 3.649 3.960 0.000 0.000 0.226 124 G HA3 -0.311 3.649 3.960 0.000 0.000 0.226 124 G C 0.100 175.176 174.900 0.294 0.000 1.354 124 G CA 0.173 45.376 45.100 0.171 0.000 0.873 124 G HN 0.350 nan 8.290 nan 0.000 0.562 125 F N 1.349 121.257 119.950 -0.070 0.000 2.754 125 F HA 0.248 4.775 4.527 0.000 0.000 0.297 125 F C 2.097 177.619 175.800 -0.463 0.000 1.122 125 F CA 1.145 59.068 58.000 -0.129 0.000 1.400 125 F CB 0.132 39.237 39.000 0.175 0.000 1.117 125 F HN 0.529 nan 8.300 nan 0.000 0.587 126 D N -2.122 118.121 120.400 -0.262 0.000 2.503 126 D HA 0.091 4.732 4.640 0.000 0.000 0.218 126 D C -0.071 176.017 176.300 -0.353 0.000 1.183 126 D CA 0.058 53.745 54.000 -0.521 0.000 0.827 126 D CB -0.247 40.300 40.800 -0.421 0.000 1.034 126 D HN 0.114 nan 8.370 nan 0.000 0.510 127 E N 0.102 120.148 120.200 -0.257 0.000 2.238 127 E HA 0.502 4.852 4.350 0.000 0.000 0.267 127 E C -0.831 175.605 176.600 -0.273 0.000 0.887 127 E CA -0.939 55.278 56.400 -0.304 0.000 0.769 127 E CB 1.657 31.258 29.700 -0.166 0.000 1.187 127 E HN 0.017 nan 8.360 nan 0.000 0.416 128 N N 2.233 120.701 118.700 -0.386 0.000 2.336 128 N HA 0.309 5.049 4.740 0.000 0.000 0.290 128 N C -1.497 173.867 175.510 -0.244 0.000 1.058 128 N CA -0.434 52.486 53.050 -0.216 0.000 0.865 128 N CB 1.527 39.917 38.487 -0.162 0.000 1.581 128 N HN 0.233 nan 8.380 nan 0.000 0.480 129 F N 0.935 120.905 119.950 0.034 0.000 2.422 129 F HA 0.531 5.058 4.527 0.000 0.000 0.333 129 F C 0.421 176.236 175.800 0.025 0.000 1.095 129 F CA -0.642 57.397 58.000 0.065 0.000 1.038 129 F CB 1.522 40.571 39.000 0.081 0.000 1.156 129 F HN -0.013 nan 8.300 nan 0.000 0.483 130 V N 1.958 121.997 119.914 0.208 0.000 2.686 130 V HA 0.223 4.343 4.120 0.000 0.000 0.306 130 V C -0.955 175.208 176.094 0.115 0.000 1.065 130 V CA -0.971 61.402 62.300 0.122 0.000 0.894 130 V CB 1.897 33.752 31.823 0.053 0.000 1.004 130 V HN 0.627 nan 8.190 nan 0.000 0.424 131 D N 4.157 124.613 120.400 0.093 0.000 2.380 131 D HA 0.315 4.955 4.640 0.000 0.000 0.230 131 D C 0.527 176.866 176.300 0.064 0.000 1.154 131 D CA -0.100 53.943 54.000 0.072 0.000 0.859 131 D CB 1.515 42.347 40.800 0.054 0.000 1.045 131 D HN 0.522 nan 8.370 nan 0.000 0.495 132 L N 2.982 124.242 121.223 0.060 0.000 2.607 132 L HA 0.019 4.359 4.340 0.000 0.000 0.228 132 L C 2.142 179.042 176.870 0.051 0.000 1.123 132 L CA -0.089 54.785 54.840 0.058 0.000 0.890 132 L CB -0.094 41.995 42.059 0.051 0.000 1.103 132 L HN 0.319 nan 8.230 nan 0.000 0.468 133 T N 0.248 114.829 114.554 0.045 0.000 2.592 133 T HA -0.287 4.064 4.350 0.000 0.000 0.267 133 T C 1.643 176.365 174.700 0.037 0.000 1.060 133 T CA 2.026 64.149 62.100 0.038 0.000 1.167 133 T CB -0.193 68.695 68.868 0.032 0.000 0.863 133 T HN 0.452 nan 8.240 nan 0.000 0.431 134 E N 0.428 120.650 120.200 0.037 0.000 2.077 134 E HA -0.095 4.256 4.350 0.000 0.000 0.193 134 E C 2.235 178.858 176.600 0.038 0.000 0.989 134 E CA 0.975 57.396 56.400 0.034 0.000 0.800 134 E CB -0.267 29.453 29.700 0.033 0.000 0.746 134 E HN 0.460 nan 8.360 nan 0.000 0.452 135 M N 0.708 120.336 119.600 0.047 0.000 2.117 135 M HA -0.165 4.315 4.480 0.000 0.000 0.262 135 M C 2.258 178.588 176.300 0.050 0.000 1.065 135 M CA 1.243 56.576 55.300 0.054 0.000 1.114 135 M CB 0.082 32.728 32.600 0.076 0.000 1.361 135 M HN -0.021 nan 8.290 nan 0.000 0.408 136 V N 0.725 120.668 119.914 0.048 0.000 2.287 136 V HA -0.270 3.850 4.120 0.000 0.000 0.248 136 V C 2.395 178.511 176.094 0.036 0.000 1.053 136 V CA 1.900 64.225 62.300 0.043 0.000 1.027 136 V CB -0.849 30.998 31.823 0.041 0.000 0.646 136 V HN 0.477 nan 8.190 nan 0.000 0.447 137 E N 0.172 120.392 120.200 0.033 0.000 2.058 137 E HA -0.269 4.082 4.350 0.000 0.000 0.194 137 E C 2.245 178.861 176.600 0.026 0.000 0.997 137 E CA 1.631 58.048 56.400 0.028 0.000 0.801 137 E CB -0.365 29.351 29.700 0.025 0.000 0.746 137 E HN 0.613 nan 8.360 nan 0.000 0.450 138 K N 0.925 121.341 120.400 0.027 0.000 2.074 138 K HA -0.189 4.131 4.320 0.000 0.000 0.209 138 K C 2.152 178.766 176.600 0.024 0.000 1.048 138 K CA 1.414 57.715 56.287 0.024 0.000 0.926 138 K CB -0.016 32.499 32.500 0.025 0.000 0.713 138 K HN -0.023 nan 8.250 nan 0.000 0.444 139 R N 0.373 120.890 120.500 0.029 0.000 2.075 139 R HA -0.064 4.276 4.340 0.000 0.000 0.232 139 R C 2.512 178.827 176.300 0.024 0.000 1.126 139 R CA 1.307 57.424 56.100 0.028 0.000 0.963 139 R CB -0.330 29.990 30.300 0.035 0.000 0.858 139 R HN 0.262 nan 8.270 nan 0.000 0.435 140 L N 0.770 122.008 121.223 0.025 0.000 1.994 140 L HA -0.227 4.114 4.340 0.000 0.000 0.208 140 L C 2.614 179.495 176.870 0.019 0.000 1.071 140 L CA 1.555 56.409 54.840 0.023 0.000 0.745 140 L CB -0.504 41.570 42.059 0.024 0.000 0.892 140 L HN 0.267 nan 8.230 nan 0.000 0.431 141 Q N -0.476 119.334 119.800 0.018 0.000 2.135 141 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 141 Q C 2.394 178.402 176.000 0.013 0.000 0.981 141 Q CA 2.110 57.922 55.803 0.014 0.000 0.856 141 Q CB -0.285 28.461 28.738 0.014 0.000 0.902 141 Q HN 0.677 nan 8.270 nan 0.000 0.425 142 Q N 0.560 120.369 119.800 0.014 0.000 2.436 142 Q HA 0.036 4.376 4.340 0.000 0.000 0.209 142 Q C 0.965 176.972 176.000 0.012 0.000 0.965 142 Q CA 0.679 56.490 55.803 0.012 0.000 0.910 142 Q CB -0.365 28.380 28.738 0.013 0.000 0.980 142 Q HN 0.264 nan 8.270 nan 0.000 0.491 143 L N 0.786 122.017 121.223 0.014 0.000 2.395 143 L HA 0.405 4.745 4.340 0.000 0.000 0.269 143 L C 0.316 177.193 176.870 0.011 0.000 1.133 143 L CA -0.419 54.429 54.840 0.013 0.000 0.812 143 L CB 1.539 43.607 42.059 0.015 0.000 1.125 143 L HN 0.343 nan 8.230 nan 0.000 0.452 144 Q N 0.720 120.525 119.800 0.010 0.000 2.697 144 Q HA 0.155 4.495 4.340 0.000 0.000 0.196 144 Q C 0.641 176.646 176.000 0.009 0.000 1.121 144 Q CA 0.749 56.557 55.803 0.008 0.000 1.151 144 Q CB 0.606 29.349 28.738 0.007 0.000 1.250 144 Q HN 0.685 nan 8.270 nan 0.000 0.658 145 S N -0.894 114.810 115.700 0.007 0.000 2.572 145 S HA 0.036 4.507 4.470 0.000 0.000 0.228 145 S C -0.117 174.487 174.600 0.007 0.000 0.963 145 S CA 0.586 58.790 58.200 0.007 0.000 0.939 145 S CB -0.103 63.101 63.200 0.006 0.000 0.804 145 S HN 0.620 nan 8.310 nan 0.000 0.480 146 D N -0.226 120.178 120.400 0.007 0.000 2.626 146 D HA 0.190 4.830 4.640 0.000 0.000 0.274 146 D C 1.417 177.722 176.300 0.007 0.000 1.045 146 D CA 0.664 54.668 54.000 0.006 0.000 0.925 146 D CB -0.720 40.084 40.800 0.005 0.000 1.260 146 D HN 0.234 nan 8.370 nan 0.000 0.490 147 E N 0.380 120.585 120.200 0.008 0.000 2.438 147 E HA 0.237 4.588 4.350 0.000 0.000 0.192 147 E C 1.540 178.146 176.600 0.011 0.000 1.110 147 E CA 0.128 56.533 56.400 0.009 0.000 0.893 147 E CB -0.881 28.824 29.700 0.009 0.000 0.990 147 E HN 0.311 nan 8.360 nan 0.000 0.490 148 L N 0.136 121.366 121.223 0.011 0.000 2.375 148 L HA 0.107 4.448 4.340 0.000 0.000 0.215 148 L C 2.341 179.220 176.870 0.015 0.000 1.108 148 L CA 1.827 56.675 54.840 0.014 0.000 0.830 148 L CB 0.360 42.427 42.059 0.013 0.000 0.959 148 L HN 0.345 nan 8.230 nan 0.000 0.457 149 S N -1.842 113.866 115.700 0.012 0.000 2.556 149 S HA 0.263 4.733 4.470 0.000 0.000 0.216 149 S C 1.603 176.210 174.600 0.012 0.000 0.970 149 S CA 0.226 58.433 58.200 0.013 0.000 0.912 149 S CB 0.120 63.325 63.200 0.010 0.000 0.790 149 S HN 0.281 nan 8.310 nan 0.000 0.504 150 A N 1.074 123.901 122.820 0.011 0.000 2.169 150 A HA 0.508 4.829 4.320 0.000 0.000 0.210 150 A C 0.795 178.385 177.584 0.010 0.000 1.168 150 A CA -0.046 51.996 52.037 0.009 0.000 0.813 150 A CB -0.310 18.694 19.000 0.007 0.000 0.861 150 A HN 0.384 nan 8.150 nan 0.000 0.481 151 V N 2.382 122.304 119.914 0.014 0.000 2.681 151 V HA 0.229 4.349 4.120 0.000 0.000 0.306 151 V C 0.870 176.971 176.094 0.013 0.000 1.077 151 V CA 1.144 63.453 62.300 0.016 0.000 1.224 151 V CB -0.022 31.815 31.823 0.023 0.000 0.879 151 V HN 0.687 nan 8.190 nan 0.000 0.494 152 T N 2.031 116.589 114.554 0.006 0.000 2.883 152 T HA 0.651 5.001 4.350 0.000 0.000 0.296 152 T C -0.589 174.106 174.700 -0.008 0.000 1.117 152 T CA -0.723 61.376 62.100 -0.002 0.000 1.006 152 T CB 1.757 70.619 68.868 -0.010 0.000 1.191 152 T HN 0.506 nan 8.240 nan 0.000 0.508 153 V N 0.905 120.808 119.914 -0.018 0.000 2.904 153 V HA 0.665 4.785 4.120 0.000 0.000 0.305 153 V C -0.291 175.775 176.094 -0.047 0.000 1.067 153 V CA -0.213 62.070 62.300 -0.028 0.000 1.044 153 V CB 1.680 33.482 31.823 -0.034 0.000 1.050 153 V HN 1.113 nan 8.190 nan 0.000 0.475 154 S N 3.714 119.384 115.700 -0.051 0.000 2.498 154 S HA 0.819 5.290 4.470 0.000 0.000 0.317 154 S C 0.100 174.639 174.600 -0.101 0.000 1.090 154 S CA 0.259 58.416 58.200 -0.072 0.000 1.089 154 S CB 0.890 64.059 63.200 -0.051 0.000 0.997 154 S HN 1.820 nan 8.310 nan 0.000 0.470 155 G N 2.896 111.590 108.800 -0.177 0.000 2.627 155 G HA2 -0.139 3.821 3.960 0.000 0.000 0.214 155 G HA3 -0.139 3.821 3.960 0.000 0.000 0.214 155 G C -1.003 173.695 174.900 -0.336 0.000 1.331 155 G CA -0.894 44.036 45.100 -0.283 0.000 0.891 155 G HN 0.759 nan 8.290 nan 0.000 0.539 156 H N -0.868 118.103 119.070 -0.165 0.000 2.582 156 H HA 0.424 4.980 4.556 0.000 0.000 0.345 156 H C 0.191 175.501 175.328 -0.030 0.000 1.104 156 H CA 0.179 56.107 56.048 -0.199 0.000 1.390 156 H CB 1.378 30.854 29.762 -0.477 0.000 1.461 156 H HN 0.375 nan 8.280 nan 0.000 0.551 157 V N 5.151 125.126 119.914 0.102 0.000 2.364 157 V HA -0.073 4.047 4.120 0.000 0.000 0.272 157 V C 1.367 177.565 176.094 0.174 0.000 1.036 157 V CA -0.165 62.194 62.300 0.098 0.000 0.880 157 V CB 0.267 32.103 31.823 0.023 0.000 0.991 157 V HN 0.825 nan 8.190 nan 0.000 0.460 158 Y N 5.481 125.853 120.300 0.120 0.000 1.931 158 Y HA -0.393 4.158 4.550 0.000 0.000 0.240 158 Y C 1.858 177.817 175.900 0.098 0.000 1.189 158 Y CA 2.660 60.844 58.100 0.140 0.000 1.059 158 Y CB 0.131 38.634 38.460 0.071 0.000 0.880 158 Y HN 0.699 nan 8.280 nan 0.000 0.507 159 N N 1.009 119.333 118.700 -0.625 0.000 2.451 159 N HA 0.009 4.749 4.740 0.000 0.000 0.264 159 N C -0.527 174.787 175.510 -0.327 0.000 1.167 159 N CA 0.597 53.180 53.050 -0.778 0.000 0.898 159 N CB -0.801 37.154 38.487 -0.888 0.000 1.176 159 N HN 0.499 nan 8.380 nan 0.000 0.507 160 N N 0.094 118.698 118.700 -0.161 0.000 2.708 160 N HA -0.284 4.457 4.740 0.000 0.000 0.249 160 N C -0.702 174.767 175.510 -0.069 0.000 1.097 160 N CA 0.688 53.694 53.050 -0.072 0.000 0.710 160 N CB -1.100 37.349 38.487 -0.064 0.000 1.032 160 N HN 0.685 nan 8.380 nan 0.000 0.551 161 Q N 0.067 119.826 119.800 -0.068 0.000 2.332 161 Q HA 0.273 4.614 4.340 0.000 0.000 0.263 161 Q C -0.540 175.454 176.000 -0.010 0.000 0.979 161 Q CA -0.195 55.586 55.803 -0.036 0.000 0.885 161 Q CB 0.579 29.305 28.738 -0.020 0.000 1.218 161 Q HN 0.393 nan 8.270 nan 0.000 0.405 162 S N 3.432 119.141 115.700 0.016 0.000 2.562 162 S HA 0.231 4.701 4.470 0.000 0.000 0.281 162 S C 0.117 174.764 174.600 0.079 0.000 1.333 162 S CA -0.319 57.904 58.200 0.038 0.000 1.052 162 S CB 0.309 63.536 63.200 0.044 0.000 0.884 162 S HN 0.484 nan 8.310 nan 0.000 0.506 163 I N 3.177 123.796 120.570 0.081 0.000 2.440 163 I HA 0.262 4.432 4.170 0.000 0.000 0.294 163 I C 0.313 176.564 176.117 0.224 0.000 0.995 163 I CA -0.506 60.892 61.300 0.164 0.000 1.306 163 I CB 0.912 38.960 38.000 0.081 0.000 1.407 163 I HN 0.449 nan 8.210 nan 0.000 0.501 164 N N 6.392 125.324 118.700 0.386 0.000 2.518 164 N HA 0.291 5.031 4.740 0.000 0.000 0.254 164 N C 0.504 176.053 175.510 0.064 0.000 0.979 164 N CA -0.347 52.759 53.050 0.093 0.000 0.930 164 N CB 1.389 39.816 38.487 -0.100 0.000 1.152 164 N HN 0.593 nan 8.380 nan 0.000 0.505 165 L N 2.769 124.025 121.223 0.056 0.000 2.187 165 L HA -0.114 4.227 4.340 0.000 0.000 0.213 165 L C 1.663 178.543 176.870 0.016 0.000 1.100 165 L CA 1.038 55.906 54.840 0.045 0.000 0.765 165 L CB -0.068 42.010 42.059 0.033 0.000 0.904 165 L HN 0.530 nan 8.230 nan 0.000 0.437 166 L N -1.074 120.142 121.223 -0.013 0.000 2.599 166 L HA 0.026 4.366 4.340 0.000 0.000 0.230 166 L C 0.714 177.554 176.870 -0.051 0.000 1.141 166 L CA 0.036 54.861 54.840 -0.025 0.000 0.877 166 L CB -0.319 41.724 42.059 -0.026 0.000 1.009 166 L HN 0.153 nan 8.230 nan 0.000 0.447 167 D N 0.999 121.339 120.400 -0.100 0.000 2.365 167 D HA 0.073 4.713 4.640 0.000 0.000 0.237 167 D C 1.389 177.665 176.300 -0.041 0.000 1.190 167 D CA -0.059 53.847 54.000 -0.156 0.000 0.867 167 D CB 1.921 42.426 40.800 -0.491 0.000 1.050 167 D HN 0.000 nan 8.370 nan 0.000 0.491 168 V N 3.207 123.113 119.914 -0.012 0.000 2.453 168 V HA -0.266 3.854 4.120 0.000 0.000 0.252 168 V C 2.176 178.305 176.094 0.057 0.000 1.068 168 V CA 1.253 63.567 62.300 0.024 0.000 1.070 168 V CB -0.809 31.024 31.823 0.016 0.000 0.664 168 V HN 0.543 nan 8.190 nan 0.000 0.461 169 L N -0.781 120.484 121.223 0.071 0.000 2.093 169 L HA -0.071 4.269 4.340 0.000 0.000 0.208 169 L C 2.790 179.783 176.870 0.204 0.000 1.085 169 L CA 1.768 56.681 54.840 0.122 0.000 0.755 169 L CB -0.851 41.286 42.059 0.130 0.000 0.904 169 L HN 0.357 nan 8.230 nan 0.000 0.435 170 H N -0.189 118.896 119.070 0.025 0.000 2.276 170 H HA -0.115 4.441 4.556 0.000 0.000 0.301 170 H C 2.261 177.603 175.328 0.024 0.000 1.073 170 H CA 1.319 57.383 56.048 0.027 0.000 1.311 170 H CB -0.174 29.603 29.762 0.024 0.000 1.379 170 H HN 0.037 nan 8.280 nan 0.000 0.494 171 I N 0.797 121.465 120.570 0.163 0.000 2.151 171 I HA -0.293 3.877 4.170 0.000 0.000 0.243 171 I C 2.287 178.443 176.117 0.066 0.000 1.080 171 I CA 1.433 62.787 61.300 0.089 0.000 1.339 171 I CB -0.866 37.172 38.000 0.064 0.000 1.039 171 I HN 0.255 nan 8.210 nan 0.000 0.409 172 R N 0.205 120.746 120.500 0.067 0.000 2.096 172 R HA -0.108 4.232 4.340 0.000 0.000 0.235 172 R C 2.360 178.688 176.300 0.047 0.000 1.127 172 R CA 1.022 57.154 56.100 0.052 0.000 0.968 172 R CB -0.268 30.062 30.300 0.051 0.000 0.861 172 R HN 0.340 nan 8.270 nan 0.000 0.440 173 L N 0.293 121.545 121.223 0.049 0.000 2.109 173 L HA -0.107 4.233 4.340 0.000 0.000 0.207 173 L C 2.200 179.083 176.870 0.020 0.000 1.086 173 L CA 0.864 55.723 54.840 0.031 0.000 0.760 173 L CB -0.281 41.789 42.059 0.018 0.000 0.910 173 L HN 0.194 nan 8.230 nan 0.000 0.437 174 L N -1.105 120.131 121.223 0.022 0.000 2.056 174 L HA -0.175 4.165 4.340 0.000 0.000 0.207 174 L C 2.555 179.435 176.870 0.017 0.000 1.078 174 L CA 0.814 55.662 54.840 0.013 0.000 0.749 174 L CB -0.619 41.451 42.059 0.018 0.000 0.901 174 L HN 0.077 nan 8.230 nan 0.000 0.433 175 V N 0.551 120.481 119.914 0.026 0.000 2.343 175 V HA -0.218 3.902 4.120 0.000 0.000 0.247 175 V C 2.658 178.768 176.094 0.026 0.000 1.051 175 V CA 2.027 64.343 62.300 0.028 0.000 1.036 175 V CB -1.141 30.702 31.823 0.033 0.000 0.654 175 V HN 0.576 nan 8.190 nan 0.000 0.451 176 G N 0.091 108.906 108.800 0.026 0.000 2.422 176 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 176 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 176 G C 1.834 176.740 174.900 0.009 0.000 1.146 176 G CA 1.336 46.449 45.100 0.023 0.000 0.769 176 G HN 0.660 nan 8.290 nan 0.000 0.547 177 S N -0.069 115.635 115.700 0.006 0.000 2.423 177 S HA -0.089 4.381 4.470 0.000 0.000 0.231 177 S C 2.140 176.733 174.600 -0.013 0.000 1.014 177 S CA 1.426 59.623 58.200 -0.005 0.000 0.965 177 S CB -0.255 62.941 63.200 -0.006 0.000 0.785 177 S HN 0.544 nan 8.310 nan 0.000 0.495 178 Q N 0.719 120.519 119.800 -0.001 0.000 2.079 178 Q HA 0.115 4.455 4.340 0.000 0.000 0.200 178 Q C 2.171 178.178 176.000 0.011 0.000 0.974 178 Q CA 1.631 57.437 55.803 0.006 0.000 0.840 178 Q CB -0.375 28.374 28.738 0.019 0.000 0.898 178 Q HN 0.617 nan 8.270 nan 0.000 0.430 179 I N 0.485 121.064 120.570 0.015 0.000 2.394 179 I HA -0.232 3.938 4.170 0.000 0.000 0.251 179 I C 2.339 178.397 176.117 -0.099 0.000 1.136 179 I CA 0.749 62.056 61.300 0.011 0.000 1.425 179 I CB -0.328 37.695 38.000 0.039 0.000 1.079 179 I HN 0.153 nan 8.210 nan 0.000 0.425 180 A N 0.883 123.651 122.820 -0.086 0.000 1.902 180 A HA -0.138 4.182 4.320 0.000 0.000 0.217 180 A C 2.561 180.073 177.584 -0.119 0.000 1.181 180 A CA 1.786 53.749 52.037 -0.123 0.000 0.623 180 A CB -0.764 18.194 19.000 -0.070 0.000 0.818 180 A HN 0.411 nan 8.150 nan 0.000 0.443 181 A N -0.229 122.549 122.820 -0.070 0.000 1.933 181 A HA -0.155 4.166 4.320 0.000 0.000 0.218 181 A C 1.908 179.471 177.584 -0.036 0.000 1.175 181 A CA 1.645 53.651 52.037 -0.052 0.000 0.628 181 A CB -0.480 18.498 19.000 -0.036 0.000 0.814 181 A HN 0.640 nan 8.150 nan 0.000 0.444 182 E N -0.612 119.577 120.200 -0.018 0.000 2.072 182 E HA -0.152 4.198 4.350 0.000 0.000 0.191 182 E C 2.082 178.674 176.600 -0.014 0.000 0.985 182 E CA 1.416 57.859 56.400 0.072 0.000 0.801 182 E CB -0.264 29.570 29.700 0.223 0.000 0.750 182 E HN 0.670 nan 8.360 nan 0.000 0.452 183 M N 0.133 119.500 119.600 -0.387 0.000 2.117 183 M HA -0.143 4.337 4.480 0.000 0.000 0.262 183 M C 2.273 178.447 176.300 -0.209 0.000 1.065 183 M CA 1.474 56.379 55.300 -0.659 0.000 1.114 183 M CB -0.186 31.939 32.600 -0.793 0.000 1.361 183 M HN -0.030 nan 8.290 nan 0.000 0.408 184 R N -0.208 120.212 120.500 -0.133 0.000 2.092 184 R HA -0.144 4.197 4.340 0.000 0.000 0.231 184 R C 2.167 178.488 176.300 0.035 0.000 1.119 184 R CA 1.219 57.291 56.100 -0.047 0.000 0.970 184 R CB -0.254 30.014 30.300 -0.053 0.000 0.864 184 R HN 0.232 nan 8.270 nan 0.000 0.440 185 E N 0.903 121.130 120.200 0.044 0.000 2.028 185 E HA -0.116 4.234 4.350 0.000 0.000 0.191 185 E C 1.848 178.538 176.600 0.149 0.000 0.988 185 E CA 1.658 58.120 56.400 0.104 0.000 0.799 185 E CB -0.212 29.539 29.700 0.085 0.000 0.755 185 E HN 0.301 nan 8.360 nan 0.000 0.447 186 A N 0.265 123.180 122.820 0.157 0.000 1.908 186 A HA -0.201 4.119 4.320 0.000 0.000 0.218 186 A C 2.336 180.003 177.584 0.137 0.000 1.181 186 A CA 1.867 54.014 52.037 0.183 0.000 0.627 186 A CB -0.589 18.616 19.000 0.341 0.000 0.818 186 A HN 0.349 nan 8.150 nan 0.000 0.445 187 M N -2.468 117.202 119.600 0.116 0.000 2.159 187 M HA -0.154 4.326 4.480 0.000 0.000 0.263 187 M C 2.201 178.568 176.300 0.111 0.000 1.063 187 M CA 1.890 57.247 55.300 0.095 0.000 1.110 187 M CB -0.312 32.325 32.600 0.061 0.000 1.374 187 M HN 0.660 nan 8.290 nan 0.000 0.411 188 Y N 1.004 121.323 120.300 0.032 0.000 2.206 188 Y HA -0.127 4.424 4.550 0.000 0.000 0.292 188 Y C 2.121 178.041 175.900 0.034 0.000 1.123 188 Y CA 1.476 59.594 58.100 0.030 0.000 1.142 188 Y CB -0.313 38.157 38.460 0.017 0.000 1.006 188 Y HN 0.228 nan 8.280 nan 0.000 0.518 189 N N 0.231 118.926 118.700 -0.009 0.000 2.166 189 N HA -0.168 4.572 4.740 0.000 0.000 0.186 189 N C 1.619 177.073 175.510 -0.092 0.000 1.019 189 N CA 1.736 54.740 53.050 -0.076 0.000 0.856 189 N CB -0.307 38.209 38.487 0.048 0.000 0.993 189 N HN 0.591 nan 8.380 nan 0.000 0.426 190 Q N -0.365 119.415 119.800 -0.032 0.000 2.302 190 Q HA 0.210 4.550 4.340 0.000 0.000 0.202 190 Q C 1.332 177.314 176.000 -0.029 0.000 0.936 190 Q CA 0.530 56.323 55.803 -0.017 0.000 0.886 190 Q CB 0.569 29.324 28.738 0.028 0.000 0.986 190 Q HN 0.313 nan 8.270 nan 0.000 0.487 191 L N -2.173 119.027 121.223 -0.039 0.000 3.039 191 L HA 0.355 4.695 4.340 0.000 0.000 0.269 191 L C 0.861 177.698 176.870 -0.055 0.000 1.169 191 L CA 0.247 55.076 54.840 -0.018 0.000 0.986 191 L CB 0.905 42.990 42.059 0.042 0.000 1.377 191 L HN 0.266 nan 8.230 nan 0.000 0.575 192 G N 1.637 110.328 108.800 -0.181 0.000 2.147 192 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 192 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 192 G C -0.094 174.809 174.900 0.006 0.000 1.005 192 G CA 0.133 45.080 45.100 -0.255 0.000 0.713 192 G HN 0.209 nan 8.290 nan 0.000 0.515 193 L N 0.953 122.245 121.223 0.115 0.000 2.334 193 L HA 0.747 5.087 4.340 0.000 0.000 0.276 193 L C 0.915 177.947 176.870 0.269 0.000 1.014 193 L CA -0.443 54.523 54.840 0.210 0.000 0.815 193 L CB 2.111 44.286 42.059 0.192 0.000 1.268 193 L HN 0.328 nan 8.230 nan 0.000 0.428 194 T N -0.930 113.749 114.554 0.209 0.000 2.952 194 T HA 0.938 5.288 4.350 0.000 0.000 0.286 194 T C -0.059 174.678 174.700 0.061 0.000 1.024 194 T CA -0.518 61.645 62.100 0.105 0.000 1.029 194 T CB 2.232 71.112 68.868 0.020 0.000 1.094 194 T HN 0.858 nan 8.240 nan 0.000 0.515 195 G N -1.023 107.780 108.800 0.005 0.000 2.441 195 G HA2 0.499 4.459 3.960 0.000 0.000 0.294 195 G HA3 0.499 4.459 3.960 0.000 0.000 0.294 195 G C -1.331 173.545 174.900 -0.040 0.000 1.393 195 G CA -0.682 44.409 45.100 -0.016 0.000 0.796 195 G HN 1.004 nan 8.290 nan 0.000 0.494 196 C N -0.452 118.819 119.300 -0.049 0.000 2.401 196 C HA 1.013 5.473 4.460 0.000 0.000 0.356 196 C C 0.666 175.613 174.990 -0.073 0.000 1.192 196 C CA 0.303 59.302 59.018 -0.032 0.000 2.028 196 C CB 1.018 28.764 27.740 0.009 0.000 2.344 196 C HN 1.347 nan 8.230 nan 0.000 0.525 197 A N 0.410 123.209 122.820 -0.035 0.000 2.515 197 A HA 0.881 5.201 4.320 0.000 0.000 0.298 197 A C -0.583 177.012 177.584 0.018 0.000 1.059 197 A CA -0.158 51.846 52.037 -0.054 0.000 0.698 197 A CB 1.274 20.232 19.000 -0.070 0.000 1.289 197 A HN 1.321 nan 8.150 nan 0.000 0.404 198 G N -0.048 108.773 108.800 0.035 0.000 2.566 198 G HA2 0.585 4.546 3.960 0.000 0.000 0.311 198 G HA3 0.585 4.546 3.960 0.000 0.000 0.311 198 G C -1.461 173.479 174.900 0.067 0.000 1.322 198 G CA -0.468 44.677 45.100 0.075 0.000 0.969 198 G HN 0.978 nan 8.290 nan 0.000 0.490 199 V N 1.199 121.147 119.914 0.057 0.000 2.444 199 V HA 0.850 4.970 4.120 0.000 0.000 0.294 199 V C 0.316 176.436 176.094 0.043 0.000 1.022 199 V CA -0.022 62.307 62.300 0.049 0.000 0.850 199 V CB 0.718 32.561 31.823 0.034 0.000 0.992 199 V HN 1.265 nan 8.190 nan 0.000 0.426 200 A N 3.473 126.321 122.820 0.047 0.000 2.534 200 A HA 0.760 5.080 4.320 0.000 0.000 0.300 200 A C 0.649 178.256 177.584 0.038 0.000 1.223 200 A CA 0.279 52.335 52.037 0.033 0.000 0.666 200 A CB 1.173 20.183 19.000 0.018 0.000 1.316 200 A HN 0.996 nan 8.150 nan 0.000 0.468 201 S N -0.575 115.143 115.700 0.030 0.000 2.548 201 S HA 0.222 4.692 4.470 0.000 0.000 0.215 201 S C 0.279 174.892 174.600 0.022 0.000 0.976 201 S CA 0.744 58.962 58.200 0.030 0.000 0.908 201 S CB -0.760 62.459 63.200 0.030 0.000 0.781 201 S HN 1.279 nan 8.310 nan 0.000 0.519 202 N N -0.259 118.453 118.700 0.019 0.000 2.934 202 N HA 0.356 5.096 4.740 0.000 0.000 0.253 202 N C -0.135 175.379 175.510 0.007 0.000 1.466 202 N CA -1.082 51.968 53.050 0.001 0.000 0.858 202 N CB 0.656 39.134 38.487 -0.016 0.000 1.459 202 N HN -0.197 nan 8.380 nan 0.000 0.532 203 K N -0.555 119.814 120.400 -0.052 0.000 2.057 203 K HA -0.089 4.231 4.320 0.000 0.000 0.207 203 K C 1.518 178.122 176.600 0.006 0.000 1.049 203 K CA 1.370 57.609 56.287 -0.080 0.000 0.931 203 K CB -0.460 31.748 32.500 -0.487 0.000 0.714 203 K HN 0.476 nan 8.250 nan 0.000 0.440 204 L N 1.724 122.917 121.223 -0.050 0.000 1.989 204 L HA -0.190 4.150 4.340 0.000 0.000 0.211 204 L C 1.995 178.846 176.870 -0.031 0.000 1.071 204 L CA 1.676 56.492 54.840 -0.039 0.000 0.749 204 L CB -0.539 41.493 42.059 -0.045 0.000 0.890 204 L HN 0.107 nan 8.230 nan 0.000 0.431 205 L N -0.524 120.683 121.223 -0.027 0.000 2.093 205 L HA -0.141 4.199 4.340 0.000 0.000 0.208 205 L C 2.712 179.565 176.870 -0.027 0.000 1.085 205 L CA 1.023 55.836 54.840 -0.044 0.000 0.755 205 L CB -1.001 41.036 42.059 -0.037 0.000 0.904 205 L HN 0.446 nan 8.230 nan 0.000 0.435 206 A N 0.308 123.148 122.820 0.034 0.000 1.902 206 A HA -0.251 4.069 4.320 0.000 0.000 0.217 206 A C 2.409 180.010 177.584 0.028 0.000 1.181 206 A CA 1.958 54.045 52.037 0.083 0.000 0.623 206 A CB -0.401 18.719 19.000 0.199 0.000 0.818 206 A HN 0.321 nan 8.150 nan 0.000 0.443 207 K N -0.411 119.933 120.400 -0.092 0.000 2.097 207 K HA 0.013 4.333 4.320 0.000 0.000 0.205 207 K C 1.847 178.355 176.600 -0.154 0.000 1.050 207 K CA 1.002 57.040 56.287 -0.415 0.000 0.938 207 K CB -0.248 31.987 32.500 -0.441 0.000 0.718 207 K HN 0.479 nan 8.250 nan 0.000 0.442 208 L N 0.127 121.291 121.223 -0.098 0.000 2.056 208 L HA -0.122 4.218 4.340 0.000 0.000 0.207 208 L C 2.338 179.155 176.870 -0.088 0.000 1.078 208 L CA 0.711 55.496 54.840 -0.090 0.000 0.749 208 L CB -0.277 41.716 42.059 -0.110 0.000 0.901 208 L HN 0.074 nan 8.230 nan 0.000 0.433 209 V N -0.411 119.445 119.914 -0.097 0.000 3.041 209 V HA -0.162 3.958 4.120 0.000 0.000 0.260 209 V C 2.569 178.682 176.094 0.031 0.000 1.105 209 V CA 1.548 63.797 62.300 -0.086 0.000 1.125 209 V CB 0.077 31.825 31.823 -0.124 0.000 0.730 209 V HN 0.629 nan 8.190 nan 0.000 0.479 210 S N -0.064 115.674 115.700 0.064 0.000 2.447 210 S HA -0.018 4.452 4.470 0.000 0.000 0.233 210 S C 1.777 176.430 174.600 0.088 0.000 1.006 210 S CA 1.144 59.408 58.200 0.107 0.000 0.957 210 S CB -0.356 62.959 63.200 0.191 0.000 0.773 210 S HN 0.604 nan 8.310 nan 0.000 0.507 211 G N 0.435 109.268 108.800 0.055 0.000 3.189 211 G HA2 0.303 4.264 3.960 0.000 0.000 0.225 211 G HA3 0.303 4.264 3.960 0.000 0.000 0.225 211 G C 1.018 175.908 174.900 -0.017 0.000 1.159 211 G CA 0.213 45.332 45.100 0.031 0.000 0.763 211 G HN 0.409 nan 8.290 nan 0.000 0.549 212 V N 0.018 119.912 119.914 -0.033 0.000 2.358 212 V HA 0.076 4.196 4.120 0.000 0.000 0.246 212 V C 0.620 176.422 176.094 -0.488 0.000 1.047 212 V CA 1.076 63.249 62.300 -0.212 0.000 1.035 212 V CB -0.443 31.308 31.823 -0.121 0.000 0.658 212 V HN 0.294 nan 8.190 nan 0.000 0.452 213 F N 0.204 120.135 119.950 -0.032 0.000 2.359 213 F HA 0.429 4.957 4.527 0.000 0.000 0.369 213 F C 1.189 176.973 175.800 -0.026 0.000 1.084 213 F CA -0.694 57.250 58.000 -0.093 0.000 1.096 213 F CB 1.114 39.956 39.000 -0.263 0.000 1.335 213 F HN -0.225 nan 8.300 nan 0.000 0.457 214 K N 1.879 122.327 120.400 0.080 0.000 2.009 214 K HA -0.034 4.286 4.320 0.000 0.000 0.210 214 K C -1.691 174.918 176.600 0.015 0.000 1.049 214 K CA 1.092 57.423 56.287 0.073 0.000 0.929 214 K CB -1.055 31.510 32.500 0.108 0.000 0.714 214 K HN 0.317 nan 8.250 nan 0.000 0.440 215 P HA 0.174 nan 4.420 nan 0.000 0.297 215 P C -0.616 176.592 177.300 -0.154 0.000 1.331 215 P CA -0.378 62.556 63.100 -0.277 0.000 0.803 215 P CB 0.748 32.151 31.700 -0.496 0.000 0.929 216 N N 2.256 120.869 118.700 -0.144 0.000 2.689 216 N HA -0.238 4.502 4.740 0.000 0.000 0.263 216 N C -0.975 174.509 175.510 -0.044 0.000 0.987 216 N CA 1.227 54.221 53.050 -0.092 0.000 0.782 216 N CB -0.910 37.498 38.487 -0.131 0.000 0.903 216 N HN 0.518 nan 8.380 nan 0.000 0.547 217 Q N -0.596 119.214 119.800 0.015 0.000 2.553 217 Q HA 0.473 4.813 4.340 0.000 0.000 0.293 217 Q C -0.931 175.128 176.000 0.100 0.000 1.038 217 Q CA -0.994 54.853 55.803 0.072 0.000 0.777 217 Q CB 1.696 30.551 28.738 0.196 0.000 1.487 217 Q HN 0.506 nan 8.270 nan 0.000 0.426 218 Q N -0.505 119.364 119.800 0.116 0.000 2.451 218 Q HA 0.827 5.167 4.340 0.000 0.000 0.281 218 Q C -1.304 174.814 176.000 0.198 0.000 1.099 218 Q CA -0.841 55.028 55.803 0.111 0.000 0.806 218 Q CB 2.497 31.248 28.738 0.022 0.000 1.419 218 Q HN 0.471 nan 8.270 nan 0.000 0.427 219 T N 0.838 115.509 114.554 0.196 0.000 2.952 219 T HA 0.442 4.792 4.350 0.000 0.000 0.305 219 T C -1.419 173.376 174.700 0.157 0.000 1.064 219 T CA -0.664 61.587 62.100 0.251 0.000 1.008 219 T CB 1.873 70.979 68.868 0.396 0.000 1.078 219 T HN 0.539 nan 8.240 nan 0.000 0.459 220 V N 3.751 123.747 119.914 0.136 0.000 2.630 220 V HA 0.819 4.940 4.120 0.000 0.000 0.305 220 V C -1.149 175.009 176.094 0.105 0.000 1.046 220 V CA -0.988 61.363 62.300 0.084 0.000 0.934 220 V CB 1.556 33.403 31.823 0.040 0.000 1.003 220 V HN 0.772 nan 8.190 nan 0.000 0.451 221 L N 6.969 128.227 121.223 0.058 0.000 2.298 221 L HA 0.562 4.902 4.340 0.000 0.000 0.284 221 L C -0.603 176.282 176.870 0.024 0.000 1.013 221 L CA 0.074 54.945 54.840 0.052 0.000 0.824 221 L CB 1.058 43.098 42.059 -0.032 0.000 1.221 221 L HN 0.658 nan 8.230 nan 0.000 0.418 222 L N 7.117 128.349 121.223 0.014 0.000 2.418 222 L HA 0.356 4.696 4.340 0.000 0.000 0.265 222 L C -1.258 175.639 176.870 0.045 0.000 1.143 222 L CA -1.650 53.152 54.840 -0.063 0.000 0.809 222 L CB 0.681 42.588 42.059 -0.253 0.000 1.124 222 L HN 0.481 nan 8.230 nan 0.000 0.456 223 P HA -0.198 nan 4.420 nan 0.000 0.216 223 P C 0.827 178.198 177.300 0.119 0.000 1.157 223 P CA 1.191 64.356 63.100 0.108 0.000 0.880 223 P CB 0.238 32.016 31.700 0.129 0.000 0.791 224 E N -0.969 119.317 120.200 0.143 0.000 2.396 224 E HA -0.078 4.272 4.350 0.000 0.000 0.200 224 E C 1.383 178.066 176.600 0.138 0.000 1.023 224 E CA 1.047 57.527 56.400 0.133 0.000 0.857 224 E CB -0.719 29.063 29.700 0.138 0.000 0.775 224 E HN 0.209 nan 8.360 nan 0.000 0.525 225 S N -0.940 114.853 115.700 0.155 0.000 2.554 225 S HA 0.028 4.498 4.470 0.000 0.000 0.226 225 S C 1.504 176.248 174.600 0.239 0.000 0.980 225 S CA -0.276 58.062 58.200 0.229 0.000 0.939 225 S CB -0.011 63.374 63.200 0.310 0.000 0.832 225 S HN 0.495 nan 8.310 nan 0.000 0.486 226 C N 2.199 121.582 119.300 0.138 0.000 2.398 226 C HA -0.149 4.311 4.460 0.000 0.000 0.276 226 C C 2.649 177.686 174.990 0.078 0.000 1.222 226 C CA 1.316 60.377 59.018 0.072 0.000 1.746 226 C CB -0.855 26.920 27.740 0.059 0.000 2.039 226 C HN 0.449 nan 8.230 nan 0.000 0.470 227 Q N -0.261 119.615 119.800 0.126 0.000 2.084 227 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 227 Q C 2.143 178.256 176.000 0.188 0.000 0.978 227 Q CA 1.748 57.624 55.803 0.122 0.000 0.844 227 Q CB -1.045 27.815 28.738 0.203 0.000 0.898 227 Q HN 0.825 nan 8.270 nan 0.000 0.426 228 H N 0.608 119.784 119.070 0.177 0.000 2.352 228 H HA -0.063 4.494 4.556 0.000 0.000 0.299 228 H C 2.001 177.462 175.328 0.222 0.000 1.097 228 H CA 1.076 57.254 56.048 0.216 0.000 1.311 228 H CB -0.079 29.823 29.762 0.234 0.000 1.377 228 H HN 0.179 nan 8.280 nan 0.000 0.504 229 L N 0.109 121.528 121.223 0.326 0.000 2.027 229 L HA -0.168 4.172 4.340 0.000 0.000 0.206 229 L C 2.606 179.455 176.870 -0.034 0.000 1.074 229 L CA 1.198 56.068 54.840 0.050 0.000 0.745 229 L CB -0.399 41.458 42.059 -0.337 0.000 0.898 229 L HN 0.212 nan 8.230 nan 0.000 0.433 230 I N -0.362 120.157 120.570 -0.086 0.000 2.252 230 I HA -0.302 3.868 4.170 0.000 0.000 0.245 230 I C 2.379 178.368 176.117 -0.213 0.000 1.102 230 I CA 1.519 62.707 61.300 -0.186 0.000 1.385 230 I CB -0.428 37.404 38.000 -0.280 0.000 1.064 230 I HN 0.286 nan 8.210 nan 0.000 0.414 231 H N -0.596 118.430 119.070 -0.074 0.000 2.556 231 H HA 0.126 4.682 4.556 0.000 0.000 0.268 231 H C 2.322 177.583 175.328 -0.112 0.000 0.996 231 H CA 0.971 56.957 56.048 -0.103 0.000 1.157 231 H CB -0.175 29.518 29.762 -0.115 0.000 1.355 231 H HN 0.431 nan 8.280 nan 0.000 0.597 232 S N 0.088 115.786 115.700 -0.003 0.000 2.489 232 S HA 0.014 4.484 4.470 0.000 0.000 0.228 232 S C 1.064 175.660 174.600 -0.007 0.000 0.995 232 S CA -0.138 58.052 58.200 -0.015 0.000 0.934 232 S CB -0.320 62.910 63.200 0.051 0.000 0.771 232 S HN 0.132 nan 8.310 nan 0.000 0.522 233 L N 2.268 123.482 121.223 -0.015 0.000 2.461 233 L HA 0.250 4.590 4.340 0.000 0.000 0.272 233 L C 1.183 178.052 176.870 -0.003 0.000 1.197 233 L CA -0.447 54.386 54.840 -0.012 0.000 0.836 233 L CB 0.139 42.181 42.059 -0.028 0.000 1.105 233 L HN 0.181 nan 8.230 nan 0.000 0.477 234 N N -0.231 118.479 118.700 0.017 0.000 2.299 234 N HA 0.031 4.771 4.740 0.000 0.000 0.187 234 N C -0.307 175.235 175.510 0.053 0.000 1.099 234 N CA 0.405 53.469 53.050 0.024 0.000 0.867 234 N CB 0.395 38.901 38.487 0.032 0.000 0.974 234 N HN 0.491 nan 8.380 nan 0.000 0.477 235 H N -0.113 118.941 119.070 -0.026 0.000 3.123 235 H HA 0.075 4.631 4.556 0.000 0.000 0.346 235 H C 0.767 176.071 175.328 -0.041 0.000 1.138 235 H CA -0.619 55.410 56.048 -0.031 0.000 1.273 235 H CB 1.436 31.183 29.762 -0.025 0.000 1.926 235 H HN -0.150 nan 8.280 nan 0.000 0.524 236 I N 2.345 122.928 120.570 0.021 0.000 2.623 236 I HA -0.211 3.959 4.170 0.000 0.000 0.261 236 I C 1.833 178.032 176.117 0.137 0.000 1.204 236 I CA 1.519 62.853 61.300 0.056 0.000 1.444 236 I CB -0.555 37.421 38.000 -0.039 0.000 1.094 236 I HN 0.420 nan 8.210 nan 0.000 0.451 237 K N 1.008 121.571 120.400 0.271 0.000 2.487 237 K HA 0.060 4.380 4.320 0.000 0.000 0.192 237 K C 1.277 177.898 176.600 0.035 0.000 1.027 237 K CA 0.760 57.091 56.287 0.073 0.000 1.054 237 K CB -0.349 32.119 32.500 -0.053 0.000 0.824 237 K HN 0.494 nan 8.250 nan 0.000 0.510 238 E N 1.132 121.364 120.200 0.053 0.000 2.442 238 E HA 0.098 4.448 4.350 0.000 0.000 0.195 238 E C 0.072 176.671 176.600 -0.002 0.000 1.030 238 E CA -0.053 56.358 56.400 0.018 0.000 0.869 238 E CB 0.123 29.837 29.700 0.022 0.000 0.857 238 E HN 0.324 nan 8.360 nan 0.000 0.505 239 I N 3.224 123.792 120.570 -0.002 0.000 2.517 239 I HA 0.052 4.222 4.170 0.000 0.000 0.285 239 I C -2.246 173.861 176.117 -0.017 0.000 1.106 239 I CA -2.029 59.258 61.300 -0.022 0.000 1.402 239 I CB 0.386 38.368 38.000 -0.030 0.000 1.399 239 I HN -0.311 nan 8.210 nan 0.000 0.535 240 P HA 0.072 nan 4.420 nan 0.000 0.262 240 P C 0.668 177.958 177.300 -0.017 0.000 1.199 240 P CA 0.571 63.661 63.100 -0.016 0.000 0.763 240 P CB 0.595 32.282 31.700 -0.020 0.000 0.790 241 G N 2.950 111.744 108.800 -0.009 0.000 2.192 241 G HA2 -0.156 3.804 3.960 0.000 0.000 0.193 241 G HA3 -0.156 3.804 3.960 0.000 0.000 0.193 241 G C -0.058 174.837 174.900 -0.009 0.000 0.999 241 G CA -0.530 44.562 45.100 -0.012 0.000 0.659 241 G HN 0.481 nan 8.290 nan 0.000 0.503 242 I N 1.800 122.367 120.570 -0.005 0.000 2.493 242 I HA 0.528 4.698 4.170 0.000 0.000 0.279 242 I C 1.002 177.122 176.117 0.005 0.000 1.045 242 I CA -0.385 60.912 61.300 -0.005 0.000 1.106 242 I CB 1.230 39.226 38.000 -0.007 0.000 1.216 242 I HN 0.149 nan 8.210 nan 0.000 0.459 243 G N 2.752 111.560 108.800 0.014 0.000 2.574 243 G HA2 0.062 4.022 3.960 0.000 0.000 0.248 243 G HA3 0.062 4.022 3.960 0.000 0.000 0.248 243 G C 0.360 175.295 174.900 0.058 0.000 1.422 243 G CA 0.011 45.136 45.100 0.042 0.000 1.051 243 G HN 0.518 nan 8.290 nan 0.000 0.560 244 Y N 1.095 121.374 120.300 -0.035 0.000 2.097 244 Y HA -0.147 4.403 4.550 0.000 0.000 0.282 244 Y C 3.234 179.114 175.900 -0.034 0.000 1.152 244 Y CA 3.476 61.551 58.100 -0.042 0.000 1.136 244 Y CB -0.609 37.828 38.460 -0.037 0.000 0.975 244 Y HN 0.497 nan 8.280 nan 0.000 0.498 245 K N -0.280 120.117 120.400 -0.004 0.000 2.001 245 K HA -0.232 4.088 4.320 0.000 0.000 0.214 245 K C 2.011 178.532 176.600 -0.131 0.000 1.050 245 K CA 2.783 59.019 56.287 -0.086 0.000 0.934 245 K CB -2.105 30.400 32.500 0.007 0.000 0.718 245 K HN 0.641 nan 8.250 nan 0.000 0.443 246 T N -0.907 113.598 114.554 -0.081 0.000 2.821 246 T HA 0.155 4.505 4.350 0.000 0.000 0.267 246 T C 2.379 177.017 174.700 -0.103 0.000 1.046 246 T CA 1.333 63.384 62.100 -0.081 0.000 1.139 246 T CB -0.513 68.325 68.868 -0.050 0.000 0.871 246 T HN 0.599 nan 8.240 nan 0.000 0.454 247 A N 2.178 124.931 122.820 -0.111 0.000 1.948 247 A HA -0.154 4.166 4.320 0.000 0.000 0.220 247 A C 2.422 179.919 177.584 -0.145 0.000 1.177 247 A CA 1.387 53.366 52.037 -0.097 0.000 0.636 247 A CB -0.434 18.492 19.000 -0.124 0.000 0.815 247 A HN 0.267 nan 8.150 nan 0.000 0.449 248 K N -0.792 119.451 120.400 -0.261 0.000 2.031 248 K HA -0.098 4.222 4.320 0.000 0.000 0.205 248 K C 2.084 178.590 176.600 -0.156 0.000 1.049 248 K CA 1.258 57.391 56.287 -0.257 0.000 0.939 248 K CB -1.301 30.963 32.500 -0.394 0.000 0.717 248 K HN 0.566 nan 8.250 nan 0.000 0.438 249 C N 1.170 120.386 119.300 -0.141 0.000 2.437 249 C HA 0.032 4.492 4.460 0.000 0.000 0.283 249 C C 2.478 177.397 174.990 -0.118 0.000 1.424 249 C CA 0.316 59.270 59.018 -0.107 0.000 1.782 249 C CB -1.082 26.604 27.740 -0.091 0.000 1.833 249 C HN 0.314 nan 8.230 nan 0.000 0.532 250 L N -0.205 120.943 121.223 -0.125 0.000 2.202 250 L HA 0.056 4.397 4.340 0.000 0.000 0.205 250 L C 2.671 179.468 176.870 -0.122 0.000 1.083 250 L CA 1.049 55.794 54.840 -0.158 0.000 0.790 250 L CB -0.674 41.302 42.059 -0.139 0.000 0.942 250 L HN 0.288 nan 8.230 nan 0.000 0.452 251 E N 0.641 120.799 120.200 -0.069 0.000 2.153 251 E HA -0.201 4.149 4.350 0.000 0.000 0.194 251 E C 2.086 178.662 176.600 -0.040 0.000 0.988 251 E CA 1.140 57.521 56.400 -0.032 0.000 0.811 251 E CB -0.073 29.620 29.700 -0.013 0.000 0.746 251 E HN 0.464 nan 8.360 nan 0.000 0.466 252 A N 0.425 123.212 122.820 -0.055 0.000 2.206 252 A HA -0.002 4.318 4.320 0.000 0.000 0.211 252 A C 1.815 179.385 177.584 -0.025 0.000 1.158 252 A CA 0.512 52.528 52.037 -0.036 0.000 0.761 252 A CB -0.081 18.895 19.000 -0.041 0.000 0.801 252 A HN 0.122 nan 8.150 nan 0.000 0.473 253 L N -1.550 119.641 121.223 -0.053 0.000 2.640 253 L HA 0.294 4.635 4.340 0.000 0.000 0.230 253 L C 1.298 178.192 176.870 0.040 0.000 1.123 253 L CA 0.500 55.325 54.840 -0.024 0.000 0.900 253 L CB 0.211 42.160 42.059 -0.184 0.000 1.146 253 L HN 0.480 nan 8.230 nan 0.000 0.484 254 G N 1.586 110.390 108.800 0.006 0.000 2.248 254 G HA2 -0.233 3.727 3.960 0.000 0.000 0.252 254 G HA3 -0.233 3.727 3.960 0.000 0.000 0.252 254 G C -0.199 174.710 174.900 0.015 0.000 1.085 254 G CA -0.337 44.785 45.100 0.037 0.000 0.845 254 G HN 0.266 nan 8.290 nan 0.000 0.494 255 I N -0.190 120.338 120.570 -0.069 0.000 2.476 255 I HA 0.347 4.517 4.170 0.000 0.000 0.281 255 I C 0.482 176.517 176.117 -0.137 0.000 1.040 255 I CA -0.846 60.383 61.300 -0.118 0.000 1.094 255 I CB 1.575 39.426 38.000 -0.248 0.000 1.219 255 I HN 0.102 nan 8.210 nan 0.000 0.450 256 N N 1.827 120.418 118.700 -0.182 0.000 2.529 256 N HA 0.021 4.761 4.740 0.000 0.000 0.231 256 N C 0.473 175.631 175.510 -0.586 0.000 1.072 256 N CA -0.026 52.793 53.050 -0.385 0.000 0.854 256 N CB 0.561 38.915 38.487 -0.222 0.000 1.465 256 N HN 0.603 nan 8.380 nan 0.000 0.452 257 S N -0.317 115.205 115.700 -0.297 0.000 2.672 257 S HA 0.306 4.776 4.470 0.000 0.000 0.276 257 S C 1.327 175.833 174.600 -0.156 0.000 1.207 257 S CA -0.789 57.281 58.200 -0.217 0.000 1.002 257 S CB 1.534 64.664 63.200 -0.116 0.000 0.998 257 S HN -0.098 nan 8.310 nan 0.000 0.542 258 V N 1.854 121.704 119.914 -0.108 0.000 2.332 258 V HA -0.143 3.977 4.120 0.000 0.000 0.248 258 V C 2.898 178.936 176.094 -0.093 0.000 1.055 258 V CA 2.307 64.539 62.300 -0.113 0.000 1.038 258 V CB -1.000 30.740 31.823 -0.138 0.000 0.651 258 V HN 0.961 nan 8.190 nan 0.000 0.450 259 R N -0.245 120.265 120.500 0.018 0.000 2.115 259 R HA -0.165 4.175 4.340 0.000 0.000 0.230 259 R C 1.975 178.264 176.300 -0.018 0.000 1.111 259 R CA 1.539 57.663 56.100 0.039 0.000 0.976 259 R CB -0.270 30.053 30.300 0.038 0.000 0.870 259 R HN 0.500 nan 8.270 nan 0.000 0.445 260 D N 0.688 121.073 120.400 -0.026 0.000 2.149 260 D HA -0.202 4.438 4.640 0.000 0.000 0.198 260 D C 1.759 178.087 176.300 0.046 0.000 0.990 260 D CA 0.933 54.939 54.000 0.011 0.000 0.839 260 D CB -0.017 40.767 40.800 -0.026 0.000 0.948 260 D HN 0.278 nan 8.370 nan 0.000 0.460 261 L N 0.224 121.428 121.223 -0.031 0.000 2.131 261 L HA -0.105 4.235 4.340 0.000 0.000 0.206 261 L C 2.279 179.150 176.870 0.001 0.000 1.087 261 L CA 0.782 55.607 54.840 -0.024 0.000 0.767 261 L CB -0.010 41.994 42.059 -0.091 0.000 0.917 261 L HN -0.024 nan 8.230 nan 0.000 0.441 262 Q N -0.889 118.817 119.800 -0.156 0.000 2.124 262 Q HA -0.203 4.138 4.340 0.000 0.000 0.202 262 Q C 1.913 177.957 176.000 0.073 0.000 0.977 262 Q CA 2.180 57.777 55.803 -0.343 0.000 0.850 262 Q CB -0.104 28.172 28.738 -0.769 0.000 0.901 262 Q HN 0.618 nan 8.270 nan 0.000 0.429 263 T N -2.554 112.046 114.554 0.077 0.000 3.057 263 T HA 0.032 4.382 4.350 0.000 0.000 0.254 263 T C 0.495 175.276 174.700 0.134 0.000 1.094 263 T CA -0.414 61.756 62.100 0.117 0.000 1.088 263 T CB -0.202 68.705 68.868 0.065 0.000 0.934 263 T HN 0.040 nan 8.240 nan 0.000 0.497 264 F N 4.379 124.344 119.950 0.025 0.000 2.626 264 F HA 0.277 4.804 4.527 0.000 0.000 0.354 264 F C 0.970 176.792 175.800 0.036 0.000 1.168 264 F CA -0.378 57.635 58.000 0.020 0.000 1.368 264 F CB 0.550 39.555 39.000 0.009 0.000 1.092 264 F HN 0.258 nan 8.300 nan 0.000 0.612 265 S N 5.232 120.624 115.700 -0.513 0.000 2.510 265 S HA 0.223 4.693 4.470 0.000 0.000 0.279 265 S C -2.019 172.613 174.600 0.053 0.000 1.284 265 S CA -0.965 57.099 58.200 -0.227 0.000 1.059 265 S CB 1.180 64.171 63.200 -0.348 0.000 0.901 265 S HN 0.473 nan 8.310 nan 0.000 0.491 266 P HA -0.059 nan 4.420 nan 0.000 0.213 266 P C 2.043 179.403 177.300 0.099 0.000 1.170 266 P CA 2.311 65.480 63.100 0.115 0.000 0.898 266 P CB -0.266 31.475 31.700 0.068 0.000 0.787 267 K N 0.131 120.561 120.400 0.050 0.000 2.034 267 K HA -0.218 4.102 4.320 0.000 0.000 0.214 267 K C 2.049 178.688 176.600 0.065 0.000 1.051 267 K CA 2.375 58.685 56.287 0.039 0.000 0.931 267 K CB -2.086 30.419 32.500 0.009 0.000 0.715 267 K HN 0.153 nan 8.250 nan 0.000 0.446 268 I N -0.264 120.353 120.570 0.078 0.000 2.286 268 I HA -0.185 3.985 4.170 0.000 0.000 0.248 268 I C 2.580 178.838 176.117 0.236 0.000 1.115 268 I CA 0.979 62.364 61.300 0.143 0.000 1.392 268 I CB -0.093 37.983 38.000 0.127 0.000 1.065 268 I HN 0.283 nan 8.210 nan 0.000 0.418 269 L N 0.890 122.297 121.223 0.306 0.000 2.056 269 L HA -0.192 4.148 4.340 0.000 0.000 0.207 269 L C 2.453 179.380 176.870 0.096 0.000 1.078 269 L CA 1.815 56.774 54.840 0.198 0.000 0.749 269 L CB -0.621 41.558 42.059 0.200 0.000 0.901 269 L HN 0.200 nan 8.230 nan 0.000 0.433 270 E N -0.186 120.067 120.200 0.089 0.000 2.058 270 E HA -0.281 4.069 4.350 0.000 0.000 0.194 270 E C 2.040 178.666 176.600 0.043 0.000 0.997 270 E CA 1.919 58.351 56.400 0.053 0.000 0.801 270 E CB -0.046 29.681 29.700 0.045 0.000 0.746 270 E HN 0.462 nan 8.360 nan 0.000 0.450 271 K N 0.723 121.154 120.400 0.052 0.000 2.555 271 K HA -0.060 4.260 4.320 0.000 0.000 0.193 271 K C 1.558 178.182 176.600 0.039 0.000 1.032 271 K CA 1.232 57.543 56.287 0.041 0.000 1.004 271 K CB -0.139 32.386 32.500 0.041 0.000 0.804 271 K HN 0.156 nan 8.250 nan 0.000 0.496 272 E N -0.795 119.431 120.200 0.044 0.000 2.256 272 E HA 0.232 4.582 4.350 0.000 0.000 0.198 272 E C 1.675 178.278 176.600 0.005 0.000 0.908 272 E CA 0.417 56.833 56.400 0.027 0.000 0.915 272 E CB 0.452 30.172 29.700 0.033 0.000 0.890 272 E HN 0.490 nan 8.360 nan 0.000 0.484 273 L N -0.381 120.844 121.223 0.002 0.000 2.609 273 L HA 0.303 4.644 4.340 0.000 0.000 0.230 273 L C 0.773 177.643 176.870 -0.000 0.000 1.087 273 L CA 0.306 55.141 54.840 -0.009 0.000 0.874 273 L CB 0.770 42.817 42.059 -0.021 0.000 1.114 273 L HN 0.100 nan 8.230 nan 0.000 0.488 274 G N -0.024 108.781 108.800 0.009 0.000 2.484 274 G HA2 -0.163 3.797 3.960 0.000 0.000 0.685 274 G HA3 -0.163 3.797 3.960 0.000 0.000 0.685 274 G C -0.036 174.871 174.900 0.012 0.000 1.294 274 G CA -0.270 44.835 45.100 0.009 0.000 0.879 274 G HN -0.041 nan 8.290 nan 0.000 0.646 275 I N 0.548 121.125 120.570 0.012 0.000 2.439 275 I HA -0.044 4.126 4.170 0.000 0.000 0.251 275 I C 2.631 178.754 176.117 0.010 0.000 1.139 275 I CA 2.378 63.686 61.300 0.013 0.000 1.438 275 I CB 0.003 38.009 38.000 0.010 0.000 1.085 275 I HN 0.786 nan 8.210 nan 0.000 0.427 276 S N -0.199 115.504 115.700 0.006 0.000 2.362 276 S HA -0.094 4.377 4.470 0.000 0.000 0.221 276 S C 1.913 176.515 174.600 0.003 0.000 1.032 276 S CA 1.259 59.461 58.200 0.003 0.000 0.973 276 S CB -0.545 62.655 63.200 0.001 0.000 0.849 276 S HN 0.266 nan 8.310 nan 0.000 0.465 277 V N 2.677 122.592 119.914 0.002 0.000 2.427 277 V HA -0.012 4.108 4.120 0.000 0.000 0.248 277 V C 3.159 179.254 176.094 0.003 0.000 1.051 277 V CA 1.507 63.806 62.300 -0.001 0.000 1.048 277 V CB -1.572 30.247 31.823 -0.006 0.000 0.666 277 V HN 0.668 nan 8.190 nan 0.000 0.456 278 A N -0.415 122.410 122.820 0.009 0.000 1.851 278 A HA -0.324 3.996 4.320 0.000 0.000 0.216 278 A C 2.195 179.797 177.584 0.030 0.000 1.195 278 A CA 2.223 54.273 52.037 0.021 0.000 0.622 278 A CB -0.619 18.401 19.000 0.033 0.000 0.831 278 A HN 0.597 nan 8.150 nan 0.000 0.444 279 Q N -1.271 118.545 119.800 0.026 0.000 2.096 279 Q HA -0.216 4.125 4.340 0.000 0.000 0.204 279 Q C 2.418 178.432 176.000 0.023 0.000 0.982 279 Q CA 1.731 57.549 55.803 0.025 0.000 0.850 279 Q CB -0.194 28.552 28.738 0.012 0.000 0.901 279 Q HN 0.701 nan 8.270 nan 0.000 0.422 280 R N 0.344 120.852 120.500 0.013 0.000 2.062 280 R HA -0.150 4.191 4.340 0.000 0.000 0.231 280 R C 2.121 178.430 176.300 0.015 0.000 1.136 280 R CA 1.103 57.208 56.100 0.008 0.000 0.948 280 R CB -0.187 30.112 30.300 -0.002 0.000 0.845 280 R HN 0.116 nan 8.270 nan 0.000 0.430 281 I N 1.487 122.063 120.570 0.010 0.000 2.163 281 I HA -0.307 3.863 4.170 0.000 0.000 0.243 281 I C 2.581 178.714 176.117 0.027 0.000 1.085 281 I CA 1.629 62.932 61.300 0.005 0.000 1.347 281 I CB -0.527 37.465 38.000 -0.013 0.000 1.044 281 I HN 0.349 nan 8.210 nan 0.000 0.408 282 Q N 0.137 119.970 119.800 0.056 0.000 2.124 282 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 282 Q C 2.197 178.319 176.000 0.203 0.000 0.977 282 Q CA 1.568 57.444 55.803 0.120 0.000 0.850 282 Q CB 0.017 28.845 28.738 0.151 0.000 0.901 282 Q HN 0.416 nan 8.270 nan 0.000 0.429 283 K N 0.059 120.543 120.400 0.139 0.000 2.057 283 K HA -0.143 4.177 4.320 0.000 0.000 0.207 283 K C 2.055 178.746 176.600 0.151 0.000 1.049 283 K CA 1.231 57.605 56.287 0.144 0.000 0.931 283 K CB -0.142 32.388 32.500 0.050 0.000 0.714 283 K HN 0.274 nan 8.250 nan 0.000 0.440 284 L N 1.195 122.463 121.223 0.075 0.000 2.191 284 L HA -0.195 4.146 4.340 0.000 0.000 0.212 284 L C 2.634 179.512 176.870 0.013 0.000 1.103 284 L CA 1.224 56.083 54.840 0.031 0.000 0.769 284 L CB -0.636 41.422 42.059 -0.002 0.000 0.908 284 L HN 0.276 nan 8.230 nan 0.000 0.438 285 S N -0.093 115.618 115.700 0.017 0.000 2.419 285 S HA -0.161 4.309 4.470 0.000 0.000 0.233 285 S C 1.564 176.016 174.600 -0.247 0.000 1.016 285 S CA 1.048 59.169 58.200 -0.132 0.000 0.974 285 S CB -0.516 62.577 63.200 -0.178 0.000 0.786 285 S HN 0.394 nan 8.310 nan 0.000 0.492 286 F N 1.727 121.637 119.950 -0.065 0.000 2.765 286 F HA 0.429 4.956 4.527 0.000 0.000 0.302 286 F C 1.889 177.650 175.800 -0.065 0.000 1.111 286 F CA 0.087 58.048 58.000 -0.064 0.000 1.359 286 F CB 0.070 39.055 39.000 -0.026 0.000 1.097 286 F HN 0.399 nan 8.300 nan 0.000 0.577 287 G N 0.834 109.676 108.800 0.070 0.000 2.136 287 G HA2 -0.285 3.676 3.960 0.000 0.000 0.242 287 G HA3 -0.285 3.676 3.960 0.000 0.000 0.242 287 G C -0.071 174.854 174.900 0.041 0.000 0.989 287 G CA -0.316 44.799 45.100 0.025 0.000 0.682 287 G HN 0.390 nan 8.290 nan 0.000 0.522 288 E N 0.349 120.588 120.200 0.065 0.000 2.156 288 E HA 0.544 4.894 4.350 0.000 0.000 0.279 288 E C -0.928 175.679 176.600 0.012 0.000 0.965 288 E CA -0.583 55.837 56.400 0.034 0.000 0.789 288 E CB 1.454 31.172 29.700 0.030 0.000 1.098 288 E HN 0.176 nan 8.360 nan 0.000 0.397 289 D N 2.363 122.758 120.400 -0.007 0.000 2.470 289 D HA 0.152 4.793 4.640 0.000 0.000 0.233 289 D C -0.498 175.781 176.300 -0.034 0.000 1.372 289 D CA -0.423 53.561 54.000 -0.026 0.000 0.994 289 D CB 0.644 41.419 40.800 -0.042 0.000 1.377 289 D HN 0.266 nan 8.370 nan 0.000 0.586 290 N N 1.013 119.693 118.700 -0.033 0.000 2.353 290 N HA -0.010 4.730 4.740 0.000 0.000 0.185 290 N C 0.190 175.672 175.510 -0.045 0.000 1.098 290 N CA 0.054 53.084 53.050 -0.033 0.000 0.872 290 N CB 0.339 38.811 38.487 -0.024 0.000 0.970 290 N HN 0.518 nan 8.380 nan 0.000 0.467 291 S N 2.667 118.330 115.700 -0.062 0.000 2.575 291 S HA 0.078 4.548 4.470 0.000 0.000 0.295 291 S C -2.167 172.380 174.600 -0.089 0.000 1.267 291 S CA -0.937 57.217 58.200 -0.077 0.000 1.074 291 S CB 0.396 63.534 63.200 -0.104 0.000 0.829 291 S HN 0.119 nan 8.310 nan 0.000 0.497 292 P HA 0.204 nan 4.420 nan 0.000 0.274 292 P C -0.549 176.702 177.300 -0.083 0.000 1.231 292 P CA -0.665 62.400 63.100 -0.058 0.000 0.790 292 P CB 0.638 32.318 31.700 -0.033 0.000 0.951 293 V N 3.838 123.716 119.914 -0.061 0.000 2.439 293 V HA 0.039 4.160 4.120 0.000 0.000 0.271 293 V C 0.861 176.946 176.094 -0.015 0.000 1.040 293 V CA -0.097 62.170 62.300 -0.055 0.000 1.002 293 V CB -0.107 31.725 31.823 0.016 0.000 1.000 293 V HN 0.361 nan 8.190 nan 0.000 0.477 294 I N 5.779 126.339 120.570 -0.016 0.000 2.371 294 I HA 0.222 4.392 4.170 0.000 0.000 0.290 294 I C 0.244 176.385 176.117 0.040 0.000 1.028 294 I CA -0.309 60.996 61.300 0.009 0.000 1.345 294 I CB 1.357 39.359 38.000 0.003 0.000 1.407 294 I HN 0.506 nan 8.210 nan 0.000 0.501 295 L N 6.402 127.649 121.223 0.040 0.000 2.485 295 L HA 0.043 4.383 4.340 0.000 0.000 0.279 295 L C 1.406 178.311 176.870 0.059 0.000 1.124 295 L CA 0.226 55.098 54.840 0.052 0.000 0.888 295 L CB 0.584 42.668 42.059 0.043 0.000 1.217 295 L HN 0.687 nan 8.230 nan 0.000 0.464 296 S N 3.490 119.237 115.700 0.078 0.000 2.368 296 S HA 0.009 4.480 4.470 0.000 0.000 0.225 296 S C 1.170 175.827 174.600 0.094 0.000 1.030 296 S CA 0.648 58.903 58.200 0.092 0.000 0.999 296 S CB -0.461 62.809 63.200 0.116 0.000 0.844 296 S HN 1.118 nan 8.310 nan 0.000 0.459 297 G N 1.843 110.701 108.800 0.096 0.000 2.682 297 G HA2 -0.226 3.735 3.960 0.000 0.000 0.256 297 G HA3 -0.226 3.735 3.960 0.000 0.000 0.256 297 G C -2.782 172.179 174.900 0.101 0.000 1.333 297 G CA -0.681 44.468 45.100 0.081 0.000 0.904 297 G HN 0.323 nan 8.290 nan 0.000 0.569 298 P HA 0.295 nan 4.420 nan 0.000 0.269 298 P C -1.901 175.430 177.300 0.050 0.000 1.217 298 P CA -0.510 62.597 63.100 0.012 0.000 0.783 298 P CB -0.022 31.659 31.700 -0.032 0.000 0.898 299 P HA 0.055 nan 4.420 nan 0.000 0.269 299 P C 0.502 177.790 177.300 -0.019 0.000 1.217 299 P CA 0.419 63.602 63.100 0.139 0.000 0.783 299 P CB 0.420 32.321 31.700 0.335 0.000 0.898 300 Q N -0.486 119.314 119.800 -0.000 0.000 2.350 300 Q HA 0.115 4.455 4.340 0.000 0.000 0.225 300 Q C 0.436 176.372 176.000 -0.106 0.000 0.878 300 Q CA 0.321 56.081 55.803 -0.072 0.000 0.935 300 Q CB 0.457 29.186 28.738 -0.015 0.000 1.099 300 Q HN 0.573 nan 8.270 nan 0.000 0.527 301 S N -1.430 114.259 115.700 -0.019 0.000 2.667 301 S HA 0.538 5.008 4.470 0.000 0.000 0.292 301 S C -0.783 173.955 174.600 0.230 0.000 1.126 301 S CA -0.810 57.408 58.200 0.031 0.000 0.881 301 S CB 0.865 64.132 63.200 0.112 0.000 1.132 301 S HN 0.208 nan 8.310 nan 0.000 0.492 302 F N 1.341 121.388 119.950 0.161 0.000 2.688 302 F HA 0.319 4.846 4.527 0.000 0.000 0.376 302 F C 0.933 176.792 175.800 0.098 0.000 1.428 302 F CA -0.830 57.261 58.000 0.152 0.000 1.156 302 F CB 1.060 40.181 39.000 0.201 0.000 1.141 302 F HN 0.716 nan 8.300 nan 0.000 0.521 303 S N 1.202 117.063 115.700 0.269 0.000 2.593 303 S HA 0.227 4.698 4.470 0.000 0.000 0.269 303 S C -0.304 174.349 174.600 0.089 0.000 1.334 303 S CA 0.106 58.389 58.200 0.138 0.000 1.015 303 S CB 1.398 64.671 63.200 0.122 0.000 0.912 303 S HN 0.553 nan 8.310 nan 0.000 0.541 304 E N 1.295 121.512 120.200 0.030 0.000 2.432 304 E HA 0.199 4.549 4.350 0.000 0.000 0.272 304 E C -1.313 175.289 176.600 0.004 0.000 0.937 304 E CA -0.325 56.081 56.400 0.011 0.000 0.812 304 E CB 0.869 30.551 29.700 -0.030 0.000 1.377 304 E HN 0.759 nan 8.360 nan 0.000 0.399 305 E N 3.662 123.872 120.200 0.016 0.000 2.134 305 E HA 0.239 4.589 4.350 0.000 0.000 0.278 305 E C -0.883 175.722 176.600 0.009 0.000 0.959 305 E CA -0.765 55.642 56.400 0.012 0.000 0.783 305 E CB 1.396 31.106 29.700 0.017 0.000 1.095 305 E HN 0.173 nan 8.360 nan 0.000 0.399 306 D N 3.429 123.832 120.400 0.006 0.000 2.427 306 D HA 0.134 4.775 4.640 0.000 0.000 0.226 306 D C -1.232 175.074 176.300 0.010 0.000 1.076 306 D CA -0.211 53.794 54.000 0.008 0.000 0.849 306 D CB 1.751 42.554 40.800 0.004 0.000 1.052 306 D HN 0.399 nan 8.370 nan 0.000 0.515 307 S N 2.299 118.007 115.700 0.013 0.000 2.608 307 S HA 0.881 5.351 4.470 0.000 0.000 0.291 307 S C -0.756 173.855 174.600 0.019 0.000 1.146 307 S CA -0.342 57.866 58.200 0.013 0.000 1.043 307 S CB 0.652 63.858 63.200 0.011 0.000 1.037 307 S HN 0.343 nan 8.310 nan 0.000 0.520 308 F N -0.162 119.797 119.950 0.016 0.000 2.639 308 F HA 0.692 5.219 4.527 0.000 0.000 0.326 308 F C 0.192 175.998 175.800 0.010 0.000 1.150 308 F CA -0.872 57.139 58.000 0.019 0.000 1.057 308 F CB 0.201 39.212 39.000 0.018 0.000 1.300 308 F HN 0.935 nan 8.300 nan 0.000 0.486 309 K N 1.963 122.370 120.400 0.011 0.000 3.296 309 K HA 0.368 4.688 4.320 0.000 0.000 0.275 309 K C 0.580 177.173 176.600 -0.011 0.000 0.901 309 K CA 0.839 57.124 56.287 -0.003 0.000 1.049 309 K CB -1.930 30.563 32.500 -0.011 0.000 1.134 309 K HN 1.378 nan 8.250 nan 0.000 0.318 310 K N -3.381 117.015 120.400 -0.006 0.000 3.224 310 K HA -0.184 4.136 4.320 0.000 0.000 0.270 310 K C 1.233 177.828 176.600 -0.008 0.000 1.165 310 K CA 0.600 56.882 56.287 -0.008 0.000 0.801 310 K CB -2.926 29.566 32.500 -0.014 0.000 1.286 310 K HN 0.828 nan 8.250 nan 0.000 0.500 311 C N 0.968 120.266 119.300 -0.003 0.000 2.491 311 C HA 0.325 4.786 4.460 0.000 0.000 0.277 311 C C 1.164 176.153 174.990 -0.001 0.000 1.455 311 C CA 1.167 60.184 59.018 -0.002 0.000 1.758 311 C CB -0.851 26.891 27.740 0.005 0.000 1.745 311 C HN 0.751 nan 8.230 nan 0.000 0.558 312 S N -1.328 114.371 115.700 -0.001 0.000 2.688 312 S HA 0.559 5.029 4.470 0.000 0.000 0.269 312 S C -0.991 173.610 174.600 0.000 0.000 1.060 312 S CA 0.361 58.560 58.200 -0.000 0.000 0.844 312 S CB 0.142 63.344 63.200 0.002 0.000 1.095 312 S HN 1.418 nan 8.310 nan 0.000 0.466 313 S N 0.350 116.051 115.700 0.001 0.000 2.566 313 S HA 0.761 5.231 4.470 0.000 0.000 0.298 313 S C 0.456 175.058 174.600 0.003 0.000 1.083 313 S CA -0.615 57.586 58.200 0.002 0.000 0.978 313 S CB 1.377 64.577 63.200 0.000 0.000 1.073 313 S HN 0.844 nan 8.310 nan 0.000 0.491 314 E N 0.041 120.243 120.200 0.004 0.000 3.489 314 E HA -0.292 4.059 4.350 0.000 0.000 0.199 314 E C 1.028 177.632 176.600 0.006 0.000 1.086 314 E CA 2.018 58.421 56.400 0.005 0.000 1.941 314 E CB -1.799 27.904 29.700 0.005 0.000 1.804 314 E HN 0.813 nan 8.360 nan 0.000 0.323 315 V N 2.498 122.415 119.914 0.005 0.000 2.953 315 V HA -0.120 4.000 4.120 0.000 0.000 0.304 315 V C 0.435 176.533 176.094 0.007 0.000 1.138 315 V CA 0.534 62.838 62.300 0.006 0.000 1.266 315 V CB 0.264 32.090 31.823 0.005 0.000 0.923 315 V HN 0.450 nan 8.190 nan 0.000 0.505 316 E N 3.390 123.596 120.200 0.009 0.000 2.131 316 E HA -0.274 4.076 4.350 0.000 0.000 0.166 316 E C 0.770 177.377 176.600 0.012 0.000 1.514 316 E CA 1.015 57.421 56.400 0.010 0.000 0.646 316 E CB -1.265 28.441 29.700 0.009 0.000 1.051 316 E HN 0.974 nan 8.360 nan 0.000 0.315 317 A N 1.060 123.888 122.820 0.013 0.000 2.220 317 A HA -0.017 4.304 4.320 0.000 0.000 0.211 317 A C 1.967 179.562 177.584 0.018 0.000 1.176 317 A CA 0.605 52.650 52.037 0.014 0.000 0.834 317 A CB 0.177 19.184 19.000 0.013 0.000 0.868 317 A HN 0.151 nan 8.150 nan 0.000 0.488 318 K N 1.264 121.677 120.400 0.020 0.000 2.044 318 K HA -0.181 4.139 4.320 0.000 0.000 0.210 318 K C 1.343 177.962 176.600 0.032 0.000 1.049 318 K CA 1.736 58.039 56.287 0.027 0.000 0.927 318 K CB -0.377 32.139 32.500 0.026 0.000 0.713 318 K HN 0.502 nan 8.250 nan 0.000 0.443 319 N N 0.984 119.699 118.700 0.026 0.000 2.244 319 N HA -0.105 4.635 4.740 0.000 0.000 0.183 319 N C 1.643 177.169 175.510 0.026 0.000 1.016 319 N CA 0.980 54.047 53.050 0.027 0.000 0.866 319 N CB 0.027 38.525 38.487 0.018 0.000 0.980 319 N HN 0.374 nan 8.380 nan 0.000 0.430 320 K N 0.529 120.941 120.400 0.020 0.000 2.057 320 K HA -0.042 4.279 4.320 0.000 0.000 0.206 320 K C 1.806 178.414 176.600 0.013 0.000 1.050 320 K CA 0.777 57.072 56.287 0.014 0.000 0.935 320 K CB -0.078 32.428 32.500 0.010 0.000 0.715 320 K HN -0.022 nan 8.250 nan 0.000 0.439 321 I N 2.590 123.169 120.570 0.016 0.000 2.208 321 I HA -0.229 3.941 4.170 0.000 0.000 0.245 321 I C 2.014 178.144 176.117 0.021 0.000 1.097 321 I CA 1.499 62.805 61.300 0.011 0.000 1.363 321 I CB -0.486 37.526 38.000 0.021 0.000 1.051 321 I HN 0.176 nan 8.210 nan 0.000 0.413 322 E N -0.052 120.181 120.200 0.055 0.000 2.204 322 E HA -0.227 4.123 4.350 0.000 0.000 0.195 322 E C 2.230 178.896 176.600 0.110 0.000 0.990 322 E CA 1.342 57.810 56.400 0.113 0.000 0.821 322 E CB -0.140 29.632 29.700 0.120 0.000 0.750 322 E HN 0.720 nan 8.360 nan 0.000 0.477 323 E N 1.316 121.548 120.200 0.053 0.000 2.024 323 E HA -0.010 4.340 4.350 0.000 0.000 0.190 323 E C 1.925 178.524 176.600 -0.003 0.000 0.974 323 E CA 0.475 56.895 56.400 0.033 0.000 0.810 323 E CB -0.910 28.801 29.700 0.018 0.000 0.775 323 E HN 0.102 nan 8.360 nan 0.000 0.453 324 L N -0.465 120.743 121.223 -0.024 0.000 2.043 324 L HA -0.191 4.149 4.340 0.000 0.000 0.212 324 L C 2.766 179.561 176.870 -0.125 0.000 1.075 324 L CA 1.160 55.962 54.840 -0.063 0.000 0.752 324 L CB -0.305 41.719 42.059 -0.058 0.000 0.891 324 L HN 0.269 nan 8.230 nan 0.000 0.432 325 L N -0.920 120.229 121.223 -0.124 0.000 2.270 325 L HA 0.001 4.341 4.340 0.000 0.000 0.210 325 L C 2.644 179.409 176.870 -0.175 0.000 1.104 325 L CA 1.371 56.084 54.840 -0.211 0.000 0.804 325 L CB -0.836 41.130 42.059 -0.155 0.000 0.937 325 L HN 0.103 nan 8.230 nan 0.000 0.450 326 A N -1.283 121.500 122.820 -0.062 0.000 1.858 326 A HA -0.236 4.084 4.320 0.000 0.000 0.216 326 A C 2.583 180.167 177.584 -0.000 0.000 1.190 326 A CA 2.040 54.091 52.037 0.024 0.000 0.617 326 A CB -0.977 18.135 19.000 0.187 0.000 0.827 326 A HN 0.347 nan 8.150 nan 0.000 0.443 327 S N -0.360 115.325 115.700 -0.025 0.000 2.370 327 S HA -0.110 4.360 4.470 0.000 0.000 0.226 327 S C 1.892 176.450 174.600 -0.069 0.000 1.033 327 S CA 1.466 59.642 58.200 -0.039 0.000 1.011 327 S CB -0.561 62.609 63.200 -0.050 0.000 0.852 327 S HN 0.472 nan 8.310 nan 0.000 0.457 328 L N 1.128 122.277 121.223 -0.124 0.000 2.261 328 L HA -0.122 4.219 4.340 0.000 0.000 0.216 328 L C 2.824 179.710 176.870 0.027 0.000 1.114 328 L CA 1.305 56.056 54.840 -0.148 0.000 0.777 328 L CB -0.845 40.927 42.059 -0.478 0.000 0.910 328 L HN 0.454 nan 8.230 nan 0.000 0.440 329 L N -1.479 119.756 121.223 0.021 0.000 2.341 329 L HA -0.082 4.258 4.340 0.000 0.000 0.214 329 L C 1.940 178.856 176.870 0.075 0.000 1.115 329 L CA 2.100 56.996 54.840 0.093 0.000 0.820 329 L CB -1.462 40.595 42.059 -0.003 0.000 0.944 329 L HN 0.447 nan 8.230 nan 0.000 0.452 330 N N -1.442 117.278 118.700 0.032 0.000 2.368 330 N HA -0.112 4.628 4.740 0.000 0.000 0.176 330 N C 2.158 177.662 175.510 -0.011 0.000 1.021 330 N CA 0.546 53.606 53.050 0.017 0.000 0.888 330 N CB 0.120 38.607 38.487 0.000 0.000 0.995 330 N HN 0.616 nan 8.380 nan 0.000 0.437 331 R N 0.337 120.800 120.500 -0.060 0.000 2.075 331 R HA -0.016 4.325 4.340 0.000 0.000 0.232 331 R C 2.211 178.478 176.300 -0.055 0.000 1.126 331 R CA 1.055 57.043 56.100 -0.187 0.000 0.963 331 R CB -0.293 29.747 30.300 -0.433 0.000 0.858 331 R HN 0.089 nan 8.270 nan 0.000 0.435 332 V N 0.508 120.523 119.914 0.168 0.000 2.407 332 V HA -0.312 3.808 4.120 0.000 0.000 0.248 332 V C 2.492 178.711 176.094 0.208 0.000 1.055 332 V CA 1.597 64.135 62.300 0.396 0.000 1.049 332 V CB -0.435 31.640 31.823 0.419 0.000 0.662 332 V HN 0.535 nan 8.190 nan 0.000 0.455 333 C N 0.154 119.528 119.300 0.123 0.000 2.476 333 C HA -0.121 4.339 4.460 0.000 0.000 0.278 333 C C 3.266 178.291 174.990 0.059 0.000 1.274 333 C CA 1.745 60.810 59.018 0.079 0.000 1.713 333 C CB -0.949 26.826 27.740 0.059 0.000 2.039 333 C HN 0.621 nan 8.230 nan 0.000 0.484 334 Q N 0.047 119.870 119.800 0.038 0.000 2.167 334 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 334 Q C 1.856 177.873 176.000 0.029 0.000 0.970 334 Q CA 2.045 57.857 55.803 0.015 0.000 0.855 334 Q CB -0.945 27.781 28.738 -0.020 0.000 0.911 334 Q HN 0.866 nan 8.270 nan 0.000 0.438 335 D N -0.963 119.486 120.400 0.081 0.000 2.117 335 D HA -0.035 4.605 4.640 0.000 0.000 0.197 335 D C 1.599 177.947 176.300 0.080 0.000 0.987 335 D CA 2.541 56.622 54.000 0.135 0.000 0.829 335 D CB -0.139 40.900 40.800 0.399 0.000 0.961 335 D HN 0.738 nan 8.370 nan 0.000 0.460 336 G N 0.320 109.165 108.800 0.074 0.000 2.195 336 G HA2 -0.236 3.724 3.960 0.000 0.000 0.224 336 G HA3 -0.236 3.724 3.960 0.000 0.000 0.224 336 G C 0.531 175.442 174.900 0.019 0.000 0.990 336 G CA 0.270 45.391 45.100 0.036 0.000 0.639 336 G HN 0.471 nan 8.290 nan 0.000 0.514 337 R N 0.469 120.979 120.500 0.017 0.000 2.787 337 R HA 0.737 5.078 4.340 0.000 0.000 0.271 337 R C 0.021 176.286 176.300 -0.059 0.000 0.993 337 R CA 0.263 56.333 56.100 -0.049 0.000 0.993 337 R CB 1.125 31.352 30.300 -0.121 0.000 1.155 337 R HN 0.419 nan 8.270 nan 0.000 0.486 338 K N 2.071 122.410 120.400 -0.102 0.000 2.323 338 K HA 0.424 4.745 4.320 0.000 0.000 0.259 338 K C -2.688 173.800 176.600 -0.187 0.000 0.947 338 K CA -2.035 54.194 56.287 -0.096 0.000 0.819 338 K CB 1.218 33.730 32.500 0.019 0.000 1.109 338 K HN 0.359 nan 8.250 nan 0.000 0.429 339 P HA 0.137 nan 4.420 nan 0.000 0.264 339 P C -0.260 176.955 177.300 -0.141 0.000 1.236 339 P CA 0.277 63.155 63.100 -0.370 0.000 0.811 339 P CB -0.103 31.089 31.700 -0.846 0.000 0.840 340 H N 0.319 119.261 119.070 -0.214 0.000 2.539 340 H HA 0.110 4.666 4.556 0.000 0.000 0.267 340 H C 0.016 175.270 175.328 -0.124 0.000 0.982 340 H CA 0.106 56.057 56.048 -0.161 0.000 1.146 340 H CB 0.570 30.261 29.762 -0.118 0.000 1.382 340 H HN 0.318 nan 8.280 nan 0.000 0.577 341 T N 1.219 115.771 114.554 -0.004 0.000 2.956 341 T HA 0.342 4.693 4.350 0.000 0.000 0.312 341 T C -0.628 174.100 174.700 0.047 0.000 1.151 341 T CA -0.901 61.207 62.100 0.012 0.000 1.024 341 T CB 2.550 71.431 68.868 0.022 0.000 1.140 341 T HN 0.060 nan 8.240 nan 0.000 0.473 342 V N 0.677 120.642 119.914 0.085 0.000 2.495 342 V HA 0.841 4.961 4.120 0.000 0.000 0.298 342 V C -0.248 175.914 176.094 0.114 0.000 1.031 342 V CA -1.017 61.386 62.300 0.173 0.000 0.871 342 V CB 1.725 33.684 31.823 0.226 0.000 0.988 342 V HN 0.880 nan 8.190 nan 0.000 0.432 343 R N 2.968 123.537 120.500 0.116 0.000 2.893 343 R HA 0.984 5.324 4.340 0.000 0.000 0.245 343 R C -1.787 174.551 176.300 0.064 0.000 1.192 343 R CA -0.941 55.205 56.100 0.077 0.000 1.077 343 R CB 1.745 32.087 30.300 0.070 0.000 1.253 343 R HN 0.772 nan 8.270 nan 0.000 0.505 344 L N 1.159 122.410 121.223 0.047 0.000 2.795 344 L HA 0.438 4.778 4.340 0.000 0.000 0.260 344 L C -0.897 175.991 176.870 0.030 0.000 0.935 344 L CA -0.016 54.845 54.840 0.036 0.000 0.985 344 L CB 1.728 43.806 42.059 0.032 0.000 1.433 344 L HN 0.658 nan 8.230 nan 0.000 0.447 345 I N 2.028 122.615 120.570 0.027 0.000 2.436 345 I HA 0.977 5.147 4.170 0.000 0.000 0.289 345 I C 0.040 176.168 176.117 0.018 0.000 1.010 345 I CA -0.333 60.981 61.300 0.023 0.000 1.098 345 I CB 1.408 39.423 38.000 0.025 0.000 1.266 345 I HN 0.631 nan 8.210 nan 0.000 0.434 346 I N 2.895 123.474 120.570 0.015 0.000 2.607 346 I HA 1.066 5.236 4.170 0.000 0.000 0.305 346 I C 0.252 176.375 176.117 0.010 0.000 0.995 346 I CA -0.721 60.586 61.300 0.012 0.000 1.148 346 I CB 1.102 39.109 38.000 0.011 0.000 1.323 346 I HN 1.740 nan 8.210 nan 0.000 0.461 347 R N 2.662 123.167 120.500 0.007 0.000 2.673 347 R HA 1.027 5.368 4.340 0.000 0.000 0.281 347 R C -0.242 176.059 176.300 0.002 0.000 0.991 347 R CA -0.076 56.026 56.100 0.004 0.000 0.896 347 R CB 0.612 30.913 30.300 0.001 0.000 1.201 347 R HN 2.500 nan 8.270 nan 0.000 0.457 348 R N -0.619 119.881 120.500 0.001 0.000 2.873 348 R HA 0.863 5.204 4.340 0.000 0.000 0.264 348 R C 0.263 176.560 176.300 -0.004 0.000 1.026 348 R CA -0.129 55.970 56.100 -0.001 0.000 1.002 348 R CB 0.265 30.566 30.300 0.001 0.000 1.174 348 R HN 2.008 nan 8.270 nan 0.000 0.488 349 Y N -0.250 120.047 120.300 -0.005 0.000 2.393 349 Y HA 0.619 5.170 4.550 0.000 0.000 0.338 349 Y C 0.808 176.704 175.900 -0.008 0.000 1.029 349 Y CA -0.461 57.634 58.100 -0.009 0.000 1.239 349 Y CB 0.009 38.463 38.460 -0.009 0.000 1.170 349 Y HN 1.536 nan 8.280 nan 0.000 0.515 350 S N 1.453 117.146 115.700 -0.011 0.000 2.627 350 S HA 0.853 5.323 4.470 0.000 0.000 0.283 350 S C 0.843 175.436 174.600 -0.012 0.000 1.127 350 S CA -0.493 57.703 58.200 -0.007 0.000 0.863 350 S CB 0.373 63.572 63.200 -0.001 0.000 1.121 350 S HN 2.142 nan 8.310 nan 0.000 0.479 351 S N 0.425 116.122 115.700 -0.005 0.000 2.870 351 S HA 0.385 4.855 4.470 0.000 0.000 0.251 351 S C 1.869 176.460 174.600 -0.016 0.000 1.430 351 S CA 2.071 60.267 58.200 -0.007 0.000 1.033 351 S CB -1.406 61.796 63.200 0.004 0.000 0.858 351 S HN 2.187 nan 8.310 nan 0.000 0.505 352 E N -1.502 118.694 120.200 -0.007 0.000 2.628 352 E HA -0.354 3.996 4.350 0.000 0.000 0.255 352 E C 1.952 178.507 176.600 -0.075 0.000 1.118 352 E CA 4.549 60.943 56.400 -0.009 0.000 1.303 352 E CB -2.061 27.667 29.700 0.046 0.000 1.142 352 E HN 1.628 nan 8.360 nan 0.000 0.450 353 K N -3.233 117.112 120.400 -0.090 0.000 2.438 353 K HA 0.495 4.815 4.320 0.000 0.000 0.206 353 K C 1.602 178.105 176.600 -0.163 0.000 1.081 353 K CA 1.375 57.514 56.287 -0.246 0.000 1.053 353 K CB -0.907 31.403 32.500 -0.317 0.000 0.908 353 K HN 2.380 nan 8.250 nan 0.000 0.556 354 H N -3.383 115.637 119.070 -0.084 0.000 2.903 354 H HA -0.098 4.459 4.556 0.000 0.000 0.285 354 H C 0.718 176.022 175.328 -0.041 0.000 1.231 354 H CA 0.693 56.706 56.048 -0.058 0.000 1.135 354 H CB -3.010 26.710 29.762 -0.071 0.000 1.328 354 H HN 1.917 nan 8.280 nan 0.000 0.388 355 Y N -0.362 119.924 120.300 -0.023 0.000 2.865 355 Y HA 0.372 4.922 4.550 0.000 0.000 0.338 355 Y C 1.562 177.460 175.900 -0.004 0.000 1.269 355 Y CA 0.409 58.507 58.100 -0.003 0.000 1.585 355 Y CB 0.057 38.528 38.460 0.018 0.000 1.224 355 Y HN 1.706 nan 8.280 nan 0.000 0.554 356 G N 3.081 111.879 108.800 -0.003 0.000 4.530 356 G HA2 0.241 4.201 3.960 0.000 0.000 0.284 356 G HA3 0.241 4.201 3.960 0.000 0.000 0.284 356 G C 0.092 174.995 174.900 0.005 0.000 1.008 356 G CA -0.568 44.531 45.100 -0.001 0.000 0.770 356 G HN 0.574 nan 8.290 nan 0.000 0.424 357 R N 1.325 121.831 120.500 0.009 0.000 2.449 357 R HA 0.566 4.906 4.340 0.000 0.000 0.296 357 R C -0.112 176.196 176.300 0.013 0.000 1.047 357 R CA 0.424 56.532 56.100 0.013 0.000 1.018 357 R CB 0.160 30.470 30.300 0.016 0.000 0.962 357 R HN 0.499 nan 8.270 nan 0.000 0.428 358 E N -0.042 120.167 120.200 0.014 0.000 2.451 358 E HA 0.455 4.805 4.350 0.000 0.000 0.295 358 E C -1.089 175.521 176.600 0.016 0.000 0.966 358 E CA -0.541 55.867 56.400 0.014 0.000 0.808 358 E CB 1.644 31.351 29.700 0.012 0.000 1.242 358 E HN 0.667 nan 8.360 nan 0.000 0.412 359 S N 1.663 117.374 115.700 0.017 0.000 2.578 359 S HA 0.851 5.321 4.470 0.000 0.000 0.272 359 S C -1.590 173.022 174.600 0.020 0.000 1.145 359 S CA -0.907 57.305 58.200 0.020 0.000 0.835 359 S CB 1.636 64.850 63.200 0.023 0.000 1.104 359 S HN 0.717 nan 8.310 nan 0.000 0.458 360 R N 1.441 121.955 120.500 0.023 0.000 2.651 360 R HA 0.589 4.929 4.340 0.000 0.000 0.278 360 R C -1.204 175.112 176.300 0.027 0.000 1.010 360 R CA -0.494 55.619 56.100 0.022 0.000 0.896 360 R CB 1.756 32.069 30.300 0.021 0.000 1.211 360 R HN 0.957 nan 8.270 nan 0.000 0.456 361 Q N 1.090 120.906 119.800 0.026 0.000 2.418 361 Q HA 0.706 5.047 4.340 0.000 0.000 0.282 361 Q C -1.214 174.800 176.000 0.025 0.000 1.044 361 Q CA -0.724 55.097 55.803 0.030 0.000 0.813 361 Q CB 2.409 31.166 28.738 0.031 0.000 1.428 361 Q HN 0.871 nan 8.270 nan 0.000 0.402 362 C N -0.727 118.588 119.300 0.026 0.000 3.320 362 C HA 0.759 5.219 4.460 0.000 0.000 0.335 362 C C -2.757 172.241 174.990 0.014 0.000 1.430 362 C CA -1.427 57.602 59.018 0.018 0.000 1.271 362 C CB 0.908 28.657 27.740 0.016 0.000 1.609 362 C HN 0.758 nan 8.230 nan 0.000 0.457 363 P HA 0.558 nan 4.420 nan 0.000 0.274 363 P C -0.852 176.433 177.300 -0.024 0.000 1.260 363 P CA -0.037 63.056 63.100 -0.012 0.000 0.793 363 P CB 0.320 32.008 31.700 -0.020 0.000 1.048 364 I N 0.366 120.903 120.570 -0.054 0.000 2.686 364 I HA 0.298 4.468 4.170 0.000 0.000 0.295 364 I C -2.297 173.739 176.117 -0.135 0.000 1.114 364 I CA -2.426 58.828 61.300 -0.077 0.000 1.038 364 I CB 2.038 39.987 38.000 -0.085 0.000 1.238 364 I HN 0.127 nan 8.210 nan 0.000 0.420 365 P HA 0.040 nan 4.420 nan 0.000 0.265 365 P C -0.673 176.428 177.300 -0.333 0.000 1.193 365 P CA 0.052 63.020 63.100 -0.220 0.000 0.765 365 P CB 0.579 32.183 31.700 -0.159 0.000 0.823 366 S N 3.320 118.712 115.700 -0.514 0.000 2.451 366 S HA 0.458 4.929 4.470 0.000 0.000 0.301 366 S C 0.670 174.489 174.600 -1.302 0.000 1.116 366 S CA 0.063 57.902 58.200 -0.603 0.000 1.093 366 S CB 0.041 63.017 63.200 -0.373 0.000 1.017 366 S HN 0.912 nan 8.310 nan 0.000 0.482 367 H N 0.782 119.809 119.070 -0.072 0.000 4.569 367 H HA -0.211 4.345 4.556 0.000 0.000 0.098 367 H C 0.589 175.898 175.328 -0.033 0.000 0.607 367 H CA 1.435 57.455 56.048 -0.047 0.000 1.120 367 H CB -2.554 27.186 29.762 -0.037 0.000 0.469 367 H HN 0.615 nan 8.280 nan 0.000 0.727 368 V N -0.245 119.714 119.914 0.075 0.000 2.521 368 V HA 0.123 4.244 4.120 0.000 0.000 0.239 368 V C 2.703 178.798 176.094 0.001 0.000 1.053 368 V CA 0.935 63.296 62.300 0.101 0.000 1.073 368 V CB -0.752 31.154 31.823 0.138 0.000 0.746 368 V HN 0.157 nan 8.190 nan 0.000 0.476 369 I N 0.871 121.398 120.570 -0.071 0.000 2.208 369 I HA -0.207 3.963 4.170 0.000 0.000 0.245 369 I C 2.316 178.394 176.117 -0.065 0.000 1.097 369 I CA 1.640 62.897 61.300 -0.071 0.000 1.363 369 I CB -0.675 37.257 38.000 -0.113 0.000 1.051 369 I HN 0.380 nan 8.210 nan 0.000 0.413 370 Q N 1.252 121.005 119.800 -0.079 0.000 2.239 370 Q HA -0.001 4.339 4.340 0.000 0.000 0.219 370 Q C 0.204 176.195 176.000 -0.014 0.000 0.901 370 Q CA -0.246 55.526 55.803 -0.053 0.000 0.949 370 Q CB 0.018 28.720 28.738 -0.061 0.000 1.038 370 Q HN 0.300 nan 8.270 nan 0.000 0.458 371 K N -0.666 119.734 120.400 -0.001 0.000 2.286 371 K HA 0.032 4.352 4.320 0.000 0.000 0.256 371 K C 0.601 177.215 176.600 0.023 0.000 0.999 371 K CA 0.336 56.634 56.287 0.019 0.000 0.908 371 K CB 0.285 32.803 32.500 0.030 0.000 0.981 371 K HN 0.085 nan 8.250 nan 0.000 0.500 372 L N 0.356 121.596 121.223 0.027 0.000 2.717 372 L HA 0.303 4.644 4.340 0.000 0.000 0.239 372 L C 1.407 178.298 176.870 0.034 0.000 1.086 372 L CA 0.713 55.571 54.840 0.030 0.000 0.897 372 L CB -1.148 40.926 42.059 0.025 0.000 1.214 372 L HN 0.842 nan 8.230 nan 0.000 0.508 373 G N -0.405 108.416 108.800 0.034 0.000 2.568 373 G HA2 0.205 4.165 3.960 0.000 0.000 0.231 373 G HA3 0.205 4.165 3.960 0.000 0.000 0.231 373 G C 1.090 176.015 174.900 0.043 0.000 1.261 373 G CA 0.526 45.647 45.100 0.035 0.000 0.855 373 G HN 0.339 nan 8.290 nan 0.000 0.576 374 T N 1.518 116.095 114.554 0.039 0.000 2.760 374 T HA -0.126 4.224 4.350 0.000 0.000 0.269 374 T C 2.068 176.802 174.700 0.058 0.000 1.047 374 T CA 1.665 63.791 62.100 0.044 0.000 1.139 374 T CB -0.143 68.744 68.868 0.032 0.000 0.855 374 T HN 0.712 nan 8.240 nan 0.000 0.471 375 G N 1.807 110.641 108.800 0.057 0.000 3.562 375 G HA2 0.114 4.074 3.960 0.000 0.000 0.279 375 G HA3 0.114 4.074 3.960 0.000 0.000 0.279 375 G C 0.954 175.910 174.900 0.093 0.000 1.314 375 G CA -0.205 44.939 45.100 0.072 0.000 1.189 375 G HN 0.606 nan 8.290 nan 0.000 0.562 376 N N -0.618 118.141 118.700 0.098 0.000 2.289 376 N HA -0.212 4.528 4.740 0.000 0.000 0.184 376 N C 1.521 177.098 175.510 0.112 0.000 1.016 376 N CA 0.637 53.740 53.050 0.089 0.000 0.872 376 N CB -0.401 38.127 38.487 0.069 0.000 0.973 376 N HN 0.321 nan 8.380 nan 0.000 0.433 377 Y N 1.048 121.372 120.300 0.040 0.000 2.571 377 Y HA -0.032 4.518 4.550 0.000 0.000 0.294 377 Y C 2.312 178.236 175.900 0.039 0.000 1.141 377 Y CA 0.839 58.964 58.100 0.043 0.000 1.308 377 Y CB -0.840 37.640 38.460 0.034 0.000 1.002 377 Y HN 0.362 nan 8.280 nan 0.000 0.551 378 D N -0.846 119.702 120.400 0.248 0.000 2.190 378 D HA -0.200 4.440 4.640 0.000 0.000 0.200 378 D C 2.284 178.665 176.300 0.135 0.000 0.992 378 D CA 1.442 55.547 54.000 0.175 0.000 0.854 378 D CB -1.061 39.802 40.800 0.106 0.000 0.936 378 D HN 0.280 nan 8.370 nan 0.000 0.462 379 V N 0.129 120.096 119.914 0.088 0.000 2.370 379 V HA -0.288 3.832 4.120 0.000 0.000 0.252 379 V C 3.313 179.437 176.094 0.050 0.000 1.068 379 V CA 3.767 66.095 62.300 0.047 0.000 1.061 379 V CB -0.865 30.966 31.823 0.013 0.000 0.656 379 V HN 0.795 nan 8.190 nan 0.000 0.455 380 M N -1.020 118.615 119.600 0.058 0.000 2.168 380 M HA -0.392 4.088 4.480 0.000 0.000 0.248 380 M C 2.203 178.555 176.300 0.087 0.000 1.086 380 M CA 4.047 59.397 55.300 0.083 0.000 1.070 380 M CB -2.473 30.314 32.600 0.312 0.000 1.332 380 M HN 0.704 nan 8.290 nan 0.000 0.399 381 T N -0.757 113.850 114.554 0.089 0.000 2.821 381 T HA 0.084 4.434 4.350 0.000 0.000 0.267 381 T C 0.491 175.220 174.700 0.049 0.000 1.046 381 T CA 1.562 63.701 62.100 0.066 0.000 1.139 381 T CB -1.416 67.488 68.868 0.061 0.000 0.871 381 T HN 0.556 nan 8.240 nan 0.000 0.454 382 P HA -0.051 nan 4.420 nan 0.000 0.214 382 P C 1.739 179.062 177.300 0.038 0.000 1.162 382 P CA 0.912 64.033 63.100 0.035 0.000 0.879 382 P CB -0.050 31.667 31.700 0.029 0.000 0.786 383 M N -1.155 118.472 119.600 0.045 0.000 2.149 383 M HA -0.109 4.371 4.480 0.000 0.000 0.261 383 M C 2.034 178.361 176.300 0.045 0.000 1.064 383 M CA 1.516 56.849 55.300 0.056 0.000 1.102 383 M CB -1.777 30.865 32.600 0.069 0.000 1.369 383 M HN -0.172 nan 8.290 nan 0.000 0.408 384 V N 1.146 121.086 119.914 0.042 0.000 2.255 384 V HA -0.281 3.839 4.120 0.000 0.000 0.247 384 V C 2.605 178.718 176.094 0.032 0.000 1.051 384 V CA 2.578 64.900 62.300 0.038 0.000 1.018 384 V CB -2.079 29.769 31.823 0.042 0.000 0.641 384 V HN 0.598 nan 8.190 nan 0.000 0.445 385 D N 0.072 120.491 120.400 0.032 0.000 2.084 385 D HA -0.116 4.524 4.640 0.000 0.000 0.194 385 D C 2.198 178.513 176.300 0.026 0.000 0.990 385 D CA 2.486 56.502 54.000 0.027 0.000 0.826 385 D CB -0.711 40.105 40.800 0.025 0.000 0.971 385 D HN 0.485 nan 8.370 nan 0.000 0.453 386 I N 0.414 121.001 120.570 0.028 0.000 2.315 386 I HA 0.231 4.401 4.170 0.000 0.000 0.251 386 I C 3.164 179.299 176.117 0.031 0.000 1.125 386 I CA 2.857 64.174 61.300 0.028 0.000 1.392 386 I CB -1.619 36.400 38.000 0.031 0.000 1.065 386 I HN 0.764 nan 8.210 nan 0.000 0.424 387 L N -2.269 118.973 121.223 0.033 0.000 2.249 387 L HA 0.102 4.442 4.340 0.000 0.000 0.207 387 L C 2.569 179.454 176.870 0.025 0.000 1.090 387 L CA 1.739 56.598 54.840 0.031 0.000 0.802 387 L CB -1.103 40.975 42.059 0.031 0.000 0.947 387 L HN 0.510 nan 8.230 nan 0.000 0.453 388 M N 0.831 120.445 119.600 0.023 0.000 2.159 388 M HA -0.102 4.378 4.480 0.000 0.000 0.263 388 M C 2.667 178.977 176.300 0.018 0.000 1.063 388 M CA 2.056 57.368 55.300 0.020 0.000 1.110 388 M CB -1.276 31.335 32.600 0.020 0.000 1.374 388 M HN 0.618 nan 8.290 nan 0.000 0.411 389 K N 0.077 120.487 120.400 0.018 0.000 2.217 389 K HA 0.051 4.371 4.320 0.000 0.000 0.202 389 K C 2.025 178.635 176.600 0.016 0.000 1.051 389 K CA 0.923 57.219 56.287 0.016 0.000 0.952 389 K CB -1.088 31.421 32.500 0.016 0.000 0.736 389 K HN 0.454 nan 8.250 nan 0.000 0.453 390 L N -0.863 120.371 121.223 0.018 0.000 2.095 390 L HA 0.037 4.377 4.340 0.000 0.000 0.204 390 L C 3.080 179.960 176.870 0.017 0.000 1.080 390 L CA 1.635 56.487 54.840 0.019 0.000 0.759 390 L CB -0.657 41.416 42.059 0.023 0.000 0.914 390 L HN 0.431 nan 8.230 nan 0.000 0.439 391 F N 0.736 120.696 119.950 0.017 0.000 2.216 391 F HA -0.161 4.367 4.527 0.000 0.000 0.300 391 F C 2.913 178.721 175.800 0.013 0.000 1.085 391 F CA 2.108 60.117 58.000 0.015 0.000 1.326 391 F CB -1.410 37.599 39.000 0.015 0.000 1.027 391 F HN 0.226 nan 8.300 nan 0.000 0.497 392 R N 0.617 121.124 120.500 0.013 0.000 2.153 392 R HA 0.001 4.342 4.340 0.000 0.000 0.218 392 R C 2.090 178.396 176.300 0.011 0.000 1.072 392 R CA 1.694 57.801 56.100 0.011 0.000 0.990 392 R CB -2.635 27.672 30.300 0.011 0.000 0.889 392 R HN 0.938 nan 8.270 nan 0.000 0.452 393 N N 0.148 118.855 118.700 0.012 0.000 2.364 393 N HA -0.083 4.658 4.740 0.000 0.000 0.183 393 N C 1.898 177.414 175.510 0.011 0.000 1.022 393 N CA 1.714 54.770 53.050 0.011 0.000 0.883 393 N CB -0.356 38.138 38.487 0.012 0.000 0.965 393 N HN 0.462 nan 8.380 nan 0.000 0.438 394 M N 0.173 119.780 119.600 0.011 0.000 2.476 394 M HA 0.312 4.793 4.480 0.000 0.000 0.262 394 M C 1.255 177.561 176.300 0.009 0.000 1.079 394 M CA 0.105 55.411 55.300 0.010 0.000 1.104 394 M CB -0.589 32.017 32.600 0.011 0.000 1.409 394 M HN 0.524 nan 8.290 nan 0.000 0.467 395 V N 0.794 120.714 119.914 0.009 0.000 3.871 395 V HA -0.344 3.776 4.120 0.000 0.000 0.474 395 V C 1.003 177.101 176.094 0.007 0.000 1.340 395 V CA 1.179 63.484 62.300 0.008 0.000 2.026 395 V CB -2.460 29.368 31.823 0.008 0.000 2.097 395 V HN 0.719 nan 8.190 nan 0.000 0.501 396 N N 1.768 120.473 118.700 0.007 0.000 2.403 396 N HA 0.049 4.789 4.740 0.000 0.000 0.203 396 N C 2.206 177.719 175.510 0.005 0.000 0.983 396 N CA 3.609 56.662 53.050 0.006 0.000 0.931 396 N CB -0.740 37.751 38.487 0.006 0.000 0.975 396 N HN 2.627 nan 8.380 nan 0.000 0.470 397 V N -1.906 118.011 119.914 0.006 0.000 2.970 397 V HA 0.226 4.346 4.120 0.000 0.000 0.260 397 V C 2.581 178.678 176.094 0.005 0.000 1.100 397 V CA 2.787 65.090 62.300 0.005 0.000 1.122 397 V CB -1.207 30.619 31.823 0.005 0.000 0.721 397 V HN 0.953 nan 8.190 nan 0.000 0.483 398 K N -1.746 118.657 120.400 0.005 0.000 2.168 398 K HA 0.575 4.895 4.320 0.000 0.000 0.201 398 K C 1.728 178.331 176.600 0.004 0.000 1.049 398 K CA 3.553 59.843 56.287 0.005 0.000 0.974 398 K CB 0.178 32.681 32.500 0.006 0.000 0.792 398 K HN 1.798 nan 8.250 nan 0.000 0.463 399 M N -3.926 115.677 119.600 0.004 0.000 2.359 399 M HA 0.196 4.676 4.480 0.000 0.000 0.362 399 M C 0.655 176.957 176.300 0.003 0.000 1.130 399 M CA 1.582 56.884 55.300 0.003 0.000 1.040 399 M CB -1.449 31.153 32.600 0.003 0.000 2.338 399 M HN 0.654 nan 8.290 nan 0.000 0.862 400 P HA 0.032 nan 4.420 nan 0.000 0.235 400 P C 0.976 178.279 177.300 0.005 0.000 1.143 400 P CA 4.454 67.558 63.100 0.005 0.000 0.925 400 P CB -1.558 30.146 31.700 0.007 0.000 0.765 401 F N -3.987 115.966 119.950 0.005 0.000 2.471 401 F HA 0.498 5.025 4.527 0.000 0.000 0.353 401 F C 1.365 177.167 175.800 0.003 0.000 1.113 401 F CA 0.561 58.563 58.000 0.004 0.000 1.262 401 F CB -1.593 37.410 39.000 0.004 0.000 1.146 401 F HN 1.112 nan 8.300 nan 0.000 0.578 402 H N -1.397 117.674 119.070 0.003 0.000 2.672 402 H HA 0.197 4.754 4.556 0.000 0.000 0.325 402 H C 1.024 176.352 175.328 0.000 0.000 1.158 402 H CA 1.328 57.377 56.048 0.001 0.000 1.134 402 H CB -2.119 27.643 29.762 0.000 0.000 1.553 402 H HN 2.658 nan 8.280 nan 0.000 0.419 403 L N -1.010 120.213 121.223 0.001 0.000 2.470 403 L HA 0.643 4.983 4.340 0.000 0.000 0.219 403 L C 1.683 178.552 176.870 -0.002 0.000 1.071 403 L CA 2.064 56.904 54.840 -0.001 0.000 0.850 403 L CB -0.148 41.911 42.059 0.000 0.000 1.040 403 L HN 1.216 nan 8.230 nan 0.000 0.475 404 T N -3.131 111.423 114.554 0.000 0.000 2.663 404 T HA 0.485 4.835 4.350 0.000 0.000 0.302 404 T C -0.103 174.599 174.700 0.003 0.000 1.523 404 T CA 0.115 62.216 62.100 0.001 0.000 1.011 404 T CB 0.654 69.522 68.868 0.000 0.000 1.841 404 T HN 0.119 nan 8.240 nan 0.000 0.462 405 L N 0.059 121.285 121.223 0.005 0.000 2.467 405 L HA 0.634 4.974 4.340 0.000 0.000 0.193 405 L C -0.266 176.608 176.870 0.007 0.000 1.324 405 L CA 0.564 55.408 54.840 0.006 0.000 2.976 405 L CB -0.415 41.649 42.059 0.008 0.000 2.863 405 L HN 0.500 nan 8.230 nan 0.000 1.094 406 L N -1.439 119.788 121.223 0.007 0.000 2.309 406 L HA 0.713 5.053 4.340 0.000 0.000 0.261 406 L C -0.692 176.182 176.870 0.006 0.000 1.021 406 L CA -0.237 54.606 54.840 0.006 0.000 0.823 406 L CB 1.766 43.828 42.059 0.004 0.000 1.366 406 L HN 0.454 nan 8.230 nan 0.000 0.423 407 S N 0.750 116.455 115.700 0.007 0.000 2.592 407 S HA 0.718 5.188 4.470 0.000 0.000 0.275 407 S C -1.252 173.354 174.600 0.010 0.000 1.169 407 S CA -0.436 57.770 58.200 0.010 0.000 0.958 407 S CB 1.575 64.785 63.200 0.016 0.000 1.095 407 S HN 0.170 nan 8.310 nan 0.000 0.471 408 V N 1.346 121.261 119.914 0.001 0.000 2.864 408 V HA 0.844 4.965 4.120 0.000 0.000 0.314 408 V C -0.508 175.599 176.094 0.021 0.000 1.073 408 V CA -0.608 61.691 62.300 -0.003 0.000 0.956 408 V CB 1.682 33.469 31.823 -0.060 0.000 1.023 408 V HN 1.179 nan 8.190 nan 0.000 0.435 409 C N 3.297 122.633 119.300 0.061 0.000 2.698 409 C HA 0.543 5.003 4.460 0.000 0.000 0.309 409 C C 0.671 175.800 174.990 0.231 0.000 1.186 409 C CA -0.485 58.605 59.018 0.120 0.000 1.474 409 C CB 1.015 28.822 27.740 0.112 0.000 2.020 409 C HN 0.967 nan 8.230 nan 0.000 0.474 410 F N 2.843 122.843 119.950 0.084 0.000 2.727 410 F HA 0.146 4.673 4.527 0.000 0.000 0.302 410 F C 1.754 177.553 175.800 -0.001 0.000 1.097 410 F CA -0.442 57.591 58.000 0.055 0.000 1.330 410 F CB 0.231 39.297 39.000 0.110 0.000 1.084 410 F HN 0.805 nan 8.300 nan 0.000 0.578 411 C N 3.399 122.805 119.300 0.176 0.000 1.080 411 C HA -0.259 4.201 4.460 0.000 0.000 0.499 411 C C 0.128 175.118 174.990 0.000 0.000 1.360 411 C CA 0.397 59.455 59.018 0.066 0.000 1.836 411 C CB -1.881 25.901 27.740 0.071 0.000 3.287 411 C HN 0.765 nan 8.230 nan 0.000 0.549 412 N N 2.926 121.592 118.700 -0.057 0.000 3.779 412 N HA -0.128 4.612 4.740 0.000 0.000 0.279 412 N C -1.273 174.107 175.510 -0.218 0.000 2.052 412 N CA 1.105 54.088 53.050 -0.112 0.000 2.429 412 N CB -0.629 37.814 38.487 -0.074 0.000 0.554 412 N HN 0.811 nan 8.380 nan 0.000 0.551 413 L N 1.787 122.845 121.223 -0.274 0.000 2.349 413 L HA 0.580 4.921 4.340 0.000 0.000 0.278 413 L C 0.609 177.278 176.870 -0.336 0.000 0.996 413 L CA -0.602 54.018 54.840 -0.366 0.000 0.825 413 L CB 1.911 43.699 42.059 -0.453 0.000 1.243 413 L HN 0.295 nan 8.230 nan 0.000 0.412 414 K N 0.000 120.144 120.400 -0.427 0.000 2.780 414 K HA 0.000 4.320 4.320 0.000 0.000 0.191 414 K CA 0.000 56.099 56.287 -0.313 0.000 0.838 414 K CB 0.000 32.300 32.500 -0.333 0.000 1.064 414 K HN 0.000 nan 8.250 nan 0.000 0.543