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 2o0u_1_A DATA FIRST_RESID 46 DATA SEQUENCE NQFYSVEVGD STFTVLKRYQ NLKPIGSGAQ GIVCAAYDAV LDRNVAIKKL DATA SEQUENCE SRPFQNQTHA KRAYRELVLM KCVNHKNIIS LLNVFTPQKT LEEFQDVYLV DATA SEQUENCE MELMDANLCQ VIQMELDHER MSYLLYQMLC GIKHLHSAGI IHRDLKPSNI DATA SEQUENCE VVKSDCTLKI LDFGLARXXX XXFMMTPYVV TRYYRAPEVI LGMGYKENVD DATA SEQUENCE IWSVGCIMGE MVRHKILFPG RDYIDQWNKV IEQLGTPCPE FMKKLQPTVR DATA SEQUENCE NYVENRPKYA GLTFPKLFPD SLFPADSEHN KLKASQARDL LSKMLVIDPA DATA SEQUENCE KRISVDDALQ HPYINVWYXX XXXXXXXXXX XXXXXXXREH TIEEWKELIY DATA SEQUENCE KEVMN 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 46 N HA 0.000 nan 4.740 nan 0.000 0.220 46 N C 0.000 175.543 175.510 0.056 0.000 1.280 46 N CA 0.000 53.104 53.050 0.091 0.000 0.885 46 N CB 0.000 38.560 38.487 0.122 0.000 1.341 47 Q N 1.208 121.024 119.800 0.027 0.000 2.319 47 Q HA 0.323 4.631 4.340 -0.053 0.000 0.202 47 Q C -0.510 175.215 176.000 -0.459 0.000 0.896 47 Q CA 0.242 55.910 55.803 -0.224 0.000 0.942 47 Q CB 0.257 28.791 28.738 -0.341 0.000 1.083 47 Q HN 0.352 nan 8.270 nan 0.000 0.510 48 F N 0.936 120.900 119.950 0.023 0.000 2.557 48 F HA 0.577 5.072 4.527 -0.053 0.000 0.336 48 F C -0.361 175.527 175.800 0.146 0.000 1.058 48 F CA -1.361 56.654 58.000 0.025 0.000 0.988 48 F CB 1.223 40.216 39.000 -0.012 0.000 1.275 48 F HN 0.030 nan 8.300 nan 0.000 0.488 49 Y N -2.060 118.363 120.300 0.205 0.000 2.597 49 Y HA 0.777 5.295 4.550 -0.053 0.000 0.340 49 Y C -1.363 174.634 175.900 0.163 0.000 1.097 49 Y CA -1.459 56.728 58.100 0.145 0.000 1.037 49 Y CB 1.229 39.741 38.460 0.087 0.000 1.305 49 Y HN 0.386 nan 8.280 nan 0.000 0.463 50 S N 1.491 117.283 115.700 0.155 0.000 2.503 50 S HA 0.837 5.276 4.470 -0.053 0.000 0.301 50 S C -1.436 173.262 174.600 0.164 0.000 1.087 50 S CA -0.719 57.531 58.200 0.084 0.000 1.042 50 S CB 1.762 65.029 63.200 0.110 0.000 1.043 50 S HN 0.747 nan 8.310 nan 0.000 0.489 51 V N 2.297 122.296 119.914 0.141 0.000 3.077 51 V HA 0.368 4.456 4.120 -0.053 0.000 0.299 51 V C -1.471 174.721 176.094 0.164 0.000 1.276 51 V CA -0.966 61.439 62.300 0.174 0.000 0.993 51 V CB 2.350 34.310 31.823 0.228 0.000 1.076 51 V HN 1.004 nan 8.190 nan 0.000 0.434 52 E N 4.144 124.421 120.200 0.128 0.000 2.282 52 E HA 0.416 4.735 4.350 -0.053 0.000 0.247 52 E C -0.194 176.454 176.600 0.080 0.000 1.113 52 E CA -0.355 56.113 56.400 0.113 0.000 1.095 52 E CB 1.317 31.070 29.700 0.088 0.000 1.328 52 E HN 0.610 nan 8.360 nan 0.000 0.463 53 V N 0.346 120.302 119.914 0.069 0.000 2.881 53 V HA 0.603 4.692 4.120 -0.053 0.000 0.303 53 V C 1.108 177.228 176.094 0.043 0.000 1.070 53 V CA 0.530 62.821 62.300 -0.016 0.000 1.074 53 V CB 0.684 32.369 31.823 -0.230 0.000 1.012 53 V HN 0.776 nan 8.190 nan 0.000 0.482 54 G N 2.654 111.464 108.800 0.017 0.000 2.632 54 G HA2 -0.364 3.565 3.960 -0.053 0.000 0.322 54 G HA3 -0.364 3.565 3.960 -0.053 0.000 0.322 54 G C 0.416 175.349 174.900 0.054 0.000 1.326 54 G CA 0.812 45.936 45.100 0.039 0.000 0.986 54 G HN 1.251 nan 8.290 nan 0.000 0.541 55 D N 0.985 121.421 120.400 0.060 0.000 2.895 55 D HA 0.487 5.095 4.640 -0.053 0.000 0.258 55 D C 0.178 176.522 176.300 0.072 0.000 1.311 55 D CA 0.343 54.377 54.000 0.057 0.000 0.843 55 D CB -0.254 40.570 40.800 0.040 0.000 1.055 55 D HN 0.242 nan 8.370 nan 0.000 0.486 56 S N -1.141 114.629 115.700 0.117 0.000 2.638 56 S HA 0.548 4.986 4.470 -0.053 0.000 0.302 56 S C -0.253 174.470 174.600 0.206 0.000 1.096 56 S CA -0.518 57.775 58.200 0.155 0.000 0.953 56 S CB 2.270 65.621 63.200 0.252 0.000 1.107 56 S HN 0.021 nan 8.310 nan 0.000 0.503 57 T N 2.185 116.847 114.554 0.180 0.000 2.779 57 T HA 0.549 4.867 4.350 -0.053 0.000 0.280 57 T C -1.295 173.565 174.700 0.266 0.000 0.987 57 T CA -0.167 62.058 62.100 0.208 0.000 0.966 57 T CB 0.140 69.078 68.868 0.115 0.000 0.933 57 T HN 0.311 nan 8.240 nan 0.000 0.442 58 F N 2.295 122.303 119.950 0.098 0.000 2.388 58 F HA 0.376 4.872 4.527 -0.053 0.000 0.358 58 F C 0.885 176.690 175.800 0.009 0.000 1.122 58 F CA -0.739 57.346 58.000 0.141 0.000 1.056 58 F CB 1.471 40.536 39.000 0.108 0.000 1.155 58 F HN 0.362 nan 8.300 nan 0.000 0.461 59 T N 4.808 119.408 114.554 0.077 0.000 2.801 59 T HA 0.566 4.884 4.350 -0.053 0.000 0.306 59 T C -0.424 174.184 174.700 -0.153 0.000 1.020 59 T CA -0.516 61.562 62.100 -0.036 0.000 0.948 59 T CB 0.456 69.332 68.868 0.013 0.000 0.962 59 T HN 0.416 nan 8.240 nan 0.000 0.465 60 V N 1.975 121.804 119.914 -0.143 0.000 3.001 60 V HA 0.699 4.788 4.120 -0.053 0.000 0.314 60 V C -0.130 175.939 176.094 -0.043 0.000 1.099 60 V CA -1.504 60.790 62.300 -0.011 0.000 0.989 60 V CB 1.309 33.162 31.823 0.050 0.000 1.040 60 V HN 0.702 nan 8.190 nan 0.000 0.434 61 L N 1.790 122.828 121.223 -0.309 0.000 2.499 61 L HA 0.239 4.547 4.340 -0.053 0.000 0.281 61 L C 1.811 178.581 176.870 -0.166 0.000 1.234 61 L CA 0.104 54.605 54.840 -0.566 0.000 0.839 61 L CB 0.265 41.848 42.059 -0.793 0.000 1.104 61 L HN 0.803 nan 8.230 nan 0.000 0.500 62 K N 1.455 121.763 120.400 -0.154 0.000 2.283 62 K HA -0.160 4.129 4.320 -0.053 0.000 0.202 62 K C 1.935 178.491 176.600 -0.074 0.000 1.048 62 K CA 1.166 57.476 56.287 0.039 0.000 0.948 62 K CB -0.100 32.361 32.500 -0.064 0.000 0.742 62 K HN 0.556 nan 8.250 nan 0.000 0.458 63 R N 0.278 120.597 120.500 -0.301 0.000 2.159 63 R HA -0.132 4.176 4.340 -0.053 0.000 0.237 63 R C 0.006 176.071 176.300 -0.392 0.000 1.131 63 R CA 1.041 56.883 56.100 -0.430 0.000 0.982 63 R CB -0.492 29.401 30.300 -0.677 0.000 0.868 63 R HN 0.050 nan 8.270 nan 0.000 0.453 64 Y N 1.981 122.294 120.300 0.023 0.000 2.367 64 Y HA 0.351 4.869 4.550 -0.053 0.000 0.342 64 Y C 0.271 176.299 175.900 0.213 0.000 0.979 64 Y CA -0.740 57.406 58.100 0.077 0.000 1.161 64 Y CB 1.018 39.531 38.460 0.089 0.000 1.155 64 Y HN -0.007 nan 8.280 nan 0.000 0.503 65 Q N 1.472 121.465 119.800 0.323 0.000 2.433 65 Q HA 0.253 4.561 4.340 -0.053 0.000 0.279 65 Q C -0.206 175.952 176.000 0.262 0.000 1.105 65 Q CA -0.970 55.008 55.803 0.290 0.000 0.815 65 Q CB 2.281 31.159 28.738 0.234 0.000 1.403 65 Q HN 0.853 nan 8.270 nan 0.000 0.435 66 N N 0.938 119.754 118.700 0.193 0.000 2.746 66 N HA -0.163 4.545 4.740 -0.053 0.000 0.250 66 N C -1.009 174.568 175.510 0.111 0.000 1.055 66 N CA -0.196 52.932 53.050 0.129 0.000 0.699 66 N CB -0.594 37.959 38.487 0.111 0.000 0.919 66 N HN 0.450 nan 8.380 nan 0.000 0.548 67 L N 0.795 122.081 121.223 0.104 0.000 2.453 67 L HA 0.176 4.484 4.340 -0.053 0.000 0.272 67 L C 0.600 177.449 176.870 -0.035 0.000 1.182 67 L CA 0.679 55.525 54.840 0.011 0.000 0.858 67 L CB 0.779 42.797 42.059 -0.067 0.000 1.120 67 L HN 0.246 nan 8.230 nan 0.000 0.474 68 K N 4.739 125.100 120.400 -0.065 0.000 2.501 68 K HA 0.465 4.753 4.320 -0.053 0.000 0.252 68 K C -2.715 173.830 176.600 -0.092 0.000 0.934 68 K CA -1.755 54.495 56.287 -0.062 0.000 0.797 68 K CB 2.537 35.025 32.500 -0.020 0.000 1.270 68 K HN 0.119 nan 8.250 nan 0.000 0.431 69 P HA 0.046 nan 4.420 nan 0.000 0.266 69 P C -0.086 177.190 177.300 -0.039 0.000 1.215 69 P CA 0.136 63.190 63.100 -0.078 0.000 0.763 69 P CB 0.503 32.174 31.700 -0.048 0.000 0.806 70 I N 1.637 122.188 120.570 -0.031 0.000 2.368 70 I HA 0.179 4.317 4.170 -0.053 0.000 0.238 70 I C 1.341 177.458 176.117 0.001 0.000 1.076 70 I CA 1.374 62.669 61.300 -0.009 0.000 1.397 70 I CB -0.136 37.862 38.000 -0.003 0.000 1.141 70 I HN 0.518 nan 8.210 nan 0.000 0.430 71 G N -0.810 107.995 108.800 0.009 0.000 2.427 71 G HA2 0.390 4.318 3.960 -0.053 0.000 0.306 71 G HA3 0.390 4.318 3.960 -0.053 0.000 0.306 71 G C -1.597 173.323 174.900 0.033 0.000 1.280 71 G CA -0.018 45.094 45.100 0.021 0.000 0.837 71 G HN 0.088 nan 8.290 nan 0.000 0.482 72 S N -1.152 114.574 115.700 0.043 0.000 2.614 72 S HA 0.746 5.184 4.470 -0.053 0.000 0.275 72 S C 0.226 174.871 174.600 0.076 0.000 1.161 72 S CA 0.659 58.888 58.200 0.048 0.000 0.969 72 S CB 1.070 64.310 63.200 0.067 0.000 1.059 72 S HN 1.819 nan 8.310 nan 0.000 0.482 73 G N 1.883 110.692 108.800 0.014 0.000 3.008 73 G HA2 0.667 4.595 3.960 -0.053 0.000 0.181 73 G HA3 0.667 4.595 3.960 -0.053 0.000 0.181 73 G C 0.960 175.705 174.900 -0.260 0.000 1.309 73 G CA -0.085 45.027 45.100 0.020 0.000 1.009 73 G HN 1.153 nan 8.290 nan 0.000 0.584 74 A N -1.306 121.279 122.820 -0.393 0.000 2.067 74 A HA 0.098 4.386 4.320 -0.053 0.000 0.217 74 A C 2.158 179.417 177.584 -0.542 0.000 1.156 74 A CA 1.806 53.382 52.037 -0.768 0.000 0.683 74 A CB -0.217 18.527 19.000 -0.427 0.000 0.808 74 A HN 0.471 nan 8.150 nan 0.000 0.455 75 Q N -1.122 118.462 119.800 -0.360 0.000 2.373 75 Q HA 0.452 4.760 4.340 -0.053 0.000 0.210 75 Q C 0.932 176.744 176.000 -0.312 0.000 0.913 75 Q CA 0.791 56.395 55.803 -0.331 0.000 0.911 75 Q CB 0.258 28.866 28.738 -0.216 0.000 1.040 75 Q HN 0.570 nan 8.270 nan 0.000 0.521 76 G N -0.352 108.299 108.800 -0.247 0.000 2.342 76 G HA2 0.458 4.387 3.960 -0.053 0.000 0.297 76 G HA3 0.458 4.387 3.960 -0.053 0.000 0.297 76 G C -1.719 173.119 174.900 -0.102 0.000 1.313 76 G CA -0.962 44.020 45.100 -0.197 0.000 0.830 76 G HN -0.018 nan 8.290 nan 0.000 0.506 77 I N -0.045 120.501 120.570 -0.040 0.000 2.525 77 I HA 0.742 4.881 4.170 -0.053 0.000 0.301 77 I C -0.114 176.124 176.117 0.201 0.000 0.992 77 I CA -1.533 59.828 61.300 0.101 0.000 1.162 77 I CB 0.828 38.962 38.000 0.223 0.000 1.332 77 I HN 0.271 nan 8.210 nan 0.000 0.458 78 V N 3.895 123.906 119.914 0.162 0.000 2.638 78 V HA 0.488 4.576 4.120 -0.053 0.000 0.306 78 V C -0.468 175.652 176.094 0.044 0.000 1.052 78 V CA -0.384 61.993 62.300 0.129 0.000 0.885 78 V CB 2.171 34.024 31.823 0.050 0.000 0.999 78 V HN 0.928 nan 8.190 nan 0.000 0.424 79 C N 3.329 122.634 119.300 0.009 0.000 2.563 79 C HA 0.870 5.298 4.460 -0.053 0.000 0.314 79 C C 0.680 175.642 174.990 -0.046 0.000 1.199 79 C CA -0.635 58.306 59.018 -0.129 0.000 1.564 79 C CB 1.474 28.961 27.740 -0.422 0.000 2.173 79 C HN 1.047 nan 8.230 nan 0.000 0.485 80 A N 2.243 125.040 122.820 -0.038 0.000 2.327 80 A HA 0.847 5.135 4.320 -0.053 0.000 0.283 80 A C -0.085 177.516 177.584 0.027 0.000 1.127 80 A CA 0.119 52.159 52.037 0.006 0.000 0.810 80 A CB 0.431 19.440 19.000 0.015 0.000 1.066 80 A HN 1.552 nan 8.150 nan 0.000 0.492 81 A N 0.898 123.763 122.820 0.075 0.000 2.594 81 A HA 0.603 4.891 4.320 -0.053 0.000 0.291 81 A C -1.485 176.226 177.584 0.212 0.000 1.105 81 A CA -0.491 51.632 52.037 0.143 0.000 0.694 81 A CB 0.739 19.832 19.000 0.156 0.000 1.291 81 A HN 1.359 nan 8.150 nan 0.000 0.410 82 Y N 1.437 121.813 120.300 0.126 0.000 2.326 82 Y HA 0.498 5.016 4.550 -0.053 0.000 0.337 82 Y C -0.375 175.625 175.900 0.167 0.000 1.023 82 Y CA -0.663 57.507 58.100 0.116 0.000 1.143 82 Y CB 1.064 39.566 38.460 0.069 0.000 1.183 82 Y HN 0.636 nan 8.280 nan 0.000 0.485 83 D N 5.141 125.272 120.400 -0.448 0.000 2.396 83 D HA 0.278 4.887 4.640 -0.053 0.000 0.225 83 D C 0.569 176.381 176.300 -0.814 0.000 1.121 83 D CA 0.163 53.922 54.000 -0.401 0.000 0.853 83 D CB 1.434 42.200 40.800 -0.056 0.000 1.043 83 D HN 0.791 nan 8.370 nan 0.000 0.500 84 A N 3.337 125.754 122.820 -0.671 0.000 2.067 84 A HA -0.071 4.218 4.320 -0.053 0.000 0.219 84 A C 2.005 179.441 177.584 -0.247 0.000 1.158 84 A CA 0.948 52.730 52.037 -0.424 0.000 0.661 84 A CB -0.030 18.885 19.000 -0.141 0.000 0.801 84 A HN 0.496 nan 8.150 nan 0.000 0.452 85 V N -0.495 119.263 119.914 -0.259 0.000 2.535 85 V HA -0.087 4.002 4.120 -0.053 0.000 0.246 85 V C 2.196 178.217 176.094 -0.123 0.000 1.045 85 V CA 1.459 63.657 62.300 -0.169 0.000 1.058 85 V CB -0.471 31.243 31.823 -0.182 0.000 0.689 85 V HN 0.557 nan 8.190 nan 0.000 0.461 86 L N -0.160 120.981 121.223 -0.136 0.000 2.567 86 L HA 0.183 4.491 4.340 -0.053 0.000 0.225 86 L C 0.976 177.807 176.870 -0.065 0.000 1.119 86 L CA 0.518 55.313 54.840 -0.075 0.000 0.871 86 L CB -0.345 41.690 42.059 -0.041 0.000 1.036 86 L HN 0.424 nan 8.230 nan 0.000 0.459 87 D N 1.648 121.969 120.400 -0.133 0.000 2.689 87 D HA -0.217 4.391 4.640 -0.053 0.000 0.237 87 D C 0.287 176.643 176.300 0.094 0.000 1.148 87 D CA 0.785 54.783 54.000 -0.005 0.000 0.656 87 D CB -0.184 40.671 40.800 0.092 0.000 1.050 87 D HN 0.641 nan 8.370 nan 0.000 0.426 88 R N -1.580 118.908 120.500 -0.020 0.000 2.762 88 R HA 0.557 4.866 4.340 -0.053 0.000 0.271 88 R C -1.019 175.333 176.300 0.086 0.000 1.038 88 R CA -1.047 55.114 56.100 0.102 0.000 0.906 88 R CB 0.477 30.818 30.300 0.068 0.000 1.259 88 R HN -0.072 nan 8.270 nan 0.000 0.457 89 N N 0.369 119.150 118.700 0.135 0.000 2.479 89 N HA 0.423 5.131 4.740 -0.053 0.000 0.285 89 N C -0.417 175.145 175.510 0.087 0.000 1.075 89 N CA -0.364 52.768 53.050 0.136 0.000 0.967 89 N CB 1.963 40.528 38.487 0.131 0.000 1.137 89 N HN 0.495 nan 8.380 nan 0.000 0.472 90 V N -1.836 118.129 119.914 0.086 0.000 3.102 90 V HA 0.979 5.067 4.120 -0.053 0.000 0.312 90 V C -0.586 175.527 176.094 0.032 0.000 1.135 90 V CA -1.199 61.135 62.300 0.056 0.000 1.022 90 V CB 1.522 33.387 31.823 0.069 0.000 1.056 90 V HN 0.654 nan 8.190 nan 0.000 0.436 91 A N 2.736 125.564 122.820 0.012 0.000 2.337 91 A HA 0.934 5.222 4.320 -0.053 0.000 0.329 91 A C -0.709 176.873 177.584 -0.002 0.000 1.146 91 A CA -0.750 51.293 52.037 0.009 0.000 0.800 91 A CB 0.958 19.966 19.000 0.012 0.000 1.220 91 A HN 0.938 nan 8.150 nan 0.000 0.472 92 I N 1.665 122.252 120.570 0.030 0.000 2.418 92 I HA 0.361 4.499 4.170 -0.053 0.000 0.287 92 I C -0.091 176.137 176.117 0.185 0.000 1.008 92 I CA -0.462 60.889 61.300 0.086 0.000 1.104 92 I CB 2.017 40.107 38.000 0.150 0.000 1.264 92 I HN 0.683 nan 8.210 nan 0.000 0.438 93 K N 6.700 127.156 120.400 0.093 0.000 2.213 93 K HA 0.365 4.654 4.320 -0.053 0.000 0.270 93 K C -0.632 175.895 176.600 -0.123 0.000 1.002 93 K CA -0.717 55.589 56.287 0.032 0.000 0.868 93 K CB 1.346 33.824 32.500 -0.036 0.000 1.093 93 K HN 0.478 nan 8.250 nan 0.000 0.454 94 K N 5.128 125.378 120.400 -0.251 0.000 2.211 94 K HA 0.209 4.497 4.320 -0.053 0.000 0.275 94 K C -1.102 175.196 176.600 -0.503 0.000 1.024 94 K CA -0.710 55.154 56.287 -0.705 0.000 0.887 94 K CB 0.620 32.488 32.500 -1.053 0.000 1.084 94 K HN 0.370 nan 8.250 nan 0.000 0.463 95 L N 3.633 124.537 121.223 -0.532 0.000 2.264 95 L HA 0.241 4.550 4.340 -0.053 0.000 0.287 95 L C -0.480 176.139 176.870 -0.419 0.000 1.039 95 L CA 0.089 54.697 54.840 -0.386 0.000 0.829 95 L CB 1.221 43.114 42.059 -0.277 0.000 1.211 95 L HN 0.525 nan 8.230 nan 0.000 0.427 96 S N 4.692 120.164 115.700 -0.379 0.000 2.416 96 S HA 0.340 4.778 4.470 -0.053 0.000 0.287 96 S C 0.324 174.690 174.600 -0.390 0.000 1.139 96 S CA -0.641 57.345 58.200 -0.356 0.000 1.058 96 S CB 0.089 63.124 63.200 -0.276 0.000 0.967 96 S HN 0.531 nan 8.310 nan 0.000 0.495 97 R N 1.138 121.318 120.500 -0.532 0.000 3.264 97 R HA -0.133 4.176 4.340 -0.053 0.000 0.251 97 R C -2.145 173.605 176.300 -0.916 0.000 0.971 97 R CA 0.178 55.713 56.100 -0.941 0.000 0.658 97 R CB -1.761 28.114 30.300 -0.708 0.000 1.095 97 R HN 0.487 nan 8.270 nan 0.000 0.443 98 P HA -0.216 nan 4.420 nan 0.000 0.217 98 P C 0.972 178.147 177.300 -0.208 0.000 1.148 98 P CA 1.561 64.499 63.100 -0.270 0.000 0.834 98 P CB -0.232 31.427 31.700 -0.069 0.000 0.783 99 F N 0.210 120.128 119.950 -0.053 0.000 2.769 99 F HA 0.152 4.648 4.527 -0.053 0.000 0.304 99 F C 2.171 177.944 175.800 -0.046 0.000 1.158 99 F CA -0.406 57.585 58.000 -0.015 0.000 1.398 99 F CB -1.714 37.331 39.000 0.075 0.000 1.094 99 F HN -0.012 nan 8.300 nan 0.000 0.553 100 Q N 2.305 121.912 119.800 -0.322 0.000 2.224 100 Q HA -0.109 4.200 4.340 -0.053 0.000 0.203 100 Q C -0.318 175.570 176.000 -0.186 0.000 0.970 100 Q CA 1.385 57.044 55.803 -0.240 0.000 0.865 100 Q CB -0.561 27.984 28.738 -0.321 0.000 0.922 100 Q HN 0.723 nan 8.270 nan 0.000 0.445 101 N N -2.150 116.405 118.700 -0.242 0.000 2.732 101 N HA 0.101 4.810 4.740 -0.053 0.000 0.259 101 N C -0.169 175.238 175.510 -0.172 0.000 1.402 101 N CA -0.823 52.113 53.050 -0.191 0.000 0.829 101 N CB 0.896 39.205 38.487 -0.296 0.000 1.495 101 N HN -0.184 nan 8.380 nan 0.000 0.511 102 Q N -0.350 119.391 119.800 -0.099 0.000 2.084 102 Q HA -0.120 4.189 4.340 -0.053 0.000 0.202 102 Q C 0.952 176.811 176.000 -0.234 0.000 0.978 102 Q CA 2.366 58.076 55.803 -0.156 0.000 0.844 102 Q CB -0.393 28.389 28.738 0.073 0.000 0.898 102 Q HN 0.781 nan 8.270 nan 0.000 0.426 103 T N 0.346 114.826 114.554 -0.123 0.000 2.544 103 T HA -0.231 4.087 4.350 -0.053 0.000 0.264 103 T C 1.585 176.249 174.700 -0.060 0.000 1.096 103 T CA 1.709 63.763 62.100 -0.077 0.000 1.181 103 T CB -0.779 68.078 68.868 -0.018 0.000 0.864 103 T HN 0.487 nan 8.240 nan 0.000 0.415 104 H N 0.668 119.611 119.070 -0.213 0.000 2.357 104 H HA -0.091 4.434 4.556 -0.053 0.000 0.296 104 H C 2.579 177.744 175.328 -0.272 0.000 1.108 104 H CA 0.902 56.815 56.048 -0.225 0.000 1.273 104 H CB -0.132 29.489 29.762 -0.234 0.000 1.367 104 H HN 0.413 nan 8.280 nan 0.000 0.498 105 A N 1.094 123.753 122.820 -0.268 0.000 1.872 105 A HA -0.127 4.161 4.320 -0.053 0.000 0.214 105 A C 2.229 179.345 177.584 -0.780 0.000 1.187 105 A CA 1.172 52.899 52.037 -0.517 0.000 0.614 105 A CB -0.276 18.217 19.000 -0.845 0.000 0.826 105 A HN 0.229 nan 8.150 nan 0.000 0.442 106 K N -0.695 119.161 120.400 -0.907 0.000 2.009 106 K HA -0.218 4.071 4.320 -0.053 0.000 0.210 106 K C 2.371 178.858 176.600 -0.189 0.000 1.049 106 K CA 1.856 57.776 56.287 -0.613 0.000 0.929 106 K CB -0.159 32.174 32.500 -0.278 0.000 0.714 106 K HN 0.347 nan 8.250 nan 0.000 0.440 107 R N 0.484 120.896 120.500 -0.147 0.000 2.094 107 R HA -0.172 4.136 4.340 -0.053 0.000 0.239 107 R C 2.026 178.305 176.300 -0.035 0.000 1.137 107 R CA 1.933 57.993 56.100 -0.066 0.000 0.943 107 R CB -0.646 29.605 30.300 -0.081 0.000 0.850 107 R HN 0.278 nan 8.270 nan 0.000 0.433 108 A N -0.526 122.263 122.820 -0.051 0.000 1.865 108 A HA -0.242 4.047 4.320 -0.053 0.000 0.217 108 A C 2.180 179.815 177.584 0.085 0.000 1.191 108 A CA 1.722 53.763 52.037 0.006 0.000 0.623 108 A CB -1.172 17.839 19.000 0.019 0.000 0.826 108 A HN 0.605 nan 8.150 nan 0.000 0.444 109 Y N 0.353 120.655 120.300 0.004 0.000 2.097 109 Y HA -0.253 4.266 4.550 -0.052 0.000 0.282 109 Y C 2.580 178.517 175.900 0.061 0.000 1.152 109 Y CA 2.381 60.541 58.100 0.100 0.000 1.136 109 Y CB -0.485 38.131 38.460 0.259 0.000 0.975 109 Y HN 0.333 nan 8.280 nan 0.000 0.498 110 R N 0.219 120.745 120.500 0.044 0.000 2.105 110 R HA -0.154 4.154 4.340 -0.053 0.000 0.239 110 R C 1.995 178.200 176.300 -0.159 0.000 1.135 110 R CA 1.833 57.886 56.100 -0.078 0.000 0.967 110 R CB -0.144 30.167 30.300 0.017 0.000 0.861 110 R HN 0.433 nan 8.270 nan 0.000 0.442 111 E N 0.344 120.511 120.200 -0.054 0.000 2.158 111 E HA -0.145 4.173 4.350 -0.053 0.000 0.191 111 E C 2.101 178.681 176.600 -0.034 0.000 0.982 111 E CA 0.720 57.139 56.400 0.032 0.000 0.823 111 E CB 0.002 29.787 29.700 0.141 0.000 0.766 111 E HN 0.421 nan 8.360 nan 0.000 0.468 112 L N 1.065 122.239 121.223 -0.082 0.000 2.056 112 L HA -0.142 4.167 4.340 -0.053 0.000 0.207 112 L C 2.737 179.497 176.870 -0.183 0.000 1.078 112 L CA 0.970 55.751 54.840 -0.098 0.000 0.749 112 L CB -0.563 41.449 42.059 -0.078 0.000 0.901 112 L HN 0.065 nan 8.230 nan 0.000 0.433 113 V N -2.410 117.311 119.914 -0.322 0.000 2.307 113 V HA -0.242 3.847 4.120 -0.053 0.000 0.245 113 V C 2.183 178.111 176.094 -0.276 0.000 1.045 113 V CA 1.450 63.558 62.300 -0.319 0.000 1.024 113 V CB -0.743 30.820 31.823 -0.433 0.000 0.651 113 V HN 0.331 nan 8.190 nan 0.000 0.449 114 L N -1.305 119.677 121.223 -0.402 0.000 2.201 114 L HA -0.067 4.241 4.340 -0.053 0.000 0.212 114 L C 2.717 179.296 176.870 -0.484 0.000 1.105 114 L CA 1.842 56.309 54.840 -0.621 0.000 0.775 114 L CB -0.392 40.912 42.059 -1.258 0.000 0.913 114 L HN 0.323 nan 8.230 nan 0.000 0.440 115 M N -0.342 119.129 119.600 -0.216 0.000 2.091 115 M HA -0.240 4.208 4.480 -0.053 0.000 0.259 115 M C 2.335 178.659 176.300 0.040 0.000 1.076 115 M CA 1.806 57.162 55.300 0.094 0.000 1.111 115 M CB -0.261 32.432 32.600 0.155 0.000 1.291 115 M HN 0.002 nan 8.290 nan 0.000 0.417 116 K N -0.255 120.141 120.400 -0.007 0.000 2.044 116 K HA -0.324 3.964 4.320 -0.053 0.000 0.224 116 K C 2.033 178.634 176.600 0.002 0.000 1.056 116 K CA 2.260 58.544 56.287 -0.005 0.000 0.962 116 K CB -0.579 31.902 32.500 -0.032 0.000 0.730 116 K HN 0.678 nan 8.250 nan 0.000 0.453 117 C N -0.038 119.242 119.300 -0.033 0.000 2.522 117 C HA 0.249 4.677 4.460 -0.053 0.000 0.271 117 C C 1.070 176.081 174.990 0.034 0.000 1.425 117 C CA -0.852 58.157 59.018 -0.015 0.000 1.751 117 C CB -0.514 27.195 27.740 -0.051 0.000 1.775 117 C HN 0.170 nan 8.230 nan 0.000 0.557 118 V N 2.496 122.452 119.914 0.070 0.000 2.713 118 V HA 0.468 4.556 4.120 -0.053 0.000 0.307 118 V C -0.569 175.637 176.094 0.187 0.000 1.052 118 V CA -0.343 62.070 62.300 0.189 0.000 0.967 118 V CB 1.630 33.625 31.823 0.287 0.000 1.019 118 V HN 0.653 nan 8.190 nan 0.000 0.459 119 N N 2.966 121.799 118.700 0.223 0.000 2.664 119 N HA 0.335 5.044 4.740 -0.053 0.000 0.268 119 N C -1.737 173.704 175.510 -0.114 0.000 1.222 119 N CA -0.381 52.711 53.050 0.071 0.000 0.805 119 N CB 0.770 39.296 38.487 0.065 0.000 1.399 119 N HN 0.946 nan 8.380 nan 0.000 0.547 120 H N 1.218 120.130 119.070 -0.262 0.000 3.046 120 H HA 0.191 4.715 4.556 -0.054 0.000 0.363 120 H C 0.528 175.740 175.328 -0.194 0.000 1.203 120 H CA -0.593 55.220 56.048 -0.392 0.000 1.169 120 H CB 1.473 30.808 29.762 -0.712 0.000 1.851 120 H HN 0.393 nan 8.280 nan 0.000 0.546 121 K N 1.861 121.937 120.400 -0.539 0.000 2.283 121 K HA -0.045 4.243 4.320 -0.053 0.000 0.202 121 K C -0.079 176.464 176.600 -0.094 0.000 1.048 121 K CA 1.688 57.823 56.287 -0.253 0.000 0.948 121 K CB -0.003 32.337 32.500 -0.267 0.000 0.742 121 K HN 0.528 nan 8.250 nan 0.000 0.458 122 N N 0.616 119.359 118.700 0.071 0.000 2.268 122 N HA 0.148 4.856 4.740 -0.053 0.000 0.204 122 N C -0.875 174.644 175.510 0.016 0.000 1.124 122 N CA -0.184 52.903 53.050 0.061 0.000 0.838 122 N CB 0.442 38.966 38.487 0.062 0.000 0.994 122 N HN 0.080 nan 8.380 nan 0.000 0.489 123 I N 1.580 122.167 120.570 0.028 0.000 2.498 123 I HA 0.282 4.420 4.170 -0.053 0.000 0.290 123 I C -0.087 176.018 176.117 -0.021 0.000 1.032 123 I CA -1.533 59.752 61.300 -0.024 0.000 1.073 123 I CB 1.236 39.265 38.000 0.048 0.000 1.251 123 I HN -0.106 nan 8.210 nan 0.000 0.426 124 I N 4.125 124.654 120.570 -0.069 0.000 3.017 124 I HA 0.040 4.178 4.170 -0.053 0.000 0.310 124 I C 0.778 176.924 176.117 0.048 0.000 1.220 124 I CA 0.626 61.913 61.300 -0.022 0.000 1.450 124 I CB -0.695 37.291 38.000 -0.023 0.000 1.317 124 I HN 0.656 nan 8.210 nan 0.000 0.570 125 S N 5.491 121.216 115.700 0.042 0.000 2.548 125 S HA 0.806 5.244 4.470 -0.053 0.000 0.286 125 S C -0.635 173.995 174.600 0.051 0.000 1.098 125 S CA -1.178 57.058 58.200 0.060 0.000 0.930 125 S CB 1.552 64.778 63.200 0.044 0.000 1.070 125 S HN 0.548 nan 8.310 nan 0.000 0.480 126 L N 2.567 123.826 121.223 0.060 0.000 2.312 126 L HA 0.379 4.688 4.340 -0.053 0.000 0.281 126 L C 0.921 177.829 176.870 0.063 0.000 1.070 126 L CA -0.750 54.125 54.840 0.059 0.000 0.805 126 L CB 0.925 43.022 42.059 0.063 0.000 1.174 126 L HN 0.741 nan 8.230 nan 0.000 0.434 127 L N 2.050 123.317 121.223 0.073 0.000 2.179 127 L HA 0.034 4.342 4.340 -0.053 0.000 0.208 127 L C 0.520 177.465 176.870 0.124 0.000 1.096 127 L CA 0.911 55.806 54.840 0.092 0.000 0.779 127 L CB -0.174 41.949 42.059 0.107 0.000 0.922 127 L HN 0.688 nan 8.230 nan 0.000 0.443 128 N N -1.725 117.064 118.700 0.148 0.000 2.935 128 N HA 0.358 5.066 4.740 -0.053 0.000 0.248 128 N C -1.791 173.842 175.510 0.206 0.000 1.276 128 N CA -0.264 52.913 53.050 0.211 0.000 0.906 128 N CB 2.185 40.876 38.487 0.340 0.000 1.564 128 N HN -0.317 nan 8.380 nan 0.000 0.500 129 V N 2.634 122.685 119.914 0.228 0.000 2.668 129 V HA 0.738 4.827 4.120 -0.053 0.000 0.304 129 V C -1.101 175.154 176.094 0.269 0.000 1.071 129 V CA -0.657 61.732 62.300 0.149 0.000 0.894 129 V CB 1.180 33.045 31.823 0.071 0.000 1.008 129 V HN 0.609 nan 8.190 nan 0.000 0.425 130 F N 1.253 121.321 119.950 0.197 0.000 2.686 130 F HA 0.882 5.378 4.527 -0.053 0.000 0.311 130 F C -0.663 175.315 175.800 0.296 0.000 1.128 130 F CA -0.843 57.292 58.000 0.225 0.000 0.946 130 F CB 2.029 41.206 39.000 0.295 0.000 1.336 130 F HN 0.401 nan 8.300 nan 0.000 0.457 131 T N 1.261 116.069 114.554 0.422 0.000 2.861 131 T HA 0.527 4.846 4.350 -0.053 0.000 0.287 131 T C -2.289 172.515 174.700 0.173 0.000 1.003 131 T CA -2.121 60.199 62.100 0.367 0.000 0.977 131 T CB 1.791 70.880 68.868 0.369 0.000 0.996 131 T HN 0.539 nan 8.240 nan 0.000 0.448 132 P HA 0.092 nan 4.420 nan 0.000 0.237 132 P C -0.026 177.022 177.300 -0.420 0.000 1.178 132 P CA 0.384 62.897 63.100 -0.978 0.000 0.766 132 P CB 0.215 31.493 31.700 -0.703 0.000 0.876 133 Q N -0.095 119.689 119.800 -0.028 0.000 2.259 133 Q HA 0.206 4.515 4.340 -0.053 0.000 0.246 133 Q C 1.340 177.416 176.000 0.127 0.000 0.920 133 Q CA -0.045 55.806 55.803 0.080 0.000 0.895 133 Q CB 0.986 29.852 28.738 0.212 0.000 1.220 133 Q HN -0.144 nan 8.270 nan 0.000 0.439 134 K N 0.174 120.631 120.400 0.095 0.000 2.323 134 K HA 0.115 4.404 4.320 -0.053 0.000 0.197 134 K C 0.230 176.900 176.600 0.117 0.000 1.043 134 K CA 0.573 56.926 56.287 0.110 0.000 0.997 134 K CB 0.543 33.090 32.500 0.078 0.000 0.807 134 K HN 0.843 nan 8.250 nan 0.000 0.497 135 T N -2.279 112.303 114.554 0.047 0.000 2.841 135 T HA 0.261 4.580 4.350 -0.053 0.000 0.296 135 T C 0.752 175.218 174.700 -0.390 0.000 1.166 135 T CA -0.866 61.193 62.100 -0.070 0.000 1.007 135 T CB 1.234 70.070 68.868 -0.054 0.000 1.253 135 T HN -0.149 nan 8.240 nan 0.000 0.511 136 L N 1.050 121.894 121.223 -0.633 0.000 2.042 136 L HA -0.029 4.280 4.340 -0.053 0.000 0.210 136 L C 2.435 179.103 176.870 -0.337 0.000 1.076 136 L CA 1.931 56.283 54.840 -0.814 0.000 0.749 136 L CB -1.122 40.623 42.059 -0.523 0.000 0.893 136 L HN 0.762 nan 8.230 nan 0.000 0.432 137 E N -0.332 119.749 120.200 -0.199 0.000 2.110 137 E HA -0.219 4.100 4.350 -0.053 0.000 0.193 137 E C 2.004 178.566 176.600 -0.064 0.000 0.988 137 E CA 1.247 57.582 56.400 -0.108 0.000 0.804 137 E CB -0.367 29.291 29.700 -0.070 0.000 0.745 137 E HN 0.651 nan 8.360 nan 0.000 0.458 138 E N 0.144 120.316 120.200 -0.047 0.000 2.358 138 E HA -0.049 4.269 4.350 -0.053 0.000 0.195 138 E C 0.302 176.946 176.600 0.073 0.000 1.010 138 E CA -0.219 56.187 56.400 0.011 0.000 0.856 138 E CB -0.096 29.619 29.700 0.024 0.000 0.795 138 E HN 0.071 nan 8.360 nan 0.000 0.504 139 F N 1.727 121.601 119.950 -0.127 0.000 2.538 139 F HA -0.040 4.456 4.527 -0.053 0.000 0.371 139 F C 1.124 177.008 175.800 0.140 0.000 1.087 139 F CA 0.572 58.548 58.000 -0.040 0.000 1.250 139 F CB 0.665 39.543 39.000 -0.202 0.000 1.110 139 F HN -0.188 nan 8.300 nan 0.000 0.570 140 Q N 2.643 122.312 119.800 -0.219 0.000 2.570 140 Q HA 0.149 4.458 4.340 -0.053 0.000 0.222 140 Q C -0.798 174.956 176.000 -0.410 0.000 0.769 140 Q CA 0.217 55.881 55.803 -0.231 0.000 0.934 140 Q CB 0.829 29.516 28.738 -0.085 0.000 1.309 140 Q HN 0.589 nan 8.270 nan 0.000 0.565 141 D N 0.717 120.995 120.400 -0.203 0.000 2.619 141 D HA 0.452 5.060 4.640 -0.053 0.000 0.241 141 D C -0.711 175.598 176.300 0.015 0.000 1.087 141 D CA -0.390 53.487 54.000 -0.205 0.000 0.851 141 D CB 3.026 43.683 40.800 -0.239 0.000 1.474 141 D HN -0.189 nan 8.370 nan 0.000 0.478 142 V N 1.681 121.504 119.914 -0.152 0.000 2.581 142 V HA 0.418 4.506 4.120 -0.053 0.000 0.303 142 V C -1.059 174.731 176.094 -0.506 0.000 1.041 142 V CA -0.702 61.550 62.300 -0.081 0.000 0.907 142 V CB 1.297 33.152 31.823 0.055 0.000 0.994 142 V HN 0.419 nan 8.190 nan 0.000 0.442 143 Y N 3.933 123.976 120.300 -0.429 0.000 2.350 143 Y HA 0.688 5.206 4.550 -0.053 0.000 0.338 143 Y C -0.215 175.393 175.900 -0.486 0.000 0.961 143 Y CA -0.671 57.059 58.100 -0.617 0.000 1.100 143 Y CB 1.758 39.469 38.460 -1.249 0.000 1.179 143 Y HN 0.390 nan 8.280 nan 0.000 0.454 144 L N 4.545 125.691 121.223 -0.130 0.000 2.341 144 L HA 0.767 5.076 4.340 -0.053 0.000 0.278 144 L C -0.986 175.877 176.870 -0.012 0.000 1.005 144 L CA -1.137 53.672 54.840 -0.052 0.000 0.818 144 L CB 1.648 43.680 42.059 -0.044 0.000 1.259 144 L HN 0.307 nan 8.230 nan 0.000 0.418 145 V N 4.019 123.947 119.914 0.022 0.000 2.495 145 V HA 0.596 4.685 4.120 -0.053 0.000 0.298 145 V C -0.001 176.112 176.094 0.032 0.000 1.031 145 V CA -0.535 61.768 62.300 0.004 0.000 0.871 145 V CB 1.716 33.536 31.823 -0.005 0.000 0.988 145 V HN 0.874 nan 8.190 nan 0.000 0.432 146 M N 1.454 121.065 119.600 0.019 0.000 2.691 146 M HA 0.741 5.189 4.480 -0.053 0.000 0.293 146 M C -0.762 175.555 176.300 0.028 0.000 1.259 146 M CA -0.805 54.511 55.300 0.027 0.000 0.827 146 M CB 2.194 34.803 32.600 0.015 0.000 1.753 146 M HN 0.420 nan 8.290 nan 0.000 0.465 147 E N 1.698 121.915 120.200 0.028 0.000 2.384 147 E HA 0.163 4.481 4.350 -0.053 0.000 0.266 147 E C -0.911 175.703 176.600 0.023 0.000 1.012 147 E CA -0.357 56.060 56.400 0.029 0.000 0.901 147 E CB 1.088 30.802 29.700 0.023 0.000 0.967 147 E HN 0.590 nan 8.360 nan 0.000 0.435 148 L N 4.233 125.474 121.223 0.030 0.000 2.462 148 L HA 0.036 4.344 4.340 -0.053 0.000 0.272 148 L C -0.116 176.764 176.870 0.017 0.000 1.166 148 L CA 0.605 55.460 54.840 0.025 0.000 0.880 148 L CB 0.140 42.222 42.059 0.038 0.000 1.142 148 L HN 0.423 nan 8.230 nan 0.000 0.473 149 M N 3.314 122.918 119.600 0.007 0.000 2.649 149 M HA 0.306 4.754 4.480 -0.053 0.000 0.294 149 M C 0.358 176.659 176.300 0.002 0.000 1.206 149 M CA -0.470 54.830 55.300 0.000 0.000 0.928 149 M CB 1.110 33.703 32.600 -0.012 0.000 1.571 149 M HN 0.490 nan 8.290 nan 0.000 0.501 150 D N -0.002 120.398 120.400 -0.000 0.000 2.463 150 D HA 0.377 4.986 4.640 -0.053 0.000 0.237 150 D C 0.012 176.312 176.300 -0.001 0.000 1.013 150 D CA 0.622 54.623 54.000 0.003 0.000 0.910 150 D CB 0.795 41.597 40.800 0.005 0.000 1.080 150 D HN 0.593 nan 8.370 nan 0.000 0.498 151 A N 0.098 122.914 122.820 -0.006 0.000 2.587 151 A HA 0.398 4.686 4.320 -0.053 0.000 0.293 151 A C -0.652 176.922 177.584 -0.017 0.000 1.087 151 A CA -0.656 51.376 52.037 -0.008 0.000 0.692 151 A CB 1.687 20.684 19.000 -0.006 0.000 1.291 151 A HN -0.066 nan 8.150 nan 0.000 0.407 152 N N 0.427 119.117 118.700 -0.016 0.000 2.467 152 N HA 0.182 4.890 4.740 -0.053 0.000 0.262 152 N C 0.774 176.266 175.510 -0.029 0.000 1.234 152 N CA -0.315 52.721 53.050 -0.024 0.000 0.952 152 N CB 1.057 39.537 38.487 -0.012 0.000 1.158 152 N HN 0.638 nan 8.380 nan 0.000 0.463 153 L N 1.437 122.632 121.223 -0.047 0.000 2.141 153 L HA -0.176 4.132 4.340 -0.053 0.000 0.209 153 L C 2.336 179.191 176.870 -0.025 0.000 1.094 153 L CA 0.811 55.623 54.840 -0.048 0.000 0.763 153 L CB -0.206 41.804 42.059 -0.080 0.000 0.908 153 L HN 0.673 nan 8.230 nan 0.000 0.437 154 C N -0.169 119.120 119.300 -0.019 0.000 2.391 154 C HA -0.260 4.168 4.460 -0.053 0.000 0.276 154 C C 2.668 177.669 174.990 0.018 0.000 1.217 154 C CA 1.025 60.049 59.018 0.011 0.000 1.766 154 C CB -1.206 26.546 27.740 0.020 0.000 2.046 154 C HN 0.585 nan 8.230 nan 0.000 0.475 155 Q N 0.167 119.972 119.800 0.008 0.000 2.172 155 Q HA -0.062 4.246 4.340 -0.053 0.000 0.200 155 Q C 2.264 178.272 176.000 0.014 0.000 0.964 155 Q CA 1.154 56.962 55.803 0.010 0.000 0.855 155 Q CB -0.239 28.501 28.738 0.004 0.000 0.918 155 Q HN 0.608 nan 8.270 nan 0.000 0.444 156 V N 1.185 121.106 119.914 0.011 0.000 2.427 156 V HA -0.226 3.862 4.120 -0.053 0.000 0.248 156 V C 2.043 178.161 176.094 0.040 0.000 1.051 156 V CA 1.467 63.778 62.300 0.017 0.000 1.048 156 V CB -0.472 31.352 31.823 0.002 0.000 0.666 156 V HN 0.382 nan 8.190 nan 0.000 0.456 157 I N -0.003 120.594 120.570 0.045 0.000 2.700 157 I HA -0.239 3.900 4.170 -0.053 0.000 0.261 157 I C 2.408 178.634 176.117 0.182 0.000 1.219 157 I CA 1.248 62.597 61.300 0.081 0.000 1.463 157 I CB -0.372 37.667 38.000 0.064 0.000 1.092 157 I HN 0.437 nan 8.210 nan 0.000 0.452 158 Q N 0.051 119.915 119.800 0.106 0.000 2.398 158 Q HA 0.132 4.440 4.340 -0.053 0.000 0.204 158 Q C 0.759 176.741 176.000 -0.030 0.000 0.932 158 Q CA 0.342 56.172 55.803 0.045 0.000 0.916 158 Q CB 0.255 28.993 28.738 0.000 0.000 1.024 158 Q HN 0.496 nan 8.270 nan 0.000 0.504 159 M N 1.093 120.718 119.600 0.041 0.000 2.242 159 M HA 0.087 4.536 4.480 -0.053 0.000 0.344 159 M C 0.302 176.649 176.300 0.078 0.000 1.140 159 M CA 0.039 55.354 55.300 0.024 0.000 1.160 159 M CB 0.770 33.390 32.600 0.033 0.000 1.491 159 M HN -0.012 nan 8.290 nan 0.000 0.459 160 E N 1.615 121.831 120.200 0.027 0.000 2.415 160 E HA 0.062 4.380 4.350 -0.053 0.000 0.262 160 E C -0.845 175.801 176.600 0.076 0.000 1.038 160 E CA -0.326 56.112 56.400 0.062 0.000 0.921 160 E CB 0.745 30.456 29.700 0.019 0.000 0.950 160 E HN 0.513 nan 8.360 nan 0.000 0.438 161 L N 3.607 124.869 121.223 0.065 0.000 2.559 161 L HA -0.007 4.302 4.340 -0.053 0.000 0.274 161 L C -0.596 176.241 176.870 -0.056 0.000 1.205 161 L CA 0.680 55.496 54.840 -0.040 0.000 0.907 161 L CB 0.394 42.364 42.059 -0.148 0.000 1.153 161 L HN 0.479 nan 8.230 nan 0.000 0.490 162 D N 2.551 122.922 120.400 -0.048 0.000 2.788 162 D HA 0.237 4.845 4.640 -0.053 0.000 0.247 162 D C 0.612 176.938 176.300 0.043 0.000 1.236 162 D CA -0.407 53.592 54.000 -0.002 0.000 0.898 162 D CB 0.947 41.782 40.800 0.059 0.000 1.401 162 D HN 0.519 nan 8.370 nan 0.000 0.549 163 H N 2.599 121.807 119.070 0.231 0.000 2.357 163 H HA -0.054 4.475 4.556 -0.045 0.000 0.301 163 H C 0.972 176.422 175.328 0.202 0.000 1.082 163 H CA 1.304 57.515 56.048 0.273 0.000 1.342 163 H CB 0.355 30.291 29.762 0.290 0.000 1.389 163 H HN 0.618 nan 8.280 nan 0.000 0.511 164 E N 0.565 120.963 120.200 0.329 0.000 2.038 164 E HA -0.195 4.123 4.350 -0.053 0.000 0.195 164 E C 2.441 179.209 176.600 0.281 0.000 1.000 164 E CA 0.971 57.573 56.400 0.336 0.000 0.803 164 E CB -0.013 29.848 29.700 0.268 0.000 0.750 164 E HN 0.301 nan 8.360 nan 0.000 0.448 165 R N 0.777 121.388 120.500 0.185 0.000 2.066 165 R HA -0.147 4.161 4.340 -0.053 0.000 0.232 165 R C 2.410 178.787 176.300 0.128 0.000 1.131 165 R CA 1.656 57.836 56.100 0.132 0.000 0.955 165 R CB -0.233 30.123 30.300 0.093 0.000 0.851 165 R HN 0.194 nan 8.270 nan 0.000 0.432 166 M N 0.829 120.523 119.600 0.156 0.000 2.086 166 M HA -0.168 4.280 4.480 -0.053 0.000 0.261 166 M C 2.168 178.587 176.300 0.198 0.000 1.067 166 M CA 2.421 57.825 55.300 0.173 0.000 1.116 166 M CB -0.064 32.676 32.600 0.233 0.000 1.348 166 M HN 0.307 nan 8.290 nan 0.000 0.407 167 S N -0.623 115.189 115.700 0.187 0.000 2.382 167 S HA -0.223 4.215 4.470 -0.053 0.000 0.228 167 S C 1.910 176.585 174.600 0.125 0.000 1.027 167 S CA 1.235 59.499 58.200 0.107 0.000 0.991 167 S CB -1.196 61.908 63.200 -0.160 0.000 0.823 167 S HN 0.712 nan 8.310 nan 0.000 0.469 168 Y N 2.431 122.594 120.300 -0.228 0.000 2.263 168 Y HA 0.183 4.700 4.550 -0.055 0.000 0.292 168 Y C 1.944 177.680 175.900 -0.273 0.000 1.130 168 Y CA 0.671 58.330 58.100 -0.735 0.000 1.179 168 Y CB -0.501 37.322 38.460 -1.062 0.000 0.998 168 Y HN 0.211 nan 8.280 nan 0.000 0.532 169 L N -0.744 120.350 121.223 -0.215 0.000 2.083 169 L HA -0.235 4.074 4.340 -0.053 0.000 0.209 169 L C 2.322 179.105 176.870 -0.145 0.000 1.083 169 L CA 1.183 55.891 54.840 -0.219 0.000 0.752 169 L CB -0.566 41.435 42.059 -0.098 0.000 0.899 169 L HN 0.261 nan 8.230 nan 0.000 0.433 170 L N -1.856 119.353 121.223 -0.023 0.000 2.095 170 L HA -0.209 4.099 4.340 -0.053 0.000 0.204 170 L C 2.612 179.500 176.870 0.030 0.000 1.080 170 L CA 0.867 55.723 54.840 0.028 0.000 0.759 170 L CB -0.629 41.511 42.059 0.135 0.000 0.914 170 L HN 0.167 nan 8.230 nan 0.000 0.439 171 Y N 1.248 121.522 120.300 -0.043 0.000 2.081 171 Y HA -0.353 4.166 4.550 -0.052 0.000 0.280 171 Y C 2.636 178.488 175.900 -0.080 0.000 1.163 171 Y CA 1.870 59.972 58.100 0.002 0.000 1.135 171 Y CB -0.348 38.133 38.460 0.035 0.000 0.970 171 Y HN 0.177 nan 8.280 nan 0.000 0.498 172 Q N -0.609 118.954 119.800 -0.395 0.000 2.079 172 Q HA -0.194 4.115 4.340 -0.053 0.000 0.200 172 Q C 2.447 178.264 176.000 -0.304 0.000 0.974 172 Q CA 1.866 57.400 55.803 -0.449 0.000 0.840 172 Q CB -0.191 28.271 28.738 -0.460 0.000 0.898 172 Q HN 0.562 nan 8.270 nan 0.000 0.430 173 M N 0.188 119.650 119.600 -0.231 0.000 2.117 173 M HA -0.191 4.258 4.480 -0.053 0.000 0.262 173 M C 2.051 178.241 176.300 -0.185 0.000 1.065 173 M CA 1.394 56.583 55.300 -0.185 0.000 1.114 173 M CB -0.145 32.371 32.600 -0.141 0.000 1.361 173 M HN 0.221 nan 8.290 nan 0.000 0.408 174 L N -1.014 120.111 121.223 -0.164 0.000 2.083 174 L HA -0.250 4.058 4.340 -0.053 0.000 0.209 174 L C 2.492 179.245 176.870 -0.195 0.000 1.083 174 L CA 0.975 55.733 54.840 -0.137 0.000 0.752 174 L CB -0.632 41.404 42.059 -0.039 0.000 0.899 174 L HN 0.444 nan 8.230 nan 0.000 0.433 175 C N -0.352 118.772 119.300 -0.293 0.000 2.457 175 C HA -0.019 4.410 4.460 -0.053 0.000 0.278 175 C C 2.914 177.671 174.990 -0.388 0.000 1.309 175 C CA 0.474 59.324 59.018 -0.280 0.000 1.735 175 C CB -1.543 26.021 27.740 -0.293 0.000 1.992 175 C HN 0.685 nan 8.230 nan 0.000 0.493 176 G N 1.085 109.673 108.800 -0.353 0.000 2.491 176 G HA2 -0.231 3.697 3.960 -0.053 0.000 0.218 176 G HA3 -0.231 3.697 3.960 -0.053 0.000 0.218 176 G C 1.443 176.175 174.900 -0.280 0.000 1.180 176 G CA 1.099 45.983 45.100 -0.360 0.000 0.774 176 G HN 0.528 nan 8.290 nan 0.000 0.562 177 I N 0.553 120.958 120.570 -0.275 0.000 2.226 177 I HA -0.150 3.988 4.170 -0.053 0.000 0.245 177 I C 2.694 178.488 176.117 -0.539 0.000 1.100 177 I CA 1.498 62.571 61.300 -0.380 0.000 1.374 177 I CB -0.161 37.624 38.000 -0.358 0.000 1.057 177 I HN 0.141 nan 8.210 nan 0.000 0.413 178 K N 0.146 120.339 120.400 -0.345 0.000 2.103 178 K HA -0.274 4.014 4.320 -0.053 0.000 0.207 178 K C 2.331 178.849 176.600 -0.137 0.000 1.048 178 K CA 1.547 57.713 56.287 -0.202 0.000 0.930 178 K CB -0.296 32.164 32.500 -0.067 0.000 0.716 178 K HN 0.447 nan 8.250 nan 0.000 0.444 179 H N 0.796 119.702 119.070 -0.273 0.000 2.353 179 H HA -0.093 4.431 4.556 -0.054 0.000 0.300 179 H C 2.186 177.481 175.328 -0.055 0.000 1.090 179 H CA 1.688 57.615 56.048 -0.201 0.000 1.327 179 H CB 0.063 29.582 29.762 -0.405 0.000 1.383 179 H HN 0.188 nan 8.280 nan 0.000 0.508 180 L N -0.319 120.897 121.223 -0.012 0.000 1.994 180 L HA -0.227 4.082 4.340 -0.053 0.000 0.208 180 L C 2.580 179.541 176.870 0.151 0.000 1.071 180 L CA 1.516 56.417 54.840 0.102 0.000 0.745 180 L CB -0.782 41.373 42.059 0.159 0.000 0.892 180 L HN 0.449 nan 8.230 nan 0.000 0.431 181 H N -1.111 117.973 119.070 0.024 0.000 2.387 181 H HA -0.143 4.381 4.556 -0.053 0.000 0.299 181 H C 2.491 177.813 175.328 -0.009 0.000 1.099 181 H CA 1.067 57.133 56.048 0.029 0.000 1.315 181 H CB 0.084 29.872 29.762 0.043 0.000 1.380 181 H HN 0.301 nan 8.280 nan 0.000 0.513 182 S N 0.372 116.103 115.700 0.051 0.000 2.402 182 S HA -0.059 4.380 4.470 -0.053 0.000 0.229 182 S C 2.204 176.767 174.600 -0.062 0.000 1.021 182 S CA 0.708 58.890 58.200 -0.030 0.000 0.974 182 S CB 0.037 63.167 63.200 -0.117 0.000 0.800 182 S HN 0.501 nan 8.310 nan 0.000 0.484 183 A N 0.286 123.049 122.820 -0.095 0.000 2.251 183 A HA 0.516 4.805 4.320 -0.053 0.000 0.209 183 A C 1.480 179.064 177.584 -0.001 0.000 1.187 183 A CA 0.631 52.630 52.037 -0.064 0.000 0.823 183 A CB -0.603 18.346 19.000 -0.086 0.000 0.846 183 A HN 0.842 nan 8.150 nan 0.000 0.486 184 G N -0.936 107.885 108.800 0.034 0.000 2.130 184 G HA2 -0.171 3.757 3.960 -0.053 0.000 0.216 184 G HA3 -0.171 3.757 3.960 -0.053 0.000 0.216 184 G C -0.119 174.826 174.900 0.075 0.000 0.999 184 G CA 0.111 45.239 45.100 0.045 0.000 0.686 184 G HN 0.467 nan 8.290 nan 0.000 0.515 185 I N 1.125 121.768 120.570 0.122 0.000 2.411 185 I HA 0.469 4.608 4.170 -0.053 0.000 0.284 185 I C 0.191 176.457 176.117 0.248 0.000 1.012 185 I CA -0.907 60.491 61.300 0.164 0.000 1.119 185 I CB 1.388 39.504 38.000 0.193 0.000 1.261 185 I HN -0.016 nan 8.210 nan 0.000 0.448 186 I N 5.401 126.082 120.570 0.185 0.000 2.321 186 I HA 0.194 4.332 4.170 -0.053 0.000 0.291 186 I C 1.246 177.460 176.117 0.161 0.000 0.998 186 I CA -0.441 60.962 61.300 0.171 0.000 1.227 186 I CB 1.342 39.410 38.000 0.114 0.000 1.368 186 I HN 0.662 nan 8.210 nan 0.000 0.466 187 H N 7.064 126.213 119.070 0.132 0.000 2.268 187 H HA 0.047 4.572 4.556 -0.052 0.000 0.304 187 H C 1.081 176.413 175.328 0.007 0.000 1.064 187 H CA 1.815 57.915 56.048 0.087 0.000 1.316 187 H CB 0.455 30.269 29.762 0.087 0.000 1.386 187 H HN 0.603 nan 8.280 nan 0.000 0.496 188 R N -0.829 119.789 120.500 0.196 0.000 3.785 188 R HA -0.176 4.132 4.340 -0.053 0.000 0.476 188 R C -0.389 176.008 176.300 0.162 0.000 0.905 188 R CA 1.270 57.395 56.100 0.042 0.000 1.412 188 R CB -1.424 28.750 30.300 -0.210 0.000 2.077 188 R HN 0.334 nan 8.270 nan 0.000 0.504 189 D N 0.437 121.072 120.400 0.392 0.000 2.908 189 D HA 0.249 4.857 4.640 -0.053 0.000 0.361 189 D C -0.495 175.994 176.300 0.315 0.000 1.416 189 D CA -0.200 53.992 54.000 0.319 0.000 0.796 189 D CB 0.309 41.228 40.800 0.197 0.000 1.185 189 D HN 0.087 nan 8.370 nan 0.000 0.451 190 L N 1.913 123.175 121.223 0.064 0.000 2.513 190 L HA 0.128 4.436 4.340 -0.053 0.000 0.272 190 L C 0.686 177.493 176.870 -0.104 0.000 1.187 190 L CA 0.689 55.386 54.840 -0.239 0.000 0.895 190 L CB 0.192 42.075 42.059 -0.293 0.000 1.147 190 L HN 0.088 nan 8.230 nan 0.000 0.483 191 K N 3.720 124.000 120.400 -0.200 0.000 2.532 191 K HA 0.454 4.742 4.320 -0.053 0.000 0.265 191 K C -2.633 173.736 176.600 -0.384 0.000 0.948 191 K CA -1.681 54.356 56.287 -0.416 0.000 0.842 191 K CB 2.227 34.628 32.500 -0.165 0.000 1.392 191 K HN 0.003 nan 8.250 nan 0.000 0.436 192 P HA -0.191 nan 4.420 nan 0.000 0.222 192 P C 1.206 178.417 177.300 -0.149 0.000 1.147 192 P CA 1.283 64.218 63.100 -0.276 0.000 0.790 192 P CB 0.111 31.661 31.700 -0.249 0.000 0.780 193 S N -0.705 114.928 115.700 -0.113 0.000 2.447 193 S HA -0.054 4.384 4.470 -0.053 0.000 0.233 193 S C 1.337 175.908 174.600 -0.049 0.000 1.006 193 S CA 0.707 58.880 58.200 -0.046 0.000 0.957 193 S CB -0.935 62.266 63.200 0.002 0.000 0.773 193 S HN 0.063 nan 8.310 nan 0.000 0.507 194 N N 0.887 119.543 118.700 -0.075 0.000 2.328 194 N HA 0.444 5.153 4.740 -0.053 0.000 0.247 194 N C -0.995 174.455 175.510 -0.101 0.000 1.165 194 N CA -0.019 52.990 53.050 -0.068 0.000 0.873 194 N CB 0.632 39.095 38.487 -0.040 0.000 1.125 194 N HN 0.481 nan 8.380 nan 0.000 0.513 195 I N 0.955 121.460 120.570 -0.109 0.000 2.466 195 I HA 0.348 4.487 4.170 -0.053 0.000 0.289 195 I C -0.217 175.846 176.117 -0.090 0.000 1.026 195 I CA -1.161 60.068 61.300 -0.119 0.000 1.078 195 I CB 2.111 40.025 38.000 -0.144 0.000 1.249 195 I HN -0.246 nan 8.210 nan 0.000 0.429 196 V N 4.867 124.732 119.914 -0.081 0.000 2.919 196 V HA 0.883 4.971 4.120 -0.053 0.000 0.316 196 V C -0.355 175.703 176.094 -0.061 0.000 1.077 196 V CA -0.696 61.569 62.300 -0.060 0.000 0.977 196 V CB 1.822 33.618 31.823 -0.045 0.000 1.039 196 V HN 0.551 nan 8.190 nan 0.000 0.441 197 V N -0.497 119.390 119.914 -0.045 0.000 3.040 197 V HA 0.725 4.813 4.120 -0.053 0.000 0.312 197 V C -0.600 175.482 176.094 -0.021 0.000 1.115 197 V CA -0.880 61.395 62.300 -0.041 0.000 0.998 197 V CB 2.033 33.831 31.823 -0.041 0.000 1.042 197 V HN 1.054 nan 8.190 nan 0.000 0.433 198 K N 0.922 121.314 120.400 -0.013 0.000 2.185 198 K HA 0.523 4.812 4.320 -0.053 0.000 0.240 198 K C 1.154 177.760 176.600 0.009 0.000 0.983 198 K CA -0.282 56.006 56.287 0.000 0.000 0.873 198 K CB 1.977 34.480 32.500 0.005 0.000 1.118 198 K HN 0.844 nan 8.250 nan 0.000 0.441 199 S N 1.299 117.006 115.700 0.012 0.000 2.402 199 S HA -0.184 4.255 4.470 -0.053 0.000 0.233 199 S C 0.939 175.552 174.600 0.021 0.000 1.030 199 S CA 1.945 60.155 58.200 0.015 0.000 1.003 199 S CB -0.264 62.944 63.200 0.014 0.000 0.813 199 S HN 0.705 nan 8.310 nan 0.000 0.477 200 D N -0.178 120.237 120.400 0.025 0.000 2.344 200 D HA 0.100 4.709 4.640 -0.053 0.000 0.242 200 D C 0.427 176.766 176.300 0.065 0.000 1.159 200 D CA -0.122 53.898 54.000 0.033 0.000 0.859 200 D CB -1.146 39.672 40.800 0.029 0.000 0.925 200 D HN 0.310 nan 8.370 nan 0.000 0.510 201 C N 0.028 119.367 119.300 0.064 0.000 4.400 201 C HA -0.174 4.254 4.460 -0.053 0.000 0.275 201 C C 0.897 175.941 174.990 0.089 0.000 1.391 201 C CA 0.845 59.920 59.018 0.096 0.000 1.816 201 C CB -3.165 24.677 27.740 0.170 0.000 1.404 201 C HN 0.714 nan 8.230 nan 0.000 0.754 202 T N -1.210 113.377 114.554 0.056 0.000 2.913 202 T HA 0.544 4.862 4.350 -0.053 0.000 0.297 202 T C -0.610 174.047 174.700 -0.073 0.000 1.029 202 T CA -0.429 61.666 62.100 -0.010 0.000 1.104 202 T CB 2.022 70.899 68.868 0.015 0.000 0.964 202 T HN 0.657 nan 8.240 nan 0.000 0.532 203 L N 1.521 122.666 121.223 -0.131 0.000 2.408 203 L HA 0.680 4.989 4.340 -0.053 0.000 0.268 203 L C -0.915 175.886 176.870 -0.116 0.000 0.986 203 L CA -0.781 53.978 54.840 -0.135 0.000 0.820 203 L CB 1.784 43.724 42.059 -0.199 0.000 1.303 203 L HN 0.745 nan 8.230 nan 0.000 0.411 204 K N 5.592 125.933 120.400 -0.099 0.000 2.443 204 K HA 0.512 4.800 4.320 -0.053 0.000 0.252 204 K C -1.237 175.293 176.600 -0.116 0.000 0.933 204 K CA -0.665 55.565 56.287 -0.094 0.000 0.792 204 K CB 2.485 34.943 32.500 -0.070 0.000 1.185 204 K HN 0.479 nan 8.250 nan 0.000 0.425 205 I N 3.850 124.338 120.570 -0.137 0.000 2.471 205 I HA 0.005 4.144 4.170 -0.053 0.000 0.286 205 I C 1.064 177.062 176.117 -0.198 0.000 1.079 205 I CA -0.032 61.163 61.300 -0.174 0.000 1.398 205 I CB 0.444 38.322 38.000 -0.204 0.000 1.403 205 I HN 0.487 nan 8.210 nan 0.000 0.530 206 L N 5.193 126.312 121.223 -0.174 0.000 2.607 206 L HA 0.204 4.512 4.340 -0.053 0.000 0.228 206 L C -0.083 176.650 176.870 -0.227 0.000 1.123 206 L CA 0.077 54.814 54.840 -0.172 0.000 0.890 206 L CB -0.538 41.461 42.059 -0.100 0.000 1.103 206 L HN 0.736 nan 8.230 nan 0.000 0.468 207 D N -2.288 117.938 120.400 -0.290 0.000 2.622 207 D HA 0.119 4.727 4.640 -0.053 0.000 0.255 207 D C -0.362 175.737 176.300 -0.334 0.000 1.246 207 D CA -0.597 53.248 54.000 -0.257 0.000 0.795 207 D CB 0.835 41.616 40.800 -0.032 0.000 1.369 207 D HN -0.153 nan 8.370 nan 0.000 0.425 208 F N 0.283 120.202 119.950 -0.051 0.000 2.678 208 F HA 0.494 4.990 4.527 -0.053 0.000 0.305 208 F C 1.744 177.241 175.800 -0.505 0.000 1.090 208 F CA 0.682 58.596 58.000 -0.143 0.000 1.272 208 F CB 0.803 39.769 39.000 -0.056 0.000 1.060 208 F HN 0.845 nan 8.300 nan 0.000 0.576 209 G N 0.986 109.398 108.800 -0.647 0.000 2.499 209 G HA2 -0.241 3.688 3.960 -0.053 0.000 0.232 209 G HA3 -0.241 3.688 3.960 -0.053 0.000 0.232 209 G C -0.670 174.091 174.900 -0.232 0.000 1.251 209 G CA -0.695 43.951 45.100 -0.755 0.000 0.917 209 G HN 0.089 nan 8.290 nan 0.000 0.580 210 L N 0.749 121.881 121.223 -0.152 0.000 2.360 210 L HA 0.739 5.047 4.340 -0.053 0.000 0.271 210 L C 1.188 178.053 176.870 -0.009 0.000 1.057 210 L CA -0.323 54.486 54.840 -0.051 0.000 0.803 210 L CB 1.317 43.355 42.059 -0.034 0.000 1.207 210 L HN 1.176 nan 8.230 nan 0.000 0.445 211 A N 1.773 124.607 122.820 0.023 0.000 2.336 211 A HA 0.741 5.030 4.320 -0.053 0.000 0.291 211 A C 0.254 177.884 177.584 0.077 0.000 1.266 211 A CA -0.209 51.861 52.037 0.055 0.000 0.891 211 A CB 0.484 19.524 19.000 0.066 0.000 1.366 211 A HN 0.838 nan 8.150 nan 0.000 0.507 219 M N 6.491 125.503 119.600 -0.981 0.000 2.550 219 M HA 0.497 4.945 4.480 -0.053 0.000 0.292 219 M C -0.587 175.076 176.300 -1.062 0.000 1.221 219 M CA -0.885 53.837 55.300 -0.964 0.000 0.873 219 M CB 2.677 35.014 32.600 -0.439 0.000 1.727 219 M HN 0.601 nan 8.290 nan 0.000 0.459 220 M N 1.858 121.032 119.600 -0.710 0.000 3.706 220 M HA 0.155 4.604 4.480 -0.053 0.000 0.204 220 M C -0.247 175.946 176.300 -0.179 0.000 1.455 220 M CA 0.184 55.283 55.300 -0.335 0.000 1.659 220 M CB -0.638 31.887 32.600 -0.126 0.000 1.076 220 M HN 0.673 nan 8.290 nan 0.000 0.577 221 T N 0.300 114.755 114.554 -0.165 0.000 2.928 221 T HA 0.459 4.778 4.350 -0.053 0.000 0.296 221 T C -1.771 172.929 174.700 0.000 0.000 1.000 221 T CA -1.341 60.724 62.100 -0.059 0.000 0.989 221 T CB 1.498 70.340 68.868 -0.044 0.000 1.005 221 T HN 0.284 nan 8.240 nan 0.000 0.442 222 P HA 0.048 nan 4.420 nan 0.000 0.242 222 P C -0.033 177.302 177.300 0.058 0.000 1.197 222 P CA -0.081 63.041 63.100 0.036 0.000 0.765 222 P CB -0.204 31.511 31.700 0.024 0.000 0.936 223 Y N 1.451 121.732 120.300 -0.032 0.000 2.569 223 Y HA 0.152 4.670 4.550 -0.053 0.000 0.332 223 Y C 0.163 176.043 175.900 -0.034 0.000 1.120 223 Y CA -0.002 58.080 58.100 -0.030 0.000 1.416 223 Y CB 0.393 38.831 38.460 -0.036 0.000 1.210 223 Y HN -0.302 nan 8.280 nan 0.000 0.528 224 V N 7.057 126.944 119.914 -0.044 0.000 2.513 224 V HA 0.321 4.409 4.120 -0.053 0.000 0.299 224 V C -0.258 175.838 176.094 0.004 0.000 1.035 224 V CA -1.141 61.151 62.300 -0.014 0.000 0.889 224 V CB 1.430 33.215 31.823 -0.064 0.000 0.988 224 V HN 0.529 nan 8.190 nan 0.000 0.440 225 V N 3.134 123.058 119.914 0.017 0.000 2.881 225 V HA 0.222 4.310 4.120 -0.053 0.000 0.303 225 V C 0.665 176.709 176.094 -0.084 0.000 1.070 225 V CA -0.096 62.212 62.300 0.014 0.000 1.074 225 V CB 1.625 33.458 31.823 0.016 0.000 1.012 225 V HN 0.987 nan 8.190 nan 0.000 0.482 226 T N 5.077 119.586 114.554 -0.074 0.000 2.733 226 T HA 0.349 4.668 4.350 -0.053 0.000 0.294 226 T C 0.870 175.473 174.700 -0.161 0.000 0.956 226 T CA -0.387 61.586 62.100 -0.211 0.000 0.987 226 T CB 0.556 69.400 68.868 -0.039 0.000 0.920 226 T HN 0.587 nan 8.240 nan 0.000 0.470 227 R N 1.559 121.845 120.500 -0.356 0.000 2.397 227 R HA 0.105 4.414 4.340 -0.053 0.000 0.241 227 R C 0.825 177.185 176.300 0.100 0.000 0.914 227 R CA 0.032 56.105 56.100 -0.046 0.000 1.071 227 R CB 0.203 30.484 30.300 -0.032 0.000 1.116 227 R HN 0.578 nan 8.270 nan 0.000 0.524 228 Y N -0.512 119.852 120.300 0.107 0.000 2.384 228 Y HA -0.177 4.341 4.550 -0.053 0.000 0.289 228 Y C 1.083 176.905 175.900 -0.131 0.000 1.152 228 Y CA 0.611 58.657 58.100 -0.090 0.000 1.258 228 Y CB -0.514 37.706 38.460 -0.401 0.000 0.979 228 Y HN 0.089 nan 8.280 nan 0.000 0.549 229 Y N -0.926 119.624 120.300 0.416 0.000 2.467 229 Y HA 0.262 4.780 4.550 -0.054 0.000 0.250 229 Y C 0.763 176.939 175.900 0.460 0.000 1.155 229 Y CA -0.847 57.497 58.100 0.407 0.000 1.249 229 Y CB 0.096 38.705 38.460 0.249 0.000 1.146 229 Y HN -0.224 nan 8.280 nan 0.000 0.524 230 R N 1.269 122.048 120.500 0.464 0.000 2.438 230 R HA 0.493 4.801 4.340 -0.053 0.000 0.287 230 R C 0.328 176.685 176.300 0.095 0.000 1.077 230 R CA -0.268 56.006 56.100 0.291 0.000 1.034 230 R CB 0.683 31.128 30.300 0.242 0.000 0.993 230 R HN 0.168 nan 8.270 nan 0.000 0.459 231 A N 4.895 127.656 122.820 -0.098 0.000 2.406 231 A HA 0.186 4.475 4.320 -0.053 0.000 0.243 231 A C -1.548 175.691 177.584 -0.574 0.000 1.082 231 A CA -1.275 50.381 52.037 -0.635 0.000 0.786 231 A CB 0.023 18.875 19.000 -0.248 0.000 1.029 231 A HN 0.536 nan 8.150 nan 0.000 0.495 232 P HA -0.219 nan 4.420 nan 0.000 0.216 232 P C 1.195 178.370 177.300 -0.207 0.000 1.150 232 P CA 1.769 64.651 63.100 -0.362 0.000 0.843 232 P CB 0.120 31.657 31.700 -0.271 0.000 0.787 233 E N -0.628 119.486 120.200 -0.143 0.000 2.285 233 E HA -0.056 4.263 4.350 -0.053 0.000 0.194 233 E C 1.743 178.293 176.600 -0.084 0.000 0.997 233 E CA 0.997 57.365 56.400 -0.053 0.000 0.845 233 E CB -1.156 28.576 29.700 0.052 0.000 0.782 233 E HN 0.131 nan 8.360 nan 0.000 0.491 234 V N 1.700 121.527 119.914 -0.144 0.000 2.379 234 V HA -0.135 3.954 4.120 -0.053 0.000 0.243 234 V C 2.583 178.471 176.094 -0.344 0.000 1.035 234 V CA 1.070 63.276 62.300 -0.158 0.000 1.035 234 V CB -0.460 31.299 31.823 -0.106 0.000 0.673 234 V HN 0.116 nan 8.190 nan 0.000 0.457 235 I N 0.038 120.299 120.570 -0.514 0.000 2.194 235 I HA -0.268 3.870 4.170 -0.053 0.000 0.246 235 I C 1.917 177.638 176.117 -0.659 0.000 1.093 235 I CA 1.838 62.556 61.300 -0.972 0.000 1.355 235 I CB -0.210 37.464 38.000 -0.543 0.000 1.046 235 I HN 0.253 nan 8.210 nan 0.000 0.413 236 L N 0.117 121.099 121.223 -0.402 0.000 2.640 236 L HA 0.310 4.618 4.340 -0.053 0.000 0.230 236 L C 0.975 177.728 176.870 -0.196 0.000 1.123 236 L CA 0.034 54.690 54.840 -0.308 0.000 0.900 236 L CB -0.036 41.809 42.059 -0.357 0.000 1.146 236 L HN 0.404 nan 8.230 nan 0.000 0.484 237 G N 1.278 109.984 108.800 -0.157 0.000 2.385 237 G HA2 -0.307 3.621 3.960 -0.053 0.000 0.294 237 G HA3 -0.307 3.621 3.960 -0.053 0.000 0.294 237 G C 0.319 175.183 174.900 -0.059 0.000 1.070 237 G CA 0.583 45.637 45.100 -0.076 0.000 1.172 237 G HN 0.376 nan 8.290 nan 0.000 0.516 238 M N 0.151 119.729 119.600 -0.037 0.000 2.292 238 M HA 0.419 4.867 4.480 -0.053 0.000 0.286 238 M C 1.191 177.477 176.300 -0.024 0.000 1.002 238 M CA 1.204 56.470 55.300 -0.056 0.000 1.029 238 M CB 0.581 33.135 32.600 -0.078 0.000 1.537 238 M HN 1.914 nan 8.290 nan 0.000 0.543 239 G N 1.485 110.310 108.800 0.041 0.000 2.731 239 G HA2 -0.240 3.688 3.960 -0.053 0.000 0.686 239 G HA3 -0.240 3.688 3.960 -0.053 0.000 0.686 239 G C -1.282 173.641 174.900 0.038 0.000 1.395 239 G CA -0.190 44.891 45.100 -0.033 0.000 0.870 239 G HN 0.688 nan 8.290 nan 0.000 0.591 240 Y N -1.942 118.346 120.300 -0.019 0.000 2.656 240 Y HA 0.874 5.392 4.550 -0.053 0.000 0.334 240 Y C -0.332 175.560 175.900 -0.014 0.000 1.179 240 Y CA -1.364 56.731 58.100 -0.009 0.000 1.050 240 Y CB 0.928 39.385 38.460 -0.004 0.000 1.308 240 Y HN 0.729 nan 8.280 nan 0.000 0.456 241 K N 0.105 120.612 120.400 0.179 0.000 2.197 241 K HA 0.302 4.591 4.320 -0.053 0.000 0.247 241 K C 0.172 176.845 176.600 0.122 0.000 1.077 241 K CA -0.869 55.477 56.287 0.099 0.000 0.882 241 K CB 1.727 34.238 32.500 0.019 0.000 1.396 241 K HN 0.774 nan 8.250 nan 0.000 0.482 242 E N 1.360 121.533 120.200 -0.045 0.000 2.114 242 E HA -0.257 4.062 4.350 -0.053 0.000 0.199 242 E C 1.197 177.788 176.600 -0.014 0.000 1.008 242 E CA 1.981 58.204 56.400 -0.296 0.000 0.810 242 E CB -0.289 29.232 29.700 -0.297 0.000 0.739 242 E HN 0.504 nan 8.360 nan 0.000 0.456 243 N N 0.823 119.583 118.700 0.101 0.000 2.609 243 N HA -0.095 4.613 4.740 -0.053 0.000 0.190 243 N C 1.487 177.110 175.510 0.189 0.000 1.157 243 N CA 0.505 53.656 53.050 0.169 0.000 0.918 243 N CB -0.191 38.386 38.487 0.149 0.000 0.978 243 N HN 0.151 nan 8.380 nan 0.000 0.448 244 V N 0.700 120.714 119.914 0.167 0.000 2.469 244 V HA -0.205 3.884 4.120 -0.053 0.000 0.251 244 V C 1.092 177.309 176.094 0.205 0.000 1.064 244 V CA 2.061 64.456 62.300 0.157 0.000 1.066 244 V CB -0.396 31.472 31.823 0.074 0.000 0.667 244 V HN 0.199 nan 8.190 nan 0.000 0.461 245 D N -0.499 120.036 120.400 0.226 0.000 2.323 245 D HA 0.032 4.641 4.640 -0.053 0.000 0.209 245 D C 1.994 178.418 176.300 0.207 0.000 0.973 245 D CA 0.490 54.627 54.000 0.228 0.000 0.874 245 D CB 0.109 41.076 40.800 0.278 0.000 0.930 245 D HN 0.391 nan 8.370 nan 0.000 0.521 246 I N 0.446 121.150 120.570 0.223 0.000 2.394 246 I HA -0.184 3.954 4.170 -0.053 0.000 0.251 246 I C 2.260 178.502 176.117 0.208 0.000 1.136 246 I CA 0.606 62.013 61.300 0.179 0.000 1.425 246 I CB -0.643 37.456 38.000 0.165 0.000 1.079 246 I HN 0.271 nan 8.210 nan 0.000 0.425 247 W N 2.017 123.384 121.300 0.110 0.000 2.358 247 W HA -0.190 4.439 4.660 -0.052 0.000 0.303 247 W C 2.385 179.008 176.519 0.173 0.000 1.208 247 W CA 1.546 58.972 57.345 0.134 0.000 1.274 247 W CB -0.258 29.276 29.460 0.123 0.000 1.138 247 W HN 0.062 nan 8.180 nan 0.000 0.515 248 S N 0.907 116.834 115.700 0.378 0.000 2.368 248 S HA -0.168 4.270 4.470 -0.053 0.000 0.224 248 S C 1.869 176.557 174.600 0.146 0.000 1.029 248 S CA 1.625 60.015 58.200 0.315 0.000 0.988 248 S CB -0.715 62.653 63.200 0.281 0.000 0.838 248 S HN 0.115 nan 8.310 nan 0.000 0.462 249 V N 1.895 121.854 119.914 0.076 0.000 2.407 249 V HA -0.136 3.952 4.120 -0.053 0.000 0.248 249 V C 2.613 178.699 176.094 -0.014 0.000 1.055 249 V CA 1.838 64.145 62.300 0.013 0.000 1.049 249 V CB -1.560 30.267 31.823 0.006 0.000 0.662 249 V HN 0.582 nan 8.190 nan 0.000 0.455 250 G N -0.979 107.794 108.800 -0.046 0.000 2.421 250 G HA2 -0.267 3.661 3.960 -0.053 0.000 0.216 250 G HA3 -0.267 3.661 3.960 -0.053 0.000 0.216 250 G C 1.737 176.565 174.900 -0.121 0.000 1.171 250 G CA 1.340 46.364 45.100 -0.126 0.000 0.775 250 G HN 0.537 nan 8.290 nan 0.000 0.543 251 C N 0.308 119.553 119.300 -0.093 0.000 2.429 251 C HA 0.032 4.460 4.460 -0.053 0.000 0.277 251 C C 2.843 177.920 174.990 0.145 0.000 1.262 251 C CA 0.519 59.561 59.018 0.040 0.000 1.733 251 C CB -0.984 26.904 27.740 0.247 0.000 2.010 251 C HN 0.469 nan 8.230 nan 0.000 0.483 252 I N 0.291 120.954 120.570 0.155 0.000 2.202 252 I HA -0.258 3.880 4.170 -0.053 0.000 0.242 252 I C 2.685 178.808 176.117 0.011 0.000 1.091 252 I CA 1.599 62.953 61.300 0.089 0.000 1.368 252 I CB -0.491 37.494 38.000 -0.025 0.000 1.058 252 I HN 0.373 nan 8.210 nan 0.000 0.410 253 M N 0.813 120.396 119.600 -0.029 0.000 2.108 253 M HA -0.177 4.271 4.480 -0.053 0.000 0.261 253 M C 2.183 178.403 176.300 -0.133 0.000 1.066 253 M CA 2.376 57.631 55.300 -0.076 0.000 1.107 253 M CB -0.507 32.038 32.600 -0.092 0.000 1.356 253 M HN 0.288 nan 8.290 nan 0.000 0.406 254 G N -0.375 108.352 108.800 -0.121 0.000 2.418 254 G HA2 -0.260 3.669 3.960 -0.053 0.000 0.217 254 G HA3 -0.260 3.669 3.960 -0.053 0.000 0.217 254 G C 1.286 176.204 174.900 0.030 0.000 1.158 254 G CA 1.015 46.080 45.100 -0.058 0.000 0.771 254 G HN 0.652 nan 8.290 nan 0.000 0.545 255 E N -0.229 119.959 120.200 -0.020 0.000 2.110 255 E HA -0.110 4.208 4.350 -0.053 0.000 0.193 255 E C 2.514 179.028 176.600 -0.144 0.000 0.988 255 E CA 0.800 57.173 56.400 -0.045 0.000 0.804 255 E CB -0.181 29.550 29.700 0.052 0.000 0.745 255 E HN 0.449 nan 8.360 nan 0.000 0.458 256 M N -0.240 119.277 119.600 -0.138 0.000 2.202 256 M HA -0.174 4.274 4.480 -0.053 0.000 0.262 256 M C 2.055 178.095 176.300 -0.434 0.000 1.063 256 M CA 0.995 56.167 55.300 -0.213 0.000 1.097 256 M CB 0.156 32.693 32.600 -0.104 0.000 1.382 256 M HN 0.088 nan 8.290 nan 0.000 0.413 257 V N -0.927 118.772 119.914 -0.358 0.000 2.500 257 V HA -0.106 3.982 4.120 -0.053 0.000 0.243 257 V C 2.190 178.034 176.094 -0.416 0.000 1.039 257 V CA 1.396 63.443 62.300 -0.421 0.000 1.053 257 V CB -0.434 31.188 31.823 -0.336 0.000 0.695 257 V HN 0.401 nan 8.190 nan 0.000 0.463 258 R N -1.632 118.716 120.500 -0.253 0.000 2.223 258 R HA 0.041 4.349 4.340 -0.053 0.000 0.198 258 R C 0.433 176.649 176.300 -0.140 0.000 0.984 258 R CA 0.175 56.180 56.100 -0.159 0.000 1.018 258 R CB 0.231 30.477 30.300 -0.090 0.000 0.945 258 R HN 0.574 nan 8.270 nan 0.000 0.479 259 H N -0.465 118.574 119.070 -0.051 0.000 2.791 259 H HA -0.158 4.367 4.556 -0.052 0.000 0.302 259 H C -0.873 174.419 175.328 -0.058 0.000 1.198 259 H CA 1.143 57.163 56.048 -0.048 0.000 1.145 259 H CB -1.328 28.402 29.762 -0.053 0.000 1.385 259 H HN 0.261 nan 8.280 nan 0.000 0.409 260 K N -0.163 120.229 120.400 -0.013 0.000 2.557 260 K HA 0.393 4.682 4.320 -0.053 0.000 0.261 260 K C -0.119 176.409 176.600 -0.121 0.000 0.932 260 K CA -0.806 55.441 56.287 -0.066 0.000 0.829 260 K CB 2.378 34.815 32.500 -0.104 0.000 1.358 260 K HN -0.043 nan 8.250 nan 0.000 0.430 261 I N 3.854 124.333 120.570 -0.153 0.000 2.618 261 I HA -0.113 4.026 4.170 -0.053 0.000 0.284 261 I C 1.188 177.094 176.117 -0.350 0.000 1.146 261 I CA -0.092 61.066 61.300 -0.237 0.000 1.425 261 I CB 0.506 38.304 38.000 -0.336 0.000 1.383 261 I HN 0.519 nan 8.210 nan 0.000 0.562 262 L N 7.300 128.235 121.223 -0.479 0.000 2.056 262 L HA -0.077 4.231 4.340 -0.053 0.000 0.207 262 L C 0.521 176.865 176.870 -0.876 0.000 1.078 262 L CA 1.810 56.143 54.840 -0.846 0.000 0.749 262 L CB -0.488 40.771 42.059 -1.334 0.000 0.901 262 L HN 0.439 nan 8.230 nan 0.000 0.433 263 F N -0.001 119.858 119.950 -0.152 0.000 2.584 263 F HA 0.382 4.877 4.527 -0.054 0.000 0.328 263 F C -2.146 173.565 175.800 -0.149 0.000 1.407 263 F CA -2.932 55.021 58.000 -0.078 0.000 1.145 263 F CB -0.285 38.770 39.000 0.091 0.000 1.440 263 F HN -0.067 nan 8.300 nan 0.000 0.580 264 P HA 0.593 nan 4.420 nan 0.000 0.275 264 P C 0.035 177.293 177.300 -0.069 0.000 1.266 264 P CA -0.105 62.705 63.100 -0.482 0.000 0.793 264 P CB 2.017 33.443 31.700 -0.457 0.000 1.074 265 G N -0.535 108.295 108.800 0.051 0.000 2.386 265 G HA2 0.073 4.001 3.960 -0.053 0.000 0.302 265 G HA3 0.073 4.001 3.960 -0.053 0.000 0.302 265 G C 0.381 175.401 174.900 0.201 0.000 1.629 265 G CA -0.690 44.500 45.100 0.150 0.000 0.917 265 G HN 0.310 nan 8.290 nan 0.000 0.676 266 R N -0.241 120.334 120.500 0.124 0.000 2.103 266 R HA -0.023 4.285 4.340 -0.053 0.000 0.242 266 R C 1.063 177.404 176.300 0.068 0.000 1.142 266 R CA 2.525 58.681 56.100 0.093 0.000 0.960 266 R CB -0.086 30.251 30.300 0.062 0.000 0.858 266 R HN 0.800 nan 8.270 nan 0.000 0.439 267 D N -4.068 116.378 120.400 0.076 0.000 2.921 267 D HA -0.020 4.589 4.640 -0.053 0.000 0.329 267 D C 0.234 176.614 176.300 0.134 0.000 1.293 267 D CA -0.682 53.320 54.000 0.004 0.000 0.964 267 D CB -0.374 40.388 40.800 -0.064 0.000 1.435 267 D HN -0.232 nan 8.370 nan 0.000 0.548 268 Y N 0.051 120.420 120.300 0.116 0.000 2.403 268 Y HA -0.027 4.492 4.550 -0.053 0.000 0.291 268 Y C 2.124 178.153 175.900 0.215 0.000 1.143 268 Y CA 0.312 58.502 58.100 0.151 0.000 1.257 268 Y CB -0.557 37.957 38.460 0.090 0.000 0.984 268 Y HN 0.265 nan 8.280 nan 0.000 0.550 269 I N 0.115 120.876 120.570 0.318 0.000 2.076 269 I HA -0.295 3.844 4.170 -0.053 0.000 0.237 269 I C 2.030 178.348 176.117 0.334 0.000 1.059 269 I CA 1.507 63.003 61.300 0.326 0.000 1.317 269 I CB -1.339 36.788 38.000 0.211 0.000 1.037 269 I HN 0.122 nan 8.210 nan 0.000 0.398 270 D N 0.379 120.922 120.400 0.238 0.000 2.133 270 D HA -0.262 4.346 4.640 -0.053 0.000 0.192 270 D C 2.214 178.641 176.300 0.210 0.000 1.001 270 D CA 1.431 55.545 54.000 0.189 0.000 0.844 270 D CB -0.297 40.593 40.800 0.149 0.000 0.944 270 D HN 0.425 nan 8.370 nan 0.000 0.447 271 Q N -0.906 119.064 119.800 0.283 0.000 2.084 271 Q HA -0.153 4.155 4.340 -0.053 0.000 0.202 271 Q C 2.136 178.301 176.000 0.275 0.000 0.978 271 Q CA 1.079 57.066 55.803 0.307 0.000 0.844 271 Q CB -0.211 28.779 28.738 0.420 0.000 0.898 271 Q HN 0.517 nan 8.270 nan 0.000 0.426 272 W N 1.035 122.418 121.300 0.138 0.000 2.381 272 W HA -0.185 4.443 4.660 -0.053 0.000 0.301 272 W C 1.311 177.857 176.519 0.044 0.000 1.205 272 W CA 1.216 58.602 57.345 0.069 0.000 1.285 272 W CB -0.217 29.321 29.460 0.131 0.000 1.133 272 W HN 0.267 nan 8.180 nan 0.000 0.521 273 N N 0.949 119.682 118.700 0.053 0.000 2.094 273 N HA -0.204 4.504 4.740 -0.053 0.000 0.191 273 N C 1.614 176.994 175.510 -0.217 0.000 1.023 273 N CA 1.627 54.631 53.050 -0.076 0.000 0.857 273 N CB -0.687 37.835 38.487 0.058 0.000 1.013 273 N HN 0.136 nan 8.380 nan 0.000 0.426 274 K N 0.724 121.070 120.400 -0.090 0.000 2.097 274 K HA 0.019 4.307 4.320 -0.053 0.000 0.205 274 K C 2.086 178.673 176.600 -0.021 0.000 1.050 274 K CA 0.377 56.642 56.287 -0.035 0.000 0.938 274 K CB -0.453 32.115 32.500 0.113 0.000 0.718 274 K HN 0.047 nan 8.250 nan 0.000 0.442 275 V N 2.653 122.452 119.914 -0.192 0.000 2.295 275 V HA -0.240 3.848 4.120 -0.053 0.000 0.246 275 V C 2.376 178.196 176.094 -0.456 0.000 1.049 275 V CA 1.901 63.943 62.300 -0.431 0.000 1.024 275 V CB -0.620 30.803 31.823 -0.668 0.000 0.648 275 V HN 0.332 nan 8.190 nan 0.000 0.447 276 I N 0.307 120.475 120.570 -0.670 0.000 2.439 276 I HA -0.154 3.985 4.170 -0.053 0.000 0.251 276 I C 2.323 178.188 176.117 -0.421 0.000 1.139 276 I CA 1.982 62.958 61.300 -0.540 0.000 1.438 276 I CB -0.692 36.998 38.000 -0.518 0.000 1.085 276 I HN 0.530 nan 8.210 nan 0.000 0.427 277 E N 1.091 120.898 120.200 -0.654 0.000 2.435 277 E HA -0.127 4.192 4.350 -0.053 0.000 0.195 277 E C 1.766 178.117 176.600 -0.415 0.000 1.029 277 E CA 0.394 56.247 56.400 -0.911 0.000 0.865 277 E CB -0.059 28.893 29.700 -1.248 0.000 0.833 277 E HN 0.691 nan 8.360 nan 0.000 0.510 278 Q N 0.243 119.880 119.800 -0.271 0.000 2.387 278 Q HA 0.214 4.522 4.340 -0.053 0.000 0.208 278 Q C 2.049 177.938 176.000 -0.186 0.000 0.935 278 Q CA 0.375 56.058 55.803 -0.200 0.000 0.891 278 Q CB 0.453 29.114 28.738 -0.129 0.000 1.007 278 Q HN 0.274 nan 8.270 nan 0.000 0.548 279 L N 0.088 121.229 121.223 -0.136 0.000 2.567 279 L HA 0.258 4.566 4.340 -0.053 0.000 0.225 279 L C 0.660 177.478 176.870 -0.086 0.000 1.119 279 L CA 0.161 54.937 54.840 -0.106 0.000 0.871 279 L CB -0.158 41.890 42.059 -0.018 0.000 1.036 279 L HN 0.272 nan 8.230 nan 0.000 0.459 280 G N 0.484 109.224 108.800 -0.101 0.000 2.755 280 G HA2 -0.219 3.710 3.960 -0.053 0.000 0.686 280 G HA3 -0.219 3.710 3.960 -0.053 0.000 0.686 280 G C -0.119 174.752 174.900 -0.049 0.000 1.427 280 G CA -0.639 44.444 45.100 -0.029 0.000 0.873 280 G HN 0.028 nan 8.290 nan 0.000 0.580 281 T N 4.270 118.837 114.554 0.021 0.000 2.908 281 T HA 0.391 4.709 4.350 -0.053 0.000 0.301 281 T C -1.138 173.576 174.700 0.024 0.000 1.019 281 T CA 0.550 62.667 62.100 0.027 0.000 1.152 281 T CB 0.685 69.591 68.868 0.064 0.000 0.966 281 T HN 0.696 nan 8.240 nan 0.000 0.540 282 P HA 0.127 nan 4.420 nan 0.000 0.269 282 P C 0.369 177.726 177.300 0.094 0.000 1.209 282 P CA -0.570 62.543 63.100 0.023 0.000 0.776 282 P CB 0.183 31.878 31.700 -0.007 0.000 0.876 283 C N 1.598 120.946 119.300 0.080 0.000 2.580 283 C HA 0.273 4.701 4.460 -0.053 0.000 0.371 283 C C -0.688 174.380 174.990 0.131 0.000 1.308 283 C CA -1.482 57.591 59.018 0.091 0.000 2.428 283 C CB -0.772 27.009 27.740 0.068 0.000 2.529 283 C HN 0.419 nan 8.230 nan 0.000 0.657 284 P HA -0.270 nan 4.420 nan 0.000 0.225 284 P C 1.190 178.552 177.300 0.104 0.000 1.154 284 P CA 2.773 65.928 63.100 0.091 0.000 0.933 284 P CB -0.125 31.611 31.700 0.061 0.000 0.790 285 E N -1.943 118.325 120.200 0.112 0.000 2.502 285 E HA -0.057 4.261 4.350 -0.053 0.000 0.194 285 E C 1.567 178.251 176.600 0.140 0.000 1.062 285 E CA 0.095 56.553 56.400 0.097 0.000 0.867 285 E CB -1.106 28.640 29.700 0.076 0.000 0.888 285 E HN 0.247 nan 8.360 nan 0.000 0.510 286 F N 1.180 121.150 119.950 0.032 0.000 2.219 286 F HA 0.062 4.558 4.527 -0.052 0.000 0.294 286 F C 1.740 177.550 175.800 0.016 0.000 1.086 286 F CA 0.914 58.932 58.000 0.031 0.000 1.330 286 F CB 0.007 39.040 39.000 0.054 0.000 1.047 286 F HN -0.045 nan 8.300 nan 0.000 0.495 287 M N 0.888 120.493 119.600 0.009 0.000 2.143 287 M HA -0.261 4.187 4.480 -0.053 0.000 0.258 287 M C 2.110 178.317 176.300 -0.156 0.000 1.071 287 M CA 1.657 56.895 55.300 -0.102 0.000 1.088 287 M CB -1.737 30.874 32.600 0.018 0.000 1.360 287 M HN 0.231 nan 8.290 nan 0.000 0.404 288 K N 0.925 121.268 120.400 -0.095 0.000 2.515 288 K HA -0.109 4.179 4.320 -0.053 0.000 0.196 288 K C 0.876 177.407 176.600 -0.115 0.000 1.038 288 K CA 0.926 57.166 56.287 -0.079 0.000 0.967 288 K CB 0.123 32.603 32.500 -0.033 0.000 0.780 288 K HN 0.331 nan 8.250 nan 0.000 0.483 289 K N 0.725 121.009 120.400 -0.194 0.000 2.440 289 K HA 0.201 4.489 4.320 -0.053 0.000 0.206 289 K C -0.576 175.872 176.600 -0.253 0.000 1.025 289 K CA -0.184 55.985 56.287 -0.197 0.000 1.135 289 K CB 0.573 32.960 32.500 -0.188 0.000 0.856 289 K HN 0.079 nan 8.250 nan 0.000 0.502 290 L N 1.883 122.949 121.223 -0.261 0.000 2.272 290 L HA 0.233 4.541 4.340 -0.053 0.000 0.289 290 L C 0.534 177.318 176.870 -0.143 0.000 1.032 290 L CA -0.610 54.087 54.840 -0.238 0.000 0.810 290 L CB 1.257 43.157 42.059 -0.266 0.000 1.205 290 L HN 0.173 nan 8.230 nan 0.000 0.422 291 Q N 3.972 123.700 119.800 -0.120 0.000 2.394 291 Q HA -0.061 4.247 4.340 -0.053 0.000 0.303 291 Q C -1.450 174.510 176.000 -0.067 0.000 1.117 291 Q CA -0.874 54.880 55.803 -0.083 0.000 0.966 291 Q CB 1.014 29.708 28.738 -0.073 0.000 1.275 291 Q HN 0.355 nan 8.270 nan 0.000 0.429 292 P HA -0.135 nan 4.420 nan 0.000 0.216 292 P C 0.792 178.076 177.300 -0.027 0.000 1.150 292 P CA 1.459 64.536 63.100 -0.038 0.000 0.837 292 P CB 0.221 31.904 31.700 -0.029 0.000 0.786 293 T N -1.220 113.317 114.554 -0.027 0.000 2.896 293 T HA -0.027 4.291 4.350 -0.053 0.000 0.263 293 T C 1.769 176.472 174.700 0.006 0.000 1.050 293 T CA 0.829 62.921 62.100 -0.013 0.000 1.140 293 T CB -0.693 68.160 68.868 -0.024 0.000 0.877 293 T HN -0.114 nan 8.240 nan 0.000 0.457 294 V N 1.528 121.432 119.914 -0.016 0.000 2.453 294 V HA -0.075 4.014 4.120 -0.053 0.000 0.247 294 V C 2.582 178.686 176.094 0.016 0.000 1.048 294 V CA 1.347 63.654 62.300 0.011 0.000 1.049 294 V CB -0.582 31.201 31.823 -0.067 0.000 0.672 294 V HN 0.336 nan 8.190 nan 0.000 0.457 295 R N 0.652 121.132 120.500 -0.034 0.000 2.073 295 R HA -0.240 4.068 4.340 -0.053 0.000 0.234 295 R C 2.233 178.528 176.300 -0.009 0.000 1.134 295 R CA 2.277 58.350 56.100 -0.045 0.000 0.952 295 R CB -0.457 29.810 30.300 -0.054 0.000 0.850 295 R HN 0.657 nan 8.270 nan 0.000 0.433 296 N N -0.566 118.145 118.700 0.018 0.000 2.061 296 N HA -0.274 4.435 4.740 -0.053 0.000 0.193 296 N C 1.850 177.401 175.510 0.069 0.000 1.030 296 N CA 1.833 54.905 53.050 0.038 0.000 0.856 296 N CB -0.309 38.203 38.487 0.042 0.000 1.023 296 N HN 0.355 nan 8.380 nan 0.000 0.424 297 Y N 0.132 120.416 120.300 -0.026 0.000 2.220 297 Y HA -0.017 4.501 4.550 -0.053 0.000 0.291 297 Y C 1.966 177.877 175.900 0.019 0.000 1.129 297 Y CA 1.111 59.204 58.100 -0.012 0.000 1.161 297 Y CB -0.608 37.828 38.460 -0.040 0.000 0.997 297 Y HN -0.068 nan 8.280 nan 0.000 0.522 298 V N 1.366 121.027 119.914 -0.421 0.000 2.407 298 V HA -0.262 3.827 4.120 -0.053 0.000 0.248 298 V C 2.130 178.175 176.094 -0.082 0.000 1.055 298 V CA 2.329 64.408 62.300 -0.367 0.000 1.049 298 V CB -0.585 31.103 31.823 -0.225 0.000 0.662 298 V HN 0.470 nan 8.190 nan 0.000 0.455 299 E N -0.049 120.126 120.200 -0.041 0.000 2.347 299 E HA -0.105 4.214 4.350 -0.053 0.000 0.196 299 E C 1.380 177.978 176.600 -0.003 0.000 1.008 299 E CA 0.543 56.944 56.400 0.003 0.000 0.852 299 E CB -0.067 29.638 29.700 0.009 0.000 0.783 299 E HN 0.595 nan 8.360 nan 0.000 0.505 300 N N 0.630 119.319 118.700 -0.017 0.000 2.236 300 N HA 0.027 4.735 4.740 -0.053 0.000 0.196 300 N C -0.084 175.428 175.510 0.004 0.000 1.114 300 N CA 0.059 53.110 53.050 0.003 0.000 0.859 300 N CB 0.543 39.049 38.487 0.032 0.000 0.982 300 N HN -0.035 nan 8.380 nan 0.000 0.493 301 R N 1.787 122.278 120.500 -0.014 0.000 2.643 301 R HA 0.237 4.545 4.340 -0.053 0.000 0.270 301 R C -2.130 174.158 176.300 -0.020 0.000 1.061 301 R CA -1.843 54.273 56.100 0.026 0.000 1.107 301 R CB -1.208 29.145 30.300 0.089 0.000 0.999 301 R HN 0.026 nan 8.270 nan 0.000 0.460 302 P HA 0.019 nan 4.420 nan 0.000 0.263 302 P C -0.206 176.839 177.300 -0.426 0.000 1.195 302 P CA 0.295 63.265 63.100 -0.217 0.000 0.762 302 P CB 0.395 31.951 31.700 -0.241 0.000 0.799 303 K N 2.894 123.083 120.400 -0.351 0.000 2.355 303 K HA 0.168 4.457 4.320 -0.053 0.000 0.270 303 K C -0.369 175.881 176.600 -0.584 0.000 1.003 303 K CA 0.355 56.454 56.287 -0.314 0.000 0.957 303 K CB 0.225 32.637 32.500 -0.147 0.000 0.939 303 K HN 0.442 nan 8.250 nan 0.000 0.482 304 Y N -0.968 119.306 120.300 -0.045 0.000 2.462 304 Y HA 0.243 4.762 4.550 -0.053 0.000 0.346 304 Y C 0.846 176.716 175.900 -0.049 0.000 0.976 304 Y CA -0.714 57.353 58.100 -0.054 0.000 1.044 304 Y CB 1.844 40.255 38.460 -0.082 0.000 1.230 304 Y HN 0.682 nan 8.280 nan 0.000 0.455 305 A N 2.383 125.267 122.820 0.105 0.000 1.930 305 A HA 0.372 4.661 4.320 -0.053 0.000 0.217 305 A C 1.270 178.876 177.584 0.037 0.000 1.175 305 A CA 1.354 53.421 52.037 0.050 0.000 0.627 305 A CB -1.055 17.964 19.000 0.031 0.000 0.815 305 A HN 1.612 nan 8.150 nan 0.000 0.443 306 G N -2.199 106.620 108.800 0.032 0.000 2.712 306 G HA2 -0.008 3.920 3.960 -0.053 0.000 0.686 306 G HA3 -0.008 3.920 3.960 -0.053 0.000 0.686 306 G C -0.609 174.257 174.900 -0.057 0.000 1.321 306 G CA -0.310 44.770 45.100 -0.034 0.000 0.813 306 G HN 0.733 nan 8.290 nan 0.000 0.599 307 L N 0.714 121.864 121.223 -0.122 0.000 2.334 307 L HA 0.718 5.026 4.340 -0.053 0.000 0.272 307 L C 1.517 178.295 176.870 -0.154 0.000 1.020 307 L CA -0.485 54.274 54.840 -0.135 0.000 0.812 307 L CB 1.859 43.806 42.059 -0.187 0.000 1.264 307 L HN 1.033 nan 8.230 nan 0.000 0.439 308 T N -2.575 111.931 114.554 -0.081 0.000 2.899 308 T HA 0.180 4.498 4.350 -0.053 0.000 0.295 308 T C 1.010 175.674 174.700 -0.059 0.000 1.033 308 T CA -0.136 61.962 62.100 -0.002 0.000 1.084 308 T CB 0.506 69.407 68.868 0.055 0.000 0.979 308 T HN 0.316 nan 8.240 nan 0.000 0.532 309 F N 1.981 121.972 119.950 0.067 0.000 2.161 309 F HA 0.118 4.617 4.527 -0.047 0.000 0.300 309 F C -0.520 175.369 175.800 0.149 0.000 1.089 309 F CA 0.813 58.898 58.000 0.142 0.000 1.282 309 F CB -1.791 37.303 39.000 0.155 0.000 1.010 309 F HN 0.501 nan 8.300 nan 0.000 0.485 310 P HA -0.188 nan 4.420 nan 0.000 0.216 310 P C 1.156 178.512 177.300 0.092 0.000 1.150 310 P CA 1.846 65.040 63.100 0.156 0.000 0.837 310 P CB -0.075 31.684 31.700 0.099 0.000 0.786 311 K N -1.390 119.021 120.400 0.018 0.000 2.228 311 K HA 0.000 4.289 4.320 -0.053 0.000 0.202 311 K C 1.812 178.329 176.600 -0.138 0.000 1.051 311 K CA 0.620 56.879 56.287 -0.046 0.000 0.960 311 K CB -0.571 31.893 32.500 -0.061 0.000 0.743 311 K HN 0.053 nan 8.250 nan 0.000 0.458 312 L N 0.030 121.123 121.223 -0.216 0.000 2.056 312 L HA -0.058 4.250 4.340 -0.053 0.000 0.207 312 L C 0.446 176.875 176.870 -0.736 0.000 1.078 312 L CA 1.694 56.223 54.840 -0.519 0.000 0.749 312 L CB -0.180 41.486 42.059 -0.657 0.000 0.901 312 L HN -0.001 nan 8.230 nan 0.000 0.433 313 F N -0.639 119.324 119.950 0.022 0.000 2.769 313 F HA 0.371 4.868 4.527 -0.050 0.000 0.358 313 F C -2.150 173.767 175.800 0.195 0.000 1.285 313 F CA -2.365 55.695 58.000 0.100 0.000 1.199 313 F CB 0.242 39.367 39.000 0.208 0.000 1.558 313 F HN -0.133 nan 8.300 nan 0.000 0.583 314 P HA 0.017 nan 4.420 nan 0.000 0.268 314 P C 0.410 177.893 177.300 0.306 0.000 1.208 314 P CA 0.223 63.433 63.100 0.184 0.000 0.777 314 P CB 0.930 32.679 31.700 0.081 0.000 0.875 315 D N 0.321 120.868 120.400 0.245 0.000 2.265 315 D HA -0.151 4.458 4.640 -0.053 0.000 0.208 315 D C 1.708 178.186 176.300 0.296 0.000 0.977 315 D CA 1.509 55.682 54.000 0.289 0.000 0.871 315 D CB -0.827 40.051 40.800 0.130 0.000 0.925 315 D HN 0.398 nan 8.370 nan 0.000 0.485 316 S N 0.216 116.023 115.700 0.179 0.000 2.465 316 S HA -0.116 4.322 4.470 -0.053 0.000 0.241 316 S C 1.852 176.502 174.600 0.083 0.000 1.000 316 S CA 0.503 58.771 58.200 0.113 0.000 0.964 316 S CB -0.572 62.666 63.200 0.064 0.000 0.763 316 S HN 0.308 nan 8.310 nan 0.000 0.512 317 L N -0.629 120.630 121.223 0.060 0.000 2.558 317 L HA 0.383 4.692 4.340 -0.053 0.000 0.225 317 L C -0.092 176.580 176.870 -0.331 0.000 1.128 317 L CA -0.002 54.741 54.840 -0.162 0.000 0.868 317 L CB -0.130 41.746 42.059 -0.305 0.000 1.006 317 L HN 0.247 nan 8.230 nan 0.000 0.454 318 F N -0.309 119.679 119.950 0.064 0.000 2.575 318 F HA 0.491 4.990 4.527 -0.046 0.000 0.330 318 F C -1.921 173.927 175.800 0.080 0.000 1.056 318 F CA -2.715 55.330 58.000 0.075 0.000 0.964 318 F CB 0.376 39.452 39.000 0.126 0.000 1.258 318 F HN -0.271 nan 8.300 nan 0.000 0.484 319 P HA 0.246 nan 4.420 nan 0.000 0.271 319 P C -0.773 176.650 177.300 0.206 0.000 1.216 319 P CA -0.187 63.039 63.100 0.210 0.000 0.776 319 P CB 1.225 33.042 31.700 0.196 0.000 0.881 320 A N 1.931 124.835 122.820 0.141 0.000 2.610 320 A HA 0.129 4.418 4.320 -0.053 0.000 0.290 320 A C 1.059 178.693 177.584 0.083 0.000 1.001 320 A CA -0.302 51.797 52.037 0.104 0.000 1.004 320 A CB -0.281 18.770 19.000 0.087 0.000 1.220 320 A HN 0.548 nan 8.150 nan 0.000 0.507 321 D N 0.264 120.720 120.400 0.093 0.000 2.323 321 D HA -0.012 4.596 4.640 -0.053 0.000 0.209 321 D C 0.712 177.055 176.300 0.071 0.000 0.973 321 D CA 1.197 55.242 54.000 0.075 0.000 0.874 321 D CB 0.041 40.886 40.800 0.075 0.000 0.930 321 D HN 0.413 nan 8.370 nan 0.000 0.521 322 S N -1.089 114.662 115.700 0.086 0.000 2.627 322 S HA 0.318 4.756 4.470 -0.053 0.000 0.283 322 S C 0.662 175.306 174.600 0.074 0.000 1.127 322 S CA -0.792 57.457 58.200 0.082 0.000 0.863 322 S CB 2.707 65.973 63.200 0.109 0.000 1.121 322 S HN -0.200 nan 8.310 nan 0.000 0.479 323 E N 0.849 121.086 120.200 0.062 0.000 2.110 323 E HA -0.197 4.122 4.350 -0.053 0.000 0.193 323 E C 1.622 178.246 176.600 0.039 0.000 0.988 323 E CA 1.858 58.281 56.400 0.038 0.000 0.804 323 E CB -0.584 29.134 29.700 0.031 0.000 0.745 323 E HN 0.919 nan 8.360 nan 0.000 0.458 324 H N 1.438 120.506 119.070 -0.002 0.000 2.352 324 H HA -0.067 4.457 4.556 -0.054 0.000 0.299 324 H C 1.787 177.107 175.328 -0.013 0.000 1.097 324 H CA 2.008 58.049 56.048 -0.011 0.000 1.311 324 H CB 0.126 29.888 29.762 0.001 0.000 1.377 324 H HN 0.014 nan 8.280 nan 0.000 0.504 325 N N 0.247 118.965 118.700 0.031 0.000 2.270 325 N HA -0.087 4.621 4.740 -0.053 0.000 0.181 325 N C 1.683 177.154 175.510 -0.065 0.000 1.016 325 N CA 0.845 53.906 53.050 0.018 0.000 0.870 325 N CB -0.073 38.541 38.487 0.211 0.000 0.979 325 N HN 0.421 nan 8.380 nan 0.000 0.431 326 K N 0.595 120.968 120.400 -0.044 0.000 2.032 326 K HA -0.119 4.170 4.320 -0.053 0.000 0.209 326 K C 1.895 178.405 176.600 -0.149 0.000 1.048 326 K CA 0.842 57.087 56.287 -0.071 0.000 0.927 326 K CB -0.205 32.274 32.500 -0.036 0.000 0.712 326 K HN 0.007 nan 8.250 nan 0.000 0.441 327 L N 1.589 122.709 121.223 -0.172 0.000 2.027 327 L HA -0.158 4.150 4.340 -0.053 0.000 0.206 327 L C 1.780 178.494 176.870 -0.260 0.000 1.074 327 L CA 1.835 56.560 54.840 -0.192 0.000 0.745 327 L CB -0.245 41.710 42.059 -0.173 0.000 0.898 327 L HN -0.010 nan 8.230 nan 0.000 0.433 328 K N -0.220 119.938 120.400 -0.403 0.000 2.147 328 K HA -0.041 4.247 4.320 -0.053 0.000 0.205 328 K C 2.069 178.370 176.600 -0.499 0.000 1.049 328 K CA 1.239 57.237 56.287 -0.482 0.000 0.936 328 K CB -0.624 31.349 32.500 -0.877 0.000 0.722 328 K HN 0.462 nan 8.250 nan 0.000 0.446 329 A N 1.716 124.255 122.820 -0.469 0.000 1.877 329 A HA -0.184 4.104 4.320 -0.053 0.000 0.216 329 A C 2.365 179.595 177.584 -0.589 0.000 1.186 329 A CA 2.470 54.139 52.037 -0.612 0.000 0.620 329 A CB -0.682 17.983 19.000 -0.560 0.000 0.822 329 A HN 0.445 nan 8.150 nan 0.000 0.443 330 S N -0.608 114.878 115.700 -0.356 0.000 2.423 330 S HA -0.199 4.239 4.470 -0.053 0.000 0.231 330 S C 1.905 176.387 174.600 -0.197 0.000 1.014 330 S CA 1.324 59.376 58.200 -0.247 0.000 0.965 330 S CB -0.451 62.655 63.200 -0.157 0.000 0.785 330 S HN 0.685 nan 8.310 nan 0.000 0.495 331 Q N 1.152 120.848 119.800 -0.173 0.000 2.083 331 Q HA 0.152 4.460 4.340 -0.053 0.000 0.198 331 Q C 2.662 178.553 176.000 -0.182 0.000 0.969 331 Q CA 1.179 56.960 55.803 -0.038 0.000 0.838 331 Q CB -0.546 28.248 28.738 0.093 0.000 0.900 331 Q HN 0.732 nan 8.270 nan 0.000 0.436 332 A N 1.562 124.073 122.820 -0.515 0.000 1.892 332 A HA -0.257 4.031 4.320 -0.053 0.000 0.218 332 A C 2.060 179.371 177.584 -0.456 0.000 1.188 332 A CA 1.740 53.306 52.037 -0.785 0.000 0.631 332 A CB -0.557 18.068 19.000 -0.626 0.000 0.822 332 A HN 0.217 nan 8.150 nan 0.000 0.447 333 R N -0.700 119.591 120.500 -0.348 0.000 2.092 333 R HA -0.159 4.150 4.340 -0.053 0.000 0.231 333 R C 1.846 177.988 176.300 -0.264 0.000 1.119 333 R CA 1.670 57.628 56.100 -0.237 0.000 0.970 333 R CB -0.362 29.857 30.300 -0.134 0.000 0.864 333 R HN 0.611 nan 8.270 nan 0.000 0.440 334 D N -0.061 120.212 120.400 -0.211 0.000 2.144 334 D HA -0.183 4.426 4.640 -0.053 0.000 0.199 334 D C 1.763 177.903 176.300 -0.266 0.000 0.984 334 D CA 0.750 54.656 54.000 -0.156 0.000 0.834 334 D CB 0.103 40.923 40.800 0.035 0.000 0.955 334 D HN 0.138 nan 8.370 nan 0.000 0.465 335 L N 0.127 121.092 121.223 -0.430 0.000 2.044 335 L HA 0.054 4.362 4.340 -0.053 0.000 0.205 335 L C 2.071 178.690 176.870 -0.418 0.000 1.075 335 L CA 1.318 55.799 54.840 -0.597 0.000 0.747 335 L CB -0.776 40.870 42.059 -0.688 0.000 0.903 335 L HN 0.181 nan 8.230 nan 0.000 0.435 336 L N -0.423 120.551 121.223 -0.415 0.000 2.021 336 L HA -0.304 4.004 4.340 -0.053 0.000 0.215 336 L C 2.702 179.260 176.870 -0.521 0.000 1.074 336 L CA 1.908 56.519 54.840 -0.382 0.000 0.760 336 L CB -0.915 40.882 42.059 -0.437 0.000 0.889 336 L HN 0.552 nan 8.230 nan 0.000 0.433 337 S N -0.700 114.418 115.700 -0.970 0.000 2.442 337 S HA -0.192 4.246 4.470 -0.053 0.000 0.236 337 S C 1.811 176.046 174.600 -0.609 0.000 1.007 337 S CA 1.083 58.340 58.200 -1.572 0.000 0.965 337 S CB -0.195 62.256 63.200 -1.249 0.000 0.773 337 S HN 0.427 nan 8.310 nan 0.000 0.504 338 K N -0.398 119.784 120.400 -0.363 0.000 2.361 338 K HA 0.351 4.639 4.320 -0.053 0.000 0.194 338 K C 1.749 178.301 176.600 -0.080 0.000 1.032 338 K CA 0.385 56.574 56.287 -0.163 0.000 1.048 338 K CB 0.025 32.451 32.500 -0.124 0.000 0.842 338 K HN 0.435 nan 8.250 nan 0.000 0.526 339 M N -0.011 119.524 119.600 -0.108 0.000 2.657 339 M HA 0.118 4.566 4.480 -0.053 0.000 0.262 339 M C 0.433 176.746 176.300 0.022 0.000 1.213 339 M CA 0.486 55.770 55.300 -0.027 0.000 1.182 339 M CB 0.568 33.120 32.600 -0.080 0.000 1.303 339 M HN -0.056 nan 8.290 nan 0.000 0.501 340 L N 2.080 123.297 121.223 -0.010 0.000 2.536 340 L HA 0.235 4.543 4.340 -0.053 0.000 0.242 340 L C -0.940 176.101 176.870 0.285 0.000 1.280 340 L CA -0.535 54.301 54.840 -0.007 0.000 1.221 340 L CB -0.376 41.749 42.059 0.111 0.000 1.449 340 L HN -0.062 nan 8.230 nan 0.000 0.405 341 V N 1.457 121.579 119.914 0.348 0.000 2.409 341 V HA 0.237 4.326 4.120 -0.053 0.000 0.291 341 V C 1.215 177.500 176.094 0.319 0.000 1.020 341 V CA -0.418 62.053 62.300 0.286 0.000 0.848 341 V CB 2.226 34.149 31.823 0.166 0.000 0.990 341 V HN 0.437 nan 8.190 nan 0.000 0.430 342 I N 1.521 122.175 120.570 0.139 0.000 2.179 342 I HA -0.082 4.056 4.170 -0.053 0.000 0.242 342 I C 1.207 177.134 176.117 -0.316 0.000 1.088 342 I CA 1.276 62.494 61.300 -0.135 0.000 1.357 342 I CB 0.139 37.947 38.000 -0.320 0.000 1.051 342 I HN 0.701 nan 8.210 nan 0.000 0.409 343 D N 1.827 122.038 120.400 -0.314 0.000 2.339 343 D HA 0.032 4.640 4.640 -0.053 0.000 0.256 343 D C -1.578 174.780 176.300 0.097 0.000 1.214 343 D CA -2.321 51.594 54.000 -0.142 0.000 0.877 343 D CB 1.159 41.962 40.800 0.006 0.000 1.111 343 D HN 0.027 nan 8.370 nan 0.000 0.478 344 P HA -0.079 nan 4.420 nan 0.000 0.226 344 P C 0.835 178.217 177.300 0.137 0.000 1.153 344 P CA 0.549 63.745 63.100 0.160 0.000 0.777 344 P CB 0.195 31.994 31.700 0.164 0.000 0.794 345 A N 0.592 123.498 122.820 0.144 0.000 2.014 345 A HA -0.088 4.200 4.320 -0.053 0.000 0.218 345 A C 2.115 179.755 177.584 0.094 0.000 1.163 345 A CA 1.165 53.268 52.037 0.110 0.000 0.652 345 A CB -0.620 18.447 19.000 0.111 0.000 0.808 345 A HN 0.149 nan 8.150 nan 0.000 0.449 346 K N -0.972 119.487 120.400 0.097 0.000 2.354 346 K HA 0.099 4.387 4.320 -0.053 0.000 0.194 346 K C 0.878 177.526 176.600 0.081 0.000 1.038 346 K CA -0.301 56.034 56.287 0.080 0.000 1.052 346 K CB 0.364 32.907 32.500 0.072 0.000 0.861 346 K HN 0.350 nan 8.250 nan 0.000 0.535 347 R N 1.968 122.529 120.500 0.102 0.000 2.594 347 R HA 0.160 4.469 4.340 -0.053 0.000 0.272 347 R C -0.043 176.314 176.300 0.095 0.000 1.074 347 R CA -0.131 56.036 56.100 0.113 0.000 1.105 347 R CB 0.410 30.809 30.300 0.165 0.000 1.008 347 R HN 0.030 nan 8.270 nan 0.000 0.472 348 I N 2.640 123.257 120.570 0.078 0.000 2.754 348 I HA -0.057 4.081 4.170 -0.053 0.000 0.285 348 I C 0.416 176.587 176.117 0.089 0.000 1.166 348 I CA 0.439 61.781 61.300 0.069 0.000 1.417 348 I CB 0.917 38.943 38.000 0.044 0.000 1.382 348 I HN 0.829 nan 8.210 nan 0.000 0.588 349 S N 5.125 120.877 115.700 0.086 0.000 2.645 349 S HA 0.198 4.636 4.470 -0.053 0.000 0.266 349 S C 0.944 175.607 174.600 0.104 0.000 1.258 349 S CA -0.766 57.495 58.200 0.101 0.000 0.990 349 S CB 1.684 64.938 63.200 0.089 0.000 0.967 349 S HN 0.506 nan 8.310 nan 0.000 0.556 350 V N 1.262 121.252 119.914 0.127 0.000 2.358 350 V HA -0.110 3.978 4.120 -0.053 0.000 0.246 350 V C 2.151 178.300 176.094 0.091 0.000 1.047 350 V CA 2.083 64.448 62.300 0.108 0.000 1.035 350 V CB -0.988 30.901 31.823 0.111 0.000 0.658 350 V HN 0.837 nan 8.190 nan 0.000 0.452 351 D N 0.172 120.626 120.400 0.091 0.000 2.117 351 D HA -0.160 4.448 4.640 -0.053 0.000 0.197 351 D C 1.876 178.202 176.300 0.044 0.000 0.987 351 D CA 1.479 55.520 54.000 0.069 0.000 0.829 351 D CB -0.314 40.526 40.800 0.066 0.000 0.961 351 D HN 0.414 nan 8.370 nan 0.000 0.460 352 D N 0.372 120.805 120.400 0.056 0.000 2.144 352 D HA -0.042 4.566 4.640 -0.053 0.000 0.200 352 D C 2.015 178.365 176.300 0.085 0.000 0.978 352 D CA 1.193 55.226 54.000 0.055 0.000 0.833 352 D CB -0.308 40.528 40.800 0.060 0.000 0.961 352 D HN 0.126 nan 8.370 nan 0.000 0.470 353 A N 0.366 123.240 122.820 0.089 0.000 1.933 353 A HA -0.106 4.183 4.320 -0.053 0.000 0.218 353 A C 2.166 179.837 177.584 0.145 0.000 1.175 353 A CA 0.893 52.993 52.037 0.105 0.000 0.628 353 A CB -0.689 18.354 19.000 0.071 0.000 0.814 353 A HN 0.243 nan 8.150 nan 0.000 0.444 354 L N -0.639 120.657 121.223 0.120 0.000 2.478 354 L HA -0.079 4.230 4.340 -0.053 0.000 0.223 354 L C 2.170 179.050 176.870 0.017 0.000 1.140 354 L CA 0.385 55.323 54.840 0.162 0.000 0.842 354 L CB -0.189 42.004 42.059 0.224 0.000 0.953 354 L HN 0.365 nan 8.230 nan 0.000 0.452 355 Q N -1.513 118.270 119.800 -0.028 0.000 2.398 355 Q HA 0.021 4.330 4.340 -0.053 0.000 0.204 355 Q C 0.819 176.828 176.000 0.016 0.000 0.932 355 Q CA 0.363 56.118 55.803 -0.080 0.000 0.916 355 Q CB -0.195 28.495 28.738 -0.079 0.000 1.024 355 Q HN 0.409 nan 8.270 nan 0.000 0.504 356 H N 2.673 121.751 119.070 0.012 0.000 2.871 356 H HA -0.020 4.523 4.556 -0.023 0.000 0.355 356 H C -1.557 173.800 175.328 0.048 0.000 1.092 356 H CA -1.016 55.051 56.048 0.032 0.000 1.420 356 H CB 1.329 31.126 29.762 0.058 0.000 1.400 356 H HN -0.101 nan 8.280 nan 0.000 0.604 357 P HA -0.137 nan 4.420 nan 0.000 0.226 357 P C 1.173 178.543 177.300 0.118 0.000 1.153 357 P CA 0.838 63.898 63.100 -0.067 0.000 0.777 357 P CB -0.176 31.427 31.700 -0.161 0.000 0.794 358 Y N 0.648 121.087 120.300 0.233 0.000 2.293 358 Y HA -0.113 4.400 4.550 -0.062 0.000 0.291 358 Y C 2.025 178.058 175.900 0.222 0.000 1.137 358 Y CA 1.340 59.563 58.100 0.205 0.000 1.202 358 Y CB -0.290 38.299 38.460 0.215 0.000 0.990 358 Y HN -0.181 nan 8.280 nan 0.000 0.537 359 I N -0.229 120.513 120.570 0.287 0.000 3.172 359 I HA -0.107 4.031 4.170 -0.053 0.000 0.278 359 I C 1.723 177.995 176.117 0.259 0.000 1.174 359 I CA 1.023 62.508 61.300 0.307 0.000 1.445 359 I CB -1.160 37.053 38.000 0.356 0.000 1.175 359 I HN 0.405 nan 8.210 nan 0.000 0.447 360 N N 2.115 120.898 118.700 0.139 0.000 2.571 360 N HA -0.088 4.621 4.740 -0.053 0.000 0.189 360 N C 1.619 177.106 175.510 -0.038 0.000 1.154 360 N CA 0.709 53.810 53.050 0.085 0.000 0.907 360 N CB -0.038 38.451 38.487 0.004 0.000 0.977 360 N HN 0.237 nan 8.380 nan 0.000 0.449 361 V N -3.013 116.775 119.914 -0.210 0.000 2.594 361 V HA -0.102 3.987 4.120 -0.053 0.000 0.253 361 V C 1.321 177.014 176.094 -0.669 0.000 1.069 361 V CA 0.925 62.940 62.300 -0.475 0.000 1.082 361 V CB -1.126 30.291 31.823 -0.677 0.000 0.680 361 V HN 0.393 nan 8.190 nan 0.000 0.469 362 W N -2.008 119.152 121.300 -0.233 0.000 2.863 362 W HA 0.337 4.971 4.660 -0.044 0.000 0.258 362 W C 1.459 177.688 176.519 -0.482 0.000 1.298 362 W CA -0.465 56.580 57.345 -0.500 0.000 1.451 362 W CB -0.307 28.560 29.460 -0.987 0.000 1.107 362 W HN 0.179 nan 8.180 nan 0.000 0.641 384 E N 0.043 120.222 120.200 -0.035 0.000 6.731 384 E HA -0.021 4.297 4.350 -0.053 0.000 0.214 384 E C -1.513 174.796 176.600 -0.486 0.000 0.977 384 E CA -0.113 56.211 56.400 -0.127 0.000 1.484 384 E CB -0.350 29.261 29.700 -0.147 0.000 0.885 384 E HN 0.461 nan 8.360 nan 0.000 0.332 385 H N -0.758 118.273 119.070 -0.066 0.000 3.037 385 H HA 0.341 4.865 4.556 -0.053 0.000 0.355 385 H C 0.009 175.283 175.328 -0.091 0.000 1.263 385 H CA -0.349 55.479 56.048 -0.366 0.000 1.129 385 H CB 1.591 30.614 29.762 -1.232 0.000 1.861 385 H HN 0.376 nan 8.280 nan 0.000 0.546 386 T N -0.724 113.863 114.554 0.054 0.000 2.766 386 T HA 0.150 4.468 4.350 -0.053 0.000 0.295 386 T C 1.703 176.523 174.700 0.200 0.000 1.024 386 T CA -0.406 61.763 62.100 0.113 0.000 1.018 386 T CB 0.522 69.418 68.868 0.046 0.000 1.002 386 T HN 0.633 nan 8.240 nan 0.000 0.532 387 I N -0.917 119.794 120.570 0.235 0.000 2.439 387 I HA -0.057 4.082 4.170 -0.053 0.000 0.251 387 I C 2.322 178.548 176.117 0.181 0.000 1.139 387 I CA 1.152 62.638 61.300 0.310 0.000 1.438 387 I CB -0.950 37.205 38.000 0.257 0.000 1.085 387 I HN 0.838 nan 8.210 nan 0.000 0.427 388 E N 2.180 122.418 120.200 0.063 0.000 2.118 388 E HA -0.255 4.064 4.350 -0.053 0.000 0.195 388 E C 1.835 178.383 176.600 -0.086 0.000 0.992 388 E CA 1.598 57.978 56.400 -0.033 0.000 0.804 388 E CB -0.500 29.177 29.700 -0.038 0.000 0.741 388 E HN 0.643 nan 8.360 nan 0.000 0.458 389 E N 0.166 120.295 120.200 -0.119 0.000 2.112 389 E HA -0.096 4.222 4.350 -0.053 0.000 0.190 389 E C 1.689 178.070 176.600 -0.365 0.000 0.979 389 E CA 0.875 57.094 56.400 -0.302 0.000 0.814 389 E CB -0.163 29.287 29.700 -0.417 0.000 0.762 389 E HN 0.396 nan 8.360 nan 0.000 0.460 390 W N 1.625 122.850 121.300 -0.125 0.000 2.381 390 W HA -0.109 4.519 4.660 -0.053 0.000 0.301 390 W C 2.449 178.949 176.519 -0.031 0.000 1.205 390 W CA 0.673 57.975 57.345 -0.072 0.000 1.285 390 W CB 0.054 29.559 29.460 0.075 0.000 1.133 390 W HN -0.025 nan 8.180 nan 0.000 0.521 391 K N 0.892 121.361 120.400 0.116 0.000 2.059 391 K HA -0.307 3.981 4.320 -0.053 0.000 0.212 391 K C 1.922 178.540 176.600 0.030 0.000 1.050 391 K CA 2.145 58.298 56.287 -0.222 0.000 0.927 391 K CB -0.319 31.763 32.500 -0.696 0.000 0.714 391 K HN 0.150 nan 8.250 nan 0.000 0.447 392 E N 0.294 120.474 120.200 -0.033 0.000 2.047 392 E HA -0.166 4.153 4.350 -0.053 0.000 0.191 392 E C 2.142 178.770 176.600 0.046 0.000 0.987 392 E CA 0.927 57.326 56.400 -0.001 0.000 0.799 392 E CB -0.026 29.628 29.700 -0.077 0.000 0.752 392 E HN 0.285 nan 8.360 nan 0.000 0.449 393 L N 0.574 121.776 121.223 -0.036 0.000 2.013 393 L HA -0.247 4.061 4.340 -0.053 0.000 0.212 393 L C 2.485 179.481 176.870 0.211 0.000 1.073 393 L CA 1.207 56.018 54.840 -0.049 0.000 0.753 393 L CB -0.331 41.488 42.059 -0.400 0.000 0.890 393 L HN 0.262 nan 8.230 nan 0.000 0.432 394 I N -1.988 118.770 120.570 0.313 0.000 2.233 394 I HA -0.318 3.821 4.170 -0.053 0.000 0.243 394 I C 2.471 178.728 176.117 0.233 0.000 1.093 394 I CA 1.127 62.677 61.300 0.417 0.000 1.380 394 I CB -0.356 37.968 38.000 0.540 0.000 1.067 394 I HN 0.143 nan 8.210 nan 0.000 0.413 395 Y N 2.019 122.307 120.300 -0.020 0.000 2.151 395 Y HA -0.315 4.204 4.550 -0.053 0.000 0.284 395 Y C 2.449 178.213 175.900 -0.225 0.000 1.166 395 Y CA 1.710 59.529 58.100 -0.468 0.000 1.163 395 Y CB -0.220 37.917 38.460 -0.538 0.000 0.974 395 Y HN -0.000 nan 8.280 nan 0.000 0.511 396 K N -0.397 119.964 120.400 -0.065 0.000 2.026 396 K HA -0.215 4.074 4.320 -0.053 0.000 0.208 396 K C 2.024 178.568 176.600 -0.093 0.000 1.048 396 K CA 1.742 57.977 56.287 -0.088 0.000 0.929 396 K CB -0.189 32.326 32.500 0.025 0.000 0.713 396 K HN 0.169 nan 8.250 nan 0.000 0.439 397 E N 0.343 120.551 120.200 0.013 0.000 2.268 397 E HA -0.098 4.221 4.350 -0.053 0.000 0.195 397 E C 1.672 178.243 176.600 -0.049 0.000 0.995 397 E CA 0.433 56.842 56.400 0.016 0.000 0.836 397 E CB 0.184 29.933 29.700 0.082 0.000 0.763 397 E HN 0.010 nan 8.360 nan 0.000 0.491 398 V N 0.137 119.984 119.914 -0.111 0.000 2.283 398 V HA -0.233 3.855 4.120 -0.053 0.000 0.243 398 V C 2.115 178.106 176.094 -0.172 0.000 1.039 398 V CA 1.425 63.644 62.300 -0.135 0.000 1.016 398 V CB -0.327 31.371 31.823 -0.208 0.000 0.650 398 V HN 0.347 nan 8.190 nan 0.000 0.449 399 M N -0.218 119.187 119.600 -0.324 0.000 2.175 399 M HA -0.007 4.441 4.480 -0.053 0.000 0.264 399 M C 1.218 177.435 176.300 -0.138 0.000 1.063 399 M CA 0.799 55.930 55.300 -0.282 0.000 1.119 399 M CB -1.587 30.741 32.600 -0.454 0.000 1.377 399 M HN 0.445 nan 8.290 nan 0.000 0.415 400 N N 0.000 118.630 118.700 -0.117 0.000 1.763 400 N HA 0.000 4.708 4.740 -0.053 0.000 0.220 400 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 400 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 400 N HN 0.000 nan 8.380 nan 0.000 0.667