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 3a1q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQRESTLHLV LRLRGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.233 176.300 -0.112 0.000 0.000 1 M CA 0.000 55.259 55.300 -0.068 0.000 0.000 1 M CB 0.000 32.565 32.600 -0.059 0.000 0.000 2 Q N 2.952 122.663 119.800 -0.148 0.000 2.266 2 Q HA 0.916 5.253 4.340 -0.004 0.000 0.261 2 Q C -1.092 174.669 176.000 -0.398 0.000 0.985 2 Q CA -0.915 54.725 55.803 -0.271 0.000 0.873 2 Q CB 2.602 31.156 28.738 -0.306 0.000 1.306 2 Q HN 0.827 nan 8.270 nan 0.000 0.447 3 I N -2.143 118.120 120.570 -0.513 0.000 3.145 3 I HA 0.706 4.873 4.170 -0.004 0.000 0.313 3 I C -1.369 174.277 176.117 -0.786 0.000 1.122 3 I CA -1.518 59.468 61.300 -0.524 0.000 0.987 3 I CB 1.813 39.672 38.000 -0.235 0.000 1.236 3 I HN 0.579 nan 8.210 nan 0.000 0.453 4 F N 1.585 121.506 119.950 -0.049 0.000 2.546 4 F HA 0.749 5.278 4.527 0.002 0.000 0.320 4 F C -0.339 175.409 175.800 -0.087 0.000 1.076 4 F CA -1.043 56.923 58.000 -0.057 0.000 0.928 4 F CB 2.149 41.120 39.000 -0.049 0.000 1.189 4 F HN 0.095 nan 8.300 nan 0.000 0.465 5 V N 2.188 122.150 119.914 0.080 0.000 2.487 5 V HA 0.484 4.602 4.120 -0.004 0.000 0.298 5 V C -0.638 175.449 176.094 -0.012 0.000 1.028 5 V CA -0.949 61.346 62.300 -0.008 0.000 0.860 5 V CB 1.727 33.540 31.823 -0.016 0.000 0.991 5 V HN 0.560 nan 8.190 nan 0.000 0.427 6 K N 2.624 122.968 120.400 -0.092 0.000 2.182 6 K HA 0.699 5.016 4.320 -0.004 0.000 0.262 6 K C 0.151 176.767 176.600 0.028 0.000 0.957 6 K CA -0.324 55.938 56.287 -0.042 0.000 0.842 6 K CB 1.812 34.259 32.500 -0.089 0.000 1.099 6 K HN 0.922 nan 8.250 nan 0.000 0.438 7 T N -0.604 113.977 114.554 0.044 0.000 2.944 7 T HA 0.348 4.695 4.350 -0.004 0.000 0.284 7 T C 1.134 175.873 174.700 0.065 0.000 1.010 7 T CA -0.853 61.279 62.100 0.053 0.000 1.025 7 T CB 0.620 69.508 68.868 0.034 0.000 1.079 7 T HN 0.417 nan 8.240 nan 0.000 0.516 8 L N 0.849 122.106 121.223 0.056 0.000 2.376 8 L HA 0.039 4.377 4.340 -0.004 0.000 0.219 8 L C 2.746 179.635 176.870 0.032 0.000 1.133 8 L CA 1.070 55.938 54.840 0.046 0.000 0.816 8 L CB -0.724 41.355 42.059 0.033 0.000 0.933 8 L HN 0.969 nan 8.230 nan 0.000 0.449 9 T N -3.482 111.089 114.554 0.028 0.000 3.160 9 T HA 0.132 4.479 4.350 -0.004 0.000 0.257 9 T C 1.453 176.164 174.700 0.020 0.000 1.147 9 T CA 0.524 62.636 62.100 0.020 0.000 1.064 9 T CB 0.140 69.018 68.868 0.017 0.000 0.949 9 T HN 0.474 nan 8.240 nan 0.000 0.526 10 G N 0.818 109.633 108.800 0.026 0.000 2.141 10 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.242 10 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.242 10 G C -0.081 174.830 174.900 0.019 0.000 0.982 10 G CA -0.046 45.067 45.100 0.022 0.000 0.662 10 G HN 0.648 nan 8.290 nan 0.000 0.527 11 K N 0.858 121.271 120.400 0.022 0.000 2.156 11 K HA 0.548 4.865 4.320 -0.004 0.000 0.271 11 K C -0.504 176.111 176.600 0.025 0.000 0.995 11 K CA -0.173 56.127 56.287 0.021 0.000 0.890 11 K CB 0.876 33.388 32.500 0.020 0.000 1.073 11 K HN 0.089 nan 8.250 nan 0.000 0.454 12 T N 4.547 119.118 114.554 0.028 0.000 2.770 12 T HA 0.372 4.719 4.350 -0.004 0.000 0.283 12 T C -0.141 174.605 174.700 0.077 0.000 0.988 12 T CA -0.554 61.574 62.100 0.048 0.000 0.957 12 T CB 0.579 69.464 68.868 0.029 0.000 0.930 12 T HN 0.555 nan 8.240 nan 0.000 0.443 13 I N 2.214 122.836 120.570 0.087 0.000 2.562 13 I HA 0.692 4.859 4.170 -0.004 0.000 0.301 13 I C -0.253 175.919 176.117 0.093 0.000 1.003 13 I CA -0.396 60.946 61.300 0.071 0.000 1.127 13 I CB 2.091 40.108 38.000 0.028 0.000 1.304 13 I HN 0.506 nan 8.210 nan 0.000 0.446 14 T N 6.902 121.481 114.554 0.041 0.000 2.925 14 T HA 0.688 5.036 4.350 -0.004 0.000 0.285 14 T C -0.888 173.736 174.700 -0.127 0.000 1.021 14 T CA -0.559 61.493 62.100 -0.079 0.000 1.042 14 T CB 0.921 69.761 68.868 -0.047 0.000 1.037 14 T HN 0.524 nan 8.240 nan 0.000 0.481 15 L N 2.564 123.656 121.223 -0.219 0.000 2.445 15 L HA 0.543 4.880 4.340 -0.004 0.000 0.262 15 L C -1.007 175.757 176.870 -0.177 0.000 0.974 15 L CA -1.124 53.620 54.840 -0.159 0.000 0.822 15 L CB 2.366 44.345 42.059 -0.133 0.000 1.339 15 L HN 0.544 nan 8.230 nan 0.000 0.409 16 E N 2.519 122.646 120.200 -0.121 0.000 2.109 16 E HA 0.574 4.922 4.350 -0.004 0.000 0.278 16 E C -1.081 175.465 176.600 -0.089 0.000 0.954 16 E CA -0.466 55.870 56.400 -0.106 0.000 0.779 16 E CB 1.408 31.063 29.700 -0.075 0.000 1.093 16 E HN 0.388 nan 8.360 nan 0.000 0.401 17 V N 0.509 120.367 119.914 -0.094 0.000 3.167 17 V HA 0.696 4.813 4.120 -0.004 0.000 0.310 17 V C -0.587 175.469 176.094 -0.063 0.000 1.207 17 V CA -0.991 61.263 62.300 -0.076 0.000 1.059 17 V CB 1.974 33.745 31.823 -0.086 0.000 1.079 17 V HN 0.636 nan 8.190 nan 0.000 0.446 18 E N 1.151 121.321 120.200 -0.050 0.000 2.227 18 E HA 0.466 4.814 4.350 -0.004 0.000 0.268 18 E C -2.308 174.269 176.600 -0.039 0.000 0.907 18 E CA -1.942 54.434 56.400 -0.040 0.000 0.786 18 E CB 2.492 32.173 29.700 -0.031 0.000 1.191 18 E HN 0.498 nan 8.360 nan 0.000 0.411 19 P HA -0.219 nan 4.420 nan 0.000 0.217 19 P C 1.092 178.379 177.300 -0.022 0.000 1.148 19 P CA 1.371 64.454 63.100 -0.030 0.000 0.828 19 P CB 0.165 31.851 31.700 -0.023 0.000 0.783 20 S N -2.588 113.100 115.700 -0.020 0.000 2.561 20 S HA -0.022 4.445 4.470 -0.004 0.000 0.225 20 S C 0.619 175.210 174.600 -0.014 0.000 0.977 20 S CA 0.079 58.269 58.200 -0.016 0.000 0.926 20 S CB -0.980 62.211 63.200 -0.015 0.000 0.769 20 S HN 0.044 nan 8.310 nan 0.000 0.533 21 D N 3.451 123.840 120.400 -0.018 0.000 2.443 21 D HA 0.253 4.890 4.640 -0.004 0.000 0.239 21 D C 0.651 176.949 176.300 -0.003 0.000 1.136 21 D CA 0.579 54.569 54.000 -0.016 0.000 0.879 21 D CB 1.088 41.871 40.800 -0.028 0.000 1.195 21 D HN 0.484 nan 8.370 nan 0.000 0.443 22 T N -0.848 113.707 114.554 0.002 0.000 2.918 22 T HA 0.244 4.591 4.350 -0.004 0.000 0.283 22 T C 1.673 176.384 174.700 0.018 0.000 1.001 22 T CA -0.903 61.208 62.100 0.018 0.000 1.041 22 T CB 0.838 69.715 68.868 0.015 0.000 1.028 22 T HN 0.099 nan 8.240 nan 0.000 0.511 23 I N 1.045 121.639 120.570 0.041 0.000 2.264 23 I HA -0.132 4.035 4.170 -0.004 0.000 0.248 23 I C 2.414 178.536 176.117 0.009 0.000 1.111 23 I CA 1.399 62.712 61.300 0.023 0.000 1.382 23 I CB -1.531 36.497 38.000 0.047 0.000 1.060 23 I HN 0.814 nan 8.210 nan 0.000 0.418 24 E N 0.753 120.962 120.200 0.015 0.000 2.049 24 E HA -0.276 4.072 4.350 -0.004 0.000 0.198 24 E C 2.028 178.627 176.600 -0.001 0.000 1.007 24 E CA 1.700 58.105 56.400 0.008 0.000 0.809 24 E CB -0.402 29.304 29.700 0.010 0.000 0.749 24 E HN 0.559 nan 8.360 nan 0.000 0.450 25 N N 0.493 119.191 118.700 -0.003 0.000 2.166 25 N HA -0.162 4.575 4.740 -0.004 0.000 0.186 25 N C 1.873 177.372 175.510 -0.018 0.000 1.019 25 N CA 1.005 54.048 53.050 -0.010 0.000 0.856 25 N CB 0.168 38.648 38.487 -0.012 0.000 0.993 25 N HN -0.016 nan 8.380 nan 0.000 0.426 26 V N 1.547 121.448 119.914 -0.021 0.000 2.295 26 V HA -0.221 3.897 4.120 -0.004 0.000 0.246 26 V C 2.201 178.278 176.094 -0.028 0.000 1.049 26 V CA 1.656 63.936 62.300 -0.033 0.000 1.024 26 V CB -0.427 31.371 31.823 -0.043 0.000 0.648 26 V HN 0.325 nan 8.190 nan 0.000 0.447 27 K N 0.226 120.615 120.400 -0.019 0.000 2.097 27 K HA -0.128 4.190 4.320 -0.004 0.000 0.206 27 K C 2.300 178.892 176.600 -0.012 0.000 1.049 27 K CA 1.409 57.688 56.287 -0.014 0.000 0.933 27 K CB -0.426 32.070 32.500 -0.007 0.000 0.717 27 K HN 0.484 nan 8.250 nan 0.000 0.442 28 A N 1.993 124.806 122.820 -0.012 0.000 1.877 28 A HA -0.211 4.106 4.320 -0.004 0.000 0.216 28 A C 1.899 179.474 177.584 -0.015 0.000 1.186 28 A CA 1.578 53.608 52.037 -0.011 0.000 0.620 28 A CB -0.304 18.690 19.000 -0.010 0.000 0.822 28 A HN 0.192 nan 8.150 nan 0.000 0.443 29 K N -0.542 119.845 120.400 -0.020 0.000 2.097 29 K HA -0.027 4.291 4.320 -0.004 0.000 0.206 29 K C 1.800 178.386 176.600 -0.023 0.000 1.049 29 K CA 1.355 57.627 56.287 -0.025 0.000 0.933 29 K CB -0.323 32.157 32.500 -0.035 0.000 0.717 29 K HN 0.545 nan 8.250 nan 0.000 0.442 30 I N 1.173 121.730 120.570 -0.022 0.000 2.202 30 I HA -0.314 3.853 4.170 -0.004 0.000 0.242 30 I C 2.848 178.958 176.117 -0.011 0.000 1.091 30 I CA 1.235 62.525 61.300 -0.017 0.000 1.368 30 I CB -0.333 37.658 38.000 -0.015 0.000 1.058 30 I HN 0.301 nan 8.210 nan 0.000 0.410 31 Q N 1.054 120.849 119.800 -0.009 0.000 2.112 31 Q HA -0.289 4.048 4.340 -0.004 0.000 0.206 31 Q C 1.505 177.501 176.000 -0.006 0.000 0.987 31 Q CA 2.172 57.972 55.803 -0.006 0.000 0.858 31 Q CB -0.071 28.663 28.738 -0.005 0.000 0.905 31 Q HN 0.447 nan 8.270 nan 0.000 0.420 32 D N -0.215 120.180 120.400 -0.009 0.000 2.310 32 D HA -0.087 4.550 4.640 -0.004 0.000 0.212 32 D C 1.202 177.497 176.300 -0.008 0.000 0.965 32 D CA 1.015 55.009 54.000 -0.009 0.000 0.879 32 D CB 0.151 40.945 40.800 -0.011 0.000 0.921 32 D HN 0.393 nan 8.370 nan 0.000 0.510 33 K N -0.257 120.138 120.400 -0.009 0.000 2.350 33 K HA 0.087 4.404 4.320 -0.004 0.000 0.196 33 K C 1.296 177.894 176.600 -0.002 0.000 1.084 33 K CA 0.255 56.538 56.287 -0.006 0.000 0.967 33 K CB 0.822 33.317 32.500 -0.009 0.000 0.950 33 K HN -0.105 nan 8.250 nan 0.000 0.512 34 E N -0.415 119.783 120.200 -0.002 0.000 2.465 34 E HA 0.102 4.449 4.350 -0.004 0.000 0.209 34 E C 1.118 177.718 176.600 0.001 0.000 0.951 34 E CA 0.626 57.026 56.400 0.001 0.000 0.997 34 E CB 1.220 30.921 29.700 0.002 0.000 1.025 34 E HN 0.398 nan 8.360 nan 0.000 0.500 35 G N 1.969 110.768 108.800 -0.001 0.000 2.234 35 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.260 35 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.260 35 G C 0.505 175.406 174.900 0.001 0.000 0.987 35 G CA 0.329 45.429 45.100 -0.000 0.000 0.625 35 G HN 0.291 nan 8.290 nan 0.000 0.532 36 I N 2.951 123.522 120.570 0.001 0.000 2.662 36 I HA 0.146 4.313 4.170 -0.004 0.000 0.285 36 I C -1.695 174.423 176.117 0.001 0.000 1.161 36 I CA -1.450 59.852 61.300 0.002 0.000 1.415 36 I CB 0.569 38.571 38.000 0.003 0.000 1.385 36 I HN -0.065 nan 8.210 nan 0.000 0.552 37 P HA 0.022 nan 4.420 nan 0.000 0.264 37 P C -1.988 175.313 177.300 0.002 0.000 1.193 37 P CA -0.801 62.300 63.100 0.002 0.000 0.763 37 P CB 0.207 31.909 31.700 0.003 0.000 0.810 38 P HA -0.229 nan 4.420 nan 0.000 0.216 38 P C 0.634 177.936 177.300 0.004 0.000 1.150 38 P CA 1.624 64.725 63.100 0.001 0.000 0.843 38 P CB -0.262 31.439 31.700 0.001 0.000 0.787 39 D N -1.692 118.710 120.400 0.005 0.000 2.363 39 D HA -0.127 4.510 4.640 -0.004 0.000 0.220 39 D C 1.496 177.800 176.300 0.007 0.000 0.994 39 D CA 0.597 54.601 54.000 0.006 0.000 0.890 39 D CB -0.742 40.061 40.800 0.006 0.000 0.906 39 D HN 0.255 nan 8.370 nan 0.000 0.530 40 Q N -0.319 119.485 119.800 0.006 0.000 2.319 40 Q HA 0.103 4.440 4.340 -0.004 0.000 0.209 40 Q C 0.065 176.070 176.000 0.008 0.000 0.884 40 Q CA 0.058 55.866 55.803 0.007 0.000 0.938 40 Q CB 0.472 29.214 28.738 0.006 0.000 1.098 40 Q HN 0.473 nan 8.270 nan 0.000 0.517 41 Q N 1.171 120.976 119.800 0.008 0.000 2.235 41 Q HA 0.410 4.747 4.340 -0.004 0.000 0.250 41 Q C -0.589 175.416 176.000 0.010 0.000 0.909 41 Q CA 0.010 55.817 55.803 0.008 0.000 0.910 41 Q CB 1.136 29.876 28.738 0.004 0.000 1.223 41 Q HN 0.016 nan 8.270 nan 0.000 0.432 42 R N 2.182 122.690 120.500 0.013 0.000 2.502 42 R HA 0.459 4.796 4.340 -0.004 0.000 0.298 42 R C -1.107 175.204 176.300 0.019 0.000 1.018 42 R CA -0.500 55.609 56.100 0.014 0.000 0.899 42 R CB 1.200 31.510 30.300 0.017 0.000 1.181 42 R HN 0.445 nan 8.270 nan 0.000 0.444 43 L N 4.283 125.510 121.223 0.008 0.000 2.295 43 L HA 0.549 4.886 4.340 -0.004 0.000 0.285 43 L C -0.303 176.581 176.870 0.023 0.000 1.035 43 L CA -0.989 53.859 54.840 0.012 0.000 0.806 43 L CB 1.348 43.394 42.059 -0.021 0.000 1.214 43 L HN 0.428 nan 8.230 nan 0.000 0.426 44 I N 3.555 124.175 120.570 0.083 0.000 2.406 44 I HA 0.354 4.522 4.170 -0.004 0.000 0.290 44 I C -0.824 175.422 176.117 0.214 0.000 0.999 44 I CA -0.354 61.009 61.300 0.105 0.000 1.124 44 I CB 1.654 39.709 38.000 0.092 0.000 1.289 44 I HN 0.373 nan 8.210 nan 0.000 0.441 45 F N 5.674 125.610 119.950 -0.023 0.000 2.536 45 F HA 0.658 5.182 4.527 -0.006 0.000 0.322 45 F C 0.726 176.532 175.800 0.009 0.000 1.144 45 F CA -0.720 57.282 58.000 0.002 0.000 0.924 45 F CB 1.659 40.611 39.000 -0.080 0.000 1.181 45 F HN 0.714 nan 8.300 nan 0.000 0.438 46 A N 4.148 126.605 122.820 -0.605 0.000 2.596 46 A HA 0.133 4.451 4.320 -0.004 0.000 0.300 46 A C 1.654 179.099 177.584 -0.232 0.000 1.495 46 A CA 1.611 53.339 52.037 -0.515 0.000 0.769 46 A CB -2.106 16.421 19.000 -0.788 0.000 1.047 46 A HN 2.694 nan 8.150 nan 0.000 0.436 47 G N -2.214 106.502 108.800 -0.139 0.000 2.179 47 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.260 47 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.260 47 G C 0.107 174.988 174.900 -0.032 0.000 0.977 47 G CA 1.265 46.319 45.100 -0.077 0.000 0.641 47 G HN 1.327 nan 8.290 nan 0.000 0.533 48 K N 0.576 120.968 120.400 -0.014 0.000 2.244 48 K HA 0.598 4.916 4.320 -0.004 0.000 0.260 48 K C 0.128 176.735 176.600 0.011 0.000 0.951 48 K CA -0.532 55.771 56.287 0.026 0.000 0.826 48 K CB 1.267 33.815 32.500 0.080 0.000 1.108 48 K HN 0.276 nan 8.250 nan 0.000 0.433 49 Q N 3.779 123.588 119.800 0.015 0.000 2.288 49 Q HA 0.261 4.599 4.340 -0.004 0.000 0.258 49 Q C -0.793 175.192 176.000 -0.025 0.000 0.957 49 Q CA -0.399 55.405 55.803 0.002 0.000 0.919 49 Q CB 0.554 29.303 28.738 0.018 0.000 1.185 49 Q HN 0.522 nan 8.270 nan 0.000 0.408 50 L N 3.756 124.919 121.223 -0.101 0.000 2.349 50 L HA 0.279 4.617 4.340 -0.004 0.000 0.275 50 L C 0.139 177.017 176.870 0.014 0.000 1.115 50 L CA -0.224 54.505 54.840 -0.185 0.000 0.820 50 L CB 0.774 42.614 42.059 -0.365 0.000 1.135 50 L HN 0.579 nan 8.230 nan 0.000 0.445 51 E N 1.739 122.038 120.200 0.165 0.000 2.283 51 E HA 0.041 4.388 4.350 -0.004 0.000 0.278 51 E C -0.195 176.482 176.600 0.129 0.000 1.027 51 E CA -0.677 55.809 56.400 0.144 0.000 0.843 51 E CB 1.427 31.224 29.700 0.162 0.000 1.062 51 E HN 0.510 nan 8.360 nan 0.000 0.401 52 D N 2.753 123.197 120.400 0.074 0.000 2.158 52 D HA -0.148 4.490 4.640 -0.004 0.000 0.197 52 D C 1.835 178.170 176.300 0.057 0.000 0.995 52 D CA 1.337 55.369 54.000 0.054 0.000 0.846 52 D CB -0.232 40.588 40.800 0.033 0.000 0.941 52 D HN 0.719 nan 8.370 nan 0.000 0.456 53 G N -0.176 108.658 108.800 0.057 0.000 2.484 53 G HA2 -0.146 3.811 3.960 -0.004 0.000 0.218 53 G HA3 -0.146 3.811 3.960 -0.004 0.000 0.218 53 G C 0.968 175.891 174.900 0.037 0.000 1.130 53 G CA 0.169 45.293 45.100 0.039 0.000 0.784 53 G HN 0.179 nan 8.290 nan 0.000 0.543 54 R N -0.272 120.271 120.500 0.071 0.000 2.517 54 R HA 0.583 4.920 4.340 -0.004 0.000 0.250 54 R C 0.737 177.080 176.300 0.073 0.000 1.213 54 R CA 0.095 56.216 56.100 0.034 0.000 1.146 54 R CB 0.296 30.564 30.300 -0.055 0.000 1.279 54 R HN 0.182 nan 8.270 nan 0.000 0.597 55 T N -2.861 111.715 114.554 0.036 0.000 2.905 55 T HA 0.357 4.705 4.350 -0.004 0.000 0.283 55 T C 1.203 175.969 174.700 0.110 0.000 1.031 55 T CA -0.915 61.216 62.100 0.051 0.000 1.002 55 T CB 0.654 69.525 68.868 0.004 0.000 1.200 55 T HN 0.311 nan 8.240 nan 0.000 0.560 56 L N 0.865 122.123 121.223 0.057 0.000 2.056 56 L HA -0.067 4.271 4.340 -0.004 0.000 0.207 56 L C 3.123 180.016 176.870 0.037 0.000 1.078 56 L CA 1.729 56.592 54.840 0.038 0.000 0.749 56 L CB -0.688 41.346 42.059 -0.041 0.000 0.901 56 L HN 0.939 nan 8.230 nan 0.000 0.433 57 S N -1.455 114.249 115.700 0.005 0.000 2.447 57 S HA -0.171 4.296 4.470 -0.004 0.000 0.233 57 S C 1.513 176.101 174.600 -0.021 0.000 1.006 57 S CA 1.019 59.215 58.200 -0.006 0.000 0.957 57 S CB -0.371 62.820 63.200 -0.015 0.000 0.773 57 S HN 0.368 nan 8.310 nan 0.000 0.507 58 D N 0.743 121.106 120.400 -0.062 0.000 2.178 58 D HA -0.046 4.592 4.640 -0.004 0.000 0.201 58 D C 0.878 177.036 176.300 -0.236 0.000 0.980 58 D CA 1.115 55.002 54.000 -0.189 0.000 0.842 58 D CB -0.240 40.363 40.800 -0.328 0.000 0.948 58 D HN 0.583 nan 8.370 nan 0.000 0.472 59 Y N 0.179 120.476 120.300 -0.004 0.000 2.457 59 Y HA 0.138 4.686 4.550 -0.004 0.000 0.263 59 Y C 0.744 176.669 175.900 0.041 0.000 1.164 59 Y CA -0.167 57.952 58.100 0.030 0.000 1.274 59 Y CB -0.347 38.115 38.460 0.002 0.000 1.097 59 Y HN -0.052 nan 8.280 nan 0.000 0.523 60 N N 0.811 119.580 118.700 0.115 0.000 2.735 60 N HA -0.232 4.505 4.740 -0.004 0.000 0.248 60 N C -0.783 174.756 175.510 0.049 0.000 1.083 60 N CA -0.155 52.945 53.050 0.083 0.000 0.703 60 N CB -0.922 37.632 38.487 0.112 0.000 1.005 60 N HN 0.258 nan 8.380 nan 0.000 0.550 61 I N 2.151 122.670 120.570 -0.085 0.000 2.406 61 I HA 0.003 4.170 4.170 -0.004 0.000 0.293 61 I C 0.963 176.993 176.117 -0.146 0.000 1.101 61 I CA 0.185 61.285 61.300 -0.333 0.000 1.334 61 I CB 0.574 38.235 38.000 -0.565 0.000 1.421 61 I HN 0.196 nan 8.210 nan 0.000 0.513 62 Q N 5.772 125.540 119.800 -0.054 0.000 2.171 62 Q HA 0.460 4.797 4.340 -0.004 0.000 0.217 62 Q C -0.143 175.846 176.000 -0.019 0.000 0.995 62 Q CA -1.000 54.794 55.803 -0.014 0.000 0.979 62 Q CB 0.811 29.569 28.738 0.033 0.000 1.152 62 Q HN 0.495 nan 8.270 nan 0.000 0.525 63 R N 0.977 121.473 120.500 -0.007 0.000 2.638 63 R HA -0.093 4.244 4.340 -0.004 0.000 0.268 63 R C -0.014 176.309 176.300 0.039 0.000 1.006 63 R CA 0.353 56.448 56.100 -0.008 0.000 1.088 63 R CB 0.007 30.307 30.300 -0.001 0.000 0.950 63 R HN 0.757 nan 8.270 nan 0.000 0.419 64 E N -0.450 119.777 120.200 0.045 0.000 4.028 64 E HA -0.192 4.155 4.350 -0.004 0.000 0.343 64 E C -0.785 175.978 176.600 0.273 0.000 0.700 64 E CA 1.290 57.814 56.400 0.206 0.000 1.288 64 E CB -0.866 28.956 29.700 0.203 0.000 1.677 64 E HN 0.625 nan 8.360 nan 0.000 0.424 65 S N -0.035 115.753 115.700 0.147 0.000 2.584 65 S HA 0.341 4.809 4.470 -0.004 0.000 0.270 65 S C 0.160 174.903 174.600 0.238 0.000 1.346 65 S CA 0.438 58.751 58.200 0.189 0.000 1.018 65 S CB 1.237 64.462 63.200 0.040 0.000 0.899 65 S HN 0.214 nan 8.310 nan 0.000 0.542 66 T N 2.866 117.581 114.554 0.268 0.000 2.792 66 T HA 0.509 4.857 4.350 -0.004 0.000 0.280 66 T C -0.886 173.872 174.700 0.097 0.000 0.990 66 T CA -0.501 61.700 62.100 0.168 0.000 0.960 66 T CB 0.650 69.569 68.868 0.085 0.000 0.939 66 T HN 0.154 nan 8.240 nan 0.000 0.439 67 L N 3.216 124.418 121.223 -0.035 0.000 2.331 67 L HA 0.514 4.852 4.340 -0.004 0.000 0.275 67 L C -0.276 176.444 176.870 -0.251 0.000 1.022 67 L CA -0.565 54.259 54.840 -0.026 0.000 0.812 67 L CB 1.136 43.182 42.059 -0.022 0.000 1.257 67 L HN 0.665 nan 8.230 nan 0.000 0.435 68 H N 2.089 121.207 119.070 0.080 0.000 2.481 68 H HA 0.602 5.154 4.556 -0.006 0.000 0.333 68 H C -0.879 174.467 175.328 0.030 0.000 1.066 68 H CA -0.555 55.523 56.048 0.049 0.000 1.209 68 H CB 1.664 31.448 29.762 0.037 0.000 1.445 68 H HN 0.361 nan 8.280 nan 0.000 0.488 69 L N 5.078 126.359 121.223 0.098 0.000 2.307 69 L HA 0.653 4.990 4.340 -0.004 0.000 0.284 69 L C -0.978 175.928 176.870 0.059 0.000 1.023 69 L CA -0.692 54.184 54.840 0.060 0.000 0.810 69 L CB 1.009 43.086 42.059 0.030 0.000 1.231 69 L HN 0.540 nan 8.230 nan 0.000 0.423 70 V N 2.891 122.832 119.914 0.044 0.000 2.971 70 V HA 0.599 4.716 4.120 -0.004 0.000 0.309 70 V C -0.528 175.580 176.094 0.023 0.000 1.130 70 V CA -0.953 61.367 62.300 0.033 0.000 0.964 70 V CB 1.513 33.355 31.823 0.031 0.000 1.029 70 V HN 0.747 nan 8.190 nan 0.000 0.427 71 L N 2.568 123.802 121.223 0.018 0.000 2.358 71 L HA 0.838 5.175 4.340 -0.004 0.000 0.268 71 L C 0.213 177.090 176.870 0.012 0.000 1.032 71 L CA -0.863 53.985 54.840 0.014 0.000 0.805 71 L CB 1.809 43.875 42.059 0.012 0.000 1.253 71 L HN 0.953 nan 8.230 nan 0.000 0.452 72 R N 0.208 120.714 120.500 0.010 0.000 2.836 72 R HA 0.518 4.855 4.340 -0.004 0.000 0.269 72 R C 0.181 176.486 176.300 0.008 0.000 1.010 72 R CA -0.980 55.125 56.100 0.009 0.000 0.930 72 R CB 1.310 31.615 30.300 0.009 0.000 1.218 72 R HN 0.398 nan 8.270 nan 0.000 0.473 73 L N -0.430 120.797 121.223 0.007 0.000 2.044 73 L HA 0.016 4.354 4.340 -0.004 0.000 0.205 73 L C 0.286 177.160 176.870 0.006 0.000 1.075 73 L CA 1.285 56.129 54.840 0.006 0.000 0.747 73 L CB -0.330 41.733 42.059 0.005 0.000 0.903 73 L HN 0.739 nan 8.230 nan 0.000 0.435 74 R N -1.832 118.671 120.500 0.006 0.000 2.712 74 R HA 0.486 4.824 4.340 -0.004 0.000 0.272 74 R C -0.644 175.661 176.300 0.007 0.000 1.032 74 R CA -0.360 55.744 56.100 0.006 0.000 0.874 74 R CB 0.155 30.459 30.300 0.006 0.000 1.256 74 R HN -0.093 nan 8.270 nan 0.000 0.468 75 G N 0.023 108.828 108.800 0.008 0.000 2.339 75 G HA2 0.539 4.496 3.960 -0.004 0.000 0.287 75 G HA3 0.539 4.496 3.960 -0.004 0.000 0.287 75 G C 0.286 175.191 174.900 0.008 0.000 1.163 75 G CA -0.005 45.101 45.100 0.009 0.000 0.872 75 G HN 1.197 nan 8.290 nan 0.000 0.464 76 G N 0.000 108.805 108.800 0.009 0.000 5.446 76 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 76 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 76 G CA 0.000 45.105 45.100 0.008 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925