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 1p3q_1_U DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLR 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 0.000 176.221 176.300 -0.132 0.000 0.000 1 M CA 0.000 55.247 55.300 -0.089 0.000 0.000 1 M CB 0.000 32.547 32.600 -0.089 0.000 0.000 2 Q N 2.700 122.393 119.800 -0.177 0.000 2.235 2 Q HA 0.732 5.072 4.340 0.000 0.000 0.250 2 Q C -0.661 175.059 176.000 -0.466 0.000 0.909 2 Q CA -0.869 54.762 55.803 -0.287 0.000 0.910 2 Q CB 2.156 30.716 28.738 -0.298 0.000 1.223 2 Q HN 0.598 nan 8.270 nan 0.000 0.432 3 I N -1.418 118.849 120.570 -0.505 0.000 3.042 3 I HA 0.580 4.750 4.170 0.000 0.000 0.310 3 I C -1.158 174.584 176.117 -0.624 0.000 1.117 3 I CA -1.256 59.704 61.300 -0.567 0.000 1.003 3 I CB 1.158 38.985 38.000 -0.287 0.000 1.228 3 I HN 0.478 nan 8.210 nan 0.000 0.443 4 F N 1.659 121.581 119.950 -0.046 0.000 2.508 4 F HA 0.692 5.219 4.527 -0.000 0.000 0.325 4 F C -0.067 175.686 175.800 -0.079 0.000 1.090 4 F CA -1.154 56.816 58.000 -0.050 0.000 0.945 4 F CB 2.260 41.236 39.000 -0.039 0.000 1.156 4 F HN 0.115 nan 8.300 nan 0.000 0.463 5 V N 3.260 123.240 119.914 0.109 0.000 2.376 5 V HA 0.345 4.465 4.120 0.000 0.000 0.287 5 V C -0.387 175.712 176.094 0.009 0.000 1.015 5 V CA -1.055 61.252 62.300 0.011 0.000 0.834 5 V CB 1.440 33.265 31.823 0.003 0.000 1.001 5 V HN 0.666 nan 8.190 nan 0.000 0.428 6 K N 2.711 123.076 120.400 -0.057 0.000 2.159 6 K HA 0.590 4.910 4.320 0.000 0.000 0.266 6 K C 0.421 177.054 176.600 0.055 0.000 0.975 6 K CA -0.501 55.782 56.287 -0.006 0.000 0.865 6 K CB 2.133 34.623 32.500 -0.017 0.000 1.087 6 K HN 0.833 nan 8.250 nan 0.000 0.446 7 T N -0.923 113.667 114.554 0.060 0.000 2.788 7 T HA 0.184 4.534 4.350 0.000 0.000 0.280 7 T C 1.557 176.313 174.700 0.092 0.000 0.984 7 T CA -0.640 61.501 62.100 0.068 0.000 0.972 7 T CB 0.422 69.315 68.868 0.041 0.000 1.039 7 T HN 0.465 nan 8.240 nan 0.000 0.530 8 L N 0.693 121.958 121.223 0.070 0.000 2.191 8 L HA -0.024 4.316 4.340 0.000 0.000 0.212 8 L C 2.953 179.846 176.870 0.038 0.000 1.103 8 L CA 1.626 56.498 54.840 0.054 0.000 0.769 8 L CB -0.882 41.194 42.059 0.029 0.000 0.908 8 L HN 1.004 nan 8.230 nan 0.000 0.438 9 T N -4.116 110.458 114.554 0.032 0.000 3.129 9 T HA 0.242 4.592 4.350 0.000 0.000 0.251 9 T C 1.384 176.097 174.700 0.021 0.000 1.117 9 T CA 0.553 62.665 62.100 0.021 0.000 1.034 9 T CB 0.644 69.521 68.868 0.015 0.000 0.968 9 T HN 0.476 nan 8.240 nan 0.000 0.526 10 G N 0.935 109.755 108.800 0.033 0.000 2.195 10 G HA2 -0.212 3.748 3.960 0.000 0.000 0.224 10 G HA3 -0.212 3.748 3.960 0.000 0.000 0.224 10 G C -0.007 174.900 174.900 0.012 0.000 0.990 10 G CA -0.063 45.052 45.100 0.025 0.000 0.639 10 G HN 0.795 nan 8.290 nan 0.000 0.514 11 K N 2.135 122.543 120.400 0.014 0.000 2.412 11 K HA 0.561 4.881 4.320 0.000 0.000 0.281 11 K C 0.120 176.725 176.600 0.009 0.000 1.027 11 K CA 0.484 56.776 56.287 0.008 0.000 0.989 11 K CB 0.366 32.873 32.500 0.011 0.000 0.935 11 K HN 0.099 nan 8.250 nan 0.000 0.475 12 T N 5.502 120.056 114.554 -0.000 0.000 2.794 12 T HA 0.481 4.831 4.350 0.000 0.000 0.280 12 T C -0.025 174.700 174.700 0.041 0.000 0.987 12 T CA -0.572 61.535 62.100 0.011 0.000 0.993 12 T CB 0.451 69.295 68.868 -0.041 0.000 0.939 12 T HN 0.454 nan 8.240 nan 0.000 0.449 13 I N 2.883 123.493 120.570 0.066 0.000 2.330 13 I HA 0.269 4.439 4.170 0.000 0.000 0.289 13 I C 0.345 176.534 176.117 0.119 0.000 1.001 13 I CA -0.607 60.734 61.300 0.068 0.000 1.193 13 I CB 1.487 39.511 38.000 0.040 0.000 1.345 13 I HN 0.504 nan 8.210 nan 0.000 0.461 14 T N 7.527 122.160 114.554 0.131 0.000 2.806 14 T HA 0.615 4.965 4.350 0.000 0.000 0.290 14 T C -0.149 174.571 174.700 0.033 0.000 0.966 14 T CA -0.309 61.883 62.100 0.154 0.000 1.060 14 T CB 0.794 69.784 68.868 0.203 0.000 0.927 14 T HN 0.283 nan 8.240 nan 0.000 0.485 15 L N 2.296 123.495 121.223 -0.040 0.000 2.370 15 L HA 0.606 4.946 4.340 0.000 0.000 0.266 15 L C -0.176 176.639 176.870 -0.092 0.000 1.002 15 L CA -1.176 53.630 54.840 -0.056 0.000 0.818 15 L CB 2.165 44.189 42.059 -0.058 0.000 1.325 15 L HN 0.452 nan 8.230 nan 0.000 0.418 16 E N 2.079 122.240 120.200 -0.065 0.000 2.115 16 E HA 0.539 4.889 4.350 0.000 0.000 0.282 16 E C -1.017 175.543 176.600 -0.066 0.000 0.987 16 E CA -0.448 55.910 56.400 -0.069 0.000 0.797 16 E CB 1.324 30.997 29.700 -0.045 0.000 1.086 16 E HN 0.394 nan 8.360 nan 0.000 0.397 17 V N 0.826 120.693 119.914 -0.079 0.000 3.165 17 V HA 0.731 4.851 4.120 0.000 0.000 0.309 17 V C -0.970 175.085 176.094 -0.066 0.000 1.267 17 V CA -0.945 61.314 62.300 -0.070 0.000 1.067 17 V CB 2.203 33.976 31.823 -0.083 0.000 1.082 17 V HN 0.515 nan 8.190 nan 0.000 0.451 18 E N 0.482 120.649 120.200 -0.056 0.000 2.312 18 E HA 0.498 4.848 4.350 0.000 0.000 0.267 18 E C -2.415 174.155 176.600 -0.051 0.000 0.894 18 E CA -2.198 54.172 56.400 -0.049 0.000 0.773 18 E CB 1.962 31.640 29.700 -0.037 0.000 1.241 18 E HN 0.444 nan 8.360 nan 0.000 0.432 19 P HA -0.162 nan 4.420 nan 0.000 0.217 19 P C 1.161 178.438 177.300 -0.039 0.000 1.148 19 P CA 1.574 64.646 63.100 -0.048 0.000 0.828 19 P CB 0.278 31.954 31.700 -0.041 0.000 0.783 20 S N -2.638 113.042 115.700 -0.033 0.000 2.561 20 S HA -0.015 4.455 4.470 0.000 0.000 0.225 20 S C 0.714 175.300 174.600 -0.023 0.000 0.977 20 S CA 0.110 58.293 58.200 -0.028 0.000 0.926 20 S CB -0.849 62.336 63.200 -0.024 0.000 0.769 20 S HN 0.036 nan 8.310 nan 0.000 0.533 21 D N 3.461 123.846 120.400 -0.026 0.000 2.399 21 D HA 0.239 4.879 4.640 0.000 0.000 0.241 21 D C 0.676 176.970 176.300 -0.009 0.000 1.133 21 D CA 0.527 54.515 54.000 -0.020 0.000 0.890 21 D CB 1.228 42.011 40.800 -0.028 0.000 1.201 21 D HN 0.487 nan 8.370 nan 0.000 0.432 22 T N -1.084 113.469 114.554 -0.001 0.000 2.874 22 T HA 0.224 4.574 4.350 0.000 0.000 0.281 22 T C 1.731 176.444 174.700 0.022 0.000 0.994 22 T CA -0.885 61.224 62.100 0.016 0.000 1.015 22 T CB 0.833 69.710 68.868 0.014 0.000 1.028 22 T HN 0.096 nan 8.240 nan 0.000 0.523 23 I N 0.574 121.173 120.570 0.049 0.000 2.286 23 I HA -0.111 4.059 4.170 0.000 0.000 0.248 23 I C 2.544 178.671 176.117 0.016 0.000 1.115 23 I CA 1.461 62.782 61.300 0.035 0.000 1.392 23 I CB -1.438 36.598 38.000 0.061 0.000 1.065 23 I HN 0.953 nan 8.210 nan 0.000 0.418 24 E N 1.433 121.645 120.200 0.020 0.000 2.085 24 E HA -0.248 4.102 4.350 0.000 0.000 0.194 24 E C 1.889 178.491 176.600 0.003 0.000 0.994 24 E CA 1.737 58.143 56.400 0.011 0.000 0.801 24 E CB -0.099 29.608 29.700 0.013 0.000 0.743 24 E HN 0.593 nan 8.360 nan 0.000 0.453 25 N N -0.302 118.399 118.700 0.001 0.000 2.120 25 N HA -0.161 4.579 4.740 0.000 0.000 0.188 25 N C 1.931 177.434 175.510 -0.011 0.000 1.024 25 N CA 1.319 54.365 53.050 -0.006 0.000 0.852 25 N CB 0.063 38.544 38.487 -0.009 0.000 1.003 25 N HN 0.018 nan 8.380 nan 0.000 0.424 26 V N 1.586 121.492 119.914 -0.013 0.000 2.358 26 V HA -0.208 3.912 4.120 0.000 0.000 0.246 26 V C 1.994 178.079 176.094 -0.016 0.000 1.047 26 V CA 1.593 63.880 62.300 -0.022 0.000 1.035 26 V CB -0.365 31.439 31.823 -0.032 0.000 0.658 26 V HN 0.267 nan 8.190 nan 0.000 0.452 27 K N 0.272 120.666 120.400 -0.009 0.000 2.147 27 K HA -0.087 4.233 4.320 0.000 0.000 0.205 27 K C 2.253 178.851 176.600 -0.004 0.000 1.049 27 K CA 1.351 57.635 56.287 -0.005 0.000 0.936 27 K CB -0.358 32.141 32.500 -0.001 0.000 0.722 27 K HN 0.484 nan 8.250 nan 0.000 0.446 28 A N 1.719 124.537 122.820 -0.004 0.000 1.930 28 A HA -0.164 4.156 4.320 0.000 0.000 0.217 28 A C 1.806 179.387 177.584 -0.005 0.000 1.175 28 A CA 1.335 53.370 52.037 -0.004 0.000 0.627 28 A CB -0.192 18.806 19.000 -0.003 0.000 0.815 28 A HN 0.169 nan 8.150 nan 0.000 0.443 29 K N -0.387 120.008 120.400 -0.009 0.000 2.097 29 K HA -0.044 4.276 4.320 0.000 0.000 0.206 29 K C 1.699 178.295 176.600 -0.007 0.000 1.049 29 K CA 1.142 57.422 56.287 -0.011 0.000 0.933 29 K CB -0.225 32.265 32.500 -0.018 0.000 0.717 29 K HN 0.370 nan 8.250 nan 0.000 0.442 30 I N 1.607 122.173 120.570 -0.006 0.000 2.252 30 I HA -0.260 3.910 4.170 0.000 0.000 0.245 30 I C 2.628 178.746 176.117 0.001 0.000 1.102 30 I CA 1.448 62.747 61.300 -0.002 0.000 1.385 30 I CB -0.996 37.003 38.000 -0.001 0.000 1.064 30 I HN 0.344 nan 8.210 nan 0.000 0.414 31 Q N 0.911 120.711 119.800 0.000 0.000 2.096 31 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 31 Q C 1.681 177.681 176.000 0.001 0.000 0.982 31 Q CA 2.095 57.899 55.803 0.001 0.000 0.850 31 Q CB 0.053 28.791 28.738 0.001 0.000 0.901 31 Q HN 0.392 nan 8.270 nan 0.000 0.422 32 D N 0.508 120.908 120.400 -0.000 0.000 2.117 32 D HA -0.176 4.464 4.640 0.000 0.000 0.197 32 D C 1.775 178.075 176.300 0.001 0.000 0.987 32 D CA 1.947 55.946 54.000 -0.000 0.000 0.829 32 D CB -0.072 40.727 40.800 -0.002 0.000 0.961 32 D HN 0.538 nan 8.370 nan 0.000 0.460 33 K N 0.011 120.412 120.400 0.001 0.000 2.262 33 K HA 0.077 4.397 4.320 0.000 0.000 0.200 33 K C 1.323 177.926 176.600 0.005 0.000 1.049 33 K CA 0.838 57.127 56.287 0.004 0.000 0.979 33 K CB 0.345 32.848 32.500 0.005 0.000 0.773 33 K HN -0.127 nan 8.250 nan 0.000 0.474 34 E N -0.066 120.137 120.200 0.005 0.000 2.490 34 E HA 0.121 4.471 4.350 0.000 0.000 0.209 34 E C 0.806 177.410 176.600 0.006 0.000 0.971 34 E CA 0.626 57.030 56.400 0.007 0.000 0.988 34 E CB 1.281 30.986 29.700 0.008 0.000 1.029 34 E HN 0.519 nan 8.360 nan 0.000 0.496 35 G N 2.116 110.919 108.800 0.004 0.000 2.143 35 G HA2 -0.269 3.691 3.960 0.000 0.000 0.249 35 G HA3 -0.269 3.691 3.960 0.000 0.000 0.249 35 G C 0.293 175.196 174.900 0.004 0.000 0.981 35 G CA 0.218 45.320 45.100 0.004 0.000 0.665 35 G HN 0.236 nan 8.290 nan 0.000 0.528 36 I N 1.749 122.322 120.570 0.005 0.000 2.342 36 I HA 0.287 4.457 4.170 0.000 0.000 0.291 36 I C -1.944 174.176 176.117 0.005 0.000 1.010 36 I CA -2.356 58.947 61.300 0.005 0.000 1.308 36 I CB 1.380 39.385 38.000 0.007 0.000 1.400 36 I HN -0.148 nan 8.210 nan 0.000 0.488 37 P HA 0.091 nan 4.420 nan 0.000 0.268 37 P C -2.077 175.226 177.300 0.005 0.000 1.204 37 P CA -0.997 62.106 63.100 0.004 0.000 0.768 37 P CB 0.211 31.913 31.700 0.004 0.000 0.842 38 P HA -0.202 nan 4.420 nan 0.000 0.216 38 P C 0.728 178.031 177.300 0.006 0.000 1.150 38 P CA 1.542 64.644 63.100 0.005 0.000 0.843 38 P CB -0.071 31.631 31.700 0.004 0.000 0.787 39 D N -1.334 119.070 120.400 0.006 0.000 2.351 39 D HA -0.111 4.529 4.640 0.000 0.000 0.216 39 D C 1.557 177.862 176.300 0.007 0.000 0.968 39 D CA 0.899 54.903 54.000 0.007 0.000 0.899 39 D CB -0.250 40.553 40.800 0.006 0.000 0.907 39 D HN 0.236 nan 8.370 nan 0.000 0.514 40 Q N -0.040 119.764 119.800 0.007 0.000 2.319 40 Q HA 0.140 4.480 4.340 0.000 0.000 0.202 40 Q C 0.090 176.095 176.000 0.009 0.000 0.896 40 Q CA 0.156 55.964 55.803 0.007 0.000 0.942 40 Q CB 0.612 29.354 28.738 0.007 0.000 1.083 40 Q HN 0.457 nan 8.270 nan 0.000 0.510 41 Q N 0.693 120.498 119.800 0.008 0.000 2.256 41 Q HA 0.491 4.831 4.340 0.000 0.000 0.257 41 Q C -0.539 175.467 176.000 0.009 0.000 0.936 41 Q CA -0.267 55.542 55.803 0.009 0.000 0.903 41 Q CB 1.691 30.433 28.738 0.007 0.000 1.263 41 Q HN -0.063 nan 8.270 nan 0.000 0.440 42 R N 2.240 122.748 120.500 0.012 0.000 2.439 42 R HA 0.479 4.819 4.340 0.000 0.000 0.310 42 R C -0.940 175.369 176.300 0.015 0.000 0.955 42 R CA -0.512 55.595 56.100 0.011 0.000 0.853 42 R CB 1.280 31.588 30.300 0.013 0.000 1.171 42 R HN 0.429 nan 8.270 nan 0.000 0.449 43 L N 4.642 125.867 121.223 0.003 0.000 2.295 43 L HA 0.527 4.867 4.340 0.000 0.000 0.285 43 L C -0.398 176.475 176.870 0.005 0.000 1.035 43 L CA -0.874 53.968 54.840 0.005 0.000 0.806 43 L CB 1.224 43.269 42.059 -0.023 0.000 1.214 43 L HN 0.395 nan 8.230 nan 0.000 0.426 44 I N 3.279 123.890 120.570 0.069 0.000 2.509 44 I HA 0.458 4.628 4.170 0.000 0.000 0.293 44 I C -0.786 175.462 176.117 0.218 0.000 1.020 44 I CA -0.517 60.838 61.300 0.092 0.000 1.088 44 I CB 1.830 39.889 38.000 0.099 0.000 1.267 44 I HN 0.354 nan 8.210 nan 0.000 0.430 45 F N 4.237 124.165 119.950 -0.038 0.000 2.574 45 F HA 0.650 5.177 4.527 -0.000 0.000 0.313 45 F C 0.570 176.374 175.800 0.008 0.000 1.130 45 F CA -0.574 57.429 58.000 0.005 0.000 0.936 45 F CB 1.875 40.834 39.000 -0.068 0.000 1.219 45 F HN 0.719 nan 8.300 nan 0.000 0.445 46 A N 3.645 126.147 122.820 -0.530 0.000 2.640 46 A HA 0.153 4.473 4.320 0.000 0.000 0.300 46 A C 1.608 179.097 177.584 -0.158 0.000 1.499 46 A CA 1.630 53.430 52.037 -0.395 0.000 0.759 46 A CB -2.169 16.583 19.000 -0.413 0.000 1.048 46 A HN 2.724 nan 8.150 nan 0.000 0.450 47 G N -1.982 106.750 108.800 -0.115 0.000 2.168 47 G HA2 -0.295 3.665 3.960 0.000 0.000 0.263 47 G HA3 -0.295 3.665 3.960 0.000 0.000 0.263 47 G C 0.062 174.940 174.900 -0.037 0.000 0.977 47 G CA 1.253 46.309 45.100 -0.075 0.000 0.659 47 G HN 1.260 nan 8.290 nan 0.000 0.533 48 K N -0.138 120.249 120.400 -0.021 0.000 2.371 48 K HA 0.460 4.780 4.320 0.000 0.000 0.251 48 K C -0.069 176.516 176.600 -0.026 0.000 0.934 48 K CA -0.781 55.502 56.287 -0.007 0.000 0.798 48 K CB 2.050 34.562 32.500 0.021 0.000 1.204 48 K HN 0.231 nan 8.250 nan 0.000 0.427 49 Q N 2.996 122.783 119.800 -0.022 0.000 2.314 49 Q HA 0.206 4.546 4.340 0.000 0.000 0.258 49 Q C -0.893 175.048 176.000 -0.098 0.000 0.954 49 Q CA -0.306 55.473 55.803 -0.040 0.000 0.890 49 Q CB 0.605 29.336 28.738 -0.010 0.000 1.210 49 Q HN 0.457 nan 8.270 nan 0.000 0.410 50 L N 3.475 124.589 121.223 -0.181 0.000 2.350 50 L HA 0.326 4.666 4.340 0.000 0.000 0.275 50 L C 0.015 176.864 176.870 -0.035 0.000 1.099 50 L CA -0.382 54.262 54.840 -0.326 0.000 0.808 50 L CB 1.057 42.831 42.059 -0.474 0.000 1.149 50 L HN 0.655 nan 8.230 nan 0.000 0.442 51 E N 1.586 121.876 120.200 0.150 0.000 2.259 51 E HA 0.036 4.386 4.350 0.000 0.000 0.281 51 E C -0.134 176.546 176.600 0.133 0.000 1.027 51 E CA -0.687 55.800 56.400 0.145 0.000 0.838 51 E CB 1.410 31.212 29.700 0.170 0.000 1.066 51 E HN 0.498 nan 8.360 nan 0.000 0.401 52 D N 2.986 123.430 120.400 0.074 0.000 2.157 52 D HA -0.181 4.459 4.640 0.000 0.000 0.191 52 D C 1.734 178.067 176.300 0.056 0.000 1.004 52 D CA 1.640 55.673 54.000 0.054 0.000 0.854 52 D CB -0.184 40.636 40.800 0.034 0.000 0.936 52 D HN 0.719 nan 8.370 nan 0.000 0.446 53 G N -0.192 108.640 108.800 0.054 0.000 2.813 53 G HA2 -0.069 3.892 3.960 0.000 0.000 0.209 53 G HA3 -0.069 3.892 3.960 0.000 0.000 0.209 53 G C 0.812 175.731 174.900 0.031 0.000 1.150 53 G CA -0.165 44.956 45.100 0.035 0.000 0.785 53 G HN 0.147 nan 8.290 nan 0.000 0.535 54 R N 0.184 120.722 120.500 0.062 0.000 2.543 54 R HA 0.474 4.814 4.340 0.000 0.000 0.268 54 R C 0.457 176.782 176.300 0.042 0.000 1.067 54 R CA -0.118 55.990 56.100 0.014 0.000 1.142 54 R CB 0.659 30.931 30.300 -0.046 0.000 1.110 54 R HN 0.206 nan 8.270 nan 0.000 0.549 55 T N -2.013 112.524 114.554 -0.027 0.000 2.912 55 T HA 0.261 4.611 4.350 0.000 0.000 0.280 55 T C 1.519 176.245 174.700 0.044 0.000 0.989 55 T CA -0.881 61.220 62.100 0.001 0.000 0.995 55 T CB 0.732 69.580 68.868 -0.033 0.000 1.077 55 T HN 0.420 nan 8.240 nan 0.000 0.531 56 L N 0.738 121.976 121.223 0.026 0.000 2.083 56 L HA -0.071 4.269 4.340 0.000 0.000 0.209 56 L C 3.152 180.015 176.870 -0.011 0.000 1.083 56 L CA 1.451 56.297 54.840 0.010 0.000 0.752 56 L CB -0.752 41.267 42.059 -0.066 0.000 0.899 56 L HN 0.892 nan 8.230 nan 0.000 0.433 57 S N -0.183 115.496 115.700 -0.036 0.000 2.383 57 S HA -0.228 4.242 4.470 0.000 0.000 0.229 57 S C 1.633 176.195 174.600 -0.062 0.000 1.030 57 S CA 1.677 59.851 58.200 -0.043 0.000 1.002 57 S CB -0.255 62.919 63.200 -0.044 0.000 0.829 57 S HN 0.408 nan 8.310 nan 0.000 0.467 58 D N -0.144 120.180 120.400 -0.128 0.000 2.182 58 D HA -0.089 4.551 4.640 0.000 0.000 0.201 58 D C 0.840 176.952 176.300 -0.313 0.000 0.986 58 D CA 1.191 55.029 54.000 -0.269 0.000 0.847 58 D CB -0.249 40.284 40.800 -0.445 0.000 0.942 58 D HN 0.641 nan 8.370 nan 0.000 0.467 59 Y N 0.177 120.474 120.300 -0.004 0.000 2.524 59 Y HA 0.134 4.684 4.550 0.001 0.000 0.266 59 Y C 0.381 176.320 175.900 0.066 0.000 1.180 59 Y CA -0.492 57.634 58.100 0.045 0.000 1.244 59 Y CB 0.032 38.504 38.460 0.021 0.000 1.125 59 Y HN -0.162 nan 8.280 nan 0.000 0.524 60 N N 0.653 119.425 118.700 0.120 0.000 2.725 60 N HA -0.220 4.521 4.740 0.000 0.000 0.249 60 N C -0.658 174.873 175.510 0.035 0.000 1.103 60 N CA 0.790 53.906 53.050 0.110 0.000 0.707 60 N CB -1.622 36.981 38.487 0.194 0.000 1.043 60 N HN 0.402 nan 8.380 nan 0.000 0.553 61 I N 1.256 121.725 120.570 -0.168 0.000 2.352 61 I HA 0.074 4.245 4.170 0.000 0.000 0.290 61 I C 0.953 176.966 176.117 -0.174 0.000 1.036 61 I CA 0.148 61.211 61.300 -0.394 0.000 1.336 61 I CB 0.776 38.442 38.000 -0.557 0.000 1.407 61 I HN 0.038 nan 8.210 nan 0.000 0.497 62 Q N 4.468 124.201 119.800 -0.113 0.000 3.017 62 Q HA 0.381 4.721 4.340 0.000 0.000 0.299 62 Q C -0.508 175.444 176.000 -0.080 0.000 1.046 62 Q CA -1.197 54.567 55.803 -0.066 0.000 0.821 62 Q CB 1.295 30.026 28.738 -0.011 0.000 1.481 62 Q HN 0.377 nan 8.270 nan 0.000 0.494 63 K N 1.286 121.648 120.400 -0.063 0.000 2.504 63 K HA -0.165 4.155 4.320 0.000 0.000 0.278 63 K C -0.646 175.908 176.600 -0.077 0.000 1.025 63 K CA 0.916 57.154 56.287 -0.082 0.000 1.093 63 K CB 0.027 32.499 32.500 -0.046 0.000 0.873 63 K HN 0.601 nan 8.250 nan 0.000 0.483 64 E N 0.687 120.775 120.200 -0.187 0.000 3.170 64 E HA -0.216 4.134 4.350 0.000 0.000 0.284 64 E C -0.736 175.873 176.600 0.015 0.000 0.967 64 E CA 0.530 56.822 56.400 -0.180 0.000 0.919 64 E CB -1.232 28.524 29.700 0.092 0.000 1.469 64 E HN 0.581 nan 8.360 nan 0.000 0.444 65 S N 0.368 116.047 115.700 -0.035 0.000 2.585 65 S HA 0.235 4.705 4.470 0.000 0.000 0.273 65 S C 0.284 174.960 174.600 0.126 0.000 1.339 65 S CA 0.049 58.305 58.200 0.093 0.000 1.028 65 S CB 1.254 64.442 63.200 -0.021 0.000 0.906 65 S HN 0.154 nan 8.310 nan 0.000 0.528 66 T N 3.544 118.255 114.554 0.261 0.000 2.779 66 T HA 0.535 4.885 4.350 0.000 0.000 0.280 66 T C -0.666 174.102 174.700 0.114 0.000 0.987 66 T CA -0.469 61.738 62.100 0.177 0.000 0.966 66 T CB 0.606 69.561 68.868 0.145 0.000 0.933 66 T HN 0.172 nan 8.240 nan 0.000 0.442 67 L N 2.900 124.095 121.223 -0.046 0.000 2.331 67 L HA 0.546 4.886 4.340 0.000 0.000 0.268 67 L C 0.237 176.881 176.870 -0.377 0.000 1.015 67 L CA -0.738 54.078 54.840 -0.041 0.000 0.807 67 L CB 1.063 43.105 42.059 -0.028 0.000 1.293 67 L HN 0.603 nan 8.230 nan 0.000 0.451 68 H N 1.273 120.404 119.070 0.101 0.000 2.538 68 H HA 0.482 5.038 4.556 -0.000 0.000 0.353 68 H C -1.232 174.118 175.328 0.037 0.000 1.109 68 H CA -0.796 55.288 56.048 0.060 0.000 1.192 68 H CB 2.487 32.276 29.762 0.044 0.000 1.555 68 H HN 0.266 nan 8.280 nan 0.000 0.518 69 L N 3.620 124.907 121.223 0.106 0.000 2.287 69 L HA 0.339 4.679 4.340 0.000 0.000 0.287 69 L C -1.098 175.811 176.870 0.066 0.000 1.022 69 L CA -0.542 54.337 54.840 0.064 0.000 0.814 69 L CB 1.008 43.090 42.059 0.038 0.000 1.217 69 L HN 0.313 nan 8.230 nan 0.000 0.420 70 V N 6.646 126.591 119.914 0.050 0.000 2.409 70 V HA 0.416 4.536 4.120 0.000 0.000 0.291 70 V C 0.191 176.299 176.094 0.024 0.000 1.020 70 V CA -0.619 61.702 62.300 0.036 0.000 0.848 70 V CB 1.472 33.312 31.823 0.030 0.000 0.990 70 V HN 0.639 nan 8.190 nan 0.000 0.430 71 L N 4.819 126.054 121.223 0.020 0.000 2.375 71 L HA 0.522 4.862 4.340 0.000 0.000 0.271 71 L C 0.725 177.602 176.870 0.012 0.000 1.107 71 L CA -0.600 54.249 54.840 0.015 0.000 0.806 71 L CB 0.711 42.778 42.059 0.014 0.000 1.146 71 L HN 0.523 nan 8.230 nan 0.000 0.447 72 R N 3.342 123.848 120.500 0.010 0.000 2.309 72 R HA 0.177 4.517 4.340 0.000 0.000 0.331 72 R C 0.235 176.539 176.300 0.007 0.000 1.116 72 R CA -0.005 56.099 56.100 0.008 0.000 0.970 72 R CB 0.226 30.530 30.300 0.007 0.000 1.024 72 R HN 0.591 nan 8.270 nan 0.000 0.472 73 L N 1.658 122.884 121.223 0.006 0.000 2.766 73 L HA 0.236 4.576 4.340 0.000 0.000 0.242 73 L C 1.183 178.055 176.870 0.004 0.000 1.136 73 L CA -0.179 54.664 54.840 0.005 0.000 0.933 73 L CB 0.003 42.065 42.059 0.005 0.000 1.241 73 L HN 0.388 nan 8.230 nan 0.000 0.522 74 R N 0.000 120.502 120.500 0.004 0.000 0.000 74 R HA 0.000 4.340 4.340 0.000 0.000 0.000 74 R CA 0.000 56.102 56.100 0.003 0.000 0.000 74 R CB 0.000 30.302 30.300 0.003 0.000 0.000 74 R HN 0.000 nan 8.270 nan 0.000 0.000