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 3oeh_1_Q DATA FIRST_RESID 12 DATA SEQUENCE LQFALPHETX XXXXXXXQVN LPAKSGRIGV LANHVPTVEQ LLPGVVXXXX DATA SEQUENCE XXXXXXXXIS GGFATVQPDS QLCVTAIEAX XXXXXSQENI KNLLAEAKXX DATA SEQUENCE XXXXXXXXXX XXXXQVEVLE NLQSVL 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.860 176.870 -0.017 0.000 1.165 12 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 12 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 13 Q N -0.885 118.906 119.800 -0.015 0.000 2.331 13 Q HA 0.629 4.969 4.340 0.000 0.000 0.203 13 Q C 1.373 177.365 176.000 -0.014 0.000 0.944 13 Q CA 2.000 57.795 55.803 -0.013 0.000 0.892 13 Q CB -0.753 27.979 28.738 -0.011 0.000 0.983 13 Q HN 2.492 nan 8.270 nan 0.000 0.482 14 F N 0.114 120.053 119.950 -0.018 0.000 2.396 14 F HA 0.802 5.329 4.527 0.000 0.000 0.343 14 F C 0.552 176.335 175.800 -0.029 0.000 1.104 14 F CA -1.501 56.488 58.000 -0.019 0.000 1.161 14 F CB 0.586 39.574 39.000 -0.019 0.000 1.146 14 F HN 0.594 nan 8.300 nan 0.000 0.522 15 A N 3.281 126.084 122.820 -0.029 0.000 2.371 15 A HA 0.804 5.124 4.320 0.000 0.000 0.311 15 A C -1.146 176.404 177.584 -0.056 0.000 1.068 15 A CA -0.519 51.490 52.037 -0.046 0.000 0.744 15 A CB 1.247 20.227 19.000 -0.034 0.000 1.239 15 A HN 0.982 nan 8.150 nan 0.000 0.435 16 L N 2.514 123.670 121.223 -0.111 0.000 2.376 16 L HA 0.594 4.934 4.340 0.000 0.000 0.267 16 L C -1.093 175.719 176.870 -0.097 0.000 1.035 16 L CA -1.718 53.042 54.840 -0.133 0.000 0.800 16 L CB 0.577 42.437 42.059 -0.332 0.000 1.290 16 L HN 0.517 nan 8.230 nan 0.000 0.462 17 P HA -0.143 nan 4.420 nan 0.000 0.217 17 P C 0.892 178.229 177.300 0.061 0.000 1.150 17 P CA 1.667 64.794 63.100 0.045 0.000 0.832 17 P CB 0.027 31.788 31.700 0.102 0.000 0.787 18 H N -3.240 115.832 119.070 0.005 0.000 2.582 18 H HA 0.318 4.874 4.556 0.000 0.000 0.269 18 H C 0.884 176.213 175.328 0.003 0.000 0.962 18 H CA -0.102 55.948 56.048 0.003 0.000 1.230 18 H CB -0.037 29.727 29.762 0.003 0.000 1.445 18 H HN -0.021 nan 8.280 nan 0.000 0.528 19 E N 0.451 120.391 120.200 -0.434 0.000 2.334 19 E HA 0.453 4.803 4.350 0.000 0.000 0.256 19 E C -0.446 176.063 176.600 -0.152 0.000 0.958 19 E CA -0.506 55.726 56.400 -0.279 0.000 0.821 19 E CB 2.302 31.780 29.700 -0.369 0.000 1.269 19 E HN 0.275 nan 8.360 nan 0.000 0.413 30 V N -1.179 118.723 119.914 -0.019 0.000 2.808 30 V HA 0.932 5.052 4.120 0.000 0.000 0.308 30 V C -0.305 175.770 176.094 -0.031 0.000 1.099 30 V CA -0.264 62.020 62.300 -0.025 0.000 0.920 30 V CB 1.792 33.596 31.823 -0.032 0.000 1.014 30 V HN 1.988 nan 8.190 nan 0.000 0.425 31 N N 2.689 121.375 118.700 -0.024 0.000 2.696 31 N HA 0.882 5.622 4.740 0.000 0.000 0.246 31 N C -0.642 174.852 175.510 -0.026 0.000 1.057 31 N CA 0.304 53.340 53.050 -0.024 0.000 0.867 31 N CB 1.208 39.688 38.487 -0.013 0.000 1.141 31 N HN 2.216 nan 8.380 nan 0.000 0.517 32 L N 0.102 121.303 121.223 -0.036 0.000 2.375 32 L HA 1.063 5.403 4.340 0.000 0.000 0.268 32 L C -1.665 175.182 176.870 -0.039 0.000 1.058 32 L CA -1.773 53.045 54.840 -0.037 0.000 0.803 32 L CB 0.864 42.897 42.059 -0.044 0.000 1.212 32 L HN 0.515 nan 8.230 nan 0.000 0.451 33 P HA 0.636 nan 4.420 nan 0.000 0.266 33 P C 0.007 177.271 177.300 -0.060 0.000 1.586 33 P CA 0.539 63.614 63.100 -0.042 0.000 1.088 33 P CB 0.009 31.687 31.700 -0.037 0.000 1.584 34 A N 2.728 125.513 122.820 -0.058 0.000 2.287 34 A HA 0.684 5.004 4.320 0.000 0.000 0.273 34 A C 1.042 178.584 177.584 -0.070 0.000 1.091 34 A CA 0.064 52.056 52.037 -0.074 0.000 0.817 34 A CB 0.211 19.178 19.000 -0.056 0.000 1.069 34 A HN 0.666 nan 8.150 nan 0.000 0.492 35 K N 0.466 120.813 120.400 -0.089 0.000 2.366 35 K HA 0.490 4.810 4.320 0.000 0.000 0.279 35 K C 1.024 177.598 176.600 -0.043 0.000 1.098 35 K CA 1.305 57.547 56.287 -0.075 0.000 1.087 35 K CB -1.686 30.761 32.500 -0.088 0.000 0.901 35 K HN 2.614 nan 8.250 nan 0.000 0.463 36 S N -0.359 115.320 115.700 -0.035 0.000 3.270 36 S HA -0.015 4.455 4.470 0.000 0.000 0.293 36 S C 0.963 175.553 174.600 -0.016 0.000 1.278 36 S CA 1.674 59.860 58.200 -0.022 0.000 1.038 36 S CB -1.786 61.403 63.200 -0.017 0.000 1.218 36 S HN 2.375 nan 8.310 nan 0.000 0.659 37 G N -1.261 107.528 108.800 -0.019 0.000 2.513 37 G HA2 0.759 4.719 3.960 0.000 0.000 0.282 37 G HA3 0.759 4.719 3.960 0.000 0.000 0.282 37 G C -0.568 174.324 174.900 -0.014 0.000 1.397 37 G CA 0.751 45.844 45.100 -0.011 0.000 1.291 37 G HN 1.549 nan 8.290 nan 0.000 0.596 38 R N 3.164 123.657 120.500 -0.011 0.000 3.710 38 R HA 0.565 4.905 4.340 0.000 0.000 0.201 38 R C 0.646 176.941 176.300 -0.008 0.000 1.641 38 R CA -0.249 55.842 56.100 -0.014 0.000 1.390 38 R CB -1.130 29.162 30.300 -0.013 0.000 1.341 38 R HN 0.710 nan 8.270 nan 0.000 0.728 39 I N 0.252 120.818 120.570 -0.007 0.000 2.696 39 I HA 0.485 4.656 4.170 0.000 0.000 0.284 39 I C 1.213 177.325 176.117 -0.008 0.000 1.129 39 I CA -0.540 60.764 61.300 0.006 0.000 1.410 39 I CB 1.367 39.381 38.000 0.023 0.000 1.399 39 I HN 0.385 nan 8.210 nan 0.000 0.579 40 G N 3.421 112.227 108.800 0.011 0.000 2.488 40 G HA2 0.573 4.533 3.960 0.000 0.000 0.318 40 G HA3 0.573 4.533 3.960 0.000 0.000 0.318 40 G C -1.179 173.720 174.900 -0.002 0.000 1.188 40 G CA -0.548 44.553 45.100 0.000 0.000 0.944 40 G HN 0.490 nan 8.290 nan 0.000 0.495 41 V N -0.728 119.172 119.914 -0.024 0.000 2.735 41 V HA 0.820 4.940 4.120 0.000 0.000 0.310 41 V C 0.249 176.366 176.094 0.038 0.000 1.061 41 V CA -0.214 62.057 62.300 -0.047 0.000 0.913 41 V CB 1.039 32.753 31.823 -0.182 0.000 1.005 41 V HN 1.115 nan 8.190 nan 0.000 0.428 42 L N 3.988 125.289 121.223 0.129 0.000 2.464 42 L HA 1.031 5.371 4.340 0.000 0.000 0.264 42 L C 1.636 178.559 176.870 0.089 0.000 1.062 42 L CA 0.161 55.058 54.840 0.096 0.000 0.935 42 L CB 0.348 42.464 42.059 0.095 0.000 1.603 42 L HN 1.041 nan 8.230 nan 0.000 0.528 43 A N -0.543 122.315 122.820 0.063 0.000 1.854 43 A HA 0.143 4.464 4.320 0.000 0.000 0.214 43 A C 1.642 179.265 177.584 0.064 0.000 1.192 43 A CA 1.767 53.834 52.037 0.049 0.000 0.611 43 A CB -1.167 17.851 19.000 0.031 0.000 0.832 43 A HN 2.177 nan 8.150 nan 0.000 0.442 44 N N 0.308 119.045 118.700 0.061 0.000 3.271 44 N HA 0.293 5.033 4.740 0.000 0.000 0.303 44 N C -0.119 175.425 175.510 0.057 0.000 1.415 44 N CA -0.406 52.674 53.050 0.050 0.000 1.159 44 N CB -0.525 37.974 38.487 0.019 0.000 1.432 44 N HN 0.587 nan 8.380 nan 0.000 0.521 45 H N 0.267 119.339 119.070 0.004 0.000 2.652 45 H HA 0.473 5.029 4.556 0.000 0.000 0.349 45 H C 0.845 176.176 175.328 0.006 0.000 1.099 45 H CA 0.401 56.452 56.048 0.005 0.000 1.417 45 H CB 1.425 31.191 29.762 0.006 0.000 1.457 45 H HN 0.459 nan 8.280 nan 0.000 0.568 46 V N 3.704 123.615 119.914 -0.004 0.000 3.611 46 V HA 0.311 4.431 4.120 0.000 0.000 0.296 46 V C -1.822 174.320 176.094 0.079 0.000 1.091 46 V CA -0.698 61.615 62.300 0.022 0.000 1.103 46 V CB -0.724 31.084 31.823 -0.024 0.000 1.157 46 V HN 0.729 nan 8.190 nan 0.000 0.471 47 P HA 0.628 nan 4.420 nan 0.000 0.273 47 P C -0.269 177.068 177.300 0.062 0.000 1.319 47 P CA 1.224 64.356 63.100 0.053 0.000 0.885 47 P CB -0.789 30.931 31.700 0.033 0.000 1.015 48 T N -0.516 114.087 114.554 0.081 0.000 2.853 48 T HA 0.796 5.146 4.350 0.000 0.000 0.311 48 T C -0.675 174.073 174.700 0.080 0.000 1.307 48 T CA 0.106 62.256 62.100 0.083 0.000 1.019 48 T CB 1.230 70.165 68.868 0.112 0.000 1.264 48 T HN 0.912 nan 8.240 nan 0.000 0.497 49 V N 0.114 120.080 119.914 0.086 0.000 2.614 49 V HA 0.885 5.005 4.120 0.000 0.000 0.281 49 V C -0.531 175.638 176.094 0.126 0.000 1.031 49 V CA -0.042 62.328 62.300 0.116 0.000 0.899 49 V CB 0.609 32.516 31.823 0.140 0.000 1.037 49 V HN 1.460 nan 8.190 nan 0.000 0.456 50 E N 3.152 123.388 120.200 0.060 0.000 2.195 50 E HA 0.743 5.093 4.350 0.000 0.000 0.271 50 E C -0.201 176.262 176.600 -0.228 0.000 0.923 50 E CA -0.867 55.510 56.400 -0.039 0.000 0.790 50 E CB 1.442 31.116 29.700 -0.042 0.000 1.155 50 E HN 0.943 nan 8.360 nan 0.000 0.402 51 Q N 0.296 119.803 119.800 -0.488 0.000 2.361 51 Q HA 0.413 4.753 4.340 0.000 0.000 0.276 51 Q C -0.155 175.579 176.000 -0.444 0.000 1.022 51 Q CA 0.204 55.461 55.803 -0.911 0.000 0.898 51 Q CB 0.621 28.885 28.738 -0.790 0.000 1.246 51 Q HN 0.592 nan 8.270 nan 0.000 0.410 52 L N 2.187 123.182 121.223 -0.380 0.000 2.289 52 L HA 0.596 4.936 4.340 0.000 0.000 0.285 52 L C 0.033 176.814 176.870 -0.149 0.000 1.049 52 L CA -0.697 54.031 54.840 -0.187 0.000 0.804 52 L CB 0.486 42.480 42.059 -0.108 0.000 1.195 52 L HN 0.523 nan 8.230 nan 0.000 0.428 53 L N 2.632 123.793 121.223 -0.103 0.000 2.379 53 L HA 0.847 5.187 4.340 0.000 0.000 0.269 53 L C -1.887 174.956 176.870 -0.045 0.000 1.084 53 L CA -1.578 53.221 54.840 -0.069 0.000 0.802 53 L CB -0.234 41.790 42.059 -0.057 0.000 1.175 53 L HN 0.572 nan 8.230 nan 0.000 0.448 54 P HA 0.527 nan 4.420 nan 0.000 0.265 54 P C 0.458 177.748 177.300 -0.018 0.000 1.187 54 P CA 1.093 64.182 63.100 -0.017 0.000 0.766 54 P CB 0.311 32.005 31.700 -0.010 0.000 0.820 55 G N -0.850 107.942 108.800 -0.013 0.000 2.399 55 G HA2 0.591 4.551 3.960 0.000 0.000 0.256 55 G HA3 0.591 4.551 3.960 0.000 0.000 0.256 55 G C -0.411 174.483 174.900 -0.010 0.000 1.236 55 G CA 0.225 45.317 45.100 -0.013 0.000 0.914 55 G HN 0.892 nan 8.290 nan 0.000 0.482 56 V N -0.377 119.530 119.914 -0.011 0.000 3.036 56 V HA 0.906 5.026 4.120 0.000 0.000 0.308 56 V C 1.415 177.502 176.094 -0.012 0.000 1.070 56 V CA 0.049 62.344 62.300 -0.009 0.000 1.056 56 V CB 0.720 32.538 31.823 -0.008 0.000 1.084 56 V HN 2.007 nan 8.190 nan 0.000 0.471 71 S N 2.557 118.269 115.700 0.019 0.000 2.515 71 S HA 0.631 5.101 4.470 0.000 0.000 0.231 71 S C 1.918 176.525 174.600 0.011 0.000 0.987 71 S CA 1.081 59.293 58.200 0.019 0.000 0.936 71 S CB -0.169 63.050 63.200 0.033 0.000 0.766 71 S HN 3.005 nan 8.310 nan 0.000 0.528 72 G N -2.229 106.574 108.800 0.005 0.000 2.539 72 G HA2 0.529 4.489 3.960 0.000 0.000 0.686 72 G HA3 0.529 4.489 3.960 0.000 0.000 0.686 72 G C 0.144 175.052 174.900 0.013 0.000 1.258 72 G CA -0.196 44.900 45.100 -0.008 0.000 0.846 72 G HN 1.766 nan 8.290 nan 0.000 0.647 73 G N -0.952 107.843 108.800 -0.007 0.000 2.520 73 G HA2 0.578 4.538 3.960 0.000 0.000 0.067 73 G HA3 0.578 4.538 3.960 0.000 0.000 0.067 73 G C -1.458 173.446 174.900 0.008 0.000 0.977 73 G CA 0.286 45.435 45.100 0.082 0.000 1.152 73 G HN 1.563 nan 8.290 nan 0.000 0.479 74 F N 1.243 121.189 119.950 -0.007 0.000 2.588 74 F HA 0.728 5.255 4.527 0.000 0.000 0.318 74 F C 0.152 175.944 175.800 -0.014 0.000 1.155 74 F CA -0.058 57.936 58.000 -0.009 0.000 0.967 74 F CB 2.556 41.552 39.000 -0.006 0.000 1.236 74 F HN 0.766 nan 8.300 nan 0.000 0.455 75 A N 2.483 125.368 122.820 0.108 0.000 2.303 75 A HA 0.877 5.197 4.320 0.000 0.000 0.320 75 A C -0.408 177.232 177.584 0.094 0.000 1.192 75 A CA -0.016 52.061 52.037 0.067 0.000 0.821 75 A CB 0.628 19.624 19.000 -0.008 0.000 1.188 75 A HN 0.947 nan 8.150 nan 0.000 0.492 76 T N 0.619 115.221 114.554 0.079 0.000 2.809 76 T HA 0.652 5.002 4.350 0.000 0.000 0.284 76 T C -0.177 174.542 174.700 0.032 0.000 0.992 76 T CA 0.062 62.205 62.100 0.071 0.000 0.957 76 T CB 0.665 69.576 68.868 0.072 0.000 0.942 76 T HN 1.867 nan 8.240 nan 0.000 0.439 77 V N 2.616 122.547 119.914 0.029 0.000 2.223 77 V HA 0.695 4.815 4.120 0.000 0.000 0.249 77 V C 0.829 176.948 176.094 0.043 0.000 1.233 77 V CA -0.196 62.118 62.300 0.025 0.000 1.131 77 V CB -1.118 30.728 31.823 0.039 0.000 1.298 77 V HN 1.263 nan 8.190 nan 0.000 0.498 78 Q N 3.817 123.635 119.800 0.030 0.000 2.369 78 Q HA 0.403 4.743 4.340 0.000 0.000 0.295 78 Q C -0.361 175.657 176.000 0.030 0.000 1.075 78 Q CA -0.217 55.602 55.803 0.026 0.000 0.941 78 Q CB -1.218 27.530 28.738 0.016 0.000 1.260 78 Q HN 0.908 nan 8.270 nan 0.000 0.417 79 P HA -0.116 nan 4.420 nan 0.000 0.220 79 P C 0.833 178.145 177.300 0.021 0.000 1.144 79 P CA 2.055 65.169 63.100 0.023 0.000 0.800 79 P CB -0.717 30.993 31.700 0.017 0.000 0.772 80 D N -2.375 118.036 120.400 0.018 0.000 2.323 80 D HA 0.448 5.088 4.640 0.000 0.000 0.239 80 D C 0.965 177.277 176.300 0.019 0.000 1.129 80 D CA 1.217 55.226 54.000 0.016 0.000 0.865 80 D CB -1.352 39.455 40.800 0.011 0.000 0.913 80 D HN 0.699 nan 8.370 nan 0.000 0.517 81 S N -2.884 112.833 115.700 0.028 0.000 3.635 81 S HA 0.187 4.657 4.470 0.000 0.000 0.328 81 S C 0.765 175.382 174.600 0.029 0.000 1.135 81 S CA 1.652 59.874 58.200 0.037 0.000 0.942 81 S CB -2.562 60.659 63.200 0.034 0.000 0.930 81 S HN 1.879 nan 8.310 nan 0.000 0.512 82 Q N -1.237 118.576 119.800 0.021 0.000 2.248 82 Q HA 0.985 5.325 4.340 0.000 0.000 0.263 82 Q C -0.077 175.924 176.000 0.003 0.000 1.007 82 Q CA -0.072 55.737 55.803 0.011 0.000 0.877 82 Q CB 1.033 29.775 28.738 0.007 0.000 1.315 82 Q HN 2.208 nan 8.270 nan 0.000 0.454 83 L N -0.626 120.593 121.223 -0.007 0.000 2.295 83 L HA 0.768 5.108 4.340 0.000 0.000 0.281 83 L C 0.307 177.170 176.870 -0.011 0.000 1.018 83 L CA -0.352 54.477 54.840 -0.019 0.000 0.841 83 L CB -0.236 41.803 42.059 -0.032 0.000 1.218 83 L HN 1.592 nan 8.230 nan 0.000 0.424 84 C N 2.603 121.901 119.300 -0.004 0.000 2.345 84 C HA 0.938 5.398 4.460 0.000 0.000 0.323 84 C C 0.521 175.518 174.990 0.012 0.000 1.276 84 C CA 0.048 59.068 59.018 0.003 0.000 1.543 84 C CB 0.439 28.184 27.740 0.008 0.000 2.211 84 C HN 2.055 nan 8.230 nan 0.000 0.493 85 V N 3.337 123.257 119.914 0.009 0.000 2.380 85 V HA 0.848 4.968 4.120 0.000 0.000 0.272 85 V C 0.423 176.532 176.094 0.024 0.000 1.011 85 V CA 0.488 62.799 62.300 0.019 0.000 0.826 85 V CB 0.720 32.542 31.823 -0.001 0.000 1.040 85 V HN 1.473 nan 8.190 nan 0.000 0.441 86 T N 2.319 116.903 114.554 0.050 0.000 2.780 86 T HA 0.918 5.268 4.350 0.000 0.000 0.294 86 T C 0.102 174.841 174.700 0.064 0.000 0.949 86 T CA 0.127 62.255 62.100 0.047 0.000 1.074 86 T CB 0.851 69.749 68.868 0.049 0.000 0.910 86 T HN 2.295 nan 8.240 nan 0.000 0.501 87 A N 1.622 124.466 122.820 0.040 0.000 2.572 87 A HA 0.798 5.118 4.320 0.000 0.000 0.295 87 A C 1.521 179.132 177.584 0.045 0.000 1.072 87 A CA 0.121 52.185 52.037 0.045 0.000 0.691 87 A CB 0.051 19.068 19.000 0.028 0.000 1.291 87 A HN 1.699 nan 8.150 nan 0.000 0.404 88 I N -0.645 119.960 120.570 0.058 0.000 2.315 88 I HA 0.454 4.624 4.170 0.000 0.000 0.248 88 I C 0.985 177.167 176.117 0.109 0.000 1.117 88 I CA 2.952 64.297 61.300 0.074 0.000 1.404 88 I CB -1.565 36.472 38.000 0.062 0.000 1.071 88 I HN 1.529 nan 8.210 nan 0.000 0.419 89 E N -1.303 118.954 120.200 0.094 0.000 2.392 89 E HA 0.926 5.276 4.350 0.000 0.000 0.279 89 E C -0.655 175.994 176.600 0.081 0.000 0.964 89 E CA -0.136 56.348 56.400 0.140 0.000 0.777 89 E CB 0.971 30.742 29.700 0.118 0.000 1.249 89 E HN 2.350 nan 8.360 nan 0.000 0.449 98 Q N 0.446 120.246 119.800 0.000 0.000 2.217 98 Q HA 0.644 4.984 4.340 0.000 0.000 0.226 98 Q C 0.744 176.744 176.000 -0.000 0.000 0.875 98 Q CA 0.986 56.789 55.803 0.000 0.000 0.974 98 Q CB -0.964 27.774 28.738 0.001 0.000 1.079 98 Q HN 1.233 nan 8.270 nan 0.000 0.463 99 E N -0.776 119.423 120.200 -0.000 0.000 2.394 99 E HA 0.272 4.622 4.350 0.000 0.000 0.191 99 E C 1.288 177.888 176.600 -0.001 0.000 1.044 99 E CA 0.671 57.071 56.400 -0.001 0.000 0.939 99 E CB -1.331 28.369 29.700 -0.001 0.000 1.089 99 E HN 0.878 nan 8.360 nan 0.000 0.456 100 N N -0.013 118.686 118.700 -0.001 0.000 2.182 100 N HA 0.169 4.909 4.740 0.000 0.000 0.186 100 N C 2.236 177.745 175.510 -0.001 0.000 1.036 100 N CA 1.924 54.973 53.050 -0.001 0.000 0.850 100 N CB -0.472 38.014 38.487 -0.001 0.000 1.010 100 N HN 0.918 nan 8.380 nan 0.000 0.432 101 I N -0.224 120.345 120.570 -0.001 0.000 3.603 101 I HA 0.577 4.747 4.170 0.000 0.000 0.297 101 I C 2.443 178.560 176.117 -0.001 0.000 1.269 101 I CA 1.555 62.854 61.300 -0.001 0.000 1.361 101 I CB -1.616 36.383 38.000 -0.002 0.000 1.063 101 I HN 0.753 nan 8.210 nan 0.000 0.448 102 K N 0.679 121.078 120.400 -0.001 0.000 2.444 102 K HA 0.351 4.671 4.320 0.000 0.000 0.193 102 K C 1.381 177.980 176.600 -0.001 0.000 1.024 102 K CA 1.210 57.496 56.287 -0.001 0.000 1.077 102 K CB -1.854 30.645 32.500 -0.001 0.000 0.833 102 K HN 0.944 nan 8.250 nan 0.000 0.517 103 N N -0.320 118.379 118.700 -0.001 0.000 2.652 103 N HA 0.334 5.074 4.740 0.000 0.000 0.226 103 N C 2.369 177.879 175.510 -0.001 0.000 1.023 103 N CA 1.153 54.203 53.050 -0.001 0.000 1.126 103 N CB -0.761 37.725 38.487 -0.001 0.000 1.476 103 N HN 0.539 nan 8.380 nan 0.000 0.537 104 L N 0.894 122.117 121.223 -0.001 0.000 2.191 104 L HA 0.444 4.784 4.340 0.000 0.000 0.212 104 L C 3.258 180.127 176.870 -0.001 0.000 1.103 104 L CA 2.429 57.268 54.840 -0.001 0.000 0.769 104 L CB -2.026 40.033 42.059 -0.001 0.000 0.908 104 L HN 0.884 nan 8.230 nan 0.000 0.438 105 L N -1.519 119.703 121.223 -0.001 0.000 2.131 105 L HA 0.476 4.816 4.340 0.000 0.000 0.206 105 L C 2.918 179.787 176.870 -0.001 0.000 1.087 105 L CA 2.066 56.906 54.840 -0.001 0.000 0.767 105 L CB -1.868 40.190 42.059 -0.001 0.000 0.917 105 L HN 0.803 nan 8.230 nan 0.000 0.441 106 A N 0.071 122.890 122.820 -0.001 0.000 2.225 106 A HA 0.243 4.563 4.320 0.000 0.000 0.215 106 A C 1.752 179.336 177.584 -0.001 0.000 1.164 106 A CA 1.276 53.312 52.037 -0.001 0.000 0.710 106 A CB -0.910 18.090 19.000 -0.001 0.000 0.780 106 A HN 1.180 nan 8.150 nan 0.000 0.473 107 E N -0.546 119.653 120.200 -0.001 0.000 2.434 107 E HA 0.608 4.958 4.350 0.000 0.000 0.243 107 E C 0.571 177.171 176.600 -0.000 0.000 1.250 107 E CA 0.330 56.729 56.400 -0.001 0.000 1.568 107 E CB -0.500 29.200 29.700 -0.001 0.000 1.435 107 E HN 0.808 nan 8.360 nan 0.000 0.432 108 A N -0.683 122.137 122.820 -0.000 0.000 2.469 108 A HA 0.554 4.874 4.320 0.000 0.000 0.245 108 A C 1.672 179.256 177.584 -0.000 0.000 1.221 108 A CA 0.835 52.872 52.037 -0.000 0.000 0.946 108 A CB -0.016 18.983 19.000 -0.000 0.000 1.049 108 A HN 0.634 nan 8.150 nan 0.000 0.529 127 V N 0.505 120.419 119.914 0.001 0.000 2.963 127 V HA 0.741 4.861 4.120 0.000 0.000 0.306 127 V C 0.893 176.986 176.094 -0.001 0.000 1.077 127 V CA 0.744 63.044 62.300 -0.000 0.000 1.124 127 V CB 0.667 32.490 31.823 0.000 0.000 0.987 127 V HN 0.939 nan 8.190 nan 0.000 0.487 128 E N 2.960 123.159 120.200 -0.002 0.000 2.349 128 E HA 0.514 4.864 4.350 0.000 0.000 0.201 128 E C 1.159 177.756 176.600 -0.003 0.000 1.087 128 E CA 0.710 57.108 56.400 -0.003 0.000 1.128 128 E CB -0.192 29.506 29.700 -0.003 0.000 1.188 128 E HN 1.919 nan 8.360 nan 0.000 0.445 129 V N -0.637 119.276 119.914 -0.003 0.000 2.913 129 V HA 0.150 4.270 4.120 0.000 0.000 0.260 129 V C 2.703 178.796 176.094 -0.002 0.000 1.098 129 V CA 2.307 64.605 62.300 -0.003 0.000 1.121 129 V CB -0.572 31.250 31.823 -0.001 0.000 0.714 129 V HN 0.756 nan 8.190 nan 0.000 0.487 130 L N -1.045 120.177 121.223 -0.002 0.000 2.418 130 L HA 0.441 4.781 4.340 0.000 0.000 0.218 130 L C 2.269 179.138 176.870 -0.002 0.000 1.125 130 L CA 2.354 57.193 54.840 -0.001 0.000 0.835 130 L CB -1.459 40.599 42.059 -0.001 0.000 0.953 130 L HN 0.736 nan 8.230 nan 0.000 0.454 131 E N -0.314 119.885 120.200 -0.003 0.000 2.201 131 E HA 0.056 4.406 4.350 0.000 0.000 0.193 131 E C 1.900 178.497 176.600 -0.004 0.000 0.957 131 E CA 1.275 57.673 56.400 -0.003 0.000 0.858 131 E CB -1.063 28.635 29.700 -0.003 0.000 0.816 131 E HN 0.895 nan 8.360 nan 0.000 0.475 132 N N -0.247 118.450 118.700 -0.005 0.000 2.405 132 N HA 0.373 5.113 4.740 0.000 0.000 0.175 132 N C 2.107 177.614 175.510 -0.006 0.000 1.051 132 N CA 1.122 54.169 53.050 -0.006 0.000 0.899 132 N CB -0.355 38.127 38.487 -0.008 0.000 1.000 132 N HN 0.829 nan 8.380 nan 0.000 0.451 133 L N -0.803 120.418 121.223 -0.005 0.000 2.492 133 L HA 0.468 4.808 4.340 0.000 0.000 0.223 133 L C 2.708 179.577 176.870 -0.003 0.000 1.132 133 L CA 1.800 56.638 54.840 -0.004 0.000 0.850 133 L CB -1.872 40.185 42.059 -0.002 0.000 0.966 133 L HN 0.758 nan 8.230 nan 0.000 0.454 134 Q N -0.628 119.171 119.800 -0.002 0.000 2.369 134 Q HA 0.079 4.419 4.340 0.000 0.000 0.206 134 Q C 2.384 178.383 176.000 -0.002 0.000 0.963 134 Q CA 1.900 57.701 55.803 -0.002 0.000 0.894 134 Q CB -1.091 27.646 28.738 -0.002 0.000 0.965 134 Q HN 1.059 nan 8.270 nan 0.000 0.475 135 S N 0.068 115.767 115.700 -0.003 0.000 2.496 135 S HA 0.385 4.855 4.470 0.000 0.000 0.224 135 S C 2.336 176.934 174.600 -0.003 0.000 0.996 135 S CA 1.147 59.346 58.200 -0.003 0.000 0.927 135 S CB -0.680 62.518 63.200 -0.003 0.000 0.774 135 S HN 1.122 nan 8.310 nan 0.000 0.524 136 V N 0.323 120.236 119.914 -0.003 0.000 2.332 136 V HA 0.362 4.482 4.120 0.000 0.000 0.248 136 V C 1.306 177.399 176.094 -0.002 0.000 1.055 136 V CA 2.364 64.662 62.300 -0.002 0.000 1.038 136 V CB -1.098 30.724 31.823 -0.002 0.000 0.651 136 V HN 1.110 nan 8.190 nan 0.000 0.450 137 L N 0.000 121.222 121.223 -0.001 0.000 2.949 137 L HA 0.000 4.340 4.340 0.000 0.000 0.249 137 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 137 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502