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 3i1s_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.607 176.600 0.011 0.000 1.382 9 E CA 0.000 56.407 56.400 0.012 0.000 0.976 9 E CB 0.000 29.705 29.700 0.009 0.000 0.812 10 L N 3.917 125.146 121.223 0.009 0.000 2.448 10 L HA 0.288 4.628 4.340 0.000 0.000 0.278 10 L C -0.645 176.231 176.870 0.011 0.000 1.201 10 L CA 0.501 55.345 54.840 0.008 0.000 1.036 10 L CB 0.058 42.120 42.059 0.004 0.000 1.325 10 L HN -0.007 nan 8.230 nan 0.000 0.441 11 Q N 4.534 124.343 119.800 0.014 0.000 2.441 11 Q HA 0.189 4.530 4.340 0.000 0.000 0.234 11 Q C -0.523 175.488 176.000 0.017 0.000 1.078 11 Q CA 0.044 55.858 55.803 0.019 0.000 0.907 11 Q CB 0.811 29.562 28.738 0.023 0.000 1.269 11 Q HN 0.560 nan 8.270 nan 0.000 0.502 12 E N 2.804 123.012 120.200 0.014 0.000 2.267 12 E HA 0.219 4.569 4.350 0.000 0.000 0.248 12 E C -1.208 175.398 176.600 0.011 0.000 0.899 12 E CA -0.514 55.893 56.400 0.011 0.000 0.764 12 E CB 0.683 30.386 29.700 0.004 0.000 1.227 12 E HN 0.002 nan 8.360 nan 0.000 0.421 13 K N 4.468 124.878 120.400 0.016 0.000 2.545 13 K HA 0.296 4.616 4.320 0.000 0.000 0.252 13 K C -1.095 175.516 176.600 0.017 0.000 0.948 13 K CA -0.957 55.339 56.287 0.015 0.000 0.827 13 K CB 1.270 33.780 32.500 0.018 0.000 1.128 13 K HN 0.601 nan 8.250 nan 0.000 0.429 14 L N 4.489 125.717 121.223 0.009 0.000 2.453 14 L HA 0.370 4.710 4.340 0.000 0.000 0.261 14 L C 0.541 177.418 176.870 0.012 0.000 1.179 14 L CA 0.538 55.383 54.840 0.008 0.000 0.813 14 L CB 0.484 42.539 42.059 -0.006 0.000 1.110 14 L HN 0.782 nan 8.230 nan 0.000 0.466 15 I N 1.450 122.031 120.570 0.017 0.000 3.818 15 I HA 0.454 4.624 4.170 0.000 0.000 0.242 15 I C 0.359 176.485 176.117 0.016 0.000 1.111 15 I CA 0.222 61.534 61.300 0.019 0.000 1.576 15 I CB 0.154 38.173 38.000 0.031 0.000 1.572 15 I HN 0.705 nan 8.210 nan 0.000 0.450 16 A N 0.475 123.309 122.820 0.022 0.000 2.515 16 A HA 0.722 5.043 4.320 0.000 0.000 0.296 16 A C -1.498 176.093 177.584 0.012 0.000 1.094 16 A CA -0.388 51.663 52.037 0.022 0.000 0.718 16 A CB 2.379 21.401 19.000 0.037 0.000 1.307 16 A HN 0.056 nan 8.150 nan 0.000 0.408 17 V N 3.776 123.700 119.914 0.017 0.000 2.614 17 V HA 0.448 4.568 4.120 0.000 0.000 0.281 17 V C -1.285 174.845 176.094 0.060 0.000 1.031 17 V CA -0.547 61.761 62.300 0.015 0.000 0.899 17 V CB 1.042 32.857 31.823 -0.013 0.000 1.037 17 V HN 1.166 nan 8.190 nan 0.000 0.456 18 N N 5.622 124.373 118.700 0.084 0.000 2.741 18 N HA 0.543 5.283 4.740 0.000 0.000 0.310 18 N C -0.769 174.837 175.510 0.161 0.000 1.295 18 N CA -0.978 52.140 53.050 0.115 0.000 0.893 18 N CB 2.122 40.661 38.487 0.087 0.000 1.247 18 N HN 0.691 nan 8.380 nan 0.000 0.596 19 R N 0.357 120.933 120.500 0.125 0.000 2.494 19 R HA 0.466 4.806 4.340 0.000 0.000 0.305 19 R C -0.854 175.427 176.300 -0.032 0.000 0.959 19 R CA -0.699 55.422 56.100 0.035 0.000 0.864 19 R CB 1.179 31.465 30.300 -0.024 0.000 1.159 19 R HN 0.553 nan 8.270 nan 0.000 0.446 20 V N 0.625 120.499 119.914 -0.067 0.000 2.919 20 V HA 0.725 4.845 4.120 0.000 0.000 0.316 20 V C -0.567 175.475 176.094 -0.087 0.000 1.077 20 V CA -0.596 61.679 62.300 -0.040 0.000 0.977 20 V CB 1.805 33.639 31.823 0.019 0.000 1.039 20 V HN 0.808 nan 8.190 nan 0.000 0.441 21 S N 2.084 117.746 115.700 -0.064 0.000 2.704 21 S HA 0.784 5.254 4.470 0.000 0.000 0.305 21 S C -0.691 173.881 174.600 -0.047 0.000 1.107 21 S CA -0.671 57.481 58.200 -0.081 0.000 0.993 21 S CB 1.677 64.825 63.200 -0.087 0.000 1.110 21 S HN 1.228 nan 8.310 nan 0.000 0.534 22 K N 1.975 122.345 120.400 -0.050 0.000 2.636 22 K HA 0.266 4.586 4.320 0.000 0.000 0.286 22 K C -1.344 175.240 176.600 -0.028 0.000 1.100 22 K CA -0.353 55.919 56.287 -0.025 0.000 0.991 22 K CB 0.932 33.429 32.500 -0.005 0.000 1.323 22 K HN 0.730 nan 8.250 nan 0.000 0.478 23 T N 2.091 116.629 114.554 -0.026 0.000 2.904 23 T HA 0.485 4.835 4.350 0.000 0.000 0.290 23 T C 0.473 175.166 174.700 -0.012 0.000 1.018 23 T CA -0.422 61.661 62.100 -0.027 0.000 1.075 23 T CB 1.337 70.189 68.868 -0.028 0.000 0.986 23 T HN 0.488 nan 8.240 nan 0.000 0.523 24 V N -0.075 119.833 119.914 -0.010 0.000 3.554 24 V HA 0.553 4.673 4.120 0.000 0.000 0.309 24 V C 0.985 177.077 176.094 -0.002 0.000 1.435 24 V CA -0.884 61.415 62.300 -0.001 0.000 0.978 24 V CB 1.293 33.121 31.823 0.009 0.000 1.144 24 V HN 0.781 nan 8.190 nan 0.000 0.479 25 K N 0.224 120.625 120.400 0.003 0.000 2.418 25 K HA 0.313 4.633 4.320 0.000 0.000 0.195 25 K C 1.512 178.113 176.600 0.002 0.000 1.035 25 K CA 1.346 57.634 56.287 0.002 0.000 1.003 25 K CB -0.148 32.355 32.500 0.004 0.000 0.793 25 K HN 0.870 nan 8.250 nan 0.000 0.494 26 G N 0.657 109.461 108.800 0.005 0.000 2.490 26 G HA2 0.377 4.337 3.960 0.000 0.000 0.211 26 G HA3 0.377 4.337 3.960 0.000 0.000 0.211 26 G C 0.464 175.362 174.900 -0.004 0.000 1.159 26 G CA 0.352 45.456 45.100 0.007 0.000 0.819 26 G HN 0.614 nan 8.290 nan 0.000 0.539 27 G N -1.094 107.697 108.800 -0.014 0.000 2.333 27 G HA2 0.331 4.291 3.960 0.000 0.000 0.288 27 G HA3 0.331 4.291 3.960 0.000 0.000 0.288 27 G C -0.922 173.943 174.900 -0.058 0.000 1.286 27 G CA -0.504 44.574 45.100 -0.037 0.000 0.865 27 G HN 0.344 nan 8.290 nan 0.000 0.506 28 R N -0.584 119.857 120.500 -0.098 0.000 2.817 28 R HA 0.390 4.730 4.340 0.000 0.000 0.264 28 R C -0.453 175.742 176.300 -0.175 0.000 1.009 28 R CA 0.168 56.185 56.100 -0.138 0.000 1.133 28 R CB 0.085 30.275 30.300 -0.183 0.000 1.013 28 R HN 0.487 nan 8.270 nan 0.000 0.453 29 I N 1.423 121.899 120.570 -0.157 0.000 2.957 29 I HA 0.226 4.396 4.170 0.000 0.000 0.310 29 I C 0.034 176.045 176.117 -0.176 0.000 1.063 29 I CA -0.991 60.254 61.300 -0.090 0.000 1.033 29 I CB 1.497 39.521 38.000 0.040 0.000 1.230 29 I HN 0.576 nan 8.210 nan 0.000 0.447 30 F N 1.862 121.749 119.950 -0.106 0.000 2.220 30 F HA 0.190 4.717 4.527 0.000 0.000 0.266 30 F C 1.044 176.652 175.800 -0.321 0.000 1.279 30 F CA 0.877 58.753 58.000 -0.207 0.000 1.066 30 F CB -0.973 37.940 39.000 -0.145 0.000 0.981 30 F HN 0.538 nan 8.300 nan 0.000 0.537 31 S N -0.655 114.997 115.700 -0.079 0.000 3.155 31 S HA -0.140 4.330 4.470 0.000 0.000 0.857 31 S C -1.006 173.343 174.600 -0.418 0.000 1.046 31 S CA -0.852 57.271 58.200 -0.128 0.000 1.228 31 S CB -2.088 61.100 63.200 -0.020 0.000 0.867 31 S HN 0.327 nan 8.310 nan 0.000 0.250 32 F N 1.059 121.041 119.950 0.054 0.000 2.679 32 F HA 0.941 5.468 4.527 0.000 0.000 0.341 32 F C 0.960 176.756 175.800 -0.007 0.000 1.095 32 F CA -0.142 57.873 58.000 0.026 0.000 1.004 32 F CB 2.156 41.164 39.000 0.013 0.000 1.388 32 F HN 0.973 nan 8.300 nan 0.000 0.505 33 T N -0.145 114.516 114.554 0.179 0.000 2.932 33 T HA 0.786 5.136 4.350 0.000 0.000 0.318 33 T C -1.584 173.045 174.700 -0.118 0.000 1.265 33 T CA -0.312 61.764 62.100 -0.040 0.000 1.036 33 T CB 1.311 70.153 68.868 -0.043 0.000 1.209 33 T HN 1.013 nan 8.240 nan 0.000 0.484 34 A N 3.207 125.854 122.820 -0.289 0.000 2.524 34 A HA 0.963 5.283 4.320 0.000 0.000 0.286 34 A C -1.825 175.591 177.584 -0.280 0.000 1.203 34 A CA -0.777 51.138 52.037 -0.204 0.000 0.736 34 A CB 1.716 20.643 19.000 -0.121 0.000 1.322 34 A HN 0.869 nan 8.150 nan 0.000 0.424 35 L N 1.101 122.264 121.223 -0.101 0.000 2.543 35 L HA 0.676 5.016 4.340 0.000 0.000 0.265 35 L C -0.861 176.036 176.870 0.045 0.000 0.945 35 L CA 0.059 54.903 54.840 0.006 0.000 0.869 35 L CB 1.817 43.929 42.059 0.089 0.000 1.294 35 L HN 1.243 nan 8.230 nan 0.000 0.405 36 T N 1.128 115.733 114.554 0.086 0.000 2.841 36 T HA 0.859 5.209 4.350 0.000 0.000 0.296 36 T C -0.882 173.892 174.700 0.122 0.000 1.166 36 T CA -0.689 61.453 62.100 0.072 0.000 1.007 36 T CB 2.369 71.253 68.868 0.028 0.000 1.253 36 T HN 0.326 nan 8.240 nan 0.000 0.511 37 V N 0.704 120.670 119.914 0.087 0.000 2.808 37 V HA 0.555 4.675 4.120 0.000 0.000 0.308 37 V C 0.527 176.659 176.094 0.063 0.000 1.099 37 V CA -0.877 61.484 62.300 0.103 0.000 0.920 37 V CB 1.335 33.211 31.823 0.088 0.000 1.014 37 V HN 0.927 nan 8.190 nan 0.000 0.425 38 V N 1.818 121.770 119.914 0.065 0.000 2.790 38 V HA 0.815 4.935 4.120 0.000 0.000 0.204 38 V C 1.216 177.331 176.094 0.035 0.000 1.189 38 V CA 1.229 63.552 62.300 0.039 0.000 1.268 38 V CB -0.366 31.475 31.823 0.030 0.000 0.913 38 V HN 1.647 nan 8.190 nan 0.000 0.502 39 G N 0.898 109.717 108.800 0.033 0.000 2.710 39 G HA2 -0.058 3.903 3.960 0.000 0.000 0.668 39 G HA3 -0.058 3.903 3.960 0.000 0.000 0.668 39 G C -0.254 174.655 174.900 0.016 0.000 1.320 39 G CA 0.427 45.541 45.100 0.023 0.000 0.860 39 G HN 0.898 nan 8.290 nan 0.000 0.538 40 D N -2.482 117.923 120.400 0.010 0.000 2.153 40 D HA 0.408 5.048 4.640 0.000 0.000 0.388 40 D C 1.639 177.942 176.300 0.005 0.000 1.014 40 D CA 1.850 55.855 54.000 0.008 0.000 0.906 40 D CB -0.004 40.800 40.800 0.007 0.000 1.552 40 D HN 2.306 nan 8.370 nan 0.000 0.522 41 G N 1.551 110.347 108.800 -0.006 0.000 3.047 41 G HA2 -0.323 3.637 3.960 0.000 0.000 0.203 41 G HA3 -0.323 3.637 3.960 0.000 0.000 0.203 41 G C 1.090 175.972 174.900 -0.030 0.000 1.444 41 G CA 0.238 45.328 45.100 -0.018 0.000 1.020 41 G HN 0.230 nan 8.290 nan 0.000 0.563 42 N N 2.593 121.283 118.700 -0.016 0.000 2.430 42 N HA 0.096 4.836 4.740 0.000 0.000 0.186 42 N C 1.394 176.892 175.510 -0.019 0.000 1.032 42 N CA 2.160 55.200 53.050 -0.015 0.000 0.893 42 N CB -0.141 38.343 38.487 -0.006 0.000 0.957 42 N HN 1.805 nan 8.380 nan 0.000 0.442 43 G N 0.365 109.153 108.800 -0.020 0.000 2.614 43 G HA2 -0.081 3.879 3.960 0.000 0.000 0.223 43 G HA3 -0.081 3.879 3.960 0.000 0.000 0.223 43 G C -0.568 174.328 174.900 -0.006 0.000 1.171 43 G CA -0.772 44.317 45.100 -0.019 0.000 0.938 43 G HN 0.183 nan 8.290 nan 0.000 0.561 44 R N -0.627 119.871 120.500 -0.002 0.000 2.522 44 R HA 0.649 4.989 4.340 0.000 0.000 0.273 44 R C -1.181 175.128 176.300 0.016 0.000 1.133 44 R CA -0.646 55.459 56.100 0.009 0.000 0.969 44 R CB 2.648 32.954 30.300 0.010 0.000 1.235 44 R HN 0.502 nan 8.270 nan 0.000 0.433 45 V N 1.179 121.110 119.914 0.027 0.000 3.102 45 V HA 0.993 5.113 4.120 0.000 0.000 0.312 45 V C -1.145 174.993 176.094 0.073 0.000 1.135 45 V CA -0.506 61.820 62.300 0.044 0.000 1.022 45 V CB 2.354 34.200 31.823 0.039 0.000 1.056 45 V HN 0.846 nan 8.190 nan 0.000 0.436 46 G N 3.090 111.949 108.800 0.099 0.000 2.715 46 G HA2 0.558 4.518 3.960 0.000 0.000 0.297 46 G HA3 0.558 4.518 3.960 0.000 0.000 0.297 46 G C -1.351 173.651 174.900 0.171 0.000 1.386 46 G CA -0.277 44.904 45.100 0.134 0.000 1.157 46 G HN 1.136 nan 8.290 nan 0.000 0.585 47 F N 1.360 121.313 119.950 0.004 0.000 2.377 47 F HA 0.956 5.483 4.527 0.000 0.000 0.335 47 F C 0.393 176.208 175.800 0.025 0.000 1.099 47 F CA -1.930 56.077 58.000 0.011 0.000 1.072 47 F CB 1.537 40.543 39.000 0.009 0.000 1.417 47 F HN 0.774 nan 8.300 nan 0.000 0.495 48 G N -0.290 108.398 108.800 -0.186 0.000 2.761 48 G HA2 0.402 4.362 3.960 0.000 0.000 0.296 48 G HA3 0.402 4.362 3.960 0.000 0.000 0.296 48 G C -2.770 172.126 174.900 -0.007 0.000 1.416 48 G CA -0.736 44.197 45.100 -0.280 0.000 1.105 48 G HN 0.886 nan 8.290 nan 0.000 0.565 49 Y N 1.949 122.179 120.300 -0.116 0.000 2.353 49 Y HA 0.597 5.147 4.550 0.000 0.000 0.340 49 Y C 0.512 176.410 175.900 -0.003 0.000 0.972 49 Y CA -0.314 57.793 58.100 0.011 0.000 1.157 49 Y CB 1.652 40.148 38.460 0.059 0.000 1.157 49 Y HN 0.654 nan 8.280 nan 0.000 0.495 50 G N 7.042 115.663 108.800 -0.299 0.000 2.487 50 G HA2 0.387 4.347 3.960 0.000 0.000 0.314 50 G HA3 0.387 4.347 3.960 0.000 0.000 0.314 50 G C -1.674 173.094 174.900 -0.220 0.000 1.267 50 G CA -0.873 44.122 45.100 -0.174 0.000 0.937 50 G HN 0.563 nan 8.290 nan 0.000 0.481 51 K N 1.376 121.737 120.400 -0.065 0.000 2.316 51 K HA 0.855 5.175 4.320 0.000 0.000 0.251 51 K C -0.739 175.887 176.600 0.044 0.000 0.934 51 K CA -0.546 55.743 56.287 0.003 0.000 0.802 51 K CB 2.145 34.703 32.500 0.096 0.000 1.171 51 K HN 0.856 nan 8.250 nan 0.000 0.426 52 A N 2.706 125.574 122.820 0.081 0.000 2.490 52 A HA 0.282 4.602 4.320 0.000 0.000 0.292 52 A C -0.346 177.336 177.584 0.163 0.000 1.047 52 A CA -0.740 51.351 52.037 0.089 0.000 0.632 52 A CB 0.720 19.751 19.000 0.051 0.000 1.323 52 A HN 0.830 nan 8.150 nan 0.000 0.448 53 R N 0.120 120.700 120.500 0.133 0.000 2.280 53 R HA 0.020 4.360 4.340 0.000 0.000 0.207 53 R C 0.100 176.562 176.300 0.271 0.000 1.043 53 R CA 1.579 57.784 56.100 0.175 0.000 1.006 53 R CB 0.017 30.356 30.300 0.064 0.000 0.885 53 R HN 0.755 nan 8.270 nan 0.000 0.467 54 E N -1.021 119.272 120.200 0.154 0.000 2.272 54 E HA 0.157 4.508 4.350 0.000 0.000 0.269 54 E C 0.387 176.909 176.600 -0.129 0.000 0.877 54 E CA -0.626 55.770 56.400 -0.006 0.000 0.755 54 E CB 1.894 31.571 29.700 -0.038 0.000 1.192 54 E HN -0.288 nan 8.360 nan 0.000 0.422 55 V N 2.110 121.780 119.914 -0.407 0.000 2.380 55 V HA -0.173 3.947 4.120 0.000 0.000 0.251 55 V C -0.917 175.077 176.094 -0.167 0.000 1.063 55 V CA 2.162 64.251 62.300 -0.350 0.000 1.055 55 V CB -1.587 29.972 31.823 -0.441 0.000 0.657 55 V HN 0.738 nan 8.190 nan 0.000 0.455 56 P HA -0.199 nan 4.420 nan 0.000 0.198 56 P C 1.714 178.977 177.300 -0.061 0.000 1.043 56 P CA 2.162 65.211 63.100 -0.085 0.000 0.892 56 P CB -0.363 31.294 31.700 -0.073 0.000 0.701 57 A N 0.422 123.215 122.820 -0.045 0.000 2.016 57 A HA -0.326 3.994 4.320 0.000 0.000 0.225 57 A C 2.434 180.002 177.584 -0.026 0.000 1.230 57 A CA 3.510 55.530 52.037 -0.028 0.000 0.678 57 A CB -1.825 17.166 19.000 -0.015 0.000 0.826 57 A HN 0.394 nan 8.150 nan 0.000 0.484 58 A N -0.309 122.495 122.820 -0.026 0.000 1.837 58 A HA -0.183 4.137 4.320 0.000 0.000 0.216 58 A C 2.212 179.762 177.584 -0.057 0.000 1.210 58 A CA 1.789 53.807 52.037 -0.031 0.000 0.632 58 A CB -0.931 18.060 19.000 -0.015 0.000 0.843 58 A HN 0.991 nan 8.150 nan 0.000 0.448 59 I N -0.768 119.763 120.570 -0.065 0.000 2.300 59 I HA -0.360 3.810 4.170 0.000 0.000 0.252 59 I C 2.567 178.654 176.117 -0.049 0.000 1.119 59 I CA 2.533 63.795 61.300 -0.064 0.000 1.384 59 I CB -0.187 37.777 38.000 -0.060 0.000 1.062 59 I HN 0.607 nan 8.210 nan 0.000 0.426 60 Q N 1.487 121.261 119.800 -0.043 0.000 1.993 60 Q HA -0.274 4.067 4.340 0.000 0.000 0.202 60 Q C 2.129 178.110 176.000 -0.031 0.000 0.984 60 Q CA 2.216 57.999 55.803 -0.034 0.000 0.837 60 Q CB -0.239 28.482 28.738 -0.030 0.000 0.902 60 Q HN 0.420 nan 8.270 nan 0.000 0.423 61 K N -0.130 120.252 120.400 -0.030 0.000 2.113 61 K HA -0.184 4.136 4.320 0.000 0.000 0.208 61 K C 2.067 178.646 176.600 -0.035 0.000 1.047 61 K CA 1.105 57.376 56.287 -0.026 0.000 0.928 61 K CB -0.369 32.121 32.500 -0.017 0.000 0.716 61 K HN 0.354 nan 8.250 nan 0.000 0.446 62 A N 1.430 124.222 122.820 -0.047 0.000 1.883 62 A HA -0.223 4.097 4.320 0.000 0.000 0.217 62 A C 2.102 179.658 177.584 -0.046 0.000 1.186 62 A CA 1.689 53.694 52.037 -0.053 0.000 0.624 62 A CB -0.354 18.609 19.000 -0.061 0.000 0.822 62 A HN 0.111 nan 8.150 nan 0.000 0.444 63 M N -0.772 118.807 119.600 -0.035 0.000 2.066 63 M HA -0.090 4.390 4.480 0.000 0.000 0.259 63 M C 1.981 178.263 176.300 -0.031 0.000 1.074 63 M CA 1.467 56.750 55.300 -0.028 0.000 1.114 63 M CB -1.807 30.779 32.600 -0.023 0.000 1.306 63 M HN 0.438 nan 8.290 nan 0.000 0.411 64 E N 0.619 120.802 120.200 -0.028 0.000 2.197 64 E HA -0.261 4.089 4.350 0.000 0.000 0.205 64 E C 1.997 178.578 176.600 -0.031 0.000 1.029 64 E CA 1.745 58.130 56.400 -0.025 0.000 0.828 64 E CB -0.059 29.628 29.700 -0.021 0.000 0.737 64 E HN 0.266 nan 8.360 nan 0.000 0.464 65 K N -0.358 120.016 120.400 -0.043 0.000 2.168 65 K HA 0.178 4.498 4.320 0.000 0.000 0.201 65 K C 1.845 178.399 176.600 -0.078 0.000 1.049 65 K CA 1.127 57.378 56.287 -0.059 0.000 0.974 65 K CB -0.533 31.925 32.500 -0.070 0.000 0.792 65 K HN 0.052 nan 8.250 nan 0.000 0.463 66 A N 1.137 123.908 122.820 -0.082 0.000 1.940 66 A HA -0.292 4.028 4.320 0.000 0.000 0.221 66 A C 2.153 179.712 177.584 -0.041 0.000 1.190 66 A CA 2.238 54.231 52.037 -0.074 0.000 0.647 66 A CB -0.610 18.366 19.000 -0.040 0.000 0.821 66 A HN 0.314 nan 8.150 nan 0.000 0.457 67 R N -0.112 120.370 120.500 -0.030 0.000 2.122 67 R HA -0.121 4.219 4.340 0.000 0.000 0.236 67 R C 1.570 177.859 176.300 -0.019 0.000 1.129 67 R CA 1.875 57.964 56.100 -0.018 0.000 0.925 67 R CB -0.381 29.910 30.300 -0.017 0.000 0.850 67 R HN 0.670 nan 8.270 nan 0.000 0.431 68 R N 0.774 121.258 120.500 -0.026 0.000 3.160 68 R HA -0.008 4.332 4.340 0.000 0.000 0.266 68 R C 0.356 176.640 176.300 -0.027 0.000 1.167 68 R CA 0.430 56.516 56.100 -0.024 0.000 1.124 68 R CB -0.244 30.040 30.300 -0.026 0.000 1.034 68 R HN 0.597 nan 8.270 nan 0.000 0.536 69 N N -0.485 118.201 118.700 -0.023 0.000 2.701 69 N HA -0.213 4.527 4.740 0.000 0.000 0.250 69 N C -0.731 174.781 175.510 0.004 0.000 1.046 69 N CA 0.777 53.817 53.050 -0.016 0.000 0.733 69 N CB -0.863 37.595 38.487 -0.048 0.000 0.973 69 N HN 0.336 nan 8.380 nan 0.000 0.541 70 M N 0.608 120.213 119.600 0.008 0.000 2.249 70 M HA 0.169 4.649 4.480 0.000 0.000 0.340 70 M C 0.674 176.991 176.300 0.030 0.000 1.166 70 M CA -0.127 55.185 55.300 0.021 0.000 1.115 70 M CB 0.030 32.638 32.600 0.014 0.000 1.606 70 M HN 0.274 nan 8.290 nan 0.000 0.448 71 I N 4.128 124.722 120.570 0.039 0.000 2.354 71 I HA 0.211 4.381 4.170 0.000 0.000 0.286 71 I C 0.025 176.159 176.117 0.028 0.000 1.007 71 I CA -0.414 60.910 61.300 0.040 0.000 1.167 71 I CB 0.500 38.534 38.000 0.057 0.000 1.320 71 I HN 0.501 nan 8.210 nan 0.000 0.458 72 N N 5.958 124.672 118.700 0.023 0.000 2.411 72 N HA 0.052 4.792 4.740 0.000 0.000 0.265 72 N C -1.102 174.418 175.510 0.017 0.000 1.266 72 N CA 0.390 53.451 53.050 0.018 0.000 0.889 72 N CB 0.594 39.091 38.487 0.017 0.000 1.069 72 N HN 0.295 nan 8.380 nan 0.000 0.476 73 V N 3.206 123.127 119.914 0.012 0.000 2.349 73 V HA 0.420 4.540 4.120 0.000 0.000 0.284 73 V C 0.424 176.522 176.094 0.006 0.000 1.014 73 V CA -1.175 61.130 62.300 0.008 0.000 0.826 73 V CB 0.943 32.766 31.823 0.001 0.000 1.009 73 V HN 0.807 nan 8.190 nan 0.000 0.431 74 A N 5.902 128.729 122.820 0.013 0.000 2.583 74 A HA 0.496 4.816 4.320 0.000 0.000 0.231 74 A C -0.365 177.223 177.584 0.008 0.000 1.065 74 A CA 0.555 52.602 52.037 0.015 0.000 0.760 74 A CB 0.200 19.217 19.000 0.029 0.000 1.001 74 A HN 0.824 nan 8.150 nan 0.000 0.509 75 L N 1.873 123.101 121.223 0.007 0.000 3.481 75 L HA 0.251 4.591 4.340 0.000 0.000 0.267 75 L C -1.125 175.745 176.870 0.001 0.000 0.972 75 L CA -0.154 54.685 54.840 -0.002 0.000 1.150 75 L CB 1.072 43.120 42.059 -0.018 0.000 1.902 75 L HN 1.084 nan 8.230 nan 0.000 0.561 76 N N 3.001 121.704 118.700 0.005 0.000 2.312 76 N HA 0.449 5.189 4.740 0.000 0.000 0.296 76 N C 0.401 175.912 175.510 0.001 0.000 1.193 76 N CA -0.611 52.442 53.050 0.005 0.000 0.773 76 N CB 1.712 40.207 38.487 0.013 0.000 1.435 76 N HN 0.670 nan 8.380 nan 0.000 0.484 77 N N 1.086 119.786 118.700 0.001 0.000 2.741 77 N HA -0.176 4.564 4.740 0.000 0.000 0.250 77 N C 0.188 175.694 175.510 -0.008 0.000 1.115 77 N CA 1.106 54.156 53.050 -0.000 0.000 0.724 77 N CB -1.125 37.365 38.487 0.005 0.000 1.090 77 N HN 1.016 nan 8.380 nan 0.000 0.558 78 G N -0.582 108.208 108.800 -0.016 0.000 2.422 78 G HA2 -0.295 3.665 3.960 0.000 0.000 0.301 78 G HA3 -0.295 3.665 3.960 0.000 0.000 0.301 78 G C 0.099 174.973 174.900 -0.044 0.000 0.981 78 G CA 1.643 46.722 45.100 -0.035 0.000 0.994 78 G HN 0.882 nan 8.290 nan 0.000 0.514 79 T N -1.496 113.038 114.554 -0.034 0.000 2.841 79 T HA 0.520 4.870 4.350 0.000 0.000 0.296 79 T C 0.507 175.188 174.700 -0.032 0.000 1.166 79 T CA -0.704 61.376 62.100 -0.033 0.000 1.007 79 T CB 1.146 70.005 68.868 -0.014 0.000 1.253 79 T HN 0.268 nan 8.240 nan 0.000 0.511 80 L N 2.989 124.189 121.223 -0.039 0.000 2.718 80 L HA 0.183 4.524 4.340 0.000 0.000 0.242 80 L C 1.366 178.218 176.870 -0.030 0.000 1.203 80 L CA 1.135 55.944 54.840 -0.051 0.000 1.011 80 L CB -1.777 40.234 42.059 -0.079 0.000 1.250 80 L HN 1.014 nan 8.230 nan 0.000 0.437 81 Q N 0.549 120.359 119.800 0.016 0.000 2.363 81 Q HA -0.330 4.010 4.340 0.000 0.000 0.409 81 Q C 0.123 176.201 176.000 0.130 0.000 1.118 81 Q CA 2.597 58.450 55.803 0.083 0.000 0.966 81 Q CB -0.664 28.160 28.738 0.143 0.000 1.795 81 Q HN 0.864 nan 8.270 nan 0.000 0.941 82 H N -0.955 118.124 119.070 0.015 0.000 2.834 82 H HA 0.723 5.279 4.556 0.000 0.000 0.369 82 H C -2.683 172.672 175.328 0.045 0.000 1.174 82 H CA -2.215 53.852 56.048 0.031 0.000 1.165 82 H CB 1.702 31.486 29.762 0.037 0.000 1.820 82 H HN 0.162 nan 8.280 nan 0.000 0.558 83 P HA 0.083 nan 4.420 nan 0.000 0.271 83 P C -0.872 176.492 177.300 0.107 0.000 1.226 83 P CA -0.121 63.018 63.100 0.066 0.000 0.765 83 P CB 1.439 33.286 31.700 0.246 0.000 0.835 84 V N 3.712 123.690 119.914 0.108 0.000 2.888 84 V HA 0.431 4.551 4.120 0.000 0.000 0.309 84 V C -0.722 175.554 176.094 0.304 0.000 1.114 84 V CA -0.899 61.472 62.300 0.119 0.000 0.940 84 V CB 2.448 34.201 31.823 -0.117 0.000 1.021 84 V HN 0.546 nan 8.190 nan 0.000 0.426 85 K N 4.242 124.796 120.400 0.258 0.000 2.164 85 K HA 0.851 5.171 4.320 0.000 0.000 0.258 85 K C -0.418 176.257 176.600 0.124 0.000 0.951 85 K CA -0.063 56.370 56.287 0.243 0.000 0.844 85 K CB 1.891 34.453 32.500 0.104 0.000 1.099 85 K HN 0.978 nan 8.250 nan 0.000 0.435 86 G N 1.282 110.150 108.800 0.112 0.000 2.672 86 G HA2 0.641 4.601 3.960 0.000 0.000 0.292 86 G HA3 0.641 4.601 3.960 0.000 0.000 0.292 86 G C -1.264 173.681 174.900 0.075 0.000 1.375 86 G CA -0.606 44.539 45.100 0.074 0.000 0.890 86 G HN 0.626 nan 8.290 nan 0.000 0.476 87 V N -2.199 117.757 119.914 0.070 0.000 3.206 87 V HA 0.882 5.002 4.120 0.000 0.000 0.305 87 V C -1.247 174.922 176.094 0.126 0.000 1.257 87 V CA -1.011 61.337 62.300 0.080 0.000 1.057 87 V CB 2.191 34.046 31.823 0.054 0.000 1.075 87 V HN 1.259 nan 8.190 nan 0.000 0.443 88 H N 1.598 120.666 119.070 -0.002 0.000 3.267 88 H HA 0.347 4.903 4.556 0.000 0.000 0.319 88 H C 0.334 175.658 175.328 -0.007 0.000 1.191 88 H CA 0.801 56.843 56.048 -0.010 0.000 1.562 88 H CB 1.477 31.222 29.762 -0.029 0.000 2.076 88 H HN 1.684 nan 8.280 nan 0.000 0.429 89 T N 1.430 115.817 114.554 -0.279 0.000 13.732 89 T HA -0.355 3.995 4.350 0.000 0.000 0.419 89 T C 1.653 176.333 174.700 -0.033 0.000 1.441 89 T CA 2.527 64.522 62.100 -0.175 0.000 2.344 89 T CB -1.661 67.073 68.868 -0.223 0.000 2.781 89 T HN 0.834 nan 8.240 nan 0.000 0.464 90 G N 1.843 110.655 108.800 0.019 0.000 2.604 90 G HA2 0.143 4.103 3.960 0.000 0.000 0.216 90 G HA3 0.143 4.103 3.960 0.000 0.000 0.216 90 G C 1.037 175.968 174.900 0.051 0.000 1.265 90 G CA 1.492 46.614 45.100 0.036 0.000 0.804 90 G HN 1.404 nan 8.290 nan 0.000 0.579 91 S N 0.071 115.815 115.700 0.073 0.000 2.585 91 S HA 0.483 4.953 4.470 0.000 0.000 0.273 91 S C -0.130 174.521 174.600 0.085 0.000 1.339 91 S CA -0.356 57.889 58.200 0.076 0.000 1.028 91 S CB 0.302 63.538 63.200 0.061 0.000 0.906 91 S HN 0.403 nan 8.310 nan 0.000 0.528 92 R N 2.204 122.769 120.500 0.108 0.000 2.518 92 R HA 0.484 4.824 4.340 0.000 0.000 0.296 92 R C -1.036 175.371 176.300 0.179 0.000 1.080 92 R CA -0.797 55.379 56.100 0.127 0.000 0.922 92 R CB 1.156 31.527 30.300 0.118 0.000 1.184 92 R HN 0.469 nan 8.270 nan 0.000 0.445 93 V N -0.391 119.611 119.914 0.147 0.000 2.881 93 V HA 0.770 4.890 4.120 0.000 0.000 0.316 93 V C -0.878 175.365 176.094 0.248 0.000 1.070 93 V CA -0.953 61.435 62.300 0.147 0.000 0.976 93 V CB 2.038 33.900 31.823 0.064 0.000 1.038 93 V HN 0.636 nan 8.190 nan 0.000 0.446 94 F N 4.799 124.759 119.950 0.017 0.000 2.730 94 F HA 0.800 5.327 4.527 0.000 0.000 0.335 94 F C -0.738 175.050 175.800 -0.021 0.000 1.212 94 F CA -1.390 56.619 58.000 0.015 0.000 1.016 94 F CB 1.774 40.813 39.000 0.065 0.000 1.290 94 F HN 0.777 nan 8.300 nan 0.000 0.495 95 M N 4.185 123.544 119.600 -0.402 0.000 2.821 95 M HA 0.658 5.138 4.480 0.000 0.000 0.304 95 M C -1.346 174.593 176.300 -0.602 0.000 1.233 95 M CA -1.032 53.967 55.300 -0.502 0.000 0.851 95 M CB 2.128 34.590 32.600 -0.230 0.000 1.723 95 M HN 0.489 nan 8.290 nan 0.000 0.493 96 Q N 1.831 121.387 119.800 -0.407 0.000 2.313 96 Q HA 0.388 4.728 4.340 0.000 0.000 0.255 96 Q C -2.885 173.021 176.000 -0.158 0.000 0.944 96 Q CA -1.550 54.084 55.803 -0.283 0.000 0.881 96 Q CB 2.723 31.265 28.738 -0.327 0.000 1.375 96 Q HN 0.379 nan 8.270 nan 0.000 0.422 97 P HA 0.044 nan 4.420 nan 0.000 0.254 97 P C -0.426 176.846 177.300 -0.047 0.000 1.186 97 P CA 0.398 63.459 63.100 -0.064 0.000 0.868 97 P CB -0.098 31.581 31.700 -0.035 0.000 0.856 98 A N 4.014 126.805 122.820 -0.049 0.000 2.386 98 A HA 0.171 4.492 4.320 0.000 0.000 0.246 98 A C 0.774 178.349 177.584 -0.015 0.000 1.089 98 A CA -0.232 51.784 52.037 -0.034 0.000 0.790 98 A CB -0.033 18.948 19.000 -0.033 0.000 1.042 98 A HN 0.432 nan 8.150 nan 0.000 0.497 99 S N 0.381 116.075 115.700 -0.009 0.000 2.429 99 S HA 0.180 4.650 4.470 0.000 0.000 0.292 99 S C 0.216 174.818 174.600 0.003 0.000 1.183 99 S CA -0.218 57.981 58.200 -0.001 0.000 1.088 99 S CB -0.841 62.359 63.200 0.001 0.000 1.018 99 S HN 0.619 nan 8.310 nan 0.000 0.511 100 E N 3.060 123.263 120.200 0.006 0.000 3.231 100 E HA 0.077 4.427 4.350 0.000 0.000 0.271 100 E C 1.325 177.934 176.600 0.016 0.000 0.877 100 E CA 1.873 58.281 56.400 0.014 0.000 0.973 100 E CB -0.168 29.541 29.700 0.014 0.000 0.922 100 E HN 0.934 nan 8.360 nan 0.000 0.532 101 G N 2.132 110.946 108.800 0.024 0.000 2.176 101 G HA2 -0.313 3.647 3.960 0.000 0.000 0.232 101 G HA3 -0.313 3.647 3.960 0.000 0.000 0.232 101 G C 0.829 175.734 174.900 0.008 0.000 0.986 101 G CA 0.844 45.954 45.100 0.016 0.000 0.643 101 G HN 0.833 nan 8.290 nan 0.000 0.522 102 T N -2.471 112.088 114.554 0.008 0.000 2.986 102 T HA 0.548 4.898 4.350 0.000 0.000 0.264 102 T C 1.700 176.399 174.700 -0.002 0.000 0.964 102 T CA 1.170 63.270 62.100 0.000 0.000 0.895 102 T CB 0.533 69.400 68.868 -0.002 0.000 1.163 102 T HN 1.338 nan 8.240 nan 0.000 0.517 103 G N 1.646 110.449 108.800 0.005 0.000 2.481 103 G HA2 0.448 4.408 3.960 0.000 0.000 0.251 103 G HA3 0.448 4.408 3.960 0.000 0.000 0.251 103 G C 0.323 175.224 174.900 0.002 0.000 1.492 103 G CA -0.151 44.948 45.100 -0.001 0.000 1.060 103 G HN 0.855 nan 8.290 nan 0.000 0.553 104 I N -1.528 119.044 120.570 0.003 0.000 6.296 104 I HA -0.170 4.000 4.170 0.000 0.000 0.126 104 I C -0.647 175.461 176.117 -0.016 0.000 1.823 104 I CA 0.179 61.482 61.300 0.004 0.000 2.040 104 I CB -0.754 37.260 38.000 0.025 0.000 3.466 104 I HN 0.291 nan 8.210 nan 0.000 0.170 105 I N 2.485 123.036 120.570 -0.032 0.000 2.560 105 I HA 0.731 4.901 4.170 0.000 0.000 0.278 105 I C 0.222 176.306 176.117 -0.055 0.000 1.089 105 I CA 0.575 61.852 61.300 -0.039 0.000 1.086 105 I CB 1.059 39.038 38.000 -0.037 0.000 1.202 105 I HN 0.349 nan 8.210 nan 0.000 0.471 106 A N 3.846 126.634 122.820 -0.053 0.000 2.791 106 A HA 0.916 5.236 4.320 0.000 0.000 0.309 106 A C -0.350 177.201 177.584 -0.055 0.000 1.200 106 A CA -0.275 51.722 52.037 -0.066 0.000 0.635 106 A CB 0.246 19.200 19.000 -0.077 0.000 1.393 106 A HN 0.531 nan 8.150 nan 0.000 0.557 107 G N -1.002 107.762 108.800 -0.059 0.000 2.580 107 G HA2 0.477 4.437 3.960 0.000 0.000 0.278 107 G HA3 0.477 4.437 3.960 0.000 0.000 0.278 107 G C 0.601 175.481 174.900 -0.035 0.000 1.212 107 G CA 0.072 45.143 45.100 -0.048 0.000 0.939 107 G HN 1.629 nan 8.290 nan 0.000 0.513 108 G N -0.954 107.831 108.800 -0.025 0.000 3.197 108 G HA2 0.525 4.485 3.960 0.000 0.000 0.257 108 G HA3 0.525 4.485 3.960 0.000 0.000 0.257 108 G C 0.536 175.427 174.900 -0.014 0.000 0.835 108 G CA 1.043 46.133 45.100 -0.017 0.000 2.001 108 G HN 1.106 nan 8.290 nan 0.000 0.625 109 A N 1.334 124.142 122.820 -0.021 0.000 1.868 109 A HA 0.242 4.562 4.320 0.000 0.000 0.132 109 A C 1.901 179.467 177.584 -0.030 0.000 1.440 109 A CA 0.605 52.629 52.037 -0.021 0.000 2.235 109 A CB -0.580 18.405 19.000 -0.025 0.000 2.253 109 A HN 0.245 nan 8.150 nan 0.000 1.206 110 M N 0.204 119.778 119.600 -0.042 0.000 2.153 110 M HA -0.290 4.190 4.480 0.000 0.000 0.253 110 M C 2.075 178.353 176.300 -0.036 0.000 1.081 110 M CA 2.395 57.666 55.300 -0.048 0.000 1.076 110 M CB -0.564 32.001 32.600 -0.057 0.000 1.350 110 M HN 0.572 nan 8.290 nan 0.000 0.401 111 R N 0.969 121.451 120.500 -0.030 0.000 2.292 111 R HA -0.252 4.088 4.340 0.000 0.000 0.223 111 R C 2.124 178.419 176.300 -0.008 0.000 1.088 111 R CA 2.817 58.906 56.100 -0.019 0.000 0.849 111 R CB -1.267 29.024 30.300 -0.016 0.000 0.852 111 R HN 0.385 nan 8.270 nan 0.000 0.424 112 A N -0.545 122.273 122.820 -0.004 0.000 1.954 112 A HA -0.217 4.103 4.320 0.000 0.000 0.222 112 A C 2.277 179.866 177.584 0.007 0.000 1.199 112 A CA 2.452 54.493 52.037 0.006 0.000 0.657 112 A CB -1.008 17.998 19.000 0.010 0.000 0.823 112 A HN 0.325 nan 8.150 nan 0.000 0.463 113 V N -0.565 119.346 119.914 -0.005 0.000 3.444 113 V HA -0.087 4.034 4.120 0.000 0.000 0.271 113 V C 1.977 178.063 176.094 -0.013 0.000 1.188 113 V CA 1.379 63.673 62.300 -0.009 0.000 1.168 113 V CB -0.843 30.958 31.823 -0.036 0.000 0.810 113 V HN 0.528 nan 8.190 nan 0.000 0.500 114 L N 0.141 121.357 121.223 -0.011 0.000 2.349 114 L HA 0.159 4.499 4.340 0.000 0.000 0.200 114 L C 1.769 178.640 176.870 0.001 0.000 1.064 114 L CA 0.362 55.191 54.840 -0.017 0.000 0.821 114 L CB -0.234 41.810 42.059 -0.024 0.000 1.027 114 L HN 0.383 nan 8.230 nan 0.000 0.476 115 E N 1.766 121.989 120.200 0.039 0.000 2.773 115 E HA 0.059 4.409 4.350 0.000 0.000 0.302 115 E C 0.487 177.122 176.600 0.059 0.000 1.574 115 E CA 0.242 56.697 56.400 0.091 0.000 1.775 115 E CB 0.080 29.843 29.700 0.104 0.000 1.413 115 E HN 0.398 nan 8.360 nan 0.000 0.471 116 V N -3.446 116.484 119.914 0.027 0.000 3.837 116 V HA 0.310 4.430 4.120 0.000 0.000 0.182 116 V C 1.888 177.987 176.094 0.008 0.000 1.356 116 V CA 0.300 62.615 62.300 0.024 0.000 1.260 116 V CB -0.230 31.609 31.823 0.026 0.000 1.287 116 V HN 0.247 nan 8.190 nan 0.000 0.572 117 A N 1.049 123.866 122.820 -0.005 0.000 2.239 117 A HA 0.503 4.823 4.320 0.000 0.000 0.209 117 A C 1.655 179.212 177.584 -0.044 0.000 1.171 117 A CA 1.105 53.133 52.037 -0.015 0.000 0.768 117 A CB -1.332 17.660 19.000 -0.013 0.000 0.790 117 A HN 2.327 nan 8.150 nan 0.000 0.478 118 G N -0.886 107.874 108.800 -0.067 0.000 2.756 118 G HA2 0.141 4.101 3.960 0.000 0.000 0.272 118 G HA3 0.141 4.101 3.960 0.000 0.000 0.272 118 G C -0.361 174.380 174.900 -0.266 0.000 1.128 118 G CA -0.060 44.948 45.100 -0.154 0.000 1.145 118 G HN 1.740 nan 8.290 nan 0.000 0.545 119 V N -2.172 117.563 119.914 -0.298 0.000 2.567 119 V HA 0.698 4.818 4.120 0.000 0.000 0.298 119 V C 0.298 176.250 176.094 -0.236 0.000 1.047 119 V CA -0.709 61.409 62.300 -0.303 0.000 0.880 119 V CB 1.057 32.795 31.823 -0.142 0.000 1.009 119 V HN 0.511 nan 8.190 nan 0.000 0.429 120 H N 2.903 121.959 119.070 -0.022 0.000 2.652 120 H HA 0.282 4.839 4.556 0.000 0.000 0.274 120 H C 0.666 175.976 175.328 -0.028 0.000 1.021 120 H CA 0.095 56.129 56.048 -0.024 0.000 1.187 120 H CB 0.543 30.294 29.762 -0.018 0.000 1.505 120 H HN 0.766 nan 8.280 nan 0.000 0.530 121 N N 1.932 120.638 118.700 0.009 0.000 2.801 121 N HA 0.193 4.933 4.740 0.000 0.000 0.235 121 N C -0.987 174.499 175.510 -0.040 0.000 1.069 121 N CA -0.047 52.997 53.050 -0.010 0.000 0.946 121 N CB 1.513 39.988 38.487 -0.021 0.000 1.212 121 N HN -0.060 nan 8.380 nan 0.000 0.509 122 V N 1.500 121.390 119.914 -0.040 0.000 2.888 122 V HA 0.504 4.624 4.120 0.000 0.000 0.309 122 V C -0.335 175.707 176.094 -0.087 0.000 1.114 122 V CA -0.790 61.466 62.300 -0.074 0.000 0.940 122 V CB 2.394 34.175 31.823 -0.069 0.000 1.021 122 V HN 0.478 nan 8.190 nan 0.000 0.426 123 L N 3.604 124.746 121.223 -0.135 0.000 2.563 123 L HA 0.848 5.188 4.340 0.000 0.000 0.259 123 L C -0.197 176.525 176.870 -0.247 0.000 1.034 123 L CA 0.005 54.754 54.840 -0.151 0.000 0.899 123 L CB 1.399 43.380 42.059 -0.129 0.000 1.159 123 L HN 0.921 nan 8.230 nan 0.000 0.456 124 A N 3.041 125.733 122.820 -0.213 0.000 2.583 124 A HA 0.926 5.246 4.320 0.000 0.000 0.289 124 A C -1.628 175.849 177.584 -0.179 0.000 1.151 124 A CA -0.599 51.278 52.037 -0.268 0.000 0.695 124 A CB 2.777 21.630 19.000 -0.246 0.000 1.290 124 A HN 0.382 nan 8.150 nan 0.000 0.419 125 K N -0.352 119.946 120.400 -0.170 0.000 2.568 125 K HA 0.680 5.000 4.320 0.000 0.000 0.273 125 K C -1.501 174.991 176.600 -0.179 0.000 0.951 125 K CA -0.196 55.983 56.287 -0.180 0.000 0.854 125 K CB 2.125 34.476 32.500 -0.248 0.000 1.424 125 K HN 1.464 nan 8.250 nan 0.000 0.427 126 A N 2.647 125.357 122.820 -0.183 0.000 2.324 126 A HA 0.668 4.988 4.320 0.000 0.000 0.330 126 A C -1.572 175.908 177.584 -0.172 0.000 1.165 126 A CA -0.532 51.438 52.037 -0.111 0.000 0.813 126 A CB 0.414 19.388 19.000 -0.043 0.000 1.197 126 A HN 0.623 nan 8.150 nan 0.000 0.484 127 Y N 0.658 120.983 120.300 0.042 0.000 2.654 127 Y HA 0.619 5.169 4.550 0.000 0.000 0.327 127 Y C 1.272 177.187 175.900 0.025 0.000 1.122 127 Y CA 0.373 58.493 58.100 0.033 0.000 1.227 127 Y CB 1.614 40.095 38.460 0.034 0.000 1.370 127 Y HN 1.370 nan 8.280 nan 0.000 0.528 128 G N 0.446 109.378 108.800 0.221 0.000 2.553 128 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 128 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 128 G C -0.118 174.832 174.900 0.084 0.000 1.277 128 G CA -0.408 44.761 45.100 0.115 0.000 0.910 128 G HN 1.135 nan 8.290 nan 0.000 0.576 129 S N -1.577 114.159 115.700 0.061 0.000 2.634 129 S HA 0.562 5.032 4.470 0.000 0.000 0.254 129 S C 1.116 175.742 174.600 0.044 0.000 1.299 129 S CA 1.467 59.695 58.200 0.048 0.000 0.974 129 S CB 1.180 64.404 63.200 0.041 0.000 1.001 129 S HN 2.296 nan 8.310 nan 0.000 0.584 130 T N -3.262 111.314 114.554 0.035 0.000 3.403 130 T HA 0.266 4.616 4.350 0.000 0.000 0.308 130 T C -0.020 174.697 174.700 0.028 0.000 0.952 130 T CA -0.466 61.650 62.100 0.027 0.000 0.970 130 T CB -1.306 67.574 68.868 0.020 0.000 1.189 130 T HN 0.742 nan 8.240 nan 0.000 0.528 131 N N 3.617 122.338 118.700 0.036 0.000 2.394 131 N HA 0.012 4.752 4.740 0.000 0.000 0.277 131 N C -1.031 174.503 175.510 0.040 0.000 1.346 131 N CA -1.222 51.854 53.050 0.043 0.000 0.910 131 N CB 0.999 39.515 38.487 0.049 0.000 1.201 131 N HN 0.054 nan 8.380 nan 0.000 0.488 132 P HA -0.306 nan 4.420 nan 0.000 0.216 132 P C 1.665 178.986 177.300 0.035 0.000 1.167 132 P CA 1.667 64.788 63.100 0.035 0.000 0.933 132 P CB -0.274 31.459 31.700 0.055 0.000 0.793 133 I N -2.520 118.106 120.570 0.093 0.000 2.229 133 I HA -0.301 3.869 4.170 0.000 0.000 0.250 133 I C 2.191 178.311 176.117 0.005 0.000 1.096 133 I CA 2.274 63.651 61.300 0.127 0.000 1.358 133 I CB -0.780 37.348 38.000 0.212 0.000 1.047 133 I HN -0.079 nan 8.210 nan 0.000 0.422 134 N N 1.222 119.926 118.700 0.006 0.000 2.132 134 N HA -0.091 4.649 4.740 0.000 0.000 0.187 134 N C 1.950 177.415 175.510 -0.075 0.000 1.038 134 N CA 1.808 54.854 53.050 -0.007 0.000 0.846 134 N CB -0.224 38.309 38.487 0.077 0.000 1.012 134 N HN 0.324 nan 8.380 nan 0.000 0.429 135 V N 1.713 121.606 119.914 -0.034 0.000 2.222 135 V HA -0.268 3.852 4.120 0.000 0.000 0.252 135 V C 2.548 178.571 176.094 -0.119 0.000 1.060 135 V CA 2.109 64.382 62.300 -0.046 0.000 1.027 135 V CB -0.993 30.814 31.823 -0.025 0.000 0.644 135 V HN 0.225 nan 8.190 nan 0.000 0.448 136 V N 2.030 121.852 119.914 -0.153 0.000 2.233 136 V HA -0.354 3.766 4.120 0.000 0.000 0.252 136 V C 2.681 178.535 176.094 -0.399 0.000 1.063 136 V CA 2.954 65.113 62.300 -0.235 0.000 1.032 136 V CB -0.772 30.914 31.823 -0.228 0.000 0.645 136 V HN 0.792 nan 8.190 nan 0.000 0.446 137 R N 0.301 120.432 120.500 -0.614 0.000 2.357 137 R HA 0.130 4.470 4.340 0.000 0.000 0.202 137 R C 1.792 177.822 176.300 -0.449 0.000 1.047 137 R CA 1.216 56.844 56.100 -0.787 0.000 1.034 137 R CB -0.589 29.101 30.300 -1.016 0.000 0.875 137 R HN 0.564 nan 8.270 nan 0.000 0.473 138 A N 1.414 124.080 122.820 -0.257 0.000 1.956 138 A HA -0.065 4.255 4.320 0.000 0.000 0.212 138 A C 2.279 179.830 177.584 -0.055 0.000 1.188 138 A CA 0.992 52.988 52.037 -0.068 0.000 0.675 138 A CB -0.436 18.570 19.000 0.009 0.000 0.845 138 A HN 0.501 nan 8.150 nan 0.000 0.455 139 T N -1.344 113.157 114.554 -0.088 0.000 2.867 139 T HA -0.036 4.314 4.350 0.000 0.000 0.268 139 T C 1.819 176.479 174.700 -0.068 0.000 1.057 139 T CA 1.435 63.496 62.100 -0.064 0.000 1.136 139 T CB -0.522 68.300 68.868 -0.077 0.000 0.874 139 T HN 0.292 nan 8.240 nan 0.000 0.466 140 I N 1.480 121.984 120.570 -0.110 0.000 2.315 140 I HA -0.101 4.069 4.170 0.000 0.000 0.248 140 I C 1.774 177.868 176.117 -0.038 0.000 1.117 140 I CA 1.440 62.690 61.300 -0.083 0.000 1.404 140 I CB -0.368 37.549 38.000 -0.139 0.000 1.071 140 I HN 0.200 nan 8.210 nan 0.000 0.419 141 D N 0.640 121.019 120.400 -0.036 0.000 2.363 141 D HA -0.031 4.609 4.640 0.000 0.000 0.226 141 D C 1.862 178.173 176.300 0.019 0.000 1.020 141 D CA 0.635 54.641 54.000 0.011 0.000 0.892 141 D CB 0.025 40.851 40.800 0.043 0.000 0.900 141 D HN 0.370 nan 8.370 nan 0.000 0.531 142 G N -0.089 108.714 108.800 0.004 0.000 2.486 142 G HA2 -0.029 3.931 3.960 0.000 0.000 0.210 142 G HA3 -0.029 3.931 3.960 0.000 0.000 0.210 142 G C 1.225 176.121 174.900 -0.006 0.000 1.168 142 G CA -0.270 44.836 45.100 0.010 0.000 0.820 142 G HN 0.246 nan 8.290 nan 0.000 0.544 143 L N 1.080 122.291 121.223 -0.019 0.000 2.762 143 L HA 0.191 4.531 4.340 0.000 0.000 0.250 143 L C 1.408 178.277 176.870 -0.002 0.000 1.160 143 L CA 0.317 55.143 54.840 -0.023 0.000 0.951 143 L CB 0.083 42.124 42.059 -0.031 0.000 1.148 143 L HN 0.170 nan 8.230 nan 0.000 0.424 144 E N -0.441 119.766 120.200 0.011 0.000 2.676 144 E HA 0.098 4.448 4.350 0.000 0.000 0.222 144 E C 0.484 177.105 176.600 0.035 0.000 0.968 144 E CA 0.074 56.488 56.400 0.025 0.000 1.090 144 E CB 0.662 30.380 29.700 0.030 0.000 1.066 144 E HN 0.486 nan 8.360 nan 0.000 0.496 145 N N 0.284 119.007 118.700 0.039 0.000 2.382 145 N HA 0.072 4.812 4.740 0.000 0.000 0.200 145 N C 1.014 176.585 175.510 0.101 0.000 1.122 145 N CA 0.097 53.185 53.050 0.062 0.000 0.870 145 N CB 0.134 38.658 38.487 0.063 0.000 1.176 145 N HN 0.186 nan 8.380 nan 0.000 0.474 146 M N 1.337 120.986 119.600 0.081 0.000 2.356 146 M HA 0.222 4.702 4.480 0.000 0.000 0.348 146 M C -0.517 175.906 176.300 0.204 0.000 1.595 146 M CA 0.141 55.541 55.300 0.166 0.000 1.095 146 M CB -0.047 32.506 32.600 -0.078 0.000 1.963 146 M HN -0.190 nan 8.290 nan 0.000 0.459 147 N N 2.399 121.269 118.700 0.283 0.000 2.503 147 N HA 0.178 4.918 4.740 0.000 0.000 0.267 147 N C -0.697 174.872 175.510 0.100 0.000 1.214 147 N CA -0.193 52.929 53.050 0.120 0.000 0.959 147 N CB 1.613 40.124 38.487 0.041 0.000 1.142 147 N HN 0.781 nan 8.380 nan 0.000 0.455 148 S N 1.161 116.894 115.700 0.056 0.000 2.433 148 S HA 0.352 4.822 4.470 0.000 0.000 0.310 148 S C -1.685 172.928 174.600 0.020 0.000 1.097 148 S CA -1.763 56.462 58.200 0.041 0.000 1.103 148 S CB 1.001 64.219 63.200 0.031 0.000 0.992 148 S HN 0.203 nan 8.310 nan 0.000 0.469 149 P HA -0.147 nan 4.420 nan 0.000 0.218 149 P C 1.008 178.310 177.300 0.004 0.000 1.150 149 P CA 1.062 64.163 63.100 0.002 0.000 0.841 149 P CB 0.135 31.836 31.700 0.002 0.000 0.784 150 E N -1.902 118.302 120.200 0.008 0.000 2.463 150 E HA -0.122 4.228 4.350 0.000 0.000 0.201 150 E C 1.527 178.131 176.600 0.007 0.000 1.045 150 E CA 0.791 57.195 56.400 0.007 0.000 0.872 150 E CB -0.251 29.454 29.700 0.009 0.000 0.797 150 E HN 0.372 nan 8.360 nan 0.000 0.538 151 M N -1.202 118.403 119.600 0.008 0.000 2.249 151 M HA 0.031 4.511 4.480 0.000 0.000 0.318 151 M C 1.324 177.626 176.300 0.004 0.000 0.930 151 M CA 0.185 55.490 55.300 0.008 0.000 1.080 151 M CB 0.698 33.306 32.600 0.013 0.000 1.797 151 M HN -0.144 nan 8.290 nan 0.000 0.619 152 V N 0.827 120.740 119.914 -0.001 0.000 2.273 152 V HA -0.058 4.062 4.120 0.000 0.000 0.242 152 V C 2.602 178.690 176.094 -0.009 0.000 1.035 152 V CA 2.053 64.347 62.300 -0.010 0.000 1.013 152 V CB -0.989 30.820 31.823 -0.022 0.000 0.652 152 V HN 0.577 nan 8.190 nan 0.000 0.452 153 A N 0.230 123.046 122.820 -0.007 0.000 1.948 153 A HA -0.199 4.121 4.320 0.000 0.000 0.220 153 A C 2.375 179.957 177.584 -0.003 0.000 1.177 153 A CA 2.169 54.203 52.037 -0.006 0.000 0.636 153 A CB -0.907 18.091 19.000 -0.004 0.000 0.815 153 A HN 0.639 nan 8.150 nan 0.000 0.449 154 A N -0.312 122.507 122.820 -0.001 0.000 2.084 154 A HA -0.148 4.172 4.320 0.000 0.000 0.221 154 A C 1.319 178.903 177.584 0.000 0.000 1.161 154 A CA 1.352 53.390 52.037 0.001 0.000 0.653 154 A CB -0.441 18.560 19.000 0.003 0.000 0.802 154 A HN 0.528 nan 8.150 nan 0.000 0.457 155 K N 1.212 121.611 120.400 -0.002 0.000 2.110 155 K HA 0.257 4.577 4.320 0.000 0.000 0.260 155 K C -0.423 176.175 176.600 -0.003 0.000 1.126 155 K CA 0.160 56.446 56.287 -0.003 0.000 1.005 155 K CB 0.132 32.629 32.500 -0.005 0.000 1.336 155 K HN 0.279 nan 8.250 nan 0.000 0.369 156 R N 0.416 120.915 120.500 -0.002 0.000 2.709 156 R HA 0.384 4.724 4.340 0.000 0.000 0.270 156 R C -0.285 176.015 176.300 -0.001 0.000 1.038 156 R CA -0.725 55.374 56.100 -0.002 0.000 0.872 156 R CB 1.696 31.995 30.300 -0.002 0.000 1.259 156 R HN 0.624 nan 8.270 nan 0.000 0.473 157 G N 0.530 109.330 108.800 -0.001 0.000 3.214 157 G HA2 0.633 4.593 3.960 0.000 0.000 0.188 157 G HA3 0.633 4.593 3.960 0.000 0.000 0.188 157 G C -1.045 173.855 174.900 -0.000 0.000 1.126 157 G CA -0.277 44.823 45.100 -0.000 0.000 0.796 157 G HN 0.253 nan 8.290 nan 0.000 0.631 158 K N 0.000 120.400 120.400 -0.000 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 158 K CB 0.000 32.500 32.500 0.000 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543