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 3lme_1_A DATA FIRST_RESID 28 DATA SEQUENCE SLKIIAPTDK TITPSGTWSI GARAGDFVFI GGMHGTDRVT GKMVDGDEAR DATA SEQUENCE IRRMFDNMLA AAEAAGATKA DAVRLTVFVT DVAKYRPVVN KVQKDIWGDG DATA SEQUENCE PYPPRTVLQV PALDQGDIAE IDGTFYAPA 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.628 174.600 0.047 0.000 1.055 28 S CA 0.000 58.221 58.200 0.035 0.000 1.107 28 S CB 0.000 63.215 63.200 0.026 0.000 0.593 29 L N 0.549 121.798 121.223 0.044 0.000 2.483 29 L HA 0.558 4.898 4.340 0.000 0.000 0.275 29 L C 0.122 177.022 176.870 0.050 0.000 1.220 29 L CA 0.420 55.294 54.840 0.057 0.000 0.833 29 L CB 0.014 42.098 42.059 0.042 0.000 1.102 29 L HN 0.625 nan 8.230 nan 0.000 0.490 30 K N 3.023 123.460 120.400 0.062 0.000 2.394 30 K HA 0.432 4.752 4.320 0.000 0.000 0.260 30 K C -0.853 175.782 176.600 0.058 0.000 0.967 30 K CA -0.819 55.498 56.287 0.050 0.000 0.855 30 K CB 0.838 33.365 32.500 0.046 0.000 1.101 30 K HN 0.593 nan 8.250 nan 0.000 0.433 31 I N 5.445 126.042 120.570 0.046 0.000 2.683 31 I HA -0.015 4.155 4.170 0.000 0.000 0.286 31 I C 0.703 176.846 176.117 0.045 0.000 1.175 31 I CA 0.070 61.400 61.300 0.050 0.000 1.429 31 I CB 0.255 38.276 38.000 0.035 0.000 1.371 31 I HN 0.582 nan 8.210 nan 0.000 0.569 32 I N 6.027 126.630 120.570 0.056 0.000 2.421 32 I HA 0.089 4.259 4.170 0.000 0.000 0.291 32 I C 0.956 177.090 176.117 0.028 0.000 1.089 32 I CA -0.079 61.246 61.300 0.042 0.000 1.354 32 I CB 0.450 38.480 38.000 0.051 0.000 1.413 32 I HN 0.648 nan 8.210 nan 0.000 0.513 33 A N 8.977 131.806 122.820 0.014 0.000 2.498 33 A HA 0.382 4.702 4.320 0.000 0.000 0.239 33 A C -2.198 175.386 177.584 -0.001 0.000 1.068 33 A CA -0.920 51.118 52.037 0.001 0.000 0.766 33 A CB -0.478 18.520 19.000 -0.004 0.000 1.003 33 A HN 0.450 nan 8.150 nan 0.000 0.497 34 P HA 0.391 nan 4.420 nan 0.000 0.271 34 P C -0.057 177.237 177.300 -0.009 0.000 1.218 34 P CA 0.081 63.176 63.100 -0.008 0.000 0.780 34 P CB 0.998 32.684 31.700 -0.022 0.000 0.901 35 T N 0.005 114.555 114.554 -0.006 0.000 2.864 35 T HA 0.202 4.552 4.350 0.000 0.000 0.289 35 T C 0.432 175.127 174.700 -0.008 0.000 1.082 35 T CA -0.306 61.789 62.100 -0.009 0.000 1.009 35 T CB 0.873 69.735 68.868 -0.010 0.000 1.234 35 T HN 0.441 nan 8.240 nan 0.000 0.526 36 D N 0.086 120.480 120.400 -0.009 0.000 2.349 36 D HA 0.034 4.674 4.640 0.000 0.000 0.224 36 D C 0.921 177.217 176.300 -0.006 0.000 1.029 36 D CA 0.585 54.581 54.000 -0.008 0.000 0.879 36 D CB 0.151 40.946 40.800 -0.008 0.000 0.906 36 D HN 0.291 nan 8.370 nan 0.000 0.528 37 K N -0.972 119.423 120.400 -0.007 0.000 2.358 37 K HA 0.185 4.505 4.320 0.000 0.000 0.197 37 K C 0.074 176.673 176.600 -0.002 0.000 1.025 37 K CA 0.105 56.388 56.287 -0.007 0.000 1.104 37 K CB 1.046 33.538 32.500 -0.013 0.000 0.855 37 K HN -0.059 nan 8.250 nan 0.000 0.531 38 T N 0.483 115.038 114.554 0.001 0.000 2.932 38 T HA 0.343 4.693 4.350 0.000 0.000 0.289 38 T C -0.317 174.393 174.700 0.017 0.000 1.039 38 T CA -0.739 61.367 62.100 0.010 0.000 1.024 38 T CB 1.142 70.015 68.868 0.009 0.000 1.090 38 T HN -0.147 nan 8.240 nan 0.000 0.496 39 I N 2.393 122.984 120.570 0.034 0.000 2.948 39 I HA 0.097 4.267 4.170 0.000 0.000 0.290 39 I C 0.775 176.919 176.117 0.045 0.000 1.226 39 I CA 0.637 61.968 61.300 0.053 0.000 1.413 39 I CB 0.732 38.790 38.000 0.097 0.000 1.352 39 I HN 0.609 nan 8.210 nan 0.000 0.597 40 T N 6.683 121.254 114.554 0.029 0.000 2.809 40 T HA 0.339 4.689 4.350 0.000 0.000 0.296 40 T C -2.215 172.422 174.700 -0.105 0.000 1.015 40 T CA -1.178 60.904 62.100 -0.031 0.000 0.954 40 T CB 1.206 70.053 68.868 -0.036 0.000 0.950 40 T HN 0.381 nan 8.240 nan 0.000 0.450 41 P HA 0.172 nan 4.420 nan 0.000 0.268 41 P C 0.296 177.181 177.300 -0.693 0.000 1.204 41 P CA -0.265 62.334 63.100 -0.834 0.000 0.768 41 P CB 0.730 31.901 31.700 -0.882 0.000 0.842 42 S N 1.096 116.345 115.700 -0.752 0.000 2.754 42 S HA 0.553 5.023 4.470 0.000 0.000 0.247 42 S C 0.571 175.012 174.600 -0.264 0.000 1.031 42 S CA 0.087 58.108 58.200 -0.297 0.000 1.014 42 S CB -0.099 63.082 63.200 -0.031 0.000 0.918 42 S HN 0.695 nan 8.310 nan 0.000 0.519 43 G N 1.091 109.540 108.800 -0.586 0.000 2.588 43 G HA2 0.397 4.357 3.960 0.000 0.000 0.281 43 G HA3 0.397 4.357 3.960 0.000 0.000 0.281 43 G C -0.371 174.285 174.900 -0.407 0.000 1.223 43 G CA 0.048 44.967 45.100 -0.302 0.000 0.871 43 G HN 0.397 nan 8.290 nan 0.000 0.492 44 T N -0.414 114.129 114.554 -0.018 0.000 3.624 44 T HA 0.421 4.771 4.350 0.000 0.000 0.231 44 T C -0.018 174.801 174.700 0.198 0.000 0.865 44 T CA -0.106 62.030 62.100 0.060 0.000 0.926 44 T CB -1.088 67.850 68.868 0.117 0.000 1.189 44 T HN 0.696 nan 8.240 nan 0.000 0.640 45 W N -1.694 119.611 121.300 0.008 0.000 2.988 45 W HA 0.754 5.414 4.660 0.000 0.000 0.355 45 W C -1.182 175.346 176.519 0.014 0.000 1.233 45 W CA -1.260 56.093 57.345 0.012 0.000 1.176 45 W CB 0.991 30.462 29.460 0.017 0.000 1.477 45 W HN -0.045 nan 8.180 nan 0.000 0.582 46 S N 0.309 116.226 115.700 0.362 0.000 2.671 46 S HA 0.434 4.904 4.470 0.000 0.000 0.299 46 S C 0.993 175.816 174.600 0.373 0.000 1.116 46 S CA -0.661 57.672 58.200 0.222 0.000 0.912 46 S CB 1.688 64.973 63.200 0.141 0.000 1.130 46 S HN 0.508 nan 8.310 nan 0.000 0.501 47 I N -0.528 120.192 120.570 0.250 0.000 2.761 47 I HA 0.475 4.645 4.170 0.000 0.000 0.261 47 I C 0.801 177.030 176.117 0.187 0.000 1.198 47 I CA 0.533 61.980 61.300 0.244 0.000 1.482 47 I CB -0.304 37.797 38.000 0.169 0.000 1.100 47 I HN 0.614 nan 8.210 nan 0.000 0.445 48 G N 0.565 109.466 108.800 0.169 0.000 2.324 48 G HA2 0.594 4.555 3.960 0.000 0.000 0.293 48 G HA3 0.594 4.555 3.960 0.000 0.000 0.293 48 G C -2.081 172.915 174.900 0.159 0.000 1.297 48 G CA -0.257 44.951 45.100 0.180 0.000 0.853 48 G HN 0.556 nan 8.290 nan 0.000 0.535 49 A N -0.410 122.533 122.820 0.205 0.000 2.486 49 A HA 0.878 5.198 4.320 0.000 0.000 0.300 49 A C -0.375 177.358 177.584 0.249 0.000 1.048 49 A CA -0.505 51.642 52.037 0.183 0.000 0.696 49 A CB 1.882 20.966 19.000 0.141 0.000 1.278 49 A HN 1.182 nan 8.150 nan 0.000 0.405 50 R N 1.341 121.950 120.500 0.182 0.000 2.308 50 R HA 0.641 4.981 4.340 0.000 0.000 0.305 50 R C -0.384 176.049 176.300 0.221 0.000 1.053 50 R CA 0.452 56.670 56.100 0.197 0.000 0.957 50 R CB 0.932 31.301 30.300 0.115 0.000 1.022 50 R HN 1.112 nan 8.270 nan 0.000 0.461 51 A N 4.236 127.246 122.820 0.317 0.000 2.545 51 A HA 0.569 4.889 4.320 0.000 0.000 0.300 51 A C 0.590 178.365 177.584 0.317 0.000 1.252 51 A CA -0.081 52.129 52.037 0.288 0.000 0.753 51 A CB 0.731 19.928 19.000 0.328 0.000 1.144 51 A HN 1.075 nan 8.150 nan 0.000 0.457 52 G N 2.315 111.242 108.800 0.211 0.000 2.634 52 G HA2 -0.373 3.587 3.960 0.000 0.000 0.318 52 G HA3 -0.373 3.587 3.960 0.000 0.000 0.318 52 G C 0.601 175.600 174.900 0.165 0.000 1.207 52 G CA 1.009 46.223 45.100 0.190 0.000 0.987 52 G HN 0.596 nan 8.290 nan 0.000 0.547 53 D N 0.612 121.128 120.400 0.194 0.000 2.333 53 D HA 0.233 4.873 4.640 0.000 0.000 0.208 53 D C 0.970 177.222 176.300 -0.080 0.000 0.984 53 D CA 0.437 54.423 54.000 -0.023 0.000 0.873 53 D CB 0.047 40.772 40.800 -0.125 0.000 0.935 53 D HN 0.217 nan 8.370 nan 0.000 0.521 54 F N 0.314 120.374 119.950 0.183 0.000 2.377 54 F HA 0.353 4.880 4.527 0.000 0.000 0.328 54 F C 0.459 176.329 175.800 0.117 0.000 1.094 54 F CA -0.783 57.299 58.000 0.137 0.000 1.093 54 F CB 1.545 40.604 39.000 0.099 0.000 1.214 54 F HN -0.414 nan 8.300 nan 0.000 0.518 55 V N 3.291 123.323 119.914 0.197 0.000 2.483 55 V HA 0.329 4.449 4.120 0.000 0.000 0.297 55 V C -0.960 175.219 176.094 0.142 0.000 1.027 55 V CA -0.934 61.490 62.300 0.207 0.000 0.855 55 V CB 1.378 33.276 31.823 0.125 0.000 0.995 55 V HN 0.473 nan 8.190 nan 0.000 0.424 56 F N 5.245 125.346 119.950 0.251 0.000 2.361 56 F HA 0.553 5.080 4.527 0.000 0.000 0.364 56 F C 0.200 176.120 175.800 0.200 0.000 1.117 56 F CA -0.694 57.444 58.000 0.229 0.000 1.071 56 F CB 1.181 40.277 39.000 0.160 0.000 1.188 56 F HN 0.210 nan 8.300 nan 0.000 0.464 57 I N 2.999 123.784 120.570 0.358 0.000 2.365 57 I HA 0.267 4.437 4.170 0.000 0.000 0.291 57 I C 0.992 177.246 176.117 0.228 0.000 1.004 57 I CA -0.369 61.092 61.300 0.268 0.000 1.311 57 I CB 0.727 38.888 38.000 0.268 0.000 1.401 57 I HN 0.604 nan 8.210 nan 0.000 0.491 58 G N 4.065 112.973 108.800 0.180 0.000 2.699 58 G HA2 0.321 4.281 3.960 0.000 0.000 0.246 58 G HA3 0.321 4.281 3.960 0.000 0.000 0.246 58 G C 0.481 175.419 174.900 0.063 0.000 1.219 58 G CA -0.393 44.776 45.100 0.115 0.000 0.866 58 G HN 0.838 nan 8.290 nan 0.000 0.572 59 G N -0.219 108.577 108.800 -0.006 0.000 2.272 59 G HA2 0.392 4.352 3.960 0.000 0.000 0.247 59 G HA3 0.392 4.352 3.960 0.000 0.000 0.247 59 G C 0.040 174.922 174.900 -0.031 0.000 1.272 59 G CA -0.221 44.874 45.100 -0.009 0.000 0.921 59 G HN 0.316 nan 8.290 nan 0.000 0.495 60 M N 2.068 121.677 119.600 0.015 0.000 2.456 60 M HA 0.399 4.880 4.480 0.000 0.000 0.324 60 M C -0.037 176.283 176.300 0.033 0.000 1.124 60 M CA -0.754 54.533 55.300 -0.022 0.000 0.959 60 M CB 2.024 34.616 32.600 -0.013 0.000 1.692 60 M HN 0.904 nan 8.290 nan 0.000 0.444 61 H N -1.589 117.446 119.070 -0.058 0.000 2.931 61 H HA 0.715 5.271 4.556 0.000 0.000 0.331 61 H C 0.624 175.935 175.328 -0.028 0.000 1.273 61 H CA -1.098 54.916 56.048 -0.056 0.000 1.171 61 H CB 0.607 30.330 29.762 -0.064 0.000 1.898 61 H HN 0.716 nan 8.280 nan 0.000 0.562 62 G N 0.801 109.654 108.800 0.088 0.000 3.392 62 G HA2 0.200 4.160 3.960 0.000 0.000 0.247 62 G HA3 0.200 4.160 3.960 0.000 0.000 0.247 62 G C -0.071 174.846 174.900 0.028 0.000 1.161 62 G CA 0.142 45.266 45.100 0.041 0.000 1.739 62 G HN 0.858 nan 8.290 nan 0.000 0.619 63 T N -2.311 112.214 114.554 -0.049 0.000 2.918 63 T HA 0.346 4.696 4.350 0.000 0.000 0.283 63 T C -0.256 174.431 174.700 -0.021 0.000 1.001 63 T CA -0.898 61.182 62.100 -0.033 0.000 1.041 63 T CB 2.347 71.156 68.868 -0.098 0.000 1.028 63 T HN 0.071 nan 8.240 nan 0.000 0.511 64 D N 0.515 120.916 120.400 0.002 0.000 2.348 64 D HA 0.064 4.704 4.640 0.000 0.000 0.253 64 D C 1.540 177.843 176.300 0.004 0.000 1.161 64 D CA -0.671 53.333 54.000 0.007 0.000 0.876 64 D CB 1.082 41.890 40.800 0.014 0.000 1.160 64 D HN 0.744 nan 8.370 nan 0.000 0.459 65 R N 2.308 122.810 120.500 0.004 0.000 2.159 65 R HA -0.106 4.234 4.340 0.000 0.000 0.237 65 R C 1.499 177.805 176.300 0.009 0.000 1.131 65 R CA 0.952 57.056 56.100 0.007 0.000 0.982 65 R CB -0.433 29.871 30.300 0.007 0.000 0.868 65 R HN 0.268 nan 8.270 nan 0.000 0.453 66 V N 1.211 121.130 119.914 0.009 0.000 2.331 66 V HA -0.149 3.971 4.120 0.000 0.000 0.242 66 V C 2.543 178.644 176.094 0.011 0.000 1.034 66 V CA 2.085 64.390 62.300 0.008 0.000 1.027 66 V CB -0.125 31.701 31.823 0.006 0.000 0.667 66 V HN 0.663 nan 8.190 nan 0.000 0.457 67 T N -2.705 111.857 114.554 0.014 0.000 3.054 67 T HA 0.239 4.589 4.350 0.000 0.000 0.259 67 T C 1.656 176.371 174.700 0.025 0.000 1.092 67 T CA 1.148 63.258 62.100 0.018 0.000 1.121 67 T CB 0.517 69.396 68.868 0.019 0.000 0.912 67 T HN 1.013 nan 8.240 nan 0.000 0.489 68 G N 1.487 110.303 108.800 0.026 0.000 2.179 68 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 68 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 68 G C 0.093 175.021 174.900 0.046 0.000 0.977 68 G CA 0.162 45.285 45.100 0.038 0.000 0.641 68 G HN 0.607 nan 8.290 nan 0.000 0.533 69 K N 0.238 120.662 120.400 0.039 0.000 2.118 69 K HA 0.555 4.875 4.320 0.000 0.000 0.264 69 K C 0.990 177.618 176.600 0.046 0.000 1.000 69 K CA -0.513 55.801 56.287 0.045 0.000 0.929 69 K CB 0.773 33.294 32.500 0.035 0.000 1.021 69 K HN 0.312 nan 8.250 nan 0.000 0.463 70 M N 1.541 121.175 119.600 0.058 0.000 2.233 70 M HA 0.092 4.572 4.480 0.000 0.000 0.350 70 M C 0.238 176.563 176.300 0.042 0.000 1.176 70 M CA -0.402 54.935 55.300 0.061 0.000 1.150 70 M CB 0.890 33.531 32.600 0.068 0.000 1.530 70 M HN 0.143 nan 8.290 nan 0.000 0.459 71 V N 2.256 122.194 119.914 0.039 0.000 2.904 71 V HA 0.116 4.236 4.120 0.000 0.000 0.305 71 V C -0.056 176.057 176.094 0.032 0.000 1.067 71 V CA -0.433 61.887 62.300 0.033 0.000 1.044 71 V CB 1.579 33.422 31.823 0.033 0.000 1.050 71 V HN 0.725 nan 8.190 nan 0.000 0.475 72 D N 1.641 122.060 120.400 0.031 0.000 2.329 72 D HA 0.555 5.195 4.640 0.000 0.000 0.246 72 D C 0.378 176.700 176.300 0.035 0.000 1.111 72 D CA 1.189 55.208 54.000 0.031 0.000 0.941 72 D CB 1.280 42.097 40.800 0.029 0.000 1.169 72 D HN 1.028 nan 8.370 nan 0.000 0.441 73 G N 1.677 110.501 108.800 0.040 0.000 3.172 73 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 73 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 73 G C 0.459 175.391 174.900 0.054 0.000 1.009 73 G CA -0.498 44.631 45.100 0.048 0.000 0.787 73 G HN 0.361 nan 8.290 nan 0.000 0.559 74 D N 0.559 121.005 120.400 0.077 0.000 2.160 74 D HA -0.147 4.493 4.640 0.000 0.000 0.189 74 D C 2.031 178.379 176.300 0.081 0.000 1.003 74 D CA 1.882 55.940 54.000 0.098 0.000 0.846 74 D CB 0.047 40.956 40.800 0.181 0.000 0.949 74 D HN 0.798 nan 8.370 nan 0.000 0.446 75 E N -0.119 120.135 120.200 0.088 0.000 2.112 75 E HA -0.051 4.299 4.350 0.000 0.000 0.190 75 E C 1.988 178.636 176.600 0.080 0.000 0.979 75 E CA 0.780 57.234 56.400 0.089 0.000 0.814 75 E CB -0.016 29.731 29.700 0.078 0.000 0.762 75 E HN 0.182 nan 8.360 nan 0.000 0.460 76 A N 1.273 124.132 122.820 0.065 0.000 1.940 76 A HA -0.218 4.102 4.320 0.000 0.000 0.219 76 A C 2.174 179.796 177.584 0.064 0.000 1.176 76 A CA 1.730 53.802 52.037 0.059 0.000 0.631 76 A CB -0.510 18.518 19.000 0.046 0.000 0.814 76 A HN 0.152 nan 8.150 nan 0.000 0.446 77 R N -0.154 120.378 120.500 0.053 0.000 2.073 77 R HA -0.000 4.340 4.340 0.000 0.000 0.234 77 R C 1.853 178.190 176.300 0.061 0.000 1.134 77 R CA 1.820 57.944 56.100 0.041 0.000 0.952 77 R CB -0.575 29.727 30.300 0.004 0.000 0.850 77 R HN 0.549 nan 8.270 nan 0.000 0.433 78 I N -0.040 120.581 120.570 0.084 0.000 2.252 78 I HA -0.201 3.969 4.170 0.000 0.000 0.245 78 I C 2.386 178.682 176.117 0.299 0.000 1.102 78 I CA 1.043 62.440 61.300 0.162 0.000 1.385 78 I CB -0.220 37.891 38.000 0.185 0.000 1.064 78 I HN 0.120 nan 8.210 nan 0.000 0.414 79 R N 1.410 122.048 120.500 0.230 0.000 2.103 79 R HA -0.234 4.106 4.340 0.000 0.000 0.242 79 R C 2.229 178.655 176.300 0.210 0.000 1.142 79 R CA 1.767 58.000 56.100 0.222 0.000 0.960 79 R CB -0.538 29.832 30.300 0.117 0.000 0.858 79 R HN 0.081 nan 8.270 nan 0.000 0.439 80 R N 0.009 120.591 120.500 0.137 0.000 2.115 80 R HA 0.014 4.354 4.340 0.000 0.000 0.230 80 R C 2.276 178.627 176.300 0.086 0.000 1.111 80 R CA 1.862 58.018 56.100 0.095 0.000 0.976 80 R CB -0.497 29.838 30.300 0.059 0.000 0.870 80 R HN 0.469 nan 8.270 nan 0.000 0.445 81 M N -0.952 118.697 119.600 0.082 0.000 2.086 81 M HA -0.154 4.326 4.480 0.000 0.000 0.261 81 M C 1.281 177.577 176.300 -0.006 0.000 1.067 81 M CA 1.809 57.109 55.300 0.002 0.000 1.116 81 M CB -0.188 32.376 32.600 -0.060 0.000 1.348 81 M HN 0.154 nan 8.290 nan 0.000 0.407 82 F N 1.231 121.240 119.950 0.097 0.000 2.102 82 F HA -0.249 4.278 4.527 0.000 0.000 0.298 82 F C 2.134 177.989 175.800 0.092 0.000 1.105 82 F CA 1.746 59.825 58.000 0.132 0.000 1.239 82 F CB -0.742 38.356 39.000 0.163 0.000 0.991 82 F HN 0.248 nan 8.300 nan 0.000 0.474 83 D N -0.078 120.465 120.400 0.238 0.000 2.104 83 D HA -0.180 4.460 4.640 0.000 0.000 0.194 83 D C 1.840 178.188 176.300 0.081 0.000 0.994 83 D CA 1.406 55.480 54.000 0.122 0.000 0.830 83 D CB -0.817 40.032 40.800 0.080 0.000 0.959 83 D HN 0.375 nan 8.370 nan 0.000 0.452 84 N N 0.102 118.841 118.700 0.064 0.000 2.069 84 N HA -0.153 4.587 4.740 0.000 0.000 0.191 84 N C 1.917 177.456 175.510 0.047 0.000 1.031 84 N CA 0.849 53.920 53.050 0.035 0.000 0.852 84 N CB -0.114 38.374 38.487 0.002 0.000 1.018 84 N HN 0.128 nan 8.380 nan 0.000 0.423 85 M N 0.911 120.555 119.600 0.074 0.000 2.086 85 M HA -0.150 4.330 4.480 0.000 0.000 0.261 85 M C 1.777 178.139 176.300 0.103 0.000 1.067 85 M CA 1.561 56.928 55.300 0.113 0.000 1.116 85 M CB -0.067 32.625 32.600 0.153 0.000 1.348 85 M HN 0.158 nan 8.290 nan 0.000 0.407 86 L N 0.129 121.427 121.223 0.124 0.000 2.141 86 L HA -0.137 4.203 4.340 0.000 0.000 0.209 86 L C 2.734 179.575 176.870 -0.048 0.000 1.094 86 L CA 0.969 55.837 54.840 0.048 0.000 0.763 86 L CB -0.869 41.234 42.059 0.073 0.000 0.908 86 L HN 0.411 nan 8.230 nan 0.000 0.437 87 A N 0.075 122.886 122.820 -0.016 0.000 1.873 87 A HA -0.142 4.178 4.320 0.000 0.000 0.215 87 A C 2.562 180.118 177.584 -0.046 0.000 1.186 87 A CA 1.588 53.607 52.037 -0.030 0.000 0.616 87 A CB -0.720 18.276 19.000 -0.007 0.000 0.823 87 A HN 0.368 nan 8.150 nan 0.000 0.442 88 A N -0.047 122.755 122.820 -0.029 0.000 1.908 88 A HA 0.100 4.420 4.320 0.000 0.000 0.218 88 A C 2.512 180.034 177.584 -0.103 0.000 1.181 88 A CA 2.330 54.350 52.037 -0.027 0.000 0.627 88 A CB -1.058 17.956 19.000 0.023 0.000 0.818 88 A HN 1.064 nan 8.150 nan 0.000 0.445 89 A N -0.667 122.020 122.820 -0.222 0.000 1.877 89 A HA -0.183 4.137 4.320 0.000 0.000 0.216 89 A C 2.088 179.489 177.584 -0.305 0.000 1.186 89 A CA 1.795 53.552 52.037 -0.467 0.000 0.620 89 A CB -0.522 17.826 19.000 -1.087 0.000 0.822 89 A HN 0.519 nan 8.150 nan 0.000 0.443 90 E N 0.485 120.555 120.200 -0.216 0.000 2.153 90 E HA -0.151 4.199 4.350 0.000 0.000 0.194 90 E C 1.993 178.536 176.600 -0.095 0.000 0.988 90 E CA 1.174 57.492 56.400 -0.138 0.000 0.811 90 E CB -0.296 29.343 29.700 -0.101 0.000 0.746 90 E HN 0.473 nan 8.360 nan 0.000 0.466 91 A N 0.293 123.065 122.820 -0.079 0.000 2.172 91 A HA 0.074 4.394 4.320 0.000 0.000 0.216 91 A C 1.954 179.511 177.584 -0.045 0.000 1.154 91 A CA 1.355 53.362 52.037 -0.050 0.000 0.701 91 A CB -0.199 18.782 19.000 -0.031 0.000 0.789 91 A HN 0.267 nan 8.150 nan 0.000 0.465 92 A N -2.344 120.436 122.820 -0.066 0.000 2.470 92 A HA 0.484 4.804 4.320 0.000 0.000 0.251 92 A C 1.469 179.017 177.584 -0.060 0.000 1.245 92 A CA 0.910 52.920 52.037 -0.045 0.000 0.932 92 A CB -0.384 18.600 19.000 -0.026 0.000 1.037 92 A HN 1.725 nan 8.150 nan 0.000 0.522 93 G N -1.649 107.103 108.800 -0.080 0.000 2.157 93 G HA2 0.153 4.113 3.960 0.000 0.000 0.239 93 G HA3 0.153 4.113 3.960 0.000 0.000 0.239 93 G C 0.339 175.181 174.900 -0.096 0.000 0.982 93 G CA 0.171 45.225 45.100 -0.077 0.000 0.650 93 G HN 1.605 nan 8.290 nan 0.000 0.527 94 A N 0.019 122.754 122.820 -0.143 0.000 2.312 94 A HA 0.947 5.267 4.320 0.000 0.000 0.328 94 A C 0.590 178.081 177.584 -0.155 0.000 1.158 94 A CA 0.745 52.694 52.037 -0.147 0.000 0.821 94 A CB 1.043 19.897 19.000 -0.243 0.000 1.170 94 A HN 1.591 nan 8.150 nan 0.000 0.490 95 T N -1.386 113.151 114.554 -0.029 0.000 2.938 95 T HA 0.391 4.741 4.350 0.000 0.000 0.285 95 T C 1.011 175.819 174.700 0.180 0.000 1.028 95 T CA -0.192 61.910 62.100 0.004 0.000 1.005 95 T CB 1.214 70.083 68.868 0.001 0.000 1.157 95 T HN 0.757 nan 8.240 nan 0.000 0.550 96 K N -0.021 120.454 120.400 0.125 0.000 2.281 96 K HA -0.049 4.271 4.320 0.000 0.000 0.203 96 K C 1.831 178.663 176.600 0.386 0.000 1.046 96 K CA 1.366 57.787 56.287 0.223 0.000 0.938 96 K CB -0.596 31.688 32.500 -0.359 0.000 0.737 96 K HN 0.584 nan 8.250 nan 0.000 0.458 97 A N 1.244 124.205 122.820 0.236 0.000 2.218 97 A HA 0.010 4.330 4.320 0.000 0.000 0.209 97 A C 0.662 178.384 177.584 0.229 0.000 1.168 97 A CA 0.574 52.755 52.037 0.240 0.000 0.804 97 A CB 0.118 19.187 19.000 0.115 0.000 0.834 97 A HN 0.317 nan 8.150 nan 0.000 0.482 98 D N 0.474 121.047 120.400 0.288 0.000 2.340 98 D HA 0.268 4.908 4.640 0.000 0.000 0.217 98 D C 0.621 177.073 176.300 0.254 0.000 1.081 98 D CA 0.454 54.622 54.000 0.280 0.000 0.842 98 D CB 0.155 41.125 40.800 0.284 0.000 0.934 98 D HN 0.369 nan 8.370 nan 0.000 0.511 99 A N 0.981 123.878 122.820 0.129 0.000 2.451 99 A HA 0.282 4.602 4.320 0.000 0.000 0.266 99 A C 1.447 178.925 177.584 -0.177 0.000 1.119 99 A CA -0.312 51.521 52.037 -0.340 0.000 0.786 99 A CB 0.404 19.234 19.000 -0.283 0.000 1.061 99 A HN 0.098 nan 8.150 nan 0.000 0.503 100 V N 0.397 120.195 119.914 -0.193 0.000 3.565 100 V HA 0.410 4.530 4.120 0.000 0.000 0.260 100 V C 0.673 176.698 176.094 -0.115 0.000 1.231 100 V CA 0.728 62.975 62.300 -0.089 0.000 1.100 100 V CB -0.625 31.200 31.823 0.002 0.000 0.807 100 V HN 0.813 nan 8.190 nan 0.000 0.454 101 R N 0.154 120.548 120.500 -0.177 0.000 2.561 101 R HA 0.612 4.952 4.340 0.000 0.000 0.266 101 R C -2.206 173.996 176.300 -0.162 0.000 1.091 101 R CA -0.692 55.324 56.100 -0.141 0.000 0.927 101 R CB 2.031 32.281 30.300 -0.084 0.000 1.240 101 R HN 0.368 nan 8.270 nan 0.000 0.449 102 L N 3.225 124.364 121.223 -0.141 0.000 2.349 102 L HA 0.491 4.831 4.340 0.000 0.000 0.278 102 L C -0.595 176.189 176.870 -0.143 0.000 0.996 102 L CA -0.799 53.971 54.840 -0.117 0.000 0.825 102 L CB 2.428 44.435 42.059 -0.086 0.000 1.243 102 L HN 0.635 nan 8.230 nan 0.000 0.412 103 T N 2.430 116.884 114.554 -0.168 0.000 2.821 103 T HA 0.386 4.736 4.350 0.000 0.000 0.307 103 T C -0.071 174.319 174.700 -0.516 0.000 1.034 103 T CA -0.438 61.447 62.100 -0.357 0.000 0.953 103 T CB 1.303 69.967 68.868 -0.341 0.000 0.968 103 T HN 0.164 nan 8.240 nan 0.000 0.462 104 V N 4.529 124.165 119.914 -0.464 0.000 2.364 104 V HA 0.454 4.574 4.120 0.000 0.000 0.272 104 V C -0.476 175.335 176.094 -0.470 0.000 1.036 104 V CA -0.853 61.241 62.300 -0.343 0.000 0.880 104 V CB -0.150 31.588 31.823 -0.142 0.000 0.991 104 V HN 0.734 nan 8.190 nan 0.000 0.460 105 F N 4.905 124.833 119.950 -0.036 0.000 2.404 105 F HA 0.701 5.228 4.527 -0.000 0.000 0.354 105 F C 0.332 176.115 175.800 -0.028 0.000 1.122 105 F CA -0.726 57.258 58.000 -0.028 0.000 1.080 105 F CB 1.616 40.592 39.000 -0.039 0.000 1.131 105 F HN 0.447 nan 8.300 nan 0.000 0.471 106 V N -0.195 119.808 119.914 0.149 0.000 3.164 106 V HA 0.577 4.697 4.120 0.000 0.000 0.313 106 V C 0.050 176.228 176.094 0.140 0.000 1.188 106 V CA -0.497 61.872 62.300 0.116 0.000 1.058 106 V CB 1.696 33.613 31.823 0.156 0.000 1.110 106 V HN 0.684 nan 8.190 nan 0.000 0.453 107 T N 0.264 114.924 114.554 0.176 0.000 3.015 107 T HA 0.247 4.597 4.350 0.000 0.000 0.250 107 T C -0.158 174.659 174.700 0.195 0.000 1.057 107 T CA 1.236 63.434 62.100 0.163 0.000 1.066 107 T CB -0.276 68.670 68.868 0.129 0.000 0.959 107 T HN 0.918 nan 8.240 nan 0.000 0.488 108 D N 0.736 121.304 120.400 0.280 0.000 2.337 108 D HA 0.159 4.799 4.640 0.000 0.000 0.238 108 D C 0.879 177.211 176.300 0.055 0.000 1.331 108 D CA -0.262 53.793 54.000 0.092 0.000 0.967 108 D CB 0.792 41.560 40.800 -0.054 0.000 1.382 108 D HN -0.084 nan 8.370 nan 0.000 0.549 109 V N 3.749 123.698 119.914 0.059 0.000 2.332 109 V HA -0.237 3.883 4.120 0.000 0.000 0.248 109 V C 2.253 178.336 176.094 -0.019 0.000 1.055 109 V CA 2.889 65.214 62.300 0.042 0.000 1.038 109 V CB -0.376 31.464 31.823 0.029 0.000 0.651 109 V HN 0.631 nan 8.190 nan 0.000 0.450 110 A N -0.764 122.025 122.820 -0.051 0.000 1.948 110 A HA -0.321 3.999 4.320 0.000 0.000 0.220 110 A C 2.330 179.835 177.584 -0.132 0.000 1.177 110 A CA 2.510 54.502 52.037 -0.075 0.000 0.636 110 A CB -0.557 18.401 19.000 -0.070 0.000 0.815 110 A HN 0.641 nan 8.150 nan 0.000 0.449 111 K N -2.357 117.888 120.400 -0.259 0.000 2.098 111 K HA -0.025 4.295 4.320 0.000 0.000 0.203 111 K C 1.384 177.732 176.600 -0.421 0.000 1.051 111 K CA 1.134 57.149 56.287 -0.454 0.000 0.957 111 K CB -0.110 31.897 32.500 -0.822 0.000 0.738 111 K HN 0.511 nan 8.250 nan 0.000 0.447 112 Y N -0.084 120.227 120.300 0.018 0.000 2.497 112 Y HA 0.241 4.791 4.550 0.000 0.000 0.265 112 Y C 2.008 177.924 175.900 0.027 0.000 1.111 112 Y CA -0.200 57.917 58.100 0.029 0.000 1.288 112 Y CB -0.002 38.481 38.460 0.037 0.000 1.082 112 Y HN -0.037 nan 8.280 nan 0.000 0.536 113 R N 1.011 121.579 120.500 0.114 0.000 2.083 113 R HA -0.137 4.203 4.340 0.000 0.000 0.237 113 R C -0.849 175.480 176.300 0.048 0.000 1.137 113 R CA 1.728 57.868 56.100 0.066 0.000 0.951 113 R CB -1.281 29.030 30.300 0.018 0.000 0.851 113 R HN 0.227 nan 8.270 nan 0.000 0.434 114 P HA -0.073 nan 4.420 nan 0.000 0.220 114 P C 1.455 178.784 177.300 0.048 0.000 1.148 114 P CA 0.990 64.102 63.100 0.020 0.000 0.803 114 P CB -0.025 31.677 31.700 0.004 0.000 0.782 115 V N 0.016 119.989 119.914 0.099 0.000 2.283 115 V HA -0.164 3.956 4.120 0.000 0.000 0.243 115 V C 2.756 178.921 176.094 0.118 0.000 1.039 115 V CA 1.498 63.873 62.300 0.125 0.000 1.016 115 V CB -1.330 30.616 31.823 0.205 0.000 0.650 115 V HN -0.072 nan 8.190 nan 0.000 0.449 116 V N 1.073 121.076 119.914 0.148 0.000 2.324 116 V HA -0.304 3.816 4.120 0.000 0.000 0.250 116 V C 2.414 178.534 176.094 0.043 0.000 1.060 116 V CA 2.320 64.719 62.300 0.165 0.000 1.042 116 V CB -0.995 30.942 31.823 0.189 0.000 0.650 116 V HN 0.568 nan 8.190 nan 0.000 0.450 117 N N 0.542 119.246 118.700 0.006 0.000 2.025 117 N HA -0.223 4.517 4.740 0.000 0.000 0.194 117 N C 1.833 177.317 175.510 -0.045 0.000 1.044 117 N CA 1.989 55.004 53.050 -0.059 0.000 0.851 117 N CB -0.512 37.938 38.487 -0.062 0.000 1.036 117 N HN 0.559 nan 8.380 nan 0.000 0.422 118 K N 1.084 121.481 120.400 -0.005 0.000 2.063 118 K HA -0.044 4.276 4.320 0.000 0.000 0.208 118 K C 1.762 178.364 176.600 0.003 0.000 1.048 118 K CA 1.023 57.315 56.287 0.007 0.000 0.928 118 K CB -0.385 32.130 32.500 0.025 0.000 0.713 118 K HN -0.045 nan 8.250 nan 0.000 0.442 119 V N 1.289 121.200 119.914 -0.006 0.000 2.427 119 V HA -0.225 3.895 4.120 0.000 0.000 0.248 119 V C 2.422 178.445 176.094 -0.118 0.000 1.051 119 V CA 1.957 64.227 62.300 -0.050 0.000 1.048 119 V CB -0.511 31.296 31.823 -0.026 0.000 0.666 119 V HN 0.443 nan 8.190 nan 0.000 0.456 120 Q N -0.419 119.301 119.800 -0.134 0.000 2.119 120 Q HA -0.199 4.141 4.340 0.000 0.000 0.201 120 Q C 2.357 178.483 176.000 0.210 0.000 0.972 120 Q CA 1.232 57.047 55.803 0.020 0.000 0.847 120 Q CB -0.144 28.520 28.738 -0.122 0.000 0.903 120 Q HN 0.577 nan 8.270 nan 0.000 0.433 121 K N 0.506 120.968 120.400 0.104 0.000 2.103 121 K HA -0.169 4.151 4.320 0.000 0.000 0.207 121 K C 1.479 178.159 176.600 0.135 0.000 1.048 121 K CA 1.339 57.724 56.287 0.163 0.000 0.930 121 K CB 0.090 32.640 32.500 0.084 0.000 0.716 121 K HN 0.149 nan 8.250 nan 0.000 0.444 122 D N 0.406 120.847 120.400 0.069 0.000 2.178 122 D HA -0.085 4.555 4.640 0.000 0.000 0.202 122 D C 1.767 178.068 176.300 0.002 0.000 0.974 122 D CA 0.997 55.014 54.000 0.028 0.000 0.841 122 D CB 0.107 40.909 40.800 0.003 0.000 0.953 122 D HN 0.216 nan 8.370 nan 0.000 0.478 123 I N -1.152 119.421 120.570 0.004 0.000 2.556 123 I HA -0.067 4.103 4.170 0.000 0.000 0.251 123 I C 1.829 177.829 176.117 -0.195 0.000 1.105 123 I CA 0.350 61.550 61.300 -0.167 0.000 1.436 123 I CB 0.214 38.006 38.000 -0.347 0.000 1.139 123 I HN 0.049 nan 8.210 nan 0.000 0.438 124 W N 1.718 123.028 121.300 0.016 0.000 3.197 124 W HA 0.238 4.898 4.660 0.000 0.000 0.274 124 W C 1.491 177.983 176.519 -0.045 0.000 1.297 124 W CA 0.932 58.279 57.345 0.004 0.000 1.662 124 W CB -0.157 29.357 29.460 0.090 0.000 1.106 124 W HN 0.283 nan 8.180 nan 0.000 0.663 125 G N 2.652 111.556 108.800 0.173 0.000 2.583 125 G HA2 -0.414 3.546 3.960 0.000 0.000 0.292 125 G HA3 -0.414 3.546 3.960 0.000 0.000 0.292 125 G C 0.492 175.479 174.900 0.146 0.000 1.203 125 G CA 0.977 46.139 45.100 0.104 0.000 0.987 125 G HN 0.226 nan 8.290 nan 0.000 0.554 126 D N 1.835 122.259 120.400 0.040 0.000 2.328 126 D HA 0.468 5.108 4.640 0.000 0.000 0.226 126 D C 1.289 177.423 176.300 -0.277 0.000 1.066 126 D CA 1.479 55.501 54.000 0.037 0.000 0.861 126 D CB -0.083 40.737 40.800 0.033 0.000 0.912 126 D HN 2.184 nan 8.370 nan 0.000 0.521 127 G N 0.761 109.206 108.800 -0.592 0.000 2.409 127 G HA2 -0.023 3.937 3.960 0.000 0.000 0.421 127 G HA3 -0.023 3.937 3.960 0.000 0.000 0.421 127 G C -2.618 172.073 174.900 -0.349 0.000 1.259 127 G CA -0.569 43.934 45.100 -0.995 0.000 1.011 127 G HN 0.252 nan 8.290 nan 0.000 0.497 128 P HA 0.550 nan 4.420 nan 0.000 0.274 128 P C -1.186 175.909 177.300 -0.341 0.000 1.231 128 P CA -0.040 62.882 63.100 -0.298 0.000 0.790 128 P CB 0.393 32.033 31.700 -0.099 0.000 0.951 129 Y N 0.818 121.047 120.300 -0.118 0.000 2.387 129 Y HA 0.425 4.975 4.550 0.000 0.000 0.330 129 Y C -1.459 174.243 175.900 -0.330 0.000 1.133 129 Y CA -2.225 55.667 58.100 -0.347 0.000 1.152 129 Y CB -0.247 38.024 38.460 -0.314 0.000 1.215 129 Y HN 0.317 nan 8.280 nan 0.000 0.466 130 P HA 0.242 nan 4.420 nan 0.000 0.274 130 P C -2.650 174.546 177.300 -0.172 0.000 1.237 130 P CA -1.486 61.484 63.100 -0.217 0.000 0.793 130 P CB -0.043 31.487 31.700 -0.283 0.000 0.977 131 P HA 0.240 nan 4.420 nan 0.000 0.268 131 P C -0.359 176.863 177.300 -0.130 0.000 1.205 131 P CA 0.130 63.166 63.100 -0.106 0.000 0.771 131 P CB 0.513 32.164 31.700 -0.081 0.000 0.858 132 R N 0.736 121.163 120.500 -0.122 0.000 2.604 132 R HA 0.632 4.972 4.340 0.000 0.000 0.270 132 R C -1.677 174.549 176.300 -0.123 0.000 1.052 132 R CA -0.534 55.485 56.100 -0.134 0.000 0.902 132 R CB 1.752 31.961 30.300 -0.151 0.000 1.233 132 R HN 0.459 nan 8.270 nan 0.000 0.455 133 T N 2.372 116.839 114.554 -0.145 0.000 2.879 133 T HA 0.471 4.822 4.350 0.000 0.000 0.290 133 T C -1.470 173.111 174.700 -0.199 0.000 0.993 133 T CA -0.464 61.545 62.100 -0.151 0.000 0.975 133 T CB 1.290 70.075 68.868 -0.139 0.000 0.981 133 T HN 0.236 nan 8.240 nan 0.000 0.439 134 V N 7.082 126.907 119.914 -0.149 0.000 2.334 134 V HA 0.558 4.678 4.120 0.000 0.000 0.281 134 V C -0.414 175.619 176.094 -0.102 0.000 1.016 134 V CA -0.636 61.582 62.300 -0.137 0.000 0.832 134 V CB 0.817 32.600 31.823 -0.067 0.000 0.999 134 V HN 0.784 nan 8.190 nan 0.000 0.439 135 L N 3.534 124.687 121.223 -0.118 0.000 2.333 135 L HA 0.643 4.983 4.340 0.000 0.000 0.269 135 L C -0.109 176.794 176.870 0.056 0.000 1.010 135 L CA -0.597 54.234 54.840 -0.015 0.000 0.818 135 L CB 1.551 43.626 42.059 0.026 0.000 1.306 135 L HN 0.512 nan 8.230 nan 0.000 0.430 136 Q N 0.862 120.701 119.800 0.065 0.000 2.306 136 Q HA 0.678 5.018 4.340 0.000 0.000 0.241 136 Q C -1.379 174.680 176.000 0.099 0.000 0.948 136 Q CA -0.360 55.493 55.803 0.084 0.000 0.886 136 Q CB 1.874 30.647 28.738 0.058 0.000 1.227 136 Q HN 0.554 nan 8.270 nan 0.000 0.457 137 V N 3.829 123.800 119.914 0.094 0.000 3.120 137 V HA 0.279 4.399 4.120 0.000 0.000 0.303 137 V C -2.184 173.933 176.094 0.037 0.000 1.238 137 V CA -1.297 61.046 62.300 0.071 0.000 1.008 137 V CB 2.365 34.249 31.823 0.100 0.000 1.064 137 V HN 0.839 nan 8.190 nan 0.000 0.434 138 P HA 0.309 nan 4.420 nan 0.000 0.217 138 P C -0.370 176.925 177.300 -0.008 0.000 1.153 138 P CA 0.697 63.800 63.100 0.006 0.000 0.843 138 P CB 0.387 32.085 31.700 -0.003 0.000 0.794 139 A N -0.838 121.963 122.820 -0.031 0.000 2.475 139 A HA 0.726 5.046 4.320 0.000 0.000 0.301 139 A C -1.237 176.295 177.584 -0.087 0.000 1.059 139 A CA -0.537 51.470 52.037 -0.051 0.000 0.710 139 A CB 0.849 19.820 19.000 -0.049 0.000 1.288 139 A HN -0.020 nan 8.150 nan 0.000 0.408 140 L N 0.242 121.398 121.223 -0.111 0.000 2.283 140 L HA 0.407 4.747 4.340 0.000 0.000 0.259 140 L C -0.752 175.990 176.870 -0.213 0.000 1.027 140 L CA -1.247 53.491 54.840 -0.171 0.000 0.828 140 L CB 1.678 43.630 42.059 -0.179 0.000 1.380 140 L HN 0.682 nan 8.230 nan 0.000 0.425 141 D N 1.513 121.741 120.400 -0.287 0.000 2.982 141 D HA -0.111 4.529 4.640 0.000 0.000 0.222 141 D C 0.749 176.847 176.300 -0.335 0.000 1.124 141 D CA 1.154 54.953 54.000 -0.336 0.000 0.810 141 D CB 0.199 40.691 40.800 -0.513 0.000 1.152 141 D HN 0.544 nan 8.370 nan 0.000 0.538 142 Q N 1.353 121.054 119.800 -0.165 0.000 2.324 142 Q HA -0.289 4.051 4.340 0.000 0.000 0.200 142 Q C 1.006 176.957 176.000 -0.082 0.000 0.645 142 Q CA 1.662 57.409 55.803 -0.094 0.000 1.377 142 Q CB -1.211 27.495 28.738 -0.053 0.000 1.486 142 Q HN 0.993 nan 8.270 nan 0.000 0.796 143 G N -0.181 108.556 108.800 -0.105 0.000 2.141 143 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 143 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 143 G C -0.175 174.679 174.900 -0.077 0.000 0.982 143 G CA 0.172 45.230 45.100 -0.070 0.000 0.662 143 G HN 0.492 nan 8.290 nan 0.000 0.527 144 D N -0.024 120.295 120.400 -0.134 0.000 2.362 144 D HA 0.235 4.875 4.640 0.000 0.000 0.238 144 D C 2.190 178.418 176.300 -0.120 0.000 1.212 144 D CA 0.379 54.301 54.000 -0.131 0.000 0.902 144 D CB 0.434 41.100 40.800 -0.223 0.000 1.180 144 D HN 0.537 nan 8.370 nan 0.000 0.445 145 I N -1.315 119.168 120.570 -0.145 0.000 3.603 145 I HA 0.367 4.537 4.170 0.000 0.000 0.297 145 I C 0.274 176.254 176.117 -0.228 0.000 1.269 145 I CA 0.045 61.208 61.300 -0.228 0.000 1.361 145 I CB 0.267 37.978 38.000 -0.482 0.000 1.063 145 I HN 0.194 nan 8.210 nan 0.000 0.448 146 A N 0.967 123.699 122.820 -0.147 0.000 2.555 146 A HA 0.680 5.000 4.320 0.000 0.000 0.297 146 A C -1.176 176.394 177.584 -0.023 0.000 1.060 146 A CA -0.464 51.526 52.037 -0.079 0.000 0.710 146 A CB 1.310 20.243 19.000 -0.112 0.000 1.282 146 A HN 0.361 nan 8.150 nan 0.000 0.399 147 E N 1.143 121.368 120.200 0.041 0.000 2.340 147 E HA 0.758 5.108 4.350 0.000 0.000 0.273 147 E C -1.761 174.918 176.600 0.131 0.000 0.891 147 E CA -0.571 55.877 56.400 0.079 0.000 0.757 147 E CB 2.085 31.809 29.700 0.041 0.000 1.231 147 E HN 0.764 nan 8.360 nan 0.000 0.439 148 I N 2.160 122.766 120.570 0.061 0.000 2.647 148 I HA 0.399 4.569 4.170 0.000 0.000 0.295 148 I C -1.693 174.471 176.117 0.079 0.000 1.078 148 I CA -0.708 60.593 61.300 0.002 0.000 1.048 148 I CB 1.827 39.684 38.000 -0.238 0.000 1.239 148 I HN 0.468 nan 8.210 nan 0.000 0.421 149 D N 5.501 125.961 120.400 0.099 0.000 2.408 149 D HA 0.586 5.226 4.640 0.000 0.000 0.243 149 D C -0.380 175.969 176.300 0.082 0.000 1.075 149 D CA 0.001 54.081 54.000 0.133 0.000 0.832 149 D CB 2.100 43.022 40.800 0.203 0.000 1.162 149 D HN 0.697 nan 8.370 nan 0.000 0.515 150 G N 0.691 109.576 108.800 0.142 0.000 2.513 150 G HA2 0.587 4.547 3.960 0.000 0.000 0.317 150 G HA3 0.587 4.547 3.960 0.000 0.000 0.317 150 G C -0.693 174.288 174.900 0.134 0.000 1.277 150 G CA -0.512 44.652 45.100 0.106 0.000 0.955 150 G HN 0.253 nan 8.290 nan 0.000 0.484 151 T N 1.427 115.901 114.554 -0.133 0.000 2.841 151 T HA 0.607 4.957 4.350 0.000 0.000 0.285 151 T C -1.207 173.349 174.700 -0.239 0.000 0.991 151 T CA -0.168 61.866 62.100 -0.110 0.000 0.966 151 T CB 1.006 69.776 68.868 -0.164 0.000 0.962 151 T HN 0.296 nan 8.240 nan 0.000 0.438 152 F N 1.666 121.599 119.950 -0.028 0.000 2.577 152 F HA 0.576 5.103 4.527 0.000 0.000 0.318 152 F C -0.638 175.176 175.800 0.022 0.000 1.065 152 F CA -1.347 56.674 58.000 0.035 0.000 0.929 152 F CB 1.490 40.510 39.000 0.034 0.000 1.237 152 F HN 0.503 nan 8.300 nan 0.000 0.468 153 Y N 2.025 122.311 120.300 -0.024 0.000 2.345 153 Y HA 0.707 5.257 4.550 0.000 0.000 0.331 153 Y C -0.846 174.953 175.900 -0.169 0.000 0.959 153 Y CA -1.576 56.316 58.100 -0.346 0.000 1.204 153 Y CB 1.283 39.509 38.460 -0.390 0.000 1.135 153 Y HN 0.635 nan 8.280 nan 0.000 0.477 154 A N 8.180 130.713 122.820 -0.478 0.000 3.216 154 A HA 0.514 4.834 4.320 0.000 0.000 0.321 154 A C -2.900 174.424 177.584 -0.433 0.000 1.042 154 A CA -1.486 50.325 52.037 -0.375 0.000 0.838 154 A CB -0.229 18.680 19.000 -0.150 0.000 1.136 154 A HN 0.567 nan 8.150 nan 0.000 0.483 155 P HA 0.257 nan 4.420 nan 0.000 0.265 155 P C 0.498 177.668 177.300 -0.215 0.000 1.187 155 P CA 0.508 63.356 63.100 -0.420 0.000 0.766 155 P CB 0.816 32.271 31.700 -0.408 0.000 0.820 156 A N 0.000 122.741 122.820 -0.131 0.000 2.254 156 A HA 0.000 4.320 4.320 0.000 0.000 0.244 156 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 156 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486