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 1mi0_1_B DATA FIRST_RESID 1 DATA SEQUENCE HHHHAMDTYK LVIVLNGTTF TYTTEAVDAA TAEKVFKQYA NDNGVDGEWT DATA SEQUENCE YADATKTFTV TE 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.347 175.328 0.031 0.000 0.993 1 H CA 0.000 56.062 56.048 0.023 0.000 1.023 1 H CB 0.000 29.773 29.762 0.018 0.000 1.292 2 H N -1.220 117.878 119.070 0.047 0.000 2.906 2 H HA 0.572 5.117 4.556 -0.018 0.000 0.265 2 H C -2.032 173.368 175.328 0.120 0.000 1.278 2 H CA 0.020 56.106 56.048 0.064 0.000 1.549 2 H CB 0.083 29.867 29.762 0.037 0.000 1.908 2 H HN 1.211 nan 8.280 nan 0.000 0.494 3 H N 0.284 119.358 119.070 0.006 0.000 2.717 3 H HA 0.646 5.191 4.556 -0.018 0.000 0.366 3 H C 0.700 176.033 175.328 0.008 0.000 1.132 3 H CA 1.264 57.316 56.048 0.006 0.000 1.180 3 H CB 0.390 30.155 29.762 0.005 0.000 1.678 3 H HN 1.494 nan 8.280 nan 0.000 0.537 4 H N 1.186 119.829 119.070 -0.712 0.000 2.430 4 H HA 0.525 5.070 4.556 -0.018 0.000 0.393 4 H C 0.184 175.153 175.328 -0.598 0.000 2.109 4 H CA 0.806 56.489 56.048 -0.608 0.000 1.418 4 H CB -0.192 29.310 29.762 -0.434 0.000 1.556 4 H HN 0.992 nan 8.280 nan 0.000 0.524 5 A N -0.676 121.975 122.820 -0.282 0.000 3.502 5 A HA 0.815 5.124 4.320 -0.018 0.000 0.264 5 A C 0.237 177.790 177.584 -0.053 0.000 1.099 5 A CA 0.129 52.083 52.037 -0.138 0.000 0.690 5 A CB 0.594 19.541 19.000 -0.087 0.000 1.449 5 A HN 1.518 nan 8.150 nan 0.000 0.700 6 M N -1.803 117.794 119.600 -0.005 0.000 3.321 6 M HA 0.662 5.131 4.480 -0.018 0.000 0.314 6 M C -1.676 174.655 176.300 0.051 0.000 1.413 6 M CA -0.605 54.719 55.300 0.041 0.000 0.768 6 M CB 0.349 32.993 32.600 0.074 0.000 1.997 6 M HN 0.385 nan 8.290 nan 0.000 0.433 7 D N 1.287 121.750 120.400 0.105 0.000 2.326 7 D HA 0.571 5.200 4.640 -0.018 0.000 0.248 7 D C -1.035 175.276 176.300 0.019 0.000 1.001 7 D CA 0.004 54.014 54.000 0.017 0.000 0.961 7 D CB 2.061 42.807 40.800 -0.091 0.000 1.183 7 D HN 0.491 nan 8.370 nan 0.000 0.502 8 T N 1.260 115.746 114.554 -0.113 0.000 2.767 8 T HA 0.399 4.738 4.350 -0.018 0.000 0.288 8 T C -0.594 174.012 174.700 -0.155 0.000 0.963 8 T CA -0.182 61.897 62.100 -0.034 0.000 1.019 8 T CB 0.103 68.961 68.868 -0.016 0.000 0.923 8 T HN 0.121 nan 8.240 nan 0.000 0.468 9 Y N 1.306 121.689 120.300 0.139 0.000 2.587 9 Y HA 0.640 5.179 4.550 -0.019 0.000 0.337 9 Y C 0.367 176.497 175.900 0.383 0.000 1.065 9 Y CA -1.088 57.184 58.100 0.288 0.000 1.126 9 Y CB 1.894 40.573 38.460 0.366 0.000 1.279 9 Y HN 0.397 nan 8.280 nan 0.000 0.489 10 K N 1.763 122.505 120.400 0.571 0.000 2.464 10 K HA 0.637 4.946 4.320 -0.018 0.000 0.253 10 K C -2.313 174.278 176.600 -0.015 0.000 0.933 10 K CA -0.877 55.552 56.287 0.236 0.000 0.801 10 K CB 1.967 34.526 32.500 0.097 0.000 1.271 10 K HN 0.590 nan 8.250 nan 0.000 0.430 11 L N 4.074 124.986 121.223 -0.517 0.000 2.356 11 L HA 0.522 4.851 4.340 -0.018 0.000 0.277 11 L C -1.742 174.954 176.870 -0.290 0.000 0.996 11 L CA -0.497 53.939 54.840 -0.674 0.000 0.822 11 L CB 1.900 43.139 42.059 -1.367 0.000 1.256 11 L HN 0.392 nan 8.230 nan 0.000 0.413 12 V N 6.582 126.384 119.914 -0.187 0.000 2.448 12 V HA 0.537 4.646 4.120 -0.018 0.000 0.295 12 V C -0.162 175.858 176.094 -0.123 0.000 1.025 12 V CA -0.364 61.872 62.300 -0.107 0.000 0.859 12 V CB 1.723 33.499 31.823 -0.077 0.000 0.988 12 V HN 0.642 nan 8.190 nan 0.000 0.431 13 I N 5.053 125.595 120.570 -0.047 0.000 2.406 13 I HA 0.541 4.700 4.170 -0.018 0.000 0.290 13 I C -0.575 175.540 176.117 -0.004 0.000 0.999 13 I CA -0.887 60.391 61.300 -0.038 0.000 1.124 13 I CB 2.067 40.103 38.000 0.062 0.000 1.289 13 I HN 0.388 nan 8.210 nan 0.000 0.441 14 V N 8.129 128.020 119.914 -0.037 0.000 2.417 14 V HA 0.495 4.604 4.120 -0.018 0.000 0.291 14 V C -0.774 175.304 176.094 -0.026 0.000 1.024 14 V CA -0.360 61.913 62.300 -0.044 0.000 0.861 14 V CB 1.550 33.341 31.823 -0.053 0.000 0.985 14 V HN 0.587 nan 8.190 nan 0.000 0.436 15 L N 6.345 127.546 121.223 -0.036 0.000 2.709 15 L HA 0.504 4.833 4.340 -0.018 0.000 0.236 15 L C 0.300 177.147 176.870 -0.037 0.000 1.266 15 L CA -0.328 54.504 54.840 -0.015 0.000 0.987 15 L CB 0.032 42.097 42.059 0.011 0.000 1.306 15 L HN 0.785 nan 8.230 nan 0.000 0.467 16 N N 2.592 121.273 118.700 -0.033 0.000 2.694 16 N HA -0.212 4.517 4.740 -0.018 0.000 0.309 16 N C 1.341 176.823 175.510 -0.046 0.000 1.226 16 N CA 1.554 54.584 53.050 -0.034 0.000 0.696 16 N CB 0.043 38.518 38.487 -0.020 0.000 1.035 16 N HN 0.871 nan 8.380 nan 0.000 0.542 17 G N 1.159 109.926 108.800 -0.055 0.000 2.184 17 G HA2 -0.256 3.693 3.960 -0.018 0.000 0.264 17 G HA3 -0.256 3.693 3.960 -0.018 0.000 0.264 17 G C 0.202 175.046 174.900 -0.093 0.000 0.975 17 G CA 0.730 45.792 45.100 -0.063 0.000 0.642 17 G HN 0.876 nan 8.290 nan 0.000 0.536 18 T N 0.317 114.795 114.554 -0.127 0.000 2.952 18 T HA 0.645 4.984 4.350 -0.018 0.000 0.305 18 T C -0.579 173.956 174.700 -0.274 0.000 1.064 18 T CA 0.318 62.288 62.100 -0.216 0.000 1.008 18 T CB 2.129 70.852 68.868 -0.241 0.000 1.078 18 T HN 0.263 nan 8.240 nan 0.000 0.459 19 T N 3.082 117.435 114.554 -0.334 0.000 2.886 19 T HA 0.673 5.012 4.350 -0.018 0.000 0.292 19 T C -1.153 173.334 174.700 -0.354 0.000 1.012 19 T CA -0.468 61.476 62.100 -0.260 0.000 0.982 19 T CB 0.710 69.498 68.868 -0.133 0.000 1.018 19 T HN 0.357 nan 8.240 nan 0.000 0.451 20 F N 1.151 121.082 119.950 -0.032 0.000 2.480 20 F HA 0.664 5.187 4.527 -0.006 0.000 0.329 20 F C 0.876 176.644 175.800 -0.053 0.000 1.091 20 F CA -0.699 57.282 58.000 -0.031 0.000 0.972 20 F CB 2.201 41.191 39.000 -0.015 0.000 1.150 20 F HN 0.361 nan 8.300 nan 0.000 0.467 21 T N 1.838 116.482 114.554 0.150 0.000 2.906 21 T HA 0.347 4.687 4.350 -0.018 0.000 0.295 21 T C -1.959 172.791 174.700 0.084 0.000 1.061 21 T CA -0.746 61.389 62.100 0.057 0.000 1.000 21 T CB 1.698 70.585 68.868 0.032 0.000 1.103 21 T HN 0.583 nan 8.240 nan 0.000 0.486 22 Y N 1.028 121.229 120.300 -0.165 0.000 2.386 22 Y HA 0.564 5.102 4.550 -0.020 0.000 0.334 22 Y C -1.071 174.817 175.900 -0.019 0.000 1.002 22 Y CA -0.657 57.351 58.100 -0.155 0.000 1.068 22 Y CB 1.586 39.819 38.460 -0.378 0.000 1.203 22 Y HN 0.584 nan 8.280 nan 0.000 0.443 23 T N 4.304 118.954 114.554 0.161 0.000 2.876 23 T HA 0.559 4.898 4.350 -0.018 0.000 0.289 23 T C -1.073 173.674 174.700 0.078 0.000 1.014 23 T CA -0.565 61.597 62.100 0.103 0.000 0.986 23 T CB 1.837 70.768 68.868 0.105 0.000 1.021 23 T HN 0.687 nan 8.240 nan 0.000 0.458 24 T N 1.446 116.060 114.554 0.099 0.000 2.827 24 T HA 0.305 4.644 4.350 -0.018 0.000 0.328 24 T C -1.632 173.128 174.700 0.100 0.000 1.598 24 T CA -0.656 61.474 62.100 0.050 0.000 1.043 24 T CB 1.404 70.226 68.868 -0.076 0.000 1.447 24 T HN 0.585 nan 8.240 nan 0.000 0.491 25 E N 0.779 121.025 120.200 0.077 0.000 2.366 25 E HA 0.598 4.938 4.350 -0.018 0.000 0.266 25 E C -0.437 176.208 176.600 0.076 0.000 1.051 25 E CA -0.440 56.022 56.400 0.104 0.000 0.884 25 E CB 1.280 31.017 29.700 0.063 0.000 1.006 25 E HN 0.765 nan 8.360 nan 0.000 0.417 26 A N 1.817 124.715 122.820 0.129 0.000 2.605 26 A HA 0.276 4.585 4.320 -0.018 0.000 0.294 26 A C 0.429 178.050 177.584 0.062 0.000 1.062 26 A CA -0.728 51.303 52.037 -0.010 0.000 0.682 26 A CB 0.914 19.748 19.000 -0.276 0.000 1.278 26 A HN 0.395 nan 8.150 nan 0.000 0.410 27 V N 0.750 120.657 119.914 -0.012 0.000 2.255 27 V HA -0.066 4.043 4.120 -0.018 0.000 0.247 27 V C 0.935 177.063 176.094 0.057 0.000 1.051 27 V CA 2.885 65.203 62.300 0.028 0.000 1.018 27 V CB -0.931 30.890 31.823 -0.003 0.000 0.641 27 V HN 1.079 nan 8.190 nan 0.000 0.445 28 D N -3.514 116.852 120.400 -0.057 0.000 2.752 28 D HA 0.515 5.145 4.640 -0.018 0.000 0.313 28 D C 0.504 176.621 176.300 -0.306 0.000 1.225 28 D CA 0.042 54.029 54.000 -0.022 0.000 0.976 28 D CB 1.090 41.894 40.800 0.006 0.000 1.443 28 D HN -0.001 nan 8.370 nan 0.000 0.515 29 A N -0.151 122.587 122.820 -0.135 0.000 1.929 29 A HA 0.280 4.589 4.320 -0.018 0.000 0.216 29 A C 2.094 179.550 177.584 -0.212 0.000 1.176 29 A CA 2.158 54.063 52.037 -0.220 0.000 0.628 29 A CB -1.271 17.670 19.000 -0.098 0.000 0.816 29 A HN 0.727 nan 8.150 nan 0.000 0.444 30 A N -0.828 121.896 122.820 -0.161 0.000 1.972 30 A HA -0.054 4.255 4.320 -0.018 0.000 0.219 30 A C 2.250 179.712 177.584 -0.204 0.000 1.169 30 A CA 2.197 54.146 52.037 -0.147 0.000 0.635 30 A CB -1.057 17.881 19.000 -0.104 0.000 0.810 30 A HN 0.423 nan 8.150 nan 0.000 0.446 31 T N 0.134 114.544 114.554 -0.241 0.000 2.812 31 T HA 0.066 4.405 4.350 -0.018 0.000 0.264 31 T C 2.226 176.693 174.700 -0.389 0.000 1.042 31 T CA 1.319 63.262 62.100 -0.262 0.000 1.140 31 T CB -0.366 68.371 68.868 -0.218 0.000 0.870 31 T HN 0.564 nan 8.240 nan 0.000 0.445 32 A N 1.394 123.868 122.820 -0.577 0.000 1.969 32 A HA -0.102 4.207 4.320 -0.018 0.000 0.218 32 A C 2.192 179.281 177.584 -0.824 0.000 1.169 32 A CA 1.647 53.185 52.037 -0.831 0.000 0.635 32 A CB -0.561 17.883 19.000 -0.928 0.000 0.810 32 A HN 0.590 nan 8.150 nan 0.000 0.445 33 E N 0.341 120.187 120.200 -0.590 0.000 2.118 33 E HA -0.245 4.094 4.350 -0.018 0.000 0.195 33 E C 1.662 178.034 176.600 -0.380 0.000 0.992 33 E CA 1.467 57.507 56.400 -0.601 0.000 0.804 33 E CB -0.024 29.472 29.700 -0.341 0.000 0.741 33 E HN 0.569 nan 8.360 nan 0.000 0.458 34 K N 0.278 120.498 120.400 -0.300 0.000 2.057 34 K HA -0.091 4.218 4.320 -0.018 0.000 0.206 34 K C 2.292 178.807 176.600 -0.142 0.000 1.050 34 K CA 0.991 57.157 56.287 -0.202 0.000 0.935 34 K CB -0.840 31.565 32.500 -0.158 0.000 0.715 34 K HN 0.098 nan 8.250 nan 0.000 0.439 35 V N 1.673 121.465 119.914 -0.204 0.000 2.219 35 V HA -0.261 3.848 4.120 -0.018 0.000 0.248 35 V C 2.427 178.583 176.094 0.102 0.000 1.053 35 V CA 1.970 64.194 62.300 -0.127 0.000 1.009 35 V CB -0.666 30.943 31.823 -0.357 0.000 0.636 35 V HN 0.030 nan 8.190 nan 0.000 0.445 36 F N 0.458 120.409 119.950 0.003 0.000 2.171 36 F HA -0.094 4.424 4.527 -0.015 0.000 0.300 36 F C 2.378 178.396 175.800 0.364 0.000 1.090 36 F CA 0.973 59.090 58.000 0.195 0.000 1.293 36 F CB -0.885 38.149 39.000 0.056 0.000 1.013 36 F HN 0.131 nan 8.300 nan 0.000 0.486 37 K N -0.101 120.479 120.400 0.299 0.000 2.025 37 K HA -0.186 4.123 4.320 -0.018 0.000 0.207 37 K C 2.060 178.748 176.600 0.146 0.000 1.049 37 K CA 1.073 57.430 56.287 0.116 0.000 0.933 37 K CB -0.772 31.570 32.500 -0.263 0.000 0.714 37 K HN 0.189 nan 8.250 nan 0.000 0.438 38 Q N 0.584 120.442 119.800 0.096 0.000 2.077 38 Q HA -0.216 4.113 4.340 -0.018 0.000 0.206 38 Q C 2.025 178.095 176.000 0.116 0.000 0.989 38 Q CA 1.736 57.587 55.803 0.079 0.000 0.853 38 Q CB -0.641 28.136 28.738 0.065 0.000 0.907 38 Q HN 0.412 nan 8.270 nan 0.000 0.418 39 Y N -0.418 119.985 120.300 0.173 0.000 2.128 39 Y HA -0.050 4.488 4.550 -0.019 0.000 0.284 39 Y C 0.402 176.380 175.900 0.129 0.000 1.154 39 Y CA 1.403 59.606 58.100 0.172 0.000 1.149 39 Y CB -0.243 38.421 38.460 0.339 0.000 0.976 39 Y HN 0.105 nan 8.280 nan 0.000 0.505 40 A N 0.739 123.635 122.820 0.127 0.000 2.969 40 A HA 0.413 4.722 4.320 -0.018 0.000 0.328 40 A C 0.350 178.020 177.584 0.143 0.000 1.355 40 A CA 0.277 52.397 52.037 0.137 0.000 1.018 40 A CB -0.563 18.733 19.000 0.492 0.000 1.159 40 A HN 0.655 nan 8.150 nan 0.000 0.505 41 N N 0.293 118.975 118.700 -0.029 0.000 2.468 41 N HA -0.129 4.600 4.740 -0.018 0.000 0.321 41 N C -0.064 175.390 175.510 -0.092 0.000 1.384 41 N CA 0.838 53.876 53.050 -0.019 0.000 2.652 41 N CB -0.540 37.957 38.487 0.016 0.000 1.927 41 N HN 0.306 nan 8.380 nan 0.000 1.148 42 D N 0.597 120.888 120.400 -0.181 0.000 2.347 42 D HA 0.204 4.833 4.640 -0.018 0.000 0.213 42 D C 0.739 176.902 176.300 -0.228 0.000 0.985 42 D CA 0.558 54.444 54.000 -0.189 0.000 0.879 42 D CB -0.035 40.639 40.800 -0.210 0.000 0.919 42 D HN 0.403 nan 8.370 nan 0.000 0.526 43 N N -0.454 118.063 118.700 -0.305 0.000 2.184 43 N HA 0.076 4.805 4.740 -0.018 0.000 0.206 43 N C 0.849 176.277 175.510 -0.136 0.000 1.151 43 N CA 0.365 53.255 53.050 -0.266 0.000 0.878 43 N CB 1.579 39.795 38.487 -0.451 0.000 1.014 43 N HN 0.047 nan 8.380 nan 0.000 0.512 44 G N 1.640 110.382 108.800 -0.097 0.000 2.273 44 G HA2 -0.261 3.688 3.960 -0.018 0.000 0.280 44 G HA3 -0.261 3.688 3.960 -0.018 0.000 0.280 44 G C 0.088 174.993 174.900 0.009 0.000 1.047 44 G CA 0.054 45.136 45.100 -0.031 0.000 0.869 44 G HN 0.148 nan 8.290 nan 0.000 0.502 45 V N 0.500 120.429 119.914 0.026 0.000 2.485 45 V HA 0.317 4.426 4.120 -0.018 0.000 0.287 45 V C 0.541 176.712 176.094 0.129 0.000 1.022 45 V CA 0.498 62.845 62.300 0.079 0.000 1.067 45 V CB 1.354 33.246 31.823 0.115 0.000 0.967 45 V HN 0.496 nan 8.190 nan 0.000 0.479 46 D N 3.602 124.065 120.400 0.106 0.000 2.344 46 D HA 0.713 5.342 4.640 -0.018 0.000 0.239 46 D C 0.065 176.438 176.300 0.122 0.000 1.064 46 D CA 0.470 54.542 54.000 0.120 0.000 0.829 46 D CB 1.506 42.353 40.800 0.079 0.000 1.129 46 D HN 0.841 nan 8.370 nan 0.000 0.506 47 G N 2.240 111.148 108.800 0.180 0.000 2.328 47 G HA2 0.246 4.195 3.960 -0.018 0.000 0.295 47 G HA3 0.246 4.195 3.960 -0.018 0.000 0.295 47 G C -1.522 173.502 174.900 0.207 0.000 1.413 47 G CA -0.935 44.237 45.100 0.120 0.000 0.817 47 G HN 0.482 nan 8.290 nan 0.000 0.546 48 E N -0.484 119.805 120.200 0.147 0.000 2.283 48 E HA 0.462 4.801 4.350 -0.018 0.000 0.278 48 E C -1.020 175.709 176.600 0.215 0.000 1.027 48 E CA -0.712 55.821 56.400 0.221 0.000 0.843 48 E CB 0.917 30.700 29.700 0.138 0.000 1.062 48 E HN 0.379 nan 8.360 nan 0.000 0.401 49 W N 2.177 123.540 121.300 0.105 0.000 2.512 49 W HA 0.388 5.040 4.660 -0.013 0.000 0.335 49 W C -0.394 176.219 176.519 0.156 0.000 1.088 49 W CA -0.287 57.148 57.345 0.151 0.000 1.236 49 W CB 2.230 31.797 29.460 0.179 0.000 1.307 49 W HN 0.293 nan 8.180 nan 0.000 0.567 50 T N 2.497 117.274 114.554 0.371 0.000 2.952 50 T HA 0.272 4.611 4.350 -0.018 0.000 0.305 50 T C -2.034 172.837 174.700 0.285 0.000 1.064 50 T CA -0.560 61.694 62.100 0.256 0.000 1.008 50 T CB 1.127 70.068 68.868 0.120 0.000 1.078 50 T HN 0.178 nan 8.240 nan 0.000 0.459 51 Y N 2.101 122.446 120.300 0.076 0.000 2.377 51 Y HA 0.700 5.240 4.550 -0.017 0.000 0.339 51 Y C -0.855 174.972 175.900 -0.122 0.000 1.011 51 Y CA -1.139 56.878 58.100 -0.139 0.000 1.093 51 Y CB 1.233 39.561 38.460 -0.219 0.000 1.201 51 Y HN 0.743 nan 8.280 nan 0.000 0.455 52 A N 5.268 127.477 122.820 -1.018 0.000 2.310 52 A HA 0.376 4.685 4.320 -0.018 0.000 0.304 52 A C 0.335 177.338 177.584 -0.968 0.000 1.231 52 A CA -0.311 51.299 52.037 -0.711 0.000 0.799 52 A CB 0.108 18.886 19.000 -0.371 0.000 1.162 52 A HN 0.961 nan 8.150 nan 0.000 0.486 53 D N 3.703 123.729 120.400 -0.623 0.000 2.797 53 D HA -0.392 4.237 4.640 -0.018 0.000 0.222 53 D C 1.722 177.916 176.300 -0.178 0.000 1.070 53 D CA 2.498 56.363 54.000 -0.225 0.000 0.926 53 D CB -0.833 39.909 40.800 -0.097 0.000 1.136 53 D HN 0.700 nan 8.370 nan 0.000 0.487 54 A N -0.635 122.095 122.820 -0.150 0.000 1.978 54 A HA -0.066 4.243 4.320 -0.018 0.000 0.220 54 A C 2.219 179.727 177.584 -0.127 0.000 1.170 54 A CA 2.960 54.932 52.037 -0.109 0.000 0.636 54 A CB -0.932 18.014 19.000 -0.090 0.000 0.810 54 A HN 0.632 nan 8.150 nan 0.000 0.448 55 T N -4.530 109.915 114.554 -0.182 0.000 3.085 55 T HA 0.281 4.620 4.350 -0.018 0.000 0.264 55 T C 0.405 174.996 174.700 -0.181 0.000 1.019 55 T CA 0.244 62.247 62.100 -0.162 0.000 0.910 55 T CB -0.221 68.563 68.868 -0.140 0.000 1.059 55 T HN 0.444 nan 8.240 nan 0.000 0.542 56 K N 1.504 121.767 120.400 -0.228 0.000 3.071 56 K HA -0.167 4.142 4.320 -0.018 0.000 0.262 56 K C -0.038 176.565 176.600 0.005 0.000 0.977 56 K CA 1.041 57.260 56.287 -0.114 0.000 0.721 56 K CB -2.216 30.086 32.500 -0.330 0.000 1.293 56 K HN 0.693 nan 8.250 nan 0.000 0.475 57 T N -1.112 113.279 114.554 -0.271 0.000 2.861 57 T HA 0.640 4.979 4.350 -0.018 0.000 0.287 57 T C -0.639 173.930 174.700 -0.217 0.000 1.003 57 T CA -0.847 61.205 62.100 -0.080 0.000 0.977 57 T CB 0.832 69.682 68.868 -0.030 0.000 0.996 57 T HN 0.128 nan 8.240 nan 0.000 0.448 58 F N 2.617 122.703 119.950 0.227 0.000 2.415 58 F HA 0.510 5.025 4.527 -0.020 0.000 0.348 58 F C 0.951 176.726 175.800 -0.043 0.000 1.119 58 F CA -0.624 57.529 58.000 0.255 0.000 1.069 58 F CB 1.980 41.235 39.000 0.425 0.000 1.124 58 F HN 0.477 nan 8.300 nan 0.000 0.472 59 T N 3.473 118.069 114.554 0.071 0.000 2.807 59 T HA 0.525 4.864 4.350 -0.018 0.000 0.279 59 T C -0.991 173.593 174.700 -0.193 0.000 0.993 59 T CA -0.678 61.373 62.100 -0.082 0.000 0.970 59 T CB 1.718 70.556 68.868 -0.050 0.000 0.950 59 T HN 0.469 nan 8.240 nan 0.000 0.441 60 V N 3.824 123.539 119.914 -0.332 0.000 2.487 60 V HA 0.875 4.984 4.120 -0.018 0.000 0.298 60 V C -0.317 175.657 176.094 -0.201 0.000 1.028 60 V CA -0.358 61.683 62.300 -0.432 0.000 0.860 60 V CB 1.597 32.847 31.823 -0.955 0.000 0.991 60 V HN 1.066 nan 8.190 nan 0.000 0.427 61 T N 2.587 117.074 114.554 -0.112 0.000 2.912 61 T HA 0.905 5.244 4.350 -0.018 0.000 0.288 61 T C -0.480 174.212 174.700 -0.014 0.000 1.030 61 T CA -0.264 61.807 62.100 -0.049 0.000 1.020 61 T CB 2.075 70.929 68.868 -0.023 0.000 1.056 61 T HN 1.209 nan 8.240 nan 0.000 0.480 62 E N 0.000 120.198 120.200 -0.003 0.000 0.000 62 E HA 0.000 4.339 4.350 -0.018 0.000 0.000 62 E CA 0.000 56.409 56.400 0.015 0.000 0.000 62 E CB 0.000 29.718 29.700 0.031 0.000 0.000 62 E HN 0.000 nan 8.360 nan 0.000 0.000