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 1b9f_1_A DATA FIRST_RESID 56 DATA SEQUENCE CSPGIWQLDC THLEGKVILV AVHVASGYIE AEVIPAETGQ ETAYFLLKLA DATA SEQUENCE GRWPVKTVHT DNGSNFTSTT VKAACWWAGI KQEFAIPYNP QSQAVIESMN DATA SEQUENCE KELKKIIGQV RDQAEHLKTA VQMAVFIHNK KRKXXXXGYS AGERIVDIIA DATA SEQUENCE TDIQT 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 56 C HA 0.000 nan 4.460 nan 0.000 0.325 56 C C 0.000 174.922 174.990 -0.113 0.000 1.270 56 C CA 0.000 58.944 59.018 -0.123 0.000 1.963 56 C CB 0.000 27.629 27.740 -0.186 0.000 2.134 57 S N 3.059 118.706 115.700 -0.090 0.000 2.558 57 S HA 0.263 4.731 4.470 -0.004 0.000 0.291 57 S C -1.164 173.390 174.600 -0.078 0.000 1.306 57 S CA 0.288 58.454 58.200 -0.056 0.000 1.056 57 S CB 0.899 64.083 63.200 -0.027 0.000 0.836 57 S HN 0.703 nan 8.310 nan 0.000 0.504 58 P HA 0.141 nan 4.420 nan 0.000 0.233 58 P C 1.006 178.414 177.300 0.180 0.000 1.167 58 P CA 0.798 63.938 63.100 0.067 0.000 0.770 58 P CB -0.307 31.449 31.700 0.093 0.000 0.837 59 G N -0.699 108.175 108.800 0.122 0.000 3.088 59 G HA2 0.177 4.135 3.960 -0.004 0.000 0.217 59 G HA3 0.177 4.135 3.960 -0.004 0.000 0.217 59 G C 0.414 175.467 174.900 0.256 0.000 1.159 59 G CA -0.127 45.109 45.100 0.227 0.000 0.760 59 G HN 0.211 nan 8.290 nan 0.000 0.550 60 I N 0.493 121.095 120.570 0.052 0.000 2.331 60 I HA 0.418 4.586 4.170 -0.004 0.000 0.292 60 I C -0.677 175.393 176.117 -0.079 0.000 0.998 60 I CA -0.828 60.501 61.300 0.047 0.000 1.267 60 I CB 1.118 39.087 38.000 -0.052 0.000 1.386 60 I HN -0.018 nan 8.210 nan 0.000 0.476 61 W N 4.129 125.467 121.300 0.062 0.000 2.799 61 W HA 0.572 5.230 4.660 -0.004 0.000 0.349 61 W C -0.283 176.309 176.519 0.122 0.000 1.100 61 W CA -0.581 56.824 57.345 0.099 0.000 1.174 61 W CB 1.355 30.911 29.460 0.160 0.000 1.427 61 W HN 0.265 nan 8.180 nan 0.000 0.547 62 Q N 1.939 121.944 119.800 0.341 0.000 2.312 62 Q HA 0.712 5.049 4.340 -0.004 0.000 0.263 62 Q C -2.007 174.162 176.000 0.281 0.000 0.995 62 Q CA -0.647 55.326 55.803 0.283 0.000 0.853 62 Q CB 1.679 30.525 28.738 0.180 0.000 1.300 62 Q HN 0.456 nan 8.270 nan 0.000 0.448 63 L N 3.780 125.138 121.223 0.226 0.000 2.406 63 L HA 0.669 5.007 4.340 -0.004 0.000 0.272 63 L C -1.752 175.115 176.870 -0.005 0.000 0.980 63 L CA 0.010 54.933 54.840 0.138 0.000 0.831 63 L CB 1.967 44.181 42.059 0.259 0.000 1.253 63 L HN 0.810 nan 8.230 nan 0.000 0.406 64 D N 2.729 123.092 120.400 -0.062 0.000 2.579 64 D HA 0.497 5.135 4.640 -0.004 0.000 0.257 64 D C -1.340 174.884 176.300 -0.127 0.000 1.176 64 D CA -0.161 53.778 54.000 -0.103 0.000 0.914 64 D CB 2.322 43.085 40.800 -0.061 0.000 1.431 64 D HN 0.462 nan 8.370 nan 0.000 0.454 65 C N 0.142 119.372 119.300 -0.117 0.000 2.456 65 C HA 0.751 5.209 4.460 -0.004 0.000 0.325 65 C C 0.504 175.424 174.990 -0.116 0.000 1.217 65 C CA -0.320 58.609 59.018 -0.149 0.000 1.687 65 C CB 1.546 29.180 27.740 -0.177 0.000 2.270 65 C HN 0.526 nan 8.230 nan 0.000 0.499 66 T N 0.310 114.754 114.554 -0.183 0.000 2.916 66 T HA 0.581 4.928 4.350 -0.004 0.000 0.292 66 T C -1.431 173.100 174.700 -0.281 0.000 1.064 66 T CA -0.330 61.717 62.100 -0.089 0.000 1.011 66 T CB 0.782 69.630 68.868 -0.034 0.000 1.152 66 T HN 0.782 nan 8.240 nan 0.000 0.510 67 H N 1.123 120.181 119.070 -0.019 0.000 2.495 67 H HA 0.823 5.377 4.556 -0.003 0.000 0.348 67 H C -0.953 174.371 175.328 -0.006 0.000 1.113 67 H CA -0.609 55.431 56.048 -0.012 0.000 1.195 67 H CB 1.625 31.380 29.762 -0.012 0.000 1.521 67 H HN 0.374 nan 8.280 nan 0.000 0.509 68 L N 1.604 122.871 121.223 0.073 0.000 2.641 68 L HA 0.218 4.556 4.340 -0.004 0.000 0.261 68 L C -0.431 176.464 176.870 0.042 0.000 0.926 68 L CA -0.181 54.689 54.840 0.049 0.000 0.917 68 L CB 1.451 43.524 42.059 0.022 0.000 1.361 68 L HN 0.921 nan 8.230 nan 0.000 0.417 69 E N 3.496 123.721 120.200 0.041 0.000 2.539 69 E HA -0.248 4.100 4.350 -0.004 0.000 0.253 69 E C 1.009 177.633 176.600 0.040 0.000 1.145 69 E CA 0.875 57.297 56.400 0.036 0.000 0.738 69 E CB -1.408 28.311 29.700 0.032 0.000 1.308 69 E HN 1.351 nan 8.360 nan 0.000 0.409 70 G N -0.218 108.614 108.800 0.053 0.000 2.168 70 G HA2 -0.381 3.576 3.960 -0.004 0.000 0.263 70 G HA3 -0.381 3.576 3.960 -0.004 0.000 0.263 70 G C 0.215 175.149 174.900 0.056 0.000 0.977 70 G CA 1.168 46.302 45.100 0.058 0.000 0.659 70 G HN 0.314 nan 8.290 nan 0.000 0.533 71 K N -1.050 119.375 120.400 0.041 0.000 2.313 71 K HA 0.768 5.086 4.320 -0.004 0.000 0.235 71 K C -0.463 176.113 176.600 -0.041 0.000 1.035 71 K CA -0.960 55.334 56.287 0.011 0.000 0.868 71 K CB 2.541 35.044 32.500 0.006 0.000 1.232 71 K HN 0.031 nan 8.250 nan 0.000 0.459 72 V N 2.111 121.970 119.914 -0.091 0.000 2.555 72 V HA 0.427 4.545 4.120 -0.004 0.000 0.302 72 V C -0.583 175.416 176.094 -0.158 0.000 1.038 72 V CA -0.798 61.367 62.300 -0.225 0.000 0.887 72 V CB 1.486 33.188 31.823 -0.202 0.000 0.991 72 V HN 0.547 nan 8.190 nan 0.000 0.434 73 I N 5.185 125.639 120.570 -0.194 0.000 2.355 73 I HA 0.429 4.597 4.170 -0.004 0.000 0.288 73 I C -0.421 175.605 176.117 -0.152 0.000 0.999 73 I CA -0.409 60.820 61.300 -0.119 0.000 1.163 73 I CB 1.714 39.666 38.000 -0.081 0.000 1.316 73 I HN 0.430 nan 8.210 nan 0.000 0.454 74 L N 7.862 128.993 121.223 -0.153 0.000 2.281 74 L HA 0.508 4.846 4.340 -0.004 0.000 0.285 74 L C -0.843 175.879 176.870 -0.247 0.000 1.074 74 L CA -0.408 54.269 54.840 -0.273 0.000 0.817 74 L CB 0.962 42.768 42.059 -0.422 0.000 1.168 74 L HN 0.346 nan 8.230 nan 0.000 0.434 75 V N 5.328 125.125 119.914 -0.195 0.000 2.378 75 V HA 0.599 4.717 4.120 -0.004 0.000 0.288 75 V C 0.152 176.239 176.094 -0.013 0.000 1.016 75 V CA -0.531 61.725 62.300 -0.072 0.000 0.840 75 V CB 1.340 33.134 31.823 -0.047 0.000 0.994 75 V HN 0.859 nan 8.190 nan 0.000 0.431 76 A N 5.082 127.991 122.820 0.148 0.000 2.292 76 A HA 0.871 5.189 4.320 -0.004 0.000 0.319 76 A C -0.689 177.139 177.584 0.407 0.000 1.206 76 A CA -0.497 51.755 52.037 0.358 0.000 0.835 76 A CB 1.315 20.689 19.000 0.624 0.000 1.164 76 A HN 0.674 nan 8.150 nan 0.000 0.505 77 V N 3.496 123.626 119.914 0.360 0.000 2.540 77 V HA 0.255 4.373 4.120 -0.004 0.000 0.302 77 V C -0.007 176.062 176.094 -0.042 0.000 1.035 77 V CA -0.618 61.781 62.300 0.165 0.000 0.873 77 V CB 1.621 33.472 31.823 0.045 0.000 0.992 77 V HN 0.970 nan 8.190 nan 0.000 0.428 78 H N 4.067 122.787 119.070 -0.583 0.000 2.864 78 H HA 0.219 4.772 4.556 -0.005 0.000 0.281 78 H C 0.691 175.684 175.328 -0.558 0.000 1.093 78 H CA -0.259 55.032 56.048 -1.262 0.000 1.453 78 H CB 1.738 30.591 29.762 -1.515 0.000 1.462 78 H HN 0.518 nan 8.280 nan 0.000 0.480 79 V N 5.357 124.811 119.914 -0.768 0.000 2.287 79 V HA -0.326 3.792 4.120 -0.004 0.000 0.248 79 V C 2.682 178.500 176.094 -0.459 0.000 1.053 79 V CA 2.160 64.182 62.300 -0.464 0.000 1.027 79 V CB -1.078 30.552 31.823 -0.322 0.000 0.646 79 V HN 0.869 nan 8.190 nan 0.000 0.447 80 A N 0.379 122.800 122.820 -0.666 0.000 1.972 80 A HA -0.178 4.140 4.320 -0.004 0.000 0.219 80 A C 2.434 179.896 177.584 -0.205 0.000 1.169 80 A CA 2.368 54.177 52.037 -0.380 0.000 0.635 80 A CB -0.458 18.328 19.000 -0.357 0.000 0.810 80 A HN 0.717 nan 8.150 nan 0.000 0.446 81 S N -3.355 112.260 115.700 -0.141 0.000 2.514 81 S HA 0.413 4.881 4.470 -0.004 0.000 0.223 81 S C 1.495 176.107 174.600 0.020 0.000 1.046 81 S CA 1.152 59.356 58.200 0.007 0.000 0.914 81 S CB 0.073 63.330 63.200 0.094 0.000 0.807 81 S HN 1.886 nan 8.310 nan 0.000 0.497 82 G N 0.575 109.379 108.800 0.007 0.000 2.159 82 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.256 82 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.256 82 G C -0.095 174.946 174.900 0.235 0.000 0.977 82 G CA 0.224 45.378 45.100 0.090 0.000 0.652 82 G HN 0.775 nan 8.290 nan 0.000 0.531 83 Y N 0.915 121.224 120.300 0.014 0.000 2.497 83 Y HA 0.551 5.100 4.550 -0.002 0.000 0.334 83 Y C 0.629 176.588 175.900 0.098 0.000 1.199 83 Y CA 0.006 58.132 58.100 0.043 0.000 1.425 83 Y CB 0.315 38.682 38.460 -0.155 0.000 1.291 83 Y HN 0.216 nan 8.280 nan 0.000 0.562 84 I N 5.711 126.094 120.570 -0.312 0.000 2.603 84 I HA 0.331 4.499 4.170 -0.004 0.000 0.300 84 I C -0.798 175.148 176.117 -0.285 0.000 1.017 84 I CA -0.903 60.298 61.300 -0.165 0.000 1.098 84 I CB 1.923 39.837 38.000 -0.143 0.000 1.279 84 I HN 0.576 nan 8.210 nan 0.000 0.437 85 E N 4.111 124.373 120.200 0.103 0.000 2.248 85 E HA 0.774 5.122 4.350 -0.004 0.000 0.267 85 E C -1.253 175.535 176.600 0.313 0.000 0.877 85 E CA -0.771 55.755 56.400 0.211 0.000 0.759 85 E CB 2.829 32.740 29.700 0.351 0.000 1.182 85 E HN 0.670 nan 8.360 nan 0.000 0.418 86 A N 2.536 125.516 122.820 0.267 0.000 2.594 86 A HA 0.700 5.018 4.320 -0.004 0.000 0.291 86 A C -1.115 176.646 177.584 0.295 0.000 1.105 86 A CA -0.733 51.466 52.037 0.270 0.000 0.694 86 A CB 1.930 20.996 19.000 0.110 0.000 1.291 86 A HN 0.468 nan 8.150 nan 0.000 0.410 87 E N -0.337 120.016 120.200 0.256 0.000 2.408 87 E HA 0.529 4.877 4.350 -0.004 0.000 0.275 87 E C -1.568 175.090 176.600 0.096 0.000 0.935 87 E CA -0.625 55.902 56.400 0.211 0.000 0.775 87 E CB 2.234 32.125 29.700 0.319 0.000 1.277 87 E HN 0.372 nan 8.360 nan 0.000 0.455 88 V N 2.972 122.932 119.914 0.077 0.000 2.384 88 V HA 0.438 4.555 4.120 -0.004 0.000 0.287 88 V C 0.216 176.329 176.094 0.032 0.000 1.020 88 V CA -0.615 61.703 62.300 0.030 0.000 0.850 88 V CB 0.827 32.664 31.823 0.023 0.000 0.987 88 V HN 0.492 nan 8.190 nan 0.000 0.436 89 I N 2.942 123.517 120.570 0.009 0.000 2.693 89 I HA 0.591 4.759 4.170 -0.004 0.000 0.303 89 I C -1.924 174.193 176.117 -0.000 0.000 1.025 89 I CA -2.469 58.842 61.300 0.018 0.000 1.086 89 I CB 2.050 40.066 38.000 0.027 0.000 1.268 89 I HN 0.282 nan 8.210 nan 0.000 0.440 90 P HA -0.075 nan 4.420 nan 0.000 0.215 90 P C 0.114 177.417 177.300 0.006 0.000 1.157 90 P CA 1.616 64.717 63.100 0.002 0.000 0.874 90 P CB 0.132 31.832 31.700 0.000 0.000 0.790 91 A N -2.170 120.654 122.820 0.007 0.000 2.601 91 A HA 0.359 4.676 4.320 -0.004 0.000 0.291 91 A C -1.373 176.219 177.584 0.014 0.000 1.075 91 A CA -0.684 51.363 52.037 0.017 0.000 0.671 91 A CB 0.289 19.306 19.000 0.029 0.000 1.277 91 A HN -0.105 nan 8.150 nan 0.000 0.417 92 E N 1.312 121.526 120.200 0.025 0.000 2.328 92 E HA 0.409 4.757 4.350 -0.004 0.000 0.265 92 E C 0.075 176.692 176.600 0.028 0.000 1.057 92 E CA 0.754 57.166 56.400 0.020 0.000 0.916 92 E CB 0.487 30.210 29.700 0.038 0.000 0.993 92 E HN 0.668 nan 8.360 nan 0.000 0.446 93 T N -0.833 113.741 114.554 0.033 0.000 2.903 93 T HA 0.428 4.776 4.350 -0.004 0.000 0.299 93 T C 1.084 175.821 174.700 0.061 0.000 1.093 93 T CA -0.589 61.535 62.100 0.041 0.000 1.002 93 T CB 1.718 70.607 68.868 0.034 0.000 1.127 93 T HN 0.320 nan 8.240 nan 0.000 0.488 94 G N 0.416 109.255 108.800 0.066 0.000 2.422 94 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.218 94 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.218 94 G C 1.135 176.094 174.900 0.099 0.000 1.146 94 G CA 0.794 45.948 45.100 0.091 0.000 0.769 94 G HN 0.703 nan 8.290 nan 0.000 0.547 95 Q N 0.378 120.224 119.800 0.077 0.000 2.084 95 Q HA -0.022 4.316 4.340 -0.004 0.000 0.202 95 Q C 2.526 178.597 176.000 0.119 0.000 0.978 95 Q CA 1.307 57.157 55.803 0.078 0.000 0.844 95 Q CB -0.129 28.629 28.738 0.034 0.000 0.898 95 Q HN 0.406 nan 8.270 nan 0.000 0.426 96 E N -0.315 119.950 120.200 0.109 0.000 2.106 96 E HA -0.101 4.247 4.350 -0.004 0.000 0.192 96 E C 1.997 178.729 176.600 0.218 0.000 0.984 96 E CA 1.405 57.901 56.400 0.160 0.000 0.806 96 E CB -0.196 29.565 29.700 0.102 0.000 0.750 96 E HN 0.364 nan 8.360 nan 0.000 0.458 97 T N 1.326 115.981 114.554 0.168 0.000 2.788 97 T HA -0.098 4.250 4.350 -0.004 0.000 0.268 97 T C 1.958 176.798 174.700 0.233 0.000 1.044 97 T CA 1.363 63.576 62.100 0.189 0.000 1.139 97 T CB -0.140 68.846 68.868 0.195 0.000 0.867 97 T HN 0.251 nan 8.240 nan 0.000 0.454 98 A N 0.425 123.364 122.820 0.199 0.000 1.898 98 A HA -0.074 4.244 4.320 -0.004 0.000 0.216 98 A C 2.097 179.798 177.584 0.194 0.000 1.181 98 A CA 1.379 53.519 52.037 0.172 0.000 0.620 98 A CB -0.961 18.127 19.000 0.147 0.000 0.819 98 A HN 0.562 nan 8.150 nan 0.000 0.442 99 Y N -0.931 119.426 120.300 0.095 0.000 2.200 99 Y HA -0.181 4.367 4.550 -0.003 0.000 0.290 99 Y C 1.966 177.915 175.900 0.082 0.000 1.137 99 Y CA 1.686 59.823 58.100 0.062 0.000 1.163 99 Y CB -0.567 37.925 38.460 0.053 0.000 0.988 99 Y HN 0.339 nan 8.280 nan 0.000 0.518 100 F N -0.020 119.936 119.950 0.009 0.000 2.171 100 F HA -0.218 4.306 4.527 -0.004 0.000 0.300 100 F C 1.906 177.641 175.800 -0.109 0.000 1.090 100 F CA 1.594 59.548 58.000 -0.077 0.000 1.293 100 F CB -0.494 38.526 39.000 0.033 0.000 1.013 100 F HN 0.045 nan 8.300 nan 0.000 0.486 101 L N -0.612 120.731 121.223 0.200 0.000 2.046 101 L HA -0.211 4.127 4.340 -0.004 0.000 0.208 101 L C 2.385 179.208 176.870 -0.078 0.000 1.077 101 L CA 0.981 55.866 54.840 0.076 0.000 0.747 101 L CB -0.787 41.308 42.059 0.060 0.000 0.896 101 L HN 0.251 nan 8.230 nan 0.000 0.432 102 L N -0.257 120.915 121.223 -0.085 0.000 2.093 102 L HA -0.188 4.150 4.340 -0.004 0.000 0.208 102 L C 2.481 179.222 176.870 -0.215 0.000 1.085 102 L CA 1.742 56.517 54.840 -0.108 0.000 0.755 102 L CB -0.488 41.511 42.059 -0.100 0.000 0.904 102 L HN 0.087 nan 8.230 nan 0.000 0.435 103 K N -0.792 119.376 120.400 -0.386 0.000 2.009 103 K HA -0.212 4.106 4.320 -0.004 0.000 0.210 103 K C 2.073 178.451 176.600 -0.370 0.000 1.049 103 K CA 1.797 57.826 56.287 -0.429 0.000 0.929 103 K CB -0.588 31.558 32.500 -0.591 0.000 0.714 103 K HN 0.259 nan 8.250 nan 0.000 0.440 104 L N 1.069 122.028 121.223 -0.440 0.000 2.042 104 L HA -0.151 4.187 4.340 -0.004 0.000 0.210 104 L C 2.166 178.878 176.870 -0.264 0.000 1.076 104 L CA 1.780 56.390 54.840 -0.383 0.000 0.749 104 L CB -0.486 41.298 42.059 -0.458 0.000 0.893 104 L HN 0.134 nan 8.230 nan 0.000 0.432 105 A N -1.014 121.683 122.820 -0.205 0.000 2.066 105 A HA 0.054 4.372 4.320 -0.004 0.000 0.218 105 A C 2.174 179.695 177.584 -0.104 0.000 1.157 105 A CA 1.072 53.034 52.037 -0.125 0.000 0.670 105 A CB -1.159 17.799 19.000 -0.070 0.000 0.804 105 A HN 0.517 nan 8.150 nan 0.000 0.453 106 G N -1.247 107.473 108.800 -0.133 0.000 2.712 106 G HA2 0.042 4.000 3.960 -0.004 0.000 0.212 106 G HA3 0.042 4.000 3.960 -0.004 0.000 0.212 106 G C 1.604 176.382 174.900 -0.203 0.000 1.142 106 G CA 0.421 45.446 45.100 -0.125 0.000 0.789 106 G HN 0.510 nan 8.290 nan 0.000 0.535 107 R N -1.781 118.544 120.500 -0.292 0.000 2.167 107 R HA 0.256 4.593 4.340 -0.004 0.000 0.201 107 R C -0.148 175.685 176.300 -0.778 0.000 1.024 107 R CA 0.112 55.891 56.100 -0.535 0.000 1.053 107 R CB 0.322 30.306 30.300 -0.526 0.000 0.987 107 R HN 0.397 nan 8.270 nan 0.000 0.493 108 W N 0.356 121.586 121.300 -0.116 0.000 2.962 108 W HA 0.388 5.044 4.660 -0.006 0.000 0.341 108 W C -2.277 174.228 176.519 -0.023 0.000 1.155 108 W CA -2.452 54.867 57.345 -0.044 0.000 1.165 108 W CB 1.196 30.686 29.460 0.049 0.000 1.435 108 W HN -0.251 nan 8.180 nan 0.000 0.546 109 P HA 0.116 nan 4.420 nan 0.000 0.256 109 P C -0.541 176.905 177.300 0.243 0.000 1.689 109 P CA 0.105 63.317 63.100 0.186 0.000 1.124 109 P CB 0.114 31.904 31.700 0.151 0.000 1.766 110 V N 3.083 123.085 119.914 0.147 0.000 2.408 110 V HA 0.294 4.412 4.120 -0.004 0.000 0.267 110 V C 1.665 177.829 176.094 0.118 0.000 1.047 110 V CA 0.603 62.990 62.300 0.146 0.000 0.937 110 V CB 0.294 32.075 31.823 -0.070 0.000 0.999 110 V HN 0.441 nan 8.190 nan 0.000 0.472 111 K N 3.488 123.992 120.400 0.173 0.000 2.262 111 K HA 0.320 4.637 4.320 -0.004 0.000 0.200 111 K C 0.898 177.545 176.600 0.079 0.000 1.058 111 K CA 1.094 57.437 56.287 0.094 0.000 0.974 111 K CB 0.330 32.884 32.500 0.090 0.000 0.910 111 K HN 0.787 nan 8.250 nan 0.000 0.484 112 T N -2.396 112.234 114.554 0.128 0.000 2.909 112 T HA 0.640 4.987 4.350 -0.004 0.000 0.299 112 T C -1.021 173.767 174.700 0.147 0.000 1.073 112 T CA -0.624 61.527 62.100 0.086 0.000 0.999 112 T CB 1.754 70.658 68.868 0.060 0.000 1.098 112 T HN 0.116 nan 8.240 nan 0.000 0.477 113 V N 2.943 122.911 119.914 0.089 0.000 2.588 113 V HA 0.532 4.650 4.120 -0.004 0.000 0.304 113 V C -0.469 175.760 176.094 0.225 0.000 1.042 113 V CA -0.807 61.599 62.300 0.176 0.000 0.877 113 V CB 1.595 33.469 31.823 0.086 0.000 0.996 113 V HN 1.068 nan 8.190 nan 0.000 0.425 114 H N 2.152 121.336 119.070 0.190 0.000 2.621 114 H HA 0.721 5.275 4.556 -0.003 0.000 0.360 114 H C -1.120 174.316 175.328 0.179 0.000 1.163 114 H CA -0.104 56.033 56.048 0.148 0.000 1.194 114 H CB 2.468 32.270 29.762 0.066 0.000 1.649 114 H HN 0.710 nan 8.280 nan 0.000 0.532 115 T N 1.283 115.515 114.554 -0.538 0.000 2.864 115 T HA 0.151 4.499 4.350 -0.004 0.000 0.299 115 T C -0.497 173.916 174.700 -0.479 0.000 1.166 115 T CA -0.654 61.206 62.100 -0.401 0.000 1.007 115 T CB 1.253 69.755 68.868 -0.609 0.000 1.219 115 T HN 0.625 nan 8.240 nan 0.000 0.506 116 D N 1.820 122.080 120.400 -0.235 0.000 2.340 116 D HA 0.185 4.822 4.640 -0.004 0.000 0.217 116 D C 0.115 176.331 176.300 -0.140 0.000 1.081 116 D CA 0.273 54.192 54.000 -0.136 0.000 0.842 116 D CB 0.044 40.824 40.800 -0.034 0.000 0.934 116 D HN 0.549 nan 8.370 nan 0.000 0.511 117 N N -0.166 118.406 118.700 -0.213 0.000 2.716 117 N HA 0.212 4.950 4.740 -0.004 0.000 0.253 117 N C 1.187 176.544 175.510 -0.255 0.000 1.170 117 N CA -0.312 52.630 53.050 -0.180 0.000 0.807 117 N CB 0.775 39.175 38.487 -0.144 0.000 1.183 117 N HN -0.094 nan 8.380 nan 0.000 0.524 118 G N 0.666 109.364 108.800 -0.170 0.000 2.450 118 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.220 118 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.220 118 G C 1.526 176.375 174.900 -0.084 0.000 1.130 118 G CA 1.316 46.343 45.100 -0.121 0.000 0.760 118 G HN 0.618 nan 8.290 nan 0.000 0.557 119 S N 1.087 116.749 115.700 -0.062 0.000 2.440 119 S HA -0.148 4.320 4.470 -0.004 0.000 0.238 119 S C 2.058 176.636 174.600 -0.037 0.000 1.010 119 S CA 1.349 59.536 58.200 -0.022 0.000 0.972 119 S CB -0.392 62.798 63.200 -0.016 0.000 0.774 119 S HN 0.304 nan 8.310 nan 0.000 0.501 120 N N 1.156 119.769 118.700 -0.146 0.000 2.272 120 N HA -0.002 4.736 4.740 -0.004 0.000 0.185 120 N C 0.188 175.705 175.510 0.012 0.000 1.014 120 N CA 0.980 53.926 53.050 -0.174 0.000 0.870 120 N CB -0.448 37.750 38.487 -0.482 0.000 0.975 120 N HN 0.506 nan 8.380 nan 0.000 0.433 121 F N -0.806 119.157 119.950 0.022 0.000 2.647 121 F HA 0.285 4.810 4.527 -0.004 0.000 0.300 121 F C 1.883 177.716 175.800 0.054 0.000 1.106 121 F CA -0.419 57.602 58.000 0.036 0.000 1.313 121 F CB -0.454 38.561 39.000 0.025 0.000 1.007 121 F HN -0.145 nan 8.300 nan 0.000 0.536 122 T N -0.424 114.249 114.554 0.199 0.000 2.857 122 T HA -0.057 4.290 4.350 -0.004 0.000 0.266 122 T C 1.238 176.005 174.700 0.112 0.000 1.048 122 T CA 0.875 63.057 62.100 0.138 0.000 1.139 122 T CB -0.133 68.789 68.868 0.090 0.000 0.874 122 T HN 0.329 nan 8.240 nan 0.000 0.455 123 S N 0.781 116.546 115.700 0.109 0.000 2.568 123 S HA 0.065 4.533 4.470 -0.004 0.000 0.282 123 S C 1.403 176.051 174.600 0.080 0.000 1.338 123 S CA -0.221 58.029 58.200 0.083 0.000 1.045 123 S CB 0.931 64.179 63.200 0.081 0.000 0.873 123 S HN 0.266 nan 8.310 nan 0.000 0.516 124 T N 2.153 116.741 114.554 0.056 0.000 2.699 124 T HA -0.183 4.165 4.350 -0.004 0.000 0.268 124 T C 2.254 176.990 174.700 0.060 0.000 1.036 124 T CA 2.273 64.399 62.100 0.044 0.000 1.147 124 T CB -1.147 67.735 68.868 0.024 0.000 0.862 124 T HN 1.014 nan 8.240 nan 0.000 0.446 125 T N 0.359 114.952 114.554 0.065 0.000 2.788 125 T HA -0.060 4.288 4.350 -0.004 0.000 0.268 125 T C 2.024 176.785 174.700 0.103 0.000 1.044 125 T CA 1.108 63.255 62.100 0.078 0.000 1.139 125 T CB -0.811 68.098 68.868 0.068 0.000 0.867 125 T HN 0.214 nan 8.240 nan 0.000 0.454 126 V N 1.577 121.557 119.914 0.110 0.000 2.453 126 V HA -0.066 4.051 4.120 -0.004 0.000 0.247 126 V C 2.815 178.965 176.094 0.092 0.000 1.048 126 V CA 1.773 64.140 62.300 0.111 0.000 1.049 126 V CB -0.546 31.372 31.823 0.158 0.000 0.672 126 V HN 0.509 nan 8.190 nan 0.000 0.457 127 K N 0.283 120.744 120.400 0.102 0.000 2.097 127 K HA -0.131 4.187 4.320 -0.004 0.000 0.206 127 K C 2.272 178.979 176.600 0.178 0.000 1.049 127 K CA 1.456 57.810 56.287 0.112 0.000 0.933 127 K CB -0.387 32.168 32.500 0.091 0.000 0.717 127 K HN 0.480 nan 8.250 nan 0.000 0.442 128 A N 1.403 124.324 122.820 0.168 0.000 1.898 128 A HA -0.102 4.216 4.320 -0.004 0.000 0.216 128 A C 2.354 180.176 177.584 0.395 0.000 1.181 128 A CA 1.782 53.991 52.037 0.286 0.000 0.620 128 A CB -0.647 18.465 19.000 0.187 0.000 0.819 128 A HN 0.328 nan 8.150 nan 0.000 0.442 129 A N -0.957 122.008 122.820 0.242 0.000 1.898 129 A HA -0.154 4.163 4.320 -0.004 0.000 0.216 129 A C 2.302 180.006 177.584 0.201 0.000 1.181 129 A CA 1.656 53.821 52.037 0.213 0.000 0.620 129 A CB -1.250 17.825 19.000 0.125 0.000 0.819 129 A HN 0.596 nan 8.150 nan 0.000 0.442 130 C N -2.605 116.776 119.300 0.136 0.000 2.429 130 C HA -0.126 4.331 4.460 -0.004 0.000 0.277 130 C C 2.346 177.418 174.990 0.137 0.000 1.262 130 C CA 0.582 59.644 59.018 0.073 0.000 1.733 130 C CB -1.611 26.129 27.740 -0.001 0.000 2.010 130 C HN 0.887 nan 8.230 nan 0.000 0.483 131 W N 0.264 121.599 121.300 0.059 0.000 2.333 131 W HA -0.212 4.446 4.660 -0.002 0.000 0.316 131 W C 2.480 179.044 176.519 0.075 0.000 1.215 131 W CA 1.752 59.133 57.345 0.060 0.000 1.278 131 W CB -0.886 28.622 29.460 0.080 0.000 1.154 131 W HN 0.507 nan 8.180 nan 0.000 0.486 132 W N 1.113 122.253 121.300 -0.266 0.000 2.355 132 W HA -0.152 4.506 4.660 -0.003 0.000 0.309 132 W C 2.342 178.601 176.519 -0.433 0.000 1.206 132 W CA 3.408 60.361 57.345 -0.652 0.000 1.284 132 W CB -0.750 28.577 29.460 -0.222 0.000 1.145 132 W HN -0.017 nan 8.180 nan 0.000 0.502 133 A N -0.179 122.619 122.820 -0.036 0.000 2.206 133 A HA 0.318 4.636 4.320 -0.004 0.000 0.211 133 A C 1.629 179.077 177.584 -0.226 0.000 1.158 133 A CA 1.088 53.050 52.037 -0.127 0.000 0.761 133 A CB -1.169 17.876 19.000 0.076 0.000 0.801 133 A HN 0.929 nan 8.150 nan 0.000 0.473 134 G N -0.698 107.958 108.800 -0.240 0.000 2.182 134 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.248 134 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.248 134 G C -0.041 174.804 174.900 -0.091 0.000 1.042 134 G CA 0.333 45.318 45.100 -0.193 0.000 0.775 134 G HN 0.467 nan 8.290 nan 0.000 0.501 135 I N -0.152 120.382 120.570 -0.060 0.000 2.488 135 I HA 0.508 4.676 4.170 -0.004 0.000 0.299 135 I C 0.265 176.366 176.117 -0.025 0.000 0.984 135 I CA -0.774 60.503 61.300 -0.038 0.000 1.250 135 I CB 1.472 39.439 38.000 -0.054 0.000 1.389 135 I HN -0.156 nan 8.210 nan 0.000 0.488 136 K N 4.276 124.664 120.400 -0.020 0.000 2.328 136 K HA 0.379 4.697 4.320 -0.004 0.000 0.246 136 K C -0.887 175.668 176.600 -0.076 0.000 0.955 136 K CA -0.794 55.484 56.287 -0.014 0.000 0.817 136 K CB 2.071 34.587 32.500 0.026 0.000 1.208 136 K HN 0.549 nan 8.250 nan 0.000 0.432 137 Q N 1.299 121.012 119.800 -0.145 0.000 2.259 137 Q HA 0.089 4.426 4.340 -0.004 0.000 0.249 137 Q C -0.829 174.895 176.000 -0.461 0.000 0.914 137 Q CA -0.241 55.357 55.803 -0.343 0.000 0.904 137 Q CB 1.023 29.485 28.738 -0.459 0.000 1.213 137 Q HN 0.323 nan 8.270 nan 0.000 0.428 138 E N 3.558 123.590 120.200 -0.280 0.000 2.044 138 E HA 0.189 4.537 4.350 -0.004 0.000 0.282 138 E C -1.573 174.947 176.600 -0.135 0.000 1.031 138 E CA -0.328 56.009 56.400 -0.105 0.000 0.824 138 E CB 0.144 29.887 29.700 0.072 0.000 1.076 138 E HN 0.410 nan 8.360 nan 0.000 0.395 139 F N 4.111 124.176 119.950 0.191 0.000 2.466 139 F HA 0.231 4.756 4.527 -0.003 0.000 0.363 139 F C 1.684 177.613 175.800 0.215 0.000 1.109 139 F CA 0.266 58.376 58.000 0.184 0.000 1.161 139 F CB 0.287 39.355 39.000 0.113 0.000 1.117 139 F HN 0.736 nan 8.300 nan 0.000 0.539 140 A N 4.730 127.818 122.820 0.447 0.000 1.826 140 A HA -0.330 3.988 4.320 -0.004 0.000 0.267 140 A C 1.873 179.602 177.584 0.241 0.000 2.510 140 A CA 2.588 54.902 52.037 0.462 0.000 0.865 140 A CB -1.891 17.301 19.000 0.321 0.000 0.830 140 A HN 1.630 nan 8.150 nan 0.000 0.508 141 I N -1.806 118.885 120.570 0.201 0.000 2.728 141 I HA 0.264 4.432 4.170 -0.004 0.000 0.127 141 I C 0.457 176.624 176.117 0.083 0.000 0.882 141 I CA 1.911 63.288 61.300 0.127 0.000 2.784 141 I CB -2.279 35.800 38.000 0.132 0.000 0.549 141 I HN 2.401 nan 8.210 nan 0.000 0.352 142 P HA 0.297 nan 4.420 nan 0.000 0.014 142 P C 0.402 177.702 177.300 0.000 0.000 0.576 142 P CA 2.082 65.198 63.100 0.027 0.000 1.035 142 P CB -2.460 29.253 31.700 0.022 0.000 1.909 143 Y N -0.269 120.026 120.300 -0.007 0.000 2.867 143 Y HA 0.224 4.772 4.550 -0.004 0.000 0.367 143 Y C 0.802 176.648 175.900 -0.091 0.000 1.310 143 Y CA 0.391 58.426 58.100 -0.109 0.000 1.655 143 Y CB -1.354 37.023 38.460 -0.138 0.000 1.181 143 Y HN 0.954 nan 8.280 nan 0.000 0.533 144 N N 5.666 124.305 118.700 -0.101 0.000 2.132 144 N HA -0.033 4.705 4.740 -0.004 0.000 0.280 144 N C -1.555 173.917 175.510 -0.064 0.000 1.318 144 N CA -0.229 52.778 53.050 -0.072 0.000 0.822 144 N CB 0.793 39.233 38.487 -0.079 0.000 1.058 144 N HN 0.422 nan 8.380 nan 0.000 0.489 145 P HA -0.237 nan 4.420 nan 0.000 0.216 145 P C 1.390 178.668 177.300 -0.036 0.000 1.153 145 P CA 2.111 65.192 63.100 -0.032 0.000 0.858 145 P CB -0.023 31.664 31.700 -0.021 0.000 0.789 146 Q N -0.325 119.450 119.800 -0.040 0.000 2.046 146 Q HA -0.168 4.170 4.340 -0.004 0.000 0.200 146 Q C 2.350 178.317 176.000 -0.055 0.000 0.975 146 Q CA 2.355 58.133 55.803 -0.042 0.000 0.836 146 Q CB -1.877 26.835 28.738 -0.043 0.000 0.896 146 Q HN 0.213 nan 8.270 nan 0.000 0.428 147 S N 0.002 115.658 115.700 -0.073 0.000 2.359 147 S HA -0.167 4.301 4.470 -0.004 0.000 0.224 147 S C 2.623 177.175 174.600 -0.080 0.000 1.035 147 S CA 1.964 60.108 58.200 -0.094 0.000 1.018 147 S CB -0.592 62.532 63.200 -0.126 0.000 0.876 147 S HN 0.936 nan 8.310 nan 0.000 0.448 148 Q N 0.715 120.473 119.800 -0.070 0.000 2.124 148 Q HA 0.108 4.446 4.340 -0.004 0.000 0.202 148 Q C 2.323 178.309 176.000 -0.024 0.000 0.977 148 Q CA 1.778 57.556 55.803 -0.041 0.000 0.850 148 Q CB -1.276 27.446 28.738 -0.027 0.000 0.901 148 Q HN 0.688 nan 8.270 nan 0.000 0.429 149 A N -0.071 122.733 122.820 -0.027 0.000 1.930 149 A HA 0.045 4.363 4.320 -0.004 0.000 0.217 149 A C 2.564 180.137 177.584 -0.018 0.000 1.175 149 A CA 1.582 53.608 52.037 -0.018 0.000 0.627 149 A CB -0.440 18.550 19.000 -0.017 0.000 0.815 149 A HN 0.514 nan 8.150 nan 0.000 0.443 150 V N 0.163 120.059 119.914 -0.030 0.000 2.261 150 V HA -0.280 3.838 4.120 -0.004 0.000 0.246 150 V C 2.424 178.505 176.094 -0.022 0.000 1.047 150 V CA 2.164 64.446 62.300 -0.029 0.000 1.015 150 V CB -0.678 31.111 31.823 -0.057 0.000 0.642 150 V HN 0.586 nan 8.190 nan 0.000 0.446 151 I N -0.109 120.446 120.570 -0.026 0.000 2.208 151 I HA -0.279 3.889 4.170 -0.004 0.000 0.245 151 I C 2.544 178.657 176.117 -0.007 0.000 1.097 151 I CA 1.820 63.113 61.300 -0.012 0.000 1.363 151 I CB -0.433 37.571 38.000 0.006 0.000 1.051 151 I HN 0.405 nan 8.210 nan 0.000 0.413 152 E N -0.148 120.050 120.200 -0.004 0.000 2.106 152 E HA -0.198 4.150 4.350 -0.004 0.000 0.192 152 E C 2.276 178.873 176.600 -0.005 0.000 0.984 152 E CA 1.441 57.840 56.400 -0.002 0.000 0.806 152 E CB -0.170 29.531 29.700 0.001 0.000 0.750 152 E HN 0.363 nan 8.360 nan 0.000 0.458 153 S N 0.369 116.068 115.700 -0.002 0.000 2.368 153 S HA -0.130 4.338 4.470 -0.004 0.000 0.224 153 S C 2.005 176.607 174.600 0.005 0.000 1.029 153 S CA 0.945 59.149 58.200 0.006 0.000 0.988 153 S CB 0.032 63.240 63.200 0.013 0.000 0.838 153 S HN 0.098 nan 8.310 nan 0.000 0.462 154 M N 1.356 120.951 119.600 -0.008 0.000 2.132 154 M HA 0.008 4.486 4.480 -0.004 0.000 0.263 154 M C 1.855 178.082 176.300 -0.122 0.000 1.065 154 M CA 1.317 56.579 55.300 -0.062 0.000 1.122 154 M CB -2.091 30.466 32.600 -0.072 0.000 1.365 154 M HN 0.336 nan 8.290 nan 0.000 0.411 155 N N 0.942 119.600 118.700 -0.071 0.000 2.084 155 N HA -0.139 4.599 4.740 -0.004 0.000 0.190 155 N C 2.073 177.556 175.510 -0.044 0.000 1.030 155 N CA 2.564 55.577 53.050 -0.062 0.000 0.849 155 N CB -0.347 38.120 38.487 -0.033 0.000 1.012 155 N HN 0.460 nan 8.380 nan 0.000 0.423 156 K N 1.322 121.708 120.400 -0.023 0.000 2.032 156 K HA -0.191 4.127 4.320 -0.004 0.000 0.209 156 K C 1.930 178.527 176.600 -0.005 0.000 1.048 156 K CA 1.928 58.209 56.287 -0.009 0.000 0.927 156 K CB -1.174 31.327 32.500 0.001 0.000 0.712 156 K HN 0.468 nan 8.250 nan 0.000 0.441 157 E N -0.319 119.880 120.200 -0.002 0.000 2.085 157 E HA -0.177 4.171 4.350 -0.004 0.000 0.194 157 E C 2.142 178.747 176.600 0.008 0.000 0.994 157 E CA 1.338 57.754 56.400 0.027 0.000 0.801 157 E CB -0.116 29.634 29.700 0.084 0.000 0.743 157 E HN 0.377 nan 8.360 nan 0.000 0.453 158 L N 1.351 122.534 121.223 -0.067 0.000 2.017 158 L HA -0.177 4.161 4.340 -0.004 0.000 0.208 158 L C 2.362 179.222 176.870 -0.018 0.000 1.073 158 L CA 1.888 56.689 54.840 -0.065 0.000 0.745 158 L CB -0.362 41.620 42.059 -0.129 0.000 0.894 158 L HN -0.031 nan 8.230 nan 0.000 0.432 159 K N -0.207 120.183 120.400 -0.017 0.000 2.147 159 K HA -0.230 4.087 4.320 -0.004 0.000 0.205 159 K C 2.210 178.816 176.600 0.009 0.000 1.049 159 K CA 1.598 57.884 56.287 -0.002 0.000 0.936 159 K CB -0.174 32.325 32.500 -0.002 0.000 0.722 159 K HN 0.299 nan 8.250 nan 0.000 0.446 160 K N 0.236 120.644 120.400 0.013 0.000 2.025 160 K HA -0.080 4.238 4.320 -0.004 0.000 0.207 160 K C 1.917 178.533 176.600 0.027 0.000 1.049 160 K CA 1.587 57.886 56.287 0.020 0.000 0.933 160 K CB -0.122 32.392 32.500 0.024 0.000 0.714 160 K HN 0.132 nan 8.250 nan 0.000 0.438 161 I N 1.135 121.727 120.570 0.037 0.000 2.226 161 I HA -0.280 3.888 4.170 -0.004 0.000 0.245 161 I C 2.202 178.341 176.117 0.037 0.000 1.100 161 I CA 1.057 62.385 61.300 0.047 0.000 1.374 161 I CB -0.223 37.822 38.000 0.074 0.000 1.057 161 I HN 0.173 nan 8.210 nan 0.000 0.413 162 I N 0.887 121.475 120.570 0.029 0.000 2.151 162 I HA -0.271 3.897 4.170 -0.004 0.000 0.243 162 I C 2.709 178.838 176.117 0.020 0.000 1.080 162 I CA 1.828 63.143 61.300 0.024 0.000 1.339 162 I CB -0.983 37.028 38.000 0.018 0.000 1.039 162 I HN 0.293 nan 8.210 nan 0.000 0.409 163 G N -0.120 108.691 108.800 0.018 0.000 2.440 163 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.218 163 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.218 163 G C 1.564 176.472 174.900 0.014 0.000 1.154 163 G CA 0.548 45.657 45.100 0.015 0.000 0.767 163 G HN 0.433 nan 8.290 nan 0.000 0.552 164 Q N -0.301 119.509 119.800 0.018 0.000 2.170 164 Q HA -0.035 4.303 4.340 -0.004 0.000 0.203 164 Q C 2.658 178.666 176.000 0.013 0.000 0.976 164 Q CA 1.574 57.387 55.803 0.017 0.000 0.858 164 Q CB -0.120 28.632 28.738 0.023 0.000 0.907 164 Q HN 0.583 nan 8.270 nan 0.000 0.433 165 V N -2.318 117.605 119.914 0.015 0.000 3.621 165 V HA 0.174 4.291 4.120 -0.004 0.000 0.285 165 V C 1.818 177.913 176.094 0.002 0.000 1.346 165 V CA 0.232 62.536 62.300 0.007 0.000 1.104 165 V CB 0.091 31.918 31.823 0.008 0.000 0.913 165 V HN 0.046 nan 8.190 nan 0.000 0.432 166 R N 2.916 123.419 120.500 0.005 0.000 2.103 166 R HA -0.132 4.206 4.340 -0.004 0.000 0.242 166 R C 1.756 178.053 176.300 -0.006 0.000 1.142 166 R CA 2.576 58.678 56.100 0.003 0.000 0.960 166 R CB -1.357 28.947 30.300 0.007 0.000 0.858 166 R HN 0.674 nan 8.270 nan 0.000 0.439 167 D N -0.592 119.803 120.400 -0.008 0.000 2.336 167 D HA 0.008 4.645 4.640 -0.004 0.000 0.229 167 D C 1.366 177.654 176.300 -0.021 0.000 1.061 167 D CA 0.353 54.343 54.000 -0.016 0.000 0.875 167 D CB -0.275 40.518 40.800 -0.012 0.000 0.904 167 D HN 0.503 nan 8.370 nan 0.000 0.525 168 Q N -0.833 118.955 119.800 -0.020 0.000 2.319 168 Q HA 0.425 4.763 4.340 -0.004 0.000 0.202 168 Q C 0.201 176.182 176.000 -0.032 0.000 0.896 168 Q CA 0.144 55.932 55.803 -0.026 0.000 0.942 168 Q CB 0.590 29.312 28.738 -0.026 0.000 1.083 168 Q HN 0.550 nan 8.270 nan 0.000 0.510 169 A N -0.855 121.946 122.820 -0.032 0.000 2.414 169 A HA 0.589 4.907 4.320 -0.004 0.000 0.306 169 A C 0.225 177.768 177.584 -0.069 0.000 1.054 169 A CA 0.142 52.157 52.037 -0.038 0.000 0.724 169 A CB 1.159 20.152 19.000 -0.011 0.000 1.267 169 A HN 0.238 nan 8.150 nan 0.000 0.418 170 E N 0.918 121.036 120.200 -0.136 0.000 2.028 170 E HA -0.064 4.284 4.350 -0.004 0.000 0.191 170 E C 0.661 177.108 176.600 -0.256 0.000 0.988 170 E CA 1.457 57.700 56.400 -0.261 0.000 0.799 170 E CB -0.599 28.824 29.700 -0.461 0.000 0.755 170 E HN 0.788 nan 8.360 nan 0.000 0.447 171 H N -0.837 118.234 119.070 0.001 0.000 2.481 171 H HA 0.319 4.873 4.556 -0.004 0.000 0.339 171 H C 1.227 176.558 175.328 0.005 0.000 1.131 171 H CA -0.321 55.729 56.048 0.004 0.000 1.301 171 H CB 1.838 31.604 29.762 0.006 0.000 1.476 171 H HN 0.226 nan 8.280 nan 0.000 0.529 172 L N 3.345 124.648 121.223 0.133 0.000 2.079 172 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 172 L C 2.340 179.252 176.870 0.070 0.000 1.081 172 L CA 1.781 56.666 54.840 0.075 0.000 0.752 172 L CB -0.523 41.568 42.059 0.054 0.000 0.896 172 L HN 0.656 nan 8.230 nan 0.000 0.433 173 K N -2.139 118.308 120.400 0.078 0.000 2.147 173 K HA -0.140 4.178 4.320 -0.004 0.000 0.205 173 K C 1.685 178.323 176.600 0.064 0.000 1.049 173 K CA 1.836 58.158 56.287 0.058 0.000 0.936 173 K CB -0.967 31.556 32.500 0.037 0.000 0.722 173 K HN 0.306 nan 8.250 nan 0.000 0.446 174 T N 1.466 116.069 114.554 0.082 0.000 2.737 174 T HA -0.066 4.282 4.350 -0.004 0.000 0.265 174 T C 2.177 176.901 174.700 0.039 0.000 1.038 174 T CA 1.494 63.632 62.100 0.062 0.000 1.144 174 T CB -0.341 68.570 68.868 0.072 0.000 0.866 174 T HN 0.483 nan 8.240 nan 0.000 0.434 175 A N 0.976 123.819 122.820 0.039 0.000 1.972 175 A HA -0.041 4.277 4.320 -0.004 0.000 0.219 175 A C 2.559 180.163 177.584 0.034 0.000 1.169 175 A CA 1.197 53.249 52.037 0.026 0.000 0.635 175 A CB -0.968 18.046 19.000 0.023 0.000 0.810 175 A HN 0.363 nan 8.150 nan 0.000 0.446 176 V N 0.040 119.979 119.914 0.041 0.000 2.343 176 V HA -0.239 3.879 4.120 -0.004 0.000 0.247 176 V C 2.610 178.741 176.094 0.062 0.000 1.051 176 V CA 1.970 64.297 62.300 0.045 0.000 1.036 176 V CB -0.670 31.178 31.823 0.041 0.000 0.654 176 V HN 0.564 nan 8.190 nan 0.000 0.451 177 Q N -1.030 118.809 119.800 0.065 0.000 2.230 177 Q HA 0.003 4.341 4.340 -0.004 0.000 0.202 177 Q C 2.112 178.170 176.000 0.096 0.000 0.963 177 Q CA 1.185 57.041 55.803 0.088 0.000 0.866 177 Q CB -0.315 28.473 28.738 0.083 0.000 0.931 177 Q HN 0.589 nan 8.270 nan 0.000 0.452 178 M N -0.030 119.595 119.600 0.043 0.000 2.175 178 M HA -0.091 4.386 4.480 -0.004 0.000 0.264 178 M C 2.193 178.551 176.300 0.096 0.000 1.063 178 M CA 1.443 56.745 55.300 0.003 0.000 1.119 178 M CB -0.291 32.286 32.600 -0.038 0.000 1.377 178 M HN 0.166 nan 8.290 nan 0.000 0.415 179 A N -0.275 122.599 122.820 0.090 0.000 1.933 179 A HA -0.094 4.224 4.320 -0.004 0.000 0.218 179 A C 2.199 179.876 177.584 0.154 0.000 1.175 179 A CA 1.434 53.537 52.037 0.109 0.000 0.628 179 A CB -0.904 18.136 19.000 0.066 0.000 0.814 179 A HN 0.295 nan 8.150 nan 0.000 0.444 180 V N -1.127 118.874 119.914 0.146 0.000 2.295 180 V HA -0.235 3.883 4.120 -0.004 0.000 0.246 180 V C 2.268 178.491 176.094 0.216 0.000 1.049 180 V CA 2.117 64.506 62.300 0.148 0.000 1.024 180 V CB -0.943 30.943 31.823 0.104 0.000 0.648 180 V HN 0.656 nan 8.190 nan 0.000 0.447 181 F N 0.634 120.622 119.950 0.063 0.000 2.095 181 F HA -0.194 4.332 4.527 -0.002 0.000 0.298 181 F C 2.068 177.903 175.800 0.057 0.000 1.104 181 F CA 1.682 59.719 58.000 0.061 0.000 1.232 181 F CB -0.322 38.711 39.000 0.055 0.000 0.987 181 F HN 0.067 nan 8.300 nan 0.000 0.475 182 I N -0.333 120.508 120.570 0.451 0.000 2.179 182 I HA -0.342 3.825 4.170 -0.004 0.000 0.242 182 I C 2.736 178.933 176.117 0.133 0.000 1.088 182 I CA 1.694 63.169 61.300 0.290 0.000 1.357 182 I CB -0.896 37.236 38.000 0.220 0.000 1.051 182 I HN 0.292 nan 8.210 nan 0.000 0.409 183 H N 1.642 120.758 119.070 0.076 0.000 2.289 183 H HA -0.207 4.347 4.556 -0.003 0.000 0.296 183 H C 1.747 177.079 175.328 0.006 0.000 1.091 183 H CA 2.120 58.186 56.048 0.030 0.000 1.274 183 H CB -0.036 29.734 29.762 0.013 0.000 1.364 183 H HN 0.292 nan 8.280 nan 0.000 0.490 184 N N 0.743 119.379 118.700 -0.108 0.000 2.396 184 N HA -0.068 4.670 4.740 -0.004 0.000 0.180 184 N C 1.521 176.951 175.510 -0.133 0.000 1.028 184 N CA 0.766 53.735 53.050 -0.134 0.000 0.893 184 N CB -0.064 38.408 38.487 -0.025 0.000 0.967 184 N HN 0.472 nan 8.380 nan 0.000 0.440 185 K N 0.352 120.659 120.400 -0.154 0.000 2.374 185 K HA 0.090 4.408 4.320 -0.004 0.000 0.196 185 K C 0.380 176.924 176.600 -0.094 0.000 1.023 185 K CA -0.066 56.133 56.287 -0.146 0.000 1.103 185 K CB 0.505 32.857 32.500 -0.247 0.000 0.848 185 K HN 0.007 nan 8.250 nan 0.000 0.528 186 K N 2.169 122.504 120.400 -0.109 0.000 2.383 186 K HA 0.072 4.390 4.320 -0.004 0.000 0.286 186 K C -0.530 176.025 176.600 -0.075 0.000 1.051 186 K CA -0.110 56.130 56.287 -0.078 0.000 0.974 186 K CB 0.523 32.976 32.500 -0.078 0.000 0.968 186 K HN -0.047 nan 8.250 nan 0.000 0.475 187 R N 3.904 124.372 120.500 -0.052 0.000 2.389 187 R HA 0.151 4.489 4.340 -0.004 0.000 0.295 187 R C -0.181 176.090 176.300 -0.049 0.000 1.075 187 R CA 0.065 56.133 56.100 -0.054 0.000 1.005 187 R CB 0.973 31.226 30.300 -0.078 0.000 0.987 187 R HN 0.536 nan 8.270 nan 0.000 0.452 194 Y N 0.317 120.603 120.300 -0.023 0.000 2.598 194 Y HA 0.723 5.272 4.550 -0.003 0.000 0.340 194 Y C 1.023 176.901 175.900 -0.037 0.000 1.038 194 Y CA -0.377 57.707 58.100 -0.027 0.000 1.100 194 Y CB 2.333 40.780 38.460 -0.023 0.000 1.281 194 Y HN 0.768 nan 8.280 nan 0.000 0.488 195 S N 0.135 115.909 115.700 0.122 0.000 2.669 195 S HA 0.531 4.998 4.470 -0.004 0.000 0.270 195 S C 1.073 175.691 174.600 0.031 0.000 1.225 195 S CA -0.233 57.981 58.200 0.024 0.000 0.991 195 S CB 1.358 64.553 63.200 -0.008 0.000 0.987 195 S HN 0.888 nan 8.310 nan 0.000 0.552 196 A N 1.476 124.281 122.820 -0.024 0.000 1.940 196 A HA 0.107 4.425 4.320 -0.004 0.000 0.219 196 A C 2.155 179.801 177.584 0.105 0.000 1.176 196 A CA 1.801 53.857 52.037 0.032 0.000 0.631 196 A CB -1.817 17.187 19.000 0.006 0.000 0.814 196 A HN 1.155 nan 8.150 nan 0.000 0.446 197 G N -0.592 108.284 108.800 0.128 0.000 2.418 197 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.217 197 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.217 197 G C 1.434 176.360 174.900 0.044 0.000 1.158 197 G CA 0.969 46.168 45.100 0.165 0.000 0.771 197 G HN 0.657 nan 8.290 nan 0.000 0.545 198 E N 0.132 120.359 120.200 0.045 0.000 2.072 198 E HA -0.067 4.280 4.350 -0.004 0.000 0.191 198 E C 2.783 179.355 176.600 -0.046 0.000 0.985 198 E CA 0.507 56.921 56.400 0.023 0.000 0.801 198 E CB -0.080 29.693 29.700 0.121 0.000 0.750 198 E HN 0.332 nan 8.360 nan 0.000 0.452 199 R N 0.523 121.002 120.500 -0.036 0.000 2.073 199 R HA -0.108 4.229 4.340 -0.004 0.000 0.234 199 R C 2.541 178.779 176.300 -0.104 0.000 1.134 199 R CA 1.115 57.174 56.100 -0.069 0.000 0.952 199 R CB -0.453 29.832 30.300 -0.024 0.000 0.850 199 R HN 0.229 nan 8.270 nan 0.000 0.433 200 I N 1.222 121.693 120.570 -0.165 0.000 2.179 200 I HA -0.262 3.906 4.170 -0.004 0.000 0.242 200 I C 2.305 178.274 176.117 -0.246 0.000 1.088 200 I CA 1.387 62.470 61.300 -0.361 0.000 1.357 200 I CB -0.019 37.468 38.000 -0.855 0.000 1.051 200 I HN 0.051 nan 8.210 nan 0.000 0.409 201 V N -1.475 118.364 119.914 -0.126 0.000 2.407 201 V HA -0.259 3.859 4.120 -0.004 0.000 0.248 201 V C 2.249 178.320 176.094 -0.039 0.000 1.055 201 V CA 2.218 64.511 62.300 -0.012 0.000 1.049 201 V CB -1.088 30.753 31.823 0.029 0.000 0.662 201 V HN 0.472 nan 8.190 nan 0.000 0.455 202 D N 0.874 121.227 120.400 -0.078 0.000 2.092 202 D HA -0.165 4.473 4.640 -0.004 0.000 0.193 202 D C 1.935 178.195 176.300 -0.066 0.000 0.994 202 D CA 2.291 56.237 54.000 -0.090 0.000 0.828 202 D CB -0.343 40.367 40.800 -0.151 0.000 0.963 202 D HN 0.544 nan 8.370 nan 0.000 0.450 203 I N 0.351 120.882 120.570 -0.065 0.000 2.163 203 I HA -0.248 3.919 4.170 -0.004 0.000 0.243 203 I C 2.232 178.341 176.117 -0.013 0.000 1.085 203 I CA 0.570 61.849 61.300 -0.035 0.000 1.347 203 I CB -0.173 37.822 38.000 -0.009 0.000 1.044 203 I HN 0.125 nan 8.210 nan 0.000 0.408 204 I N 0.921 121.483 120.570 -0.014 0.000 2.252 204 I HA -0.200 3.968 4.170 -0.004 0.000 0.245 204 I C 2.838 178.970 176.117 0.025 0.000 1.102 204 I CA 1.531 62.851 61.300 0.033 0.000 1.385 204 I CB -1.620 36.439 38.000 0.098 0.000 1.064 204 I HN 0.168 nan 8.210 nan 0.000 0.414 205 A N 0.674 123.499 122.820 0.009 0.000 1.902 205 A HA -0.171 4.147 4.320 -0.004 0.000 0.217 205 A C 2.417 179.996 177.584 -0.009 0.000 1.181 205 A CA 2.293 54.329 52.037 -0.002 0.000 0.623 205 A CB -1.069 17.924 19.000 -0.012 0.000 0.818 205 A HN 0.405 nan 8.150 nan 0.000 0.443 206 T N -0.279 114.266 114.554 -0.016 0.000 2.788 206 T HA -0.130 4.218 4.350 -0.004 0.000 0.268 206 T C 1.594 176.289 174.700 -0.009 0.000 1.044 206 T CA 1.629 63.718 62.100 -0.018 0.000 1.139 206 T CB -0.368 68.483 68.868 -0.028 0.000 0.867 206 T HN 0.563 nan 8.240 nan 0.000 0.454 207 D N 0.698 121.098 120.400 0.000 0.000 2.264 207 D HA 0.023 4.661 4.640 -0.004 0.000 0.208 207 D C 1.867 178.172 176.300 0.008 0.000 0.966 207 D CA 0.377 54.381 54.000 0.008 0.000 0.864 207 D CB -0.322 40.492 40.800 0.023 0.000 0.933 207 D HN 0.379 nan 8.370 nan 0.000 0.499 208 I N 0.051 120.624 120.570 0.006 0.000 2.208 208 I HA -0.223 3.945 4.170 -0.004 0.000 0.245 208 I C 0.664 176.779 176.117 -0.004 0.000 1.097 208 I CA 0.983 62.284 61.300 0.001 0.000 1.363 208 I CB -0.232 37.767 38.000 -0.003 0.000 1.051 208 I HN -0.007 nan 8.210 nan 0.000 0.413 209 Q N 1.927 121.724 119.800 -0.006 0.000 2.566 209 Q HA 0.310 4.648 4.340 -0.004 0.000 0.221 209 Q C 0.599 176.595 176.000 -0.007 0.000 1.195 209 Q CA -0.192 55.607 55.803 -0.008 0.000 0.967 209 Q CB 0.223 28.955 28.738 -0.010 0.000 1.337 209 Q HN 0.408 nan 8.270 nan 0.000 0.553 210 T N 0.000 114.550 114.554 -0.006 0.000 3.816 210 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 210 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 210 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658