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 2h1b_1_C DATA FIRST_RESID 39 DATA SEQUENCE GSDAPNFVLE DTNGKRIELS DLKGKGVFLN FWGTWCEPCK KQFPYMANQY DATA SEQUENCE KHFKSQGVEI VAVNVGESKI AVHNFMKSYG VNFPVVLDTD RQVLDAYDVS DATA SEQUENCE PLPTTFLINP EGKVVKVVTG TMTESMIHDY MNLIKPG 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 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 39 G C 0.000 174.916 174.900 0.026 0.000 0.946 39 G CA 0.000 45.119 45.100 0.032 0.000 0.502 40 S N 1.320 117.035 115.700 0.025 0.000 2.645 40 S HA 0.465 4.936 4.470 0.000 0.000 0.266 40 S C -0.437 174.168 174.600 0.007 0.000 1.258 40 S CA -0.527 57.677 58.200 0.007 0.000 0.990 40 S CB 1.011 64.205 63.200 -0.010 0.000 0.967 40 S HN 0.236 nan 8.310 nan 0.000 0.556 41 D N 1.741 122.135 120.400 -0.010 0.000 2.424 41 D HA 0.310 4.951 4.640 0.000 0.000 0.244 41 D C 0.062 176.339 176.300 -0.038 0.000 1.134 41 D CA 0.098 54.091 54.000 -0.013 0.000 0.881 41 D CB 0.525 41.313 40.800 -0.020 0.000 1.191 41 D HN 0.587 nan 8.370 nan 0.000 0.445 42 A N 4.008 126.826 122.820 -0.004 0.000 2.492 42 A HA 0.310 4.630 4.320 0.000 0.000 0.254 42 A C -2.013 175.533 177.584 -0.063 0.000 1.091 42 A CA -1.017 51.014 52.037 -0.011 0.000 0.768 42 A CB -0.261 18.833 19.000 0.157 0.000 1.028 42 A HN 0.300 nan 8.150 nan 0.000 0.498 43 P HA -0.013 nan 4.420 nan 0.000 0.261 43 P C -0.038 177.329 177.300 0.112 0.000 1.183 43 P CA 0.071 63.079 63.100 -0.154 0.000 0.761 43 P CB 0.329 31.797 31.700 -0.386 0.000 0.785 44 N N 2.802 121.539 118.700 0.061 0.000 2.453 44 N HA 0.320 5.060 4.740 0.000 0.000 0.253 44 N C -0.743 174.866 175.510 0.164 0.000 1.252 44 N CA 0.143 53.208 53.050 0.024 0.000 0.917 44 N CB -0.081 38.391 38.487 -0.025 0.000 1.117 44 N HN 0.281 nan 8.380 nan 0.000 0.442 45 F N -0.844 119.155 119.950 0.082 0.000 2.686 45 F HA 0.679 5.207 4.527 0.001 0.000 0.311 45 F C -1.592 174.237 175.800 0.048 0.000 1.128 45 F CA -1.152 56.893 58.000 0.075 0.000 0.946 45 F CB 0.735 39.803 39.000 0.112 0.000 1.336 45 F HN 0.053 nan 8.300 nan 0.000 0.457 46 V N 3.060 123.163 119.914 0.316 0.000 2.483 46 V HA 0.663 4.783 4.120 0.000 0.000 0.297 46 V C -0.580 175.679 176.094 0.276 0.000 1.027 46 V CA -0.514 61.909 62.300 0.204 0.000 0.855 46 V CB 1.429 33.309 31.823 0.096 0.000 0.995 46 V HN 0.799 nan 8.190 nan 0.000 0.424 47 L N 2.875 124.267 121.223 0.281 0.000 2.359 47 L HA 0.632 4.973 4.340 0.000 0.000 0.256 47 L C -0.212 176.735 176.870 0.129 0.000 1.026 47 L CA -0.816 54.134 54.840 0.184 0.000 0.828 47 L CB 2.852 45.012 42.059 0.169 0.000 1.406 47 L HN 0.526 nan 8.230 nan 0.000 0.413 48 E N 0.739 120.992 120.200 0.087 0.000 2.301 48 E HA 0.161 4.512 4.350 0.000 0.000 0.275 48 E C -1.219 175.428 176.600 0.079 0.000 1.030 48 E CA -0.655 55.788 56.400 0.072 0.000 0.852 48 E CB 1.326 31.056 29.700 0.049 0.000 1.060 48 E HN 0.480 nan 8.360 nan 0.000 0.401 49 D N 0.431 120.879 120.400 0.079 0.000 2.433 49 D HA -0.046 4.595 4.640 0.000 0.000 0.255 49 D C 0.979 177.325 176.300 0.078 0.000 1.226 49 D CA -0.325 53.728 54.000 0.089 0.000 1.015 49 D CB 0.285 41.139 40.800 0.090 0.000 1.091 49 D HN 0.403 nan 8.370 nan 0.000 0.527 50 T N -2.698 111.915 114.554 0.098 0.000 3.051 50 T HA -0.094 4.256 4.350 0.000 0.000 0.269 50 T C 0.889 175.611 174.700 0.037 0.000 1.127 50 T CA 0.510 62.667 62.100 0.094 0.000 1.107 50 T CB -0.387 68.586 68.868 0.174 0.000 0.898 50 T HN 0.348 nan 8.240 nan 0.000 0.517 51 N N 0.931 119.654 118.700 0.038 0.000 2.280 51 N HA 0.221 4.961 4.740 0.000 0.000 0.192 51 N C 1.571 177.084 175.510 0.005 0.000 1.109 51 N CA 0.725 53.780 53.050 0.008 0.000 0.855 51 N CB 0.524 39.026 38.487 0.025 0.000 0.974 51 N HN 0.676 nan 8.380 nan 0.000 0.482 52 G N 0.950 109.760 108.800 0.016 0.000 2.176 52 G HA2 -0.295 3.666 3.960 0.000 0.000 0.253 52 G HA3 -0.295 3.666 3.960 0.000 0.000 0.253 52 G C 0.067 174.983 174.900 0.026 0.000 0.979 52 G CA -0.102 45.009 45.100 0.017 0.000 0.641 52 G HN 0.304 nan 8.290 nan 0.000 0.530 53 K N 0.767 121.187 120.400 0.033 0.000 2.401 53 K HA 0.284 4.604 4.320 0.000 0.000 0.278 53 K C 0.904 177.530 176.600 0.044 0.000 1.018 53 K CA -0.469 55.839 56.287 0.036 0.000 0.981 53 K CB 0.674 33.198 32.500 0.040 0.000 0.933 53 K HN 0.305 nan 8.250 nan 0.000 0.477 54 R N 3.588 124.111 120.500 0.039 0.000 2.489 54 R HA 0.067 4.407 4.340 0.000 0.000 0.287 54 R C -0.597 175.729 176.300 0.043 0.000 1.053 54 R CA -0.073 56.053 56.100 0.043 0.000 1.036 54 R CB 0.371 30.691 30.300 0.033 0.000 0.966 54 R HN 0.439 nan 8.270 nan 0.000 0.432 55 I N 4.204 124.809 120.570 0.058 0.000 2.410 55 I HA 0.225 4.395 4.170 0.000 0.000 0.286 55 I C -0.281 175.834 176.117 -0.003 0.000 1.009 55 I CA -0.502 60.823 61.300 0.043 0.000 1.111 55 I CB 1.481 39.533 38.000 0.087 0.000 1.262 55 I HN 0.703 nan 8.210 nan 0.000 0.443 56 E N 4.913 125.073 120.200 -0.068 0.000 2.145 56 E HA 0.230 4.580 4.350 0.000 0.000 0.270 56 E C 0.477 176.916 176.600 -0.268 0.000 0.906 56 E CA -0.606 55.701 56.400 -0.156 0.000 0.761 56 E CB 1.811 31.459 29.700 -0.085 0.000 1.116 56 E HN 0.492 nan 8.360 nan 0.000 0.408 57 L N 4.351 125.242 121.223 -0.553 0.000 2.079 57 L HA -0.191 4.150 4.340 0.000 0.000 0.210 57 L C 2.014 178.740 176.870 -0.240 0.000 1.081 57 L CA 2.707 57.225 54.840 -0.537 0.000 0.752 57 L CB -0.622 40.901 42.059 -0.895 0.000 0.896 57 L HN 0.717 nan 8.230 nan 0.000 0.433 58 S N -1.921 113.667 115.700 -0.186 0.000 2.442 58 S HA -0.158 4.312 4.470 0.000 0.000 0.236 58 S C 1.594 176.156 174.600 -0.064 0.000 1.007 58 S CA 0.999 59.141 58.200 -0.096 0.000 0.965 58 S CB -0.756 62.401 63.200 -0.071 0.000 0.773 58 S HN 0.511 nan 8.310 nan 0.000 0.504 59 D N 1.634 121.992 120.400 -0.069 0.000 2.310 59 D HA 0.072 4.712 4.640 0.000 0.000 0.212 59 D C 1.417 177.703 176.300 -0.024 0.000 0.965 59 D CA 0.611 54.588 54.000 -0.038 0.000 0.879 59 D CB -0.230 40.550 40.800 -0.033 0.000 0.921 59 D HN 0.456 nan 8.370 nan 0.000 0.510 60 L N 0.033 121.236 121.223 -0.035 0.000 2.592 60 L HA 0.079 4.419 4.340 0.000 0.000 0.227 60 L C 0.819 177.691 176.870 0.004 0.000 1.127 60 L CA -0.014 54.822 54.840 -0.008 0.000 0.884 60 L CB 0.036 42.090 42.059 -0.007 0.000 1.065 60 L HN -0.235 nan 8.230 nan 0.000 0.457 61 K N 0.711 121.108 120.400 -0.005 0.000 2.527 61 K HA 0.104 4.424 4.320 0.000 0.000 0.278 61 K C 1.179 177.788 176.600 0.013 0.000 0.981 61 K CA 0.951 57.241 56.287 0.006 0.000 1.009 61 K CB 0.301 32.801 32.500 -0.000 0.000 0.895 61 K HN 0.262 nan 8.250 nan 0.000 0.493 62 G N 2.095 110.908 108.800 0.021 0.000 2.234 62 G HA2 -0.255 3.705 3.960 0.000 0.000 0.235 62 G HA3 -0.255 3.705 3.960 0.000 0.000 0.235 62 G C -0.152 174.769 174.900 0.035 0.000 0.997 62 G CA -0.008 45.107 45.100 0.025 0.000 0.623 62 G HN 0.518 nan 8.290 nan 0.000 0.514 63 K N 0.213 120.637 120.400 0.040 0.000 2.328 63 K HA 0.596 4.916 4.320 0.000 0.000 0.246 63 K C 0.528 177.164 176.600 0.061 0.000 0.955 63 K CA -0.340 55.980 56.287 0.055 0.000 0.817 63 K CB 1.979 34.517 32.500 0.062 0.000 1.208 63 K HN 0.321 nan 8.250 nan 0.000 0.432 64 G N 0.506 109.350 108.800 0.073 0.000 2.483 64 G HA2 0.384 4.344 3.960 0.000 0.000 0.248 64 G HA3 0.384 4.344 3.960 0.000 0.000 0.248 64 G C -0.755 174.203 174.900 0.096 0.000 1.248 64 G CA -0.333 44.814 45.100 0.078 0.000 0.838 64 G HN 0.260 nan 8.290 nan 0.000 0.566 65 V N 2.159 122.133 119.914 0.100 0.000 2.483 65 V HA 0.321 4.441 4.120 0.000 0.000 0.297 65 V C -0.944 175.235 176.094 0.143 0.000 1.027 65 V CA -0.713 61.657 62.300 0.116 0.000 0.855 65 V CB 1.580 33.455 31.823 0.087 0.000 0.995 65 V HN 0.666 nan 8.190 nan 0.000 0.424 66 F N 6.548 126.491 119.950 -0.011 0.000 2.334 66 F HA 0.603 5.131 4.527 0.000 0.000 0.365 66 F C -0.419 175.349 175.800 -0.054 0.000 1.124 66 F CA -0.620 57.353 58.000 -0.044 0.000 1.166 66 F CB 0.916 39.855 39.000 -0.102 0.000 1.355 66 F HN 0.426 nan 8.300 nan 0.000 0.532 67 L N 7.729 128.885 121.223 -0.111 0.000 2.264 67 L HA 0.364 4.705 4.340 0.000 0.000 0.287 67 L C -0.769 176.021 176.870 -0.133 0.000 1.039 67 L CA 0.012 54.805 54.840 -0.077 0.000 0.829 67 L CB 0.353 42.411 42.059 -0.002 0.000 1.211 67 L HN 0.630 nan 8.230 nan 0.000 0.427 68 N N 4.772 123.388 118.700 -0.140 0.000 2.446 68 N HA 0.285 5.025 4.740 0.000 0.000 0.265 68 N C -1.434 174.100 175.510 0.040 0.000 0.975 68 N CA -0.483 52.557 53.050 -0.016 0.000 0.928 68 N CB 0.751 39.290 38.487 0.087 0.000 1.160 68 N HN 0.322 nan 8.380 nan 0.000 0.495 69 F N 4.417 124.459 119.950 0.154 0.000 2.404 69 F HA 0.491 5.018 4.527 0.001 0.000 0.345 69 F C 0.363 176.291 175.800 0.214 0.000 1.110 69 F CA -0.317 57.773 58.000 0.150 0.000 1.130 69 F CB 0.674 39.716 39.000 0.069 0.000 1.129 69 F HN 0.375 nan 8.300 nan 0.000 0.500 70 W N 1.890 123.229 121.300 0.065 0.000 3.005 70 W HA 0.783 5.443 4.660 0.000 0.000 0.343 70 W C -1.422 174.962 176.519 -0.224 0.000 1.243 70 W CA -1.793 55.481 57.345 -0.118 0.000 1.186 70 W CB 1.342 30.756 29.460 -0.077 0.000 1.453 70 W HN 0.780 nan 8.180 nan 0.000 0.575 71 G N -0.070 108.426 108.800 -0.507 0.000 2.696 71 G HA2 0.431 4.391 3.960 0.000 0.000 0.295 71 G HA3 0.431 4.391 3.960 0.000 0.000 0.295 71 G C 0.345 174.747 174.900 -0.830 0.000 1.398 71 G CA -0.022 44.552 45.100 -0.877 0.000 0.920 71 G HN 0.831 nan 8.290 nan 0.000 0.492 72 T N -1.889 112.252 114.554 -0.689 0.000 3.007 72 T HA -0.110 4.240 4.350 0.000 0.000 0.270 72 T C 1.638 176.020 174.700 -0.530 0.000 1.107 72 T CA 1.766 63.438 62.100 -0.713 0.000 1.118 72 T CB -0.276 68.207 68.868 -0.641 0.000 0.889 72 T HN 0.764 nan 8.240 nan 0.000 0.506 73 W N 0.240 121.384 121.300 -0.260 0.000 3.047 73 W HA 0.414 5.074 4.660 0.000 0.000 0.250 73 W C 0.385 176.824 176.519 -0.134 0.000 1.314 73 W CA -1.033 56.212 57.345 -0.167 0.000 1.540 73 W CB -1.056 28.328 29.460 -0.127 0.000 1.127 73 W HN 0.249 nan 8.180 nan 0.000 0.679 74 C N 4.093 122.916 119.300 -0.796 0.000 2.223 74 C HA 0.249 4.709 4.460 0.000 0.000 0.324 74 C C 1.872 176.631 174.990 -0.386 0.000 1.196 74 C CA -0.347 58.231 59.018 -0.735 0.000 1.628 74 C CB 0.268 27.214 27.740 -1.324 0.000 2.229 74 C HN 0.309 nan 8.230 nan 0.000 0.486 75 E N 4.903 125.001 120.200 -0.170 0.000 2.077 75 E HA -0.044 4.307 4.350 0.000 0.000 0.193 75 E C -0.868 175.663 176.600 -0.116 0.000 0.989 75 E CA 1.945 58.276 56.400 -0.115 0.000 0.800 75 E CB -0.541 29.145 29.700 -0.023 0.000 0.746 75 E HN 0.627 nan 8.360 nan 0.000 0.452 76 P HA -0.104 nan 4.420 nan 0.000 0.219 76 P C 0.996 178.237 177.300 -0.098 0.000 1.146 76 P CA 1.024 64.088 63.100 -0.061 0.000 0.808 76 P CB -0.035 31.647 31.700 -0.030 0.000 0.779 77 C N -0.558 118.623 119.300 -0.198 0.000 2.476 77 C HA -0.039 4.421 4.460 0.000 0.000 0.278 77 C C 2.497 177.248 174.990 -0.398 0.000 1.274 77 C CA 0.838 59.712 59.018 -0.240 0.000 1.713 77 C CB -1.303 26.254 27.740 -0.305 0.000 2.039 77 C HN 0.238 nan 8.230 nan 0.000 0.484 78 K N 1.108 121.221 120.400 -0.479 0.000 2.097 78 K HA -0.166 4.155 4.320 0.000 0.000 0.206 78 K C 2.125 178.643 176.600 -0.137 0.000 1.049 78 K CA 1.125 57.114 56.287 -0.497 0.000 0.933 78 K CB -0.183 32.065 32.500 -0.420 0.000 0.717 78 K HN 0.430 nan 8.250 nan 0.000 0.442 79 K N 1.435 121.772 120.400 -0.105 0.000 2.103 79 K HA -0.243 4.078 4.320 0.000 0.000 0.207 79 K C 2.005 178.420 176.600 -0.309 0.000 1.048 79 K CA 1.862 58.084 56.287 -0.108 0.000 0.930 79 K CB 0.076 32.556 32.500 -0.032 0.000 0.716 79 K HN 0.302 nan 8.250 nan 0.000 0.444 80 Q N -1.095 118.628 119.800 -0.127 0.000 2.403 80 Q HA -0.043 4.297 4.340 0.000 0.000 0.203 80 Q C 1.333 177.362 176.000 0.049 0.000 0.932 80 Q CA 0.171 55.921 55.803 -0.088 0.000 0.945 80 Q CB 0.028 28.886 28.738 0.199 0.000 1.045 80 Q HN 0.098 nan 8.270 nan 0.000 0.511 81 F N 2.241 122.115 119.950 -0.127 0.000 2.102 81 F HA 0.035 4.562 4.527 0.001 0.000 0.298 81 F C -0.609 175.230 175.800 0.065 0.000 1.105 81 F CA 0.314 58.337 58.000 0.037 0.000 1.239 81 F CB -1.446 37.645 39.000 0.152 0.000 0.991 81 F HN 0.131 nan 8.300 nan 0.000 0.474 82 P HA -0.179 nan 4.420 nan 0.000 0.216 82 P C 1.383 178.759 177.300 0.126 0.000 1.150 82 P CA 1.537 64.668 63.100 0.051 0.000 0.837 82 P CB -0.257 31.416 31.700 -0.045 0.000 0.786 83 Y N -1.261 119.090 120.300 0.085 0.000 2.181 83 Y HA -0.087 4.463 4.550 0.000 0.000 0.288 83 Y C 2.467 178.339 175.900 -0.047 0.000 1.146 83 Y CA 0.522 58.643 58.100 0.034 0.000 1.164 83 Y CB -1.830 36.662 38.460 0.054 0.000 0.982 83 Y HN -0.068 nan 8.280 nan 0.000 0.515 84 M N -0.265 119.338 119.600 0.005 0.000 2.080 84 M HA -0.200 4.281 4.480 0.000 0.000 0.260 84 M C 2.498 178.698 176.300 -0.166 0.000 1.068 84 M CA 1.930 57.037 55.300 -0.322 0.000 1.109 84 M CB -0.506 31.663 32.600 -0.718 0.000 1.342 84 M HN 0.277 nan 8.290 nan 0.000 0.405 85 A N 0.212 123.055 122.820 0.039 0.000 1.902 85 A HA -0.200 4.120 4.320 0.000 0.000 0.217 85 A C 1.874 179.504 177.584 0.076 0.000 1.181 85 A CA 2.203 54.340 52.037 0.166 0.000 0.623 85 A CB -0.932 18.157 19.000 0.148 0.000 0.818 85 A HN 0.515 nan 8.150 nan 0.000 0.443 86 N N -0.534 118.182 118.700 0.027 0.000 2.084 86 N HA -0.151 4.589 4.740 0.000 0.000 0.190 86 N C 1.875 177.231 175.510 -0.257 0.000 1.030 86 N CA 1.654 54.654 53.050 -0.082 0.000 0.849 86 N CB -0.225 38.264 38.487 0.002 0.000 1.012 86 N HN 0.380 nan 8.380 nan 0.000 0.423 87 Q N -0.880 118.887 119.800 -0.055 0.000 2.167 87 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 87 Q C 1.612 177.701 176.000 0.149 0.000 0.970 87 Q CA 0.852 56.706 55.803 0.086 0.000 0.855 87 Q CB -0.593 28.246 28.738 0.169 0.000 0.911 87 Q HN 0.552 nan 8.270 nan 0.000 0.438 88 Y N 2.033 122.291 120.300 -0.071 0.000 2.224 88 Y HA -0.181 4.369 4.550 0.001 0.000 0.289 88 Y C 1.877 177.762 175.900 -0.026 0.000 1.146 88 Y CA 1.358 59.441 58.100 -0.028 0.000 1.182 88 Y CB 0.053 38.488 38.460 -0.042 0.000 0.983 88 Y HN 0.017 nan 8.280 nan 0.000 0.524 89 K N -1.092 119.243 120.400 -0.109 0.000 2.152 89 K HA -0.219 4.102 4.320 0.000 0.000 0.206 89 K C 1.674 178.190 176.600 -0.140 0.000 1.048 89 K CA 2.041 58.215 56.287 -0.188 0.000 0.933 89 K CB -0.371 32.010 32.500 -0.199 0.000 0.721 89 K HN 0.605 nan 8.250 nan 0.000 0.447 90 H N -1.909 117.112 119.070 -0.081 0.000 2.465 90 H HA 0.049 4.605 4.556 0.000 0.000 0.289 90 H C 1.252 176.351 175.328 -0.382 0.000 1.022 90 H CA 0.552 56.460 56.048 -0.233 0.000 1.340 90 H CB 0.260 29.851 29.762 -0.286 0.000 1.437 90 H HN 0.060 nan 8.280 nan 0.000 0.539 91 F N 0.583 120.546 119.950 0.022 0.000 2.717 91 F HA 0.149 4.676 4.527 0.001 0.000 0.295 91 F C 2.183 177.935 175.800 -0.080 0.000 1.117 91 F CA 0.039 58.032 58.000 -0.011 0.000 1.361 91 F CB 0.330 39.338 39.000 0.013 0.000 1.112 91 F HN -0.096 nan 8.300 nan 0.000 0.594 92 K N 0.895 121.230 120.400 -0.109 0.000 2.020 92 K HA -0.227 4.094 4.320 0.000 0.000 0.212 92 K C 2.098 178.639 176.600 -0.099 0.000 1.050 92 K CA 2.178 58.306 56.287 -0.265 0.000 0.929 92 K CB -0.310 31.728 32.500 -0.770 0.000 0.714 92 K HN 0.280 nan 8.250 nan 0.000 0.443 93 S N 0.091 115.728 115.700 -0.105 0.000 2.555 93 S HA -0.086 4.384 4.470 0.000 0.000 0.230 93 S C 1.320 175.908 174.600 -0.021 0.000 0.978 93 S CA 0.613 58.778 58.200 -0.059 0.000 0.934 93 S CB -0.024 63.133 63.200 -0.072 0.000 0.766 93 S HN 0.414 nan 8.310 nan 0.000 0.533 94 Q N 0.669 120.476 119.800 0.011 0.000 2.280 94 Q HA 0.322 4.662 4.340 0.000 0.000 0.202 94 Q C 0.950 177.010 176.000 0.100 0.000 0.903 94 Q CA 0.155 55.993 55.803 0.059 0.000 0.948 94 Q CB 0.212 29.006 28.738 0.093 0.000 1.058 94 Q HN 0.754 nan 8.270 nan 0.000 0.493 95 G N 0.624 109.472 108.800 0.080 0.000 2.137 95 G HA2 -0.224 3.736 3.960 0.000 0.000 0.237 95 G HA3 -0.224 3.736 3.960 0.000 0.000 0.237 95 G C -0.086 174.880 174.900 0.110 0.000 1.002 95 G CA -0.076 45.073 45.100 0.082 0.000 0.702 95 G HN 0.216 nan 8.290 nan 0.000 0.515 96 V N 0.248 120.251 119.914 0.149 0.000 2.370 96 V HA 0.672 4.792 4.120 0.000 0.000 0.283 96 V C 0.174 176.399 176.094 0.218 0.000 1.023 96 V CA -0.733 61.663 62.300 0.160 0.000 0.857 96 V CB 1.760 33.670 31.823 0.146 0.000 0.985 96 V HN 0.410 nan 8.190 nan 0.000 0.443 97 E N 4.142 124.465 120.200 0.204 0.000 2.191 97 E HA 0.604 4.954 4.350 0.000 0.000 0.274 97 E C -1.041 175.664 176.600 0.176 0.000 0.948 97 E CA -0.452 56.099 56.400 0.253 0.000 0.802 97 E CB 1.568 31.369 29.700 0.168 0.000 1.137 97 E HN 0.584 nan 8.360 nan 0.000 0.397 98 I N 3.508 124.107 120.570 0.048 0.000 2.392 98 I HA 0.336 4.506 4.170 0.000 0.000 0.295 98 I C -0.792 175.299 176.117 -0.043 0.000 0.985 98 I CA -1.029 60.203 61.300 -0.113 0.000 1.221 98 I CB 1.648 39.309 38.000 -0.564 0.000 1.366 98 I HN 0.247 nan 8.210 nan 0.000 0.467 99 V N 6.009 125.935 119.914 0.020 0.000 2.380 99 V HA 0.442 4.562 4.120 0.000 0.000 0.286 99 V C 0.111 176.216 176.094 0.019 0.000 1.015 99 V CA -0.601 61.730 62.300 0.052 0.000 0.834 99 V CB 1.469 33.358 31.823 0.110 0.000 1.009 99 V HN 0.810 nan 8.190 nan 0.000 0.428 100 A N 5.261 128.134 122.820 0.088 0.000 2.478 100 A HA 0.649 4.970 4.320 0.000 0.000 0.327 100 A C -0.178 177.633 177.584 0.379 0.000 1.431 100 A CA -0.358 51.800 52.037 0.200 0.000 1.014 100 A CB 0.379 19.490 19.000 0.186 0.000 1.143 100 A HN 0.666 nan 8.150 nan 0.000 0.532 101 V N 4.773 124.726 119.914 0.064 0.000 2.387 101 V HA 0.040 4.160 4.120 0.000 0.000 0.260 101 V C 0.806 176.798 176.094 -0.170 0.000 1.054 101 V CA -0.584 61.599 62.300 -0.195 0.000 0.967 101 V CB 0.182 31.497 31.823 -0.846 0.000 1.036 101 V HN 0.905 nan 8.190 nan 0.000 0.481 102 N N 4.420 122.970 118.700 -0.251 0.000 2.470 102 N HA 0.093 4.833 4.740 0.000 0.000 0.268 102 N C -0.529 174.738 175.510 -0.405 0.000 1.136 102 N CA -0.317 52.279 53.050 -0.756 0.000 0.961 102 N CB 1.679 39.756 38.487 -0.684 0.000 1.067 102 N HN 0.403 nan 8.380 nan 0.000 0.468 103 V N 3.751 123.437 119.914 -0.380 0.000 2.338 103 V HA 0.261 4.382 4.120 0.000 0.000 0.255 103 V C 1.438 177.472 176.094 -0.099 0.000 1.082 103 V CA 0.230 62.456 62.300 -0.123 0.000 0.951 103 V CB 0.075 31.903 31.823 0.009 0.000 1.102 103 V HN 0.989 nan 8.190 nan 0.000 0.489 104 G N 3.887 112.635 108.800 -0.088 0.000 2.166 104 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 104 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 104 G C 0.103 174.966 174.900 -0.061 0.000 0.986 104 G CA 0.401 45.467 45.100 -0.057 0.000 0.683 104 G HN 0.632 nan 8.290 nan 0.000 0.527 105 E N 0.494 120.633 120.200 -0.102 0.000 2.280 105 E HA 0.524 4.874 4.350 0.000 0.000 0.264 105 E C 0.886 177.456 176.600 -0.050 0.000 1.064 105 E CA -0.006 56.346 56.400 -0.080 0.000 0.900 105 E CB 0.926 30.549 29.700 -0.129 0.000 1.123 105 E HN 0.460 nan 8.360 nan 0.000 0.418 106 S N 0.727 116.416 115.700 -0.019 0.000 2.585 106 S HA 0.041 4.511 4.470 0.000 0.000 0.273 106 S C 0.980 175.596 174.600 0.027 0.000 1.339 106 S CA -0.511 57.691 58.200 0.004 0.000 1.028 106 S CB 1.496 64.705 63.200 0.014 0.000 0.906 106 S HN 0.667 nan 8.310 nan 0.000 0.528 107 K N 1.461 121.881 120.400 0.032 0.000 2.044 107 K HA -0.144 4.177 4.320 0.000 0.000 0.210 107 K C 1.786 178.447 176.600 0.100 0.000 1.049 107 K CA 2.009 58.330 56.287 0.056 0.000 0.927 107 K CB -0.437 32.079 32.500 0.028 0.000 0.713 107 K HN 0.804 nan 8.250 nan 0.000 0.443 108 I N 0.627 121.247 120.570 0.083 0.000 2.202 108 I HA -0.246 3.924 4.170 0.000 0.000 0.242 108 I C 2.513 178.722 176.117 0.153 0.000 1.091 108 I CA 1.126 62.498 61.300 0.119 0.000 1.368 108 I CB -0.454 37.595 38.000 0.082 0.000 1.058 108 I HN 0.280 nan 8.210 nan 0.000 0.410 109 A N 0.595 123.483 122.820 0.112 0.000 1.883 109 A HA -0.172 4.148 4.320 0.000 0.000 0.217 109 A C 2.442 180.131 177.584 0.174 0.000 1.186 109 A CA 2.039 54.147 52.037 0.118 0.000 0.624 109 A CB -1.021 18.018 19.000 0.066 0.000 0.822 109 A HN 0.252 nan 8.150 nan 0.000 0.444 110 V N -0.683 119.331 119.914 0.166 0.000 2.358 110 V HA -0.247 3.873 4.120 0.000 0.000 0.246 110 V C 2.463 178.761 176.094 0.339 0.000 1.047 110 V CA 2.460 64.911 62.300 0.252 0.000 1.035 110 V CB -1.001 30.926 31.823 0.173 0.000 0.658 110 V HN 0.853 nan 8.190 nan 0.000 0.452 111 H N 0.947 120.120 119.070 0.172 0.000 2.321 111 H HA -0.147 4.409 4.556 0.000 0.000 0.300 111 H C 2.164 177.569 175.328 0.128 0.000 1.087 111 H CA 2.428 58.556 56.048 0.134 0.000 1.319 111 H CB -0.362 29.451 29.762 0.085 0.000 1.379 111 H HN 0.516 nan 8.280 nan 0.000 0.501 112 N N -0.956 117.799 118.700 0.092 0.000 2.061 112 N HA -0.215 4.525 4.740 0.000 0.000 0.193 112 N C 1.669 177.215 175.510 0.060 0.000 1.030 112 N CA 1.221 54.293 53.050 0.037 0.000 0.856 112 N CB -0.308 38.249 38.487 0.116 0.000 1.023 112 N HN 0.259 nan 8.380 nan 0.000 0.424 113 F N 1.743 121.721 119.950 0.047 0.000 2.095 113 F HA -0.133 4.394 4.527 0.001 0.000 0.298 113 F C 2.300 178.144 175.800 0.072 0.000 1.104 113 F CA 1.348 59.394 58.000 0.076 0.000 1.232 113 F CB -0.233 38.839 39.000 0.119 0.000 0.987 113 F HN -0.029 nan 8.300 nan 0.000 0.475 114 M N 0.234 119.879 119.600 0.075 0.000 2.082 114 M HA -0.298 4.183 4.480 0.000 0.000 0.258 114 M C 2.119 178.286 176.300 -0.222 0.000 1.069 114 M CA 2.198 57.444 55.300 -0.089 0.000 1.102 114 M CB -0.504 32.086 32.600 -0.016 0.000 1.336 114 M HN 0.042 nan 8.290 nan 0.000 0.404 115 K N -0.294 119.961 120.400 -0.243 0.000 2.002 115 K HA -0.085 4.236 4.320 0.000 0.000 0.209 115 K C 2.079 178.570 176.600 -0.182 0.000 1.048 115 K CA 1.824 57.974 56.287 -0.227 0.000 0.930 115 K CB -0.257 32.088 32.500 -0.258 0.000 0.714 115 K HN 0.191 nan 8.250 nan 0.000 0.438 116 S N 0.001 115.596 115.700 -0.175 0.000 2.383 116 S HA -0.138 4.332 4.470 0.000 0.000 0.227 116 S C 1.616 176.104 174.600 -0.187 0.000 1.026 116 S CA 1.004 59.116 58.200 -0.146 0.000 0.981 116 S CB -0.259 62.887 63.200 -0.090 0.000 0.818 116 S HN 0.280 nan 8.310 nan 0.000 0.472 117 Y N 1.424 121.429 120.300 -0.492 0.000 2.511 117 Y HA 0.287 4.837 4.550 0.000 0.000 0.279 117 Y C 1.558 177.277 175.900 -0.303 0.000 1.157 117 Y CA 0.041 57.848 58.100 -0.488 0.000 1.300 117 Y CB -0.112 37.810 38.460 -0.897 0.000 1.052 117 Y HN 0.335 nan 8.280 nan 0.000 0.529 118 G N 0.502 109.184 108.800 -0.198 0.000 2.160 118 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 118 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 118 G C -0.088 174.688 174.900 -0.206 0.000 1.022 118 G CA 0.231 45.220 45.100 -0.185 0.000 0.741 118 G HN 0.142 nan 8.290 nan 0.000 0.508 119 V N 1.365 121.110 119.914 -0.282 0.000 2.599 119 V HA 0.219 4.339 4.120 0.000 0.000 0.300 119 V C 1.269 177.039 176.094 -0.541 0.000 1.034 119 V CA 0.890 62.830 62.300 -0.599 0.000 1.115 119 V CB 1.071 32.446 31.823 -0.747 0.000 0.934 119 V HN 0.724 nan 8.190 nan 0.000 0.485 120 N N 3.589 121.949 118.700 -0.566 0.000 2.197 120 N HA 0.135 4.875 4.740 0.000 0.000 0.228 120 N C -0.556 174.893 175.510 -0.102 0.000 1.212 120 N CA -0.313 52.613 53.050 -0.207 0.000 0.883 120 N CB 0.407 38.892 38.487 -0.004 0.000 1.107 120 N HN 0.485 nan 8.380 nan 0.000 0.519 121 F N -1.185 118.617 119.950 -0.246 0.000 2.611 121 F HA 0.852 5.379 4.527 0.000 0.000 0.324 121 F C -2.886 172.738 175.800 -0.293 0.000 1.061 121 F CA -3.122 54.583 58.000 -0.492 0.000 0.954 121 F CB -0.088 38.337 39.000 -0.959 0.000 1.301 121 F HN -0.324 nan 8.300 nan 0.000 0.482 122 P HA 0.281 nan 4.420 nan 0.000 0.267 122 P C -1.053 176.345 177.300 0.162 0.000 1.205 122 P CA -0.169 62.980 63.100 0.083 0.000 0.765 122 P CB 1.160 32.912 31.700 0.086 0.000 0.828 123 V N 4.481 124.490 119.914 0.157 0.000 2.487 123 V HA 0.413 4.533 4.120 0.000 0.000 0.298 123 V C 0.238 176.455 176.094 0.205 0.000 1.028 123 V CA -0.691 61.766 62.300 0.263 0.000 0.860 123 V CB 2.042 34.072 31.823 0.345 0.000 0.991 123 V HN 0.410 nan 8.190 nan 0.000 0.427 124 V N 3.480 123.505 119.914 0.185 0.000 2.769 124 V HA 0.692 4.813 4.120 0.000 0.000 0.312 124 V C -0.577 175.551 176.094 0.056 0.000 1.058 124 V CA -0.948 61.420 62.300 0.113 0.000 0.952 124 V CB 1.993 33.886 31.823 0.117 0.000 1.019 124 V HN 0.642 nan 8.190 nan 0.000 0.445 125 L N 2.429 123.671 121.223 0.032 0.000 2.272 125 L HA 0.437 4.778 4.340 0.000 0.000 0.284 125 L C -0.130 176.717 176.870 -0.038 0.000 1.045 125 L CA -0.216 54.618 54.840 -0.011 0.000 0.842 125 L CB 0.882 42.947 42.059 0.011 0.000 1.224 125 L HN 0.746 nan 8.230 nan 0.000 0.430 126 D N 1.522 121.872 120.400 -0.083 0.000 2.688 126 D HA -0.011 4.629 4.640 0.000 0.000 0.228 126 D C 1.640 177.912 176.300 -0.048 0.000 1.116 126 D CA -0.000 53.955 54.000 -0.075 0.000 1.023 126 D CB 0.555 41.304 40.800 -0.086 0.000 1.100 126 D HN 0.613 nan 8.370 nan 0.000 0.487 127 T N -1.229 113.306 114.554 -0.032 0.000 2.759 127 T HA -0.257 4.093 4.350 0.000 0.000 0.269 127 T C 1.104 175.791 174.700 -0.021 0.000 1.042 127 T CA 1.390 63.474 62.100 -0.026 0.000 1.140 127 T CB -0.095 68.766 68.868 -0.013 0.000 0.864 127 T HN 0.315 nan 8.240 nan 0.000 0.455 128 D N 0.332 120.724 120.400 -0.014 0.000 2.462 128 D HA 0.171 4.811 4.640 0.000 0.000 0.221 128 D C 0.771 177.066 176.300 -0.008 0.000 1.173 128 D CA -0.588 53.406 54.000 -0.010 0.000 0.831 128 D CB -0.423 40.375 40.800 -0.004 0.000 1.001 128 D HN 0.509 nan 8.370 nan 0.000 0.499 129 R N -0.640 119.854 120.500 -0.009 0.000 3.989 129 R HA -0.221 4.120 4.340 0.000 0.000 0.377 129 R C 1.164 177.468 176.300 0.006 0.000 1.158 129 R CA 1.160 57.260 56.100 -0.000 0.000 1.035 129 R CB -2.079 28.218 30.300 -0.005 0.000 1.557 129 R HN 0.298 nan 8.270 nan 0.000 0.551 130 Q N 0.203 120.007 119.800 0.007 0.000 2.167 130 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 130 Q C 1.902 177.922 176.000 0.035 0.000 0.970 130 Q CA 1.780 57.594 55.803 0.018 0.000 0.855 130 Q CB 0.215 28.968 28.738 0.025 0.000 0.911 130 Q HN 0.347 nan 8.270 nan 0.000 0.438 131 V N 0.889 120.815 119.914 0.020 0.000 2.407 131 V HA -0.222 3.899 4.120 0.000 0.000 0.245 131 V C 2.219 178.403 176.094 0.150 0.000 1.041 131 V CA 1.038 63.365 62.300 0.044 0.000 1.040 131 V CB -0.561 31.092 31.823 -0.283 0.000 0.671 131 V HN 0.274 nan 8.190 nan 0.000 0.455 132 L N 0.788 122.084 121.223 0.122 0.000 1.991 132 L HA -0.289 4.051 4.340 0.000 0.000 0.221 132 L C 2.194 179.006 176.870 -0.096 0.000 1.079 132 L CA 2.478 57.265 54.840 -0.088 0.000 0.778 132 L CB -0.839 41.210 42.059 -0.016 0.000 0.893 132 L HN 0.316 nan 8.230 nan 0.000 0.437 133 D N -0.188 120.197 120.400 -0.025 0.000 2.104 133 D HA -0.201 4.439 4.640 0.000 0.000 0.194 133 D C 2.187 178.474 176.300 -0.021 0.000 0.994 133 D CA 1.700 55.687 54.000 -0.023 0.000 0.830 133 D CB -0.390 40.404 40.800 -0.010 0.000 0.959 133 D HN 0.565 nan 8.370 nan 0.000 0.452 134 A N -0.220 122.609 122.820 0.014 0.000 1.972 134 A HA -0.186 4.134 4.320 0.000 0.000 0.219 134 A C 1.649 179.151 177.584 -0.137 0.000 1.169 134 A CA 1.034 53.058 52.037 -0.022 0.000 0.635 134 A CB -0.791 18.239 19.000 0.050 0.000 0.810 134 A HN 0.270 nan 8.150 nan 0.000 0.446 135 Y N 0.107 120.284 120.300 -0.205 0.000 2.466 135 Y HA 0.093 4.643 4.550 0.000 0.000 0.272 135 Y C 0.090 175.887 175.900 -0.173 0.000 1.169 135 Y CA -0.004 57.902 58.100 -0.324 0.000 1.285 135 Y CB 0.207 38.268 38.460 -0.666 0.000 1.078 135 Y HN 0.380 nan 8.280 nan 0.000 0.523 136 D N -0.494 119.882 120.400 -0.039 0.000 2.751 136 D HA -0.164 4.476 4.640 0.000 0.000 0.233 136 D C -0.409 175.890 176.300 -0.002 0.000 1.149 136 D CA 0.443 54.432 54.000 -0.017 0.000 0.682 136 D CB -1.530 39.269 40.800 -0.002 0.000 1.068 136 D HN 0.002 nan 8.370 nan 0.000 0.429 137 V N 0.431 120.303 119.914 -0.069 0.000 2.637 137 V HA 0.215 4.336 4.120 0.000 0.000 0.296 137 V C 1.411 177.472 176.094 -0.055 0.000 1.046 137 V CA 0.843 63.089 62.300 -0.090 0.000 1.066 137 V CB 1.722 33.352 31.823 -0.323 0.000 0.968 137 V HN 0.301 nan 8.190 nan 0.000 0.483 138 S N 5.184 120.867 115.700 -0.028 0.000 2.885 138 S HA 0.358 4.828 4.470 0.000 0.000 0.172 138 S C -1.746 172.863 174.600 0.014 0.000 0.703 138 S CA -0.052 58.142 58.200 -0.009 0.000 0.820 138 S CB -0.121 63.075 63.200 -0.007 0.000 0.766 138 S HN 0.774 nan 8.310 nan 0.000 0.605 139 P HA 0.394 nan 4.420 nan 0.000 0.276 139 P C -1.183 176.147 177.300 0.051 0.000 1.244 139 P CA -0.302 62.828 63.100 0.051 0.000 0.801 139 P CB 0.611 32.332 31.700 0.035 0.000 1.006 140 L N 1.728 123.001 121.223 0.083 0.000 2.334 140 L HA 0.492 4.832 4.340 0.000 0.000 0.272 140 L C -2.030 174.833 176.870 -0.013 0.000 1.020 140 L CA -2.428 52.434 54.840 0.036 0.000 0.812 140 L CB 1.554 43.609 42.059 -0.007 0.000 1.264 140 L HN 0.277 nan 8.230 nan 0.000 0.439 141 P HA 0.165 nan 4.420 nan 0.000 0.274 141 P C -0.846 176.470 177.300 0.027 0.000 1.231 141 P CA -0.180 62.945 63.100 0.042 0.000 0.790 141 P CB 1.061 32.793 31.700 0.052 0.000 0.951 142 T N 1.300 115.891 114.554 0.062 0.000 2.861 142 T HA 0.477 4.827 4.350 0.000 0.000 0.287 142 T C -0.533 174.140 174.700 -0.045 0.000 1.003 142 T CA -0.265 61.795 62.100 -0.066 0.000 0.977 142 T CB 1.163 69.957 68.868 -0.123 0.000 0.996 142 T HN 0.281 nan 8.240 nan 0.000 0.448 143 T N 3.006 117.384 114.554 -0.293 0.000 2.848 143 T HA 0.587 4.937 4.350 0.000 0.000 0.285 143 T C -0.961 173.400 174.700 -0.565 0.000 0.995 143 T CA -0.499 61.381 62.100 -0.366 0.000 0.970 143 T CB 0.467 69.004 68.868 -0.553 0.000 0.976 143 T HN 0.331 nan 8.240 nan 0.000 0.441 144 F N 3.019 122.857 119.950 -0.187 0.000 2.415 144 F HA 0.459 4.987 4.527 0.001 0.000 0.348 144 F C -0.060 175.613 175.800 -0.211 0.000 1.119 144 F CA -1.313 56.621 58.000 -0.111 0.000 1.069 144 F CB 0.956 40.013 39.000 0.096 0.000 1.124 144 F HN 0.114 nan 8.300 nan 0.000 0.472 145 L N 5.748 126.913 121.223 -0.097 0.000 2.255 145 L HA 0.459 4.799 4.340 0.000 0.000 0.289 145 L C -0.163 176.729 176.870 0.037 0.000 1.046 145 L CA -0.289 54.496 54.840 -0.092 0.000 0.816 145 L CB 0.565 42.504 42.059 -0.200 0.000 1.197 145 L HN 0.564 nan 8.230 nan 0.000 0.427 146 I N 3.852 124.467 120.570 0.075 0.000 2.404 146 I HA 0.276 4.446 4.170 0.000 0.000 0.293 146 I C 0.266 176.429 176.117 0.075 0.000 0.992 146 I CA -0.769 60.588 61.300 0.096 0.000 1.149 146 I CB 1.949 40.021 38.000 0.120 0.000 1.315 146 I HN 0.594 nan 8.210 nan 0.000 0.446 147 N N 6.772 125.512 118.700 0.066 0.000 2.408 147 N HA 0.299 5.040 4.740 0.000 0.000 0.260 147 N C -2.338 173.202 175.510 0.050 0.000 1.242 147 N CA -2.013 51.072 53.050 0.057 0.000 0.959 147 N CB -0.007 38.511 38.487 0.052 0.000 1.201 147 N HN 0.177 nan 8.380 nan 0.000 0.511 148 P HA -0.056 nan 4.420 nan 0.000 0.226 148 P C -0.102 177.216 177.300 0.030 0.000 1.146 148 P CA 1.188 64.311 63.100 0.039 0.000 0.773 148 P CB 0.153 31.875 31.700 0.038 0.000 0.772 149 E N -1.565 118.653 120.200 0.030 0.000 2.479 149 E HA 0.272 4.622 4.350 0.000 0.000 0.193 149 E C 1.383 177.996 176.600 0.022 0.000 1.049 149 E CA 0.448 56.862 56.400 0.023 0.000 0.870 149 E CB -0.727 28.986 29.700 0.023 0.000 0.944 149 E HN 0.086 nan 8.360 nan 0.000 0.492 150 G N 1.151 109.969 108.800 0.030 0.000 2.147 150 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 150 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 150 G C -0.083 174.841 174.900 0.041 0.000 1.005 150 G CA 0.019 45.138 45.100 0.032 0.000 0.713 150 G HN 0.049 nan 8.290 nan 0.000 0.515 151 K N 0.061 120.488 120.400 0.045 0.000 2.123 151 K HA 0.586 4.906 4.320 0.000 0.000 0.259 151 K C 0.317 176.961 176.600 0.073 0.000 0.960 151 K CA -0.839 55.478 56.287 0.050 0.000 0.872 151 K CB 2.432 34.956 32.500 0.040 0.000 1.079 151 K HN 0.063 nan 8.250 nan 0.000 0.440 152 V N 3.261 123.228 119.914 0.088 0.000 2.405 152 V HA -0.027 4.093 4.120 0.000 0.000 0.264 152 V C 1.607 177.750 176.094 0.083 0.000 1.048 152 V CA -0.168 62.209 62.300 0.128 0.000 0.966 152 V CB 0.716 32.652 31.823 0.188 0.000 1.015 152 V HN 0.698 nan 8.190 nan 0.000 0.477 153 V N 1.758 121.710 119.914 0.063 0.000 2.878 153 V HA 0.370 4.490 4.120 0.000 0.000 0.250 153 V C 0.646 176.748 176.094 0.014 0.000 1.075 153 V CA 1.021 63.349 62.300 0.046 0.000 1.096 153 V CB -0.052 31.808 31.823 0.061 0.000 0.724 153 V HN 0.654 nan 8.190 nan 0.000 0.467 154 K N -0.032 120.342 120.400 -0.044 0.000 2.589 154 K HA 0.551 4.871 4.320 0.000 0.000 0.265 154 K C -1.947 174.517 176.600 -0.226 0.000 0.935 154 K CA -0.345 55.849 56.287 -0.155 0.000 0.850 154 K CB 2.424 34.720 32.500 -0.339 0.000 1.372 154 K HN 0.040 nan 8.250 nan 0.000 0.420 155 V N 3.013 122.777 119.914 -0.251 0.000 2.487 155 V HA 0.548 4.668 4.120 0.000 0.000 0.298 155 V C -0.455 175.422 176.094 -0.363 0.000 1.028 155 V CA -0.972 61.079 62.300 -0.415 0.000 0.860 155 V CB 1.874 33.471 31.823 -0.378 0.000 0.991 155 V HN 0.420 nan 8.190 nan 0.000 0.427 156 V N 4.026 123.693 119.914 -0.412 0.000 2.409 156 V HA 0.557 4.677 4.120 0.000 0.000 0.291 156 V C 0.346 176.304 176.094 -0.227 0.000 1.020 156 V CA -0.437 61.704 62.300 -0.265 0.000 0.848 156 V CB 2.190 33.874 31.823 -0.232 0.000 0.990 156 V HN 1.018 nan 8.190 nan 0.000 0.430 157 T N 1.339 115.806 114.554 -0.145 0.000 2.902 157 T HA 0.820 5.171 4.350 0.000 0.000 0.283 157 T C 0.318 174.993 174.700 -0.041 0.000 1.009 157 T CA 0.179 62.221 62.100 -0.097 0.000 1.051 157 T CB 1.533 70.355 68.868 -0.077 0.000 0.999 157 T HN 1.943 nan 8.240 nan 0.000 0.474 158 G N 2.003 110.793 108.800 -0.018 0.000 2.795 158 G HA2 0.068 4.029 3.960 0.000 0.000 0.664 158 G HA3 0.068 4.029 3.960 0.000 0.000 0.664 158 G C -0.114 174.806 174.900 0.033 0.000 1.381 158 G CA -0.578 44.529 45.100 0.011 0.000 0.853 158 G HN 1.747 nan 8.290 nan 0.000 0.545 159 T N -0.903 113.684 114.554 0.056 0.000 2.928 159 T HA 0.497 4.847 4.350 0.000 0.000 0.305 159 T C 0.847 175.629 174.700 0.136 0.000 1.035 159 T CA 0.282 62.442 62.100 0.100 0.000 1.145 159 T CB 0.607 69.545 68.868 0.117 0.000 0.963 159 T HN 0.664 nan 8.240 nan 0.000 0.545 160 M N 3.161 122.877 119.600 0.194 0.000 2.300 160 M HA 0.328 4.808 4.480 0.000 0.000 0.348 160 M C 0.954 177.424 176.300 0.283 0.000 1.151 160 M CA -0.921 54.513 55.300 0.223 0.000 1.046 160 M CB 1.761 34.523 32.600 0.272 0.000 1.647 160 M HN 0.914 nan 8.290 nan 0.000 0.451 161 T N -2.139 112.519 114.554 0.173 0.000 2.860 161 T HA 0.096 4.446 4.350 0.000 0.000 0.299 161 T C 0.906 175.571 174.700 -0.059 0.000 1.045 161 T CA -0.495 61.618 62.100 0.022 0.000 1.071 161 T CB 1.096 69.941 68.868 -0.039 0.000 0.985 161 T HN 0.856 nan 8.240 nan 0.000 0.537 162 E N 0.406 120.322 120.200 -0.473 0.000 2.118 162 E HA -0.182 4.168 4.350 0.000 0.000 0.195 162 E C 2.197 178.773 176.600 -0.040 0.000 0.992 162 E CA 1.300 57.550 56.400 -0.250 0.000 0.804 162 E CB -0.297 29.161 29.700 -0.402 0.000 0.741 162 E HN 0.730 nan 8.360 nan 0.000 0.458 163 S N -0.308 115.347 115.700 -0.074 0.000 2.368 163 S HA -0.184 4.286 4.470 0.000 0.000 0.225 163 S C 1.989 176.622 174.600 0.055 0.000 1.030 163 S CA 1.463 59.657 58.200 -0.010 0.000 0.999 163 S CB -0.155 63.015 63.200 -0.050 0.000 0.844 163 S HN 0.288 nan 8.310 nan 0.000 0.459 164 M N 0.492 120.125 119.600 0.056 0.000 2.080 164 M HA -0.077 4.403 4.480 0.000 0.000 0.260 164 M C 2.083 178.497 176.300 0.191 0.000 1.068 164 M CA 1.653 57.010 55.300 0.095 0.000 1.109 164 M CB -0.548 32.165 32.600 0.187 0.000 1.342 164 M HN 0.364 nan 8.290 nan 0.000 0.405 165 I N -1.031 119.673 120.570 0.223 0.000 2.179 165 I HA -0.353 3.818 4.170 0.000 0.000 0.242 165 I C 2.715 178.884 176.117 0.086 0.000 1.088 165 I CA 1.343 62.777 61.300 0.223 0.000 1.357 165 I CB -0.818 37.247 38.000 0.108 0.000 1.051 165 I HN 0.418 nan 8.210 nan 0.000 0.409 166 H N 1.494 120.581 119.070 0.029 0.000 2.289 166 H HA -0.226 4.330 4.556 0.000 0.000 0.296 166 H C 1.636 176.931 175.328 -0.055 0.000 1.091 166 H CA 2.386 58.468 56.048 0.057 0.000 1.274 166 H CB -0.082 29.774 29.762 0.157 0.000 1.364 166 H HN 0.310 nan 8.280 nan 0.000 0.490 167 D N -0.076 120.340 120.400 0.026 0.000 2.097 167 D HA -0.138 4.503 4.640 0.000 0.000 0.197 167 D C 2.237 178.401 176.300 -0.227 0.000 0.984 167 D CA 0.989 54.919 54.000 -0.116 0.000 0.826 167 D CB -0.718 39.987 40.800 -0.158 0.000 0.973 167 D HN 0.432 nan 8.370 nan 0.000 0.460 168 Y N 0.651 120.922 120.300 -0.049 0.000 2.224 168 Y HA -0.051 4.499 4.550 0.000 0.000 0.289 168 Y C 2.566 178.381 175.900 -0.142 0.000 1.146 168 Y CA 0.745 58.818 58.100 -0.045 0.000 1.182 168 Y CB -0.475 38.006 38.460 0.035 0.000 0.983 168 Y HN -0.058 nan 8.280 nan 0.000 0.524 169 M N -0.709 118.784 119.600 -0.179 0.000 2.159 169 M HA -0.224 4.256 4.480 0.000 0.000 0.263 169 M C 1.868 177.772 176.300 -0.659 0.000 1.063 169 M CA 1.596 56.569 55.300 -0.546 0.000 1.110 169 M CB -0.426 31.485 32.600 -1.148 0.000 1.374 169 M HN 0.190 nan 8.290 nan 0.000 0.411 170 N N 0.462 118.791 118.700 -0.618 0.000 2.244 170 N HA -0.104 4.636 4.740 0.000 0.000 0.183 170 N C 1.316 176.788 175.510 -0.063 0.000 1.016 170 N CA 1.007 53.935 53.050 -0.202 0.000 0.866 170 N CB 0.009 38.420 38.487 -0.126 0.000 0.980 170 N HN 0.108 nan 8.380 nan 0.000 0.430 171 L N 0.760 121.946 121.223 -0.060 0.000 2.156 171 L HA 0.057 4.398 4.340 0.000 0.000 0.208 171 L C 1.745 178.638 176.870 0.039 0.000 1.095 171 L CA 1.090 55.940 54.840 0.015 0.000 0.770 171 L CB -0.793 41.301 42.059 0.059 0.000 0.914 171 L HN 0.374 nan 8.230 nan 0.000 0.439 172 I N -2.543 118.044 120.570 0.028 0.000 3.860 172 I HA 0.084 4.254 4.170 0.000 0.000 0.319 172 I C 1.004 177.147 176.117 0.043 0.000 1.279 172 I CA -0.339 60.989 61.300 0.046 0.000 1.220 172 I CB -0.346 37.692 38.000 0.062 0.000 1.027 172 I HN 0.075 nan 8.210 nan 0.000 0.428 173 K N 3.636 124.058 120.400 0.037 0.000 2.414 173 K HA 0.303 4.623 4.320 0.000 0.000 0.272 173 K C -2.305 174.336 176.600 0.068 0.000 0.993 173 K CA -1.238 55.095 56.287 0.077 0.000 0.964 173 K CB -0.298 32.286 32.500 0.142 0.000 0.925 173 K HN 0.027 nan 8.250 nan 0.000 0.487 174 P HA 0.056 nan 4.420 nan 0.000 0.274 174 P C 0.047 177.376 177.300 0.048 0.000 1.237 174 P CA -0.286 62.845 63.100 0.051 0.000 0.793 174 P CB 0.749 32.477 31.700 0.047 0.000 0.977 175 G N 0.000 108.823 108.800 0.038 0.000 5.446 175 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 175 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 175 G CA 0.000 45.119 45.100 0.032 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925