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 3bbx_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 K N 2.089 122.508 120.400 0.032 0.000 2.395 2 K HA 0.191 4.511 4.320 0.000 0.000 0.283 2 K C 0.171 176.816 176.600 0.076 0.000 1.068 2 K CA 0.236 56.548 56.287 0.042 0.000 1.039 2 K CB -0.475 32.045 32.500 0.033 0.000 0.924 2 K HN 0.723 nan 8.250 nan 0.000 0.468 3 T N 3.354 117.954 114.554 0.076 0.000 2.780 3 T HA 0.525 4.875 4.350 0.000 0.000 0.294 3 T C -0.822 173.996 174.700 0.196 0.000 0.949 3 T CA -0.447 61.709 62.100 0.093 0.000 1.074 3 T CB -0.238 68.660 68.868 0.050 0.000 0.910 3 T HN 0.458 nan 8.240 nan 0.000 0.501 4 F N 2.844 122.783 119.950 -0.018 0.000 2.612 4 F HA 0.249 4.776 4.527 0.000 0.000 0.306 4 F C -0.911 174.883 175.800 -0.010 0.000 0.981 4 F CA -0.644 57.343 58.000 -0.022 0.000 1.037 4 F CB 0.224 39.213 39.000 -0.019 0.000 1.301 4 F HN 0.571 nan 8.300 nan 0.000 0.554 5 T N 5.482 119.721 114.554 -0.525 0.000 2.910 5 T HA 0.712 5.062 4.350 0.000 0.000 0.293 5 T C 0.736 175.139 174.700 -0.495 0.000 1.015 5 T CA 0.423 62.321 62.100 -0.337 0.000 1.094 5 T CB 1.330 70.031 68.868 -0.279 0.000 0.968 5 T HN 0.875 nan 8.240 nan 0.000 0.521 6 A N 2.577 125.344 122.820 -0.089 0.000 2.227 6 A HA 0.373 4.693 4.320 0.000 0.000 0.279 6 A C 0.514 178.123 177.584 0.041 0.000 1.367 6 A CA 0.006 52.099 52.037 0.093 0.000 0.824 6 A CB 0.059 19.140 19.000 0.135 0.000 1.214 6 A HN 0.751 nan 8.150 nan 0.000 0.514 7 K N -0.101 120.382 120.400 0.137 0.000 2.579 7 K HA 0.438 4.758 4.320 0.000 0.000 0.225 7 K C -2.525 174.111 176.600 0.061 0.000 0.992 7 K CA -1.407 54.941 56.287 0.101 0.000 1.018 7 K CB 0.858 33.445 32.500 0.145 0.000 1.249 7 K HN 0.257 nan 8.250 nan 0.000 0.489 8 P HA -0.095 nan 4.420 nan 0.000 0.259 8 P C -1.234 176.050 177.300 -0.027 0.000 1.307 8 P CA 0.243 63.342 63.100 -0.000 0.000 0.768 8 P CB -0.138 31.548 31.700 -0.023 0.000 1.199 9 E N 0.940 121.134 120.200 -0.011 0.000 2.613 9 E HA -0.187 4.163 4.350 0.000 0.000 0.161 9 E C -0.552 176.015 176.600 -0.056 0.000 1.664 9 E CA 0.462 56.852 56.400 -0.017 0.000 0.661 9 E CB -1.819 27.875 29.700 -0.011 0.000 1.098 9 E HN 0.460 nan 8.360 nan 0.000 0.364 10 T N -0.602 113.909 114.554 -0.071 0.000 3.287 10 T HA -0.266 4.084 4.350 0.000 0.000 0.428 10 T C 0.965 175.555 174.700 -0.183 0.000 0.770 10 T CA 0.737 62.767 62.100 -0.118 0.000 2.165 10 T CB -2.008 66.817 68.868 -0.072 0.000 1.677 10 T HN 0.948 nan 8.240 nan 0.000 0.633 11 V N 1.424 121.164 119.914 -0.291 0.000 2.223 11 V HA -0.118 4.002 4.120 0.000 0.000 0.246 11 V C 1.316 177.224 176.094 -0.311 0.000 1.045 11 V CA 2.318 64.420 62.300 -0.331 0.000 1.004 11 V CB -0.407 31.079 31.823 -0.562 0.000 0.641 11 V HN 1.266 nan 8.190 nan 0.000 0.457 12 K N 0.190 120.322 120.400 -0.445 0.000 2.221 12 K HA 0.640 4.960 4.320 0.000 0.000 0.243 12 K C -0.665 175.784 176.600 -0.252 0.000 0.968 12 K CA -0.683 55.429 56.287 -0.293 0.000 0.846 12 K CB 1.317 33.678 32.500 -0.232 0.000 1.141 12 K HN 0.315 nan 8.250 nan 0.000 0.434 13 R N 1.328 121.678 120.500 -0.250 0.000 2.507 13 R HA 0.237 4.577 4.340 0.000 0.000 0.298 13 R C -1.420 174.605 176.300 -0.458 0.000 1.087 13 R CA -0.755 55.210 56.100 -0.225 0.000 0.917 13 R CB 1.265 31.473 30.300 -0.153 0.000 1.173 13 R HN 0.734 nan 8.270 nan 0.000 0.472 14 D N 3.746 123.900 120.400 -0.411 0.000 2.316 14 D HA 0.101 4.741 4.640 0.000 0.000 0.245 14 D C 0.063 175.926 176.300 -0.729 0.000 1.171 14 D CA 0.033 53.551 54.000 -0.803 0.000 0.856 14 D CB 0.580 41.178 40.800 -0.337 0.000 1.090 14 D HN 0.271 nan 8.370 nan 0.000 0.476 15 W N 2.847 123.929 121.300 -0.363 0.000 2.218 15 W HA 0.445 5.105 4.660 0.000 0.000 0.326 15 W C -0.454 175.509 176.519 -0.927 0.000 1.276 15 W CA -0.774 56.330 57.345 -0.401 0.000 1.210 15 W CB -0.157 29.284 29.460 -0.032 0.000 1.143 15 W HN 0.304 nan 8.180 nan 0.000 0.563 16 Y N -0.442 119.869 120.300 0.018 0.000 2.670 16 Y HA 0.466 5.016 4.550 0.000 0.000 0.334 16 Y C -0.606 175.252 175.900 -0.071 0.000 1.185 16 Y CA -1.432 56.675 58.100 0.012 0.000 1.053 16 Y CB 2.029 40.480 38.460 -0.015 0.000 1.298 16 Y HN 0.061 nan 8.280 nan 0.000 0.459 17 V N 2.896 122.905 119.914 0.157 0.000 2.462 17 V HA 0.347 4.467 4.120 0.000 0.000 0.288 17 V C -0.148 175.979 176.094 0.056 0.000 1.020 17 V CA -0.888 61.451 62.300 0.065 0.000 0.857 17 V CB 1.106 32.942 31.823 0.021 0.000 1.013 17 V HN 0.687 nan 8.190 nan 0.000 0.431 18 V N 2.205 122.143 119.914 0.041 0.000 3.751 18 V HA 0.508 4.628 4.120 0.000 0.000 0.274 18 V C 0.853 176.958 176.094 0.019 0.000 0.960 18 V CA 1.125 63.439 62.300 0.023 0.000 0.960 18 V CB 0.954 32.786 31.823 0.015 0.000 1.244 18 V HN 0.843 nan 8.190 nan 0.000 0.417 19 D N -2.054 118.354 120.400 0.014 0.000 2.753 19 D HA 0.394 5.034 4.640 0.000 0.000 0.291 19 D C 1.294 177.603 176.300 0.016 0.000 1.075 19 D CA 0.900 54.906 54.000 0.009 0.000 0.946 19 D CB 0.163 40.966 40.800 0.004 0.000 1.376 19 D HN 1.549 nan 8.370 nan 0.000 0.482 20 A N -0.160 122.670 122.820 0.016 0.000 4.284 20 A HA -0.311 4.009 4.320 0.000 0.000 0.264 20 A C 1.884 179.478 177.584 0.016 0.000 0.856 20 A CA 2.528 54.577 52.037 0.019 0.000 1.165 20 A CB -2.963 16.054 19.000 0.028 0.000 1.059 20 A HN 0.777 nan 8.150 nan 0.000 0.803 21 T N -0.392 114.169 114.554 0.011 0.000 3.163 21 T HA 0.382 4.732 4.350 0.000 0.000 0.260 21 T C 1.351 176.055 174.700 0.007 0.000 1.156 21 T CA 1.534 63.638 62.100 0.007 0.000 1.072 21 T CB -0.941 67.928 68.868 0.001 0.000 0.937 21 T HN 1.691 nan 8.240 nan 0.000 0.528 22 G N 1.653 110.458 108.800 0.008 0.000 2.393 22 G HA2 0.326 4.286 3.960 0.000 0.000 0.268 22 G HA3 0.326 4.286 3.960 0.000 0.000 0.268 22 G C 0.347 175.252 174.900 0.008 0.000 1.472 22 G CA 0.217 45.321 45.100 0.007 0.000 1.059 22 G HN 0.528 nan 8.290 nan 0.000 0.555 23 K N -1.482 118.923 120.400 0.008 0.000 2.517 23 K HA 0.199 4.519 4.320 0.000 0.000 0.210 23 K C 1.472 178.078 176.600 0.010 0.000 1.166 23 K CA 0.658 56.950 56.287 0.009 0.000 1.030 23 K CB 0.257 32.761 32.500 0.007 0.000 0.974 23 K HN 0.330 nan 8.250 nan 0.000 0.585 24 T N 0.653 115.213 114.554 0.011 0.000 3.067 24 T HA 0.069 4.419 4.350 0.000 0.000 0.261 24 T C 1.082 175.791 174.700 0.015 0.000 1.110 24 T CA 0.278 62.385 62.100 0.011 0.000 1.113 24 T CB -0.543 68.331 68.868 0.010 0.000 0.917 24 T HN 0.006 nan 8.240 nan 0.000 0.499 25 L N 1.236 122.470 121.223 0.018 0.000 5.005 25 L HA -0.331 4.009 4.340 0.000 0.000 0.053 25 L C 2.232 179.117 176.870 0.025 0.000 2.947 25 L CA 2.157 57.011 54.840 0.024 0.000 1.617 25 L CB -2.511 39.563 42.059 0.026 0.000 2.837 25 L HN 0.360 nan 8.230 nan 0.000 0.872 26 G N 0.293 109.109 108.800 0.027 0.000 2.485 26 G HA2 -0.264 3.696 3.960 0.000 0.000 0.221 26 G HA3 -0.264 3.696 3.960 0.000 0.000 0.221 26 G C 1.524 176.437 174.900 0.022 0.000 1.115 26 G CA 1.302 46.418 45.100 0.027 0.000 0.751 26 G HN 0.547 nan 8.290 nan 0.000 0.567 27 R N 0.288 120.799 120.500 0.017 0.000 2.092 27 R HA 0.001 4.341 4.340 0.000 0.000 0.231 27 R C 2.610 178.919 176.300 0.015 0.000 1.119 27 R CA 1.105 57.214 56.100 0.015 0.000 0.970 27 R CB -1.351 28.956 30.300 0.012 0.000 0.864 27 R HN 0.580 nan 8.270 nan 0.000 0.440 28 L N 0.509 121.741 121.223 0.015 0.000 2.127 28 L HA -0.079 4.261 4.340 0.000 0.000 0.211 28 L C 2.335 179.211 176.870 0.011 0.000 1.089 28 L CA 1.871 56.718 54.840 0.011 0.000 0.757 28 L CB -0.483 41.583 42.059 0.011 0.000 0.899 28 L HN 0.105 nan 8.230 nan 0.000 0.434 29 A N 0.814 123.644 122.820 0.017 0.000 1.903 29 A HA -0.321 3.999 4.320 0.000 0.000 0.219 29 A C 2.482 180.077 177.584 0.017 0.000 1.191 29 A CA 3.152 55.201 52.037 0.020 0.000 0.638 29 A CB -1.608 17.409 19.000 0.027 0.000 0.823 29 A HN 0.740 nan 8.150 nan 0.000 0.451 30 T N -0.303 114.262 114.554 0.018 0.000 2.652 30 T HA -0.228 4.122 4.350 0.000 0.000 0.267 30 T C 1.430 176.139 174.700 0.014 0.000 1.039 30 T CA 1.663 63.775 62.100 0.018 0.000 1.153 30 T CB -0.860 68.019 68.868 0.019 0.000 0.863 30 T HN 0.726 nan 8.240 nan 0.000 0.428 31 E N 0.760 120.965 120.200 0.010 0.000 2.516 31 E HA 0.136 4.486 4.350 0.000 0.000 0.199 31 E C 1.656 178.239 176.600 -0.027 0.000 1.069 31 E CA 0.131 56.530 56.400 -0.001 0.000 0.876 31 E CB -0.155 29.548 29.700 0.005 0.000 0.843 31 E HN 0.372 nan 8.360 nan 0.000 0.530 32 L N 0.047 121.263 121.223 -0.012 0.000 2.500 32 L HA 0.261 4.601 4.340 0.000 0.000 0.219 32 L C 2.066 178.936 176.870 -0.000 0.000 1.057 32 L CA 0.794 55.626 54.840 -0.014 0.000 0.854 32 L CB 0.199 42.257 42.059 -0.002 0.000 1.078 32 L HN 0.088 nan 8.230 nan 0.000 0.480 33 A N -1.110 121.716 122.820 0.011 0.000 1.943 33 A HA 0.004 4.324 4.320 0.000 0.000 0.213 33 A C 2.281 179.879 177.584 0.024 0.000 1.181 33 A CA 0.490 52.541 52.037 0.023 0.000 0.653 33 A CB -0.267 18.750 19.000 0.028 0.000 0.833 33 A HN 0.178 nan 8.150 nan 0.000 0.451 34 R N -0.280 120.231 120.500 0.018 0.000 2.092 34 R HA -0.048 4.292 4.340 0.000 0.000 0.231 34 R C 2.221 178.531 176.300 0.017 0.000 1.119 34 R CA 1.361 57.477 56.100 0.027 0.000 0.970 34 R CB -0.449 29.872 30.300 0.035 0.000 0.864 34 R HN 0.419 nan 8.270 nan 0.000 0.440 35 R N 0.738 121.225 120.500 -0.021 0.000 2.073 35 R HA -0.023 4.317 4.340 0.000 0.000 0.234 35 R C 1.909 178.209 176.300 -0.001 0.000 1.134 35 R CA 1.239 57.301 56.100 -0.063 0.000 0.952 35 R CB -0.644 29.574 30.300 -0.137 0.000 0.850 35 R HN 0.164 nan 8.270 nan 0.000 0.433 36 L N 0.128 121.366 121.223 0.024 0.000 2.711 36 L HA 0.101 4.441 4.340 0.000 0.000 0.242 36 L C 1.752 178.659 176.870 0.062 0.000 1.153 36 L CA 0.344 55.218 54.840 0.057 0.000 0.898 36 L CB -0.300 41.800 42.059 0.067 0.000 1.044 36 L HN 0.070 nan 8.230 nan 0.000 0.437 37 R N 0.401 120.935 120.500 0.057 0.000 2.450 37 R HA 0.405 4.745 4.340 0.000 0.000 0.149 37 R C 0.703 177.052 176.300 0.082 0.000 1.895 37 R CA 0.774 56.914 56.100 0.068 0.000 1.488 37 R CB 0.163 30.499 30.300 0.061 0.000 1.316 37 R HN -0.034 nan 8.270 nan 0.000 0.474 38 G N 1.163 110.012 108.800 0.082 0.000 5.114 38 G HA2 0.112 4.072 3.960 0.000 0.000 0.209 38 G HA3 0.112 4.072 3.960 0.000 0.000 0.209 38 G C -0.415 174.539 174.900 0.089 0.000 1.021 38 G CA -0.044 45.113 45.100 0.095 0.000 0.608 38 G HN 0.207 nan 8.290 nan 0.000 0.360 39 K N 0.073 120.527 120.400 0.090 0.000 2.015 39 K HA 0.128 4.448 4.320 0.000 0.000 0.215 39 K C 1.778 178.482 176.600 0.173 0.000 1.027 39 K CA 0.933 57.291 56.287 0.118 0.000 0.960 39 K CB -0.424 32.146 32.500 0.117 0.000 0.798 39 K HN 0.351 nan 8.250 nan 0.000 0.447 40 H N 0.529 119.596 119.070 -0.005 0.000 2.492 40 H HA -0.091 4.465 4.556 0.000 0.000 0.296 40 H C 0.350 175.682 175.328 0.006 0.000 1.095 40 H CA 0.538 56.579 56.048 -0.012 0.000 1.281 40 H CB 0.039 29.780 29.762 -0.036 0.000 1.374 40 H HN 0.159 nan 8.280 nan 0.000 0.545 41 K N 1.095 121.589 120.400 0.155 0.000 2.382 41 K HA 0.135 4.455 4.320 0.000 0.000 0.275 41 K C 0.367 176.986 176.600 0.032 0.000 1.009 41 K CA 0.360 56.710 56.287 0.104 0.000 0.970 41 K CB 1.188 33.772 32.500 0.141 0.000 0.934 41 K HN 0.095 nan 8.250 nan 0.000 0.479 42 A N 4.854 127.650 122.820 -0.041 0.000 2.050 42 A HA -0.028 4.292 4.320 0.000 0.000 0.214 42 A C 1.460 178.955 177.584 -0.147 0.000 1.577 42 A CA 0.473 52.459 52.037 -0.084 0.000 0.752 42 A CB -0.487 18.453 19.000 -0.100 0.000 1.220 42 A HN 0.935 nan 8.150 nan 0.000 0.543 43 E N -0.554 119.473 120.200 -0.287 0.000 1.989 43 E HA -0.165 4.185 4.350 0.000 0.000 0.214 43 E C -0.421 175.993 176.600 -0.309 0.000 0.915 43 E CA 0.401 56.563 56.400 -0.397 0.000 1.012 43 E CB -1.019 28.263 29.700 -0.696 0.000 0.865 43 E HN 0.359 nan 8.360 nan 0.000 0.577 44 Y N 3.219 123.465 120.300 -0.089 0.000 3.093 44 Y HA -0.163 4.387 4.550 0.000 0.000 0.232 44 Y C 0.395 176.233 175.900 -0.104 0.000 0.963 44 Y CA 0.698 58.743 58.100 -0.093 0.000 0.735 44 Y CB -2.417 36.015 38.460 -0.047 0.000 1.008 44 Y HN 0.254 nan 8.280 nan 0.000 0.396 45 T N 2.642 117.133 114.554 -0.104 0.000 2.656 45 T HA 0.059 4.409 4.350 0.000 0.000 0.263 45 T C -1.377 173.324 174.700 0.002 0.000 1.017 45 T CA -1.294 60.703 62.100 -0.172 0.000 1.216 45 T CB 0.996 69.528 68.868 -0.560 0.000 0.989 45 T HN 0.379 nan 8.240 nan 0.000 0.507 46 P HA 0.142 nan 4.420 nan 0.000 0.335 46 P C 0.570 178.076 177.300 0.344 0.000 1.379 46 P CA 0.175 63.399 63.100 0.207 0.000 0.794 46 P CB 0.154 32.000 31.700 0.243 0.000 1.849 47 H N -4.257 114.864 119.070 0.086 0.000 4.912 47 H HA -0.199 4.357 4.556 0.000 0.000 0.078 47 H C 0.847 176.231 175.328 0.094 0.000 0.572 47 H CA 1.629 57.733 56.048 0.093 0.000 1.083 47 H CB -2.681 27.155 29.762 0.123 0.000 0.482 47 H HN 0.308 nan 8.280 nan 0.000 0.736 48 V N -0.766 119.302 119.914 0.257 0.000 3.369 48 V HA 0.490 4.610 4.120 0.000 0.000 0.309 48 V C 0.737 176.905 176.094 0.123 0.000 1.069 48 V CA -0.775 61.634 62.300 0.182 0.000 1.042 48 V CB 1.160 33.122 31.823 0.231 0.000 1.192 48 V HN 0.183 nan 8.190 nan 0.000 0.447 49 D N 0.713 121.166 120.400 0.089 0.000 2.515 49 D HA 0.452 5.092 4.640 0.000 0.000 0.232 49 D C 0.313 176.645 176.300 0.053 0.000 1.157 49 D CA 1.444 55.478 54.000 0.057 0.000 0.871 49 D CB 0.552 41.375 40.800 0.037 0.000 1.200 49 D HN 1.104 nan 8.370 nan 0.000 0.466 50 T N -1.230 113.347 114.554 0.039 0.000 2.686 50 T HA 0.554 4.904 4.350 0.000 0.000 0.262 50 T C -0.694 174.025 174.700 0.031 0.000 2.116 50 T CA 0.243 62.359 62.100 0.027 0.000 0.935 50 T CB 0.206 69.111 68.868 0.063 0.000 2.261 50 T HN 1.001 nan 8.240 nan 0.000 0.392 51 G N 0.475 109.298 108.800 0.039 0.000 2.302 51 G HA2 0.410 4.370 3.960 0.000 0.000 0.276 51 G HA3 0.410 4.370 3.960 0.000 0.000 0.276 51 G C -1.167 173.764 174.900 0.051 0.000 1.316 51 G CA 0.795 45.927 45.100 0.054 0.000 0.988 51 G HN 1.025 nan 8.290 nan 0.000 0.479 52 D N -3.300 117.148 120.400 0.080 0.000 3.703 52 D HA 0.654 5.294 4.640 0.000 0.000 0.315 52 D C -1.799 174.620 176.300 0.198 0.000 1.464 52 D CA -0.045 54.017 54.000 0.103 0.000 0.982 52 D CB 1.168 42.037 40.800 0.116 0.000 1.391 52 D HN 1.193 nan 8.370 nan 0.000 0.625 53 Y N 1.087 121.420 120.300 0.055 0.000 2.234 53 Y HA 0.365 4.915 4.550 0.000 0.000 0.317 53 Y C -1.801 174.193 175.900 0.156 0.000 1.220 53 Y CA -0.777 57.364 58.100 0.070 0.000 1.311 53 Y CB 0.012 38.486 38.460 0.022 0.000 1.266 53 Y HN 0.502 nan 8.280 nan 0.000 0.396 54 I N 3.438 123.924 120.570 -0.141 0.000 3.445 54 I HA 0.807 4.977 4.170 0.000 0.000 0.303 54 I C -1.458 174.540 176.117 -0.198 0.000 1.129 54 I CA -1.498 59.715 61.300 -0.145 0.000 0.989 54 I CB 2.954 40.975 38.000 0.035 0.000 1.314 54 I HN 0.557 nan 8.210 nan 0.000 0.488 55 I N 1.301 121.828 120.570 -0.072 0.000 2.787 55 I HA 0.469 4.639 4.170 0.000 0.000 0.294 55 I C -1.368 174.794 176.117 0.074 0.000 1.365 55 I CA -0.641 60.669 61.300 0.017 0.000 1.029 55 I CB 2.221 40.266 38.000 0.076 0.000 1.313 55 I HN 0.443 nan 8.210 nan 0.000 0.431 56 V N 6.339 126.310 119.914 0.096 0.000 2.997 56 V HA 0.410 4.530 4.120 0.000 0.000 0.311 56 V C 0.343 176.544 176.094 0.179 0.000 1.066 56 V CA -0.487 61.871 62.300 0.097 0.000 1.039 56 V CB 1.569 33.426 31.823 0.057 0.000 1.081 56 V HN 0.547 nan 8.190 nan 0.000 0.467 57 L N 1.564 122.864 121.223 0.128 0.000 2.666 57 L HA 0.324 4.664 4.340 0.000 0.000 0.213 57 L C 1.804 178.749 176.870 0.126 0.000 1.734 57 L CA 0.242 55.164 54.840 0.137 0.000 2.979 57 L CB -0.712 41.373 42.059 0.044 0.000 2.784 57 L HN 0.802 nan 8.230 nan 0.000 0.797 58 N N 1.551 120.291 118.700 0.067 0.000 2.025 58 N HA -0.161 4.579 4.740 0.000 0.000 0.194 58 N C 1.279 176.817 175.510 0.047 0.000 1.044 58 N CA 1.894 54.975 53.050 0.051 0.000 0.851 58 N CB -0.565 37.932 38.487 0.017 0.000 1.036 58 N HN 0.575 nan 8.380 nan 0.000 0.422 59 A N -0.441 122.400 122.820 0.035 0.000 4.414 59 A HA -0.342 3.978 4.320 0.000 0.000 0.259 59 A C 1.285 178.883 177.584 0.023 0.000 0.774 59 A CA 1.864 53.918 52.037 0.029 0.000 1.184 59 A CB -2.556 16.462 19.000 0.031 0.000 1.070 59 A HN 0.401 nan 8.150 nan 0.000 0.747 60 D N -0.154 120.258 120.400 0.020 0.000 2.354 60 D HA -0.024 4.616 4.640 0.000 0.000 0.216 60 D C 0.907 177.216 176.300 0.015 0.000 0.970 60 D CA 1.121 55.130 54.000 0.015 0.000 0.905 60 D CB 0.033 40.839 40.800 0.010 0.000 0.903 60 D HN 0.459 nan 8.370 nan 0.000 0.508 61 K N 0.961 121.370 120.400 0.014 0.000 2.265 61 K HA 0.198 4.518 4.320 0.000 0.000 0.242 61 K C -0.791 175.818 176.600 0.016 0.000 1.137 61 K CA -0.264 56.030 56.287 0.012 0.000 1.082 61 K CB 0.211 32.715 32.500 0.008 0.000 1.731 61 K HN -0.037 nan 8.250 nan 0.000 0.392 62 V N -2.095 117.831 119.914 0.020 0.000 3.007 62 V HA 0.822 4.942 4.120 0.000 0.000 0.311 62 V C 0.189 176.297 176.094 0.024 0.000 1.120 62 V CA -0.885 61.429 62.300 0.023 0.000 0.980 62 V CB 1.878 33.719 31.823 0.031 0.000 1.033 62 V HN 0.235 nan 8.190 nan 0.000 0.429 63 A N 1.524 124.357 122.820 0.022 0.000 2.530 63 A HA 0.732 5.052 4.320 0.000 0.000 0.214 63 A C 0.564 178.158 177.584 0.017 0.000 1.352 63 A CA 0.515 52.563 52.037 0.019 0.000 1.035 63 A CB 0.076 19.083 19.000 0.012 0.000 1.296 63 A HN 2.045 nan 8.150 nan 0.000 0.563 64 V N -0.948 118.977 119.914 0.018 0.000 3.833 64 V HA -0.333 3.787 4.120 0.000 0.000 0.545 64 V C 1.630 177.728 176.094 0.007 0.000 0.683 64 V CA 1.548 63.856 62.300 0.014 0.000 2.113 64 V CB -1.912 29.919 31.823 0.014 0.000 2.499 64 V HN 0.983 nan 8.190 nan 0.000 0.521 65 T N -1.102 113.453 114.554 0.002 0.000 3.207 65 T HA 0.393 4.743 4.350 0.000 0.000 0.229 65 T C 1.213 175.910 174.700 -0.005 0.000 0.999 65 T CA 0.935 63.034 62.100 -0.001 0.000 1.386 65 T CB -0.659 68.208 68.868 -0.002 0.000 1.130 65 T HN 1.889 nan 8.240 nan 0.000 0.435 66 G N 1.180 109.974 108.800 -0.009 0.000 2.393 66 G HA2 0.055 4.015 3.960 0.000 0.000 0.268 66 G HA3 0.055 4.015 3.960 0.000 0.000 0.268 66 G C 0.515 175.404 174.900 -0.018 0.000 1.472 66 G CA -0.408 44.684 45.100 -0.014 0.000 1.059 66 G HN 0.508 nan 8.290 nan 0.000 0.555 67 N N 0.246 118.929 118.700 -0.028 0.000 2.482 67 N HA 0.005 4.745 4.740 0.000 0.000 0.220 67 N C 1.619 177.104 175.510 -0.041 0.000 1.255 67 N CA 0.003 53.031 53.050 -0.037 0.000 0.850 67 N CB -0.000 38.456 38.487 -0.052 0.000 1.127 67 N HN 0.399 nan 8.380 nan 0.000 0.475 68 K N -0.147 120.237 120.400 -0.027 0.000 2.283 68 K HA -0.073 4.247 4.320 0.000 0.000 0.202 68 K C 1.645 178.242 176.600 -0.005 0.000 1.048 68 K CA 0.371 56.644 56.287 -0.023 0.000 0.948 68 K CB 0.197 32.688 32.500 -0.016 0.000 0.742 68 K HN 0.108 nan 8.250 nan 0.000 0.458 69 R N 0.427 120.927 120.500 0.001 0.000 2.200 69 R HA -0.102 4.238 4.340 0.000 0.000 0.234 69 R C 1.849 178.161 176.300 0.020 0.000 1.127 69 R CA 1.439 57.551 56.100 0.020 0.000 0.989 69 R CB -0.086 30.221 30.300 0.011 0.000 0.869 69 R HN -0.026 nan 8.270 nan 0.000 0.459 70 T N -0.462 114.077 114.554 -0.025 0.000 3.023 70 T HA 0.023 4.373 4.350 0.000 0.000 0.253 70 T C 0.131 174.736 174.700 -0.159 0.000 1.038 70 T CA 0.221 62.270 62.100 -0.084 0.000 0.962 70 T CB 0.052 68.833 68.868 -0.144 0.000 1.018 70 T HN 0.437 nan 8.240 nan 0.000 0.521 71 D N 0.714 121.072 120.400 -0.070 0.000 2.871 71 D HA 0.202 4.842 4.640 0.000 0.000 0.223 71 D C -0.617 175.723 176.300 0.067 0.000 1.225 71 D CA -0.177 53.799 54.000 -0.041 0.000 1.188 71 D CB -0.129 40.633 40.800 -0.063 0.000 1.105 71 D HN 0.014 nan 8.370 nan 0.000 0.444 72 K N 0.015 120.374 120.400 -0.069 0.000 6.228 72 K HA -0.102 4.218 4.320 0.000 0.000 0.581 72 K C 1.502 177.893 176.600 -0.348 0.000 1.437 72 K CA 0.407 56.495 56.287 -0.331 0.000 1.549 72 K CB -1.265 30.883 32.500 -0.587 0.000 1.807 72 K HN 0.419 nan 8.250 nan 0.000 0.358 73 V N 0.495 120.295 119.914 -0.189 0.000 2.240 73 V HA -0.363 3.757 4.120 0.000 0.000 0.257 73 V C 0.892 176.835 176.094 -0.252 0.000 1.067 73 V CA 1.729 64.004 62.300 -0.041 0.000 1.067 73 V CB -1.196 30.752 31.823 0.208 0.000 0.683 73 V HN 0.664 nan 8.190 nan 0.000 0.461 74 Y N 1.575 121.512 120.300 -0.604 0.000 2.627 74 Y HA 0.011 4.561 4.550 0.000 0.000 0.083 74 Y C -0.243 175.065 175.900 -0.987 0.000 1.774 74 Y CA 0.754 58.368 58.100 -0.810 0.000 1.320 74 Y CB -2.174 36.113 38.460 -0.288 0.000 1.963 74 Y HN 0.809 nan 8.280 nan 0.000 0.275 75 Y N -0.421 119.781 120.300 -0.162 0.000 2.552 75 Y HA 0.755 5.305 4.550 0.000 0.000 0.337 75 Y C -0.629 175.016 175.900 -0.425 0.000 1.094 75 Y CA -1.520 56.497 58.100 -0.138 0.000 1.028 75 Y CB 1.570 40.009 38.460 -0.035 0.000 1.321 75 Y HN 0.341 nan 8.280 nan 0.000 0.456 76 H N 0.675 119.870 119.070 0.208 0.000 2.439 76 H HA 0.209 4.765 4.556 0.000 0.000 0.230 76 H C -0.359 175.083 175.328 0.189 0.000 1.420 76 H CA -0.617 55.531 56.048 0.167 0.000 1.305 76 H CB -0.135 29.660 29.762 0.056 0.000 1.667 76 H HN 0.749 nan 8.280 nan 0.000 0.515 77 H N 1.540 120.728 119.070 0.197 0.000 3.044 77 H HA 0.037 4.593 4.556 0.000 0.000 0.356 77 H C 0.100 175.513 175.328 0.140 0.000 1.134 77 H CA 1.282 57.414 56.048 0.140 0.000 1.387 77 H CB 0.967 30.778 29.762 0.081 0.000 1.325 77 H HN 0.621 nan 8.280 nan 0.000 0.609 78 T N -0.141 114.058 114.554 -0.591 0.000 2.907 78 T HA 0.352 4.702 4.350 0.000 0.000 0.290 78 T C 0.987 175.454 174.700 -0.387 0.000 1.066 78 T CA -0.478 61.469 62.100 -0.254 0.000 1.012 78 T CB 1.360 70.265 68.868 0.062 0.000 1.184 78 T HN 0.574 nan 8.240 nan 0.000 0.522 79 G N -0.466 108.225 108.800 -0.182 0.000 3.352 79 G HA2 0.078 4.038 3.960 0.000 0.000 0.236 79 G HA3 0.078 4.038 3.960 0.000 0.000 0.236 79 G C 0.609 175.112 174.900 -0.662 0.000 1.324 79 G CA -0.173 44.737 45.100 -0.316 0.000 1.404 79 G HN 0.873 nan 8.290 nan 0.000 0.542 80 H N -0.721 118.254 119.070 -0.158 0.000 2.652 80 H HA 0.168 4.724 4.556 0.000 0.000 0.274 80 H C 1.702 177.036 175.328 0.011 0.000 1.021 80 H CA -0.219 55.790 56.048 -0.065 0.000 1.187 80 H CB 0.615 30.336 29.762 -0.068 0.000 1.505 80 H HN 0.417 nan 8.280 nan 0.000 0.530 81 I N 0.662 121.278 120.570 0.077 0.000 4.909 81 I HA -0.444 3.726 4.170 0.000 0.000 0.038 81 I C 1.581 177.782 176.117 0.141 0.000 0.635 81 I CA 2.312 63.692 61.300 0.132 0.000 0.209 81 I CB -0.617 37.416 38.000 0.055 0.000 0.322 81 I HN 0.535 nan 8.210 nan 0.000 0.152 82 G N 0.754 109.608 108.800 0.090 0.000 2.269 82 G HA2 0.082 4.042 3.960 0.000 0.000 0.277 82 G HA3 0.082 4.042 3.960 0.000 0.000 0.277 82 G C 1.184 176.137 174.900 0.088 0.000 1.008 82 G CA 1.143 46.290 45.100 0.079 0.000 0.774 82 G HN 2.612 nan 8.290 nan 0.000 0.511 83 G N -1.483 107.378 108.800 0.102 0.000 2.434 83 G HA2 0.027 3.987 3.960 0.000 0.000 0.224 83 G HA3 0.027 3.987 3.960 0.000 0.000 0.224 83 G C 0.436 175.411 174.900 0.125 0.000 0.807 83 G CA 0.169 45.322 45.100 0.089 0.000 1.113 83 G HN 0.781 nan 8.290 nan 0.000 0.327 84 I N 1.168 121.869 120.570 0.219 0.000 5.682 84 I HA 0.499 4.669 4.170 0.000 0.000 0.235 84 I C 1.081 177.332 176.117 0.224 0.000 0.788 84 I CA 0.028 61.474 61.300 0.243 0.000 2.300 84 I CB -0.857 37.327 38.000 0.308 0.000 1.429 84 I HN 0.492 nan 8.210 nan 0.000 0.494 85 K N 2.882 123.525 120.400 0.405 0.000 6.536 85 K HA -0.128 4.192 4.320 0.000 0.000 0.703 85 K C -0.850 175.859 176.600 0.181 0.000 1.892 85 K CA 0.206 56.630 56.287 0.229 0.000 1.651 85 K CB -0.840 31.676 32.500 0.027 0.000 1.852 85 K HN 0.496 nan 8.250 nan 0.000 0.324 86 Q N 0.971 120.901 119.800 0.217 0.000 2.569 86 Q HA 0.447 4.787 4.340 0.000 0.000 0.226 86 Q C 0.168 176.255 176.000 0.145 0.000 1.136 86 Q CA -0.307 55.588 55.803 0.154 0.000 0.947 86 Q CB 1.249 30.079 28.738 0.153 0.000 1.218 86 Q HN 0.497 nan 8.270 nan 0.000 0.547 87 A N 2.360 125.233 122.820 0.088 0.000 2.328 87 A HA 0.653 4.973 4.320 0.000 0.000 0.284 87 A C 0.210 177.709 177.584 -0.142 0.000 1.160 87 A CA -0.211 51.837 52.037 0.017 0.000 0.818 87 A CB 0.425 19.437 19.000 0.019 0.000 1.087 87 A HN 0.599 nan 8.150 nan 0.000 0.504 88 T N -0.089 114.371 114.554 -0.156 0.000 3.071 88 T HA 0.599 4.949 4.350 0.000 0.000 0.311 88 T C -0.525 174.114 174.700 -0.101 0.000 1.042 88 T CA -0.608 61.370 62.100 -0.205 0.000 1.028 88 T CB 0.270 69.115 68.868 -0.038 0.000 1.068 88 T HN 0.257 nan 8.240 nan 0.000 0.451 89 F N 1.814 121.833 119.950 0.114 0.000 2.485 89 F HA 0.317 4.844 4.527 0.000 0.000 0.327 89 F C 2.203 178.117 175.800 0.190 0.000 1.203 89 F CA -0.807 57.260 58.000 0.111 0.000 1.295 89 F CB 0.354 39.390 39.000 0.059 0.000 1.191 89 F HN 0.742 nan 8.300 nan 0.000 0.588 90 E N 1.362 121.806 120.200 0.407 0.000 2.033 90 E HA -0.271 4.079 4.350 0.000 0.000 0.199 90 E C 1.983 178.726 176.600 0.239 0.000 1.011 90 E CA 2.127 58.758 56.400 0.385 0.000 0.815 90 E CB -0.208 29.642 29.700 0.250 0.000 0.755 90 E HN 0.841 nan 8.360 nan 0.000 0.451 91 E N 0.206 120.518 120.200 0.187 0.000 2.160 91 E HA -0.224 4.126 4.350 0.000 0.000 0.195 91 E C 2.268 178.939 176.600 0.118 0.000 0.991 91 E CA 1.313 57.788 56.400 0.125 0.000 0.810 91 E CB -0.601 29.157 29.700 0.098 0.000 0.742 91 E HN 0.281 nan 8.360 nan 0.000 0.466 92 M N 0.523 120.219 119.600 0.160 0.000 2.296 92 M HA -0.034 4.446 4.480 0.000 0.000 0.265 92 M C 2.102 178.438 176.300 0.059 0.000 1.064 92 M CA 1.275 56.641 55.300 0.111 0.000 1.109 92 M CB 0.107 32.779 32.600 0.120 0.000 1.396 92 M HN 0.258 nan 8.290 nan 0.000 0.430 93 I N -0.381 120.227 120.570 0.064 0.000 3.265 93 I HA 0.043 4.213 4.170 0.000 0.000 0.282 93 I C 2.056 178.160 176.117 -0.022 0.000 1.207 93 I CA 0.518 61.807 61.300 -0.017 0.000 1.449 93 I CB -0.008 37.926 38.000 -0.110 0.000 1.121 93 I HN 0.261 nan 8.210 nan 0.000 0.442 94 A N 1.200 124.036 122.820 0.026 0.000 2.234 94 A HA -0.157 4.163 4.320 0.000 0.000 0.216 94 A C 2.055 179.644 177.584 0.008 0.000 1.167 94 A CA 0.858 52.909 52.037 0.022 0.000 0.698 94 A CB -0.625 18.406 19.000 0.051 0.000 0.779 94 A HN 0.402 nan 8.150 nan 0.000 0.475 95 R N -1.285 119.218 120.500 0.006 0.000 2.189 95 R HA 0.011 4.351 4.340 0.000 0.000 0.223 95 R C 0.268 176.561 176.300 -0.012 0.000 1.092 95 R CA 0.601 56.701 56.100 0.001 0.000 0.989 95 R CB -0.036 30.266 30.300 0.003 0.000 0.876 95 R HN 0.158 nan 8.270 nan 0.000 0.457 96 R N 0.487 120.971 120.500 -0.027 0.000 3.033 96 R HA 0.239 4.579 4.340 0.000 0.000 0.236 96 R C -2.894 173.373 176.300 -0.056 0.000 1.774 96 R CA -2.506 53.572 56.100 -0.037 0.000 1.401 96 R CB 0.715 30.989 30.300 -0.044 0.000 1.539 96 R HN -0.112 nan 8.270 nan 0.000 0.618 97 P HA -0.059 nan 4.420 nan 0.000 0.252 97 P C -0.075 177.180 177.300 -0.075 0.000 1.183 97 P CA 0.577 63.643 63.100 -0.057 0.000 0.973 97 P CB 0.428 32.111 31.700 -0.029 0.000 0.990 98 E N 2.646 122.783 120.200 -0.105 0.000 2.875 98 E HA 0.299 4.649 4.350 0.000 0.000 0.208 98 E C 0.163 176.695 176.600 -0.114 0.000 0.712 98 E CA -0.999 55.333 56.400 -0.113 0.000 1.321 98 E CB 0.316 29.937 29.700 -0.133 0.000 1.796 98 E HN -0.000 nan 8.360 nan 0.000 0.410 99 R N 1.104 121.535 120.500 -0.116 0.000 2.824 99 R HA 0.229 4.569 4.340 0.000 0.000 0.240 99 R C -1.066 175.189 176.300 -0.076 0.000 1.548 99 R CA 0.137 56.189 56.100 -0.081 0.000 1.119 99 R CB -0.897 29.367 30.300 -0.060 0.000 1.189 99 R HN 0.366 nan 8.270 nan 0.000 0.596 100 V N 3.745 123.615 119.914 -0.073 0.000 3.180 100 V HA -0.008 4.112 4.120 0.000 0.000 0.271 100 V C 1.000 177.053 176.094 -0.069 0.000 1.932 100 V CA -0.083 62.167 62.300 -0.084 0.000 0.958 100 V CB 0.590 32.270 31.823 -0.238 0.000 1.289 100 V HN 0.764 nan 8.190 nan 0.000 0.460 101 I N 0.505 121.054 120.570 -0.035 0.000 4.830 101 I HA -0.447 3.723 4.170 0.000 0.000 0.043 101 I C 2.093 178.237 176.117 0.044 0.000 0.632 101 I CA 3.328 64.665 61.300 0.063 0.000 0.452 101 I CB -0.734 37.282 38.000 0.027 0.000 0.469 101 I HN 1.207 nan 8.210 nan 0.000 0.154 102 E N 1.595 121.801 120.200 0.009 0.000 2.130 102 E HA -0.233 4.117 4.350 0.000 0.000 0.196 102 E C 1.664 178.266 176.600 0.003 0.000 0.998 102 E CA 2.204 58.607 56.400 0.005 0.000 0.806 102 E CB -0.535 29.157 29.700 -0.014 0.000 0.738 102 E HN 0.755 nan 8.360 nan 0.000 0.459 103 I N 1.790 122.357 120.570 -0.004 0.000 3.688 103 I HA 0.076 4.246 4.170 0.000 0.000 0.307 103 I C 1.780 177.921 176.117 0.039 0.000 1.287 103 I CA 0.269 61.571 61.300 0.003 0.000 1.192 103 I CB -1.340 36.655 38.000 -0.010 0.000 1.043 103 I HN 0.057 nan 8.210 nan 0.000 0.442 104 A N 0.574 123.425 122.820 0.052 0.000 2.216 104 A HA -0.073 4.247 4.320 0.000 0.000 0.214 104 A C 2.363 179.982 177.584 0.058 0.000 1.160 104 A CA 0.881 52.961 52.037 0.073 0.000 0.725 104 A CB -0.350 18.696 19.000 0.077 0.000 0.784 104 A HN 0.311 nan 8.150 nan 0.000 0.472 105 V N -0.081 119.861 119.914 0.046 0.000 2.548 105 V HA -0.189 3.931 4.120 0.000 0.000 0.249 105 V C 2.320 178.449 176.094 0.058 0.000 1.055 105 V CA 2.466 64.793 62.300 0.045 0.000 1.065 105 V CB -0.442 31.401 31.823 0.034 0.000 0.681 105 V HN 0.698 nan 8.190 nan 0.000 0.462 106 K N 0.178 120.619 120.400 0.067 0.000 2.044 106 K HA -0.179 4.141 4.320 0.000 0.000 0.210 106 K C 1.936 178.581 176.600 0.074 0.000 1.049 106 K CA 2.054 58.393 56.287 0.086 0.000 0.927 106 K CB -0.812 31.747 32.500 0.098 0.000 0.713 106 K HN 0.559 nan 8.250 nan 0.000 0.443 107 G N 0.167 109.009 108.800 0.070 0.000 2.598 107 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 107 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 107 G C 1.233 176.163 174.900 0.050 0.000 1.131 107 G CA 0.293 45.430 45.100 0.062 0.000 0.785 107 G HN 0.263 nan 8.290 nan 0.000 0.539 108 M N -0.045 119.584 119.600 0.049 0.000 2.441 108 M HA 0.341 4.821 4.480 0.000 0.000 0.244 108 M C 0.380 176.702 176.300 0.037 0.000 1.122 108 M CA 0.182 55.505 55.300 0.039 0.000 1.041 108 M CB 0.258 32.880 32.600 0.038 0.000 1.438 108 M HN 0.027 nan 8.290 nan 0.000 0.484 109 L N -0.211 121.039 121.223 0.044 0.000 2.431 109 L HA 0.240 4.580 4.340 0.000 0.000 0.260 109 L C -1.362 175.526 176.870 0.030 0.000 1.098 109 L CA -1.892 52.974 54.840 0.042 0.000 0.800 109 L CB 0.080 42.176 42.059 0.061 0.000 1.210 109 L HN -0.180 nan 8.230 nan 0.000 0.465 110 P HA -0.166 nan 4.420 nan 0.000 0.219 110 P C -0.693 176.613 177.300 0.009 0.000 1.144 110 P CA 1.045 64.148 63.100 0.004 0.000 0.806 110 P CB 0.102 31.798 31.700 -0.006 0.000 0.771 111 K N -3.723 116.689 120.400 0.021 0.000 1.857 111 K HA -0.009 4.311 4.320 0.000 0.000 0.673 111 K C 0.855 177.460 176.600 0.007 0.000 2.567 111 K CA 0.528 56.828 56.287 0.021 0.000 1.857 111 K CB -1.739 30.775 32.500 0.023 0.000 2.792 111 K HN 0.348 nan 8.250 nan 0.000 0.151 112 G N -0.026 108.776 108.800 0.002 0.000 2.562 112 G HA2 -0.240 3.720 3.960 0.000 0.000 0.250 112 G HA3 -0.240 3.720 3.960 0.000 0.000 0.250 112 G C -2.431 172.452 174.900 -0.027 0.000 1.269 112 G CA -0.000 45.094 45.100 -0.011 0.000 0.919 112 G HN 0.642 nan 8.290 nan 0.000 0.574 113 P HA 0.382 nan 4.420 nan 0.000 0.274 113 P C 1.277 178.559 177.300 -0.031 0.000 1.256 113 P CA 0.752 63.827 63.100 -0.042 0.000 0.795 113 P CB 1.316 32.996 31.700 -0.033 0.000 1.038 114 L N -0.243 120.958 121.223 -0.037 0.000 4.373 114 L HA -0.330 4.010 4.340 0.000 0.000 0.371 114 L C 1.863 178.734 176.870 0.001 0.000 1.222 114 L CA 2.828 57.659 54.840 -0.014 0.000 2.643 114 L CB -2.045 40.016 42.059 0.003 0.000 1.094 114 L HN 0.550 nan 8.230 nan 0.000 0.692 115 G N -1.272 107.531 108.800 0.004 0.000 2.394 115 G HA2 -0.250 3.710 3.960 0.000 0.000 0.215 115 G HA3 -0.250 3.710 3.960 0.000 0.000 0.215 115 G C 1.234 176.156 174.900 0.037 0.000 1.165 115 G CA 0.798 45.915 45.100 0.028 0.000 0.784 115 G HN 0.473 nan 8.290 nan 0.000 0.535 116 R N 0.571 121.059 120.500 -0.020 0.000 2.211 116 R HA -0.002 4.338 4.340 0.000 0.000 0.240 116 R C 2.742 178.924 176.300 -0.197 0.000 1.144 116 R CA 1.296 57.330 56.100 -0.110 0.000 0.992 116 R CB -0.282 29.902 30.300 -0.193 0.000 0.869 116 R HN 0.319 nan 8.270 nan 0.000 0.462 117 A N -0.255 122.522 122.820 -0.071 0.000 1.933 117 A HA -0.198 4.122 4.320 0.000 0.000 0.218 117 A C 1.865 179.573 177.584 0.207 0.000 1.175 117 A CA 1.617 53.647 52.037 -0.012 0.000 0.628 117 A CB -0.281 18.726 19.000 0.011 0.000 0.814 117 A HN 0.232 nan 8.150 nan 0.000 0.444 118 M N -1.008 118.730 119.600 0.230 0.000 2.115 118 M HA 0.167 4.647 4.480 0.000 0.000 0.261 118 M C 1.370 177.941 176.300 0.452 0.000 1.079 118 M CA 0.869 56.333 55.300 0.273 0.000 1.143 118 M CB -1.246 31.450 32.600 0.160 0.000 1.332 118 M HN 0.634 nan 8.290 nan 0.000 0.421 119 F N 1.069 121.034 119.950 0.025 0.000 1.957 119 F HA -0.435 4.092 4.527 0.000 0.000 0.133 119 F C 1.643 177.455 175.800 0.020 0.000 0.510 119 F CA 1.691 59.703 58.000 0.021 0.000 0.589 119 F CB -1.372 37.636 39.000 0.014 0.000 0.712 119 F HN 0.256 nan 8.300 nan 0.000 0.665 120 R N 1.406 121.234 120.500 -1.120 0.000 2.303 120 R HA -0.107 4.233 4.340 0.000 0.000 0.225 120 R C 1.018 176.841 176.300 -0.796 0.000 1.114 120 R CA 1.402 56.959 56.100 -0.905 0.000 1.007 120 R CB -0.689 29.096 30.300 -0.859 0.000 0.861 120 R HN 0.660 nan 8.270 nan 0.000 0.471 121 K N 1.355 121.211 120.400 -0.908 0.000 3.271 121 K HA -0.070 4.250 4.320 0.000 0.000 0.281 121 K C 0.188 176.772 176.600 -0.025 0.000 1.000 121 K CA 0.083 56.211 56.287 -0.264 0.000 1.087 121 K CB -0.020 32.542 32.500 0.103 0.000 1.214 121 K HN 0.151 nan 8.250 nan 0.000 0.313 122 L N -2.958 118.227 121.223 -0.064 0.000 3.467 122 L HA 0.367 4.707 4.340 0.000 0.000 0.315 122 L C -0.430 176.446 176.870 0.010 0.000 1.184 122 L CA -0.645 54.219 54.840 0.040 0.000 1.124 122 L CB -0.262 41.799 42.059 0.002 0.000 1.585 122 L HN -0.117 nan 8.230 nan 0.000 0.617 123 K N 0.080 120.426 120.400 -0.090 0.000 5.248 123 K HA -0.077 4.243 4.320 0.000 0.000 0.573 123 K C 0.254 176.768 176.600 -0.143 0.000 2.577 123 K CA 0.932 57.119 56.287 -0.167 0.000 2.028 123 K CB -0.520 31.943 32.500 -0.061 0.000 2.551 123 K HN -0.058 nan 8.250 nan 0.000 0.155 124 V N 1.026 120.773 119.914 -0.277 0.000 3.449 124 V HA 0.197 4.317 4.120 0.000 0.000 0.208 124 V C -0.205 175.897 176.094 0.013 0.000 1.269 124 V CA 0.973 63.200 62.300 -0.122 0.000 1.301 124 V CB -0.450 31.291 31.823 -0.137 0.000 1.306 124 V HN 0.793 nan 8.190 nan 0.000 0.531 125 Y N -0.416 119.883 120.300 -0.002 0.000 2.499 125 Y HA 0.027 4.577 4.550 0.000 0.000 0.044 125 Y C 0.006 175.913 175.900 0.012 0.000 1.695 125 Y CA 0.031 58.140 58.100 0.015 0.000 1.424 125 Y CB -1.252 37.247 38.460 0.065 0.000 2.069 125 Y HN 0.649 nan 8.280 nan 0.000 0.253 126 A N 0.356 123.305 122.820 0.215 0.000 3.200 126 A HA 0.643 4.963 4.320 0.000 0.000 0.274 126 A C 0.412 178.034 177.584 0.062 0.000 1.220 126 A CA 0.489 52.586 52.037 0.100 0.000 0.904 126 A CB 0.290 19.323 19.000 0.054 0.000 1.415 126 A HN 2.016 nan 8.150 nan 0.000 0.630 127 G N 0.466 109.296 108.800 0.050 0.000 4.616 127 G HA2 0.344 4.304 3.960 0.000 0.000 0.214 127 G HA3 0.344 4.304 3.960 0.000 0.000 0.214 127 G C 0.348 175.228 174.900 -0.033 0.000 0.653 127 G CA 0.811 45.900 45.100 -0.020 0.000 0.816 127 G HN 1.377 nan 8.290 nan 0.000 0.601 128 N N 0.204 118.905 118.700 0.001 0.000 1.584 128 N HA -0.234 4.506 4.740 0.000 0.000 0.165 128 N C -0.127 175.336 175.510 -0.079 0.000 0.759 128 N CA 2.078 55.111 53.050 -0.030 0.000 1.144 128 N CB -1.007 37.459 38.487 -0.035 0.000 1.365 128 N HN 0.441 nan 8.380 nan 0.000 0.454 129 E N -0.182 119.975 120.200 -0.072 0.000 2.156 129 E HA 0.461 4.811 4.350 0.000 0.000 0.279 129 E C -0.179 176.472 176.600 0.086 0.000 0.965 129 E CA -0.235 56.122 56.400 -0.072 0.000 0.789 129 E CB 1.688 31.337 29.700 -0.084 0.000 1.098 129 E HN 0.534 nan 8.360 nan 0.000 0.397 130 H N 2.245 121.262 119.070 -0.089 0.000 5.260 130 H HA 0.155 4.711 4.556 0.000 0.000 0.088 130 H C -0.867 174.432 175.328 -0.048 0.000 1.311 130 H CA -0.140 55.875 56.048 -0.056 0.000 0.628 130 H CB 0.422 30.159 29.762 -0.041 0.000 1.527 130 H HN 0.395 nan 8.280 nan 0.000 0.089 131 N N 0.897 119.648 118.700 0.085 0.000 2.898 131 N HA 0.114 4.854 4.740 0.000 0.000 0.245 131 N C -1.382 174.119 175.510 -0.016 0.000 1.185 131 N CA -0.219 52.833 53.050 0.003 0.000 0.879 131 N CB 0.681 39.172 38.487 0.007 0.000 1.157 131 N HN 0.273 nan 8.380 nan 0.000 0.503 132 H N 1.909 120.877 119.070 -0.170 0.000 3.412 132 H HA 0.083 4.639 4.556 0.000 0.000 0.240 132 H C 1.196 176.397 175.328 -0.211 0.000 1.213 132 H CA -0.394 55.472 56.048 -0.302 0.000 1.497 132 H CB 0.093 29.731 29.762 -0.206 0.000 1.619 132 H HN 0.638 nan 8.280 nan 0.000 0.508 133 A N 3.950 126.583 122.820 -0.311 0.000 2.186 133 A HA 0.033 4.353 4.320 0.000 0.000 0.219 133 A C 1.554 179.119 177.584 -0.030 0.000 1.159 133 A CA 1.002 53.008 52.037 -0.052 0.000 0.680 133 A CB -0.357 18.744 19.000 0.167 0.000 0.787 133 A HN 0.714 nan 8.150 nan 0.000 0.467 134 A N -0.954 121.693 122.820 -0.287 0.000 2.257 134 A HA 0.454 4.774 4.320 0.000 0.000 0.289 134 A C 0.445 177.987 177.584 -0.071 0.000 1.095 134 A CA -0.454 51.483 52.037 -0.168 0.000 0.836 134 A CB 0.076 18.897 19.000 -0.298 0.000 1.111 134 A HN 0.431 nan 8.150 nan 0.000 0.497 135 Q N -0.059 119.780 119.800 0.064 0.000 2.264 135 Q HA -0.066 4.274 4.340 0.000 0.000 0.296 135 Q C 0.517 176.595 176.000 0.130 0.000 1.103 135 Q CA 0.326 56.189 55.803 0.101 0.000 0.967 135 Q CB 0.410 29.239 28.738 0.152 0.000 1.090 135 Q HN 0.792 nan 8.270 nan 0.000 0.379 136 Q N 3.663 123.511 119.800 0.080 0.000 2.172 136 Q HA 0.021 4.361 4.340 0.000 0.000 0.200 136 Q C -1.450 174.544 176.000 -0.010 0.000 0.964 136 Q CA 0.606 56.447 55.803 0.064 0.000 0.855 136 Q CB -0.404 28.349 28.738 0.024 0.000 0.918 136 Q HN 0.595 nan 8.270 nan 0.000 0.444 137 P HA -0.142 nan 4.420 nan 0.000 0.273 137 P C -0.948 176.169 177.300 -0.304 0.000 1.237 137 P CA 0.284 63.296 63.100 -0.146 0.000 0.813 137 P CB 0.268 31.900 31.700 -0.114 0.000 0.930 138 Q N -0.909 118.565 119.800 -0.542 0.000 3.555 138 Q HA 0.060 4.400 4.340 0.000 0.000 0.401 138 Q C -0.269 175.117 176.000 -1.023 0.000 1.052 138 Q CA 0.706 55.906 55.803 -1.006 0.000 1.214 138 Q CB -0.529 27.142 28.738 -1.779 0.000 1.150 138 Q HN 0.274 nan 8.270 nan 0.000 0.509 139 V N -0.077 119.503 119.914 -0.556 0.000 3.264 139 V HA 0.684 4.804 4.120 0.000 0.000 0.294 139 V C -0.902 175.167 176.094 -0.041 0.000 1.429 139 V CA -1.208 60.985 62.300 -0.178 0.000 1.053 139 V CB 1.799 33.573 31.823 -0.082 0.000 1.128 139 V HN 0.632 nan 8.190 nan 0.000 0.452 140 L N 0.000 121.296 121.223 0.121 0.000 2.949 140 L HA 0.000 4.340 4.340 0.000 0.000 0.249 140 L CA 0.000 54.963 54.840 0.204 0.000 0.813 140 L CB 0.000 42.288 42.059 0.381 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502