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 2b4o_1_A DATA FIRST_RESID 34 DATA SEQUENCE TVTEPVGSYA RAERPQDFEG FVWRLDNDGK EALPRNFRTS ADALRAPEKK DATA SEQUENCE FHLDAAYVPS REGMDALHIS GSSAFTPAQL KNVAAKLREK TAGPIYDVDL DATA SEQUENCE RQESHGYLDG IPVSWYGERD WANLGKSQHE ALADERHRLH AALHKTVYIA DATA SEQUENCE PLGKHKLPEG GEVRRVQKVQ TEQEVAEAAG MRYFRIAATD HVWPTPENID DATA SEQUENCE RFLAFYRTLP QDAWLHFHCE AGVGKTTAFM VMTDMLKNPS VSLKDILYRQ DATA SEQUENCE HEIGGFYYGE FPIKTKDKDS WKTKYYREKI VMIEQFYRYV QENRADGYQT DATA SEQUENCE PWSVWLKSHP AKA 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.702 174.700 0.003 0.000 1.109 34 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 34 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 35 V N 0.994 120.911 119.914 0.006 0.000 2.539 35 V HA 0.633 4.744 4.120 -0.015 0.000 0.292 35 V C 1.219 177.328 176.094 0.024 0.000 1.045 35 V CA -0.169 62.142 62.300 0.019 0.000 0.945 35 V CB 1.286 33.125 31.823 0.028 0.000 0.993 35 V HN 0.703 nan 8.190 nan 0.000 0.464 36 T N 2.259 116.832 114.554 0.033 0.000 2.770 36 T HA 0.048 4.389 4.350 -0.015 0.000 0.263 36 T C 0.448 175.180 174.700 0.052 0.000 1.039 36 T CA 1.326 63.447 62.100 0.037 0.000 1.142 36 T CB -0.149 68.741 68.868 0.037 0.000 0.868 36 T HN 0.822 nan 8.240 nan 0.000 0.435 37 E N 1.715 121.963 120.200 0.080 0.000 2.216 37 E HA 0.344 4.684 4.350 -0.015 0.000 0.260 37 E C -2.571 174.113 176.600 0.140 0.000 0.880 37 E CA -2.178 54.291 56.400 0.114 0.000 0.765 37 E CB 1.908 31.708 29.700 0.166 0.000 1.174 37 E HN 0.258 nan 8.360 nan 0.000 0.417 38 P HA 0.180 nan 4.420 nan 0.000 0.276 38 P C 0.127 177.411 177.300 -0.027 0.000 1.252 38 P CA -0.552 62.571 63.100 0.039 0.000 0.802 38 P CB 0.850 32.544 31.700 -0.011 0.000 1.035 39 V N 0.847 120.702 119.914 -0.098 0.000 2.720 39 V HA 0.242 4.352 4.120 -0.015 0.000 0.307 39 V C 1.804 177.710 176.094 -0.313 0.000 1.071 39 V CA 1.835 63.911 62.300 -0.374 0.000 1.199 39 V CB -0.512 31.182 31.823 -0.215 0.000 0.900 39 V HN 1.130 nan 8.190 nan 0.000 0.494 40 G N 3.914 112.452 108.800 -0.436 0.000 2.213 40 G HA2 -0.221 3.729 3.960 -0.015 0.000 0.226 40 G HA3 -0.221 3.729 3.960 -0.015 0.000 0.226 40 G C 0.567 175.501 174.900 0.056 0.000 0.992 40 G CA 0.216 45.259 45.100 -0.095 0.000 0.632 40 G HN 0.790 nan 8.290 nan 0.000 0.511 41 S N 0.176 115.852 115.700 -0.041 0.000 2.843 41 S HA 0.401 4.862 4.470 -0.015 0.000 0.249 41 S C 1.199 175.912 174.600 0.188 0.000 1.047 41 S CA -0.297 57.952 58.200 0.081 0.000 1.042 41 S CB 0.061 63.303 63.200 0.070 0.000 0.936 41 S HN 0.350 nan 8.310 nan 0.000 0.531 42 Y N 2.096 122.494 120.300 0.163 0.000 2.165 42 Y HA -0.141 4.399 4.550 -0.017 0.000 0.286 42 Y C 2.623 178.661 175.900 0.229 0.000 1.155 42 Y CA 0.433 58.638 58.100 0.174 0.000 1.164 42 Y CB -1.176 37.377 38.460 0.156 0.000 0.978 42 Y HN 0.446 nan 8.280 nan 0.000 0.513 43 A N 0.265 123.340 122.820 0.425 0.000 2.032 43 A HA -0.247 4.063 4.320 -0.015 0.000 0.221 43 A C 2.319 179.894 177.584 -0.016 0.000 1.165 43 A CA 1.584 53.686 52.037 0.109 0.000 0.645 43 A CB -0.684 18.169 19.000 -0.245 0.000 0.807 43 A HN 0.447 nan 8.150 nan 0.000 0.453 44 R N -0.744 119.784 120.500 0.047 0.000 2.193 44 R HA -0.064 4.267 4.340 -0.015 0.000 0.229 44 R C 2.167 178.497 176.300 0.050 0.000 1.110 44 R CA 0.923 57.035 56.100 0.020 0.000 0.988 44 R CB -0.334 29.992 30.300 0.044 0.000 0.871 44 R HN 0.536 nan 8.270 nan 0.000 0.458 45 A N 0.906 123.787 122.820 0.100 0.000 2.067 45 A HA -0.028 4.282 4.320 -0.015 0.000 0.217 45 A C 0.564 178.217 177.584 0.115 0.000 1.156 45 A CA 0.437 52.535 52.037 0.102 0.000 0.683 45 A CB 0.085 19.151 19.000 0.110 0.000 0.808 45 A HN 0.120 nan 8.150 nan 0.000 0.455 46 E N 0.500 120.774 120.200 0.123 0.000 2.392 46 E HA 0.170 4.511 4.350 -0.015 0.000 0.259 46 E C -0.440 176.262 176.600 0.170 0.000 1.108 46 E CA -0.075 56.437 56.400 0.185 0.000 0.916 46 E CB 0.439 30.231 29.700 0.152 0.000 0.989 46 E HN 0.323 nan 8.360 nan 0.000 0.432 47 R N 2.258 122.932 120.500 0.290 0.000 2.229 47 R HA 0.188 4.519 4.340 -0.015 0.000 0.332 47 R C -1.823 174.680 176.300 0.337 0.000 0.989 47 R CA -1.724 54.513 56.100 0.228 0.000 0.842 47 R CB 0.784 31.178 30.300 0.157 0.000 1.119 47 R HN 0.222 nan 8.270 nan 0.000 0.456 48 P HA -0.235 nan 4.420 nan 0.000 0.218 48 P C 1.187 178.625 177.300 0.229 0.000 1.148 48 P CA 1.098 64.339 63.100 0.235 0.000 0.822 48 P CB 0.236 31.995 31.700 0.099 0.000 0.784 49 Q N -0.668 119.212 119.800 0.133 0.000 2.368 49 Q HA -0.168 4.162 4.340 -0.015 0.000 0.210 49 Q C 0.410 176.408 176.000 -0.003 0.000 0.982 49 Q CA 1.414 57.255 55.803 0.064 0.000 0.884 49 Q CB -0.891 27.869 28.738 0.035 0.000 0.933 49 Q HN 0.298 nan 8.270 nan 0.000 0.460 50 D N -0.452 119.913 120.400 -0.058 0.000 2.340 50 D HA 0.132 4.763 4.640 -0.015 0.000 0.217 50 D C -0.381 175.458 176.300 -0.769 0.000 1.081 50 D CA 0.112 53.861 54.000 -0.419 0.000 0.842 50 D CB 0.130 40.570 40.800 -0.599 0.000 0.934 50 D HN 0.256 nan 8.370 nan 0.000 0.511 51 F N 0.879 120.837 119.950 0.014 0.000 2.777 51 F HA 0.158 4.676 4.527 -0.015 0.000 0.361 51 F C 0.643 176.435 175.800 -0.013 0.000 1.254 51 F CA -0.700 57.296 58.000 -0.007 0.000 1.181 51 F CB 0.466 39.508 39.000 0.071 0.000 1.082 51 F HN -0.353 nan 8.300 nan 0.000 0.510 52 E N 1.128 121.392 120.200 0.107 0.000 2.418 52 E HA 0.191 4.532 4.350 -0.015 0.000 0.261 52 E C 0.764 177.368 176.600 0.007 0.000 1.070 52 E CA -0.012 56.441 56.400 0.089 0.000 0.931 52 E CB 1.006 30.765 29.700 0.099 0.000 0.954 52 E HN 0.357 nan 8.360 nan 0.000 0.439 53 G N 0.954 109.681 108.800 -0.122 0.000 2.491 53 G HA2 0.210 4.160 3.960 -0.015 0.000 0.238 53 G HA3 0.210 4.160 3.960 -0.015 0.000 0.238 53 G C -0.013 174.442 174.900 -0.743 0.000 1.277 53 G CA -0.268 44.344 45.100 -0.813 0.000 0.851 53 G HN 0.570 nan 8.290 nan 0.000 0.573 54 F N -0.235 119.046 119.950 -1.115 0.000 2.974 54 F HA 0.582 5.099 4.527 -0.016 0.000 0.357 54 F C -0.378 174.988 175.800 -0.724 0.000 1.114 54 F CA -0.772 56.837 58.000 -0.652 0.000 1.099 54 F CB 0.133 38.974 39.000 -0.265 0.000 1.205 54 F HN 0.579 nan 8.300 nan 0.000 0.535 55 V N -0.009 118.988 119.914 -1.528 0.000 3.167 55 V HA 0.327 4.437 4.120 -0.015 0.000 0.293 55 V C -1.946 173.828 176.094 -0.534 0.000 1.379 55 V CA -1.184 60.729 62.300 -0.644 0.000 1.019 55 V CB 1.739 33.443 31.823 -0.198 0.000 1.115 55 V HN 0.269 nan 8.190 nan 0.000 0.442 56 W N 5.437 126.773 121.300 0.060 0.000 2.507 56 W HA 0.508 5.158 4.660 -0.017 0.000 0.334 56 W C 0.764 177.220 176.519 -0.106 0.000 1.165 56 W CA -0.146 57.257 57.345 0.097 0.000 1.460 56 W CB 0.508 30.050 29.460 0.136 0.000 1.404 56 W HN 0.491 nan 8.180 nan 0.000 0.435 57 R N 3.689 124.258 120.500 0.115 0.000 2.390 57 R HA 0.258 4.588 4.340 -0.015 0.000 0.291 57 R C -0.468 175.830 176.300 -0.003 0.000 1.070 57 R CA -0.922 55.150 56.100 -0.047 0.000 1.014 57 R CB 0.692 30.898 30.300 -0.157 0.000 1.007 57 R HN 0.448 nan 8.270 nan 0.000 0.466 58 L N 5.104 126.291 121.223 -0.060 0.000 2.385 58 L HA 0.104 4.434 4.340 -0.015 0.000 0.281 58 L C 0.225 177.067 176.870 -0.047 0.000 1.106 58 L CA 0.515 55.328 54.840 -0.045 0.000 0.856 58 L CB 0.913 42.942 42.059 -0.050 0.000 1.186 58 L HN 0.714 nan 8.230 nan 0.000 0.453 59 D N 3.062 123.438 120.400 -0.040 0.000 2.277 59 D HA -0.002 4.629 4.640 -0.015 0.000 0.208 59 D C 0.209 176.493 176.300 -0.026 0.000 0.962 59 D CA 0.887 54.858 54.000 -0.048 0.000 0.865 59 D CB 0.174 40.924 40.800 -0.082 0.000 0.939 59 D HN 0.533 nan 8.370 nan 0.000 0.510 60 N N 0.280 118.978 118.700 -0.004 0.000 2.521 60 N HA -0.042 4.688 4.740 -0.015 0.000 0.269 60 N C -0.784 174.743 175.510 0.029 0.000 1.079 60 N CA -0.204 52.861 53.050 0.025 0.000 0.980 60 N CB 1.903 40.424 38.487 0.056 0.000 1.667 60 N HN -0.265 nan 8.380 nan 0.000 0.498 61 D N 1.494 121.910 120.400 0.026 0.000 2.348 61 D HA 0.113 4.744 4.640 -0.015 0.000 0.216 61 D C 1.193 177.512 176.300 0.031 0.000 0.970 61 D CA 1.065 55.079 54.000 0.023 0.000 0.889 61 D CB -0.286 40.525 40.800 0.019 0.000 0.912 61 D HN 0.858 nan 8.370 nan 0.000 0.524 62 G N 0.390 109.216 108.800 0.043 0.000 2.198 62 G HA2 -0.403 3.548 3.960 -0.015 0.000 0.260 62 G HA3 -0.403 3.548 3.960 -0.015 0.000 0.260 62 G C 0.896 175.813 174.900 0.028 0.000 1.025 62 G CA 0.662 45.788 45.100 0.044 0.000 0.769 62 G HN 0.466 nan 8.290 nan 0.000 0.507 63 K N -0.548 119.868 120.400 0.026 0.000 2.211 63 K HA 0.093 4.404 4.320 -0.015 0.000 0.201 63 K C 1.065 177.675 176.600 0.016 0.000 1.052 63 K CA 0.524 56.822 56.287 0.019 0.000 0.973 63 K CB 0.138 32.649 32.500 0.019 0.000 0.766 63 K HN 0.454 nan 8.250 nan 0.000 0.466 64 E N 0.151 120.364 120.200 0.022 0.000 2.318 64 E HA 0.132 4.473 4.350 -0.015 0.000 0.265 64 E C 0.696 177.297 176.600 0.001 0.000 1.069 64 E CA -0.042 56.368 56.400 0.017 0.000 0.893 64 E CB 1.270 30.989 29.700 0.032 0.000 1.076 64 E HN 0.073 nan 8.360 nan 0.000 0.414 65 A N 2.062 124.872 122.820 -0.016 0.000 1.968 65 A HA 0.022 4.332 4.320 -0.015 0.000 0.217 65 A C 0.967 178.504 177.584 -0.079 0.000 1.169 65 A CA 0.957 52.965 52.037 -0.048 0.000 0.638 65 A CB 0.018 18.984 19.000 -0.056 0.000 0.812 65 A HN 0.447 nan 8.150 nan 0.000 0.446 66 L N -0.487 120.696 121.223 -0.066 0.000 2.301 66 L HA 0.410 4.741 4.340 -0.015 0.000 0.264 66 L C -2.377 174.504 176.870 0.018 0.000 1.016 66 L CA -2.635 52.142 54.840 -0.106 0.000 0.821 66 L CB 2.156 44.096 42.059 -0.198 0.000 1.346 66 L HN -0.008 nan 8.230 nan 0.000 0.429 67 P HA 0.157 nan 4.420 nan 0.000 0.275 67 P C -0.980 176.450 177.300 0.216 0.000 1.266 67 P CA -0.611 62.609 63.100 0.200 0.000 0.793 67 P CB 0.568 32.484 31.700 0.359 0.000 1.074 68 R N 0.494 121.113 120.500 0.199 0.000 2.738 68 R HA 0.077 4.407 4.340 -0.015 0.000 0.268 68 R C 0.616 177.062 176.300 0.242 0.000 1.062 68 R CA -0.092 56.120 56.100 0.187 0.000 1.158 68 R CB -1.221 29.164 30.300 0.141 0.000 1.046 68 R HN 0.600 nan 8.270 nan 0.000 0.493 69 N N -0.389 118.441 118.700 0.215 0.000 2.721 69 N HA -0.268 4.463 4.740 -0.015 0.000 0.249 69 N C -0.866 174.805 175.510 0.269 0.000 1.072 69 N CA 0.363 53.540 53.050 0.211 0.000 0.710 69 N CB -1.187 37.412 38.487 0.186 0.000 0.993 69 N HN 0.416 nan 8.380 nan 0.000 0.547 70 F N 2.312 122.367 119.950 0.176 0.000 2.504 70 F HA 0.270 4.787 4.527 -0.016 0.000 0.369 70 F C 0.972 176.888 175.800 0.194 0.000 1.082 70 F CA -0.258 57.870 58.000 0.213 0.000 1.216 70 F CB 0.402 39.506 39.000 0.174 0.000 1.108 70 F HN 0.105 nan 8.300 nan 0.000 0.554 71 R N 2.986 123.162 120.500 -0.539 0.000 2.663 71 R HA 0.678 5.009 4.340 -0.015 0.000 0.267 71 R C -1.554 174.555 176.300 -0.319 0.000 1.038 71 R CA -0.880 55.019 56.100 -0.335 0.000 0.886 71 R CB 1.499 31.757 30.300 -0.070 0.000 1.249 71 R HN 0.611 nan 8.270 nan 0.000 0.463 72 T N -2.129 112.359 114.554 -0.110 0.000 2.901 72 T HA 0.273 4.614 4.350 -0.015 0.000 0.293 72 T C 0.803 175.569 174.700 0.109 0.000 1.084 72 T CA -0.323 61.838 62.100 0.103 0.000 1.008 72 T CB 1.781 70.831 68.868 0.305 0.000 1.170 72 T HN 0.674 nan 8.240 nan 0.000 0.509 73 S N 0.100 115.864 115.700 0.107 0.000 2.603 73 S HA 0.171 4.632 4.470 -0.015 0.000 0.229 73 S C 1.791 176.445 174.600 0.090 0.000 0.972 73 S CA 0.208 58.439 58.200 0.052 0.000 0.935 73 S CB -0.597 62.584 63.200 -0.032 0.000 0.769 73 S HN 1.047 nan 8.310 nan 0.000 0.536 74 A N 0.874 123.797 122.820 0.171 0.000 2.267 74 A HA 0.259 4.570 4.320 -0.015 0.000 0.213 74 A C 0.251 177.909 177.584 0.123 0.000 1.192 74 A CA -0.219 51.922 52.037 0.173 0.000 0.851 74 A CB -0.053 19.109 19.000 0.270 0.000 0.881 74 A HN 0.398 nan 8.150 nan 0.000 0.494 75 D N 0.820 121.282 120.400 0.104 0.000 2.362 75 D HA 0.449 5.080 4.640 -0.015 0.000 0.242 75 D C 0.524 176.857 176.300 0.055 0.000 1.132 75 D CA 0.513 54.558 54.000 0.075 0.000 0.907 75 D CB 0.968 41.802 40.800 0.056 0.000 1.195 75 D HN 0.307 nan 8.370 nan 0.000 0.429 76 A N 1.319 124.166 122.820 0.046 0.000 2.386 76 A HA 0.323 4.634 4.320 -0.015 0.000 0.248 76 A C -0.332 177.265 177.584 0.022 0.000 1.082 76 A CA -0.357 51.700 52.037 0.033 0.000 0.789 76 A CB 0.114 19.132 19.000 0.030 0.000 1.025 76 A HN 0.410 nan 8.150 nan 0.000 0.490 77 L N 2.067 123.301 121.223 0.017 0.000 2.305 77 L HA 0.419 4.749 4.340 -0.015 0.000 0.281 77 L C 0.963 177.834 176.870 0.002 0.000 1.085 77 L CA 0.628 55.474 54.840 0.010 0.000 0.813 77 L CB 0.815 42.888 42.059 0.023 0.000 1.157 77 L HN 0.780 nan 8.230 nan 0.000 0.436 78 R N 1.436 121.926 120.500 -0.018 0.000 2.810 78 R HA 0.815 5.146 4.340 -0.015 0.000 0.245 78 R C -0.388 175.898 176.300 -0.023 0.000 1.168 78 R CA -1.160 54.929 56.100 -0.018 0.000 1.096 78 R CB 0.870 31.156 30.300 -0.025 0.000 1.259 78 R HN 0.701 nan 8.270 nan 0.000 0.518 79 A N 2.606 125.420 122.820 -0.010 0.000 2.511 79 A HA 0.200 4.511 4.320 -0.015 0.000 0.242 79 A C -1.816 175.761 177.584 -0.012 0.000 1.069 79 A CA -0.820 51.220 52.037 0.004 0.000 0.763 79 A CB -0.527 18.477 19.000 0.007 0.000 1.001 79 A HN 0.441 nan 8.150 nan 0.000 0.498 80 P HA 0.155 nan 4.420 nan 0.000 0.272 80 P C -0.542 176.849 177.300 0.152 0.000 1.240 80 P CA -0.251 62.917 63.100 0.113 0.000 0.791 80 P CB 0.532 32.294 31.700 0.104 0.000 0.978 81 E N 0.909 121.326 120.200 0.361 0.000 2.338 81 E HA 0.026 4.366 4.350 -0.015 0.000 0.272 81 E C 1.257 177.852 176.600 -0.009 0.000 1.029 81 E CA -0.610 55.883 56.400 0.155 0.000 0.872 81 E CB 0.553 30.381 29.700 0.213 0.000 1.015 81 E HN 0.268 nan 8.360 nan 0.000 0.417 82 K N 3.175 123.517 120.400 -0.096 0.000 2.074 82 K HA -0.239 4.071 4.320 -0.015 0.000 0.209 82 K C 1.776 178.236 176.600 -0.233 0.000 1.048 82 K CA 1.662 57.845 56.287 -0.173 0.000 0.926 82 K CB -0.343 32.064 32.500 -0.155 0.000 0.713 82 K HN 0.535 nan 8.250 nan 0.000 0.444 83 K N -0.021 120.198 120.400 -0.303 0.000 2.286 83 K HA -0.128 4.182 4.320 -0.015 0.000 0.203 83 K C 1.723 178.102 176.600 -0.369 0.000 1.045 83 K CA 1.535 57.598 56.287 -0.372 0.000 0.935 83 K CB -0.429 31.678 32.500 -0.655 0.000 0.737 83 K HN 0.106 nan 8.250 nan 0.000 0.460 84 F N 0.373 120.199 119.950 -0.207 0.000 2.765 84 F HA 0.153 4.664 4.527 -0.027 0.000 0.302 84 F C -0.238 175.517 175.800 -0.074 0.000 1.111 84 F CA -0.484 57.322 58.000 -0.323 0.000 1.359 84 F CB -0.285 38.230 39.000 -0.809 0.000 1.097 84 F HN 0.039 nan 8.300 nan 0.000 0.577 85 H N 0.394 119.419 119.070 -0.075 0.000 2.496 85 H HA -0.141 4.411 4.556 -0.008 0.000 0.323 85 H C -0.627 174.644 175.328 -0.094 0.000 1.054 85 H CA -0.445 55.571 56.048 -0.053 0.000 1.095 85 H CB -1.565 28.195 29.762 -0.003 0.000 1.595 85 H HN 0.009 nan 8.280 nan 0.000 0.388 86 L N 0.542 121.709 121.223 -0.093 0.000 2.332 86 L HA 0.350 4.681 4.340 -0.015 0.000 0.269 86 L C 0.601 177.495 176.870 0.040 0.000 1.016 86 L CA -0.688 54.070 54.840 -0.137 0.000 0.809 86 L CB 1.132 42.898 42.059 -0.489 0.000 1.280 86 L HN 0.312 nan 8.230 nan 0.000 0.447 87 D N 0.780 121.295 120.400 0.193 0.000 2.359 87 D HA 0.266 4.897 4.640 -0.015 0.000 0.250 87 D C 0.782 177.223 176.300 0.235 0.000 1.264 87 D CA 0.170 54.275 54.000 0.176 0.000 0.911 87 D CB 1.180 42.062 40.800 0.138 0.000 1.056 87 D HN 0.590 nan 8.370 nan 0.000 0.499 88 A N 3.819 126.720 122.820 0.135 0.000 2.070 88 A HA -0.011 4.299 4.320 -0.015 0.000 0.220 88 A C 2.033 179.687 177.584 0.117 0.000 1.159 88 A CA 1.501 53.610 52.037 0.120 0.000 0.656 88 A CB -0.273 18.761 19.000 0.056 0.000 0.800 88 A HN 0.610 nan 8.150 nan 0.000 0.453 89 A N -1.767 121.118 122.820 0.110 0.000 2.067 89 A HA 0.153 4.464 4.320 -0.015 0.000 0.217 89 A C 0.937 178.578 177.584 0.095 0.000 1.156 89 A CA 0.148 52.234 52.037 0.081 0.000 0.683 89 A CB -0.473 18.566 19.000 0.064 0.000 0.808 89 A HN 0.526 nan 8.150 nan 0.000 0.455 90 Y N 0.505 120.805 120.300 -0.001 0.000 2.620 90 Y HA 0.288 4.825 4.550 -0.021 0.000 0.330 90 Y C -0.167 175.703 175.900 -0.050 0.000 1.186 90 Y CA -0.017 58.041 58.100 -0.070 0.000 1.467 90 Y CB 0.595 38.931 38.460 -0.206 0.000 1.262 90 Y HN -0.071 nan 8.280 nan 0.000 0.550 91 V N 9.589 129.060 119.914 -0.739 0.000 2.275 91 V HA 0.259 4.370 4.120 -0.015 0.000 0.272 91 V C -1.976 173.619 176.094 -0.832 0.000 1.028 91 V CA -1.738 60.231 62.300 -0.551 0.000 0.810 91 V CB 0.501 32.137 31.823 -0.312 0.000 1.043 91 V HN 0.717 nan 8.190 nan 0.000 0.453 92 P HA 0.110 nan 4.420 nan 0.000 0.272 92 P C 0.130 177.338 177.300 -0.155 0.000 1.223 92 P CA 0.114 63.031 63.100 -0.305 0.000 0.784 92 P CB 1.011 32.744 31.700 0.056 0.000 0.923 93 S N 1.645 117.301 115.700 -0.073 0.000 2.560 93 S HA 0.037 4.498 4.470 -0.015 0.000 0.284 93 S C 1.016 175.613 174.600 -0.005 0.000 1.327 93 S CA -0.284 57.896 58.200 -0.034 0.000 1.055 93 S CB -0.178 63.024 63.200 0.004 0.000 0.868 93 S HN 0.322 nan 8.310 nan 0.000 0.506 94 R N 1.553 122.049 120.500 -0.008 0.000 2.468 94 R HA 0.128 4.459 4.340 -0.015 0.000 0.280 94 R C -0.256 176.049 176.300 0.007 0.000 0.963 94 R CA -0.248 55.855 56.100 0.005 0.000 1.083 94 R CB 0.099 30.400 30.300 0.001 0.000 1.200 94 R HN 0.629 nan 8.270 nan 0.000 0.541 95 E N 0.946 121.151 120.200 0.008 0.000 2.498 95 E HA -0.009 4.331 4.350 -0.015 0.000 0.252 95 E C 1.047 177.651 176.600 0.007 0.000 1.025 95 E CA 1.247 57.652 56.400 0.009 0.000 0.938 95 E CB -0.034 29.674 29.700 0.014 0.000 0.947 95 E HN 0.447 nan 8.360 nan 0.000 0.478 96 G N 4.971 113.768 108.800 -0.005 0.000 2.225 96 G HA2 -0.331 3.620 3.960 -0.015 0.000 0.254 96 G HA3 -0.331 3.620 3.960 -0.015 0.000 0.254 96 G C 1.084 175.957 174.900 -0.044 0.000 0.988 96 G CA 0.434 45.521 45.100 -0.023 0.000 0.625 96 G HN 0.483 nan 8.290 nan 0.000 0.527 97 M N 0.442 120.029 119.600 -0.021 0.000 2.065 97 M HA -0.072 4.399 4.480 -0.015 0.000 0.259 97 M C 2.023 178.296 176.300 -0.044 0.000 1.069 97 M CA 2.507 57.794 55.300 -0.021 0.000 1.110 97 M CB -1.014 31.592 32.600 0.010 0.000 1.328 97 M HN 0.360 nan 8.290 nan 0.000 0.405 98 D N -0.060 120.327 120.400 -0.022 0.000 2.221 98 D HA -0.094 4.537 4.640 -0.015 0.000 0.204 98 D C 1.543 177.777 176.300 -0.110 0.000 0.982 98 D CA 1.557 55.559 54.000 0.005 0.000 0.857 98 D CB 0.198 41.020 40.800 0.037 0.000 0.934 98 D HN 0.332 nan 8.370 nan 0.000 0.475 99 A N -0.717 121.959 122.820 -0.241 0.000 2.220 99 A HA 0.182 4.493 4.320 -0.015 0.000 0.211 99 A C 1.780 178.898 177.584 -0.777 0.000 1.176 99 A CA -0.072 51.641 52.037 -0.540 0.000 0.834 99 A CB -0.328 18.532 19.000 -0.234 0.000 0.868 99 A HN 0.302 nan 8.150 nan 0.000 0.488 100 L N 0.154 121.120 121.223 -0.427 0.000 1.990 100 L HA -0.170 4.161 4.340 -0.015 0.000 0.213 100 L C 0.628 177.281 176.870 -0.361 0.000 1.072 100 L CA 2.505 57.174 54.840 -0.285 0.000 0.755 100 L CB -1.074 40.895 42.059 -0.150 0.000 0.889 100 L HN 0.706 nan 8.230 nan 0.000 0.432 101 H N -1.073 117.729 119.070 -0.447 0.000 2.847 101 H HA -0.123 4.424 4.556 -0.016 0.000 0.336 101 H C -0.218 174.180 175.328 -1.550 0.000 1.221 101 H CA 0.386 55.751 56.048 -1.137 0.000 1.162 101 H CB -1.806 27.683 29.762 -0.455 0.000 1.566 101 H HN 0.550 nan 8.280 nan 0.000 0.430 102 I N -2.179 117.740 120.570 -1.084 0.000 3.174 102 I HA 0.849 5.010 4.170 -0.015 0.000 0.313 102 I C -0.223 175.842 176.117 -0.088 0.000 1.155 102 I CA -0.759 60.208 61.300 -0.555 0.000 0.977 102 I CB 2.771 40.759 38.000 -0.021 0.000 1.248 102 I HN 0.167 nan 8.210 nan 0.000 0.453 103 S N 1.032 116.881 115.700 0.248 0.000 2.615 103 S HA 0.951 5.411 4.470 -0.015 0.000 0.269 103 S C -0.659 174.040 174.600 0.165 0.000 1.161 103 S CA -0.344 58.056 58.200 0.333 0.000 0.817 103 S CB 1.371 64.979 63.200 0.680 0.000 1.131 103 S HN 1.384 nan 8.310 nan 0.000 0.467 104 G N -0.320 108.518 108.800 0.064 0.000 2.690 104 G HA2 0.846 4.797 3.960 -0.015 0.000 0.291 104 G HA3 0.846 4.797 3.960 -0.015 0.000 0.291 104 G C -0.855 174.169 174.900 0.208 0.000 1.403 104 G CA -0.199 44.912 45.100 0.019 0.000 0.864 104 G HN 1.928 nan 8.290 nan 0.000 0.480 105 S N -1.393 114.485 115.700 0.297 0.000 2.643 105 S HA 0.737 5.198 4.470 -0.015 0.000 0.266 105 S C -0.028 174.809 174.600 0.394 0.000 1.130 105 S CA 0.267 58.746 58.200 0.466 0.000 0.817 105 S CB 0.799 64.483 63.200 0.806 0.000 1.107 105 S HN 2.042 nan 8.310 nan 0.000 0.471 106 S N 1.438 117.339 115.700 0.336 0.000 2.646 106 S HA 0.830 5.291 4.470 -0.015 0.000 0.273 106 S C 0.878 175.554 174.600 0.127 0.000 1.168 106 S CA -0.321 58.008 58.200 0.215 0.000 1.013 106 S CB -0.055 63.238 63.200 0.157 0.000 1.098 106 S HN 1.957 nan 8.310 nan 0.000 0.544 107 A N 0.079 122.869 122.820 -0.050 0.000 2.366 107 A HA 0.609 4.920 4.320 -0.015 0.000 0.250 107 A C -0.166 177.221 177.584 -0.329 0.000 1.099 107 A CA -0.305 51.479 52.037 -0.421 0.000 0.794 107 A CB -0.746 18.098 19.000 -0.260 0.000 1.056 107 A HN 1.208 nan 8.150 nan 0.000 0.499 108 F N -2.636 117.342 119.950 0.046 0.000 2.741 108 F HA 0.648 5.164 4.527 -0.018 0.000 0.313 108 F C 0.103 175.999 175.800 0.161 0.000 1.153 108 F CA -0.602 57.438 58.000 0.067 0.000 0.931 108 F CB 0.652 39.659 39.000 0.012 0.000 1.335 108 F HN 0.688 nan 8.300 nan 0.000 0.460 109 T N -2.555 112.236 114.554 0.396 0.000 2.902 109 T HA 0.461 4.802 4.350 -0.015 0.000 0.280 109 T C -2.308 172.509 174.700 0.194 0.000 0.992 109 T CA -1.899 60.386 62.100 0.308 0.000 1.015 109 T CB 1.636 70.595 68.868 0.152 0.000 1.044 109 T HN 0.392 nan 8.240 nan 0.000 0.520 110 P HA -0.065 nan 4.420 nan 0.000 0.216 110 P C 1.596 178.826 177.300 -0.116 0.000 1.150 110 P CA 1.553 64.561 63.100 -0.154 0.000 0.843 110 P CB -0.253 31.308 31.700 -0.232 0.000 0.787 111 A N -0.476 122.303 122.820 -0.068 0.000 1.898 111 A HA -0.240 4.071 4.320 -0.015 0.000 0.216 111 A C 2.214 179.736 177.584 -0.103 0.000 1.181 111 A CA 1.484 53.473 52.037 -0.081 0.000 0.620 111 A CB -1.248 17.721 19.000 -0.051 0.000 0.819 111 A HN 0.191 nan 8.150 nan 0.000 0.442 112 Q N -1.055 118.705 119.800 -0.065 0.000 2.124 112 Q HA -0.147 4.184 4.340 -0.015 0.000 0.202 112 Q C 2.045 177.897 176.000 -0.246 0.000 0.977 112 Q CA 1.358 57.102 55.803 -0.099 0.000 0.850 112 Q CB -0.330 28.421 28.738 0.021 0.000 0.901 112 Q HN 0.556 nan 8.270 nan 0.000 0.429 113 L N 1.346 122.369 121.223 -0.333 0.000 2.017 113 L HA -0.181 4.149 4.340 -0.015 0.000 0.208 113 L C 1.888 178.515 176.870 -0.405 0.000 1.073 113 L CA 1.839 56.317 54.840 -0.603 0.000 0.745 113 L CB -0.251 41.376 42.059 -0.721 0.000 0.894 113 L HN -0.004 nan 8.230 nan 0.000 0.432 114 K N -0.539 119.694 120.400 -0.279 0.000 2.103 114 K HA -0.170 4.140 4.320 -0.015 0.000 0.207 114 K C 1.824 178.287 176.600 -0.229 0.000 1.048 114 K CA 1.440 57.593 56.287 -0.222 0.000 0.930 114 K CB -0.286 32.114 32.500 -0.167 0.000 0.716 114 K HN 0.430 nan 8.250 nan 0.000 0.444 115 N N 0.513 119.068 118.700 -0.241 0.000 2.188 115 N HA -0.112 4.618 4.740 -0.015 0.000 0.184 115 N C 1.866 177.177 175.510 -0.331 0.000 1.018 115 N CA 0.894 53.796 53.050 -0.247 0.000 0.858 115 N CB -0.278 38.073 38.487 -0.227 0.000 0.989 115 N HN -0.037 nan 8.380 nan 0.000 0.426 116 V N 1.734 121.389 119.914 -0.431 0.000 2.307 116 V HA -0.172 3.939 4.120 -0.015 0.000 0.245 116 V C 2.497 178.374 176.094 -0.362 0.000 1.045 116 V CA 1.751 63.731 62.300 -0.534 0.000 1.024 116 V CB -1.021 30.424 31.823 -0.629 0.000 0.651 116 V HN 0.266 nan 8.190 nan 0.000 0.449 117 A N 0.110 122.737 122.820 -0.321 0.000 1.908 117 A HA -0.185 4.125 4.320 -0.015 0.000 0.218 117 A C 2.428 179.882 177.584 -0.218 0.000 1.181 117 A CA 2.371 54.260 52.037 -0.247 0.000 0.627 117 A CB -0.838 18.037 19.000 -0.210 0.000 0.818 117 A HN 0.585 nan 8.150 nan 0.000 0.445 118 A N -0.324 122.373 122.820 -0.204 0.000 1.877 118 A HA -0.167 4.144 4.320 -0.015 0.000 0.216 118 A C 2.122 179.605 177.584 -0.168 0.000 1.186 118 A CA 1.857 53.793 52.037 -0.168 0.000 0.620 118 A CB -0.481 18.430 19.000 -0.148 0.000 0.822 118 A HN 0.539 nan 8.150 nan 0.000 0.443 119 K N -0.391 119.900 120.400 -0.181 0.000 2.063 119 K HA -0.075 4.236 4.320 -0.015 0.000 0.208 119 K C 1.858 178.358 176.600 -0.166 0.000 1.048 119 K CA 1.503 57.708 56.287 -0.135 0.000 0.928 119 K CB -0.396 32.035 32.500 -0.114 0.000 0.713 119 K HN 0.482 nan 8.250 nan 0.000 0.442 120 L N 0.285 121.360 121.223 -0.246 0.000 2.093 120 L HA -0.119 4.212 4.340 -0.015 0.000 0.208 120 L C 2.496 179.093 176.870 -0.455 0.000 1.085 120 L CA 0.754 55.301 54.840 -0.488 0.000 0.755 120 L CB -0.314 41.391 42.059 -0.591 0.000 0.904 120 L HN 0.081 nan 8.230 nan 0.000 0.435 121 R N 1.081 121.408 120.500 -0.289 0.000 2.152 121 R HA -0.164 4.167 4.340 -0.015 0.000 0.232 121 R C 1.826 178.022 176.300 -0.174 0.000 1.117 121 R CA 1.358 57.330 56.100 -0.212 0.000 0.981 121 R CB -0.349 29.858 30.300 -0.154 0.000 0.870 121 R HN 0.410 nan 8.270 nan 0.000 0.451 122 E N -0.317 119.784 120.200 -0.164 0.000 2.418 122 E HA -0.091 4.250 4.350 -0.015 0.000 0.197 122 E C 1.132 177.668 176.600 -0.107 0.000 1.026 122 E CA 0.756 57.090 56.400 -0.111 0.000 0.862 122 E CB 0.167 29.818 29.700 -0.082 0.000 0.799 122 E HN 0.366 nan 8.360 nan 0.000 0.518 123 K N -0.256 120.033 120.400 -0.186 0.000 2.354 123 K HA 0.097 4.408 4.320 -0.015 0.000 0.194 123 K C 0.659 177.187 176.600 -0.119 0.000 1.038 123 K CA 0.314 56.513 56.287 -0.146 0.000 1.052 123 K CB 1.127 33.467 32.500 -0.268 0.000 0.861 123 K HN -0.119 nan 8.250 nan 0.000 0.535 124 T N -1.842 112.610 114.554 -0.170 0.000 2.792 124 T HA 0.517 4.858 4.350 -0.015 0.000 0.303 124 T C -1.344 173.307 174.700 -0.082 0.000 1.310 124 T CA -0.438 61.598 62.100 -0.106 0.000 1.007 124 T CB 1.886 70.714 68.868 -0.066 0.000 1.335 124 T HN -0.059 nan 8.240 nan 0.000 0.504 125 A N 0.875 123.668 122.820 -0.044 0.000 2.545 125 A HA 0.692 5.003 4.320 -0.015 0.000 0.263 125 A C 0.917 178.494 177.584 -0.011 0.000 1.202 125 A CA 0.426 52.445 52.037 -0.031 0.000 0.959 125 A CB -0.185 18.803 19.000 -0.020 0.000 1.124 125 A HN 0.999 nan 8.150 nan 0.000 0.543 126 G N 0.618 109.424 108.800 0.010 0.000 2.535 126 G HA2 0.548 4.499 3.960 -0.015 0.000 0.303 126 G HA3 0.548 4.499 3.960 -0.015 0.000 0.303 126 G C -2.709 172.224 174.900 0.055 0.000 1.237 126 G CA -1.676 43.451 45.100 0.045 0.000 0.986 126 G HN 0.105 nan 8.290 nan 0.000 0.494 127 P HA 0.246 nan 4.420 nan 0.000 0.276 127 P C -0.526 176.841 177.300 0.111 0.000 1.235 127 P CA 0.062 63.171 63.100 0.016 0.000 0.772 127 P CB 1.232 32.902 31.700 -0.050 0.000 0.871 128 I N 4.177 124.769 120.570 0.036 0.000 2.315 128 I HA 0.218 4.379 4.170 -0.015 0.000 0.291 128 I C 0.089 176.279 176.117 0.121 0.000 1.006 128 I CA -0.741 60.655 61.300 0.161 0.000 1.265 128 I CB 0.216 38.235 38.000 0.032 0.000 1.387 128 I HN 0.277 nan 8.210 nan 0.000 0.475 129 Y N 3.491 123.927 120.300 0.226 0.000 2.342 129 Y HA 0.229 4.769 4.550 -0.016 0.000 0.334 129 Y C 0.256 176.296 175.900 0.234 0.000 1.067 129 Y CA -0.837 57.397 58.100 0.224 0.000 1.128 129 Y CB 1.024 39.641 38.460 0.262 0.000 1.200 129 Y HN 0.468 nan 8.280 nan 0.000 0.464 130 D N 2.591 123.215 120.400 0.375 0.000 2.456 130 D HA 0.239 4.870 4.640 -0.015 0.000 0.219 130 D C -1.173 175.290 176.300 0.272 0.000 1.126 130 D CA -0.249 53.992 54.000 0.401 0.000 0.890 130 D CB 0.434 41.506 40.800 0.452 0.000 1.025 130 D HN 0.227 nan 8.370 nan 0.000 0.511 131 V N 4.451 124.461 119.914 0.160 0.000 2.338 131 V HA 0.126 4.236 4.120 -0.015 0.000 0.255 131 V C 0.522 176.546 176.094 -0.118 0.000 1.082 131 V CA -0.751 61.509 62.300 -0.066 0.000 0.951 131 V CB 0.613 32.281 31.823 -0.259 0.000 1.102 131 V HN 0.506 nan 8.190 nan 0.000 0.489 132 D N 4.900 125.164 120.400 -0.227 0.000 2.344 132 D HA 0.180 4.810 4.640 -0.015 0.000 0.253 132 D C 0.551 176.614 176.300 -0.394 0.000 1.255 132 D CA -0.047 53.771 54.000 -0.304 0.000 0.894 132 D CB 1.198 42.008 40.800 0.016 0.000 1.067 132 D HN 0.497 nan 8.370 nan 0.000 0.492 133 L N 4.086 125.023 121.223 -0.476 0.000 2.728 133 L HA 0.232 4.563 4.340 -0.015 0.000 0.235 133 L C 0.783 177.467 176.870 -0.310 0.000 1.197 133 L CA -0.157 54.426 54.840 -0.428 0.000 0.992 133 L CB -0.046 41.746 42.059 -0.445 0.000 1.263 133 L HN 0.012 nan 8.230 nan 0.000 0.484 134 R N 0.664 121.002 120.500 -0.271 0.000 2.207 134 R HA 0.119 4.450 4.340 -0.015 0.000 0.334 134 R C 0.761 177.012 176.300 -0.081 0.000 1.013 134 R CA -0.186 55.786 56.100 -0.214 0.000 0.858 134 R CB 1.372 31.421 30.300 -0.417 0.000 1.094 134 R HN 0.174 nan 8.270 nan 0.000 0.457 135 Q N 2.576 122.327 119.800 -0.081 0.000 2.187 135 Q HA -0.082 4.248 4.340 -0.015 0.000 0.199 135 Q C 0.264 176.279 176.000 0.024 0.000 0.957 135 Q CA 0.822 56.600 55.803 -0.041 0.000 0.857 135 Q CB 0.424 29.117 28.738 -0.075 0.000 0.929 135 Q HN 0.571 nan 8.270 nan 0.000 0.453 136 E N 1.120 121.339 120.200 0.030 0.000 2.413 136 E HA 0.039 4.379 4.350 -0.015 0.000 0.263 136 E C -0.850 175.879 176.600 0.215 0.000 1.015 136 E CA 0.079 56.533 56.400 0.090 0.000 0.916 136 E CB 0.805 30.543 29.700 0.063 0.000 0.947 136 E HN -0.023 nan 8.360 nan 0.000 0.440 137 S N 3.454 119.284 115.700 0.217 0.000 2.516 137 S HA 0.138 4.599 4.470 -0.015 0.000 0.282 137 S C 0.081 174.907 174.600 0.377 0.000 1.286 137 S CA -0.340 58.010 58.200 0.250 0.000 1.066 137 S CB -0.174 63.134 63.200 0.179 0.000 0.884 137 S HN 0.645 nan 8.310 nan 0.000 0.491 138 H N 0.270 119.430 119.070 0.149 0.000 2.990 138 H HA 0.865 5.412 4.556 -0.014 0.000 0.343 138 H C -0.002 175.334 175.328 0.013 0.000 1.270 138 H CA -0.846 55.274 56.048 0.120 0.000 1.118 138 H CB 1.234 31.010 29.762 0.025 0.000 1.861 138 H HN 0.723 nan 8.280 nan 0.000 0.544 139 G N -0.346 108.350 108.800 -0.174 0.000 2.450 139 G HA2 0.379 4.330 3.960 -0.015 0.000 0.273 139 G HA3 0.379 4.330 3.960 -0.015 0.000 0.273 139 G C -2.323 172.189 174.900 -0.647 0.000 1.221 139 G CA -0.856 44.046 45.100 -0.331 0.000 0.900 139 G HN 0.485 nan 8.290 nan 0.000 0.483 140 Y N 0.005 120.244 120.300 -0.101 0.000 2.354 140 Y HA 0.608 5.148 4.550 -0.016 0.000 0.330 140 Y C -0.151 175.651 175.900 -0.164 0.000 1.011 140 Y CA -0.697 57.341 58.100 -0.103 0.000 1.099 140 Y CB 2.139 40.567 38.460 -0.053 0.000 1.179 140 Y HN 0.312 nan 8.280 nan 0.000 0.442 141 L N 4.226 125.382 121.223 -0.111 0.000 2.276 141 L HA 0.397 4.728 4.340 -0.015 0.000 0.286 141 L C -0.463 176.358 176.870 -0.081 0.000 1.024 141 L CA -0.627 54.114 54.840 -0.166 0.000 0.826 141 L CB 1.109 42.973 42.059 -0.324 0.000 1.211 141 L HN 0.734 nan 8.230 nan 0.000 0.422 142 D N 3.220 123.585 120.400 -0.057 0.000 2.837 142 D HA -0.200 4.430 4.640 -0.015 0.000 0.230 142 D C 1.201 177.500 176.300 -0.002 0.000 1.152 142 D CA 1.430 55.411 54.000 -0.033 0.000 0.736 142 D CB -0.835 39.943 40.800 -0.037 0.000 1.084 142 D HN 1.115 nan 8.370 nan 0.000 0.429 143 G N -0.771 108.049 108.800 0.032 0.000 2.179 143 G HA2 -0.342 3.609 3.960 -0.015 0.000 0.260 143 G HA3 -0.342 3.609 3.960 -0.015 0.000 0.260 143 G C 0.406 175.392 174.900 0.143 0.000 0.977 143 G CA 0.306 45.446 45.100 0.066 0.000 0.641 143 G HN 0.552 nan 8.290 nan 0.000 0.533 144 I N 3.232 123.859 120.570 0.095 0.000 2.312 144 I HA 0.267 4.428 4.170 -0.015 0.000 0.291 144 I C -1.760 174.382 176.117 0.043 0.000 1.031 144 I CA -2.221 59.119 61.300 0.066 0.000 1.293 144 I CB 1.307 39.300 38.000 -0.011 0.000 1.403 144 I HN -0.083 nan 8.210 nan 0.000 0.484 145 P HA 0.107 nan 4.420 nan 0.000 0.276 145 P C -0.609 176.590 177.300 -0.169 0.000 1.264 145 P CA 0.096 63.069 63.100 -0.211 0.000 0.769 145 P CB 0.928 32.609 31.700 -0.031 0.000 0.840 146 V N 1.045 120.837 119.914 -0.204 0.000 3.141 146 V HA 0.929 5.040 4.120 -0.015 0.000 0.312 146 V C -0.466 175.735 176.094 0.179 0.000 1.157 146 V CA -1.175 61.123 62.300 -0.003 0.000 1.041 146 V CB 1.989 33.803 31.823 -0.016 0.000 1.071 146 V HN 0.637 nan 8.190 nan 0.000 0.441 147 S N 0.262 116.189 115.700 0.378 0.000 2.536 147 S HA 0.454 4.914 4.470 -0.015 0.000 0.271 147 S C -1.106 173.748 174.600 0.422 0.000 1.134 147 S CA -0.526 57.935 58.200 0.435 0.000 0.897 147 S CB 1.795 65.123 63.200 0.212 0.000 1.094 147 S HN 1.313 nan 8.310 nan 0.000 0.473 148 W N 4.514 125.802 121.300 -0.020 0.000 2.510 148 W HA 0.269 4.920 4.660 -0.015 0.000 0.388 148 W C -1.258 175.129 176.519 -0.221 0.000 1.092 148 W CA -0.482 56.610 57.345 -0.422 0.000 1.562 148 W CB 0.087 29.201 29.460 -0.576 0.000 1.603 148 W HN 0.816 nan 8.180 nan 0.000 0.396 149 Y N 5.033 124.925 120.300 -0.680 0.000 2.335 149 Y HA 0.469 5.010 4.550 -0.016 0.000 0.331 149 Y C 0.337 175.651 175.900 -0.978 0.000 1.094 149 Y CA 0.431 58.139 58.100 -0.653 0.000 1.253 149 Y CB 0.853 38.978 38.460 -0.559 0.000 1.203 149 Y HN 0.349 nan 8.280 nan 0.000 0.508 150 G N 4.417 112.553 108.800 -1.107 0.000 2.600 150 G HA2 0.321 4.272 3.960 -0.015 0.000 0.303 150 G HA3 0.321 4.272 3.960 -0.015 0.000 0.303 150 G C -1.343 173.078 174.900 -0.798 0.000 1.253 150 G CA -0.996 43.707 45.100 -0.663 0.000 0.974 150 G HN 0.659 nan 8.290 nan 0.000 0.483 151 E N 0.207 120.322 120.200 -0.140 0.000 2.465 151 E HA 0.080 4.421 4.350 -0.015 0.000 0.260 151 E C 0.264 176.671 176.600 -0.321 0.000 0.980 151 E CA 0.440 56.766 56.400 -0.124 0.000 0.927 151 E CB 0.534 30.247 29.700 0.022 0.000 0.934 151 E HN 0.570 nan 8.360 nan 0.000 0.459 152 R N 2.085 122.340 120.500 -0.409 0.000 3.963 152 R HA -0.229 4.102 4.340 -0.015 0.000 0.394 152 R C -0.184 175.894 176.300 -0.369 0.000 1.131 152 R CA 0.785 56.494 56.100 -0.651 0.000 1.059 152 R CB -1.429 27.789 30.300 -1.803 0.000 1.614 152 R HN 0.843 nan 8.270 nan 0.000 0.546 153 D N -1.912 118.231 120.400 -0.428 0.000 2.800 153 D HA -0.180 4.451 4.640 -0.015 0.000 0.232 153 D C -0.619 175.736 176.300 0.091 0.000 1.137 153 D CA 1.454 55.332 54.000 -0.204 0.000 0.718 153 D CB -0.699 40.215 40.800 0.189 0.000 1.084 153 D HN 0.501 nan 8.370 nan 0.000 0.432 154 W N -0.043 121.094 121.300 -0.272 0.000 2.817 154 W HA 0.717 5.367 4.660 -0.016 0.000 0.433 154 W C 1.614 178.056 176.519 -0.128 0.000 0.838 154 W CA -0.203 57.007 57.345 -0.225 0.000 2.356 154 W CB -0.801 28.406 29.460 -0.422 0.000 1.216 154 W HN 0.250 nan 8.180 nan 0.000 0.793 155 A N 0.587 123.430 122.820 0.038 0.000 2.067 155 A HA -0.149 4.161 4.320 -0.015 0.000 0.219 155 A C 1.636 179.266 177.584 0.076 0.000 1.158 155 A CA 1.452 53.505 52.037 0.027 0.000 0.661 155 A CB -0.052 18.906 19.000 -0.071 0.000 0.801 155 A HN 0.136 nan 8.150 nan 0.000 0.452 156 N N -0.670 118.059 118.700 0.048 0.000 2.234 156 N HA 0.173 4.904 4.740 -0.015 0.000 0.227 156 N C -0.223 175.267 175.510 -0.032 0.000 1.151 156 N CA -0.314 52.750 53.050 0.025 0.000 0.865 156 N CB 0.211 38.712 38.487 0.023 0.000 1.066 156 N HN 0.427 nan 8.380 nan 0.000 0.515 157 L N 0.408 121.593 121.223 -0.064 0.000 2.525 157 L HA 0.257 4.588 4.340 -0.015 0.000 0.278 157 L C 1.369 178.172 176.870 -0.112 0.000 1.218 157 L CA 1.232 55.958 54.840 -0.190 0.000 0.878 157 L CB 0.169 42.040 42.059 -0.313 0.000 1.127 157 L HN 0.434 nan 8.230 nan 0.000 0.492 158 G N 2.556 111.276 108.800 -0.133 0.000 2.253 158 G HA2 -0.282 3.669 3.960 -0.015 0.000 0.251 158 G HA3 -0.282 3.669 3.960 -0.015 0.000 0.251 158 G C 0.476 175.356 174.900 -0.033 0.000 0.998 158 G CA 0.415 45.473 45.100 -0.070 0.000 0.621 158 G HN 0.639 nan 8.290 nan 0.000 0.524 159 K N 1.600 121.982 120.400 -0.030 0.000 2.185 159 K HA 0.512 4.822 4.320 -0.015 0.000 0.271 159 K C 1.100 177.697 176.600 -0.007 0.000 1.013 159 K CA 0.265 56.548 56.287 -0.007 0.000 0.943 159 K CB 1.148 33.646 32.500 -0.003 0.000 0.998 159 K HN 0.475 nan 8.250 nan 0.000 0.468 160 S N 0.654 116.365 115.700 0.019 0.000 2.608 160 S HA -0.057 4.404 4.470 -0.015 0.000 0.261 160 S C 1.247 175.864 174.600 0.030 0.000 1.314 160 S CA -0.419 57.800 58.200 0.032 0.000 0.992 160 S CB 1.231 64.472 63.200 0.068 0.000 0.935 160 S HN 0.765 nan 8.310 nan 0.000 0.564 161 Q N -0.200 119.617 119.800 0.029 0.000 2.124 161 Q HA -0.237 4.094 4.340 -0.015 0.000 0.202 161 Q C 1.964 177.990 176.000 0.044 0.000 0.977 161 Q CA 2.011 57.820 55.803 0.011 0.000 0.850 161 Q CB -0.417 28.312 28.738 -0.014 0.000 0.901 161 Q HN 0.973 nan 8.270 nan 0.000 0.429 162 H N 0.286 119.342 119.070 -0.023 0.000 2.319 162 H HA -0.116 4.430 4.556 -0.016 0.000 0.299 162 H C 1.521 176.835 175.328 -0.022 0.000 1.092 162 H CA 2.318 58.355 56.048 -0.019 0.000 1.302 162 H CB 0.125 29.884 29.762 -0.005 0.000 1.373 162 H HN 0.394 nan 8.280 nan 0.000 0.497 163 E N -0.354 119.810 120.200 -0.059 0.000 2.107 163 E HA -0.068 4.273 4.350 -0.015 0.000 0.191 163 E C 2.402 178.947 176.600 -0.092 0.000 0.982 163 E CA 0.683 57.016 56.400 -0.111 0.000 0.809 163 E CB -0.112 29.581 29.700 -0.011 0.000 0.756 163 E HN 0.593 nan 8.360 nan 0.000 0.459 164 A N 1.426 124.216 122.820 -0.050 0.000 1.877 164 A HA -0.156 4.155 4.320 -0.015 0.000 0.216 164 A C 2.134 179.684 177.584 -0.057 0.000 1.186 164 A CA 0.954 52.971 52.037 -0.034 0.000 0.620 164 A CB -0.437 18.553 19.000 -0.017 0.000 0.822 164 A HN 0.130 nan 8.150 nan 0.000 0.443 165 L N -0.740 120.436 121.223 -0.079 0.000 2.141 165 L HA -0.151 4.180 4.340 -0.015 0.000 0.209 165 L C 2.994 179.755 176.870 -0.182 0.000 1.094 165 L CA 1.840 56.622 54.840 -0.096 0.000 0.763 165 L CB -1.571 40.447 42.059 -0.069 0.000 0.908 165 L HN 0.481 nan 8.230 nan 0.000 0.437 166 A N -0.334 122.328 122.820 -0.262 0.000 1.877 166 A HA -0.254 4.056 4.320 -0.015 0.000 0.216 166 A C 2.178 179.476 177.584 -0.477 0.000 1.186 166 A CA 1.800 53.579 52.037 -0.430 0.000 0.620 166 A CB -0.613 18.152 19.000 -0.391 0.000 0.822 166 A HN 0.471 nan 8.150 nan 0.000 0.443 167 D N -0.366 119.914 120.400 -0.200 0.000 2.104 167 D HA -0.237 4.394 4.640 -0.015 0.000 0.194 167 D C 1.902 178.156 176.300 -0.077 0.000 0.994 167 D CA 1.725 55.680 54.000 -0.074 0.000 0.830 167 D CB -0.231 40.562 40.800 -0.012 0.000 0.959 167 D HN 0.666 nan 8.370 nan 0.000 0.452 168 E N 0.421 120.580 120.200 -0.069 0.000 2.058 168 E HA -0.250 4.091 4.350 -0.015 0.000 0.194 168 E C 2.426 179.002 176.600 -0.040 0.000 0.997 168 E CA 0.928 57.317 56.400 -0.019 0.000 0.801 168 E CB -0.134 29.554 29.700 -0.020 0.000 0.746 168 E HN 0.154 nan 8.360 nan 0.000 0.450 169 R N -0.573 119.844 120.500 -0.138 0.000 2.073 169 R HA -0.179 4.152 4.340 -0.015 0.000 0.234 169 R C 2.442 178.723 176.300 -0.030 0.000 1.134 169 R CA 1.881 57.902 56.100 -0.132 0.000 0.952 169 R CB -0.249 29.908 30.300 -0.239 0.000 0.850 169 R HN 0.357 nan 8.270 nan 0.000 0.433 170 H N 0.188 119.256 119.070 -0.003 0.000 2.321 170 H HA -0.044 4.503 4.556 -0.015 0.000 0.300 170 H C 2.214 177.564 175.328 0.037 0.000 1.087 170 H CA 1.585 57.644 56.048 0.017 0.000 1.319 170 H CB -0.235 29.516 29.762 -0.019 0.000 1.379 170 H HN 0.257 nan 8.280 nan 0.000 0.501 171 R N 0.235 120.806 120.500 0.118 0.000 2.081 171 R HA -0.055 4.275 4.340 -0.015 0.000 0.235 171 R C 2.647 179.050 176.300 0.171 0.000 1.131 171 R CA 0.887 57.029 56.100 0.070 0.000 0.960 171 R CB -0.289 29.973 30.300 -0.063 0.000 0.856 171 R HN 0.218 nan 8.270 nan 0.000 0.436 172 L N -0.370 120.941 121.223 0.147 0.000 2.046 172 L HA -0.225 4.106 4.340 -0.015 0.000 0.208 172 L C 2.795 179.680 176.870 0.025 0.000 1.077 172 L CA 1.354 56.226 54.840 0.054 0.000 0.747 172 L CB -0.714 41.356 42.059 0.018 0.000 0.896 172 L HN 0.393 nan 8.230 nan 0.000 0.432 173 H N 0.339 119.406 119.070 -0.005 0.000 2.389 173 H HA -0.098 4.449 4.556 -0.016 0.000 0.299 173 H C 2.022 177.341 175.328 -0.016 0.000 1.081 173 H CA 1.337 57.376 56.048 -0.016 0.000 1.345 173 H CB 0.419 30.191 29.762 0.017 0.000 1.393 173 H HN 0.317 nan 8.280 nan 0.000 0.520 174 A N 0.600 123.402 122.820 -0.030 0.000 2.119 174 A HA 0.109 4.419 4.320 -0.015 0.000 0.217 174 A C 2.465 179.997 177.584 -0.086 0.000 1.153 174 A CA 0.992 52.987 52.037 -0.071 0.000 0.692 174 A CB -0.560 18.449 19.000 0.015 0.000 0.799 174 A HN 0.540 nan 8.150 nan 0.000 0.458 175 A N -0.889 121.881 122.820 -0.084 0.000 2.072 175 A HA 0.325 4.636 4.320 -0.015 0.000 0.216 175 A C 0.931 178.414 177.584 -0.167 0.000 1.156 175 A CA 0.059 52.041 52.037 -0.092 0.000 0.701 175 A CB -0.389 18.516 19.000 -0.158 0.000 0.816 175 A HN 0.517 nan 8.150 nan 0.000 0.458 176 L N 0.740 121.806 121.223 -0.261 0.000 2.499 176 L HA 0.111 4.441 4.340 -0.015 0.000 0.273 176 L C 0.509 177.181 176.870 -0.330 0.000 1.195 176 L CA 0.940 55.538 54.840 -0.403 0.000 0.882 176 L CB -0.712 41.025 42.059 -0.536 0.000 1.133 176 L HN 0.572 nan 8.230 nan 0.000 0.483 177 H N 1.670 120.696 119.070 -0.074 0.000 3.047 177 H HA -0.204 4.343 4.556 -0.015 0.000 0.263 177 H C 0.175 175.481 175.328 -0.036 0.000 1.168 177 H CA 1.275 57.293 56.048 -0.049 0.000 1.152 177 H CB -1.239 28.494 29.762 -0.050 0.000 1.278 177 H HN 0.660 nan 8.280 nan 0.000 0.339 178 K N 0.718 121.135 120.400 0.028 0.000 2.208 178 K HA 0.399 4.710 4.320 -0.015 0.000 0.247 178 K C -0.199 176.424 176.600 0.039 0.000 0.953 178 K CA -0.419 55.888 56.287 0.034 0.000 0.837 178 K CB 1.539 34.049 32.500 0.017 0.000 1.131 178 K HN -0.032 nan 8.250 nan 0.000 0.431 179 T N 2.396 116.987 114.554 0.061 0.000 2.794 179 T HA 0.272 4.612 4.350 -0.015 0.000 0.296 179 T C -0.401 174.372 174.700 0.121 0.000 0.949 179 T CA -0.615 61.531 62.100 0.078 0.000 1.101 179 T CB 0.493 69.408 68.868 0.078 0.000 0.905 179 T HN 0.404 nan 8.240 nan 0.000 0.516 180 V N 1.728 121.719 119.914 0.128 0.000 3.001 180 V HA 0.721 4.832 4.120 -0.015 0.000 0.314 180 V C -1.424 174.842 176.094 0.287 0.000 1.099 180 V CA -1.323 61.107 62.300 0.217 0.000 0.989 180 V CB 1.860 33.735 31.823 0.087 0.000 1.040 180 V HN 0.700 nan 8.190 nan 0.000 0.434 181 Y N 3.662 124.113 120.300 0.251 0.000 2.356 181 Y HA 0.758 5.299 4.550 -0.015 0.000 0.334 181 Y C -0.668 175.384 175.900 0.252 0.000 0.958 181 Y CA -1.768 56.456 58.100 0.207 0.000 1.196 181 Y CB 1.035 39.612 38.460 0.195 0.000 1.137 181 Y HN 0.701 nan 8.280 nan 0.000 0.485 182 I N 6.224 126.694 120.570 -0.166 0.000 2.354 182 I HA 0.765 4.926 4.170 -0.015 0.000 0.292 182 I C -0.362 175.510 176.117 -0.410 0.000 0.989 182 I CA -0.709 60.462 61.300 -0.215 0.000 1.188 182 I CB 1.264 39.220 38.000 -0.074 0.000 1.342 182 I HN 0.763 nan 8.210 nan 0.000 0.457 183 A N 8.406 130.975 122.820 -0.420 0.000 2.549 183 A HA 0.867 5.178 4.320 -0.015 0.000 0.297 183 A C -2.905 174.580 177.584 -0.165 0.000 1.061 183 A CA -1.366 50.488 52.037 -0.305 0.000 0.690 183 A CB 2.023 20.768 19.000 -0.425 0.000 1.287 183 A HN 0.416 nan 8.150 nan 0.000 0.402 184 P HA 0.500 nan 4.420 nan 0.000 0.279 184 P C -0.833 176.415 177.300 -0.086 0.000 1.252 184 P CA -0.331 62.718 63.100 -0.085 0.000 0.811 184 P CB 0.951 32.623 31.700 -0.045 0.000 1.035 185 L N 1.166 122.315 121.223 -0.124 0.000 2.326 185 L HA 0.511 4.842 4.340 -0.015 0.000 0.278 185 L C 1.441 178.277 176.870 -0.057 0.000 1.092 185 L CA 0.123 54.895 54.840 -0.114 0.000 0.810 185 L CB 0.996 42.916 42.059 -0.230 0.000 1.153 185 L HN 0.617 nan 8.230 nan 0.000 0.439 186 G N 1.817 110.602 108.800 -0.024 0.000 2.710 186 G HA2 0.142 4.093 3.960 -0.015 0.000 0.198 186 G HA3 0.142 4.093 3.960 -0.015 0.000 0.198 186 G C -0.368 174.508 174.900 -0.041 0.000 1.797 186 G CA -0.405 44.681 45.100 -0.024 0.000 0.759 186 G HN 0.419 nan 8.290 nan 0.000 0.808 187 K N 1.535 121.908 120.400 -0.045 0.000 2.430 187 K HA 0.076 4.387 4.320 -0.015 0.000 0.280 187 K C -0.233 176.342 176.600 -0.042 0.000 1.063 187 K CA 0.079 56.291 56.287 -0.125 0.000 1.071 187 K CB -0.181 32.293 32.500 -0.042 0.000 0.899 187 K HN 0.529 nan 8.250 nan 0.000 0.473 188 H N 3.443 122.540 119.070 0.044 0.000 2.713 188 H HA -0.160 4.387 4.556 -0.015 0.000 0.311 188 H C -0.150 175.222 175.328 0.073 0.000 1.175 188 H CA 0.735 56.816 56.048 0.055 0.000 1.143 188 H CB -0.802 28.984 29.762 0.040 0.000 1.434 188 H HN 0.753 nan 8.280 nan 0.000 0.418 189 K N -1.789 118.684 120.400 0.121 0.000 3.071 189 K HA -0.167 4.143 4.320 -0.015 0.000 0.265 189 K C 0.165 176.861 176.600 0.160 0.000 1.060 189 K CA 0.689 57.045 56.287 0.115 0.000 0.767 189 K CB -1.300 31.325 32.500 0.208 0.000 1.241 189 K HN 0.521 nan 8.250 nan 0.000 0.486 190 L N 0.182 121.485 121.223 0.132 0.000 2.342 190 L HA 0.411 4.741 4.340 -0.015 0.000 0.271 190 L C -2.054 174.893 176.870 0.128 0.000 1.008 190 L CA -2.415 52.526 54.840 0.169 0.000 0.818 190 L CB 1.709 43.846 42.059 0.130 0.000 1.296 190 L HN -0.219 nan 8.230 nan 0.000 0.427 191 P HA -0.061 nan 4.420 nan 0.000 0.263 191 P C -1.062 176.327 177.300 0.149 0.000 1.168 191 P CA 0.442 63.641 63.100 0.164 0.000 0.759 191 P CB 0.353 32.243 31.700 0.317 0.000 0.782 192 E N 2.516 122.784 120.200 0.114 0.000 2.409 192 E HA 0.433 4.774 4.350 -0.015 0.000 0.259 192 E C 0.413 177.077 176.600 0.107 0.000 0.932 192 E CA -0.283 56.176 56.400 0.099 0.000 0.809 192 E CB 0.396 30.127 29.700 0.051 0.000 1.341 192 E HN 0.635 nan 8.360 nan 0.000 0.405 193 G N 3.023 111.912 108.800 0.149 0.000 2.531 193 G HA2 -0.030 3.921 3.960 -0.015 0.000 0.274 193 G HA3 -0.030 3.921 3.960 -0.015 0.000 0.274 193 G C 0.666 175.693 174.900 0.210 0.000 1.159 193 G CA -0.120 45.069 45.100 0.147 0.000 0.969 193 G HN 1.643 nan 8.290 nan 0.000 0.554 194 G N -0.810 108.065 108.800 0.125 0.000 2.466 194 G HA2 0.511 4.462 3.960 -0.015 0.000 0.218 194 G HA3 0.511 4.462 3.960 -0.015 0.000 0.218 194 G C -0.233 174.748 174.900 0.136 0.000 1.237 194 G CA 1.154 46.308 45.100 0.089 0.000 0.954 194 G HN 2.617 nan 8.290 nan 0.000 0.580 195 E N -2.337 117.950 120.200 0.145 0.000 2.430 195 E HA 0.671 5.012 4.350 -0.015 0.000 0.279 195 E C -1.462 175.273 176.600 0.226 0.000 1.003 195 E CA -1.155 55.338 56.400 0.156 0.000 0.801 195 E CB 2.156 31.903 29.700 0.078 0.000 1.313 195 E HN 0.969 nan 8.360 nan 0.000 0.459 196 V N 1.218 121.241 119.914 0.183 0.000 2.540 196 V HA 0.678 4.789 4.120 -0.015 0.000 0.302 196 V C -0.382 175.774 176.094 0.104 0.000 1.035 196 V CA -0.617 61.791 62.300 0.180 0.000 0.873 196 V CB 1.216 33.131 31.823 0.153 0.000 0.992 196 V HN 0.793 nan 8.190 nan 0.000 0.428 197 R N 3.042 123.594 120.500 0.087 0.000 2.710 197 R HA 0.649 4.980 4.340 -0.015 0.000 0.270 197 R C -1.084 175.239 176.300 0.038 0.000 1.021 197 R CA -1.095 55.034 56.100 0.049 0.000 0.889 197 R CB 2.208 32.523 30.300 0.026 0.000 1.243 197 R HN 0.510 nan 8.270 nan 0.000 0.464 198 R N 1.928 122.446 120.500 0.030 0.000 2.230 198 R HA 0.243 4.574 4.340 -0.015 0.000 0.337 198 R C -0.508 175.799 176.300 0.011 0.000 1.063 198 R CA -0.498 55.619 56.100 0.029 0.000 0.935 198 R CB 1.097 31.421 30.300 0.041 0.000 1.121 198 R HN 0.467 nan 8.270 nan 0.000 0.486 199 V N 5.114 125.013 119.914 -0.025 0.000 2.617 199 V HA -0.093 4.018 4.120 -0.015 0.000 0.304 199 V C 0.913 176.968 176.094 -0.066 0.000 1.040 199 V CA 0.548 62.804 62.300 -0.074 0.000 1.149 199 V CB 1.265 33.002 31.823 -0.144 0.000 0.914 199 V HN 0.814 nan 8.190 nan 0.000 0.487 200 Q N 2.746 122.513 119.800 -0.055 0.000 2.316 200 Q HA 0.253 4.584 4.340 -0.015 0.000 0.235 200 Q C 0.505 176.455 176.000 -0.083 0.000 0.863 200 Q CA 0.331 56.121 55.803 -0.023 0.000 0.939 200 Q CB 0.885 29.639 28.738 0.027 0.000 1.108 200 Q HN 0.796 nan 8.270 nan 0.000 0.522 201 K N 0.106 120.446 120.400 -0.100 0.000 2.501 201 K HA 0.523 4.834 4.320 -0.015 0.000 0.252 201 K C -1.597 174.939 176.600 -0.106 0.000 0.934 201 K CA -0.409 55.822 56.287 -0.094 0.000 0.797 201 K CB 2.182 34.649 32.500 -0.054 0.000 1.270 201 K HN -0.226 nan 8.250 nan 0.000 0.431 202 V N 3.724 123.577 119.914 -0.101 0.000 2.588 202 V HA 0.448 4.559 4.120 -0.015 0.000 0.304 202 V C -1.075 174.995 176.094 -0.040 0.000 1.042 202 V CA -0.706 61.541 62.300 -0.089 0.000 0.877 202 V CB 1.811 33.562 31.823 -0.119 0.000 0.996 202 V HN 0.830 nan 8.190 nan 0.000 0.425 203 Q N 1.503 121.308 119.800 0.008 0.000 2.359 203 Q HA 0.599 4.930 4.340 -0.015 0.000 0.274 203 Q C -0.414 175.649 176.000 0.104 0.000 1.074 203 Q CA -0.796 55.025 55.803 0.030 0.000 0.810 203 Q CB 2.875 31.614 28.738 0.002 0.000 1.342 203 Q HN 0.905 nan 8.270 nan 0.000 0.427 204 T N -2.608 111.961 114.554 0.025 0.000 2.847 204 T HA 0.179 4.520 4.350 -0.015 0.000 0.279 204 T C 0.859 175.592 174.700 0.054 0.000 0.984 204 T CA -0.576 61.521 62.100 -0.005 0.000 0.988 204 T CB 1.342 70.143 68.868 -0.112 0.000 1.040 204 T HN 0.779 nan 8.240 nan 0.000 0.528 205 E N -0.216 120.008 120.200 0.040 0.000 2.150 205 E HA -0.190 4.151 4.350 -0.015 0.000 0.193 205 E C 2.139 178.597 176.600 -0.237 0.000 0.985 205 E CA 0.794 57.302 56.400 0.179 0.000 0.814 205 E CB -0.051 29.882 29.700 0.388 0.000 0.752 205 E HN 0.808 nan 8.360 nan 0.000 0.466 206 Q N 0.504 119.864 119.800 -0.733 0.000 2.096 206 Q HA -0.242 4.089 4.340 -0.015 0.000 0.204 206 Q C 1.760 177.557 176.000 -0.338 0.000 0.982 206 Q CA 1.892 57.136 55.803 -0.931 0.000 0.850 206 Q CB 0.081 28.328 28.738 -0.818 0.000 0.901 206 Q HN 0.351 nan 8.270 nan 0.000 0.422 207 E N -0.616 119.446 120.200 -0.229 0.000 2.047 207 E HA -0.162 4.179 4.350 -0.015 0.000 0.191 207 E C 2.068 178.580 176.600 -0.148 0.000 0.987 207 E CA 1.451 57.762 56.400 -0.147 0.000 0.799 207 E CB 0.055 29.686 29.700 -0.115 0.000 0.752 207 E HN 0.195 nan 8.360 nan 0.000 0.449 208 V N 1.397 121.202 119.914 -0.182 0.000 2.490 208 V HA -0.261 3.850 4.120 -0.015 0.000 0.250 208 V C 2.267 178.281 176.094 -0.135 0.000 1.061 208 V CA 1.731 63.889 62.300 -0.237 0.000 1.064 208 V CB -0.655 30.880 31.823 -0.479 0.000 0.670 208 V HN 0.315 nan 8.190 nan 0.000 0.461 209 A N 0.015 122.802 122.820 -0.055 0.000 1.898 209 A HA -0.169 4.142 4.320 -0.015 0.000 0.216 209 A C 2.189 179.758 177.584 -0.025 0.000 1.181 209 A CA 1.556 53.606 52.037 0.022 0.000 0.620 209 A CB -0.350 18.763 19.000 0.188 0.000 0.819 209 A HN 0.543 nan 8.150 nan 0.000 0.442 210 E N 0.344 120.516 120.200 -0.047 0.000 2.072 210 E HA -0.114 4.226 4.350 -0.015 0.000 0.191 210 E C 2.221 178.779 176.600 -0.071 0.000 0.985 210 E CA 1.226 57.596 56.400 -0.050 0.000 0.801 210 E CB -0.914 28.755 29.700 -0.051 0.000 0.750 210 E HN 0.568 nan 8.360 nan 0.000 0.452 211 A N 1.400 124.166 122.820 -0.090 0.000 2.076 211 A HA -0.057 4.254 4.320 -0.015 0.000 0.220 211 A C 2.227 179.747 177.584 -0.105 0.000 1.160 211 A CA 1.825 53.802 52.037 -0.099 0.000 0.653 211 A CB -0.352 18.576 19.000 -0.120 0.000 0.801 211 A HN 0.243 nan 8.150 nan 0.000 0.455 212 A N -1.930 120.821 122.820 -0.114 0.000 2.308 212 A HA 0.451 4.762 4.320 -0.015 0.000 0.217 212 A C 1.571 179.089 177.584 -0.111 0.000 1.216 212 A CA 0.993 52.952 52.037 -0.130 0.000 0.864 212 A CB -0.759 18.140 19.000 -0.169 0.000 0.902 212 A HN 1.879 nan 8.150 nan 0.000 0.499 213 G N -0.573 108.174 108.800 -0.088 0.000 2.225 213 G HA2 -0.225 3.726 3.960 -0.015 0.000 0.264 213 G HA3 -0.225 3.726 3.960 -0.015 0.000 0.264 213 G C -0.111 174.742 174.900 -0.078 0.000 1.060 213 G CA 0.571 45.623 45.100 -0.080 0.000 0.833 213 G HN 0.424 nan 8.290 nan 0.000 0.498 214 M N -0.523 119.042 119.600 -0.059 0.000 2.395 214 M HA 0.491 4.962 4.480 -0.015 0.000 0.307 214 M C 0.764 177.053 176.300 -0.018 0.000 1.091 214 M CA -0.850 54.427 55.300 -0.038 0.000 0.919 214 M CB 1.954 34.558 32.600 0.007 0.000 1.662 214 M HN 0.158 nan 8.290 nan 0.000 0.440 215 R N 0.695 121.122 120.500 -0.122 0.000 2.707 215 R HA 0.309 4.640 4.340 -0.015 0.000 0.270 215 R C -1.274 175.123 176.300 0.162 0.000 1.083 215 R CA -0.077 55.949 56.100 -0.123 0.000 1.182 215 R CB 0.648 30.567 30.300 -0.634 0.000 1.084 215 R HN 0.549 nan 8.270 nan 0.000 0.528 216 Y N 1.076 121.455 120.300 0.131 0.000 2.425 216 Y HA 0.441 4.982 4.550 -0.016 0.000 0.344 216 Y C -1.545 174.553 175.900 0.330 0.000 0.969 216 Y CA -1.259 56.969 58.100 0.215 0.000 1.052 216 Y CB 1.265 39.807 38.460 0.136 0.000 1.215 216 Y HN 0.466 nan 8.280 nan 0.000 0.451 217 F N 6.216 125.831 119.950 -0.558 0.000 2.607 217 F HA 0.545 5.062 4.527 -0.017 0.000 0.322 217 F C -1.548 173.770 175.800 -0.803 0.000 1.176 217 F CA -0.791 56.856 58.000 -0.589 0.000 0.977 217 F CB 1.109 39.678 39.000 -0.717 0.000 1.242 217 F HN 0.523 nan 8.300 nan 0.000 0.465 218 R N 6.033 125.768 120.500 -1.276 0.000 2.393 218 R HA 0.725 5.056 4.340 -0.015 0.000 0.310 218 R C -1.721 174.083 176.300 -0.827 0.000 0.968 218 R CA -0.360 55.228 56.100 -0.853 0.000 0.867 218 R CB 0.793 30.843 30.300 -0.416 0.000 1.124 218 R HN 0.683 nan 8.270 nan 0.000 0.450 219 I N 4.074 124.305 120.570 -0.566 0.000 2.466 219 I HA 0.334 4.495 4.170 -0.015 0.000 0.279 219 I C -0.167 175.771 176.117 -0.297 0.000 1.033 219 I CA -0.910 60.128 61.300 -0.437 0.000 1.123 219 I CB 2.029 39.729 38.000 -0.501 0.000 1.237 219 I HN 0.793 nan 8.210 nan 0.000 0.460 220 A N 5.679 128.378 122.820 -0.203 0.000 3.030 220 A HA 0.554 4.865 4.320 -0.015 0.000 0.273 220 A C 0.688 178.194 177.584 -0.130 0.000 1.841 220 A CA -0.072 51.885 52.037 -0.133 0.000 1.479 220 A CB -0.563 18.386 19.000 -0.086 0.000 1.048 220 A HN 0.706 nan 8.150 nan 0.000 0.612 221 A N 1.857 124.583 122.820 -0.156 0.000 2.301 221 A HA 0.640 4.950 4.320 -0.015 0.000 0.312 221 A C 0.604 178.103 177.584 -0.142 0.000 1.182 221 A CA -0.322 51.630 52.037 -0.141 0.000 0.826 221 A CB 0.280 19.210 19.000 -0.116 0.000 1.134 221 A HN 0.515 nan 8.150 nan 0.000 0.501 222 T N 2.159 116.615 114.554 -0.162 0.000 2.884 222 T HA 0.207 4.547 4.350 -0.015 0.000 0.298 222 T C -0.026 174.612 174.700 -0.104 0.000 0.998 222 T CA 0.013 62.010 62.100 -0.172 0.000 1.124 222 T CB 0.394 69.055 68.868 -0.345 0.000 0.931 222 T HN 0.649 nan 8.240 nan 0.000 0.531 223 D N 0.692 121.085 120.400 -0.011 0.000 2.423 223 D HA 0.111 4.742 4.640 -0.015 0.000 0.238 223 D C 0.955 177.298 176.300 0.071 0.000 1.142 223 D CA 0.567 54.507 54.000 -0.099 0.000 0.884 223 D CB 0.249 40.923 40.800 -0.209 0.000 1.199 223 D HN 0.851 nan 8.370 nan 0.000 0.438 224 H N -2.323 116.803 119.070 0.093 0.000 3.641 224 H HA -0.211 4.335 4.556 -0.018 0.000 0.193 224 H C 0.250 175.552 175.328 -0.043 0.000 1.013 224 H CA 1.060 57.123 56.048 0.025 0.000 1.212 224 H CB -1.534 28.346 29.762 0.197 0.000 1.089 224 H HN 0.194 nan 8.280 nan 0.000 0.339 225 V N -4.180 115.758 119.914 0.041 0.000 3.074 225 V HA 0.395 4.505 4.120 -0.015 0.000 0.314 225 V C 0.052 176.181 176.094 0.057 0.000 1.117 225 V CA -1.009 61.306 62.300 0.025 0.000 1.014 225 V CB 2.184 33.926 31.823 -0.135 0.000 1.057 225 V HN 0.358 nan 8.190 nan 0.000 0.438 226 W N 2.747 124.036 121.300 -0.019 0.000 2.251 226 W HA 0.395 5.043 4.660 -0.019 0.000 0.327 226 W C -2.570 173.887 176.519 -0.104 0.000 1.361 226 W CA -1.535 55.763 57.345 -0.078 0.000 1.234 226 W CB 0.965 30.402 29.460 -0.039 0.000 1.212 226 W HN 0.502 nan 8.180 nan 0.000 0.557 227 P HA -0.067 nan 4.420 nan 0.000 0.262 227 P C 0.059 177.058 177.300 -0.501 0.000 1.182 227 P CA 0.760 63.398 63.100 -0.770 0.000 0.761 227 P CB 0.524 31.618 31.700 -1.011 0.000 0.795 228 T N 1.795 116.253 114.554 -0.160 0.000 2.795 228 T HA 0.093 4.433 4.350 -0.015 0.000 0.314 228 T C -1.745 173.046 174.700 0.151 0.000 1.069 228 T CA -1.202 60.918 62.100 0.033 0.000 1.071 228 T CB -0.144 68.733 68.868 0.014 0.000 0.988 228 T HN 0.186 nan 8.240 nan 0.000 0.543 229 P HA -0.046 nan 4.420 nan 0.000 0.218 229 P C 1.239 178.711 177.300 0.286 0.000 1.148 229 P CA 0.957 64.285 63.100 0.381 0.000 0.822 229 P CB 0.051 31.855 31.700 0.173 0.000 0.784 230 E N -0.826 119.470 120.200 0.160 0.000 2.047 230 E HA -0.147 4.193 4.350 -0.015 0.000 0.191 230 E C 1.894 178.566 176.600 0.121 0.000 0.987 230 E CA 1.027 57.502 56.400 0.124 0.000 0.799 230 E CB -0.901 28.842 29.700 0.072 0.000 0.752 230 E HN 0.219 nan 8.360 nan 0.000 0.449 231 N N 0.554 119.301 118.700 0.079 0.000 2.061 231 N HA -0.160 4.571 4.740 -0.015 0.000 0.193 231 N C 1.918 177.527 175.510 0.164 0.000 1.030 231 N CA 1.177 54.270 53.050 0.071 0.000 0.856 231 N CB -0.260 38.239 38.487 0.020 0.000 1.023 231 N HN 0.212 nan 8.380 nan 0.000 0.424 232 I N 1.001 121.641 120.570 0.117 0.000 2.315 232 I HA -0.205 3.956 4.170 -0.015 0.000 0.248 232 I C 1.546 177.798 176.117 0.225 0.000 1.117 232 I CA 0.970 62.324 61.300 0.090 0.000 1.404 232 I CB -0.237 37.584 38.000 -0.299 0.000 1.071 232 I HN -0.043 nan 8.210 nan 0.000 0.419 233 D N 0.733 121.290 120.400 0.263 0.000 2.123 233 D HA -0.219 4.412 4.640 -0.015 0.000 0.196 233 D C 2.191 178.625 176.300 0.224 0.000 0.992 233 D CA 1.198 55.346 54.000 0.246 0.000 0.833 233 D CB -0.231 40.704 40.800 0.225 0.000 0.954 233 D HN 0.273 nan 8.370 nan 0.000 0.455 234 R N -0.370 120.271 120.500 0.235 0.000 2.081 234 R HA -0.153 4.178 4.340 -0.015 0.000 0.235 234 R C 2.250 178.786 176.300 0.392 0.000 1.131 234 R CA 1.016 57.283 56.100 0.278 0.000 0.960 234 R CB -0.657 29.775 30.300 0.220 0.000 0.856 234 R HN 0.172 nan 8.270 nan 0.000 0.436 235 F N 1.402 121.507 119.950 0.259 0.000 2.134 235 F HA -0.069 4.450 4.527 -0.013 0.000 0.299 235 F C 1.733 177.710 175.800 0.296 0.000 1.097 235 F CA 1.359 59.550 58.000 0.319 0.000 1.264 235 F CB -0.285 38.889 39.000 0.291 0.000 1.001 235 F HN -0.005 nan 8.300 nan 0.000 0.479 236 L N -0.012 121.222 121.223 0.018 0.000 2.046 236 L HA -0.200 4.131 4.340 -0.015 0.000 0.208 236 L C 2.806 179.632 176.870 -0.074 0.000 1.077 236 L CA 1.255 56.020 54.840 -0.125 0.000 0.747 236 L CB -1.249 40.821 42.059 0.017 0.000 0.896 236 L HN 0.247 nan 8.230 nan 0.000 0.432 237 A N -0.228 122.613 122.820 0.034 0.000 1.933 237 A HA -0.264 4.047 4.320 -0.015 0.000 0.218 237 A C 2.185 179.742 177.584 -0.045 0.000 1.175 237 A CA 1.500 53.556 52.037 0.031 0.000 0.628 237 A CB -0.808 18.252 19.000 0.099 0.000 0.814 237 A HN 0.470 nan 8.150 nan 0.000 0.444 238 F N -1.151 118.648 119.950 -0.252 0.000 2.186 238 F HA -0.151 4.366 4.527 -0.016 0.000 0.299 238 F C 2.056 177.559 175.800 -0.495 0.000 1.090 238 F CA 1.800 59.497 58.000 -0.504 0.000 1.307 238 F CB -0.306 38.148 39.000 -0.910 0.000 1.019 238 F HN 0.341 nan 8.300 nan 0.000 0.489 239 Y N 1.615 121.471 120.300 -0.739 0.000 2.163 239 Y HA -0.128 4.413 4.550 -0.015 0.000 0.288 239 Y C 2.416 177.995 175.900 -0.535 0.000 1.136 239 Y CA 1.831 59.465 58.100 -0.777 0.000 1.147 239 Y CB -0.493 37.523 38.460 -0.740 0.000 0.987 239 Y HN -0.049 nan 8.280 nan 0.000 0.509 240 R N -1.358 118.947 120.500 -0.326 0.000 2.241 240 R HA -0.119 4.212 4.340 -0.015 0.000 0.224 240 R C 2.089 178.200 176.300 -0.315 0.000 1.101 240 R CA 1.451 57.392 56.100 -0.265 0.000 0.995 240 R CB -0.415 29.829 30.300 -0.093 0.000 0.870 240 R HN 0.229 nan 8.270 nan 0.000 0.463 241 T N 0.244 114.565 114.554 -0.388 0.000 3.057 241 T HA 0.211 4.552 4.350 -0.015 0.000 0.254 241 T C 0.554 175.020 174.700 -0.391 0.000 1.094 241 T CA -0.157 61.751 62.100 -0.321 0.000 1.088 241 T CB 0.167 68.878 68.868 -0.262 0.000 0.934 241 T HN -0.011 nan 8.240 nan 0.000 0.497 242 L N 3.710 124.569 121.223 -0.606 0.000 2.485 242 L HA 0.258 4.588 4.340 -0.015 0.000 0.275 242 L C -1.612 175.057 176.870 -0.336 0.000 1.207 242 L CA -1.578 52.922 54.840 -0.566 0.000 0.855 242 L CB 0.115 41.698 42.059 -0.793 0.000 1.114 242 L HN 0.168 nan 8.230 nan 0.000 0.485 243 P HA 0.008 nan 4.420 nan 0.000 0.276 243 P C -0.088 177.151 177.300 -0.102 0.000 1.252 243 P CA -0.539 62.499 63.100 -0.103 0.000 0.802 243 P CB 0.837 32.522 31.700 -0.025 0.000 1.035 244 Q N 1.027 120.787 119.800 -0.066 0.000 2.152 244 Q HA -0.215 4.116 4.340 -0.015 0.000 0.206 244 Q C 0.703 176.723 176.000 0.035 0.000 0.985 244 Q CA 2.175 57.956 55.803 -0.036 0.000 0.863 244 Q CB -0.182 28.549 28.738 -0.011 0.000 0.904 244 Q HN 0.493 nan 8.270 nan 0.000 0.422 245 D N -0.497 119.935 120.400 0.054 0.000 2.336 245 D HA 0.158 4.789 4.640 -0.015 0.000 0.228 245 D C -0.257 176.117 176.300 0.123 0.000 1.120 245 D CA 0.201 54.261 54.000 0.099 0.000 0.839 245 D CB -0.148 40.689 40.800 0.061 0.000 0.932 245 D HN 0.293 nan 8.370 nan 0.000 0.509 246 A N 0.566 123.451 122.820 0.108 0.000 2.477 246 A HA 0.274 4.585 4.320 -0.015 0.000 0.246 246 A C -0.435 177.295 177.584 0.244 0.000 1.078 246 A CA -0.532 51.617 52.037 0.185 0.000 0.770 246 A CB 0.220 19.251 19.000 0.051 0.000 1.011 246 A HN 0.451 nan 8.150 nan 0.000 0.494 247 W N 4.536 125.937 121.300 0.168 0.000 2.376 247 W HA 0.535 5.184 4.660 -0.018 0.000 0.312 247 W C -1.842 174.797 176.519 0.200 0.000 1.060 247 W CA -0.877 56.568 57.345 0.168 0.000 1.221 247 W CB 1.174 30.702 29.460 0.114 0.000 1.281 247 W HN 0.528 nan 8.180 nan 0.000 0.456 248 L N 6.360 127.612 121.223 0.048 0.000 2.265 248 L HA 0.146 4.477 4.340 -0.015 0.000 0.289 248 L C -0.398 176.483 176.870 0.019 0.000 1.033 248 L CA -0.769 54.062 54.840 -0.014 0.000 0.814 248 L CB 1.057 42.924 42.059 -0.320 0.000 1.203 248 L HN 0.372 nan 8.230 nan 0.000 0.423 249 H N 3.710 122.857 119.070 0.129 0.000 2.661 249 H HA 0.418 4.964 4.556 -0.016 0.000 0.290 249 H C -0.947 174.457 175.328 0.127 0.000 1.082 249 H CA -0.434 55.763 56.048 0.248 0.000 1.234 249 H CB 0.358 30.347 29.762 0.377 0.000 1.387 249 H HN 0.234 nan 8.280 nan 0.000 0.476 250 F N 3.977 123.831 119.950 -0.160 0.000 2.375 250 F HA 0.319 4.837 4.527 -0.015 0.000 0.333 250 F C 0.488 176.220 175.800 -0.113 0.000 1.104 250 F CA -0.027 57.898 58.000 -0.124 0.000 1.149 250 F CB 0.845 39.775 39.000 -0.117 0.000 1.190 250 F HN 0.764 nan 8.300 nan 0.000 0.533 251 H N -0.074 119.080 119.070 0.140 0.000 3.068 251 H HA 0.636 5.182 4.556 -0.017 0.000 0.342 251 H C -1.173 174.175 175.328 0.033 0.000 1.284 251 H CA -1.639 54.487 56.048 0.130 0.000 1.181 251 H CB 0.881 30.841 29.762 0.331 0.000 1.898 251 H HN 0.831 nan 8.280 nan 0.000 0.540 252 C N 1.407 120.721 119.300 0.024 0.000 3.387 252 C HA 0.619 5.070 4.460 -0.015 0.000 0.361 252 C C 1.522 176.522 174.990 0.017 0.000 3.137 252 C CA -0.016 58.944 59.018 -0.097 0.000 1.405 252 C CB 1.191 28.867 27.740 -0.106 0.000 3.576 252 C HN 1.060 nan 8.230 nan 0.000 0.496 253 E N 1.253 121.420 120.200 -0.055 0.000 2.006 253 E HA 0.030 4.371 4.350 -0.015 0.000 0.192 253 E C 2.011 178.618 176.600 0.012 0.000 0.993 253 E CA 2.442 58.817 56.400 -0.041 0.000 0.808 253 E CB -0.598 29.074 29.700 -0.047 0.000 0.764 253 E HN 0.800 nan 8.360 nan 0.000 0.449 254 A N -0.970 121.864 122.820 0.024 0.000 2.081 254 A HA 0.346 4.657 4.320 -0.015 0.000 0.214 254 A C 1.769 179.413 177.584 0.100 0.000 1.158 254 A CA 1.000 53.074 52.037 0.062 0.000 0.724 254 A CB -0.460 18.578 19.000 0.065 0.000 0.826 254 A HN 0.630 nan 8.150 nan 0.000 0.463 255 G N -1.721 107.136 108.800 0.094 0.000 2.149 255 G HA2 -0.206 3.745 3.960 -0.015 0.000 0.235 255 G HA3 -0.206 3.745 3.960 -0.015 0.000 0.235 255 G C 0.610 175.586 174.900 0.126 0.000 1.018 255 G CA 0.537 45.717 45.100 0.133 0.000 0.728 255 G HN 0.738 nan 8.290 nan 0.000 0.508 256 V N -0.317 119.658 119.914 0.101 0.000 3.097 256 V HA 0.408 4.519 4.120 -0.015 0.000 0.223 256 V C 2.885 179.028 176.094 0.080 0.000 1.199 256 V CA 2.019 64.398 62.300 0.131 0.000 1.260 256 V CB -1.019 30.902 31.823 0.163 0.000 1.155 256 V HN 0.567 nan 8.190 nan 0.000 0.509 257 G N 0.556 109.346 108.800 -0.017 0.000 2.736 257 G HA2 -0.247 3.703 3.960 -0.015 0.000 0.214 257 G HA3 -0.247 3.703 3.960 -0.015 0.000 0.214 257 G C 1.474 176.394 174.900 0.034 0.000 1.327 257 G CA 1.238 46.304 45.100 -0.057 0.000 0.818 257 G HN 0.434 nan 8.290 nan 0.000 0.611 258 K N -0.297 120.078 120.400 -0.041 0.000 2.147 258 K HA -0.050 4.260 4.320 -0.015 0.000 0.205 258 K C 2.823 179.405 176.600 -0.029 0.000 1.049 258 K CA 1.480 57.729 56.287 -0.063 0.000 0.936 258 K CB -0.289 32.175 32.500 -0.060 0.000 0.722 258 K HN 0.256 nan 8.250 nan 0.000 0.446 259 T N 0.532 115.077 114.554 -0.015 0.000 2.746 259 T HA -0.116 4.225 4.350 -0.015 0.000 0.267 259 T C 1.872 176.527 174.700 -0.075 0.000 1.039 259 T CA 1.758 63.845 62.100 -0.021 0.000 1.142 259 T CB -0.266 68.638 68.868 0.059 0.000 0.866 259 T HN 0.269 nan 8.240 nan 0.000 0.444 260 T N 1.848 116.422 114.554 0.032 0.000 2.821 260 T HA 0.073 4.414 4.350 -0.015 0.000 0.267 260 T C 2.400 177.029 174.700 -0.119 0.000 1.046 260 T CA 0.950 63.095 62.100 0.076 0.000 1.139 260 T CB -0.480 68.592 68.868 0.339 0.000 0.871 260 T HN 0.406 nan 8.240 nan 0.000 0.454 261 A N 1.158 123.803 122.820 -0.291 0.000 1.883 261 A HA -0.050 4.261 4.320 -0.015 0.000 0.217 261 A C 1.943 178.986 177.584 -0.902 0.000 1.186 261 A CA 1.471 53.044 52.037 -0.773 0.000 0.624 261 A CB -1.043 17.385 19.000 -0.954 0.000 0.822 261 A HN 0.469 nan 8.150 nan 0.000 0.444 262 F N -0.669 118.760 119.950 -0.868 0.000 2.259 262 F HA -0.046 4.470 4.527 -0.017 0.000 0.298 262 F C 2.519 177.619 175.800 -1.167 0.000 1.088 262 F CA 1.345 58.604 58.000 -1.235 0.000 1.358 262 F CB -0.368 37.662 39.000 -1.616 0.000 1.040 262 F HN 0.106 nan 8.300 nan 0.000 0.505 263 M N -0.888 118.270 119.600 -0.735 0.000 2.175 263 M HA -0.185 4.286 4.480 -0.015 0.000 0.264 263 M C 2.157 178.329 176.300 -0.212 0.000 1.063 263 M CA 1.156 56.227 55.300 -0.381 0.000 1.119 263 M CB -0.465 32.046 32.600 -0.149 0.000 1.377 263 M HN -0.022 nan 8.290 nan 0.000 0.415 264 V N 0.430 120.197 119.914 -0.245 0.000 2.307 264 V HA -0.280 3.831 4.120 -0.015 0.000 0.245 264 V C 2.333 178.338 176.094 -0.148 0.000 1.045 264 V CA 1.749 63.959 62.300 -0.150 0.000 1.024 264 V CB -0.488 31.234 31.823 -0.168 0.000 0.651 264 V HN 0.491 nan 8.190 nan 0.000 0.449 265 M N -0.429 118.958 119.600 -0.356 0.000 2.108 265 M HA -0.200 4.271 4.480 -0.015 0.000 0.261 265 M C 2.251 178.527 176.300 -0.040 0.000 1.066 265 M CA 2.297 57.396 55.300 -0.334 0.000 1.107 265 M CB -0.814 31.223 32.600 -0.939 0.000 1.356 265 M HN 0.381 nan 8.290 nan 0.000 0.406 266 T N -0.273 114.252 114.554 -0.047 0.000 2.746 266 T HA -0.168 4.172 4.350 -0.015 0.000 0.267 266 T C 1.461 176.186 174.700 0.043 0.000 1.039 266 T CA 1.546 63.689 62.100 0.071 0.000 1.142 266 T CB -0.403 68.644 68.868 0.299 0.000 0.866 266 T HN 0.359 nan 8.240 nan 0.000 0.444 267 D N 0.960 121.383 120.400 0.039 0.000 2.123 267 D HA -0.057 4.573 4.640 -0.015 0.000 0.196 267 D C 2.111 178.455 176.300 0.073 0.000 0.992 267 D CA 1.150 55.181 54.000 0.052 0.000 0.833 267 D CB -0.212 40.616 40.800 0.047 0.000 0.954 267 D HN 0.360 nan 8.370 nan 0.000 0.455 268 M N -0.445 119.217 119.600 0.103 0.000 2.117 268 M HA -0.126 4.345 4.480 -0.015 0.000 0.262 268 M C 2.470 178.809 176.300 0.066 0.000 1.065 268 M CA 0.941 56.325 55.300 0.140 0.000 1.114 268 M CB -0.212 32.536 32.600 0.247 0.000 1.361 268 M HN 0.036 nan 8.290 nan 0.000 0.408 269 L N -0.083 121.156 121.223 0.027 0.000 2.017 269 L HA -0.220 4.111 4.340 -0.015 0.000 0.208 269 L C 2.571 179.465 176.870 0.040 0.000 1.073 269 L CA 1.437 56.240 54.840 -0.062 0.000 0.745 269 L CB -0.530 41.268 42.059 -0.435 0.000 0.894 269 L HN 0.278 nan 8.230 nan 0.000 0.432 270 K N -0.355 120.090 120.400 0.075 0.000 2.228 270 K HA -0.020 4.290 4.320 -0.015 0.000 0.202 270 K C 0.149 176.792 176.600 0.073 0.000 1.051 270 K CA 0.713 57.082 56.287 0.137 0.000 0.960 270 K CB 0.341 32.932 32.500 0.151 0.000 0.743 270 K HN 0.271 nan 8.250 nan 0.000 0.458 271 N N 1.104 119.839 118.700 0.058 0.000 2.757 271 N HA 0.105 4.835 4.740 -0.015 0.000 0.296 271 N C -2.381 173.161 175.510 0.053 0.000 1.874 271 N CA -0.962 52.117 53.050 0.048 0.000 0.885 271 N CB 1.545 40.060 38.487 0.047 0.000 1.242 271 N HN 0.135 nan 8.380 nan 0.000 0.488 272 P HA -0.129 nan 4.420 nan 0.000 0.221 272 P C 1.177 178.479 177.300 0.002 0.000 1.145 272 P CA 1.131 64.221 63.100 -0.016 0.000 0.795 272 P CB 0.339 32.003 31.700 -0.060 0.000 0.775 273 S N -1.568 114.147 115.700 0.024 0.000 2.562 273 S HA 0.063 4.524 4.470 -0.015 0.000 0.221 273 S C 0.872 175.517 174.600 0.074 0.000 0.975 273 S CA -0.262 57.959 58.200 0.035 0.000 0.918 273 S CB -0.926 62.285 63.200 0.019 0.000 0.772 273 S HN -0.105 nan 8.310 nan 0.000 0.531 274 V N 3.831 123.804 119.914 0.099 0.000 2.583 274 V HA 0.370 4.481 4.120 -0.015 0.000 0.287 274 V C 0.873 177.070 176.094 0.172 0.000 1.051 274 V CA -0.405 61.964 62.300 0.114 0.000 1.010 274 V CB 1.050 32.934 31.823 0.101 0.000 0.988 274 V HN 0.639 nan 8.190 nan 0.000 0.478 275 S N 4.653 120.424 115.700 0.118 0.000 2.579 275 S HA 0.133 4.593 4.470 -0.015 0.000 0.275 275 S C 0.945 175.521 174.600 -0.039 0.000 1.345 275 S CA -0.377 57.864 58.200 0.069 0.000 1.031 275 S CB 0.727 63.947 63.200 0.035 0.000 0.892 275 S HN 0.639 nan 8.310 nan 0.000 0.529 276 L N 1.671 122.688 121.223 -0.344 0.000 2.042 276 L HA -0.068 4.262 4.340 -0.015 0.000 0.210 276 L C 2.469 179.262 176.870 -0.128 0.000 1.076 276 L CA 2.095 56.643 54.840 -0.487 0.000 0.749 276 L CB -1.005 40.581 42.059 -0.788 0.000 0.893 276 L HN 0.977 nan 8.230 nan 0.000 0.432 277 K N -0.828 119.538 120.400 -0.058 0.000 2.026 277 K HA -0.197 4.113 4.320 -0.015 0.000 0.208 277 K C 1.825 178.536 176.600 0.184 0.000 1.048 277 K CA 1.787 58.116 56.287 0.071 0.000 0.929 277 K CB -0.220 32.236 32.500 -0.074 0.000 0.713 277 K HN 0.403 nan 8.250 nan 0.000 0.439 278 D N 0.932 121.413 120.400 0.136 0.000 2.123 278 D HA -0.172 4.458 4.640 -0.015 0.000 0.196 278 D C 2.019 178.440 176.300 0.201 0.000 0.992 278 D CA 1.001 55.120 54.000 0.198 0.000 0.833 278 D CB -0.059 40.824 40.800 0.139 0.000 0.954 278 D HN 0.209 nan 8.370 nan 0.000 0.455 279 I N 1.189 121.845 120.570 0.142 0.000 2.099 279 I HA -0.236 3.925 4.170 -0.015 0.000 0.239 279 I C 2.664 178.873 176.117 0.154 0.000 1.066 279 I CA 0.907 62.284 61.300 0.129 0.000 1.324 279 I CB -1.145 36.917 38.000 0.104 0.000 1.037 279 I HN 0.064 nan 8.210 nan 0.000 0.401 280 L N -1.026 120.290 121.223 0.155 0.000 2.083 280 L HA -0.255 4.076 4.340 -0.015 0.000 0.209 280 L C 2.719 179.764 176.870 0.292 0.000 1.083 280 L CA 1.602 56.526 54.840 0.140 0.000 0.752 280 L CB -0.899 41.160 42.059 -0.001 0.000 0.899 280 L HN 0.166 nan 8.230 nan 0.000 0.433 281 Y N 0.763 121.208 120.300 0.241 0.000 2.163 281 Y HA -0.224 4.324 4.550 -0.004 0.000 0.288 281 Y C 2.985 179.000 175.900 0.191 0.000 1.136 281 Y CA 1.686 59.939 58.100 0.254 0.000 1.147 281 Y CB -0.102 38.513 38.460 0.257 0.000 0.987 281 Y HN 0.155 nan 8.280 nan 0.000 0.509 282 R N -0.376 120.310 120.500 0.310 0.000 2.090 282 R HA -0.141 4.190 4.340 -0.015 0.000 0.228 282 R C 1.693 178.070 176.300 0.127 0.000 1.110 282 R CA 1.280 57.488 56.100 0.179 0.000 0.973 282 R CB -0.540 29.840 30.300 0.133 0.000 0.869 282 R HN 0.236 nan 8.270 nan 0.000 0.440 283 Q N 0.536 120.419 119.800 0.139 0.000 2.224 283 Q HA -0.163 4.168 4.340 -0.015 0.000 0.203 283 Q C 1.782 177.853 176.000 0.119 0.000 0.970 283 Q CA 1.772 57.641 55.803 0.109 0.000 0.865 283 Q CB -0.349 28.451 28.738 0.104 0.000 0.922 283 Q HN 0.629 nan 8.270 nan 0.000 0.445 284 H N 0.637 119.725 119.070 0.029 0.000 2.355 284 H HA 0.069 4.595 4.556 -0.049 0.000 0.303 284 H C 1.301 176.616 175.328 -0.022 0.000 1.061 284 H CA 1.487 57.507 56.048 -0.046 0.000 1.368 284 H CB 0.235 29.899 29.762 -0.163 0.000 1.412 284 H HN 0.193 nan 8.280 nan 0.000 0.523 285 E N 0.271 120.350 120.200 -0.202 0.000 2.472 285 E HA -0.034 4.306 4.350 -0.015 0.000 0.200 285 E C 1.472 177.997 176.600 -0.124 0.000 1.046 285 E CA 0.903 57.166 56.400 -0.229 0.000 0.871 285 E CB 0.004 29.685 29.700 -0.030 0.000 0.806 285 E HN 0.773 nan 8.360 nan 0.000 0.533 286 I N -4.468 116.063 120.570 -0.065 0.000 3.875 286 I HA 0.377 4.537 4.170 -0.015 0.000 0.329 286 I C 1.129 177.232 176.117 -0.024 0.000 1.295 286 I CA 0.317 61.604 61.300 -0.023 0.000 1.129 286 I CB 0.586 38.594 38.000 0.014 0.000 1.008 286 I HN 0.021 nan 8.210 nan 0.000 0.413 287 G N 0.720 109.483 108.800 -0.061 0.000 2.198 287 G HA2 -0.089 3.862 3.960 -0.015 0.000 0.156 287 G HA3 -0.089 3.862 3.960 -0.015 0.000 0.156 287 G C 0.333 175.265 174.900 0.053 0.000 1.012 287 G CA -0.408 44.685 45.100 -0.011 0.000 0.692 287 G HN 0.755 nan 8.290 nan 0.000 0.492 288 G N -0.700 108.139 108.800 0.066 0.000 2.613 288 G HA2 0.665 4.615 3.960 -0.015 0.000 0.303 288 G HA3 0.665 4.615 3.960 -0.015 0.000 0.303 288 G C -0.377 174.689 174.900 0.277 0.000 1.312 288 G CA -0.912 44.290 45.100 0.170 0.000 1.036 288 G HN 0.567 nan 8.290 nan 0.000 0.513 289 F N -0.627 119.370 119.950 0.079 0.000 2.382 289 F HA 0.505 5.031 4.527 -0.002 0.000 0.331 289 F C -0.269 175.301 175.800 -0.383 0.000 1.121 289 F CA -0.882 57.050 58.000 -0.113 0.000 1.183 289 F CB 1.119 40.011 39.000 -0.180 0.000 1.207 289 F HN 0.389 nan 8.300 nan 0.000 0.555 290 Y N 5.192 124.400 120.300 -1.821 0.000 2.425 290 Y HA 0.205 4.749 4.550 -0.009 0.000 0.347 290 Y C -0.671 174.670 175.900 -0.932 0.000 0.976 290 Y CA -0.430 56.735 58.100 -1.559 0.000 1.190 290 Y CB 0.260 37.190 38.460 -2.550 0.000 1.136 290 Y HN 0.667 nan 8.280 nan 0.000 0.517 291 Y N 4.632 124.504 120.300 -0.713 0.000 2.537 291 Y HA 0.282 4.828 4.550 -0.006 0.000 0.303 291 Y C 1.118 176.707 175.900 -0.518 0.000 1.176 291 Y CA -0.024 57.893 58.100 -0.306 0.000 1.273 291 Y CB 0.133 38.545 38.460 -0.080 0.000 1.110 291 Y HN 0.736 nan 8.280 nan 0.000 0.518 292 G N -0.356 107.750 108.800 -1.157 0.000 2.642 292 G HA2 0.311 4.262 3.960 -0.015 0.000 0.291 292 G HA3 0.311 4.262 3.960 -0.015 0.000 0.291 292 G C -0.886 174.014 174.900 0.001 0.000 1.345 292 G CA -0.731 44.000 45.100 -0.615 0.000 1.043 292 G HN 0.149 nan 8.290 nan 0.000 0.528 293 E N -0.608 119.708 120.200 0.193 0.000 2.360 293 E HA 0.454 4.794 4.350 -0.015 0.000 0.269 293 E C -0.820 176.030 176.600 0.416 0.000 1.022 293 E CA 0.259 56.798 56.400 0.231 0.000 0.887 293 E CB 0.828 30.596 29.700 0.113 0.000 0.990 293 E HN 0.393 nan 8.360 nan 0.000 0.426 294 F N 0.307 120.323 119.950 0.110 0.000 2.719 294 F HA 0.471 5.001 4.527 0.005 0.000 0.309 294 F C -2.930 172.844 175.800 -0.043 0.000 1.138 294 F CA -2.808 55.231 58.000 0.066 0.000 0.943 294 F CB 0.642 39.765 39.000 0.205 0.000 1.304 294 F HN 0.139 nan 8.300 nan 0.000 0.445 295 P HA 0.253 nan 4.420 nan 0.000 0.263 295 P C -0.334 176.737 177.300 -0.382 0.000 1.345 295 P CA 0.307 63.221 63.100 -0.309 0.000 1.119 295 P CB -0.008 31.486 31.700 -0.344 0.000 1.363 296 I N 3.878 124.055 120.570 -0.655 0.000 2.574 296 I HA -0.013 4.148 4.170 -0.015 0.000 0.291 296 I C 0.868 176.849 176.117 -0.226 0.000 1.131 296 I CA 0.379 61.335 61.300 -0.575 0.000 1.352 296 I CB -0.204 37.473 38.000 -0.537 0.000 1.431 296 I HN 0.101 nan 8.210 nan 0.000 0.543 297 K N 4.751 125.083 120.400 -0.113 0.000 2.185 297 K HA 0.545 4.856 4.320 -0.015 0.000 0.269 297 K C -0.202 176.370 176.600 -0.046 0.000 0.987 297 K CA -0.545 55.702 56.287 -0.068 0.000 0.865 297 K CB 2.153 34.628 32.500 -0.043 0.000 1.090 297 K HN 0.426 nan 8.250 nan 0.000 0.450 298 T N 1.727 116.259 114.554 -0.036 0.000 2.909 298 T HA 0.312 4.653 4.350 -0.015 0.000 0.299 298 T C -0.870 173.824 174.700 -0.010 0.000 1.073 298 T CA -0.840 61.248 62.100 -0.022 0.000 0.999 298 T CB 1.064 69.916 68.868 -0.026 0.000 1.098 298 T HN 0.334 nan 8.240 nan 0.000 0.477 299 K N 1.980 122.381 120.400 0.002 0.000 2.187 299 K HA 0.230 4.541 4.320 -0.015 0.000 0.247 299 K C 1.231 177.848 176.600 0.030 0.000 1.019 299 K CA 0.014 56.314 56.287 0.021 0.000 0.893 299 K CB 0.272 32.797 32.500 0.041 0.000 1.025 299 K HN 0.550 nan 8.250 nan 0.000 0.500 300 D N 1.270 121.696 120.400 0.043 0.000 2.144 300 D HA -0.154 4.477 4.640 -0.015 0.000 0.199 300 D C 1.022 177.372 176.300 0.084 0.000 0.984 300 D CA 1.430 55.461 54.000 0.052 0.000 0.834 300 D CB 0.108 40.935 40.800 0.046 0.000 0.955 300 D HN 0.433 nan 8.370 nan 0.000 0.465 301 K N 0.408 120.871 120.400 0.105 0.000 2.487 301 K HA 0.051 4.361 4.320 -0.015 0.000 0.192 301 K C 0.521 177.261 176.600 0.234 0.000 1.027 301 K CA 0.630 57.016 56.287 0.164 0.000 1.054 301 K CB 0.371 32.971 32.500 0.167 0.000 0.824 301 K HN -0.097 nan 8.250 nan 0.000 0.510 302 D N 0.179 120.637 120.400 0.096 0.000 2.503 302 D HA 0.014 4.645 4.640 -0.015 0.000 0.218 302 D C 0.704 176.834 176.300 -0.283 0.000 1.183 302 D CA 0.370 54.290 54.000 -0.134 0.000 0.827 302 D CB 0.722 41.450 40.800 -0.120 0.000 1.034 302 D HN 0.303 nan 8.370 nan 0.000 0.510 303 S N 0.524 116.202 115.700 -0.038 0.000 2.440 303 S HA -0.150 4.311 4.470 -0.015 0.000 0.238 303 S C 1.928 176.533 174.600 0.009 0.000 1.010 303 S CA 0.305 58.500 58.200 -0.008 0.000 0.972 303 S CB -0.870 62.365 63.200 0.058 0.000 0.774 303 S HN 0.560 nan 8.310 nan 0.000 0.501 304 W N 1.962 123.303 121.300 0.069 0.000 2.525 304 W HA 0.161 4.815 4.660 -0.009 0.000 0.259 304 W C 1.139 177.769 176.519 0.185 0.000 1.253 304 W CA 0.529 57.934 57.345 0.099 0.000 1.262 304 W CB -0.578 28.933 29.460 0.086 0.000 1.122 304 W HN 0.317 nan 8.180 nan 0.000 0.607 305 K N 0.741 120.735 120.400 -0.677 0.000 2.167 305 K HA -0.041 4.270 4.320 -0.015 0.000 0.203 305 K C 2.175 178.767 176.600 -0.013 0.000 1.052 305 K CA 1.688 57.649 56.287 -0.543 0.000 0.956 305 K CB -0.385 31.671 32.500 -0.739 0.000 0.735 305 K HN -0.080 nan 8.250 nan 0.000 0.451 306 T N 2.529 117.104 114.554 0.034 0.000 2.592 306 T HA -0.273 4.068 4.350 -0.015 0.000 0.267 306 T C 1.809 176.565 174.700 0.093 0.000 1.060 306 T CA 2.324 64.491 62.100 0.112 0.000 1.167 306 T CB -0.319 68.562 68.868 0.021 0.000 0.863 306 T HN 0.442 nan 8.240 nan 0.000 0.431 307 K N 0.371 120.753 120.400 -0.030 0.000 2.209 307 K HA -0.133 4.178 4.320 -0.015 0.000 0.204 307 K C 1.940 178.520 176.600 -0.034 0.000 1.048 307 K CA 1.609 57.842 56.287 -0.090 0.000 0.940 307 K CB -0.581 31.763 32.500 -0.260 0.000 0.729 307 K HN 0.449 nan 8.250 nan 0.000 0.451 308 Y N -0.228 120.172 120.300 0.166 0.000 2.263 308 Y HA -0.132 4.407 4.550 -0.018 0.000 0.292 308 Y C 1.892 177.853 175.900 0.101 0.000 1.130 308 Y CA 0.836 59.025 58.100 0.149 0.000 1.179 308 Y CB -0.174 38.345 38.460 0.099 0.000 0.998 308 Y HN -0.032 nan 8.280 nan 0.000 0.532 309 Y N 0.101 120.556 120.300 0.258 0.000 2.242 309 Y HA -0.187 4.359 4.550 -0.007 0.000 0.291 309 Y C 2.337 178.346 175.900 0.182 0.000 1.137 309 Y CA 1.113 59.348 58.100 0.225 0.000 1.181 309 Y CB -0.391 38.184 38.460 0.193 0.000 0.989 309 Y HN -0.019 nan 8.280 nan 0.000 0.527 310 R N -0.173 120.485 120.500 0.264 0.000 2.092 310 R HA -0.171 4.160 4.340 -0.015 0.000 0.231 310 R C 2.182 178.565 176.300 0.138 0.000 1.119 310 R CA 1.454 57.646 56.100 0.153 0.000 0.970 310 R CB -0.338 30.016 30.300 0.090 0.000 0.864 310 R HN 0.430 nan 8.270 nan 0.000 0.440 311 E N 1.568 121.868 120.200 0.165 0.000 2.077 311 E HA -0.205 4.135 4.350 -0.015 0.000 0.193 311 E C 1.561 178.151 176.600 -0.016 0.000 0.989 311 E CA 1.297 57.735 56.400 0.064 0.000 0.800 311 E CB 0.168 29.925 29.700 0.095 0.000 0.746 311 E HN 0.214 nan 8.360 nan 0.000 0.452 312 K N 0.143 120.627 120.400 0.141 0.000 2.147 312 K HA -0.109 4.201 4.320 -0.015 0.000 0.205 312 K C 2.201 178.835 176.600 0.058 0.000 1.049 312 K CA 1.198 57.578 56.287 0.155 0.000 0.936 312 K CB -0.096 32.712 32.500 0.512 0.000 0.722 312 K HN 0.270 nan 8.250 nan 0.000 0.446 313 I N 0.554 121.213 120.570 0.148 0.000 2.226 313 I HA -0.265 3.896 4.170 -0.015 0.000 0.245 313 I C 2.189 178.290 176.117 -0.026 0.000 1.100 313 I CA 1.002 62.367 61.300 0.108 0.000 1.374 313 I CB -0.197 37.878 38.000 0.125 0.000 1.057 313 I HN -0.083 nan 8.210 nan 0.000 0.413 314 V N 0.374 120.249 119.914 -0.065 0.000 2.358 314 V HA -0.260 3.850 4.120 -0.015 0.000 0.246 314 V C 2.464 178.442 176.094 -0.193 0.000 1.047 314 V CA 1.447 63.691 62.300 -0.092 0.000 1.035 314 V CB -0.438 31.338 31.823 -0.077 0.000 0.658 314 V HN 0.364 nan 8.190 nan 0.000 0.452 315 M N -1.030 118.302 119.600 -0.446 0.000 2.296 315 M HA -0.050 4.421 4.480 -0.015 0.000 0.265 315 M C 2.163 178.022 176.300 -0.735 0.000 1.064 315 M CA 1.436 56.261 55.300 -0.792 0.000 1.109 315 M CB -0.940 30.526 32.600 -1.890 0.000 1.396 315 M HN 0.229 nan 8.290 nan 0.000 0.430 316 I N 0.556 120.782 120.570 -0.574 0.000 2.226 316 I HA -0.242 3.919 4.170 -0.015 0.000 0.245 316 I C 2.096 178.213 176.117 0.000 0.000 1.100 316 I CA 1.442 62.596 61.300 -0.244 0.000 1.374 316 I CB -0.921 37.008 38.000 -0.118 0.000 1.057 316 I HN 0.395 nan 8.210 nan 0.000 0.413 317 E N -0.131 120.067 120.200 -0.003 0.000 2.106 317 E HA -0.268 4.072 4.350 -0.015 0.000 0.192 317 E C 2.068 178.786 176.600 0.198 0.000 0.984 317 E CA 0.803 57.259 56.400 0.093 0.000 0.806 317 E CB -0.081 29.651 29.700 0.052 0.000 0.750 317 E HN 0.345 nan 8.360 nan 0.000 0.458 318 Q N 0.226 120.133 119.800 0.179 0.000 2.119 318 Q HA -0.137 4.194 4.340 -0.015 0.000 0.201 318 Q C 1.654 177.953 176.000 0.498 0.000 0.972 318 Q CA 1.106 57.122 55.803 0.355 0.000 0.847 318 Q CB -0.231 28.718 28.738 0.351 0.000 0.903 318 Q HN 0.274 nan 8.270 nan 0.000 0.433 319 F N -0.763 119.310 119.950 0.204 0.000 2.146 319 F HA -0.168 4.350 4.527 -0.015 0.000 0.298 319 F C 1.911 177.775 175.800 0.106 0.000 1.096 319 F CA 1.374 59.395 58.000 0.035 0.000 1.275 319 F CB -0.509 38.366 39.000 -0.209 0.000 1.008 319 F HN 0.233 nan 8.300 nan 0.000 0.480 320 Y N 1.000 121.336 120.300 0.059 0.000 2.207 320 Y HA -0.278 4.264 4.550 -0.013 0.000 0.287 320 Y C 2.800 178.642 175.900 -0.097 0.000 1.156 320 Y CA 2.203 60.287 58.100 -0.026 0.000 1.182 320 Y CB -0.440 38.042 38.460 0.038 0.000 0.979 320 Y HN 0.053 nan 8.280 nan 0.000 0.521 321 R N -0.998 119.524 120.500 0.036 0.000 2.075 321 R HA -0.246 4.085 4.340 -0.015 0.000 0.232 321 R C 2.235 178.317 176.300 -0.363 0.000 1.126 321 R CA 1.737 57.811 56.100 -0.043 0.000 0.963 321 R CB -0.862 29.578 30.300 0.235 0.000 0.858 321 R HN 0.546 nan 8.270 nan 0.000 0.435 322 Y N 0.892 120.785 120.300 -0.677 0.000 2.128 322 Y HA -0.240 4.300 4.550 -0.016 0.000 0.284 322 Y C 1.964 177.399 175.900 -0.776 0.000 1.154 322 Y CA 1.905 59.305 58.100 -1.165 0.000 1.149 322 Y CB -0.417 37.569 38.460 -0.790 0.000 0.976 322 Y HN -0.133 nan 8.280 nan 0.000 0.505 323 V N 0.734 120.224 119.914 -0.707 0.000 2.343 323 V HA -0.317 3.793 4.120 -0.015 0.000 0.247 323 V C 2.382 178.144 176.094 -0.554 0.000 1.051 323 V CA 2.159 64.135 62.300 -0.539 0.000 1.036 323 V CB -0.736 30.826 31.823 -0.436 0.000 0.654 323 V HN 0.431 nan 8.190 nan 0.000 0.451 324 Q N 0.031 119.481 119.800 -0.583 0.000 2.119 324 Q HA -0.165 4.165 4.340 -0.015 0.000 0.201 324 Q C 2.069 177.828 176.000 -0.401 0.000 0.972 324 Q CA 1.441 56.964 55.803 -0.468 0.000 0.847 324 Q CB -0.230 28.237 28.738 -0.452 0.000 0.903 324 Q HN 0.732 nan 8.270 nan 0.000 0.433 325 E N -0.157 119.771 120.200 -0.453 0.000 2.474 325 E HA 0.057 4.397 4.350 -0.015 0.000 0.194 325 E C 0.852 177.165 176.600 -0.479 0.000 1.041 325 E CA -0.048 56.135 56.400 -0.362 0.000 0.874 325 E CB 0.321 29.890 29.700 -0.219 0.000 0.914 325 E HN 0.301 nan 8.360 nan 0.000 0.498 326 N N 0.770 119.024 118.700 -0.744 0.000 2.159 326 N HA 0.032 4.763 4.740 -0.015 0.000 0.217 326 N C 1.348 176.219 175.510 -1.065 0.000 1.223 326 N CA 0.046 52.599 53.050 -0.829 0.000 0.896 326 N CB 0.629 38.442 38.487 -1.123 0.000 1.064 326 N HN 0.165 nan 8.380 nan 0.000 0.518 327 R N 0.827 120.737 120.500 -0.983 0.000 2.119 327 R HA 0.226 4.557 4.340 -0.015 0.000 0.222 327 R C 2.050 178.013 176.300 -0.562 0.000 1.088 327 R CA 1.096 56.594 56.100 -1.002 0.000 0.984 327 R CB -0.367 29.604 30.300 -0.549 0.000 0.884 327 R HN -0.074 nan 8.270 nan 0.000 0.447 328 A N 2.713 125.293 122.820 -0.400 0.000 1.873 328 A HA -0.245 4.066 4.320 -0.015 0.000 0.218 328 A C 1.459 178.914 177.584 -0.215 0.000 1.193 328 A CA 1.965 53.853 52.037 -0.249 0.000 0.629 328 A CB -0.710 18.175 19.000 -0.192 0.000 0.826 328 A HN 0.678 nan 8.150 nan 0.000 0.447 329 D N -2.413 117.847 120.400 -0.233 0.000 2.325 329 D HA 0.350 4.981 4.640 -0.015 0.000 0.225 329 D C 0.950 177.161 176.300 -0.148 0.000 1.096 329 D CA 0.692 54.601 54.000 -0.153 0.000 0.844 329 D CB -0.628 40.108 40.800 -0.107 0.000 0.925 329 D HN 0.917 nan 8.370 nan 0.000 0.513 330 G N 0.359 109.015 108.800 -0.239 0.000 2.182 330 G HA2 -0.343 3.607 3.960 -0.015 0.000 0.248 330 G HA3 -0.343 3.607 3.960 -0.015 0.000 0.248 330 G C 0.036 174.940 174.900 0.007 0.000 1.042 330 G CA -0.200 44.826 45.100 -0.123 0.000 0.775 330 G HN 0.263 nan 8.290 nan 0.000 0.501 331 Y N -2.435 117.811 120.300 -0.090 0.000 3.234 331 Y HA -0.266 4.275 4.550 -0.016 0.000 0.207 331 Y C 1.918 177.836 175.900 0.029 0.000 1.316 331 Y CA 1.024 59.088 58.100 -0.060 0.000 1.309 331 Y CB -1.965 36.500 38.460 0.008 0.000 1.408 331 Y HN 0.481 nan 8.280 nan 0.000 0.544 332 Q N -0.566 119.287 119.800 0.088 0.000 2.124 332 Q HA -0.062 4.269 4.340 -0.015 0.000 0.202 332 Q C 0.782 176.876 176.000 0.156 0.000 0.977 332 Q CA 1.719 57.584 55.803 0.103 0.000 0.850 332 Q CB -0.040 28.731 28.738 0.054 0.000 0.901 332 Q HN 0.533 nan 8.270 nan 0.000 0.429 333 T N 4.286 118.954 114.554 0.190 0.000 2.728 333 T HA 0.257 4.598 4.350 -0.015 0.000 0.296 333 T C -2.312 172.630 174.700 0.404 0.000 0.940 333 T CA -1.280 60.983 62.100 0.272 0.000 1.013 333 T CB 1.515 70.573 68.868 0.317 0.000 0.912 333 T HN 0.086 nan 8.240 nan 0.000 0.484 334 P HA -0.046 nan 4.420 nan 0.000 0.272 334 P C 0.999 178.513 177.300 0.357 0.000 1.223 334 P CA -0.669 62.638 63.100 0.344 0.000 0.784 334 P CB 1.046 32.886 31.700 0.234 0.000 0.923 335 W N 3.451 124.729 121.300 -0.036 0.000 2.317 335 W HA -0.273 4.378 4.660 -0.014 0.000 0.318 335 W C 1.806 178.358 176.519 0.055 0.000 1.227 335 W CA 2.804 59.950 57.345 -0.332 0.000 1.269 335 W CB -1.171 28.057 29.460 -0.387 0.000 1.155 335 W HN 0.489 nan 8.180 nan 0.000 0.484 336 S N 0.885 116.558 115.700 -0.045 0.000 2.359 336 S HA -0.256 4.205 4.470 -0.015 0.000 0.223 336 S C 1.842 176.379 174.600 -0.106 0.000 1.039 336 S CA 2.140 60.248 58.200 -0.155 0.000 1.042 336 S CB -1.217 62.006 63.200 0.038 0.000 0.915 336 S HN 0.163 nan 8.310 nan 0.000 0.439 337 V N 0.313 120.250 119.914 0.037 0.000 2.295 337 V HA -0.146 3.965 4.120 -0.015 0.000 0.246 337 V C 2.205 178.357 176.094 0.097 0.000 1.049 337 V CA 1.980 64.322 62.300 0.069 0.000 1.024 337 V CB -1.179 30.720 31.823 0.128 0.000 0.648 337 V HN 0.729 nan 8.190 nan 0.000 0.447 338 W N 0.333 121.641 121.300 0.014 0.000 2.338 338 W HA -0.222 4.428 4.660 -0.016 0.000 0.304 338 W C 2.182 178.694 176.519 -0.012 0.000 1.212 338 W CA 1.847 59.245 57.345 0.089 0.000 1.264 338 W CB -0.294 29.302 29.460 0.226 0.000 1.142 338 W HN 0.215 nan 8.180 nan 0.000 0.512 339 L N 1.636 122.781 121.223 -0.131 0.000 2.083 339 L HA -0.190 4.141 4.340 -0.015 0.000 0.209 339 L C 2.298 178.978 176.870 -0.317 0.000 1.083 339 L CA 1.971 56.566 54.840 -0.407 0.000 0.752 339 L CB -0.862 40.710 42.059 -0.812 0.000 0.899 339 L HN -0.152 nan 8.230 nan 0.000 0.433 340 K N -0.465 119.799 120.400 -0.227 0.000 2.057 340 K HA -0.051 4.259 4.320 -0.015 0.000 0.206 340 K C 2.071 178.542 176.600 -0.214 0.000 1.050 340 K CA 1.541 57.724 56.287 -0.175 0.000 0.935 340 K CB -0.537 31.897 32.500 -0.111 0.000 0.715 340 K HN 0.585 nan 8.250 nan 0.000 0.439 341 S N 0.066 115.614 115.700 -0.253 0.000 2.527 341 S HA -0.042 4.419 4.470 -0.015 0.000 0.222 341 S C 0.421 174.606 174.600 -0.693 0.000 0.985 341 S CA 0.248 58.218 58.200 -0.384 0.000 0.921 341 S CB -0.235 62.766 63.200 -0.332 0.000 0.772 341 S HN 0.327 nan 8.310 nan 0.000 0.529 342 H N 2.088 120.785 119.070 -0.621 0.000 2.439 342 H HA 0.428 4.974 4.556 -0.015 0.000 0.230 342 H C -2.836 172.198 175.328 -0.491 0.000 1.420 342 H CA -1.845 53.785 56.048 -0.696 0.000 1.305 342 H CB 0.446 29.368 29.762 -1.399 0.000 1.667 342 H HN 0.325 nan 8.280 nan 0.000 0.515 343 P HA 0.124 nan 4.420 nan 0.000 0.269 343 P C 0.049 177.296 177.300 -0.089 0.000 1.209 343 P CA -0.119 62.888 63.100 -0.154 0.000 0.776 343 P CB 1.233 32.856 31.700 -0.127 0.000 0.876 344 A N 3.319 126.103 122.820 -0.059 0.000 2.302 344 A HA 0.452 4.763 4.320 -0.015 0.000 0.285 344 A C 0.107 177.676 177.584 -0.025 0.000 1.105 344 A CA -0.273 51.751 52.037 -0.022 0.000 0.816 344 A CB 0.117 19.104 19.000 -0.022 0.000 1.067 344 A HN 0.438 nan 8.150 nan 0.000 0.489 345 K N 0.586 120.983 120.400 -0.005 0.000 2.156 345 K HA 0.648 4.959 4.320 -0.015 0.000 0.250 345 K C 0.405 177.016 176.600 0.018 0.000 0.955 345 K CA 0.074 56.365 56.287 0.007 0.000 0.855 345 K CB 1.738 34.245 32.500 0.010 0.000 1.101 345 K HN 0.873 nan 8.250 nan 0.000 0.434 346 A N 0.000 122.847 122.820 0.045 0.000 2.254 346 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 346 A CA 0.000 52.079 52.037 0.069 0.000 0.836 346 A CB 0.000 19.063 19.000 0.105 0.000 0.831 346 A HN 0.000 nan 8.150 nan 0.000 0.486