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 1pz8_1_A DATA FIRST_RESID 13 DATA SEQUENCE EAIAFDGRTY MEYHNAVXXX XXXXXXXAEK ALQSNHFELS IKTEATQGLI DATA SEQUENCE LWSGKGLERS DYIALAIVDG FVQMMYDLGS KPVVLRSTVP INTNHWTHIK DATA SEQUENCE AYRVQREGSL QVGNEAPITG SSPLGATQLD TDGALWLGGM ERLSVAHKLP DATA SEQUENCE KAYSTGFIGc IRDVIVDRQE LHLVEDALNN PTILHc 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.659 176.600 0.098 0.000 1.382 13 E CA 0.000 56.460 56.400 0.099 0.000 0.976 13 E CB 0.000 29.764 29.700 0.106 0.000 0.812 14 A N 5.224 128.130 122.820 0.143 0.000 2.301 14 A HA 0.630 4.952 4.320 0.003 0.000 0.298 14 A C -0.236 177.452 177.584 0.173 0.000 1.185 14 A CA -0.498 51.660 52.037 0.202 0.000 0.830 14 A CB 0.416 19.602 19.000 0.310 0.000 1.112 14 A HN 0.477 nan 8.150 nan 0.000 0.508 15 I N 1.467 122.146 120.570 0.181 0.000 2.437 15 I HA 0.541 4.713 4.170 0.003 0.000 0.298 15 I C 0.704 176.908 176.117 0.145 0.000 0.984 15 I CA -0.416 60.903 61.300 0.032 0.000 1.214 15 I CB 1.235 39.210 38.000 -0.042 0.000 1.365 15 I HN 0.701 nan 8.210 nan 0.000 0.469 16 A N 6.089 128.890 122.820 -0.031 0.000 2.312 16 A HA 0.818 5.140 4.320 0.003 0.000 0.326 16 A C -1.153 176.321 177.584 -0.184 0.000 1.172 16 A CA -0.324 51.744 52.037 0.051 0.000 0.821 16 A CB 0.549 19.580 19.000 0.051 0.000 1.166 16 A HN 0.492 nan 8.150 nan 0.000 0.493 17 F N 0.957 120.969 119.950 0.103 0.000 2.529 17 F HA 0.344 4.873 4.527 0.003 0.000 0.320 17 F C 0.333 176.131 175.800 -0.004 0.000 1.118 17 F CA -0.601 57.461 58.000 0.103 0.000 0.915 17 F CB 2.443 41.594 39.000 0.251 0.000 1.161 17 F HN 0.670 nan 8.300 nan 0.000 0.445 18 D N 0.242 120.724 120.400 0.136 0.000 2.402 18 D HA 0.272 4.914 4.640 0.003 0.000 0.216 18 D C 1.427 177.754 176.300 0.044 0.000 1.128 18 D CA 0.339 54.370 54.000 0.051 0.000 0.833 18 D CB 0.641 41.459 40.800 0.029 0.000 0.971 18 D HN 0.773 nan 8.370 nan 0.000 0.503 19 G N 1.001 109.856 108.800 0.092 0.000 2.213 19 G HA2 -0.294 3.668 3.960 0.003 0.000 0.226 19 G HA3 -0.294 3.668 3.960 0.003 0.000 0.226 19 G C 1.038 175.987 174.900 0.082 0.000 0.992 19 G CA -0.046 45.090 45.100 0.060 0.000 0.632 19 G HN 0.414 nan 8.290 nan 0.000 0.511 20 R N -0.035 120.536 120.500 0.118 0.000 2.566 20 R HA 0.250 4.592 4.340 0.003 0.000 0.388 20 R C -0.284 176.155 176.300 0.231 0.000 0.989 20 R CA 0.165 56.341 56.100 0.127 0.000 1.164 20 R CB 0.963 31.313 30.300 0.083 0.000 1.459 20 R HN 0.231 nan 8.270 nan 0.000 0.553 21 T N 2.100 116.826 114.554 0.286 0.000 2.743 21 T HA 0.311 4.663 4.350 0.003 0.000 0.292 21 T C -1.126 173.901 174.700 0.544 0.000 0.972 21 T CA -0.264 62.025 62.100 0.315 0.000 0.967 21 T CB 0.441 69.394 68.868 0.142 0.000 0.926 21 T HN 0.164 nan 8.240 nan 0.000 0.459 22 Y N 1.604 122.049 120.300 0.243 0.000 2.386 22 Y HA 0.783 5.335 4.550 0.003 0.000 0.334 22 Y C -1.244 174.812 175.900 0.261 0.000 1.002 22 Y CA -1.994 56.293 58.100 0.311 0.000 1.068 22 Y CB 0.748 39.359 38.460 0.252 0.000 1.203 22 Y HN 0.417 nan 8.280 nan 0.000 0.443 23 M N 3.729 123.477 119.600 0.247 0.000 2.404 23 M HA 0.393 4.875 4.480 0.003 0.000 0.338 23 M C -0.566 175.651 176.300 -0.137 0.000 1.150 23 M CA -0.460 54.812 55.300 -0.046 0.000 1.016 23 M CB 2.059 34.668 32.600 0.016 0.000 1.672 23 M HN 0.818 nan 8.290 nan 0.000 0.448 24 E N 1.969 121.892 120.200 -0.463 0.000 2.166 24 E HA 0.468 4.820 4.350 0.003 0.000 0.275 24 E C -1.893 174.260 176.600 -0.745 0.000 0.941 24 E CA -0.391 55.656 56.400 -0.588 0.000 0.784 24 E CB 1.102 30.552 29.700 -0.417 0.000 1.115 24 E HN 0.559 nan 8.360 nan 0.000 0.399 25 Y N 1.391 121.510 120.300 -0.302 0.000 2.581 25 Y HA 0.352 4.904 4.550 0.003 0.000 0.345 25 Y C -0.182 175.631 175.900 -0.146 0.000 1.036 25 Y CA -1.018 56.992 58.100 -0.150 0.000 1.042 25 Y CB 1.656 40.068 38.460 -0.080 0.000 1.289 25 Y HN 0.518 nan 8.280 nan 0.000 0.471 26 H N 1.179 120.264 119.070 0.024 0.000 2.572 26 H HA 0.387 4.945 4.556 0.003 0.000 0.359 26 H C -1.136 174.200 175.328 0.014 0.000 1.134 26 H CA -1.036 55.002 56.048 -0.016 0.000 1.187 26 H CB 1.498 31.240 29.762 -0.034 0.000 1.597 26 H HN 0.838 nan 8.280 nan 0.000 0.524 27 N N 1.581 119.995 118.700 -0.477 0.000 2.359 27 N HA 0.094 4.836 4.740 0.003 0.000 0.261 27 N C 0.180 175.717 175.510 0.045 0.000 1.267 27 N CA 0.747 53.675 53.050 -0.203 0.000 0.864 27 N CB 0.755 39.081 38.487 -0.267 0.000 1.063 27 N HN 0.646 nan 8.380 nan 0.000 0.474 28 A N 2.708 125.543 122.820 0.024 0.000 2.398 28 A HA 0.291 4.613 4.320 0.003 0.000 0.264 28 A C 0.503 178.103 177.584 0.027 0.000 1.564 28 A CA -0.518 51.540 52.037 0.035 0.000 0.828 28 A CB -0.288 18.698 19.000 -0.023 0.000 1.444 28 A HN 0.441 nan 8.150 nan 0.000 0.565 41 E N 0.927 121.163 120.200 0.059 0.000 2.145 41 E HA 0.552 4.904 4.350 0.003 0.000 0.262 41 E C -0.981 175.648 176.600 0.048 0.000 0.883 41 E CA -0.433 56.002 56.400 0.059 0.000 0.748 41 E CB 0.725 30.457 29.700 0.052 0.000 1.140 41 E HN 0.381 nan 8.360 nan 0.000 0.417 42 K N 2.355 122.784 120.400 0.049 0.000 2.138 42 K HA 0.652 4.974 4.320 0.003 0.000 0.263 42 K C -0.757 175.860 176.600 0.028 0.000 0.965 42 K CA -0.937 55.371 56.287 0.034 0.000 0.868 42 K CB 1.905 34.422 32.500 0.027 0.000 1.083 42 K HN 0.467 nan 8.250 nan 0.000 0.443 43 A N 4.375 127.206 122.820 0.019 0.000 2.412 43 A HA 0.445 4.767 4.320 0.003 0.000 0.334 43 A C -0.350 177.236 177.584 0.004 0.000 1.419 43 A CA -0.694 51.351 52.037 0.013 0.000 0.930 43 A CB -0.248 18.760 19.000 0.012 0.000 1.149 43 A HN 0.613 nan 8.150 nan 0.000 0.515 44 L N 2.345 123.568 121.223 0.001 0.000 2.265 44 L HA 0.272 4.614 4.340 0.003 0.000 0.288 44 L C 0.911 177.771 176.870 -0.017 0.000 1.058 44 L CA -0.620 54.213 54.840 -0.010 0.000 0.809 44 L CB 1.342 43.393 42.059 -0.013 0.000 1.179 44 L HN 0.674 nan 8.230 nan 0.000 0.429 45 Q N 1.312 121.103 119.800 -0.016 0.000 2.398 45 Q HA 0.080 4.422 4.340 0.003 0.000 0.204 45 Q C 0.429 176.418 176.000 -0.020 0.000 0.932 45 Q CA 0.246 56.040 55.803 -0.015 0.000 0.916 45 Q CB 0.663 29.396 28.738 -0.007 0.000 1.024 45 Q HN 0.792 nan 8.270 nan 0.000 0.504 46 S N -0.140 115.550 115.700 -0.017 0.000 2.607 46 S HA 0.653 5.125 4.470 0.003 0.000 0.273 46 S C -0.815 173.773 174.600 -0.020 0.000 1.148 46 S CA -0.948 57.253 58.200 0.002 0.000 0.833 46 S CB 2.203 65.455 63.200 0.086 0.000 1.130 46 S HN 0.015 nan 8.310 nan 0.000 0.470 47 N N 0.417 119.091 118.700 -0.042 0.000 2.324 47 N HA 0.424 5.166 4.740 0.003 0.000 0.285 47 N C -2.155 173.186 175.510 -0.281 0.000 1.076 47 N CA -0.362 52.573 53.050 -0.191 0.000 0.864 47 N CB 1.868 40.263 38.487 -0.152 0.000 1.632 47 N HN 0.754 nan 8.380 nan 0.000 0.478 48 H N 0.738 119.420 119.070 -0.646 0.000 2.840 48 H HA 0.499 5.057 4.556 0.003 0.000 0.340 48 H C -1.231 173.695 175.328 -0.670 0.000 1.004 48 H CA -0.136 55.650 56.048 -0.436 0.000 1.288 48 H CB 0.795 30.404 29.762 -0.255 0.000 1.607 48 H HN 0.340 nan 8.280 nan 0.000 0.522 49 F N 1.278 121.272 119.950 0.073 0.000 2.547 49 F HA 0.451 4.980 4.527 0.003 0.000 0.316 49 F C 0.042 175.857 175.800 0.024 0.000 1.121 49 F CA -0.634 57.386 58.000 0.033 0.000 0.911 49 F CB 2.007 41.004 39.000 -0.005 0.000 1.179 49 F HN 0.360 nan 8.300 nan 0.000 0.443 50 E N 4.385 124.709 120.200 0.207 0.000 2.314 50 E HA 0.854 5.206 4.350 0.003 0.000 0.272 50 E C -1.328 175.342 176.600 0.117 0.000 0.884 50 E CA -0.955 55.525 56.400 0.132 0.000 0.753 50 E CB 3.308 33.126 29.700 0.197 0.000 1.213 50 E HN 0.672 nan 8.360 nan 0.000 0.432 51 L N -1.922 119.332 121.223 0.052 0.000 3.002 51 L HA 0.593 4.935 4.340 0.003 0.000 0.267 51 L C -1.424 175.516 176.870 0.116 0.000 0.997 51 L CA -0.941 53.957 54.840 0.097 0.000 0.961 51 L CB 1.831 43.919 42.059 0.047 0.000 1.502 51 L HN 0.353 nan 8.230 nan 0.000 0.408 52 S N 1.419 117.243 115.700 0.206 0.000 2.532 52 S HA 0.910 5.383 4.470 0.003 0.000 0.301 52 S C -0.560 174.267 174.600 0.379 0.000 1.083 52 S CA -0.574 57.808 58.200 0.304 0.000 1.025 52 S CB 1.717 65.110 63.200 0.322 0.000 1.056 52 S HN 0.758 nan 8.310 nan 0.000 0.494 53 I N -0.568 120.217 120.570 0.357 0.000 2.969 53 I HA 0.749 4.921 4.170 0.003 0.000 0.307 53 I C -1.251 174.908 176.117 0.070 0.000 1.149 53 I CA -0.979 60.471 61.300 0.249 0.000 1.008 53 I CB 2.273 40.304 38.000 0.052 0.000 1.232 53 I HN 0.486 nan 8.210 nan 0.000 0.435 54 K N 2.433 122.693 120.400 -0.233 0.000 2.541 54 K HA 0.670 4.992 4.320 0.003 0.000 0.250 54 K C -1.316 175.156 176.600 -0.212 0.000 0.950 54 K CA -0.188 55.810 56.287 -0.480 0.000 0.805 54 K CB 2.101 33.772 32.500 -1.381 0.000 1.166 54 K HN 0.956 nan 8.250 nan 0.000 0.430 55 T N 1.642 116.110 114.554 -0.143 0.000 2.749 55 T HA 0.259 4.611 4.350 0.003 0.000 0.310 55 T C -0.850 173.768 174.700 -0.138 0.000 1.496 55 T CA -0.438 61.580 62.100 -0.137 0.000 1.006 55 T CB 1.545 70.393 68.868 -0.033 0.000 1.457 55 T HN 0.692 nan 8.240 nan 0.000 0.497 56 E N 0.213 120.321 120.200 -0.153 0.000 2.601 56 E HA 0.424 4.776 4.350 0.003 0.000 0.219 56 E C 0.397 176.923 176.600 -0.125 0.000 0.964 56 E CA -0.332 55.988 56.400 -0.133 0.000 1.050 56 E CB 1.013 30.640 29.700 -0.122 0.000 1.068 56 E HN 0.698 nan 8.360 nan 0.000 0.496 57 A N 1.294 124.031 122.820 -0.138 0.000 2.462 57 A HA 0.166 4.488 4.320 0.003 0.000 0.243 57 A C 1.290 178.825 177.584 -0.081 0.000 1.076 57 A CA 0.224 52.191 52.037 -0.117 0.000 0.773 57 A CB 0.208 19.116 19.000 -0.153 0.000 1.010 57 A HN 0.203 nan 8.150 nan 0.000 0.493 58 T N -0.780 113.734 114.554 -0.066 0.000 3.037 58 T HA 0.192 4.544 4.350 0.003 0.000 0.252 58 T C 0.440 175.125 174.700 -0.026 0.000 1.073 58 T CA 0.297 62.366 62.100 -0.051 0.000 1.091 58 T CB 0.131 68.975 68.868 -0.039 0.000 0.935 58 T HN 0.616 nan 8.240 nan 0.000 0.488 59 Q N 0.588 120.370 119.800 -0.029 0.000 2.372 59 Q HA 0.694 5.036 4.340 0.003 0.000 0.273 59 Q C -0.527 175.458 176.000 -0.024 0.000 1.078 59 Q CA -0.620 55.167 55.803 -0.027 0.000 0.806 59 Q CB 2.334 31.058 28.738 -0.023 0.000 1.332 59 Q HN 0.539 nan 8.270 nan 0.000 0.435 60 G N 0.908 109.687 108.800 -0.036 0.000 2.351 60 G HA2 0.224 4.186 3.960 0.003 0.000 0.296 60 G HA3 0.224 4.186 3.960 0.003 0.000 0.296 60 G C -2.133 172.736 174.900 -0.053 0.000 1.685 60 G CA -0.909 44.198 45.100 0.011 0.000 0.936 60 G HN 0.353 nan 8.290 nan 0.000 0.714 61 L N 3.055 124.241 121.223 -0.061 0.000 2.278 61 L HA 0.605 4.947 4.340 0.003 0.000 0.287 61 L C 0.979 177.785 176.870 -0.106 0.000 1.072 61 L CA -0.316 54.458 54.840 -0.109 0.000 0.819 61 L CB 0.260 42.294 42.059 -0.042 0.000 1.176 61 L HN 0.564 nan 8.230 nan 0.000 0.435 62 I N 4.510 124.950 120.570 -0.216 0.000 2.364 62 I HA 0.069 4.241 4.170 0.003 0.000 0.241 62 I C 0.332 176.318 176.117 -0.219 0.000 1.082 62 I CA 0.502 61.565 61.300 -0.395 0.000 1.401 62 I CB 0.081 37.815 38.000 -0.444 0.000 1.126 62 I HN 0.509 nan 8.210 nan 0.000 0.429 63 L N 0.013 121.168 121.223 -0.113 0.000 2.455 63 L HA 0.404 4.746 4.340 0.003 0.000 0.264 63 L C -2.246 174.693 176.870 0.115 0.000 0.968 63 L CA -0.600 54.221 54.840 -0.032 0.000 0.827 63 L CB 2.809 44.736 42.059 -0.221 0.000 1.317 63 L HN 0.171 nan 8.230 nan 0.000 0.407 64 W N 4.677 126.020 121.300 0.071 0.000 2.756 64 W HA 0.491 5.153 4.660 0.003 0.000 0.333 64 W C -1.729 174.946 176.519 0.261 0.000 1.025 64 W CA -0.562 56.874 57.345 0.151 0.000 1.246 64 W CB 2.140 31.700 29.460 0.166 0.000 1.358 64 W HN 0.573 nan 8.180 nan 0.000 0.444 65 S N 4.036 119.813 115.700 0.127 0.000 2.474 65 S HA 0.864 5.336 4.470 0.003 0.000 0.321 65 S C -0.149 174.612 174.600 0.268 0.000 1.080 65 S CA 0.398 58.761 58.200 0.271 0.000 1.106 65 S CB 0.700 64.042 63.200 0.235 0.000 0.984 65 S HN 0.947 nan 8.310 nan 0.000 0.464 66 G N 3.278 112.381 108.800 0.506 0.000 2.336 66 G HA2 0.129 4.090 3.960 0.003 0.000 0.300 66 G HA3 0.129 4.090 3.960 0.003 0.000 0.300 66 G C -0.192 175.082 174.900 0.624 0.000 1.375 66 G CA -0.441 44.954 45.100 0.492 0.000 0.885 66 G HN 0.585 nan 8.290 nan 0.000 0.599 67 K N -0.583 120.088 120.400 0.452 0.000 2.283 67 K HA 0.228 4.550 4.320 0.003 0.000 0.202 67 K C 1.822 178.640 176.600 0.362 0.000 1.048 67 K CA 1.980 58.511 56.287 0.406 0.000 0.948 67 K CB -0.376 32.283 32.500 0.265 0.000 0.742 67 K HN 2.112 nan 8.250 nan 0.000 0.458 68 G N 0.082 109.066 108.800 0.307 0.000 2.176 68 G HA2 -0.237 3.725 3.960 0.003 0.000 0.253 68 G HA3 -0.237 3.725 3.960 0.003 0.000 0.253 68 G C 0.002 174.869 174.900 -0.055 0.000 0.979 68 G CA 0.393 45.472 45.100 -0.034 0.000 0.641 68 G HN 0.193 nan 8.290 nan 0.000 0.530 69 L N -0.110 121.157 121.223 0.074 0.000 2.431 69 L HA 0.431 4.773 4.340 0.003 0.000 0.260 69 L C 1.857 178.768 176.870 0.068 0.000 1.098 69 L CA -0.775 54.093 54.840 0.046 0.000 0.800 69 L CB 0.385 42.488 42.059 0.073 0.000 1.210 69 L HN 0.071 nan 8.230 nan 0.000 0.465 70 E N 0.678 120.901 120.200 0.039 0.000 2.085 70 E HA -0.249 4.103 4.350 0.003 0.000 0.194 70 E C 1.900 178.553 176.600 0.089 0.000 0.994 70 E CA 1.849 58.279 56.400 0.050 0.000 0.801 70 E CB 0.042 29.759 29.700 0.028 0.000 0.743 70 E HN 0.511 nan 8.360 nan 0.000 0.453 71 R N 0.460 121.011 120.500 0.086 0.000 2.275 71 R HA 0.099 4.441 4.340 0.003 0.000 0.199 71 R C 0.702 177.074 176.300 0.119 0.000 0.989 71 R CA 0.185 56.339 56.100 0.090 0.000 1.016 71 R CB 0.152 30.494 30.300 0.069 0.000 0.918 71 R HN -0.182 nan 8.270 nan 0.000 0.473 72 S N 1.590 117.387 115.700 0.162 0.000 2.576 72 S HA 0.080 4.552 4.470 0.003 0.000 0.276 72 S C -0.442 174.299 174.600 0.234 0.000 1.339 72 S CA -0.622 57.696 58.200 0.197 0.000 1.039 72 S CB 0.873 64.223 63.200 0.250 0.000 0.902 72 S HN 0.188 nan 8.310 nan 0.000 0.516 73 D N 0.953 121.444 120.400 0.151 0.000 2.371 73 D HA 0.456 5.098 4.640 0.003 0.000 0.242 73 D C -0.118 176.266 176.300 0.140 0.000 1.218 73 D CA 0.288 54.316 54.000 0.047 0.000 0.945 73 D CB 0.375 41.174 40.800 -0.002 0.000 1.137 73 D HN 0.626 nan 8.370 nan 0.000 0.464 74 Y N -1.832 118.462 120.300 -0.010 0.000 2.750 74 Y HA 0.664 5.215 4.550 0.003 0.000 0.335 74 Y C -1.720 174.049 175.900 -0.217 0.000 1.252 74 Y CA -1.374 56.613 58.100 -0.188 0.000 1.064 74 Y CB 1.192 39.377 38.460 -0.459 0.000 1.321 74 Y HN 0.302 nan 8.280 nan 0.000 0.451 75 I N 1.390 121.910 120.570 -0.083 0.000 2.710 75 I HA 0.856 5.029 4.170 0.003 0.000 0.290 75 I C -1.742 174.248 176.117 -0.212 0.000 1.318 75 I CA -0.598 60.688 61.300 -0.024 0.000 1.045 75 I CB 1.622 39.633 38.000 0.018 0.000 1.307 75 I HN 1.215 nan 8.210 nan 0.000 0.424 76 A N 7.191 129.929 122.820 -0.136 0.000 2.594 76 A HA 0.892 5.214 4.320 0.003 0.000 0.291 76 A C -2.124 175.426 177.584 -0.056 0.000 1.105 76 A CA -0.638 51.301 52.037 -0.162 0.000 0.694 76 A CB 1.912 20.828 19.000 -0.141 0.000 1.291 76 A HN 0.634 nan 8.150 nan 0.000 0.410 77 L N 0.331 121.497 121.223 -0.094 0.000 2.385 77 L HA 0.818 5.160 4.340 0.003 0.000 0.273 77 L C 0.052 176.842 176.870 -0.134 0.000 0.990 77 L CA -0.452 54.323 54.840 -0.108 0.000 0.821 77 L CB 1.948 43.894 42.059 -0.188 0.000 1.279 77 L HN 1.063 nan 8.230 nan 0.000 0.412 78 A N 3.538 126.268 122.820 -0.150 0.000 2.609 78 A HA 0.746 5.068 4.320 0.003 0.000 0.291 78 A C -1.242 176.247 177.584 -0.158 0.000 1.096 78 A CA -0.508 51.375 52.037 -0.256 0.000 0.684 78 A CB 1.485 20.104 19.000 -0.635 0.000 1.282 78 A HN 0.609 nan 8.150 nan 0.000 0.412 79 I N 1.783 122.273 120.570 -0.133 0.000 2.307 79 I HA 0.330 4.502 4.170 0.003 0.000 0.287 79 I C -0.853 175.234 176.117 -0.050 0.000 1.054 79 I CA -0.501 60.770 61.300 -0.048 0.000 1.218 79 I CB 1.139 39.139 38.000 -0.000 0.000 1.398 79 I HN 0.260 nan 8.210 nan 0.000 0.475 80 V N 5.572 125.487 119.914 0.002 0.000 2.334 80 V HA 0.220 4.342 4.120 0.003 0.000 0.281 80 V C -0.153 176.002 176.094 0.102 0.000 1.016 80 V CA -0.566 61.757 62.300 0.037 0.000 0.832 80 V CB 1.039 32.905 31.823 0.071 0.000 0.999 80 V HN 0.750 nan 8.190 nan 0.000 0.439 81 D N 4.644 125.093 120.400 0.082 0.000 2.697 81 D HA -0.187 4.455 4.640 0.003 0.000 0.238 81 D C 1.314 177.733 176.300 0.198 0.000 1.152 81 D CA 1.686 55.755 54.000 0.116 0.000 0.666 81 D CB -1.140 39.732 40.800 0.121 0.000 1.037 81 D HN 1.350 nan 8.370 nan 0.000 0.423 82 G N -1.559 107.287 108.800 0.076 0.000 2.225 82 G HA2 -0.313 3.649 3.960 0.003 0.000 0.254 82 G HA3 -0.313 3.649 3.960 0.003 0.000 0.254 82 G C 0.132 174.805 174.900 -0.378 0.000 0.988 82 G CA 0.326 45.359 45.100 -0.112 0.000 0.625 82 G HN 0.417 nan 8.290 nan 0.000 0.527 83 F N -0.220 119.725 119.950 -0.009 0.000 2.576 83 F HA 0.674 5.203 4.527 0.003 0.000 0.313 83 F C 0.481 176.273 175.800 -0.014 0.000 1.078 83 F CA -1.224 56.771 58.000 -0.007 0.000 0.921 83 F CB 1.953 40.952 39.000 -0.002 0.000 1.232 83 F HN 0.010 nan 8.300 nan 0.000 0.459 84 V N 2.579 122.579 119.914 0.144 0.000 2.637 84 V HA 0.308 4.430 4.120 0.003 0.000 0.296 84 V C -0.252 175.889 176.094 0.079 0.000 1.046 84 V CA -0.215 62.124 62.300 0.065 0.000 1.066 84 V CB 0.944 32.783 31.823 0.027 0.000 0.968 84 V HN 0.821 nan 8.190 nan 0.000 0.483 85 Q N 4.545 124.373 119.800 0.046 0.000 2.416 85 Q HA 0.745 5.087 4.340 0.003 0.000 0.281 85 Q C -1.063 174.973 176.000 0.060 0.000 1.067 85 Q CA -0.911 54.928 55.803 0.060 0.000 0.809 85 Q CB 2.532 31.318 28.738 0.080 0.000 1.418 85 Q HN 0.693 nan 8.270 nan 0.000 0.411 86 M N 3.456 123.097 119.600 0.068 0.000 2.336 86 M HA 0.589 5.071 4.480 0.003 0.000 0.342 86 M C -1.711 174.660 176.300 0.119 0.000 1.128 86 M CA -0.674 54.682 55.300 0.093 0.000 1.016 86 M CB 1.851 34.508 32.600 0.095 0.000 1.665 86 M HN 0.947 nan 8.290 nan 0.000 0.445 87 M N 5.794 125.488 119.600 0.156 0.000 2.457 87 M HA 0.609 5.091 4.480 0.003 0.000 0.300 87 M C -2.201 174.205 176.300 0.176 0.000 1.141 87 M CA -0.559 54.801 55.300 0.101 0.000 0.901 87 M CB 2.096 34.779 32.600 0.139 0.000 1.687 87 M HN 0.752 nan 8.290 nan 0.000 0.449 88 Y N 0.353 120.617 120.300 -0.061 0.000 2.521 88 Y HA 0.712 5.264 4.550 0.003 0.000 0.332 88 Y C -2.017 173.630 175.900 -0.422 0.000 1.121 88 Y CA -1.227 56.716 58.100 -0.262 0.000 1.037 88 Y CB 1.187 39.540 38.460 -0.178 0.000 1.330 88 Y HN 0.604 nan 8.280 nan 0.000 0.452 89 D N 3.744 123.737 120.400 -0.678 0.000 2.469 89 D HA 0.356 4.998 4.640 0.003 0.000 0.251 89 D C -0.374 175.728 176.300 -0.330 0.000 1.173 89 D CA -0.489 53.192 54.000 -0.531 0.000 0.882 89 D CB 1.550 41.936 40.800 -0.691 0.000 1.129 89 D HN 0.796 nan 8.370 nan 0.000 0.549 90 L N 2.297 123.444 121.223 -0.125 0.000 2.628 90 L HA 0.441 4.783 4.340 0.003 0.000 0.229 90 L C 1.546 178.387 176.870 -0.049 0.000 1.137 90 L CA 0.169 54.973 54.840 -0.060 0.000 0.909 90 L CB 0.222 42.283 42.059 0.004 0.000 1.137 90 L HN 0.642 nan 8.230 nan 0.000 0.470 91 G N -0.816 107.945 108.800 -0.065 0.000 2.296 91 G HA2 -0.211 3.751 3.960 0.003 0.000 0.188 91 G HA3 -0.211 3.751 3.960 0.003 0.000 0.188 91 G C 0.602 175.483 174.900 -0.030 0.000 1.000 91 G CA 0.068 45.148 45.100 -0.033 0.000 0.672 91 G HN 0.207 nan 8.290 nan 0.000 0.483 92 S N 1.674 117.349 115.700 -0.041 0.000 2.624 92 S HA 0.521 4.993 4.470 0.003 0.000 0.246 92 S C 0.023 174.592 174.600 -0.052 0.000 1.072 92 S CA 0.321 58.499 58.200 -0.036 0.000 1.045 92 S CB 0.458 63.641 63.200 -0.027 0.000 0.851 92 S HN 0.580 nan 8.310 nan 0.000 0.480 93 K N 1.172 121.533 120.400 -0.066 0.000 7.654 93 K HA -0.073 4.249 4.320 0.003 0.000 0.627 93 K C -3.351 173.173 176.600 -0.127 0.000 2.541 93 K CA -0.238 56.004 56.287 -0.074 0.000 1.972 93 K CB -1.324 31.143 32.500 -0.055 0.000 2.454 93 K HN 0.176 nan 8.250 nan 0.000 0.316 94 P HA 0.411 nan 4.420 nan 0.000 0.276 94 P C -0.845 176.318 177.300 -0.229 0.000 1.244 94 P CA -0.531 62.448 63.100 -0.201 0.000 0.801 94 P CB 1.368 33.012 31.700 -0.093 0.000 1.006 95 V N 2.341 122.030 119.914 -0.375 0.000 2.789 95 V HA 0.443 4.565 4.120 0.003 0.000 0.311 95 V C -0.897 174.988 176.094 -0.349 0.000 1.073 95 V CA -0.879 61.208 62.300 -0.355 0.000 0.921 95 V CB 2.472 34.030 31.823 -0.442 0.000 1.009 95 V HN 0.253 nan 8.190 nan 0.000 0.426 96 V N 6.588 126.388 119.914 -0.190 0.000 2.680 96 V HA 0.619 4.741 4.120 0.003 0.000 0.309 96 V C -1.062 174.993 176.094 -0.065 0.000 1.052 96 V CA -0.667 61.575 62.300 -0.097 0.000 0.908 96 V CB 1.799 33.600 31.823 -0.036 0.000 1.001 96 V HN 0.675 nan 8.190 nan 0.000 0.431 97 L N 4.911 126.122 121.223 -0.020 0.000 2.372 97 L HA 0.584 4.926 4.340 0.003 0.000 0.273 97 L C -0.139 176.738 176.870 0.010 0.000 0.989 97 L CA -0.078 54.758 54.840 -0.006 0.000 0.841 97 L CB 1.491 43.557 42.059 0.012 0.000 1.225 97 L HN 0.556 nan 8.230 nan 0.000 0.414 98 R N 1.602 122.101 120.500 -0.002 0.000 2.387 98 R HA 0.615 4.957 4.340 0.003 0.000 0.314 98 R C -0.068 176.236 176.300 0.006 0.000 0.958 98 R CA -0.256 55.848 56.100 0.006 0.000 0.846 98 R CB 1.650 31.936 30.300 -0.023 0.000 1.147 98 R HN 0.664 nan 8.270 nan 0.000 0.447 99 S N 0.799 116.533 115.700 0.056 0.000 2.600 99 S HA 0.036 4.508 4.470 0.003 0.000 0.265 99 S C 1.027 175.688 174.600 0.101 0.000 1.325 99 S CA 0.094 58.348 58.200 0.091 0.000 1.002 99 S CB 0.921 64.201 63.200 0.132 0.000 0.921 99 S HN 0.736 nan 8.310 nan 0.000 0.554 100 T N -0.209 114.422 114.554 0.130 0.000 3.085 100 T HA 0.327 4.679 4.350 0.003 0.000 0.264 100 T C -0.153 174.768 174.700 0.368 0.000 1.019 100 T CA -0.326 61.846 62.100 0.120 0.000 0.910 100 T CB -0.127 68.766 68.868 0.041 0.000 1.059 100 T HN 0.250 nan 8.240 nan 0.000 0.542 101 V N 3.594 123.740 119.914 0.386 0.000 2.370 101 V HA 0.398 4.521 4.120 0.003 0.000 0.279 101 V C -2.485 173.613 176.094 0.006 0.000 1.029 101 V CA -2.303 60.130 62.300 0.223 0.000 0.870 101 V CB 1.327 33.219 31.823 0.114 0.000 0.984 101 V HN 0.196 nan 8.190 nan 0.000 0.451 102 P HA 0.104 nan 4.420 nan 0.000 0.265 102 P C 0.503 177.607 177.300 -0.326 0.000 1.222 102 P CA 0.071 62.801 63.100 -0.616 0.000 0.767 102 P CB 0.575 32.042 31.700 -0.389 0.000 0.801 103 I N 3.746 124.118 120.570 -0.330 0.000 3.226 103 I HA -0.042 4.130 4.170 0.003 0.000 0.277 103 I C 1.028 177.061 176.117 -0.140 0.000 1.243 103 I CA 0.612 61.817 61.300 -0.159 0.000 1.459 103 I CB -0.358 37.581 38.000 -0.102 0.000 1.093 103 I HN 0.226 nan 8.210 nan 0.000 0.453 104 N N 0.008 118.596 118.700 -0.187 0.000 2.623 104 N HA -0.030 4.712 4.740 0.003 0.000 0.263 104 N C 0.877 176.287 175.510 -0.167 0.000 1.218 104 N CA 0.789 53.745 53.050 -0.156 0.000 0.949 104 N CB -0.734 37.662 38.487 -0.151 0.000 1.270 104 N HN 0.381 nan 8.380 nan 0.000 0.507 105 T N -3.185 111.263 114.554 -0.177 0.000 3.100 105 T HA -0.021 4.331 4.350 0.003 0.000 0.253 105 T C 0.808 175.313 174.700 -0.325 0.000 1.118 105 T CA 0.110 62.057 62.100 -0.255 0.000 1.058 105 T CB -0.369 68.347 68.868 -0.252 0.000 0.953 105 T HN 0.389 nan 8.240 nan 0.000 0.515 106 N N 0.914 119.499 118.700 -0.191 0.000 2.776 106 N HA -0.205 4.537 4.740 0.003 0.000 0.250 106 N C -0.846 174.667 175.510 0.004 0.000 1.112 106 N CA 0.713 53.681 53.050 -0.137 0.000 0.733 106 N CB -2.338 36.074 38.487 -0.125 0.000 1.097 106 N HN 0.871 nan 8.380 nan 0.000 0.558 107 H N -1.434 117.566 119.070 -0.118 0.000 2.538 107 H HA 0.255 4.813 4.556 0.003 0.000 0.353 107 H C -0.466 174.841 175.328 -0.035 0.000 1.109 107 H CA -1.030 54.978 56.048 -0.066 0.000 1.192 107 H CB 0.533 30.306 29.762 0.018 0.000 1.555 107 H HN 0.142 nan 8.280 nan 0.000 0.518 108 W N 2.503 123.895 121.300 0.152 0.000 2.435 108 W HA 0.019 4.681 4.660 0.002 0.000 0.337 108 W C -0.030 176.558 176.519 0.114 0.000 1.300 108 W CA 0.496 57.909 57.345 0.113 0.000 1.298 108 W CB 0.338 29.845 29.460 0.078 0.000 1.217 108 W HN 0.359 nan 8.180 nan 0.000 0.565 109 T N 2.781 117.550 114.554 0.359 0.000 2.928 109 T HA 0.085 4.437 4.350 0.003 0.000 0.296 109 T C -0.983 173.867 174.700 0.250 0.000 1.000 109 T CA -0.781 61.470 62.100 0.251 0.000 0.989 109 T CB 0.884 69.844 68.868 0.154 0.000 1.005 109 T HN 0.267 nan 8.240 nan 0.000 0.442 110 H N 2.527 121.679 119.070 0.137 0.000 2.707 110 H HA 0.566 5.124 4.556 0.003 0.000 0.359 110 H C -0.605 174.778 175.328 0.092 0.000 1.113 110 H CA -0.307 55.807 56.048 0.109 0.000 1.422 110 H CB 0.315 30.128 29.762 0.085 0.000 1.443 110 H HN 0.502 nan 8.280 nan 0.000 0.591 111 I N 4.502 124.662 120.570 -0.682 0.000 2.500 111 I HA 0.212 4.384 4.170 0.003 0.000 0.286 111 I C -0.650 175.203 176.117 -0.439 0.000 1.063 111 I CA -0.686 60.382 61.300 -0.386 0.000 1.062 111 I CB 1.617 39.521 38.000 -0.161 0.000 1.223 111 I HN 0.421 nan 8.210 nan 0.000 0.435 112 K N 5.237 125.505 120.400 -0.219 0.000 2.307 112 K HA 0.846 5.168 4.320 0.003 0.000 0.263 112 K C -1.082 175.569 176.600 0.084 0.000 0.973 112 K CA -0.370 55.907 56.287 -0.017 0.000 0.846 112 K CB 1.709 34.273 32.500 0.107 0.000 1.100 112 K HN 0.758 nan 8.250 nan 0.000 0.438 113 A N 3.894 126.800 122.820 0.143 0.000 2.422 113 A HA 0.663 4.985 4.320 0.003 0.000 0.302 113 A C -1.804 175.891 177.584 0.184 0.000 1.041 113 A CA -0.698 51.427 52.037 0.148 0.000 0.708 113 A CB 0.682 19.764 19.000 0.137 0.000 1.257 113 A HN 0.764 nan 8.150 nan 0.000 0.414 114 Y N -0.278 119.944 120.300 -0.129 0.000 2.638 114 Y HA 0.852 5.404 4.550 0.003 0.000 0.335 114 Y C -0.892 174.833 175.900 -0.291 0.000 1.155 114 Y CA -1.156 56.727 58.100 -0.361 0.000 1.046 114 Y CB 1.274 39.299 38.460 -0.725 0.000 1.303 114 Y HN 0.818 nan 8.280 nan 0.000 0.460 115 R N 1.926 122.277 120.500 -0.248 0.000 2.564 115 R HA 0.744 5.086 4.340 0.003 0.000 0.284 115 R C -2.520 173.711 176.300 -0.115 0.000 1.031 115 R CA -0.833 55.093 56.100 -0.290 0.000 0.904 115 R CB 2.327 32.330 30.300 -0.494 0.000 1.199 115 R HN 0.750 nan 8.270 nan 0.000 0.443 116 V N 6.259 126.139 119.914 -0.057 0.000 2.325 116 V HA 0.250 4.372 4.120 0.003 0.000 0.280 116 V C 0.364 176.449 176.094 -0.016 0.000 1.016 116 V CA -0.293 62.016 62.300 0.015 0.000 0.818 116 V CB 0.840 32.716 31.823 0.089 0.000 1.019 116 V HN 1.047 nan 8.190 nan 0.000 0.434 117 Q N 2.741 122.523 119.800 -0.030 0.000 1.748 117 Q HA -0.337 4.005 4.340 0.003 0.000 0.350 117 Q C 1.421 177.410 176.000 -0.019 0.000 0.773 117 Q CA 2.229 58.020 55.803 -0.019 0.000 0.909 117 Q CB -0.654 28.085 28.738 0.001 0.000 3.006 117 Q HN 0.679 nan 8.270 nan 0.000 0.690 118 R N 1.324 121.836 120.500 0.020 0.000 2.189 118 R HA 0.062 4.404 4.340 0.003 0.000 0.203 118 R C -0.011 176.352 176.300 0.105 0.000 1.012 118 R CA 0.617 56.764 56.100 0.079 0.000 1.015 118 R CB 0.162 30.495 30.300 0.056 0.000 0.938 118 R HN 0.353 nan 8.270 nan 0.000 0.472 119 E N -0.054 120.166 120.200 0.033 0.000 2.343 119 E HA 0.403 4.755 4.350 0.003 0.000 0.269 119 E C 0.002 176.567 176.600 -0.059 0.000 1.047 119 E CA -0.202 56.205 56.400 0.013 0.000 0.874 119 E CB 1.294 30.988 29.700 -0.011 0.000 1.033 119 E HN 0.187 nan 8.360 nan 0.000 0.409 120 G N 0.112 108.873 108.800 -0.066 0.000 2.642 120 G HA2 0.536 4.498 3.960 0.003 0.000 0.293 120 G HA3 0.536 4.498 3.960 0.003 0.000 0.293 120 G C -1.267 173.437 174.900 -0.326 0.000 1.341 120 G CA -0.693 44.279 45.100 -0.214 0.000 0.916 120 G HN 0.379 nan 8.290 nan 0.000 0.474 121 S N -0.855 114.514 115.700 -0.552 0.000 2.547 121 S HA 0.685 5.157 4.470 0.003 0.000 0.281 121 S C -1.763 172.697 174.600 -0.233 0.000 1.118 121 S CA -0.535 57.394 58.200 -0.450 0.000 0.947 121 S CB 1.535 64.271 63.200 -0.773 0.000 1.053 121 S HN 1.043 nan 8.310 nan 0.000 0.482 122 L N 4.259 125.431 121.223 -0.084 0.000 2.406 122 L HA 0.646 4.988 4.340 0.003 0.000 0.272 122 L C -0.964 175.918 176.870 0.020 0.000 0.980 122 L CA 0.060 54.892 54.840 -0.013 0.000 0.831 122 L CB 1.817 43.877 42.059 0.002 0.000 1.253 122 L HN 0.811 nan 8.230 nan 0.000 0.406 123 Q N 4.415 124.239 119.800 0.041 0.000 2.337 123 Q HA 0.585 4.927 4.340 0.003 0.000 0.264 123 Q C -1.962 174.064 176.000 0.042 0.000 1.007 123 Q CA -0.623 55.214 55.803 0.057 0.000 0.727 123 Q CB 1.912 30.706 28.738 0.093 0.000 1.256 123 Q HN 0.590 nan 8.270 nan 0.000 0.467 124 V N 4.428 124.372 119.914 0.050 0.000 2.350 124 V HA 0.645 4.767 4.120 0.003 0.000 0.276 124 V C 0.996 177.138 176.094 0.080 0.000 1.028 124 V CA 0.621 62.950 62.300 0.048 0.000 0.860 124 V CB 0.407 32.262 31.823 0.053 0.000 0.990 124 V HN 1.079 nan 8.190 nan 0.000 0.453 125 G N 5.442 114.306 108.800 0.107 0.000 2.531 125 G HA2 -0.279 3.683 3.960 0.003 0.000 0.274 125 G HA3 -0.279 3.683 3.960 0.003 0.000 0.274 125 G C 0.477 175.451 174.900 0.123 0.000 1.159 125 G CA 0.489 45.667 45.100 0.130 0.000 0.969 125 G HN 0.623 nan 8.290 nan 0.000 0.554 126 N N 2.415 121.174 118.700 0.098 0.000 2.204 126 N HA 0.149 4.891 4.740 0.003 0.000 0.219 126 N C 0.923 176.477 175.510 0.073 0.000 1.151 126 N CA 0.868 53.968 53.050 0.084 0.000 0.867 126 N CB 0.447 38.977 38.487 0.071 0.000 1.043 126 N HN 0.889 nan 8.380 nan 0.000 0.516 127 E N 0.482 120.726 120.200 0.075 0.000 2.428 127 E HA 0.305 4.657 4.350 0.003 0.000 0.257 127 E C -0.153 176.483 176.600 0.060 0.000 1.197 127 E CA -0.533 55.907 56.400 0.066 0.000 0.974 127 E CB 0.827 30.569 29.700 0.070 0.000 0.976 127 E HN -0.019 nan 8.360 nan 0.000 0.463 128 A N 2.440 125.290 122.820 0.049 0.000 2.409 128 A HA 0.303 4.625 4.320 0.003 0.000 0.262 128 A C -2.147 175.462 177.584 0.043 0.000 1.113 128 A CA -1.411 50.653 52.037 0.044 0.000 0.790 128 A CB -0.208 18.812 19.000 0.034 0.000 1.046 128 A HN 0.490 nan 8.150 nan 0.000 0.496 129 P HA 0.056 nan 4.420 nan 0.000 0.261 129 P C -0.465 176.845 177.300 0.017 0.000 1.183 129 P CA 0.272 63.396 63.100 0.040 0.000 0.761 129 P CB 0.234 31.968 31.700 0.057 0.000 0.785 130 I N 3.392 123.965 120.570 0.005 0.000 2.365 130 I HA 0.257 4.429 4.170 0.003 0.000 0.291 130 I C 1.082 177.181 176.117 -0.029 0.000 1.004 130 I CA 0.131 61.426 61.300 -0.008 0.000 1.311 130 I CB 0.894 38.891 38.000 -0.004 0.000 1.401 130 I HN 0.384 nan 8.210 nan 0.000 0.491 131 T N 1.839 116.374 114.554 -0.031 0.000 2.888 131 T HA 0.954 5.306 4.350 0.003 0.000 0.288 131 T C -0.149 174.532 174.700 -0.032 0.000 1.063 131 T CA -0.868 61.204 62.100 -0.046 0.000 1.010 131 T CB 2.607 71.447 68.868 -0.046 0.000 1.214 131 T HN 0.946 nan 8.240 nan 0.000 0.533 132 G N -0.451 108.334 108.800 -0.026 0.000 2.356 132 G HA2 0.523 4.485 3.960 0.003 0.000 0.294 132 G HA3 0.523 4.485 3.960 0.003 0.000 0.294 132 G C -1.662 173.241 174.900 0.006 0.000 1.423 132 G CA -0.810 44.279 45.100 -0.019 0.000 0.806 132 G HN 0.847 nan 8.290 nan 0.000 0.527 133 S N -0.543 115.152 115.700 -0.009 0.000 2.536 133 S HA 0.779 5.251 4.470 0.003 0.000 0.287 133 S C 0.282 174.859 174.600 -0.038 0.000 1.101 133 S CA -0.197 58.012 58.200 0.015 0.000 0.950 133 S CB 1.682 64.887 63.200 0.008 0.000 1.056 133 S HN 1.481 nan 8.310 nan 0.000 0.481 134 S N 2.200 117.883 115.700 -0.028 0.000 2.632 134 S HA 0.560 5.032 4.470 0.003 0.000 0.267 134 S C -2.809 171.760 174.600 -0.052 0.000 1.276 134 S CA -1.182 56.950 58.200 -0.113 0.000 0.998 134 S CB -0.340 62.788 63.200 -0.119 0.000 0.953 134 S HN 0.349 nan 8.310 nan 0.000 0.547 135 P HA 0.080 nan 4.420 nan 0.000 0.269 135 P C -0.360 176.927 177.300 -0.022 0.000 1.211 135 P CA -0.439 62.637 63.100 -0.040 0.000 0.781 135 P CB 0.206 31.879 31.700 -0.045 0.000 0.877 136 L N 1.635 122.849 121.223 -0.016 0.000 2.490 136 L HA 0.340 4.682 4.340 0.003 0.000 0.274 136 L C 1.214 178.079 176.870 -0.008 0.000 1.201 136 L CA 2.151 56.986 54.840 -0.009 0.000 0.869 136 L CB -0.815 41.239 42.059 -0.008 0.000 1.123 136 L HN 0.800 nan 8.230 nan 0.000 0.484 137 G N 2.545 111.342 108.800 -0.004 0.000 1.894 137 G HA2 0.136 4.098 3.960 0.003 0.000 0.076 137 G HA3 0.136 4.098 3.960 0.003 0.000 0.076 137 G C -0.328 174.572 174.900 -0.001 0.000 0.954 137 G CA 0.023 45.121 45.100 -0.004 0.000 1.214 137 G HN 1.012 nan 8.290 nan 0.000 0.409 138 A N 0.331 123.149 122.820 -0.002 0.000 2.483 138 A HA 0.564 4.886 4.320 0.003 0.000 0.238 138 A C 1.299 178.886 177.584 0.006 0.000 1.070 138 A CA 1.976 54.013 52.037 0.000 0.000 0.770 138 A CB 0.104 19.101 19.000 -0.005 0.000 1.008 138 A HN 1.955 nan 8.150 nan 0.000 0.497 139 T N -1.035 113.521 114.554 0.005 0.000 3.041 139 T HA 0.256 4.608 4.350 0.003 0.000 0.276 139 T C 0.285 174.982 174.700 -0.005 0.000 0.948 139 T CA 0.010 62.112 62.100 0.005 0.000 0.885 139 T CB -0.027 68.843 68.868 0.003 0.000 1.175 139 T HN 0.673 nan 8.240 nan 0.000 0.529 140 Q N 1.030 120.828 119.800 -0.004 0.000 2.312 140 Q HA 0.645 4.987 4.340 0.003 0.000 0.263 140 Q C -1.376 174.619 176.000 -0.008 0.000 0.995 140 Q CA -0.693 55.106 55.803 -0.007 0.000 0.853 140 Q CB 2.828 31.566 28.738 -0.000 0.000 1.300 140 Q HN 0.288 nan 8.270 nan 0.000 0.448 141 L N 2.751 123.967 121.223 -0.012 0.000 2.260 141 L HA 0.281 4.623 4.340 0.003 0.000 0.289 141 L C -1.088 175.793 176.870 0.018 0.000 1.057 141 L CA -0.608 54.229 54.840 -0.005 0.000 0.811 141 L CB 0.665 42.717 42.059 -0.012 0.000 1.184 141 L HN 0.599 nan 8.230 nan 0.000 0.429 142 D N 3.339 123.758 120.400 0.032 0.000 2.411 142 D HA 0.278 4.920 4.640 0.003 0.000 0.225 142 D C -0.023 176.323 176.300 0.077 0.000 1.156 142 D CA 0.241 54.270 54.000 0.048 0.000 0.874 142 D CB 1.424 42.253 40.800 0.048 0.000 1.034 142 D HN 0.417 nan 8.370 nan 0.000 0.502 143 T N -0.136 114.464 114.554 0.077 0.000 2.865 143 T HA 0.293 4.645 4.350 0.003 0.000 0.294 143 T C -0.244 174.510 174.700 0.089 0.000 1.119 143 T CA -0.772 61.391 62.100 0.105 0.000 1.007 143 T CB 1.365 70.300 68.868 0.113 0.000 1.225 143 T HN 0.249 nan 8.240 nan 0.000 0.515 144 D N -0.347 120.120 120.400 0.110 0.000 2.369 144 D HA 0.276 4.918 4.640 0.003 0.000 0.211 144 D C 1.324 177.648 176.300 0.040 0.000 1.077 144 D CA 0.698 54.767 54.000 0.115 0.000 0.842 144 D CB -0.055 40.842 40.800 0.162 0.000 0.947 144 D HN 1.083 nan 8.370 nan 0.000 0.509 145 G N -0.280 108.474 108.800 -0.077 0.000 2.184 145 G HA2 -0.073 3.889 3.960 0.003 0.000 0.206 145 G HA3 -0.073 3.889 3.960 0.003 0.000 0.206 145 G C 0.465 175.159 174.900 -0.343 0.000 0.995 145 G CA -0.037 44.834 45.100 -0.383 0.000 0.651 145 G HN 0.744 nan 8.290 nan 0.000 0.511 146 A N -0.104 122.660 122.820 -0.092 0.000 2.462 146 A HA 0.738 5.060 4.320 0.003 0.000 0.243 146 A C -0.135 177.417 177.584 -0.053 0.000 1.076 146 A CA 0.786 52.736 52.037 -0.143 0.000 0.773 146 A CB 0.953 19.939 19.000 -0.024 0.000 1.010 146 A HN 1.702 nan 8.150 nan 0.000 0.493 147 L N 2.747 123.834 121.223 -0.228 0.000 2.505 147 L HA 0.637 4.979 4.340 0.003 0.000 0.266 147 L C -1.628 175.212 176.870 -0.050 0.000 0.954 147 L CA -0.395 54.471 54.840 0.044 0.000 0.852 147 L CB 1.307 43.425 42.059 0.097 0.000 1.282 147 L HN 0.773 nan 8.230 nan 0.000 0.403 148 W N 5.690 127.172 121.300 0.303 0.000 2.666 148 W HA 0.617 5.278 4.660 0.003 0.000 0.334 148 W C -1.298 175.378 176.519 0.262 0.000 1.051 148 W CA -0.793 56.731 57.345 0.299 0.000 1.224 148 W CB 2.265 31.882 29.460 0.263 0.000 1.405 148 W HN 0.374 nan 8.180 nan 0.000 0.513 149 L N 1.458 122.984 121.223 0.505 0.000 2.385 149 L HA 0.608 4.950 4.340 0.003 0.000 0.273 149 L C 0.699 177.768 176.870 0.333 0.000 0.990 149 L CA 0.672 55.708 54.840 0.326 0.000 0.821 149 L CB 1.753 44.040 42.059 0.380 0.000 1.279 149 L HN 0.792 nan 8.230 nan 0.000 0.412 150 G N 2.421 111.235 108.800 0.024 0.000 2.234 150 G HA2 0.070 4.032 3.960 0.003 0.000 0.260 150 G HA3 0.070 4.032 3.960 0.003 0.000 0.260 150 G C 0.494 175.508 174.900 0.190 0.000 0.987 150 G CA 0.097 45.205 45.100 0.013 0.000 0.625 150 G HN 1.637 nan 8.290 nan 0.000 0.532 151 G N -1.529 107.399 108.800 0.214 0.000 2.337 151 G HA2 0.570 4.532 3.960 0.003 0.000 0.298 151 G HA3 0.570 4.532 3.960 0.003 0.000 0.298 151 G C -1.300 173.653 174.900 0.089 0.000 1.335 151 G CA 0.136 45.287 45.100 0.084 0.000 0.875 151 G HN 1.017 nan 8.290 nan 0.000 0.579 152 M N 0.268 119.715 119.600 -0.256 0.000 2.378 152 M HA 0.386 4.868 4.480 0.003 0.000 0.289 152 M C 0.977 176.861 176.300 -0.695 0.000 1.136 152 M CA -0.719 54.259 55.300 -0.538 0.000 0.917 152 M CB 2.263 34.369 32.600 -0.823 0.000 1.669 152 M HN 0.923 nan 8.290 nan 0.000 0.461 153 E N 2.613 122.476 120.200 -0.562 0.000 2.035 153 E HA -0.175 4.177 4.350 0.003 0.000 0.204 153 E C -0.209 176.161 176.600 -0.384 0.000 1.025 153 E CA 1.794 58.021 56.400 -0.288 0.000 0.835 153 E CB 0.265 30.031 29.700 0.110 0.000 0.764 153 E HN 0.566 nan 8.360 nan 0.000 0.457 154 R N 1.007 121.222 120.500 -0.475 0.000 2.429 154 R HA 0.162 4.504 4.340 0.003 0.000 0.302 154 R C -0.129 175.885 176.300 -0.477 0.000 1.268 154 R CA -0.024 55.841 56.100 -0.392 0.000 1.090 154 R CB 0.185 30.279 30.300 -0.343 0.000 1.102 154 R HN 0.212 nan 8.270 nan 0.000 0.522 155 L N 2.087 123.078 121.223 -0.386 0.000 2.888 155 L HA 0.069 4.411 4.340 0.003 0.000 0.237 155 L C 0.857 177.549 176.870 -0.297 0.000 1.288 155 L CA -0.085 54.526 54.840 -0.382 0.000 1.110 155 L CB 0.103 41.970 42.059 -0.320 0.000 1.441 155 L HN 0.599 nan 8.230 nan 0.000 0.474 156 S N -1.162 114.377 115.700 -0.269 0.000 3.188 156 S HA 0.038 4.510 4.470 0.003 0.000 0.257 156 S C 0.789 175.284 174.600 -0.175 0.000 1.163 156 S CA -0.164 57.927 58.200 -0.182 0.000 1.259 156 S CB -0.389 62.733 63.200 -0.131 0.000 0.995 156 S HN 0.238 nan 8.310 nan 0.000 0.474 157 V N -0.426 119.359 119.914 -0.216 0.000 3.276 157 V HA 0.372 4.494 4.120 0.003 0.000 0.319 157 V C 2.074 178.058 176.094 -0.183 0.000 1.476 157 V CA 0.100 62.290 62.300 -0.182 0.000 1.097 157 V CB -0.445 31.246 31.823 -0.219 0.000 0.988 157 V HN 0.570 nan 8.190 nan 0.000 0.473 158 A N -0.006 122.657 122.820 -0.262 0.000 1.986 158 A HA -0.221 4.101 4.320 0.003 0.000 0.220 158 A C 1.672 178.934 177.584 -0.537 0.000 1.171 158 A CA 2.066 53.848 52.037 -0.425 0.000 0.640 158 A CB -0.435 18.216 19.000 -0.581 0.000 0.811 158 A HN 0.676 nan 8.150 nan 0.000 0.451 159 H N -2.667 116.380 119.070 -0.039 0.000 2.785 159 H HA 0.248 4.806 4.556 0.003 0.000 0.268 159 H C 1.191 176.502 175.328 -0.028 0.000 1.153 159 H CA 0.487 56.518 56.048 -0.028 0.000 1.111 159 H CB 0.389 30.136 29.762 -0.026 0.000 1.633 159 H HN 0.621 nan 8.280 nan 0.000 0.576 160 K N 0.590 121.000 120.400 0.018 0.000 2.370 160 K HA 0.253 4.575 4.320 0.003 0.000 0.194 160 K C 0.037 176.617 176.600 -0.033 0.000 1.070 160 K CA 0.255 56.541 56.287 -0.001 0.000 0.998 160 K CB 1.033 33.521 32.500 -0.020 0.000 0.911 160 K HN 0.018 nan 8.250 nan 0.000 0.533 161 L N 0.915 122.104 121.223 -0.057 0.000 2.322 161 L HA 0.478 4.820 4.340 0.003 0.000 0.252 161 L C -2.444 174.427 176.870 0.003 0.000 1.055 161 L CA -2.699 52.086 54.840 -0.093 0.000 0.849 161 L CB 1.839 43.735 42.059 -0.272 0.000 1.446 161 L HN -0.111 nan 8.230 nan 0.000 0.416 162 P HA -0.008 nan 4.420 nan 0.000 0.264 162 P C 0.023 177.434 177.300 0.185 0.000 1.179 162 P CA -0.113 63.084 63.100 0.161 0.000 0.763 162 P CB 0.456 32.305 31.700 0.249 0.000 0.806 163 K N 2.764 123.219 120.400 0.092 0.000 2.127 163 K HA -0.210 4.112 4.320 0.003 0.000 0.208 163 K C 1.882 178.508 176.600 0.044 0.000 1.047 163 K CA 1.982 58.294 56.287 0.042 0.000 0.927 163 K CB -1.020 31.491 32.500 0.018 0.000 0.716 163 K HN 0.548 nan 8.250 nan 0.000 0.450 164 A N 0.200 123.047 122.820 0.046 0.000 1.997 164 A HA -0.214 4.108 4.320 0.003 0.000 0.221 164 A C 1.856 179.373 177.584 -0.112 0.000 1.172 164 A CA 1.575 53.580 52.037 -0.053 0.000 0.645 164 A CB -0.815 18.111 19.000 -0.124 0.000 0.813 164 A HN 0.365 nan 8.150 nan 0.000 0.454 165 Y N 0.333 120.624 120.300 -0.015 0.000 2.561 165 Y HA -0.013 4.539 4.550 0.004 0.000 0.291 165 Y C 2.248 178.085 175.900 -0.106 0.000 1.141 165 Y CA 1.090 59.177 58.100 -0.021 0.000 1.303 165 Y CB 0.122 38.589 38.460 0.012 0.000 1.015 165 Y HN 0.435 nan 8.280 nan 0.000 0.547 166 S N -2.356 113.344 115.700 -0.000 0.000 2.749 166 S HA 0.224 4.696 4.470 0.003 0.000 0.246 166 S C 0.141 174.685 174.600 -0.093 0.000 1.023 166 S CA -0.476 57.665 58.200 -0.098 0.000 1.012 166 S CB -0.116 63.002 63.200 -0.137 0.000 0.942 166 S HN -0.016 nan 8.310 nan 0.000 0.531 167 T N 2.341 116.856 114.554 -0.065 0.000 2.770 167 T HA 0.637 4.989 4.350 0.003 0.000 0.283 167 T C 0.581 175.263 174.700 -0.030 0.000 0.988 167 T CA -0.422 61.647 62.100 -0.052 0.000 0.957 167 T CB 1.218 70.061 68.868 -0.042 0.000 0.930 167 T HN 0.459 nan 8.240 nan 0.000 0.443 168 G N 2.244 111.032 108.800 -0.020 0.000 2.414 168 G HA2 0.327 4.289 3.960 0.003 0.000 0.236 168 G HA3 0.327 4.289 3.960 0.003 0.000 0.236 168 G C -0.302 174.643 174.900 0.074 0.000 1.293 168 G CA -0.374 44.749 45.100 0.039 0.000 0.869 168 G HN 0.703 nan 8.290 nan 0.000 0.556 169 F N 2.148 122.077 119.950 -0.036 0.000 2.471 169 F HA 0.519 5.048 4.527 0.003 0.000 0.353 169 F C 0.346 176.149 175.800 0.005 0.000 1.113 169 F CA -0.485 57.469 58.000 -0.076 0.000 1.262 169 F CB 0.573 39.447 39.000 -0.210 0.000 1.146 169 F HN 0.222 nan 8.300 nan 0.000 0.578 170 I N 6.190 126.164 120.570 -0.994 0.000 2.448 170 I HA 0.599 4.771 4.170 0.003 0.000 0.281 170 I C 0.081 175.524 176.117 -1.124 0.000 1.027 170 I CA -0.258 60.603 61.300 -0.732 0.000 1.111 170 I CB 0.905 38.695 38.000 -0.349 0.000 1.236 170 I HN 0.880 nan 8.210 nan 0.000 0.452 171 G N 4.621 112.936 108.800 -0.808 0.000 2.351 171 G HA2 0.254 4.216 3.960 0.003 0.000 0.279 171 G HA3 0.254 4.216 3.960 0.003 0.000 0.279 171 G C -1.816 173.211 174.900 0.213 0.000 1.297 171 G CA -0.506 44.363 45.100 -0.386 0.000 0.886 171 G HN 0.491 nan 8.290 nan 0.000 0.493 172 c N -0.367 118.401 118.600 0.280 0.000 2.614 172 c HA 0.910 5.482 4.570 0.003 0.000 0.320 172 c C -0.022 174.348 174.090 0.468 0.000 1.200 172 c CA -0.393 56.172 56.329 0.393 0.000 1.700 172 c CB 0.690 43.307 42.510 0.178 0.000 2.275 172 c HN 0.650 nan 8.230 nan 0.000 0.492 173 I N 2.078 122.997 120.570 0.582 0.000 2.769 173 I HA 0.697 4.869 4.170 0.003 0.000 0.298 173 I C -0.375 175.996 176.117 0.423 0.000 1.128 173 I CA -0.505 61.066 61.300 0.451 0.000 1.031 173 I CB 1.979 40.139 38.000 0.268 0.000 1.235 173 I HN 0.850 nan 8.210 nan 0.000 0.423 174 R N 2.150 122.830 120.500 0.300 0.000 2.733 174 R HA 0.424 4.766 4.340 0.003 0.000 0.272 174 R C -1.638 174.712 176.300 0.083 0.000 1.029 174 R CA -0.781 55.399 56.100 0.133 0.000 0.888 174 R CB 1.203 31.481 30.300 -0.037 0.000 1.251 174 R HN 0.489 nan 8.270 nan 0.000 0.464 175 D N 0.297 120.722 120.400 0.043 0.000 2.803 175 D HA -0.108 4.534 4.640 0.003 0.000 0.233 175 D C -0.627 175.719 176.300 0.076 0.000 1.182 175 D CA 0.833 54.860 54.000 0.045 0.000 0.726 175 D CB -0.921 39.893 40.800 0.024 0.000 0.987 175 D HN 0.341 nan 8.370 nan 0.000 0.412 176 V N 1.821 121.774 119.914 0.065 0.000 2.432 176 V HA 0.395 4.517 4.120 0.003 0.000 0.275 176 V C 0.737 176.862 176.094 0.052 0.000 1.043 176 V CA -0.578 61.756 62.300 0.057 0.000 0.925 176 V CB 1.787 33.618 31.823 0.013 0.000 0.985 176 V HN 0.131 nan 8.190 nan 0.000 0.466 177 I N 5.588 126.203 120.570 0.075 0.000 2.447 177 I HA 0.493 4.665 4.170 0.003 0.000 0.287 177 I C -0.437 175.712 176.117 0.053 0.000 1.023 177 I CA -0.697 60.633 61.300 0.051 0.000 1.083 177 I CB 1.714 39.748 38.000 0.056 0.000 1.245 177 I HN 0.248 nan 8.210 nan 0.000 0.434 178 V N 4.940 124.852 119.914 -0.003 0.000 2.407 178 V HA 0.368 4.490 4.120 0.003 0.000 0.291 178 V C -0.399 175.611 176.094 -0.140 0.000 1.018 178 V CA -0.583 61.676 62.300 -0.068 0.000 0.842 178 V CB 1.351 33.171 31.823 -0.006 0.000 0.996 178 V HN 0.802 nan 8.190 nan 0.000 0.426 179 D N 4.308 124.579 120.400 -0.215 0.000 2.697 179 D HA -0.203 4.439 4.640 0.003 0.000 0.238 179 D C 1.107 177.304 176.300 -0.171 0.000 1.152 179 D CA 1.100 54.981 54.000 -0.199 0.000 0.666 179 D CB -0.629 40.061 40.800 -0.183 0.000 1.037 179 D HN 0.928 nan 8.370 nan 0.000 0.423 180 R N -2.733 117.679 120.500 -0.146 0.000 3.884 180 R HA -0.303 4.039 4.340 0.003 0.000 0.464 180 R C 0.704 176.960 176.300 -0.074 0.000 0.963 180 R CA 1.847 57.876 56.100 -0.118 0.000 1.408 180 R CB -1.236 28.970 30.300 -0.157 0.000 2.054 180 R HN 0.505 nan 8.270 nan 0.000 0.522 181 Q N 1.805 121.562 119.800 -0.071 0.000 2.307 181 Q HA 0.244 4.586 4.340 0.003 0.000 0.262 181 Q C -0.541 175.438 176.000 -0.035 0.000 0.961 181 Q CA -0.493 55.279 55.803 -0.052 0.000 0.882 181 Q CB 1.453 30.150 28.738 -0.068 0.000 1.264 181 Q HN 0.181 nan 8.270 nan 0.000 0.446 182 E N 3.555 123.756 120.200 0.001 0.000 2.465 182 E HA 0.009 4.361 4.350 0.003 0.000 0.260 182 E C -1.293 175.312 176.600 0.009 0.000 0.980 182 E CA -0.198 56.234 56.400 0.052 0.000 0.927 182 E CB 0.521 30.305 29.700 0.140 0.000 0.934 182 E HN 0.519 nan 8.360 nan 0.000 0.459 183 L N 5.856 127.090 121.223 0.019 0.000 2.282 183 L HA 0.228 4.570 4.340 0.003 0.000 0.288 183 L C -0.894 176.045 176.870 0.115 0.000 1.033 183 L CA -0.308 54.492 54.840 -0.067 0.000 0.807 183 L CB 1.177 43.127 42.059 -0.182 0.000 1.209 183 L HN 0.604 nan 8.230 nan 0.000 0.423 184 H N 6.396 125.464 119.070 -0.004 0.000 2.908 184 H HA 0.184 4.742 4.556 0.003 0.000 0.269 184 H C 1.083 176.480 175.328 0.116 0.000 1.303 184 H CA -0.553 55.523 56.048 0.047 0.000 1.341 184 H CB 0.596 30.394 29.762 0.060 0.000 1.519 184 H HN 0.676 nan 8.280 nan 0.000 0.505 185 L N 1.919 123.264 121.223 0.204 0.000 2.103 185 L HA -0.289 4.053 4.340 0.003 0.000 0.215 185 L C 1.824 178.870 176.870 0.293 0.000 1.080 185 L CA 1.084 56.080 54.840 0.259 0.000 0.764 185 L CB -0.383 41.780 42.059 0.174 0.000 0.890 185 L HN 0.456 nan 8.230 nan 0.000 0.435 186 V N -0.346 119.676 119.914 0.180 0.000 2.326 186 V HA -0.127 3.995 4.120 0.003 0.000 0.238 186 V C 2.327 178.488 176.094 0.111 0.000 1.038 186 V CA 1.638 64.004 62.300 0.109 0.000 1.032 186 V CB -0.496 31.369 31.823 0.069 0.000 0.675 186 V HN 0.543 nan 8.190 nan 0.000 0.467 187 E N -0.112 120.167 120.200 0.131 0.000 2.502 187 E HA -0.161 4.191 4.350 0.003 0.000 0.194 187 E C 0.906 177.574 176.600 0.112 0.000 1.062 187 E CA 0.888 57.350 56.400 0.104 0.000 0.867 187 E CB -0.174 29.586 29.700 0.100 0.000 0.888 187 E HN 0.512 nan 8.360 nan 0.000 0.510 188 D N 1.130 121.641 120.400 0.185 0.000 2.346 188 D HA 0.177 4.819 4.640 0.003 0.000 0.206 188 D C 0.457 176.807 176.300 0.084 0.000 1.001 188 D CA 0.564 54.683 54.000 0.199 0.000 0.871 188 D CB 0.231 41.219 40.800 0.314 0.000 0.943 188 D HN 0.299 nan 8.370 nan 0.000 0.518 189 A N 0.335 123.114 122.820 -0.068 0.000 2.520 189 A HA 0.196 4.518 4.320 0.003 0.000 0.235 189 A C 1.063 178.486 177.584 -0.270 0.000 1.065 189 A CA 0.205 51.967 52.037 -0.458 0.000 0.764 189 A CB 0.275 19.076 19.000 -0.333 0.000 1.002 189 A HN 0.212 nan 8.150 nan 0.000 0.502 190 L N 0.890 121.922 121.223 -0.319 0.000 2.642 190 L HA 0.101 4.443 4.340 0.003 0.000 0.233 190 L C 1.227 178.005 176.870 -0.153 0.000 1.077 190 L CA 0.272 55.000 54.840 -0.186 0.000 0.879 190 L CB -0.243 41.716 42.059 -0.167 0.000 1.151 190 L HN 0.878 nan 8.230 nan 0.000 0.495 191 N N -0.089 118.494 118.700 -0.195 0.000 2.295 191 N HA -0.074 4.668 4.740 0.003 0.000 0.221 191 N C 0.115 175.545 175.510 -0.133 0.000 1.129 191 N CA -0.087 52.869 53.050 -0.157 0.000 0.836 191 N CB -0.307 38.052 38.487 -0.212 0.000 1.040 191 N HN 0.129 nan 8.380 nan 0.000 0.494 192 N N 2.291 120.922 118.700 -0.114 0.000 2.684 192 N HA -0.118 4.624 4.740 0.003 0.000 0.284 192 N C -2.223 173.236 175.510 -0.085 0.000 1.067 192 N CA 0.251 53.251 53.050 -0.082 0.000 0.791 192 N CB -0.158 38.297 38.487 -0.053 0.000 0.934 192 N HN 0.410 nan 8.380 nan 0.000 0.566 193 P HA 0.221 nan 4.420 nan 0.000 0.282 193 P C -0.585 176.677 177.300 -0.063 0.000 1.287 193 P CA -0.295 62.747 63.100 -0.096 0.000 0.792 193 P CB 0.503 32.129 31.700 -0.123 0.000 1.163 194 T N 1.542 116.064 114.554 -0.054 0.000 2.794 194 T HA 0.273 4.625 4.350 0.003 0.000 0.304 194 T C 0.423 175.086 174.700 -0.061 0.000 0.973 194 T CA -0.274 61.803 62.100 -0.039 0.000 0.972 194 T CB -0.497 68.358 68.868 -0.021 0.000 0.952 194 T HN 0.149 nan 8.240 nan 0.000 0.509 195 I N 4.973 125.512 120.570 -0.051 0.000 2.436 195 I HA 0.210 4.382 4.170 0.003 0.000 0.289 195 I C -0.223 175.872 176.117 -0.036 0.000 1.083 195 I CA -0.460 60.792 61.300 -0.079 0.000 1.372 195 I CB 0.065 38.035 38.000 -0.049 0.000 1.408 195 I HN 0.422 nan 8.210 nan 0.000 0.516 196 L N 7.485 128.655 121.223 -0.089 0.000 2.356 196 L HA 0.378 4.720 4.340 0.003 0.000 0.277 196 L C 0.049 176.900 176.870 -0.031 0.000 0.996 196 L CA -0.520 54.321 54.840 0.001 0.000 0.822 196 L CB 1.317 43.368 42.059 -0.013 0.000 1.256 196 L HN 0.428 nan 8.230 nan 0.000 0.413 197 H N 0.040 119.118 119.070 0.014 0.000 2.544 197 H HA 0.330 4.887 4.556 0.003 0.000 0.365 197 H C 0.158 175.531 175.328 0.076 0.000 1.268 197 H CA -0.256 55.822 56.048 0.050 0.000 1.400 197 H CB 0.793 30.587 29.762 0.052 0.000 1.538 197 H HN 0.705 nan 8.280 nan 0.000 0.597 198 c N 0.000 118.750 118.600 0.250 0.000 2.653 198 c HA 0.000 4.572 4.570 0.003 0.000 0.325 198 c CA 0.000 56.463 56.329 0.223 0.000 1.963 198 c CB 0.000 42.711 42.510 0.335 0.000 2.134 198 c HN 0.000 nan 8.230 nan 0.000 0.568