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 1bhl_1_A DATA FIRST_RESID 57 DATA SEQUENCE SPGIWQLDXT HLEGKVILVA VHVASGYIEA EVIPAETGQE TAYFLLKLAG DATA SEQUENCE RWPVKTVHTD NGSNFTSTTV KAAXWWAGIK QXXXXXXXXX XXXXXXXMNK DATA SEQUENCE ELKKIIGQVR DQAEHLKTAV QMAVFIHNHK RKGGIGGYSA GERIVDIIAT DATA SEQUENCE D 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 57 S HA 0.000 nan 4.470 nan 0.000 0.327 57 S C 0.000 174.550 174.600 -0.083 0.000 1.055 57 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 57 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 58 P HA 0.158 nan 4.420 nan 0.000 0.230 58 P C 1.107 178.526 177.300 0.198 0.000 1.158 58 P CA 0.877 64.031 63.100 0.091 0.000 0.769 58 P CB -0.217 31.546 31.700 0.104 0.000 0.807 59 G N -0.454 108.430 108.800 0.140 0.000 3.088 59 G HA2 0.195 4.154 3.960 -0.003 0.000 0.217 59 G HA3 0.195 4.154 3.960 -0.003 0.000 0.217 59 G C 0.511 175.583 174.900 0.287 0.000 1.159 59 G CA -0.193 45.056 45.100 0.247 0.000 0.760 59 G HN 0.216 nan 8.290 nan 0.000 0.550 60 I N 0.524 121.142 120.570 0.080 0.000 2.342 60 I HA 0.414 4.582 4.170 -0.003 0.000 0.291 60 I C -0.666 175.403 176.117 -0.080 0.000 1.010 60 I CA -0.736 60.603 61.300 0.065 0.000 1.308 60 I CB 0.985 38.961 38.000 -0.040 0.000 1.400 60 I HN -0.017 nan 8.210 nan 0.000 0.488 61 W N 4.186 125.553 121.300 0.112 0.000 2.864 61 W HA 0.581 5.239 4.660 -0.002 0.000 0.343 61 W C -0.393 176.229 176.519 0.172 0.000 1.109 61 W CA -0.602 56.832 57.345 0.149 0.000 1.192 61 W CB 1.473 31.053 29.460 0.200 0.000 1.426 61 W HN 0.269 nan 8.180 nan 0.000 0.529 62 Q N 2.109 122.142 119.800 0.389 0.000 2.353 62 Q HA 0.745 5.083 4.340 -0.003 0.000 0.268 62 Q C -2.087 174.093 176.000 0.300 0.000 1.045 62 Q CA -0.703 55.284 55.803 0.307 0.000 0.811 62 Q CB 1.884 30.742 28.738 0.200 0.000 1.305 62 Q HN 0.465 nan 8.270 nan 0.000 0.447 63 L N 3.524 124.895 121.223 0.246 0.000 2.438 63 L HA 0.699 5.037 4.340 -0.003 0.000 0.270 63 L C -1.805 175.090 176.870 0.042 0.000 0.972 63 L CA 0.076 55.025 54.840 0.181 0.000 0.831 63 L CB 2.016 44.259 42.059 0.307 0.000 1.273 63 L HN 0.895 nan 8.230 nan 0.000 0.405 67 H N 1.607 120.665 119.070 -0.020 0.000 2.572 67 H HA 0.825 5.379 4.556 -0.003 0.000 0.359 67 H C -1.131 174.192 175.328 -0.008 0.000 1.134 67 H CA -0.778 55.261 56.048 -0.013 0.000 1.187 67 H CB 2.168 31.923 29.762 -0.013 0.000 1.597 67 H HN 0.371 nan 8.280 nan 0.000 0.524 68 L N 1.537 122.815 121.223 0.091 0.000 2.565 68 L HA 0.107 4.446 4.340 -0.003 0.000 0.261 68 L C -0.135 176.765 176.870 0.050 0.000 0.932 68 L CA -0.251 54.622 54.840 0.055 0.000 0.878 68 L CB 1.473 43.548 42.059 0.026 0.000 1.333 68 L HN 0.825 nan 8.230 nan 0.000 0.409 69 E N 3.346 123.571 120.200 0.043 0.000 2.328 69 E HA -0.254 4.094 4.350 -0.003 0.000 0.233 69 E C 1.038 177.664 176.600 0.042 0.000 1.219 69 E CA 0.769 57.191 56.400 0.036 0.000 0.717 69 E CB -1.447 28.272 29.700 0.032 0.000 1.210 69 E HN 1.245 nan 8.360 nan 0.000 0.381 70 G N -0.168 108.665 108.800 0.055 0.000 2.180 70 G HA2 -0.384 3.575 3.960 -0.003 0.000 0.263 70 G HA3 -0.384 3.575 3.960 -0.003 0.000 0.263 70 G C 0.216 175.158 174.900 0.071 0.000 0.989 70 G CA 1.188 46.325 45.100 0.060 0.000 0.692 70 G HN 0.304 nan 8.290 nan 0.000 0.526 71 K N -0.632 119.807 120.400 0.065 0.000 2.238 71 K HA 0.721 5.040 4.320 -0.003 0.000 0.239 71 K C -0.373 176.229 176.600 0.003 0.000 0.987 71 K CA -0.899 55.410 56.287 0.037 0.000 0.857 71 K CB 2.663 35.176 32.500 0.021 0.000 1.154 71 K HN 0.042 nan 8.250 nan 0.000 0.439 72 V N 2.403 122.283 119.914 -0.056 0.000 2.459 72 V HA 0.427 4.546 4.120 -0.003 0.000 0.295 72 V C -0.267 175.733 176.094 -0.157 0.000 1.029 72 V CA -0.822 61.359 62.300 -0.198 0.000 0.874 72 V CB 1.337 33.051 31.823 -0.180 0.000 0.985 72 V HN 0.561 nan 8.190 nan 0.000 0.438 73 I N 5.346 125.794 120.570 -0.203 0.000 2.389 73 I HA 0.347 4.515 4.170 -0.003 0.000 0.288 73 I C -0.783 175.229 176.117 -0.175 0.000 0.999 73 I CA -0.714 60.505 61.300 -0.135 0.000 1.129 73 I CB 1.694 39.639 38.000 -0.092 0.000 1.288 73 I HN 0.316 nan 8.210 nan 0.000 0.444 74 L N 8.525 129.635 121.223 -0.189 0.000 2.281 74 L HA 0.470 4.809 4.340 -0.003 0.000 0.285 74 L C -0.363 176.319 176.870 -0.313 0.000 1.074 74 L CA -0.162 54.482 54.840 -0.327 0.000 0.817 74 L CB 1.222 42.971 42.059 -0.516 0.000 1.168 74 L HN 0.282 nan 8.230 nan 0.000 0.434 75 V N 4.676 124.442 119.914 -0.248 0.000 2.531 75 V HA 0.807 4.926 4.120 -0.003 0.000 0.301 75 V C 0.011 176.085 176.094 -0.034 0.000 1.034 75 V CA -0.780 61.452 62.300 -0.114 0.000 0.865 75 V CB 1.341 33.120 31.823 -0.072 0.000 0.995 75 V HN 0.910 nan 8.190 nan 0.000 0.424 76 A N 4.478 127.378 122.820 0.134 0.000 2.330 76 A HA 0.916 5.234 4.320 -0.003 0.000 0.327 76 A C -0.868 176.945 177.584 0.381 0.000 1.155 76 A CA -0.586 51.663 52.037 0.354 0.000 0.803 76 A CB 1.645 21.014 19.000 0.615 0.000 1.208 76 A HN 0.737 nan 8.150 nan 0.000 0.477 77 V N 3.339 123.476 119.914 0.372 0.000 2.531 77 V HA 0.262 4.381 4.120 -0.003 0.000 0.301 77 V C -0.053 176.056 176.094 0.026 0.000 1.034 77 V CA -0.571 61.840 62.300 0.185 0.000 0.865 77 V CB 1.557 33.418 31.823 0.064 0.000 0.995 77 V HN 0.974 nan 8.190 nan 0.000 0.424 78 H N 4.321 123.123 119.070 -0.447 0.000 2.934 78 H HA 0.207 4.762 4.556 -0.003 0.000 0.273 78 H C 0.795 175.824 175.328 -0.498 0.000 1.121 78 H CA -0.249 55.127 56.048 -1.121 0.000 1.451 78 H CB 1.601 30.546 29.762 -1.363 0.000 1.469 78 H HN 0.539 nan 8.280 nan 0.000 0.476 79 V N 5.396 124.932 119.914 -0.631 0.000 2.250 79 V HA -0.368 3.750 4.120 -0.003 0.000 0.250 79 V C 2.707 178.562 176.094 -0.398 0.000 1.060 79 V CA 2.303 64.366 62.300 -0.395 0.000 1.030 79 V CB -1.150 30.497 31.823 -0.293 0.000 0.643 79 V HN 0.869 nan 8.190 nan 0.000 0.445 80 A N 0.207 122.664 122.820 -0.604 0.000 2.019 80 A HA -0.176 4.143 4.320 -0.003 0.000 0.219 80 A C 2.393 179.849 177.584 -0.214 0.000 1.164 80 A CA 2.425 54.238 52.037 -0.374 0.000 0.644 80 A CB -0.449 18.331 19.000 -0.367 0.000 0.805 80 A HN 0.748 nan 8.150 nan 0.000 0.449 81 S N -3.717 111.880 115.700 -0.171 0.000 2.524 81 S HA 0.427 4.895 4.470 -0.003 0.000 0.222 81 S C 1.465 176.084 174.600 0.031 0.000 1.040 81 S CA 1.116 59.319 58.200 0.005 0.000 0.915 81 S CB 0.192 63.470 63.200 0.129 0.000 0.831 81 S HN 1.870 nan 8.310 nan 0.000 0.492 82 G N 0.719 109.532 108.800 0.020 0.000 2.176 82 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.253 82 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.253 82 G C -0.085 174.961 174.900 0.243 0.000 0.979 82 G CA 0.167 45.329 45.100 0.103 0.000 0.641 82 G HN 0.814 nan 8.290 nan 0.000 0.530 83 Y N 2.915 123.245 120.300 0.049 0.000 2.511 83 Y HA 0.493 5.041 4.550 -0.003 0.000 0.332 83 Y C 0.741 176.710 175.900 0.115 0.000 1.177 83 Y CA -0.019 58.122 58.100 0.068 0.000 1.422 83 Y CB 0.370 38.753 38.460 -0.128 0.000 1.271 83 Y HN 0.530 nan 8.280 nan 0.000 0.550 84 I N 3.369 123.651 120.570 -0.480 0.000 3.002 84 I HA 0.641 4.810 4.170 -0.003 0.000 0.310 84 I C -1.542 174.295 176.117 -0.467 0.000 1.087 84 I CA -1.008 60.096 61.300 -0.328 0.000 1.017 84 I CB 2.437 40.313 38.000 -0.206 0.000 1.226 84 I HN 0.742 nan 8.210 nan 0.000 0.443 85 E N 2.446 122.634 120.200 -0.021 0.000 2.314 85 E HA 0.781 5.129 4.350 -0.003 0.000 0.272 85 E C -1.385 175.373 176.600 0.263 0.000 0.884 85 E CA -0.889 55.604 56.400 0.154 0.000 0.753 85 E CB 2.609 32.521 29.700 0.353 0.000 1.213 85 E HN 0.894 nan 8.360 nan 0.000 0.432 86 A N 2.491 125.450 122.820 0.232 0.000 2.556 86 A HA 0.763 5.081 4.320 -0.003 0.000 0.294 86 A C -1.315 176.417 177.584 0.247 0.000 1.091 86 A CA -0.565 51.588 52.037 0.193 0.000 0.704 86 A CB 2.059 21.096 19.000 0.061 0.000 1.300 86 A HN 0.532 nan 8.150 nan 0.000 0.406 87 E N -0.333 119.975 120.200 0.181 0.000 2.343 87 E HA 0.554 4.903 4.350 -0.003 0.000 0.278 87 E C -1.852 174.789 176.600 0.068 0.000 0.910 87 E CA -0.355 56.155 56.400 0.183 0.000 0.757 87 E CB 2.234 32.144 29.700 0.350 0.000 1.218 87 E HN 0.472 nan 8.360 nan 0.000 0.435 88 V N 5.449 125.401 119.914 0.062 0.000 2.383 88 V HA 0.463 4.581 4.120 -0.003 0.000 0.275 88 V C 0.158 176.269 176.094 0.029 0.000 1.036 88 V CA -0.375 61.938 62.300 0.023 0.000 0.889 88 V CB 0.352 32.189 31.823 0.024 0.000 0.985 88 V HN 0.583 nan 8.190 nan 0.000 0.459 89 I N 3.331 123.905 120.570 0.006 0.000 2.910 89 I HA 0.613 4.781 4.170 -0.003 0.000 0.310 89 I C -2.027 174.091 176.117 0.002 0.000 1.043 89 I CA -2.441 58.868 61.300 0.015 0.000 1.053 89 I CB 1.799 39.812 38.000 0.022 0.000 1.242 89 I HN 0.280 nan 8.210 nan 0.000 0.452 90 P HA 0.056 nan 4.420 nan 0.000 0.213 90 P C 0.035 177.343 177.300 0.013 0.000 1.170 90 P CA 1.125 64.229 63.100 0.008 0.000 0.889 90 P CB 0.152 31.854 31.700 0.003 0.000 0.782 91 A N -1.096 121.732 122.820 0.014 0.000 2.515 91 A HA 0.401 4.719 4.320 -0.003 0.000 0.296 91 A C -0.710 176.886 177.584 0.020 0.000 1.094 91 A CA -0.508 51.543 52.037 0.024 0.000 0.718 91 A CB 0.736 19.752 19.000 0.027 0.000 1.307 91 A HN -0.070 nan 8.150 nan 0.000 0.408 92 E N 1.444 121.663 120.200 0.032 0.000 2.053 92 E HA 0.201 4.549 4.350 -0.003 0.000 0.297 92 E C 0.263 176.884 176.600 0.035 0.000 1.173 92 E CA 0.170 56.586 56.400 0.026 0.000 1.219 92 E CB -0.246 29.488 29.700 0.056 0.000 1.103 92 E HN 0.657 nan 8.360 nan 0.000 0.476 93 T N -1.947 112.628 114.554 0.036 0.000 2.945 93 T HA 0.430 4.778 4.350 -0.003 0.000 0.286 93 T C 1.313 176.050 174.700 0.061 0.000 1.025 93 T CA -0.469 61.656 62.100 0.042 0.000 1.039 93 T CB 1.852 70.739 68.868 0.032 0.000 1.068 93 T HN 0.151 nan 8.240 nan 0.000 0.497 94 G N 0.043 108.882 108.800 0.065 0.000 2.422 94 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.218 94 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.218 94 G C 1.291 176.244 174.900 0.089 0.000 1.140 94 G CA 0.465 45.617 45.100 0.086 0.000 0.775 94 G HN 0.811 nan 8.290 nan 0.000 0.545 95 Q N -0.112 119.728 119.800 0.067 0.000 2.119 95 Q HA -0.067 4.271 4.340 -0.003 0.000 0.201 95 Q C 2.444 178.506 176.000 0.104 0.000 0.972 95 Q CA 1.006 56.849 55.803 0.065 0.000 0.847 95 Q CB -0.046 28.707 28.738 0.025 0.000 0.903 95 Q HN 0.366 nan 8.270 nan 0.000 0.433 96 E N 0.086 120.345 120.200 0.099 0.000 2.106 96 E HA -0.110 4.239 4.350 -0.003 0.000 0.192 96 E C 2.049 178.778 176.600 0.216 0.000 0.984 96 E CA 1.241 57.729 56.400 0.147 0.000 0.806 96 E CB -0.190 29.567 29.700 0.095 0.000 0.750 96 E HN 0.309 nan 8.360 nan 0.000 0.458 97 T N 1.315 115.968 114.554 0.165 0.000 2.737 97 T HA -0.094 4.254 4.350 -0.003 0.000 0.265 97 T C 1.963 176.784 174.700 0.202 0.000 1.038 97 T CA 1.489 63.698 62.100 0.182 0.000 1.144 97 T CB -0.213 68.764 68.868 0.181 0.000 0.866 97 T HN 0.265 nan 8.240 nan 0.000 0.434 98 A N 0.595 123.513 122.820 0.163 0.000 1.908 98 A HA -0.132 4.186 4.320 -0.003 0.000 0.218 98 A C 2.109 179.787 177.584 0.156 0.000 1.181 98 A CA 1.692 53.807 52.037 0.130 0.000 0.627 98 A CB -1.073 17.995 19.000 0.113 0.000 0.818 98 A HN 0.572 nan 8.150 nan 0.000 0.445 99 Y N -0.915 119.427 120.300 0.070 0.000 2.145 99 Y HA -0.213 4.336 4.550 -0.001 0.000 0.286 99 Y C 2.032 177.971 175.900 0.065 0.000 1.145 99 Y CA 1.836 59.964 58.100 0.046 0.000 1.148 99 Y CB -0.689 37.799 38.460 0.047 0.000 0.981 99 Y HN 0.340 nan 8.280 nan 0.000 0.507 100 F N 0.006 119.954 119.950 -0.003 0.000 2.126 100 F HA -0.245 4.280 4.527 -0.004 0.000 0.299 100 F C 1.985 177.712 175.800 -0.122 0.000 1.096 100 F CA 1.759 59.710 58.000 -0.081 0.000 1.255 100 F CB -0.504 38.514 39.000 0.031 0.000 0.997 100 F HN 0.051 nan 8.300 nan 0.000 0.479 101 L N -0.785 120.523 121.223 0.143 0.000 2.093 101 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 101 L C 2.355 179.159 176.870 -0.110 0.000 1.085 101 L CA 0.544 55.398 54.840 0.024 0.000 0.755 101 L CB -0.731 41.346 42.059 0.031 0.000 0.904 101 L HN 0.202 nan 8.230 nan 0.000 0.435 102 L N 0.021 121.173 121.223 -0.118 0.000 2.012 102 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 102 L C 2.552 179.284 176.870 -0.229 0.000 1.073 102 L CA 1.809 56.571 54.840 -0.130 0.000 0.748 102 L CB -0.614 41.353 42.059 -0.153 0.000 0.891 102 L HN 0.160 nan 8.230 nan 0.000 0.431 103 K N -1.137 119.024 120.400 -0.397 0.000 2.026 103 K HA -0.204 4.114 4.320 -0.003 0.000 0.208 103 K C 2.060 178.435 176.600 -0.374 0.000 1.048 103 K CA 1.470 57.498 56.287 -0.433 0.000 0.929 103 K CB -0.603 31.539 32.500 -0.596 0.000 0.713 103 K HN 0.186 nan 8.250 nan 0.000 0.439 104 L N 1.338 122.301 121.223 -0.433 0.000 2.012 104 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 104 L C 2.334 179.047 176.870 -0.263 0.000 1.073 104 L CA 1.832 56.455 54.840 -0.363 0.000 0.748 104 L CB -0.560 41.248 42.059 -0.418 0.000 0.891 104 L HN 0.166 nan 8.230 nan 0.000 0.431 105 A N -0.977 121.715 122.820 -0.213 0.000 1.969 105 A HA -0.034 4.285 4.320 -0.003 0.000 0.218 105 A C 2.180 179.695 177.584 -0.114 0.000 1.169 105 A CA 1.301 53.259 52.037 -0.132 0.000 0.635 105 A CB -1.303 17.656 19.000 -0.068 0.000 0.810 105 A HN 0.517 nan 8.150 nan 0.000 0.445 106 G N -1.074 107.645 108.800 -0.136 0.000 2.920 106 G HA2 0.025 3.984 3.960 -0.003 0.000 0.208 106 G HA3 0.025 3.984 3.960 -0.003 0.000 0.208 106 G C 1.456 176.233 174.900 -0.206 0.000 1.159 106 G CA 0.728 45.754 45.100 -0.124 0.000 0.784 106 G HN 0.595 nan 8.290 nan 0.000 0.535 107 R N -1.510 118.809 120.500 -0.302 0.000 2.225 107 R HA 0.218 4.556 4.340 -0.003 0.000 0.194 107 R C -0.238 175.633 176.300 -0.714 0.000 0.949 107 R CA -0.233 55.541 56.100 -0.544 0.000 1.088 107 R CB 0.392 30.303 30.300 -0.648 0.000 1.106 107 R HN 0.267 nan 8.270 nan 0.000 0.566 108 W N 1.374 122.605 121.300 -0.114 0.000 2.882 108 W HA 0.479 5.137 4.660 -0.003 0.000 0.345 108 W C -2.314 174.195 176.519 -0.017 0.000 1.125 108 W CA -2.581 54.743 57.345 -0.036 0.000 1.167 108 W CB 1.184 30.694 29.460 0.084 0.000 1.431 108 W HN -0.118 nan 8.180 nan 0.000 0.543 109 P HA 0.115 nan 4.420 nan 0.000 0.247 109 P C -0.542 176.913 177.300 0.257 0.000 1.756 109 P CA 0.055 63.266 63.100 0.185 0.000 1.117 109 P CB 0.144 31.933 31.700 0.149 0.000 1.869 110 V N 4.859 124.878 119.914 0.175 0.000 2.387 110 V HA 0.084 4.203 4.120 -0.003 0.000 0.260 110 V C 1.631 177.809 176.094 0.141 0.000 1.054 110 V CA 0.438 62.837 62.300 0.166 0.000 0.967 110 V CB 0.541 32.306 31.823 -0.096 0.000 1.036 110 V HN 0.388 nan 8.190 nan 0.000 0.481 111 K N 2.309 122.831 120.400 0.203 0.000 2.214 111 K HA 0.129 4.447 4.320 -0.003 0.000 0.201 111 K C 0.806 177.482 176.600 0.126 0.000 1.049 111 K CA 0.937 57.301 56.287 0.129 0.000 0.978 111 K CB 0.576 33.147 32.500 0.118 0.000 0.842 111 K HN 0.822 nan 8.250 nan 0.000 0.474 112 T N -2.119 112.545 114.554 0.183 0.000 2.883 112 T HA 0.598 4.946 4.350 -0.003 0.000 0.301 112 T C -0.821 174.027 174.700 0.248 0.000 1.158 112 T CA -0.876 61.327 62.100 0.173 0.000 1.007 112 T CB 2.201 71.158 68.868 0.149 0.000 1.186 112 T HN -0.220 nan 8.240 nan 0.000 0.499 113 V N 1.604 121.664 119.914 0.243 0.000 2.760 113 V HA 0.617 4.735 4.120 -0.003 0.000 0.309 113 V C -1.038 175.312 176.094 0.426 0.000 1.077 113 V CA -0.813 61.686 62.300 0.332 0.000 0.910 113 V CB 1.886 33.847 31.823 0.229 0.000 1.008 113 V HN 1.201 nan 8.190 nan 0.000 0.424 114 H N 1.544 120.803 119.070 0.316 0.000 2.710 114 H HA 0.856 5.410 4.556 -0.003 0.000 0.361 114 H C -0.544 174.902 175.328 0.197 0.000 1.175 114 H CA 0.101 56.291 56.048 0.238 0.000 1.206 114 H CB 2.258 32.099 29.762 0.131 0.000 1.750 114 H HN 0.748 nan 8.280 nan 0.000 0.553 115 T N 1.075 115.211 114.554 -0.695 0.000 2.853 115 T HA 0.171 4.519 4.350 -0.003 0.000 0.311 115 T C -0.417 173.897 174.700 -0.643 0.000 1.307 115 T CA -0.617 61.164 62.100 -0.531 0.000 1.019 115 T CB 1.185 69.597 68.868 -0.759 0.000 1.264 115 T HN 0.676 nan 8.240 nan 0.000 0.497 116 D N 1.560 121.776 120.400 -0.307 0.000 2.350 116 D HA 0.164 4.802 4.640 -0.003 0.000 0.213 116 D C 0.323 176.516 176.300 -0.178 0.000 1.031 116 D CA 0.501 54.399 54.000 -0.171 0.000 0.861 116 D CB 0.180 40.941 40.800 -0.066 0.000 0.926 116 D HN 0.539 nan 8.370 nan 0.000 0.520 117 N N -0.455 118.092 118.700 -0.255 0.000 2.664 117 N HA 0.224 4.963 4.740 -0.003 0.000 0.257 117 N C 1.126 176.453 175.510 -0.305 0.000 1.108 117 N CA -0.297 52.627 53.050 -0.210 0.000 0.822 117 N CB 0.881 39.275 38.487 -0.155 0.000 1.199 117 N HN -0.101 nan 8.380 nan 0.000 0.529 118 G N 0.687 109.339 108.800 -0.247 0.000 2.450 118 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.220 118 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.220 118 G C 1.487 176.291 174.900 -0.160 0.000 1.130 118 G CA 1.263 46.224 45.100 -0.231 0.000 0.760 118 G HN 0.617 nan 8.290 nan 0.000 0.557 119 S N 0.853 116.488 115.700 -0.109 0.000 2.474 119 S HA -0.100 4.369 4.470 -0.003 0.000 0.235 119 S C 2.033 176.610 174.600 -0.038 0.000 0.997 119 S CA 1.140 59.312 58.200 -0.046 0.000 0.949 119 S CB -0.337 62.845 63.200 -0.031 0.000 0.766 119 S HN 0.285 nan 8.310 nan 0.000 0.517 120 N N 1.310 119.927 118.700 -0.138 0.000 2.192 120 N HA -0.018 4.720 4.740 -0.003 0.000 0.188 120 N C 0.425 176.038 175.510 0.172 0.000 1.013 120 N CA 1.091 54.080 53.050 -0.102 0.000 0.863 120 N CB -0.454 37.806 38.487 -0.379 0.000 0.990 120 N HN 0.489 nan 8.380 nan 0.000 0.430 121 F N -0.298 119.659 119.950 0.012 0.000 2.664 121 F HA 0.213 4.738 4.527 -0.003 0.000 0.303 121 F C 1.950 177.769 175.800 0.032 0.000 1.092 121 F CA -0.009 58.008 58.000 0.028 0.000 1.305 121 F CB -1.022 37.996 39.000 0.030 0.000 1.054 121 F HN -0.017 nan 8.300 nan 0.000 0.565 122 T N -2.789 111.879 114.554 0.189 0.000 3.055 122 T HA -0.005 4.343 4.350 -0.003 0.000 0.265 122 T C 1.134 175.889 174.700 0.091 0.000 1.111 122 T CA 0.452 62.623 62.100 0.119 0.000 1.118 122 T CB -0.587 68.326 68.868 0.075 0.000 0.909 122 T HN 0.141 nan 8.240 nan 0.000 0.501 123 S N 1.747 117.505 115.700 0.097 0.000 2.573 123 S HA 0.177 4.645 4.470 -0.003 0.000 0.277 123 S C 1.600 176.236 174.600 0.059 0.000 1.346 123 S CA 0.026 58.268 58.200 0.069 0.000 1.034 123 S CB 1.042 64.284 63.200 0.071 0.000 0.879 123 S HN 0.540 nan 8.310 nan 0.000 0.528 124 T N -0.305 114.272 114.554 0.039 0.000 2.904 124 T HA -0.106 4.242 4.350 -0.003 0.000 0.267 124 T C 1.660 176.382 174.700 0.037 0.000 1.059 124 T CA 1.584 63.699 62.100 0.026 0.000 1.137 124 T CB -1.346 67.524 68.868 0.004 0.000 0.879 124 T HN 0.662 nan 8.240 nan 0.000 0.467 125 T N 1.773 116.353 114.554 0.043 0.000 2.684 125 T HA -0.054 4.295 4.350 -0.003 0.000 0.267 125 T C 2.041 176.783 174.700 0.071 0.000 1.036 125 T CA 1.487 63.619 62.100 0.053 0.000 1.148 125 T CB -0.625 68.274 68.868 0.051 0.000 0.863 125 T HN 0.271 nan 8.240 nan 0.000 0.436 126 V N 1.218 121.176 119.914 0.073 0.000 2.358 126 V HA -0.133 3.985 4.120 -0.003 0.000 0.246 126 V C 2.435 178.558 176.094 0.049 0.000 1.047 126 V CA 1.547 63.883 62.300 0.060 0.000 1.035 126 V CB -0.453 31.415 31.823 0.074 0.000 0.658 126 V HN 0.436 nan 8.190 nan 0.000 0.452 127 K N 0.173 120.611 120.400 0.064 0.000 2.147 127 K HA -0.119 4.199 4.320 -0.003 0.000 0.205 127 K C 2.230 178.917 176.600 0.145 0.000 1.049 127 K CA 1.392 57.727 56.287 0.079 0.000 0.936 127 K CB -0.357 32.180 32.500 0.062 0.000 0.722 127 K HN 0.492 nan 8.250 nan 0.000 0.446 128 A N 1.559 124.462 122.820 0.139 0.000 1.898 128 A HA 0.061 4.379 4.320 -0.003 0.000 0.216 128 A C 1.420 179.216 177.584 0.354 0.000 1.181 128 A CA 1.144 53.320 52.037 0.232 0.000 0.620 128 A CB -0.465 18.614 19.000 0.133 0.000 0.819 128 A HN 0.337 nan 8.150 nan 0.000 0.442 132 W N 2.673 123.876 121.300 -0.161 0.000 2.355 132 W HA 0.094 4.753 4.660 -0.001 0.000 0.309 132 W C 2.140 178.446 176.519 -0.355 0.000 1.206 132 W CA 3.946 60.986 57.345 -0.508 0.000 1.284 132 W CB -0.495 28.881 29.460 -0.140 0.000 1.145 132 W HN 0.044 nan 8.180 nan 0.000 0.502 133 A N -0.113 122.737 122.820 0.051 0.000 2.206 133 A HA 0.305 4.623 4.320 -0.003 0.000 0.211 133 A C 1.608 179.077 177.584 -0.191 0.000 1.158 133 A CA 1.076 53.071 52.037 -0.070 0.000 0.761 133 A CB -1.197 17.859 19.000 0.093 0.000 0.801 133 A HN 0.896 nan 8.150 nan 0.000 0.473 134 G N -0.635 108.040 108.800 -0.209 0.000 2.225 134 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.264 134 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.264 134 G C -0.107 174.754 174.900 -0.065 0.000 1.060 134 G CA 0.329 45.327 45.100 -0.170 0.000 0.833 134 G HN 0.474 nan 8.290 nan 0.000 0.498 135 I N -0.081 120.476 120.570 -0.022 0.000 2.392 135 I HA 0.499 4.667 4.170 -0.003 0.000 0.295 135 I C 0.148 176.280 176.117 0.026 0.000 0.985 135 I CA -0.937 60.367 61.300 0.006 0.000 1.221 135 I CB 1.511 39.506 38.000 -0.009 0.000 1.366 135 I HN -0.160 nan 8.210 nan 0.000 0.467 136 K N 4.573 125.001 120.400 0.046 0.000 2.221 136 K HA 0.476 4.794 4.320 -0.003 0.000 0.243 136 K C -0.577 176.073 176.600 0.083 0.000 0.968 136 K CA -0.833 55.492 56.287 0.063 0.000 0.846 136 K CB 1.470 34.010 32.500 0.068 0.000 1.141 136 K HN 0.499 nan 8.250 nan 0.000 0.434 155 N N 1.938 120.614 118.700 -0.040 0.000 2.104 155 N HA -0.157 4.581 4.740 -0.003 0.000 0.190 155 N C 1.588 177.087 175.510 -0.018 0.000 1.024 155 N CA 1.710 54.741 53.050 -0.032 0.000 0.853 155 N CB -0.045 38.430 38.487 -0.020 0.000 1.008 155 N HN 0.171 nan 8.380 nan 0.000 0.424 156 K N 0.849 121.244 120.400 -0.008 0.000 2.001 156 K HA -0.090 4.229 4.320 -0.003 0.000 0.208 156 K C 1.956 178.558 176.600 0.004 0.000 1.048 156 K CA 1.037 57.325 56.287 0.001 0.000 0.932 156 K CB -0.429 32.075 32.500 0.006 0.000 0.715 156 K HN 0.140 nan 8.250 nan 0.000 0.437 157 E N 0.393 120.597 120.200 0.006 0.000 2.021 157 E HA -0.213 4.135 4.350 -0.003 0.000 0.200 157 E C 1.867 178.474 176.600 0.011 0.000 1.015 157 E CA 1.618 58.031 56.400 0.022 0.000 0.824 157 E CB -0.531 29.194 29.700 0.042 0.000 0.762 157 E HN 0.145 nan 8.360 nan 0.000 0.454 158 L N 0.893 122.099 121.223 -0.029 0.000 2.013 158 L HA -0.216 4.122 4.340 -0.003 0.000 0.212 158 L C 2.193 179.055 176.870 -0.013 0.000 1.073 158 L CA 2.161 56.975 54.840 -0.043 0.000 0.753 158 L CB -0.462 41.541 42.059 -0.093 0.000 0.890 158 L HN 0.081 nan 8.230 nan 0.000 0.432 159 K N -0.720 119.674 120.400 -0.011 0.000 2.097 159 K HA -0.216 4.102 4.320 -0.003 0.000 0.206 159 K C 2.215 178.819 176.600 0.008 0.000 1.049 159 K CA 1.552 57.839 56.287 -0.001 0.000 0.933 159 K CB -0.133 32.368 32.500 0.001 0.000 0.717 159 K HN 0.338 nan 8.250 nan 0.000 0.442 160 K N 0.976 121.384 120.400 0.012 0.000 1.984 160 K HA -0.137 4.181 4.320 -0.003 0.000 0.209 160 K C 1.964 178.577 176.600 0.022 0.000 1.046 160 K CA 1.582 57.879 56.287 0.017 0.000 0.934 160 K CB -0.174 32.340 32.500 0.022 0.000 0.717 160 K HN 0.035 nan 8.250 nan 0.000 0.438 161 I N 1.451 122.039 120.570 0.030 0.000 2.185 161 I HA -0.341 3.827 4.170 -0.003 0.000 0.246 161 I C 2.384 178.517 176.117 0.027 0.000 1.088 161 I CA 1.419 62.741 61.300 0.038 0.000 1.347 161 I CB -0.306 37.729 38.000 0.058 0.000 1.041 161 I HN 0.248 nan 8.210 nan 0.000 0.415 162 I N 0.638 121.220 120.570 0.020 0.000 2.264 162 I HA -0.238 3.930 4.170 -0.003 0.000 0.248 162 I C 2.664 178.788 176.117 0.012 0.000 1.111 162 I CA 1.634 62.943 61.300 0.015 0.000 1.382 162 I CB -0.868 37.138 38.000 0.010 0.000 1.060 162 I HN 0.309 nan 8.210 nan 0.000 0.418 163 G N 0.089 108.897 108.800 0.012 0.000 2.418 163 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.217 163 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.217 163 G C 1.533 176.439 174.900 0.009 0.000 1.158 163 G CA 0.396 45.502 45.100 0.010 0.000 0.771 163 G HN 0.430 nan 8.290 nan 0.000 0.545 164 Q N -0.121 119.686 119.800 0.012 0.000 2.124 164 Q HA -0.053 4.285 4.340 -0.003 0.000 0.202 164 Q C 2.651 178.655 176.000 0.006 0.000 0.977 164 Q CA 1.660 57.470 55.803 0.011 0.000 0.850 164 Q CB -0.223 28.526 28.738 0.018 0.000 0.901 164 Q HN 0.589 nan 8.270 nan 0.000 0.429 165 V N -2.292 117.626 119.914 0.006 0.000 3.621 165 V HA 0.175 4.294 4.120 -0.003 0.000 0.285 165 V C 1.867 177.957 176.094 -0.008 0.000 1.346 165 V CA 0.246 62.544 62.300 -0.003 0.000 1.104 165 V CB 0.052 31.873 31.823 -0.004 0.000 0.913 165 V HN 0.035 nan 8.190 nan 0.000 0.432 166 R N 3.149 123.646 120.500 -0.003 0.000 2.133 166 R HA -0.216 4.123 4.340 -0.003 0.000 0.247 166 R C 1.956 178.246 176.300 -0.017 0.000 1.151 166 R CA 2.566 58.662 56.100 -0.007 0.000 0.971 166 R CB -0.920 29.379 30.300 -0.002 0.000 0.866 166 R HN 0.857 nan 8.270 nan 0.000 0.447 167 D N -0.965 119.425 120.400 -0.017 0.000 2.194 167 D HA -0.179 4.459 4.640 -0.003 0.000 0.204 167 D C 1.450 177.731 176.300 -0.031 0.000 0.964 167 D CA 0.779 54.765 54.000 -0.024 0.000 0.846 167 D CB -0.348 40.441 40.800 -0.018 0.000 0.962 167 D HN 0.376 nan 8.370 nan 0.000 0.490 168 Q N 0.423 120.207 119.800 -0.027 0.000 2.226 168 Q HA 0.007 4.346 4.340 -0.003 0.000 0.204 168 Q C 0.408 176.383 176.000 -0.041 0.000 0.975 168 Q CA 0.794 56.578 55.803 -0.032 0.000 0.866 168 Q CB 0.140 28.860 28.738 -0.030 0.000 0.915 168 Q HN 0.355 nan 8.270 nan 0.000 0.440 169 A N 0.008 122.804 122.820 -0.041 0.000 2.317 169 A HA 0.270 4.588 4.320 -0.003 0.000 0.327 169 A C 0.117 177.647 177.584 -0.091 0.000 1.178 169 A CA -0.481 51.527 52.037 -0.048 0.000 0.817 169 A CB 1.084 20.071 19.000 -0.020 0.000 1.189 169 A HN 0.045 nan 8.150 nan 0.000 0.489 170 E N 0.796 120.899 120.200 -0.161 0.000 2.106 170 E HA -0.037 4.312 4.350 -0.003 0.000 0.192 170 E C 0.220 176.520 176.600 -0.499 0.000 0.984 170 E CA 1.555 57.739 56.400 -0.361 0.000 0.806 170 E CB -0.024 29.371 29.700 -0.508 0.000 0.750 170 E HN 0.742 nan 8.360 nan 0.000 0.458 171 H N -1.201 117.869 119.070 -0.000 0.000 2.621 171 H HA 0.130 4.684 4.556 -0.002 0.000 0.360 171 H C 0.858 176.188 175.328 0.003 0.000 1.163 171 H CA -0.729 55.321 56.048 0.003 0.000 1.194 171 H CB 1.612 31.377 29.762 0.005 0.000 1.649 171 H HN -0.036 nan 8.280 nan 0.000 0.532 172 L N 1.892 123.194 121.223 0.130 0.000 2.042 172 L HA -0.144 4.195 4.340 -0.003 0.000 0.210 172 L C 2.210 179.123 176.870 0.071 0.000 1.076 172 L CA 1.826 56.709 54.840 0.072 0.000 0.749 172 L CB -0.491 41.601 42.059 0.056 0.000 0.893 172 L HN 0.523 nan 8.230 nan 0.000 0.432 173 K N -1.230 119.224 120.400 0.089 0.000 2.034 173 K HA -0.209 4.109 4.320 -0.003 0.000 0.214 173 K C 1.881 178.521 176.600 0.067 0.000 1.051 173 K CA 2.440 58.767 56.287 0.065 0.000 0.931 173 K CB -0.351 32.177 32.500 0.047 0.000 0.715 173 K HN 0.457 nan 8.250 nan 0.000 0.446 174 T N 0.381 114.987 114.554 0.088 0.000 2.821 174 T HA -0.102 4.246 4.350 -0.003 0.000 0.267 174 T C 1.834 176.554 174.700 0.035 0.000 1.046 174 T CA 1.172 63.310 62.100 0.063 0.000 1.139 174 T CB -0.230 68.686 68.868 0.080 0.000 0.871 174 T HN 0.351 nan 8.240 nan 0.000 0.454 175 A N 1.090 123.930 122.820 0.034 0.000 1.933 175 A HA -0.038 4.280 4.320 -0.003 0.000 0.218 175 A C 2.577 180.174 177.584 0.022 0.000 1.175 175 A CA 1.226 53.273 52.037 0.017 0.000 0.628 175 A CB -1.020 17.989 19.000 0.015 0.000 0.814 175 A HN 0.350 nan 8.150 nan 0.000 0.444 176 V N 0.010 119.942 119.914 0.030 0.000 2.295 176 V HA -0.257 3.862 4.120 -0.003 0.000 0.246 176 V C 2.707 178.826 176.094 0.042 0.000 1.049 176 V CA 2.079 64.397 62.300 0.030 0.000 1.024 176 V CB -0.692 31.149 31.823 0.031 0.000 0.648 176 V HN 0.538 nan 8.190 nan 0.000 0.447 177 Q N -1.065 118.765 119.800 0.050 0.000 2.167 177 Q HA -0.042 4.296 4.340 -0.003 0.000 0.202 177 Q C 2.117 178.157 176.000 0.067 0.000 0.970 177 Q CA 1.434 57.278 55.803 0.067 0.000 0.855 177 Q CB -0.402 28.377 28.738 0.069 0.000 0.911 177 Q HN 0.599 nan 8.270 nan 0.000 0.438 178 M N -0.214 119.400 119.600 0.024 0.000 2.132 178 M HA -0.114 4.364 4.480 -0.003 0.000 0.263 178 M C 2.185 178.518 176.300 0.055 0.000 1.065 178 M CA 1.544 56.835 55.300 -0.015 0.000 1.122 178 M CB -0.315 32.255 32.600 -0.050 0.000 1.365 178 M HN 0.175 nan 8.290 nan 0.000 0.411 179 A N -0.268 122.584 122.820 0.054 0.000 1.902 179 A HA -0.115 4.204 4.320 -0.003 0.000 0.217 179 A C 2.230 179.874 177.584 0.099 0.000 1.181 179 A CA 1.639 53.717 52.037 0.068 0.000 0.623 179 A CB -1.033 17.989 19.000 0.038 0.000 0.818 179 A HN 0.287 nan 8.150 nan 0.000 0.443 180 V N -1.144 118.819 119.914 0.082 0.000 2.287 180 V HA -0.255 3.863 4.120 -0.003 0.000 0.248 180 V C 2.263 178.419 176.094 0.103 0.000 1.053 180 V CA 2.247 64.591 62.300 0.073 0.000 1.027 180 V CB -0.923 30.932 31.823 0.052 0.000 0.646 180 V HN 0.640 nan 8.190 nan 0.000 0.447 181 F N 0.577 120.473 119.950 -0.090 0.000 2.069 181 F HA -0.231 4.294 4.527 -0.003 0.000 0.298 181 F C 2.110 177.729 175.800 -0.300 0.000 1.113 181 F CA 1.912 59.749 58.000 -0.270 0.000 1.214 181 F CB -0.392 38.486 39.000 -0.204 0.000 0.978 181 F HN 0.060 nan 8.300 nan 0.000 0.474 182 I N -0.282 120.464 120.570 0.294 0.000 2.118 182 I HA -0.388 3.781 4.170 -0.003 0.000 0.241 182 I C 2.540 178.722 176.117 0.108 0.000 1.070 182 I CA 2.118 63.544 61.300 0.209 0.000 1.327 182 I CB -0.774 37.328 38.000 0.169 0.000 1.034 182 I HN 0.297 nan 8.210 nan 0.000 0.405 183 H N 0.985 120.072 119.070 0.027 0.000 2.353 183 H HA -0.159 4.395 4.556 -0.003 0.000 0.300 183 H C 2.000 177.336 175.328 0.014 0.000 1.090 183 H CA 2.063 58.120 56.048 0.015 0.000 1.327 183 H CB -0.013 29.748 29.762 -0.001 0.000 1.383 183 H HN 0.214 nan 8.280 nan 0.000 0.508 184 N N -0.318 118.377 118.700 -0.008 0.000 2.309 184 N HA -0.104 4.634 4.740 -0.003 0.000 0.182 184 N C 1.068 176.650 175.510 0.119 0.000 1.018 184 N CA 1.071 54.133 53.050 0.019 0.000 0.876 184 N CB -0.164 38.389 38.487 0.110 0.000 0.972 184 N HN 0.554 nan 8.380 nan 0.000 0.434 185 H N -0.017 118.963 119.070 -0.151 0.000 2.563 185 H HA 0.196 4.751 4.556 -0.003 0.000 0.264 185 H C 0.334 175.605 175.328 -0.096 0.000 0.957 185 H CA 0.049 56.003 56.048 -0.158 0.000 1.173 185 H CB -0.022 29.581 29.762 -0.265 0.000 1.420 185 H HN 0.076 nan 8.280 nan 0.000 0.551 186 K N 1.960 122.372 120.400 0.021 0.000 2.419 186 K HA 0.026 4.345 4.320 -0.003 0.000 0.282 186 K C -0.060 176.522 176.600 -0.029 0.000 1.056 186 K CA -0.026 56.255 56.287 -0.010 0.000 1.035 186 K CB 0.365 32.836 32.500 -0.047 0.000 0.921 186 K HN 0.129 nan 8.250 nan 0.000 0.472 187 R N 3.121 123.609 120.500 -0.020 0.000 2.441 187 R HA 0.013 4.352 4.340 -0.003 0.000 0.284 187 R C 0.934 177.225 176.300 -0.015 0.000 1.070 187 R CA -0.159 55.924 56.100 -0.029 0.000 1.047 187 R CB 0.679 30.943 30.300 -0.061 0.000 1.016 187 R HN 0.498 nan 8.270 nan 0.000 0.477 188 K N 1.360 121.764 120.400 0.007 0.000 2.520 188 K HA -0.084 4.235 4.320 -0.003 0.000 0.197 188 K C 0.166 176.772 176.600 0.010 0.000 1.043 188 K CA 1.040 57.338 56.287 0.018 0.000 0.944 188 K CB -0.111 32.420 32.500 0.052 0.000 0.770 188 K HN 0.868 nan 8.250 nan 0.000 0.480 189 G N -1.552 107.244 108.800 -0.006 0.000 2.705 189 G HA2 0.250 4.208 3.960 -0.003 0.000 0.686 189 G HA3 0.250 4.208 3.960 -0.003 0.000 0.686 189 G C 0.119 175.014 174.900 -0.008 0.000 1.285 189 G CA -0.583 44.511 45.100 -0.011 0.000 0.800 189 G HN 0.843 nan 8.290 nan 0.000 0.611 190 G N -0.304 108.487 108.800 -0.015 0.000 2.655 190 G HA2 0.287 4.245 3.960 -0.003 0.000 0.680 190 G HA3 0.287 4.245 3.960 -0.003 0.000 0.680 190 G C -0.026 174.858 174.900 -0.027 0.000 1.302 190 G CA -0.300 44.794 45.100 -0.010 0.000 0.872 190 G HN 1.865 nan 8.290 nan 0.000 0.540 191 I N 2.302 122.863 120.570 -0.015 0.000 2.769 191 I HA 0.288 4.456 4.170 -0.003 0.000 0.285 191 I C 1.910 178.002 176.117 -0.042 0.000 1.173 191 I CA 2.307 63.593 61.300 -0.024 0.000 1.389 191 I CB -0.802 37.197 38.000 -0.003 0.000 1.404 191 I HN 2.263 nan 8.210 nan 0.000 0.544 192 G N 5.168 113.896 108.800 -0.119 0.000 3.922 192 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.208 192 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.208 192 G C 0.712 175.312 174.900 -0.500 0.000 1.491 192 G CA 0.242 45.175 45.100 -0.279 0.000 1.017 192 G HN 1.509 nan 8.290 nan 0.000 0.603 193 G N 0.472 109.077 108.800 -0.324 0.000 2.511 193 G HA2 0.116 4.074 3.960 -0.003 0.000 0.175 193 G HA3 0.116 4.074 3.960 -0.003 0.000 0.175 193 G C -0.194 174.459 174.900 -0.412 0.000 0.233 193 G CA 0.800 45.759 45.100 -0.234 0.000 1.033 193 G HN 1.464 nan 8.290 nan 0.000 0.464 194 Y N 1.560 121.846 120.300 -0.024 0.000 2.420 194 Y HA 0.671 5.219 4.550 -0.003 0.000 0.334 194 Y C 1.041 176.921 175.900 -0.034 0.000 1.094 194 Y CA -0.503 57.579 58.100 -0.029 0.000 1.126 194 Y CB 1.883 40.327 38.460 -0.026 0.000 1.217 194 Y HN 0.805 nan 8.280 nan 0.000 0.462 195 S N 0.305 116.056 115.700 0.085 0.000 2.713 195 S HA 0.646 5.114 4.470 -0.003 0.000 0.283 195 S C 1.109 175.736 174.600 0.044 0.000 1.161 195 S CA -0.348 57.868 58.200 0.028 0.000 0.999 195 S CB 1.454 64.654 63.200 0.000 0.000 1.039 195 S HN 0.852 nan 8.310 nan 0.000 0.548 196 A N 1.003 123.824 122.820 0.001 0.000 1.940 196 A HA 0.116 4.434 4.320 -0.003 0.000 0.219 196 A C 2.128 179.788 177.584 0.127 0.000 1.176 196 A CA 1.774 53.840 52.037 0.049 0.000 0.631 196 A CB -1.798 17.212 19.000 0.016 0.000 0.814 196 A HN 1.129 nan 8.150 nan 0.000 0.446 197 G N -0.736 108.161 108.800 0.162 0.000 2.422 197 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.218 197 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.218 197 G C 1.455 176.404 174.900 0.082 0.000 1.146 197 G CA 1.023 46.246 45.100 0.205 0.000 0.769 197 G HN 0.643 nan 8.290 nan 0.000 0.547 198 E N -0.201 120.036 120.200 0.061 0.000 2.072 198 E HA 0.018 4.366 4.350 -0.003 0.000 0.190 198 E C 2.752 179.378 176.600 0.044 0.000 0.982 198 E CA 0.205 56.643 56.400 0.063 0.000 0.803 198 E CB -0.040 29.730 29.700 0.117 0.000 0.755 198 E HN 0.242 nan 8.360 nan 0.000 0.453 199 R N 0.489 121.012 120.500 0.038 0.000 2.091 199 R HA -0.129 4.209 4.340 -0.003 0.000 0.238 199 R C 2.509 178.779 176.300 -0.051 0.000 1.136 199 R CA 1.123 57.217 56.100 -0.009 0.000 0.959 199 R CB -0.379 29.922 30.300 0.002 0.000 0.856 199 R HN 0.264 nan 8.270 nan 0.000 0.437 200 I N 0.398 120.901 120.570 -0.111 0.000 2.252 200 I HA -0.244 3.924 4.170 -0.003 0.000 0.245 200 I C 1.993 177.977 176.117 -0.221 0.000 1.102 200 I CA 1.176 62.286 61.300 -0.317 0.000 1.385 200 I CB 0.036 37.558 38.000 -0.797 0.000 1.064 200 I HN -0.057 nan 8.210 nan 0.000 0.414 201 V N 1.041 120.900 119.914 -0.092 0.000 2.407 201 V HA -0.320 3.799 4.120 -0.003 0.000 0.248 201 V C 2.113 178.214 176.094 0.011 0.000 1.055 201 V CA 2.447 64.764 62.300 0.029 0.000 1.049 201 V CB -0.695 31.167 31.823 0.065 0.000 0.662 201 V HN 0.544 nan 8.190 nan 0.000 0.455 202 D N -0.253 120.141 120.400 -0.011 0.000 2.097 202 D HA -0.141 4.498 4.640 -0.003 0.000 0.197 202 D C 1.968 178.255 176.300 -0.022 0.000 0.984 202 D CA 1.362 55.350 54.000 -0.018 0.000 0.826 202 D CB -0.133 40.641 40.800 -0.044 0.000 0.973 202 D HN 0.414 nan 8.370 nan 0.000 0.460 203 I N 0.379 120.932 120.570 -0.029 0.000 2.226 203 I HA -0.236 3.932 4.170 -0.003 0.000 0.245 203 I C 1.973 178.096 176.117 0.010 0.000 1.100 203 I CA 0.545 61.839 61.300 -0.010 0.000 1.374 203 I CB -0.103 37.909 38.000 0.019 0.000 1.057 203 I HN 0.168 nan 8.210 nan 0.000 0.413 204 I N 0.641 121.217 120.570 0.010 0.000 2.252 204 I HA -0.209 3.959 4.170 -0.003 0.000 0.245 204 I C 2.781 178.926 176.117 0.047 0.000 1.102 204 I CA 1.514 62.846 61.300 0.053 0.000 1.385 204 I CB -1.774 36.296 38.000 0.116 0.000 1.064 204 I HN 0.172 nan 8.210 nan 0.000 0.414 205 A N 0.982 123.823 122.820 0.035 0.000 1.841 205 A HA -0.224 4.094 4.320 -0.003 0.000 0.216 205 A C 2.436 180.027 177.584 0.012 0.000 1.199 205 A CA 2.782 54.832 52.037 0.023 0.000 0.621 205 A CB -1.328 17.681 19.000 0.016 0.000 0.835 205 A HN 0.402 nan 8.150 nan 0.000 0.445 206 T N 0.011 114.568 114.554 0.004 0.000 2.721 206 T HA -0.144 4.205 4.350 -0.003 0.000 0.268 206 T C 0.965 175.667 174.700 0.003 0.000 1.038 206 T CA 1.621 63.720 62.100 -0.002 0.000 1.145 206 T CB -0.539 68.321 68.868 -0.013 0.000 0.858 206 T HN 0.694 nan 8.240 nan 0.000 0.459 207 D N 0.000 120.407 120.400 0.012 0.000 6.856 207 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 207 D CA 0.000 54.010 54.000 0.017 0.000 0.868 207 D CB 0.000 40.819 40.800 0.031 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683