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 1wck_1_A DATA FIRST_RESID 80 DATA SEQUENCE GLGLPAGLYA FNSGGISLDL GINDPVPFNT VGSQFGTAIS QLDADTFVIS DATA SEQUENCE ETGFYKITVI ANTATASVLG GLTIQVNGVP VPGTGSSLIS LGAPIVIQAI DATA SEQUENCE TQITTTPSLV EVIVTGLGLS LALGTSASII IEKVAH 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 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 80 G C 0.000 174.889 174.900 -0.019 0.000 0.946 80 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 81 L N 0.896 122.111 121.223 -0.014 0.000 2.554 81 L HA 0.665 5.005 4.340 -0.001 0.000 0.225 81 L C 1.474 178.332 176.870 -0.020 0.000 1.104 81 L CA 0.131 54.964 54.840 -0.013 0.000 0.866 81 L CB -0.861 41.200 42.059 0.002 0.000 1.047 81 L HN 1.830 nan 8.230 nan 0.000 0.468 82 G N -0.188 108.600 108.800 -0.021 0.000 2.466 82 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.316 82 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.316 82 G C -1.045 173.861 174.900 0.009 0.000 1.270 82 G CA -0.596 44.490 45.100 -0.023 0.000 0.982 82 G HN 0.108 nan 8.290 nan 0.000 0.506 83 L N 1.367 122.627 121.223 0.063 0.000 2.343 83 L HA 0.449 4.788 4.340 -0.001 0.000 0.275 83 L C -0.779 176.224 176.870 0.222 0.000 1.056 83 L CA -1.783 53.129 54.840 0.119 0.000 0.804 83 L CB 1.786 43.964 42.059 0.197 0.000 1.203 83 L HN 0.509 nan 8.230 nan 0.000 0.440 84 P HA 0.007 nan 4.420 nan 0.000 0.221 84 P C -0.130 177.268 177.300 0.163 0.000 1.150 84 P CA 0.693 63.879 63.100 0.142 0.000 0.800 84 P CB 0.451 32.194 31.700 0.072 0.000 0.787 85 A N -1.390 121.428 122.820 -0.003 0.000 2.605 85 A HA 0.668 4.988 4.320 -0.001 0.000 0.294 85 A C -0.875 176.206 177.584 -0.839 0.000 1.062 85 A CA -0.014 51.762 52.037 -0.436 0.000 0.682 85 A CB 1.326 20.229 19.000 -0.162 0.000 1.278 85 A HN 0.200 nan 8.150 nan 0.000 0.410 86 G N -0.535 107.422 108.800 -1.406 0.000 2.703 86 G HA2 0.683 4.642 3.960 -0.001 0.000 0.294 86 G HA3 0.683 4.642 3.960 -0.001 0.000 0.294 86 G C -2.034 172.575 174.900 -0.485 0.000 1.451 86 G CA -0.314 44.296 45.100 -0.817 0.000 0.869 86 G HN 1.560 nan 8.290 nan 0.000 0.516 87 L N 1.036 122.147 121.223 -0.187 0.000 2.464 87 L HA 0.748 5.088 4.340 -0.001 0.000 0.266 87 L C -1.903 174.976 176.870 0.015 0.000 0.965 87 L CA -1.138 53.659 54.840 -0.071 0.000 0.833 87 L CB 2.260 44.259 42.059 -0.100 0.000 1.296 87 L HN 0.686 nan 8.230 nan 0.000 0.405 88 Y N 5.065 125.351 120.300 -0.024 0.000 2.341 88 Y HA 0.847 5.397 4.550 -0.001 0.000 0.338 88 Y C -0.889 175.056 175.900 0.074 0.000 0.965 88 Y CA -0.693 57.415 58.100 0.014 0.000 1.108 88 Y CB 1.578 40.091 38.460 0.088 0.000 1.180 88 Y HN 0.689 nan 8.280 nan 0.000 0.458 89 A N 6.405 129.083 122.820 -0.237 0.000 2.515 89 A HA 0.898 5.218 4.320 -0.001 0.000 0.296 89 A C -1.830 175.737 177.584 -0.028 0.000 1.094 89 A CA -0.550 51.336 52.037 -0.252 0.000 0.718 89 A CB 1.229 20.226 19.000 -0.007 0.000 1.307 89 A HN 0.987 nan 8.150 nan 0.000 0.408 90 F N -0.566 119.376 119.950 -0.013 0.000 2.711 90 F HA 0.645 5.172 4.527 -0.000 0.000 0.313 90 F C -0.958 174.964 175.800 0.203 0.000 1.141 90 F CA -1.009 57.111 58.000 0.200 0.000 0.941 90 F CB 1.559 40.593 39.000 0.056 0.000 1.349 90 F HN 0.522 nan 8.300 nan 0.000 0.464 91 N N 1.085 119.974 118.700 0.315 0.000 2.392 91 N HA 0.436 5.175 4.740 -0.001 0.000 0.283 91 N C -1.824 173.811 175.510 0.208 0.000 1.003 91 N CA -0.122 52.981 53.050 0.088 0.000 0.892 91 N CB 1.893 40.325 38.487 -0.091 0.000 1.193 91 N HN 0.776 nan 8.380 nan 0.000 0.487 92 S N 1.976 117.767 115.700 0.152 0.000 2.532 92 S HA 0.843 5.313 4.470 -0.001 0.000 0.299 92 S C -0.532 174.116 174.600 0.080 0.000 1.105 92 S CA -0.479 57.832 58.200 0.185 0.000 1.018 92 S CB 1.193 64.576 63.200 0.306 0.000 1.021 92 S HN 0.739 nan 8.310 nan 0.000 0.483 93 G N 1.510 110.349 108.800 0.064 0.000 2.646 93 G HA2 0.517 4.477 3.960 -0.001 0.000 0.291 93 G HA3 0.517 4.477 3.960 -0.001 0.000 0.291 93 G C 0.286 175.203 174.900 0.030 0.000 1.445 93 G CA -0.129 44.991 45.100 0.033 0.000 0.814 93 G HN 0.970 nan 8.290 nan 0.000 0.495 94 G N -0.942 107.870 108.800 0.020 0.000 2.939 94 G HA2 0.424 4.383 3.960 -0.001 0.000 0.210 94 G HA3 0.424 4.383 3.960 -0.001 0.000 0.210 94 G C 0.674 175.581 174.900 0.011 0.000 1.160 94 G CA 0.840 45.951 45.100 0.017 0.000 0.770 94 G HN 1.052 nan 8.290 nan 0.000 0.543 95 I N -2.054 118.521 120.570 0.007 0.000 2.892 95 I HA 0.651 4.820 4.170 -0.001 0.000 0.306 95 I C 0.061 176.179 176.117 0.001 0.000 1.078 95 I CA -1.247 60.055 61.300 0.003 0.000 1.032 95 I CB 2.096 40.096 38.000 -0.000 0.000 1.229 95 I HN -0.066 nan 8.210 nan 0.000 0.435 96 S N 3.437 119.136 115.700 -0.000 0.000 2.579 96 S HA 0.477 4.947 4.470 -0.001 0.000 0.275 96 S C -0.478 174.117 174.600 -0.009 0.000 1.345 96 S CA -0.598 57.600 58.200 -0.003 0.000 1.031 96 S CB 1.297 64.496 63.200 -0.001 0.000 0.892 96 S HN 0.679 nan 8.310 nan 0.000 0.529 97 L N 1.801 123.015 121.223 -0.015 0.000 2.325 97 L HA 0.577 4.917 4.340 -0.001 0.000 0.281 97 L C -1.494 175.362 176.870 -0.023 0.000 1.004 97 L CA -0.318 54.508 54.840 -0.024 0.000 0.823 97 L CB 1.442 43.479 42.059 -0.037 0.000 1.236 97 L HN 0.660 nan 8.230 nan 0.000 0.415 98 D N 6.389 126.776 120.400 -0.021 0.000 2.233 98 D HA 0.515 5.154 4.640 -0.001 0.000 0.240 98 D C -0.649 175.638 176.300 -0.021 0.000 1.074 98 D CA 0.108 54.097 54.000 -0.018 0.000 0.838 98 D CB 2.025 42.817 40.800 -0.013 0.000 1.124 98 D HN 0.445 nan 8.370 nan 0.000 0.475 99 L N 0.970 122.181 121.223 -0.020 0.000 2.370 99 L HA 0.664 5.004 4.340 -0.001 0.000 0.266 99 L C 0.860 177.722 176.870 -0.013 0.000 1.002 99 L CA -0.921 53.907 54.840 -0.021 0.000 0.818 99 L CB 2.298 44.341 42.059 -0.026 0.000 1.325 99 L HN 0.313 nan 8.230 nan 0.000 0.418 100 G N 0.895 109.688 108.800 -0.012 0.000 2.552 100 G HA2 0.537 4.497 3.960 -0.001 0.000 0.324 100 G HA3 0.537 4.497 3.960 -0.001 0.000 0.324 100 G C -0.669 174.228 174.900 -0.005 0.000 1.217 100 G CA -0.814 44.281 45.100 -0.007 0.000 0.989 100 G HN 0.596 nan 8.290 nan 0.000 0.490 101 I N 0.561 121.130 120.570 -0.002 0.000 2.845 101 I HA -0.129 4.040 4.170 -0.001 0.000 0.296 101 I C 0.603 176.720 176.117 0.000 0.000 1.216 101 I CA 0.507 61.808 61.300 0.001 0.000 1.438 101 I CB 0.306 38.307 38.000 0.001 0.000 1.342 101 I HN 0.705 nan 8.210 nan 0.000 0.577 102 N N 3.261 121.963 118.700 0.004 0.000 2.936 102 N HA -0.196 4.544 4.740 -0.001 0.000 0.236 102 N C -0.496 175.015 175.510 0.003 0.000 0.930 102 N CA 1.098 54.151 53.050 0.005 0.000 0.966 102 N CB -1.296 37.193 38.487 0.003 0.000 1.090 102 N HN 0.635 nan 8.380 nan 0.000 0.592 103 D N 1.879 122.278 120.400 -0.002 0.000 2.424 103 D HA 0.209 4.849 4.640 -0.001 0.000 0.244 103 D C -1.928 174.370 176.300 -0.002 0.000 1.134 103 D CA -0.689 53.306 54.000 -0.007 0.000 0.881 103 D CB 0.597 41.387 40.800 -0.016 0.000 1.191 103 D HN 0.182 nan 8.370 nan 0.000 0.445 104 P HA 0.074 nan 4.420 nan 0.000 0.278 104 P C -0.411 176.873 177.300 -0.027 0.000 1.238 104 P CA -0.516 62.591 63.100 0.011 0.000 0.794 104 P CB 0.772 32.483 31.700 0.017 0.000 0.955 105 V N 5.076 124.973 119.914 -0.029 0.000 2.508 105 V HA 0.153 4.272 4.120 -0.001 0.000 0.281 105 V C -1.570 174.327 176.094 -0.329 0.000 1.041 105 V CA -1.137 61.051 62.300 -0.187 0.000 1.016 105 V CB 0.268 31.960 31.823 -0.218 0.000 0.984 105 V HN 0.615 nan 8.190 nan 0.000 0.478 106 P HA 0.388 nan 4.420 nan 0.000 0.281 106 P C -1.144 175.801 177.300 -0.591 0.000 1.249 106 P CA -0.416 62.499 63.100 -0.309 0.000 0.810 106 P CB 0.746 32.336 31.700 -0.184 0.000 1.008 107 F N 1.254 121.187 119.950 -0.027 0.000 2.676 107 F HA 0.298 4.825 4.527 -0.001 0.000 0.371 107 F C 1.567 177.286 175.800 -0.135 0.000 1.141 107 F CA -0.532 57.453 58.000 -0.025 0.000 1.133 107 F CB 0.305 39.386 39.000 0.134 0.000 1.376 107 F HN 0.301 nan 8.300 nan 0.000 0.491 108 N N -0.278 118.379 118.700 -0.071 0.000 2.521 108 N HA -0.017 4.722 4.740 -0.001 0.000 0.188 108 N C -0.296 175.086 175.510 -0.213 0.000 1.146 108 N CA 0.314 53.290 53.050 -0.124 0.000 0.893 108 N CB 0.216 38.641 38.487 -0.103 0.000 0.975 108 N HN 0.308 nan 8.380 nan 0.000 0.451 109 T N 0.787 115.111 114.554 -0.384 0.000 2.928 109 T HA 0.277 4.627 4.350 -0.001 0.000 0.296 109 T C -0.622 173.742 174.700 -0.560 0.000 1.000 109 T CA -0.612 61.141 62.100 -0.578 0.000 0.989 109 T CB 2.740 70.967 68.868 -1.069 0.000 1.005 109 T HN -0.162 nan 8.240 nan 0.000 0.442 110 V N 3.215 122.954 119.914 -0.292 0.000 2.406 110 V HA 0.444 4.563 4.120 -0.001 0.000 0.272 110 V C 1.435 177.450 176.094 -0.132 0.000 1.043 110 V CA 0.097 62.290 62.300 -0.179 0.000 0.915 110 V CB 1.206 33.001 31.823 -0.046 0.000 0.988 110 V HN 1.157 nan 8.190 nan 0.000 0.466 111 G N 3.290 112.004 108.800 -0.143 0.000 2.411 111 G HA2 0.113 4.073 3.960 -0.001 0.000 0.213 111 G HA3 0.113 4.073 3.960 -0.001 0.000 0.213 111 G C 0.560 175.601 174.900 0.234 0.000 1.166 111 G CA 0.834 46.004 45.100 0.117 0.000 0.802 111 G HN 0.689 nan 8.290 nan 0.000 0.533 112 S N -0.946 114.898 115.700 0.241 0.000 2.543 112 S HA 0.520 4.990 4.470 -0.001 0.000 0.274 112 S C -1.891 172.833 174.600 0.207 0.000 1.149 112 S CA -0.710 57.639 58.200 0.248 0.000 0.866 112 S CB 1.497 64.886 63.200 0.316 0.000 1.111 112 S HN 0.528 nan 8.310 nan 0.000 0.457 113 Q N 2.467 122.379 119.800 0.185 0.000 2.340 113 Q HA 0.695 5.035 4.340 -0.001 0.000 0.276 113 Q C -1.462 174.667 176.000 0.215 0.000 1.048 113 Q CA -0.988 54.887 55.803 0.120 0.000 0.832 113 Q CB 1.701 30.471 28.738 0.054 0.000 1.373 113 Q HN 0.619 nan 8.270 nan 0.000 0.409 114 F N -0.993 118.992 119.950 0.059 0.000 2.599 114 F HA 0.874 5.401 4.527 -0.000 0.000 0.311 114 F C 0.300 176.131 175.800 0.052 0.000 1.076 114 F CA -0.168 57.862 58.000 0.049 0.000 0.937 114 F CB 1.526 40.550 39.000 0.040 0.000 1.282 114 F HN 1.002 nan 8.300 nan 0.000 0.460 115 G N 1.493 110.396 108.800 0.172 0.000 2.796 115 G HA2 0.090 4.050 3.960 -0.001 0.000 0.226 115 G HA3 0.090 4.050 3.960 -0.001 0.000 0.226 115 G C 0.224 175.140 174.900 0.027 0.000 1.381 115 G CA 0.079 45.226 45.100 0.077 0.000 0.867 115 G HN 1.905 nan 8.290 nan 0.000 0.552 116 T N -3.522 111.052 114.554 0.033 0.000 3.043 116 T HA 0.623 4.972 4.350 -0.001 0.000 0.272 116 T C 2.186 176.906 174.700 0.034 0.000 0.990 116 T CA 1.284 63.401 62.100 0.029 0.000 0.897 116 T CB 0.604 69.493 68.868 0.036 0.000 1.111 116 T HN 2.019 nan 8.240 nan 0.000 0.529 117 A N 1.602 124.452 122.820 0.050 0.000 2.019 117 A HA 0.366 4.686 4.320 -0.001 0.000 0.219 117 A C 0.825 178.451 177.584 0.069 0.000 1.164 117 A CA 0.627 52.723 52.037 0.098 0.000 0.644 117 A CB -0.525 18.587 19.000 0.186 0.000 0.805 117 A HN 0.675 nan 8.150 nan 0.000 0.449 118 I N -0.125 120.461 120.570 0.027 0.000 2.447 118 I HA 0.394 4.563 4.170 -0.001 0.000 0.287 118 I C -0.738 175.389 176.117 0.016 0.000 1.023 118 I CA -0.102 61.200 61.300 0.003 0.000 1.083 118 I CB 2.408 40.392 38.000 -0.026 0.000 1.245 118 I HN -0.029 nan 8.210 nan 0.000 0.434 119 S N 3.920 119.651 115.700 0.051 0.000 2.627 119 S HA 0.488 4.957 4.470 -0.001 0.000 0.283 119 S C -0.968 173.707 174.600 0.126 0.000 1.127 119 S CA -0.839 57.401 58.200 0.067 0.000 0.863 119 S CB 2.081 65.297 63.200 0.027 0.000 1.121 119 S HN 0.617 nan 8.310 nan 0.000 0.479 120 Q N 0.941 120.790 119.800 0.080 0.000 2.303 120 Q HA 0.416 4.755 4.340 -0.001 0.000 0.257 120 Q C 0.215 176.140 176.000 -0.125 0.000 0.941 120 Q CA -0.511 55.252 55.803 -0.067 0.000 0.931 120 Q CB 0.949 29.626 28.738 -0.102 0.000 1.215 120 Q HN 0.649 nan 8.270 nan 0.000 0.437 121 L N 4.266 125.381 121.223 -0.181 0.000 2.049 121 L HA 0.132 4.471 4.340 -0.001 0.000 0.203 121 L C -0.219 176.567 176.870 -0.140 0.000 1.074 121 L CA 1.961 56.724 54.840 -0.129 0.000 0.749 121 L CB 0.083 42.074 42.059 -0.112 0.000 0.907 121 L HN 0.902 nan 8.230 nan 0.000 0.439 122 D N -3.436 116.846 120.400 -0.198 0.000 2.812 122 D HA 0.380 5.020 4.640 -0.001 0.000 0.318 122 D C 0.742 176.906 176.300 -0.226 0.000 1.234 122 D CA -0.025 53.875 54.000 -0.167 0.000 0.989 122 D CB 0.362 41.091 40.800 -0.118 0.000 1.442 122 D HN -0.020 nan 8.370 nan 0.000 0.537 123 A N -0.538 122.188 122.820 -0.156 0.000 2.024 123 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 123 A C 1.185 178.697 177.584 -0.121 0.000 1.164 123 A CA 1.872 53.831 52.037 -0.130 0.000 0.643 123 A CB -0.686 18.259 19.000 -0.091 0.000 0.806 123 A HN 0.527 nan 8.150 nan 0.000 0.451 124 D N -1.331 118.986 120.400 -0.138 0.000 2.367 124 D HA 0.108 4.747 4.640 -0.001 0.000 0.207 124 D C -0.172 176.055 176.300 -0.122 0.000 1.034 124 D CA 0.820 54.778 54.000 -0.071 0.000 0.861 124 D CB 0.408 41.176 40.800 -0.053 0.000 0.943 124 D HN 0.312 nan 8.370 nan 0.000 0.515 125 T N 0.314 114.664 114.554 -0.340 0.000 2.971 125 T HA 0.456 4.806 4.350 -0.001 0.000 0.304 125 T C -0.666 173.702 174.700 -0.554 0.000 1.038 125 T CA -0.611 61.314 62.100 -0.292 0.000 1.007 125 T CB 1.408 70.190 68.868 -0.143 0.000 1.055 125 T HN -0.243 nan 8.240 nan 0.000 0.451 126 F N 1.272 121.197 119.950 -0.043 0.000 2.492 126 F HA 0.708 5.235 4.527 -0.001 0.000 0.327 126 F C 0.196 175.947 175.800 -0.082 0.000 1.079 126 F CA -1.153 56.803 58.000 -0.074 0.000 0.967 126 F CB 1.599 40.532 39.000 -0.110 0.000 1.169 126 F HN 0.307 nan 8.300 nan 0.000 0.472 127 V N 4.960 124.923 119.914 0.082 0.000 2.448 127 V HA 0.582 4.702 4.120 -0.001 0.000 0.295 127 V C -0.711 175.367 176.094 -0.026 0.000 1.025 127 V CA -0.581 61.721 62.300 0.005 0.000 0.859 127 V CB 1.230 33.045 31.823 -0.014 0.000 0.988 127 V HN 0.650 nan 8.190 nan 0.000 0.431 128 I N 6.451 126.965 120.570 -0.093 0.000 2.339 128 I HA 0.381 4.550 4.170 -0.001 0.000 0.290 128 I C 0.926 176.989 176.117 -0.089 0.000 0.994 128 I CA -0.097 61.103 61.300 -0.167 0.000 1.191 128 I CB 2.138 39.879 38.000 -0.431 0.000 1.343 128 I HN 0.820 nan 8.210 nan 0.000 0.458 129 S N 3.272 118.958 115.700 -0.025 0.000 2.559 129 S HA 0.320 4.790 4.470 -0.001 0.000 0.226 129 S C 0.230 174.855 174.600 0.043 0.000 1.000 129 S CA -0.454 57.750 58.200 0.007 0.000 0.948 129 S CB 0.047 63.255 63.200 0.014 0.000 0.870 129 S HN 0.642 nan 8.310 nan 0.000 0.497 130 E N 2.199 122.457 120.200 0.096 0.000 2.248 130 E HA 0.394 4.743 4.350 -0.001 0.000 0.267 130 E C -0.778 175.943 176.600 0.202 0.000 0.877 130 E CA -0.777 55.713 56.400 0.149 0.000 0.759 130 E CB 1.910 31.729 29.700 0.199 0.000 1.182 130 E HN 0.380 nan 8.360 nan 0.000 0.418 131 T N -0.297 114.340 114.554 0.139 0.000 2.860 131 T HA 0.626 4.975 4.350 -0.001 0.000 0.299 131 T C 0.685 175.496 174.700 0.185 0.000 1.045 131 T CA 0.173 62.350 62.100 0.128 0.000 1.071 131 T CB 1.195 70.095 68.868 0.054 0.000 0.985 131 T HN 0.784 nan 8.240 nan 0.000 0.537 132 G N 0.593 109.467 108.800 0.124 0.000 2.320 132 G HA2 0.307 4.267 3.960 -0.001 0.000 0.274 132 G HA3 0.307 4.267 3.960 -0.001 0.000 0.274 132 G C -1.671 173.184 174.900 -0.076 0.000 1.324 132 G CA -1.155 43.977 45.100 0.054 0.000 0.957 132 G HN 0.674 nan 8.290 nan 0.000 0.481 133 F N 0.320 120.220 119.950 -0.083 0.000 2.443 133 F HA 0.784 5.310 4.527 -0.000 0.000 0.335 133 F C -0.291 175.362 175.800 -0.246 0.000 1.104 133 F CA -0.376 57.598 58.000 -0.044 0.000 1.013 133 F CB 1.873 40.839 39.000 -0.056 0.000 1.136 133 F HN 0.386 nan 8.300 nan 0.000 0.470 134 Y N 1.457 121.823 120.300 0.111 0.000 2.425 134 Y HA 0.393 4.943 4.550 -0.001 0.000 0.344 134 Y C -0.260 175.660 175.900 0.034 0.000 0.969 134 Y CA -1.271 56.850 58.100 0.036 0.000 1.052 134 Y CB 2.092 40.541 38.460 -0.018 0.000 1.215 134 Y HN 0.411 nan 8.280 nan 0.000 0.451 135 K N 3.951 124.427 120.400 0.127 0.000 2.183 135 K HA 0.707 5.026 4.320 -0.001 0.000 0.274 135 K C -1.443 175.189 176.600 0.054 0.000 1.009 135 K CA -0.285 56.047 56.287 0.075 0.000 0.888 135 K CB 0.663 33.183 32.500 0.033 0.000 1.078 135 K HN 0.706 nan 8.250 nan 0.000 0.459 136 I N 2.770 123.357 120.570 0.029 0.000 2.466 136 I HA 0.197 4.367 4.170 -0.001 0.000 0.289 136 I C -0.509 175.601 176.117 -0.012 0.000 1.026 136 I CA -0.762 60.528 61.300 -0.017 0.000 1.078 136 I CB 2.227 40.208 38.000 -0.031 0.000 1.249 136 I HN 0.561 nan 8.210 nan 0.000 0.429 137 T N 5.947 120.485 114.554 -0.026 0.000 2.841 137 T HA 0.683 5.033 4.350 -0.001 0.000 0.285 137 T C -1.147 173.555 174.700 0.004 0.000 0.991 137 T CA -0.404 61.695 62.100 -0.002 0.000 0.966 137 T CB 1.242 70.112 68.868 0.004 0.000 0.962 137 T HN 0.250 nan 8.240 nan 0.000 0.438 138 V N 6.618 126.554 119.914 0.037 0.000 2.540 138 V HA 0.617 4.737 4.120 -0.001 0.000 0.302 138 V C -0.398 175.757 176.094 0.101 0.000 1.035 138 V CA -0.803 61.548 62.300 0.086 0.000 0.873 138 V CB 1.750 33.641 31.823 0.113 0.000 0.992 138 V HN 0.848 nan 8.190 nan 0.000 0.428 139 I N 3.707 124.360 120.570 0.139 0.000 2.436 139 I HA 0.763 4.932 4.170 -0.001 0.000 0.289 139 I C 0.025 176.228 176.117 0.143 0.000 1.010 139 I CA -0.556 60.814 61.300 0.118 0.000 1.098 139 I CB 1.956 40.016 38.000 0.101 0.000 1.266 139 I HN 0.675 nan 8.210 nan 0.000 0.434 140 A N 5.730 128.613 122.820 0.104 0.000 2.319 140 A HA 0.598 4.917 4.320 -0.001 0.000 0.310 140 A C -0.820 176.799 177.584 0.058 0.000 1.152 140 A CA -0.750 51.338 52.037 0.085 0.000 0.783 140 A CB 0.637 19.679 19.000 0.069 0.000 1.184 140 A HN 0.670 nan 8.150 nan 0.000 0.474 141 N N 2.805 121.536 118.700 0.052 0.000 2.437 141 N HA 0.245 4.984 4.740 -0.001 0.000 0.243 141 N C 0.220 175.746 175.510 0.026 0.000 1.041 141 N CA 0.107 53.180 53.050 0.038 0.000 0.940 141 N CB 1.488 39.999 38.487 0.040 0.000 1.133 141 N HN 0.789 nan 8.380 nan 0.000 0.506 142 T N -0.985 113.582 114.554 0.021 0.000 2.882 142 T HA 0.573 4.923 4.350 -0.001 0.000 0.287 142 T C 0.624 175.331 174.700 0.011 0.000 1.014 142 T CA -0.907 61.201 62.100 0.015 0.000 1.049 142 T CB 1.303 70.180 68.868 0.014 0.000 1.001 142 T HN 0.378 nan 8.240 nan 0.000 0.525 143 A N 1.760 124.585 122.820 0.008 0.000 2.332 143 A HA 0.503 4.823 4.320 -0.001 0.000 0.258 143 A C 1.663 179.251 177.584 0.006 0.000 1.087 143 A CA -0.172 51.869 52.037 0.006 0.000 0.802 143 A CB -0.075 18.927 19.000 0.003 0.000 1.042 143 A HN 1.098 nan 8.150 nan 0.000 0.489 144 T N -1.273 113.284 114.554 0.006 0.000 3.055 144 T HA 0.328 4.678 4.350 -0.001 0.000 0.265 144 T C 0.608 175.310 174.700 0.004 0.000 1.111 144 T CA 0.868 62.971 62.100 0.005 0.000 1.118 144 T CB -0.237 68.634 68.868 0.005 0.000 0.909 144 T HN 1.251 nan 8.240 nan 0.000 0.501 145 A N 0.812 123.634 122.820 0.003 0.000 2.285 145 A HA 0.743 5.062 4.320 -0.001 0.000 0.310 145 A C -0.129 177.456 177.584 0.002 0.000 1.266 145 A CA -0.655 51.383 52.037 0.002 0.000 0.832 145 A CB 1.206 20.207 19.000 0.002 0.000 1.163 145 A HN 0.282 nan 8.150 nan 0.000 0.499 146 S N 1.807 117.508 115.700 0.002 0.000 2.537 146 S HA 0.537 5.007 4.470 -0.001 0.000 0.271 146 S C -0.648 173.953 174.600 0.002 0.000 1.148 146 S CA -0.429 57.772 58.200 0.002 0.000 0.868 146 S CB 1.280 64.482 63.200 0.003 0.000 1.115 146 S HN 0.899 nan 8.310 nan 0.000 0.461 147 V N 4.183 124.097 119.914 0.001 0.000 2.843 147 V HA 0.188 4.307 4.120 -0.001 0.000 0.305 147 V C 0.488 176.585 176.094 0.004 0.000 1.065 147 V CA 0.116 62.417 62.300 0.002 0.000 1.116 147 V CB 0.728 32.552 31.823 0.001 0.000 0.968 147 V HN 0.772 nan 8.190 nan 0.000 0.487 148 L N 5.029 126.255 121.223 0.004 0.000 2.727 148 L HA 0.319 4.659 4.340 -0.001 0.000 0.237 148 L C 1.145 178.019 176.870 0.007 0.000 1.370 148 L CA -0.025 54.819 54.840 0.006 0.000 1.248 148 L CB -0.703 41.359 42.059 0.006 0.000 1.556 148 L HN 0.861 nan 8.230 nan 0.000 0.420 149 G N -0.493 108.311 108.800 0.007 0.000 2.582 149 G HA2 0.714 4.674 3.960 -0.001 0.000 0.232 149 G HA3 0.714 4.674 3.960 -0.001 0.000 0.232 149 G C -0.036 174.871 174.900 0.012 0.000 1.458 149 G CA 0.250 45.355 45.100 0.008 0.000 1.062 149 G HN 0.437 nan 8.290 nan 0.000 0.566 150 G N -2.228 106.580 108.800 0.014 0.000 2.619 150 G HA2 0.549 4.509 3.960 -0.001 0.000 0.305 150 G HA3 0.549 4.509 3.960 -0.001 0.000 0.305 150 G C -1.768 173.146 174.900 0.024 0.000 1.330 150 G CA -0.781 44.331 45.100 0.019 0.000 0.789 150 G HN 0.608 nan 8.290 nan 0.000 0.487 151 L N -0.587 120.655 121.223 0.031 0.000 2.350 151 L HA 0.830 5.170 4.340 -0.001 0.000 0.260 151 L C -0.259 176.636 176.870 0.041 0.000 1.015 151 L CA -0.816 54.048 54.840 0.041 0.000 0.821 151 L CB 2.680 44.772 42.059 0.055 0.000 1.370 151 L HN 0.701 nan 8.230 nan 0.000 0.416 152 T N 0.912 115.494 114.554 0.047 0.000 2.883 152 T HA 0.648 4.998 4.350 -0.001 0.000 0.301 152 T C -1.214 173.519 174.700 0.056 0.000 1.158 152 T CA -0.384 61.742 62.100 0.044 0.000 1.007 152 T CB 1.382 70.270 68.868 0.033 0.000 1.186 152 T HN 0.338 nan 8.240 nan 0.000 0.499 153 I N 3.296 123.895 120.570 0.048 0.000 2.331 153 I HA 0.393 4.562 4.170 -0.001 0.000 0.292 153 I C 0.273 176.412 176.117 0.037 0.000 0.998 153 I CA -0.503 60.827 61.300 0.050 0.000 1.267 153 I CB 1.479 39.501 38.000 0.036 0.000 1.386 153 I HN 0.482 nan 8.210 nan 0.000 0.476 154 Q N 5.098 124.922 119.800 0.041 0.000 2.337 154 Q HA 0.592 4.932 4.340 -0.001 0.000 0.266 154 Q C -1.287 174.723 176.000 0.017 0.000 1.023 154 Q CA -0.803 55.016 55.803 0.027 0.000 0.829 154 Q CB 3.258 32.013 28.738 0.029 0.000 1.306 154 Q HN 0.400 nan 8.270 nan 0.000 0.449 155 V N 3.729 123.643 119.914 0.000 0.000 2.409 155 V HA 0.186 4.306 4.120 -0.001 0.000 0.291 155 V C -0.148 175.936 176.094 -0.017 0.000 1.020 155 V CA -0.785 61.505 62.300 -0.018 0.000 0.848 155 V CB 1.385 33.186 31.823 -0.037 0.000 0.990 155 V HN 0.866 nan 8.190 nan 0.000 0.430 156 N N 4.137 122.827 118.700 -0.017 0.000 2.721 156 N HA -0.221 4.519 4.740 -0.001 0.000 0.249 156 N C 1.179 176.684 175.510 -0.008 0.000 1.072 156 N CA 1.466 54.507 53.050 -0.016 0.000 0.710 156 N CB -1.082 37.391 38.487 -0.022 0.000 0.993 156 N HN 1.533 nan 8.380 nan 0.000 0.547 157 G N -2.856 105.944 108.800 -0.002 0.000 2.179 157 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 157 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 157 G C -0.058 174.844 174.900 0.003 0.000 0.977 157 G CA 0.381 45.483 45.100 0.002 0.000 0.641 157 G HN 0.535 nan 8.290 nan 0.000 0.533 158 V N 1.534 121.449 119.914 0.002 0.000 2.384 158 V HA 0.475 4.595 4.120 -0.001 0.000 0.287 158 V C -1.902 174.196 176.094 0.006 0.000 1.020 158 V CA -1.909 60.393 62.300 0.003 0.000 0.850 158 V CB 1.907 33.729 31.823 -0.002 0.000 0.987 158 V HN 0.063 nan 8.190 nan 0.000 0.436 159 P HA 0.032 nan 4.420 nan 0.000 0.264 159 P C -0.258 177.050 177.300 0.013 0.000 1.193 159 P CA 0.115 63.224 63.100 0.015 0.000 0.763 159 P CB 0.386 32.096 31.700 0.016 0.000 0.810 160 V N 7.092 127.015 119.914 0.015 0.000 2.479 160 V HA 0.079 4.198 4.120 -0.001 0.000 0.281 160 V C -1.788 174.317 176.094 0.019 0.000 1.031 160 V CA -1.277 61.032 62.300 0.015 0.000 1.038 160 V CB -0.006 31.828 31.823 0.017 0.000 0.981 160 V HN 0.557 nan 8.190 nan 0.000 0.478 161 P HA 0.152 nan 4.420 nan 0.000 0.264 161 P C 1.003 178.316 177.300 0.022 0.000 1.183 161 P CA 1.474 64.586 63.100 0.020 0.000 0.763 161 P CB 0.480 32.191 31.700 0.020 0.000 0.807 162 G N 2.252 111.064 108.800 0.021 0.000 2.176 162 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.253 162 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.253 162 G C 0.814 175.728 174.900 0.023 0.000 0.979 162 G CA 0.568 45.681 45.100 0.021 0.000 0.641 162 G HN 0.660 nan 8.290 nan 0.000 0.530 163 T N -1.060 113.509 114.554 0.025 0.000 3.107 163 T HA 0.507 4.857 4.350 -0.001 0.000 0.249 163 T C 1.303 176.021 174.700 0.029 0.000 1.096 163 T CA 0.977 63.093 62.100 0.028 0.000 1.012 163 T CB 0.713 69.599 68.868 0.030 0.000 0.977 163 T HN 1.388 nan 8.240 nan 0.000 0.527 164 G N 0.819 109.634 108.800 0.025 0.000 2.358 164 G HA2 0.449 4.409 3.960 -0.001 0.000 0.273 164 G HA3 0.449 4.409 3.960 -0.001 0.000 0.273 164 G C -0.733 174.181 174.900 0.024 0.000 1.215 164 G CA -0.438 44.677 45.100 0.025 0.000 0.910 164 G HN 0.363 nan 8.290 nan 0.000 0.467 165 S N 1.124 116.840 115.700 0.026 0.000 2.571 165 S HA 0.679 5.149 4.470 -0.001 0.000 0.284 165 S C -0.247 174.367 174.600 0.023 0.000 1.128 165 S CA -0.606 57.609 58.200 0.025 0.000 0.970 165 S CB 1.397 64.614 63.200 0.028 0.000 1.039 165 S HN 0.547 nan 8.310 nan 0.000 0.485 166 S N 3.319 119.031 115.700 0.019 0.000 2.501 166 S HA 0.542 5.012 4.470 -0.001 0.000 0.301 166 S C -0.753 173.856 174.600 0.016 0.000 1.096 166 S CA -0.595 57.615 58.200 0.017 0.000 1.063 166 S CB 1.289 64.498 63.200 0.014 0.000 1.042 166 S HN 0.727 nan 8.310 nan 0.000 0.494 167 L N 4.643 125.875 121.223 0.015 0.000 2.360 167 L HA 0.410 4.750 4.340 -0.001 0.000 0.276 167 L C 0.444 177.321 176.870 0.011 0.000 1.121 167 L CA 0.517 55.365 54.840 0.014 0.000 0.845 167 L CB 0.027 42.094 42.059 0.013 0.000 1.143 167 L HN 0.807 nan 8.230 nan 0.000 0.452 168 I N 0.080 120.657 120.570 0.011 0.000 4.526 168 I HA 0.351 4.521 4.170 -0.001 0.000 0.330 168 I C 0.282 176.404 176.117 0.008 0.000 1.323 168 I CA -0.089 61.217 61.300 0.009 0.000 1.218 168 I CB 0.562 38.567 38.000 0.008 0.000 1.233 168 I HN 0.546 nan 8.210 nan 0.000 0.430 169 S N 2.378 118.083 115.700 0.009 0.000 2.640 169 S HA 0.579 5.049 4.470 -0.001 0.000 0.320 169 S C -0.369 174.237 174.600 0.009 0.000 1.097 169 S CA -0.589 57.616 58.200 0.008 0.000 1.092 169 S CB 0.788 63.993 63.200 0.008 0.000 0.988 169 S HN 0.299 nan 8.310 nan 0.000 0.470 170 L N 4.518 125.746 121.223 0.008 0.000 2.513 170 L HA 0.289 4.629 4.340 -0.001 0.000 0.272 170 L C 1.659 178.534 176.870 0.008 0.000 1.187 170 L CA 0.948 55.793 54.840 0.007 0.000 0.895 170 L CB 0.116 42.179 42.059 0.006 0.000 1.147 170 L HN 1.094 nan 8.230 nan 0.000 0.483 171 G N 2.069 110.874 108.800 0.009 0.000 2.199 171 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.254 171 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.254 171 G C 0.394 175.301 174.900 0.012 0.000 0.982 171 G CA -0.011 45.095 45.100 0.010 0.000 0.632 171 G HN 0.958 nan 8.290 nan 0.000 0.529 172 A N 1.422 124.250 122.820 0.013 0.000 2.351 172 A HA 0.696 5.016 4.320 -0.001 0.000 0.257 172 A C -1.308 176.287 177.584 0.019 0.000 1.087 172 A CA -0.528 51.518 52.037 0.015 0.000 0.798 172 A CB 0.453 19.462 19.000 0.013 0.000 1.033 172 A HN 0.283 nan 8.150 nan 0.000 0.488 173 P HA 0.315 nan 4.420 nan 0.000 0.278 173 P C -0.844 176.473 177.300 0.030 0.000 1.238 173 P CA 0.042 63.159 63.100 0.028 0.000 0.794 173 P CB 0.686 32.404 31.700 0.030 0.000 0.955 174 I N 2.345 122.937 120.570 0.037 0.000 2.315 174 I HA 0.228 4.398 4.170 -0.001 0.000 0.291 174 I C -0.041 176.104 176.117 0.047 0.000 1.006 174 I CA -0.715 60.608 61.300 0.039 0.000 1.265 174 I CB 1.253 39.278 38.000 0.041 0.000 1.387 174 I HN -0.001 nan 8.210 nan 0.000 0.475 175 V N 8.008 127.946 119.914 0.040 0.000 2.487 175 V HA 0.534 4.653 4.120 -0.001 0.000 0.298 175 V C -0.163 175.954 176.094 0.037 0.000 1.028 175 V CA -0.461 61.864 62.300 0.041 0.000 0.860 175 V CB 1.928 33.770 31.823 0.031 0.000 0.991 175 V HN 0.489 nan 8.190 nan 0.000 0.427 176 I N 5.014 125.609 120.570 0.042 0.000 2.582 176 I HA 0.586 4.756 4.170 -0.001 0.000 0.292 176 I C -0.543 175.592 176.117 0.030 0.000 1.066 176 I CA -0.522 60.800 61.300 0.037 0.000 1.053 176 I CB 2.306 40.333 38.000 0.044 0.000 1.241 176 I HN 0.785 nan 8.210 nan 0.000 0.421 177 Q N 5.311 125.127 119.800 0.025 0.000 2.423 177 Q HA 0.955 5.295 4.340 -0.001 0.000 0.278 177 Q C -1.729 174.286 176.000 0.025 0.000 1.097 177 Q CA -1.002 54.814 55.803 0.022 0.000 0.809 177 Q CB 3.307 32.056 28.738 0.018 0.000 1.391 177 Q HN 0.739 nan 8.270 nan 0.000 0.428 178 A N 1.883 124.720 122.820 0.028 0.000 2.612 178 A HA 0.680 5.000 4.320 -0.001 0.000 0.293 178 A C -1.549 176.067 177.584 0.053 0.000 1.075 178 A CA -0.815 51.245 52.037 0.038 0.000 0.680 178 A CB 1.415 20.437 19.000 0.037 0.000 1.279 178 A HN 0.717 nan 8.150 nan 0.000 0.411 179 I N 0.908 121.521 120.570 0.072 0.000 2.441 179 I HA 0.636 4.806 4.170 -0.001 0.000 0.295 179 I C 0.168 176.365 176.117 0.133 0.000 0.994 179 I CA -0.371 60.998 61.300 0.116 0.000 1.144 179 I CB 2.226 40.302 38.000 0.127 0.000 1.314 179 I HN 0.631 nan 8.210 nan 0.000 0.445 180 T N 4.917 119.562 114.554 0.152 0.000 2.909 180 T HA 0.250 4.599 4.350 -0.001 0.000 0.299 180 T C -1.130 173.597 174.700 0.046 0.000 1.073 180 T CA -0.501 61.654 62.100 0.093 0.000 0.999 180 T CB 1.687 70.580 68.868 0.041 0.000 1.098 180 T HN 0.627 nan 8.240 nan 0.000 0.477 181 Q N 4.177 123.910 119.800 -0.112 0.000 2.303 181 Q HA 0.436 4.775 4.340 -0.001 0.000 0.257 181 Q C -0.747 175.128 176.000 -0.208 0.000 0.941 181 Q CA -0.775 54.783 55.803 -0.409 0.000 0.931 181 Q CB 0.546 28.893 28.738 -0.651 0.000 1.215 181 Q HN 0.511 nan 8.270 nan 0.000 0.437 182 I N 4.608 125.097 120.570 -0.135 0.000 2.304 182 I HA 0.091 4.260 4.170 -0.001 0.000 0.291 182 I C 1.179 177.247 176.117 -0.081 0.000 1.018 182 I CA 0.125 61.374 61.300 -0.085 0.000 1.260 182 I CB 0.910 38.863 38.000 -0.078 0.000 1.390 182 I HN 0.796 nan 8.210 nan 0.000 0.475 183 T N 0.212 114.720 114.554 -0.077 0.000 2.985 183 T HA 0.116 4.465 4.350 -0.001 0.000 0.254 183 T C 0.668 175.348 174.700 -0.034 0.000 1.021 183 T CA -0.025 62.040 62.100 -0.058 0.000 0.957 183 T CB 0.168 68.999 68.868 -0.060 0.000 1.047 183 T HN 0.577 nan 8.240 nan 0.000 0.511 184 T N 1.065 115.597 114.554 -0.037 0.000 2.876 184 T HA 0.677 5.027 4.350 -0.001 0.000 0.289 184 T C -0.681 174.000 174.700 -0.032 0.000 1.014 184 T CA -0.592 61.491 62.100 -0.028 0.000 0.986 184 T CB 2.059 70.911 68.868 -0.026 0.000 1.021 184 T HN 0.333 nan 8.240 nan 0.000 0.458 185 T N 0.299 114.840 114.554 -0.022 0.000 2.893 185 T HA 0.753 5.103 4.350 -0.001 0.000 0.293 185 T C -2.735 171.954 174.700 -0.019 0.000 1.027 185 T CA -1.344 60.742 62.100 -0.023 0.000 0.988 185 T CB 0.978 69.840 68.868 -0.010 0.000 1.043 185 T HN 0.724 nan 8.240 nan 0.000 0.461 186 P HA 0.500 nan 4.420 nan 0.000 0.275 186 P C -0.756 176.518 177.300 -0.043 0.000 1.228 186 P CA -0.437 62.644 63.100 -0.032 0.000 0.786 186 P CB 0.900 32.584 31.700 -0.026 0.000 0.927 187 S N 0.963 116.624 115.700 -0.065 0.000 2.503 187 S HA 0.532 5.002 4.470 -0.001 0.000 0.301 187 S C -0.151 174.410 174.600 -0.065 0.000 1.087 187 S CA -0.673 57.484 58.200 -0.073 0.000 1.042 187 S CB 0.728 63.864 63.200 -0.108 0.000 1.043 187 S HN 0.298 nan 8.310 nan 0.000 0.489 188 L N 2.804 124.002 121.223 -0.042 0.000 2.307 188 L HA 0.650 4.989 4.340 -0.001 0.000 0.284 188 L C -0.903 175.967 176.870 -0.001 0.000 1.023 188 L CA -0.842 53.987 54.840 -0.018 0.000 0.810 188 L CB 1.508 43.558 42.059 -0.015 0.000 1.231 188 L HN 0.285 nan 8.230 nan 0.000 0.423 189 V N 2.807 122.748 119.914 0.046 0.000 2.448 189 V HA 0.478 4.597 4.120 -0.001 0.000 0.295 189 V C -0.268 175.930 176.094 0.174 0.000 1.025 189 V CA -0.582 61.765 62.300 0.078 0.000 0.859 189 V CB 1.846 33.696 31.823 0.046 0.000 0.988 189 V HN 0.770 nan 8.190 nan 0.000 0.431 190 E N 2.657 122.940 120.200 0.139 0.000 2.393 190 E HA 0.638 4.987 4.350 -0.001 0.000 0.273 190 E C -1.717 174.989 176.600 0.177 0.000 0.918 190 E CA -0.873 55.635 56.400 0.181 0.000 0.773 190 E CB 3.037 32.801 29.700 0.105 0.000 1.275 190 E HN 0.373 nan 8.360 nan 0.000 0.451 191 V N 3.032 123.093 119.914 0.245 0.000 2.347 191 V HA 0.338 4.457 4.120 -0.001 0.000 0.280 191 V C -0.457 175.717 176.094 0.133 0.000 1.021 191 V CA -0.635 61.788 62.300 0.206 0.000 0.847 191 V CB 0.872 32.891 31.823 0.327 0.000 0.990 191 V HN 0.484 nan 8.190 nan 0.000 0.444 192 I N 5.039 125.661 120.570 0.086 0.000 2.474 192 I HA 0.413 4.582 4.170 -0.001 0.000 0.294 192 I C 0.124 176.265 176.117 0.039 0.000 1.005 192 I CA -0.783 60.549 61.300 0.053 0.000 1.113 192 I CB 2.026 40.050 38.000 0.041 0.000 1.289 192 I HN 0.225 nan 8.210 nan 0.000 0.436 193 V N 5.426 125.355 119.914 0.024 0.000 2.572 193 V HA 0.275 4.395 4.120 -0.001 0.000 0.291 193 V C 0.811 176.914 176.094 0.015 0.000 1.039 193 V CA -0.098 62.212 62.300 0.017 0.000 1.055 193 V CB 1.069 32.896 31.823 0.006 0.000 0.969 193 V HN 0.981 nan 8.190 nan 0.000 0.482 194 T N 1.677 116.241 114.554 0.016 0.000 2.940 194 T HA 0.837 5.186 4.350 -0.001 0.000 0.288 194 T C 0.410 175.116 174.700 0.010 0.000 1.045 194 T CA 0.116 62.224 62.100 0.013 0.000 1.018 194 T CB 1.659 70.536 68.868 0.016 0.000 1.151 194 T HN 1.741 nan 8.240 nan 0.000 0.529 195 G N 0.302 109.107 108.800 0.009 0.000 2.601 195 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.252 195 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.252 195 G C 0.412 175.315 174.900 0.005 0.000 1.294 195 G CA 0.049 45.153 45.100 0.007 0.000 0.912 195 G HN 1.026 nan 8.290 nan 0.000 0.574 196 L N 2.081 123.307 121.223 0.004 0.000 2.599 196 L HA 0.497 4.836 4.340 -0.001 0.000 0.230 196 L C 1.538 178.408 176.870 0.001 0.000 1.141 196 L CA 0.944 55.786 54.840 0.002 0.000 0.877 196 L CB -0.854 41.207 42.059 0.002 0.000 1.009 196 L HN 1.686 nan 8.230 nan 0.000 0.447 197 G N -0.123 108.678 108.800 0.001 0.000 2.369 197 G HA2 0.283 4.243 3.960 -0.001 0.000 0.307 197 G HA3 0.283 4.243 3.960 -0.001 0.000 0.307 197 G C -2.256 172.644 174.900 0.000 0.000 1.327 197 G CA -0.767 44.333 45.100 -0.001 0.000 0.963 197 G HN -0.149 nan 8.290 nan 0.000 0.590 198 L N -0.391 120.830 121.223 -0.002 0.000 2.591 198 L HA 0.800 5.140 4.340 -0.001 0.000 0.257 198 L C -0.484 176.382 176.870 -0.006 0.000 0.935 198 L CA -0.327 54.512 54.840 -0.002 0.000 0.873 198 L CB 2.235 44.294 42.059 0.000 0.000 1.397 198 L HN 0.906 nan 8.230 nan 0.000 0.414 199 S N 4.188 119.885 115.700 -0.004 0.000 2.482 199 S HA 0.812 5.282 4.470 -0.001 0.000 0.303 199 S C -0.845 173.752 174.600 -0.005 0.000 1.091 199 S CA -0.565 57.630 58.200 -0.007 0.000 1.057 199 S CB 1.348 64.545 63.200 -0.005 0.000 1.031 199 S HN 0.510 nan 8.310 nan 0.000 0.485 200 L N 2.050 123.267 121.223 -0.010 0.000 2.334 200 L HA 0.721 5.061 4.340 -0.001 0.000 0.273 200 L C 0.518 177.387 176.870 -0.001 0.000 1.013 200 L CA -1.089 53.748 54.840 -0.006 0.000 0.816 200 L CB 1.377 43.425 42.059 -0.018 0.000 1.278 200 L HN 0.709 nan 8.230 nan 0.000 0.431 201 A N 1.838 124.663 122.820 0.007 0.000 2.406 201 A HA 0.450 4.770 4.320 -0.001 0.000 0.243 201 A C -0.132 177.460 177.584 0.013 0.000 1.082 201 A CA -0.470 51.574 52.037 0.011 0.000 0.786 201 A CB 0.220 19.229 19.000 0.015 0.000 1.029 201 A HN 0.596 nan 8.150 nan 0.000 0.495 202 L N 0.200 121.431 121.223 0.013 0.000 2.479 202 L HA 0.636 4.975 4.340 -0.001 0.000 0.270 202 L C 0.953 177.839 176.870 0.026 0.000 1.236 202 L CA 0.715 55.565 54.840 0.017 0.000 0.823 202 L CB -0.870 41.197 42.059 0.014 0.000 1.098 202 L HN 2.076 nan 8.230 nan 0.000 0.500 203 G N 0.954 109.775 108.800 0.034 0.000 2.520 203 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.248 203 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.248 203 G C 0.038 174.980 174.900 0.070 0.000 1.161 203 G CA -0.126 45.001 45.100 0.045 0.000 0.946 203 G HN 0.994 nan 8.290 nan 0.000 0.565 204 T N 1.897 116.493 114.554 0.070 0.000 2.782 204 T HA 0.490 4.840 4.350 -0.001 0.000 0.298 204 T C 1.670 176.426 174.700 0.093 0.000 0.944 204 T CA 0.749 62.915 62.100 0.110 0.000 1.001 204 T CB 0.915 69.827 68.868 0.073 0.000 0.932 204 T HN 1.165 nan 8.240 nan 0.000 0.524 205 S N 1.945 117.695 115.700 0.085 0.000 2.428 205 S HA 0.374 4.844 4.470 -0.001 0.000 0.230 205 S C 0.928 175.560 174.600 0.054 0.000 1.014 205 S CA -0.044 58.181 58.200 0.042 0.000 0.957 205 S CB 0.131 63.328 63.200 -0.004 0.000 0.784 205 S HN 0.889 nan 8.310 nan 0.000 0.499 206 A N 0.757 123.642 122.820 0.109 0.000 2.599 206 A HA 0.692 5.011 4.320 -0.001 0.000 0.294 206 A C -0.681 177.147 177.584 0.406 0.000 1.055 206 A CA -0.348 51.801 52.037 0.187 0.000 0.683 206 A CB 0.981 20.005 19.000 0.040 0.000 1.278 206 A HN 0.747 nan 8.150 nan 0.000 0.412 207 S N 0.308 116.293 115.700 0.475 0.000 2.595 207 S HA 0.874 5.344 4.470 -0.001 0.000 0.281 207 S C -0.876 173.923 174.600 0.331 0.000 1.117 207 S CA -0.555 57.949 58.200 0.506 0.000 0.873 207 S CB 1.625 65.086 63.200 0.434 0.000 1.108 207 S HN 1.808 nan 8.310 nan 0.000 0.477 208 I N 1.279 121.885 120.570 0.060 0.000 2.656 208 I HA 0.596 4.766 4.170 -0.001 0.000 0.292 208 I C -1.948 174.102 176.117 -0.112 0.000 1.144 208 I CA -1.286 59.894 61.300 -0.199 0.000 1.038 208 I CB 1.558 39.098 38.000 -0.766 0.000 1.244 208 I HN 0.810 nan 8.210 nan 0.000 0.420 209 I N 7.855 128.375 120.570 -0.082 0.000 2.436 209 I HA 0.464 4.633 4.170 -0.001 0.000 0.289 209 I C -0.847 175.191 176.117 -0.131 0.000 1.010 209 I CA -0.597 60.669 61.300 -0.057 0.000 1.098 209 I CB 1.973 39.979 38.000 0.011 0.000 1.266 209 I HN 0.378 nan 8.210 nan 0.000 0.434 210 I N 5.866 126.336 120.570 -0.167 0.000 2.406 210 I HA 0.410 4.579 4.170 -0.001 0.000 0.290 210 I C -0.499 175.591 176.117 -0.044 0.000 0.999 210 I CA -0.440 60.788 61.300 -0.119 0.000 1.124 210 I CB 1.769 39.643 38.000 -0.211 0.000 1.289 210 I HN 0.537 nan 8.210 nan 0.000 0.441 211 E N 4.961 125.176 120.200 0.025 0.000 2.272 211 E HA 0.307 4.656 4.350 -0.001 0.000 0.269 211 E C -1.064 175.511 176.600 -0.042 0.000 0.877 211 E CA -1.040 55.352 56.400 -0.013 0.000 0.755 211 E CB 2.829 32.529 29.700 0.001 0.000 1.192 211 E HN 0.352 nan 8.360 nan 0.000 0.422 212 K N 2.554 122.840 120.400 -0.190 0.000 2.316 212 K HA 0.126 4.446 4.320 -0.001 0.000 0.289 212 K C 0.651 177.048 176.600 -0.339 0.000 1.070 212 K CA -0.086 55.862 56.287 -0.565 0.000 0.928 212 K CB 0.618 32.789 32.500 -0.548 0.000 1.039 212 K HN 0.417 nan 8.250 nan 0.000 0.480 213 V N 0.918 120.646 119.914 -0.309 0.000 3.565 213 V HA 0.447 4.567 4.120 -0.001 0.000 0.260 213 V C 0.224 176.203 176.094 -0.193 0.000 1.231 213 V CA 0.337 62.530 62.300 -0.178 0.000 1.100 213 V CB 0.145 31.911 31.823 -0.095 0.000 0.807 213 V HN 0.612 nan 8.190 nan 0.000 0.454 214 A N -0.615 122.082 122.820 -0.206 0.000 2.589 214 A HA 0.724 5.044 4.320 -0.001 0.000 0.296 214 A C -0.726 176.796 177.584 -0.102 0.000 1.062 214 A CA -0.632 51.312 52.037 -0.156 0.000 0.686 214 A CB 0.939 19.895 19.000 -0.073 0.000 1.282 214 A HN 0.345 nan 8.150 nan 0.000 0.404 215 H N 0.000 119.093 119.070 0.038 0.000 2.539 215 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 215 H CA 0.000 56.078 56.048 0.049 0.000 1.023 215 H CB 0.000 29.780 29.762 0.031 0.000 1.292 215 H HN 0.000 nan 8.280 nan 0.000 0.496