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 1plf_1_D DATA FIRST_RESID 21 DATA SEQUENCE EDLQcVcLKT TSGINPRHIS SLEVIGAGLH cPSPQLIATL KTGRKIcLDQ DATA SEQUENCE QNPLYKKIIK RLLKS 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.607 176.600 0.012 0.000 1.382 21 E CA 0.000 56.406 56.400 0.009 0.000 0.976 21 E CB 0.000 29.703 29.700 0.005 0.000 0.812 22 D N 0.376 120.786 120.400 0.017 0.000 2.216 22 D HA 0.050 4.689 4.640 -0.000 0.000 0.208 22 D C 0.477 176.791 176.300 0.023 0.000 0.960 22 D CA 0.730 54.740 54.000 0.017 0.000 0.861 22 D CB 0.754 41.563 40.800 0.016 0.000 0.985 22 D HN 0.106 nan 8.370 nan 0.000 0.493 23 L N 0.725 121.969 121.223 0.036 0.000 2.330 23 L HA 0.326 4.665 4.340 -0.000 0.000 0.271 23 L C 0.160 177.063 176.870 0.055 0.000 1.013 23 L CA -0.474 54.397 54.840 0.053 0.000 0.816 23 L CB 1.896 44.004 42.059 0.081 0.000 1.287 23 L HN -0.082 nan 8.230 nan 0.000 0.435 24 Q N -0.037 119.797 119.800 0.057 0.000 2.683 24 Q HA 0.598 4.938 4.340 -0.000 0.000 0.302 24 Q C -1.371 174.665 176.000 0.061 0.000 1.042 24 Q CA -0.999 54.829 55.803 0.042 0.000 0.773 24 Q CB 1.271 30.022 28.738 0.022 0.000 1.508 24 Q HN 0.478 nan 8.270 nan 0.000 0.459 25 c N 1.402 120.023 118.600 0.035 0.000 2.644 25 c HA 0.218 4.788 4.570 -0.000 0.000 0.417 25 c C 1.946 176.058 174.090 0.036 0.000 1.304 25 c CA -0.106 56.248 56.329 0.042 0.000 2.035 25 c CB 0.147 42.664 42.510 0.013 0.000 2.673 25 c HN 0.704 nan 8.230 nan 0.000 0.602 26 V N 0.108 120.046 119.914 0.040 0.000 2.992 26 V HA 0.097 4.217 4.120 -0.000 0.000 0.250 26 V C 0.839 176.942 176.094 0.015 0.000 1.090 26 V CA 0.765 63.079 62.300 0.023 0.000 1.101 26 V CB -0.800 31.035 31.823 0.020 0.000 0.743 26 V HN 0.872 nan 8.190 nan 0.000 0.468 27 c N 1.995 120.604 118.600 0.015 0.000 2.383 27 c HA 0.484 5.054 4.570 -0.000 0.000 0.350 27 c C 1.704 175.797 174.090 0.005 0.000 1.173 27 c CA -0.282 56.052 56.329 0.008 0.000 1.645 27 c CB -1.117 41.396 42.510 0.005 0.000 2.221 27 c HN 0.597 nan 8.230 nan 0.000 0.528 28 L N 2.334 123.560 121.223 0.005 0.000 2.130 28 L HA 0.123 4.463 4.340 -0.000 0.000 0.200 28 L C 1.053 177.925 176.870 0.002 0.000 1.075 28 L CA 1.119 55.961 54.840 0.003 0.000 0.768 28 L CB -0.231 41.831 42.059 0.004 0.000 0.933 28 L HN 0.543 nan 8.230 nan 0.000 0.451 29 K N 0.207 120.610 120.400 0.004 0.000 2.375 29 K HA 0.453 4.773 4.320 -0.000 0.000 0.249 29 K C -0.666 175.938 176.600 0.007 0.000 0.942 29 K CA -0.497 55.792 56.287 0.005 0.000 0.806 29 K CB 2.135 34.639 32.500 0.006 0.000 1.227 29 K HN -0.029 nan 8.250 nan 0.000 0.430 30 T N -1.455 113.104 114.554 0.008 0.000 2.936 30 T HA 0.538 4.887 4.350 -0.000 0.000 0.282 30 T C 0.015 174.726 174.700 0.017 0.000 1.003 30 T CA -0.559 61.548 62.100 0.012 0.000 1.005 30 T CB 1.444 70.318 68.868 0.010 0.000 1.097 30 T HN 0.439 nan 8.240 nan 0.000 0.532 31 T N 0.536 115.104 114.554 0.024 0.000 2.900 31 T HA 0.591 4.941 4.350 -0.000 0.000 0.295 31 T C 0.432 175.153 174.700 0.035 0.000 1.044 31 T CA -0.777 61.340 62.100 0.028 0.000 0.995 31 T CB 1.923 70.808 68.868 0.028 0.000 1.072 31 T HN 0.598 nan 8.240 nan 0.000 0.473 32 S N 0.520 116.240 115.700 0.033 0.000 2.787 32 S HA 0.307 4.777 4.470 -0.000 0.000 0.255 32 S C 1.103 175.723 174.600 0.034 0.000 1.051 32 S CA -0.200 58.021 58.200 0.036 0.000 1.124 32 S CB 0.426 63.646 63.200 0.032 0.000 1.104 32 S HN 0.894 nan 8.310 nan 0.000 0.623 33 G N 2.522 111.343 108.800 0.036 0.000 4.649 33 G HA2 0.510 4.470 3.960 -0.000 0.000 0.312 33 G HA3 0.510 4.470 3.960 -0.000 0.000 0.312 33 G C -0.417 174.517 174.900 0.056 0.000 1.403 33 G CA -0.366 44.758 45.100 0.039 0.000 1.248 33 G HN 0.294 nan 8.290 nan 0.000 0.581 34 I N -2.419 118.187 120.570 0.061 0.000 2.646 34 I HA 0.513 4.683 4.170 -0.000 0.000 0.299 34 I C -0.694 175.461 176.117 0.063 0.000 1.036 34 I CA -2.437 58.921 61.300 0.097 0.000 1.074 34 I CB 1.595 39.653 38.000 0.096 0.000 1.258 34 I HN -0.131 nan 8.210 nan 0.000 0.430 35 N N 4.991 123.754 118.700 0.105 0.000 2.408 35 N HA 0.331 5.071 4.740 -0.000 0.000 0.257 35 N C -1.920 173.407 175.510 -0.306 0.000 1.064 35 N CA -1.880 51.050 53.050 -0.199 0.000 0.952 35 N CB 1.661 39.833 38.487 -0.524 0.000 1.093 35 N HN 0.407 nan 8.380 nan 0.000 0.490 36 P HA -0.101 nan 4.420 nan 0.000 0.219 36 P C 0.670 177.876 177.300 -0.156 0.000 1.144 36 P CA 1.215 64.242 63.100 -0.121 0.000 0.806 36 P CB 0.321 31.974 31.700 -0.079 0.000 0.771 37 R N -2.077 118.246 120.500 -0.294 0.000 2.299 37 R HA 0.006 4.346 4.340 -0.000 0.000 0.197 37 R C 1.528 177.716 176.300 -0.187 0.000 0.971 37 R CA 0.639 56.591 56.100 -0.246 0.000 1.030 37 R CB -0.500 29.648 30.300 -0.252 0.000 0.932 37 R HN 0.497 nan 8.270 nan 0.000 0.477 38 H N -0.507 118.568 119.070 0.008 0.000 2.595 38 H HA 0.160 4.716 4.556 0.000 0.000 0.265 38 H C 0.282 175.616 175.328 0.009 0.000 0.953 38 H CA -0.444 55.609 56.048 0.008 0.000 1.197 38 H CB 0.592 30.359 29.762 0.008 0.000 1.438 38 H HN -0.049 nan 8.280 nan 0.000 0.531 39 I N 2.285 122.909 120.570 0.090 0.000 2.471 39 I HA -0.032 4.138 4.170 -0.000 0.000 0.286 39 I C 1.005 177.146 176.117 0.041 0.000 1.079 39 I CA 0.386 61.721 61.300 0.058 0.000 1.398 39 I CB 1.240 39.261 38.000 0.034 0.000 1.403 39 I HN 0.265 nan 8.210 nan 0.000 0.530 40 S N 3.233 118.956 115.700 0.038 0.000 2.502 40 S HA 0.147 4.617 4.470 -0.000 0.000 0.215 40 S C 0.574 175.187 174.600 0.022 0.000 1.009 40 S CA -0.088 58.129 58.200 0.028 0.000 0.908 40 S CB 0.241 63.457 63.200 0.027 0.000 0.801 40 S HN 0.766 nan 8.310 nan 0.000 0.505 41 S N 0.199 115.913 115.700 0.024 0.000 2.565 41 S HA 0.755 5.225 4.470 -0.000 0.000 0.269 41 S C -1.652 172.962 174.600 0.024 0.000 1.153 41 S CA -0.907 57.305 58.200 0.020 0.000 0.835 41 S CB 1.645 64.854 63.200 0.015 0.000 1.122 41 S HN 0.455 nan 8.310 nan 0.000 0.462 42 L N 0.748 121.985 121.223 0.023 0.000 2.455 42 L HA 0.764 5.103 4.340 -0.000 0.000 0.264 42 L C -1.080 175.799 176.870 0.016 0.000 0.968 42 L CA -0.167 54.688 54.840 0.025 0.000 0.827 42 L CB 2.011 44.094 42.059 0.041 0.000 1.317 42 L HN 1.019 nan 8.230 nan 0.000 0.407 43 E N 3.519 123.724 120.200 0.008 0.000 2.199 43 E HA 0.606 4.956 4.350 -0.000 0.000 0.265 43 E C -1.854 174.741 176.600 -0.009 0.000 0.882 43 E CA -0.761 55.639 56.400 -0.000 0.000 0.759 43 E CB 1.949 31.647 29.700 -0.005 0.000 1.148 43 E HN 0.506 nan 8.360 nan 0.000 0.412 44 V N 6.388 126.296 119.914 -0.010 0.000 2.370 44 V HA 0.409 4.529 4.120 -0.000 0.000 0.283 44 V C -0.100 175.987 176.094 -0.013 0.000 1.023 44 V CA -0.551 61.735 62.300 -0.022 0.000 0.857 44 V CB 1.042 32.852 31.823 -0.022 0.000 0.985 44 V HN 0.610 nan 8.190 nan 0.000 0.443 45 I N 4.042 124.609 120.570 -0.006 0.000 2.389 45 I HA 0.580 4.749 4.170 -0.000 0.000 0.288 45 I C 0.982 177.131 176.117 0.054 0.000 0.999 45 I CA -0.303 61.007 61.300 0.017 0.000 1.129 45 I CB 1.739 39.750 38.000 0.018 0.000 1.288 45 I HN 0.685 nan 8.210 nan 0.000 0.444 46 G N 3.818 112.655 108.800 0.061 0.000 2.572 46 G HA2 0.560 4.519 3.960 -0.000 0.000 0.261 46 G HA3 0.560 4.519 3.960 -0.000 0.000 0.261 46 G C 0.110 175.081 174.900 0.117 0.000 1.197 46 G CA -0.351 44.786 45.100 0.063 0.000 0.870 46 G HN 0.785 nan 8.290 nan 0.000 0.548 47 A N -0.792 122.049 122.820 0.034 0.000 2.366 47 A HA 0.813 5.132 4.320 -0.000 0.000 0.250 47 A C 0.949 178.498 177.584 -0.058 0.000 1.099 47 A CA 0.793 52.795 52.037 -0.057 0.000 0.794 47 A CB 0.316 19.272 19.000 -0.073 0.000 1.056 47 A HN 2.252 nan 8.150 nan 0.000 0.499 48 G N -2.120 106.545 108.800 -0.226 0.000 2.336 48 G HA2 0.323 4.283 3.960 -0.000 0.000 0.286 48 G HA3 0.323 4.283 3.960 -0.000 0.000 0.286 48 G C 0.348 175.115 174.900 -0.222 0.000 1.269 48 G CA -0.230 44.801 45.100 -0.114 0.000 0.873 48 G HN 0.708 nan 8.290 nan 0.000 0.494 49 L N 0.832 122.020 121.223 -0.059 0.000 2.043 49 L HA -0.141 4.198 4.340 -0.000 0.000 0.212 49 L C 2.845 179.667 176.870 -0.079 0.000 1.075 49 L CA 2.218 57.039 54.840 -0.033 0.000 0.752 49 L CB -0.690 41.395 42.059 0.043 0.000 0.891 49 L HN 0.798 nan 8.230 nan 0.000 0.432 50 H N -1.659 117.407 119.070 -0.007 0.000 2.423 50 H HA -0.024 4.532 4.556 -0.000 0.000 0.297 50 H C 0.447 175.770 175.328 -0.008 0.000 1.075 50 H CA 0.875 56.919 56.048 -0.007 0.000 1.342 50 H CB -0.210 29.548 29.762 -0.007 0.000 1.395 50 H HN 0.376 nan 8.280 nan 0.000 0.530 51 c N 2.489 120.665 118.600 -0.707 0.000 2.989 51 c HA 0.217 4.786 4.570 -0.000 0.000 0.397 51 c C -1.883 172.011 174.090 -0.327 0.000 1.022 51 c CA -1.056 55.066 56.329 -0.344 0.000 1.232 51 c CB 1.824 44.231 42.510 -0.172 0.000 1.638 51 c HN 0.173 nan 8.230 nan 0.000 0.534 52 P HA 0.069 nan 4.420 nan 0.000 0.242 52 P C 0.297 177.542 177.300 -0.093 0.000 1.197 52 P CA 0.800 63.827 63.100 -0.123 0.000 0.765 52 P CB 0.398 32.050 31.700 -0.080 0.000 0.936 53 S N 0.159 115.806 115.700 -0.088 0.000 2.568 53 S HA 0.600 5.070 4.470 -0.000 0.000 0.293 53 S C -2.654 171.921 174.600 -0.042 0.000 1.089 53 S CA -1.665 56.501 58.200 -0.056 0.000 0.945 53 S CB 1.517 64.692 63.200 -0.042 0.000 1.077 53 S HN -0.106 nan 8.310 nan 0.000 0.485 54 P HA 0.280 nan 4.420 nan 0.000 0.272 54 P C -1.229 176.059 177.300 -0.020 0.000 1.240 54 P CA -0.282 62.807 63.100 -0.018 0.000 0.791 54 P CB 0.337 32.010 31.700 -0.044 0.000 0.978 55 Q N 0.339 120.132 119.800 -0.012 0.000 2.315 55 Q HA 0.537 4.877 4.340 -0.000 0.000 0.273 55 Q C -1.172 174.803 176.000 -0.041 0.000 1.053 55 Q CA -0.624 55.167 55.803 -0.019 0.000 0.817 55 Q CB 2.132 30.879 28.738 0.015 0.000 1.326 55 Q HN 0.303 nan 8.270 nan 0.000 0.423 56 L N 4.036 125.224 121.223 -0.058 0.000 2.324 56 L HA 0.557 4.896 4.340 -0.000 0.000 0.274 56 L C -0.787 176.069 176.870 -0.024 0.000 1.012 56 L CA -0.480 54.322 54.840 -0.064 0.000 0.859 56 L CB 0.610 42.595 42.059 -0.124 0.000 1.224 56 L HN 0.544 nan 8.230 nan 0.000 0.429 57 I N 2.749 123.313 120.570 -0.011 0.000 2.339 57 I HA 0.526 4.695 4.170 -0.000 0.000 0.290 57 I C 0.452 176.575 176.117 0.010 0.000 0.994 57 I CA -0.210 61.090 61.300 0.001 0.000 1.191 57 I CB 1.842 39.842 38.000 0.001 0.000 1.343 57 I HN 0.589 nan 8.210 nan 0.000 0.458 58 A N 4.398 127.230 122.820 0.019 0.000 2.312 58 A HA 0.785 5.105 4.320 -0.000 0.000 0.328 58 A C -0.186 177.413 177.584 0.025 0.000 1.158 58 A CA -0.433 51.620 52.037 0.027 0.000 0.821 58 A CB 0.912 19.936 19.000 0.039 0.000 1.170 58 A HN 0.619 nan 8.150 nan 0.000 0.490 59 T N 3.058 117.628 114.554 0.026 0.000 2.758 59 T HA 0.502 4.852 4.350 -0.000 0.000 0.285 59 T C 0.117 174.837 174.700 0.034 0.000 0.981 59 T CA -0.081 62.033 62.100 0.024 0.000 0.965 59 T CB 0.313 69.192 68.868 0.017 0.000 0.927 59 T HN 0.461 nan 8.240 nan 0.000 0.448 60 L N 2.533 123.779 121.223 0.038 0.000 2.468 60 L HA 0.394 4.734 4.340 -0.000 0.000 0.254 60 L C 1.920 178.816 176.870 0.043 0.000 1.171 60 L CA -0.800 54.074 54.840 0.057 0.000 0.809 60 L CB 0.526 42.619 42.059 0.057 0.000 1.155 60 L HN 0.559 nan 8.230 nan 0.000 0.473 61 K N -0.059 120.375 120.400 0.057 0.000 2.360 61 K HA -0.112 4.207 4.320 -0.000 0.000 0.201 61 K C 1.641 178.253 176.600 0.020 0.000 1.046 61 K CA 1.578 57.889 56.287 0.041 0.000 0.945 61 K CB -0.221 32.315 32.500 0.060 0.000 0.750 61 K HN 0.840 nan 8.250 nan 0.000 0.464 62 T N -2.800 111.760 114.554 0.010 0.000 3.148 62 T HA 0.123 4.473 4.350 -0.000 0.000 0.253 62 T C 1.390 176.090 174.700 -0.000 0.000 1.134 62 T CA 0.816 62.913 62.100 -0.004 0.000 1.051 62 T CB 0.234 69.088 68.868 -0.023 0.000 0.959 62 T HN 0.362 nan 8.240 nan 0.000 0.525 63 G N 1.180 109.984 108.800 0.006 0.000 2.195 63 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 63 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 63 G C 0.163 175.066 174.900 0.006 0.000 0.984 63 G CA 0.002 45.105 45.100 0.006 0.000 0.633 63 G HN 0.761 nan 8.290 nan 0.000 0.525 64 R N 0.949 121.453 120.500 0.006 0.000 2.390 64 R HA 0.529 4.868 4.340 -0.000 0.000 0.291 64 R C 0.115 176.423 176.300 0.012 0.000 1.070 64 R CA -0.123 55.980 56.100 0.006 0.000 1.014 64 R CB 0.356 30.657 30.300 0.002 0.000 1.007 64 R HN 0.237 nan 8.270 nan 0.000 0.466 65 K N 4.437 124.843 120.400 0.011 0.000 2.123 65 K HA 0.469 4.788 4.320 -0.000 0.000 0.259 65 K C -0.286 176.323 176.600 0.014 0.000 0.960 65 K CA -0.606 55.689 56.287 0.013 0.000 0.872 65 K CB 1.489 33.994 32.500 0.009 0.000 1.079 65 K HN 0.525 nan 8.250 nan 0.000 0.440 66 I N -1.839 118.741 120.570 0.018 0.000 3.006 66 I HA 0.472 4.642 4.170 -0.000 0.000 0.306 66 I C -1.329 174.798 176.117 0.017 0.000 1.250 66 I CA -0.908 60.403 61.300 0.019 0.000 0.996 66 I CB 1.999 40.015 38.000 0.026 0.000 1.261 66 I HN 0.553 nan 8.210 nan 0.000 0.442 67 c N 4.461 123.069 118.600 0.014 0.000 2.355 67 c HA 0.670 5.240 4.570 -0.000 0.000 0.332 67 c C 0.270 174.367 174.090 0.011 0.000 1.255 67 c CA -0.449 55.884 56.329 0.007 0.000 1.792 67 c CB 0.875 43.387 42.510 0.003 0.000 2.300 67 c HN 0.556 nan 8.230 nan 0.000 0.515 68 L N 2.210 123.437 121.223 0.008 0.000 2.360 68 L HA 0.429 4.769 4.340 -0.000 0.000 0.271 68 L C -0.014 176.856 176.870 0.000 0.000 1.057 68 L CA -0.202 54.652 54.840 0.024 0.000 0.803 68 L CB 0.810 42.901 42.059 0.054 0.000 1.207 68 L HN 0.583 nan 8.230 nan 0.000 0.445 69 D N 0.743 121.164 120.400 0.035 0.000 2.249 69 D HA 0.061 4.701 4.640 -0.000 0.000 0.246 69 D C 0.608 176.928 176.300 0.033 0.000 1.114 69 D CA -0.247 53.767 54.000 0.024 0.000 0.854 69 D CB 1.500 42.326 40.800 0.043 0.000 1.132 69 D HN 0.560 nan 8.370 nan 0.000 0.461 70 Q N 2.627 122.386 119.800 -0.067 0.000 2.331 70 Q HA -0.068 4.271 4.340 -0.000 0.000 0.203 70 Q C 0.264 176.327 176.000 0.105 0.000 0.944 70 Q CA 0.782 56.480 55.803 -0.176 0.000 0.892 70 Q CB 0.114 28.664 28.738 -0.314 0.000 0.983 70 Q HN 0.530 nan 8.270 nan 0.000 0.482 71 Q N 1.209 121.056 119.800 0.078 0.000 2.296 71 Q HA 0.201 4.541 4.340 -0.000 0.000 0.273 71 Q C -0.802 175.258 176.000 0.100 0.000 0.900 71 Q CA -0.244 55.613 55.803 0.090 0.000 0.993 71 Q CB 0.274 29.040 28.738 0.046 0.000 1.132 71 Q HN 0.247 nan 8.270 nan 0.000 0.439 72 N N 0.348 119.141 118.700 0.155 0.000 2.367 72 N HA 0.189 4.929 4.740 -0.000 0.000 0.278 72 N C -2.734 172.877 175.510 0.168 0.000 1.117 72 N CA -1.684 51.437 53.050 0.118 0.000 0.867 72 N CB 2.211 40.752 38.487 0.090 0.000 1.649 72 N HN -0.206 nan 8.380 nan 0.000 0.479 73 P HA 0.109 nan 4.420 nan 0.000 0.261 73 P C 1.262 178.489 177.300 -0.121 0.000 1.352 73 P CA -0.171 62.860 63.100 -0.116 0.000 0.891 73 P CB 0.459 32.097 31.700 -0.102 0.000 1.383 74 L N 0.865 122.089 121.223 0.001 0.000 2.083 74 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 74 L C 2.463 179.344 176.870 0.018 0.000 1.083 74 L CA 1.873 56.720 54.840 0.012 0.000 0.752 74 L CB -1.702 40.389 42.059 0.053 0.000 0.899 74 L HN 0.029 nan 8.230 nan 0.000 0.433 75 Y N -1.003 119.297 120.300 -0.000 0.000 2.293 75 Y HA -0.091 4.458 4.550 -0.000 0.000 0.291 75 Y C 2.090 177.989 175.900 -0.002 0.000 1.137 75 Y CA 1.229 59.330 58.100 0.000 0.000 1.202 75 Y CB -0.748 37.714 38.460 0.003 0.000 0.990 75 Y HN 0.062 nan 8.280 nan 0.000 0.537 76 K N 0.910 120.868 120.400 -0.737 0.000 2.025 76 K HA -0.166 4.153 4.320 -0.000 0.000 0.207 76 K C 2.087 178.555 176.600 -0.219 0.000 1.049 76 K CA 1.647 57.600 56.287 -0.558 0.000 0.933 76 K CB -0.233 31.954 32.500 -0.521 0.000 0.714 76 K HN 0.321 nan 8.250 nan 0.000 0.438 77 K N 1.173 121.476 120.400 -0.162 0.000 2.057 77 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 77 K C 2.116 178.684 176.600 -0.053 0.000 1.049 77 K CA 0.978 57.212 56.287 -0.088 0.000 0.931 77 K CB -0.100 32.359 32.500 -0.069 0.000 0.714 77 K HN -0.014 nan 8.250 nan 0.000 0.440 78 I N 0.592 121.145 120.570 -0.029 0.000 2.127 78 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 78 I C 2.084 178.207 176.117 0.011 0.000 1.075 78 I CA 1.286 62.588 61.300 0.004 0.000 1.334 78 I CB -0.209 37.817 38.000 0.044 0.000 1.040 78 I HN 0.157 nan 8.210 nan 0.000 0.405 79 I N 0.468 121.052 120.570 0.025 0.000 2.151 79 I HA -0.365 3.805 4.170 -0.000 0.000 0.243 79 I C 2.444 178.563 176.117 0.005 0.000 1.080 79 I CA 1.709 63.029 61.300 0.033 0.000 1.339 79 I CB -0.314 37.719 38.000 0.055 0.000 1.039 79 I HN 0.130 nan 8.210 nan 0.000 0.409 80 K N -0.255 120.134 120.400 -0.019 0.000 2.097 80 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 80 K C 2.331 178.920 176.600 -0.017 0.000 1.049 80 K CA 0.950 57.223 56.287 -0.023 0.000 0.933 80 K CB -0.107 32.370 32.500 -0.038 0.000 0.717 80 K HN 0.147 nan 8.250 nan 0.000 0.442 81 R N 0.960 121.449 120.500 -0.018 0.000 2.062 81 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 81 R C 2.143 178.438 176.300 -0.008 0.000 1.136 81 R CA 1.226 57.316 56.100 -0.018 0.000 0.948 81 R CB -0.466 29.819 30.300 -0.024 0.000 0.845 81 R HN 0.208 nan 8.270 nan 0.000 0.430 82 L N 0.894 122.116 121.223 -0.001 0.000 2.261 82 L HA -0.149 4.190 4.340 -0.000 0.000 0.216 82 L C 2.072 178.945 176.870 0.005 0.000 1.114 82 L CA 0.822 55.666 54.840 0.006 0.000 0.777 82 L CB -0.198 41.870 42.059 0.015 0.000 0.910 82 L HN 0.177 nan 8.230 nan 0.000 0.440 83 L N -0.943 120.282 121.223 0.003 0.000 2.591 83 L HA 0.036 4.376 4.340 -0.000 0.000 0.228 83 L C 0.797 177.667 176.870 -0.001 0.000 1.133 83 L CA 0.136 54.978 54.840 0.002 0.000 0.880 83 L CB -0.105 41.956 42.059 0.004 0.000 1.033 83 L HN 0.091 nan 8.230 nan 0.000 0.450 84 K N -0.123 120.275 120.400 -0.003 0.000 2.218 84 K HA 0.340 4.660 4.320 -0.000 0.000 0.276 84 K C -0.047 176.551 176.600 -0.002 0.000 1.022 84 K CA -0.196 56.089 56.287 -0.004 0.000 0.946 84 K CB 1.481 33.977 32.500 -0.008 0.000 1.000 84 K HN -0.068 nan 8.250 nan 0.000 0.468 85 S N 0.000 115.699 115.700 -0.002 0.000 0.000 85 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 85 S CA 0.000 58.199 58.200 -0.001 0.000 0.000 85 S CB 0.000 63.200 63.200 -0.001 0.000 0.000 85 S HN 0.000 nan 8.310 nan 0.000 0.000