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 2wwa_1_N DATA FIRST_RESID 1 DATA SEQUENCE MAGVKAYELR TKSKEQLASQ LVDLKKELAE LKVQKLSRPS LPKIKTVRKS DATA SEQUENCE IACVLTVINE QQREAVRQL 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 0.000 176.309 176.300 0.014 0.000 0.000 1 M CA 0.000 55.310 55.300 0.017 0.000 0.000 1 M CB 0.000 32.610 32.600 0.016 0.000 0.000 2 A N 2.119 124.949 122.820 0.017 0.000 2.260 2 A HA 0.617 4.937 4.320 -0.000 0.000 0.308 2 A C 0.639 178.233 177.584 0.017 0.000 1.254 2 A CA 0.621 52.666 52.037 0.014 0.000 0.874 2 A CB -0.381 18.627 19.000 0.014 0.000 1.153 2 A HN 1.519 nan 8.150 nan 0.000 0.527 3 G N 0.486 109.292 108.800 0.011 0.000 2.829 3 G HA2 0.276 4.236 3.960 -0.000 0.000 0.628 3 G HA3 0.276 4.236 3.960 -0.000 0.000 0.628 3 G C -0.084 174.820 174.900 0.007 0.000 1.412 3 G CA -0.061 45.044 45.100 0.008 0.000 0.864 3 G HN 2.356 nan 8.290 nan 0.000 0.544 4 V N -0.742 119.171 119.914 -0.002 0.000 3.730 4 V HA 0.116 4.236 4.120 -0.000 0.000 0.415 4 V C 0.269 176.350 176.094 -0.021 0.000 0.656 4 V CA 1.612 63.905 62.300 -0.011 0.000 1.836 4 V CB -1.409 30.409 31.823 -0.009 0.000 2.281 4 V HN 3.016 nan 8.190 nan 0.000 0.487 5 K N 0.874 121.250 120.400 -0.040 0.000 5.248 5 K HA 0.059 4.379 4.320 -0.000 0.000 0.573 5 K C 0.186 176.722 176.600 -0.107 0.000 2.577 5 K CA 1.135 57.370 56.287 -0.086 0.000 2.028 5 K CB -0.940 31.505 32.500 -0.092 0.000 2.551 5 K HN 1.942 nan 8.250 nan 0.000 0.155 6 A N 2.262 124.913 122.820 -0.282 0.000 2.508 6 A HA 0.359 4.679 4.320 -0.000 0.000 0.250 6 A C 0.524 177.767 177.584 -0.568 0.000 1.208 6 A CA 0.105 51.880 52.037 -0.436 0.000 0.960 6 A CB -0.002 18.652 19.000 -0.576 0.000 1.099 6 A HN 0.633 nan 8.150 nan 0.000 0.542 7 Y N -1.421 118.879 120.300 -0.000 0.000 2.444 7 Y HA 0.158 4.708 4.550 -0.000 0.000 0.252 7 Y C 2.115 178.015 175.900 -0.000 0.000 1.091 7 Y CA 0.617 58.717 58.100 -0.000 0.000 1.276 7 Y CB 0.574 39.034 38.460 -0.000 0.000 1.170 7 Y HN 0.368 nan 8.280 nan 0.000 0.517 8 E N 0.861 121.119 120.200 0.097 0.000 2.076 8 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 8 E C 1.997 178.611 176.600 0.022 0.000 0.979 8 E CA 0.966 57.400 56.400 0.056 0.000 0.807 8 E CB -0.251 29.472 29.700 0.038 0.000 0.761 8 E HN 0.216 nan 8.360 nan 0.000 0.454 9 L N 0.550 121.766 121.223 -0.011 0.000 2.044 9 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 9 L C 2.394 179.253 176.870 -0.018 0.000 1.075 9 L CA 1.586 56.412 54.840 -0.023 0.000 0.747 9 L CB -0.797 41.232 42.059 -0.050 0.000 0.903 9 L HN 0.137 nan 8.230 nan 0.000 0.435 10 R N -0.748 119.737 120.500 -0.026 0.000 2.075 10 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 10 R C 2.103 178.407 176.300 0.007 0.000 1.126 10 R CA 2.017 58.107 56.100 -0.017 0.000 0.963 10 R CB -0.748 29.539 30.300 -0.022 0.000 0.858 10 R HN 0.245 nan 8.270 nan 0.000 0.435 11 T N -0.563 114.005 114.554 0.024 0.000 3.086 11 T HA 0.157 4.507 4.350 -0.000 0.000 0.250 11 T C 0.134 174.846 174.700 0.019 0.000 1.074 11 T CA -0.293 61.823 62.100 0.027 0.000 0.988 11 T CB -0.101 68.793 68.868 0.043 0.000 0.988 11 T HN 0.100 nan 8.240 nan 0.000 0.530 12 K N 1.642 122.050 120.400 0.014 0.000 2.401 12 K HA 0.175 4.495 4.320 -0.000 0.000 0.278 12 K C -0.607 175.997 176.600 0.007 0.000 1.018 12 K CA 0.022 56.316 56.287 0.010 0.000 0.981 12 K CB 0.391 32.895 32.500 0.007 0.000 0.933 12 K HN 0.067 nan 8.250 nan 0.000 0.477 13 S N 3.457 119.161 115.700 0.007 0.000 2.594 13 S HA 0.320 4.790 4.470 -0.000 0.000 0.322 13 S C -0.417 174.185 174.600 0.004 0.000 1.085 13 S CA -0.518 57.685 58.200 0.005 0.000 1.116 13 S CB 0.087 63.291 63.200 0.006 0.000 0.979 13 S HN 0.888 nan 8.310 nan 0.000 0.465 14 K N 2.482 122.883 120.400 0.002 0.000 1.150 14 K HA -0.008 4.312 4.320 -0.000 0.000 0.071 14 K C 0.573 177.173 176.600 0.000 0.000 2.400 14 K CA -0.038 56.249 56.287 0.001 0.000 0.997 14 K CB -0.829 31.672 32.500 0.001 0.000 2.670 14 K HN 0.371 nan 8.250 nan 0.000 0.330 15 E N 2.297 122.498 120.200 0.001 0.000 2.107 15 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 15 E C 1.889 178.490 176.600 0.000 0.000 0.982 15 E CA 1.820 58.220 56.400 0.000 0.000 0.809 15 E CB -0.019 29.681 29.700 0.001 0.000 0.756 15 E HN 0.382 nan 8.360 nan 0.000 0.459 16 Q N 0.106 119.906 119.800 0.001 0.000 2.084 16 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 16 Q C 2.149 178.149 176.000 0.000 0.000 0.978 16 Q CA 0.861 56.665 55.803 0.001 0.000 0.844 16 Q CB -0.170 28.569 28.738 0.002 0.000 0.898 16 Q HN 0.257 nan 8.270 nan 0.000 0.426 17 L N 0.512 121.735 121.223 -0.001 0.000 2.056 17 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 17 L C 2.164 179.032 176.870 -0.003 0.000 1.078 17 L CA 1.746 56.585 54.840 -0.002 0.000 0.749 17 L CB -0.885 41.172 42.059 -0.003 0.000 0.901 17 L HN 0.186 nan 8.230 nan 0.000 0.433 18 A N -1.041 121.777 122.820 -0.003 0.000 1.902 18 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 18 A C 2.520 180.102 177.584 -0.003 0.000 1.181 18 A CA 1.865 53.900 52.037 -0.003 0.000 0.623 18 A CB -0.763 18.235 19.000 -0.002 0.000 0.818 18 A HN 0.515 nan 8.150 nan 0.000 0.443 19 S N -1.173 114.526 115.700 -0.002 0.000 2.368 19 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 19 S C 2.208 176.807 174.600 -0.002 0.000 1.029 19 S CA 1.436 59.635 58.200 -0.001 0.000 0.988 19 S CB -0.338 62.861 63.200 -0.001 0.000 0.838 19 S HN 0.580 nan 8.310 nan 0.000 0.462 20 Q N 0.298 120.097 119.800 -0.002 0.000 2.079 20 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 20 Q C 2.222 178.220 176.000 -0.004 0.000 0.974 20 Q CA 0.969 56.770 55.803 -0.002 0.000 0.840 20 Q CB -0.662 28.074 28.738 -0.002 0.000 0.898 20 Q HN 0.487 nan 8.270 nan 0.000 0.430 21 L N 0.075 121.295 121.223 -0.005 0.000 2.083 21 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 21 L C 2.170 179.037 176.870 -0.005 0.000 1.083 21 L CA 1.233 56.069 54.840 -0.006 0.000 0.752 21 L CB -0.492 41.563 42.059 -0.007 0.000 0.899 21 L HN 0.017 nan 8.230 nan 0.000 0.433 22 V N -1.074 118.838 119.914 -0.004 0.000 3.306 22 V HA -0.120 4.000 4.120 -0.000 0.000 0.264 22 V C 1.068 177.160 176.094 -0.003 0.000 1.149 22 V CA 1.537 63.835 62.300 -0.003 0.000 1.143 22 V CB -0.381 31.440 31.823 -0.003 0.000 0.767 22 V HN 0.497 nan 8.190 nan 0.000 0.476 23 D N -0.789 119.609 120.400 -0.003 0.000 2.349 23 D HA 0.187 4.827 4.640 -0.000 0.000 0.214 23 D C 1.457 177.755 176.300 -0.003 0.000 1.063 23 D CA 0.284 54.283 54.000 -0.002 0.000 0.847 23 D CB 0.343 41.142 40.800 -0.002 0.000 0.933 23 D HN 0.395 nan 8.370 nan 0.000 0.513 24 L N -0.144 121.077 121.223 -0.004 0.000 2.640 24 L HA 0.234 4.574 4.340 -0.000 0.000 0.230 24 L C 1.877 178.745 176.870 -0.004 0.000 1.123 24 L CA 0.278 55.116 54.840 -0.004 0.000 0.900 24 L CB 0.321 42.377 42.059 -0.005 0.000 1.146 24 L HN -0.127 nan 8.230 nan 0.000 0.484 25 K N 0.209 120.607 120.400 -0.004 0.000 2.353 25 K HA 0.079 4.399 4.320 -0.000 0.000 0.195 25 K C 1.406 178.004 176.600 -0.003 0.000 1.031 25 K CA 0.170 56.454 56.287 -0.004 0.000 1.079 25 K CB 0.507 33.005 32.500 -0.004 0.000 0.857 25 K HN 0.107 nan 8.250 nan 0.000 0.535 26 K N 0.097 120.496 120.400 -0.003 0.000 2.353 26 K HA 0.070 4.390 4.320 -0.000 0.000 0.195 26 K C 1.004 177.602 176.600 -0.002 0.000 1.031 26 K CA 0.167 56.453 56.287 -0.002 0.000 1.079 26 K CB 0.581 33.080 32.500 -0.002 0.000 0.857 26 K HN 0.143 nan 8.250 nan 0.000 0.535 27 E N 0.373 120.572 120.200 -0.002 0.000 2.112 27 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 27 E C 0.934 177.533 176.600 -0.002 0.000 0.979 27 E CA 0.842 57.241 56.400 -0.002 0.000 0.814 27 E CB 0.227 29.925 29.700 -0.003 0.000 0.762 27 E HN 0.061 nan 8.360 nan 0.000 0.460 28 L N -0.551 120.670 121.223 -0.003 0.000 2.607 28 L HA 0.172 4.512 4.340 -0.000 0.000 0.228 28 L C 1.513 178.381 176.870 -0.003 0.000 1.123 28 L CA 0.381 55.219 54.840 -0.003 0.000 0.890 28 L CB 0.568 42.625 42.059 -0.004 0.000 1.103 28 L HN -0.005 nan 8.230 nan 0.000 0.468 29 A N -1.640 121.179 122.820 -0.002 0.000 2.390 29 A HA 0.114 4.434 4.320 -0.000 0.000 0.232 29 A C 1.986 179.569 177.584 -0.002 0.000 1.233 29 A CA 0.083 52.119 52.037 -0.002 0.000 0.907 29 A CB -0.000 18.998 19.000 -0.002 0.000 0.967 29 A HN 0.208 nan 8.150 nan 0.000 0.512 30 E N -0.632 119.567 120.200 -0.002 0.000 2.400 30 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 30 E C 0.242 176.841 176.600 -0.002 0.000 1.012 30 E CA 0.517 56.916 56.400 -0.002 0.000 0.875 30 E CB 0.236 29.935 29.700 -0.001 0.000 0.859 30 E HN 0.383 nan 8.360 nan 0.000 0.498 31 L N 0.927 122.149 121.223 -0.002 0.000 3.202 31 L HA 0.365 4.705 4.340 -0.000 0.000 0.278 31 L C -0.917 175.952 176.870 -0.002 0.000 1.268 31 L CA 0.111 54.950 54.840 -0.002 0.000 1.034 31 L CB 0.225 42.283 42.059 -0.002 0.000 1.407 31 L HN -0.214 nan 8.230 nan 0.000 0.581 32 K N -0.324 120.075 120.400 -0.002 0.000 2.513 32 K HA 0.727 5.047 4.320 -0.000 0.000 0.251 32 K C -1.430 175.169 176.600 -0.002 0.000 0.939 32 K CA -0.596 55.690 56.287 -0.002 0.000 0.793 32 K CB 2.974 35.473 32.500 -0.002 0.000 1.241 32 K HN -0.083 nan 8.250 nan 0.000 0.431 33 V N -0.268 119.645 119.914 -0.002 0.000 3.078 33 V HA 0.633 4.753 4.120 -0.000 0.000 0.311 33 V C -1.532 174.561 176.094 -0.001 0.000 1.138 33 V CA -0.788 61.512 62.300 -0.001 0.000 1.007 33 V CB 2.033 33.855 31.823 -0.002 0.000 1.045 33 V HN 0.780 nan 8.190 nan 0.000 0.432 34 Q N 2.300 122.100 119.800 -0.001 0.000 2.321 34 Q HA 0.534 4.874 4.340 -0.000 0.000 0.270 34 Q C -0.486 175.514 176.000 -0.001 0.000 1.032 34 Q CA -0.597 55.206 55.803 -0.001 0.000 0.784 34 Q CB 1.794 30.532 28.738 -0.001 0.000 1.264 34 Q HN 0.896 nan 8.270 nan 0.000 0.448 35 K N 2.293 122.692 120.400 -0.001 0.000 3.446 35 K HA -0.134 4.186 4.320 -0.000 0.000 0.312 35 K C -0.461 176.138 176.600 -0.001 0.000 1.329 35 K CA 0.972 57.258 56.287 -0.001 0.000 0.935 35 K CB -1.631 30.868 32.500 -0.001 0.000 1.281 35 K HN 0.810 nan 8.250 nan 0.000 0.457 36 L N 0.033 121.256 121.223 -0.001 0.000 2.367 36 L HA 0.110 4.450 4.340 -0.000 0.000 0.263 36 L C 0.453 177.322 176.870 -0.001 0.000 1.533 36 L CA 0.447 55.286 54.840 -0.001 0.000 0.761 36 L CB 1.010 43.068 42.059 -0.002 0.000 0.943 36 L HN 0.283 nan 8.230 nan 0.000 0.526 37 S N -0.896 114.804 115.700 -0.001 0.000 1.907 37 S HA -0.103 4.367 4.470 -0.000 0.000 0.234 37 S C 0.198 174.797 174.600 -0.001 0.000 0.686 37 S CA -0.464 57.736 58.200 -0.001 0.000 0.988 37 S CB -0.395 62.804 63.200 -0.001 0.000 0.890 37 S HN 0.489 nan 8.310 nan 0.000 0.523 38 R N 3.213 123.712 120.500 -0.001 0.000 2.404 38 R HA 0.761 5.101 4.340 -0.000 0.000 0.291 38 R C -2.028 174.271 176.300 -0.001 0.000 1.025 38 R CA -1.293 54.807 56.100 -0.001 0.000 0.991 38 R CB 0.277 30.577 30.300 -0.001 0.000 1.053 38 R HN 0.265 nan 8.270 nan 0.000 0.479 39 P HA 0.008 nan 4.420 nan 0.000 0.203 39 P C 0.986 178.285 177.300 -0.001 0.000 1.089 39 P CA 0.081 63.180 63.100 -0.001 0.000 0.726 39 P CB -0.177 31.522 31.700 -0.002 0.000 0.805 40 S N -1.043 114.656 115.700 -0.002 0.000 2.368 40 S HA -0.013 4.457 4.470 -0.000 0.000 0.225 40 S C 1.285 175.883 174.600 -0.002 0.000 1.030 40 S CA 0.545 58.743 58.200 -0.002 0.000 0.999 40 S CB -0.710 62.489 63.200 -0.002 0.000 0.844 40 S HN 0.016 nan 8.310 nan 0.000 0.459 41 L N 1.346 122.567 121.223 -0.002 0.000 2.475 41 L HA 0.292 4.632 4.340 -0.000 0.000 0.253 41 L C -1.522 175.346 176.870 -0.003 0.000 1.198 41 L CA -1.305 53.533 54.840 -0.002 0.000 0.814 41 L CB -0.408 41.649 42.059 -0.002 0.000 1.134 41 L HN 0.034 nan 8.230 nan 0.000 0.478 42 P HA -0.089 nan 4.420 nan 0.000 0.226 42 P C 1.323 178.620 177.300 -0.004 0.000 1.153 42 P CA 0.957 64.055 63.100 -0.003 0.000 0.777 42 P CB 0.236 31.934 31.700 -0.003 0.000 0.794 43 K N 0.217 120.615 120.400 -0.004 0.000 2.025 43 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 43 K C 1.893 178.490 176.600 -0.005 0.000 1.049 43 K CA 1.232 57.517 56.287 -0.004 0.000 0.933 43 K CB -0.457 32.041 32.500 -0.003 0.000 0.714 43 K HN 0.051 nan 8.250 nan 0.000 0.438 44 I N 1.102 121.670 120.570 -0.004 0.000 2.252 44 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 44 I C 2.587 178.701 176.117 -0.006 0.000 1.102 44 I CA 1.124 62.422 61.300 -0.005 0.000 1.385 44 I CB -0.230 37.768 38.000 -0.004 0.000 1.064 44 I HN 0.235 nan 8.210 nan 0.000 0.414 45 K N 0.705 121.101 120.400 -0.006 0.000 2.057 45 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 45 K C 2.072 178.668 176.600 -0.008 0.000 1.049 45 K CA 1.840 58.123 56.287 -0.006 0.000 0.931 45 K CB -0.033 32.464 32.500 -0.006 0.000 0.714 45 K HN 0.193 nan 8.250 nan 0.000 0.440 46 T N 0.410 114.959 114.554 -0.009 0.000 2.777 46 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 46 T C 1.755 176.447 174.700 -0.013 0.000 1.040 46 T CA 1.333 63.425 62.100 -0.012 0.000 1.141 46 T CB 0.013 68.874 68.868 -0.012 0.000 0.868 46 T HN 0.004 nan 8.240 nan 0.000 0.444 47 V N 1.414 121.322 119.914 -0.010 0.000 2.719 47 V HA -0.001 4.119 4.120 -0.000 0.000 0.252 47 V C 2.516 178.605 176.094 -0.010 0.000 1.065 47 V CA 1.069 63.362 62.300 -0.010 0.000 1.086 47 V CB -0.589 31.229 31.823 -0.008 0.000 0.700 47 V HN 0.355 nan 8.190 nan 0.000 0.467 48 R N 1.075 121.570 120.500 -0.009 0.000 2.081 48 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 48 R C 1.706 178.001 176.300 -0.009 0.000 1.131 48 R CA 1.561 57.656 56.100 -0.008 0.000 0.960 48 R CB -0.004 30.291 30.300 -0.007 0.000 0.856 48 R HN 0.401 nan 8.270 nan 0.000 0.436 49 K N -0.718 119.675 120.400 -0.011 0.000 2.399 49 K HA 0.104 4.424 4.320 -0.000 0.000 0.204 49 K C 0.844 177.434 176.600 -0.016 0.000 1.023 49 K CA -0.010 56.270 56.287 -0.013 0.000 1.127 49 K CB 0.904 33.397 32.500 -0.012 0.000 0.856 49 K HN -0.022 nan 8.250 nan 0.000 0.514 50 S N 0.246 115.936 115.700 -0.017 0.000 2.523 50 S HA 0.226 4.696 4.470 -0.000 0.000 0.217 50 S C 1.438 176.027 174.600 -0.018 0.000 0.996 50 S CA -0.199 57.988 58.200 -0.021 0.000 0.921 50 S CB 0.208 63.395 63.200 -0.022 0.000 0.829 50 S HN 0.188 nan 8.310 nan 0.000 0.495 51 I N 1.462 122.024 120.570 -0.014 0.000 2.333 51 I HA 0.007 4.177 4.170 -0.000 0.000 0.246 51 I C 2.704 178.814 176.117 -0.012 0.000 1.106 51 I CA 1.090 62.383 61.300 -0.012 0.000 1.411 51 I CB -0.315 37.679 38.000 -0.009 0.000 1.082 51 I HN 0.351 nan 8.210 nan 0.000 0.420 52 A N -0.486 122.327 122.820 -0.012 0.000 1.898 52 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 52 A C 2.424 180.000 177.584 -0.015 0.000 1.181 52 A CA 1.759 53.789 52.037 -0.012 0.000 0.620 52 A CB -1.247 17.746 19.000 -0.012 0.000 0.819 52 A HN 0.582 nan 8.150 nan 0.000 0.442 53 C N -0.554 118.735 119.300 -0.019 0.000 2.481 53 C HA 0.178 4.638 4.460 -0.000 0.000 0.275 53 C C 2.197 177.172 174.990 -0.025 0.000 1.419 53 C CA 1.286 60.290 59.018 -0.024 0.000 1.773 53 C CB -1.094 26.627 27.740 -0.031 0.000 1.862 53 C HN 0.714 nan 8.230 nan 0.000 0.530 54 V N -2.289 117.613 119.914 -0.021 0.000 3.432 54 V HA 0.375 4.495 4.120 -0.000 0.000 0.298 54 V C 1.299 177.384 176.094 -0.014 0.000 1.464 54 V CA 0.727 63.015 62.300 -0.020 0.000 1.046 54 V CB -0.511 31.299 31.823 -0.022 0.000 0.887 54 V HN 0.407 nan 8.190 nan 0.000 0.441 55 L N 1.341 122.557 121.223 -0.012 0.000 2.477 55 L HA 0.075 4.415 4.340 -0.000 0.000 0.220 55 L C 2.670 179.534 176.870 -0.009 0.000 1.106 55 L CA 1.368 56.202 54.840 -0.009 0.000 0.851 55 L CB -0.080 41.974 42.059 -0.008 0.000 0.994 55 L HN 0.582 nan 8.230 nan 0.000 0.462 56 T N -3.744 110.803 114.554 -0.011 0.000 2.857 56 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 56 T C 1.790 176.484 174.700 -0.010 0.000 1.048 56 T CA 0.786 62.880 62.100 -0.010 0.000 1.139 56 T CB -0.474 68.387 68.868 -0.011 0.000 0.874 56 T HN 0.041 nan 8.240 nan 0.000 0.455 57 V N 1.458 121.364 119.914 -0.012 0.000 2.358 57 V HA -0.030 4.090 4.120 -0.000 0.000 0.246 57 V C 2.637 178.726 176.094 -0.008 0.000 1.047 57 V CA 1.343 63.636 62.300 -0.011 0.000 1.035 57 V CB -0.612 31.201 31.823 -0.015 0.000 0.658 57 V HN 0.461 nan 8.190 nan 0.000 0.452 58 I N 0.645 121.210 120.570 -0.007 0.000 2.252 58 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 58 I C 2.061 178.176 176.117 -0.004 0.000 1.102 58 I CA 1.376 62.673 61.300 -0.005 0.000 1.385 58 I CB -0.354 37.642 38.000 -0.005 0.000 1.064 58 I HN 0.356 nan 8.210 nan 0.000 0.414 59 N N 0.157 118.855 118.700 -0.005 0.000 2.424 59 N HA -0.117 4.623 4.740 -0.000 0.000 0.178 59 N C 1.603 177.111 175.510 -0.003 0.000 1.060 59 N CA 0.540 53.588 53.050 -0.004 0.000 0.901 59 N CB -0.017 38.468 38.487 -0.004 0.000 0.979 59 N HN 0.448 nan 8.380 nan 0.000 0.451 60 E N 1.328 121.526 120.200 -0.004 0.000 2.076 60 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 60 E C 1.824 178.423 176.600 -0.001 0.000 0.979 60 E CA 0.717 57.115 56.400 -0.003 0.000 0.807 60 E CB 0.139 29.837 29.700 -0.003 0.000 0.761 60 E HN 0.472 nan 8.360 nan 0.000 0.454 61 Q N 0.097 119.896 119.800 -0.001 0.000 2.119 61 Q HA -0.214 4.126 4.340 -0.000 0.000 0.201 61 Q C 2.077 178.078 176.000 0.000 0.000 0.972 61 Q CA 1.305 57.108 55.803 0.000 0.000 0.847 61 Q CB -0.259 28.479 28.738 0.000 0.000 0.903 61 Q HN 0.317 nan 8.270 nan 0.000 0.433 62 Q N 0.537 120.337 119.800 -0.000 0.000 2.084 62 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 62 Q C 2.201 178.201 176.000 -0.000 0.000 0.978 62 Q CA 1.651 57.454 55.803 -0.000 0.000 0.844 62 Q CB -0.081 28.657 28.738 -0.001 0.000 0.898 62 Q HN 0.338 nan 8.270 nan 0.000 0.426 63 R N 0.941 121.440 120.500 -0.000 0.000 2.066 63 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 63 R C 1.845 178.145 176.300 0.000 0.000 1.131 63 R CA 1.436 57.536 56.100 -0.000 0.000 0.955 63 R CB -0.019 30.281 30.300 -0.001 0.000 0.851 63 R HN 0.092 nan 8.270 nan 0.000 0.432 64 E N 0.327 120.527 120.200 0.001 0.000 2.107 64 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 64 E C 1.898 178.499 176.600 0.001 0.000 0.982 64 E CA 1.286 57.687 56.400 0.001 0.000 0.809 64 E CB -0.319 29.382 29.700 0.002 0.000 0.756 64 E HN 0.500 nan 8.360 nan 0.000 0.459 65 A N 0.881 123.702 122.820 0.001 0.000 1.969 65 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 65 A C 2.443 180.028 177.584 0.001 0.000 1.169 65 A CA 0.997 53.035 52.037 0.001 0.000 0.635 65 A CB -0.350 18.651 19.000 0.001 0.000 0.810 65 A HN 0.129 nan 8.150 nan 0.000 0.445 66 V N -0.478 119.437 119.914 0.001 0.000 3.041 66 V HA -0.069 4.051 4.120 -0.000 0.000 0.260 66 V C 2.356 178.450 176.094 0.001 0.000 1.105 66 V CA 1.784 64.084 62.300 0.001 0.000 1.125 66 V CB -0.678 31.145 31.823 0.000 0.000 0.730 66 V HN 0.652 nan 8.190 nan 0.000 0.479 67 R N -0.494 120.007 120.500 0.001 0.000 2.290 67 R HA 0.070 4.410 4.340 -0.000 0.000 0.197 67 R C 1.848 178.148 176.300 0.001 0.000 0.913 67 R CA 0.337 56.438 56.100 0.001 0.000 1.040 67 R CB 0.224 30.525 30.300 0.001 0.000 0.992 67 R HN 0.516 nan 8.270 nan 0.000 0.500 68 Q N -0.194 119.607 119.800 0.001 0.000 2.392 68 Q HA 0.197 4.537 4.340 -0.000 0.000 0.203 68 Q C 0.070 176.071 176.000 0.001 0.000 0.917 68 Q CA 0.221 56.025 55.803 0.002 0.000 0.939 68 Q CB 0.694 29.433 28.738 0.002 0.000 1.063 68 Q HN 0.235 nan 8.270 nan 0.000 0.516 69 L N 0.000 121.224 121.223 0.001 0.000 2.949 69 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 69 L CA 0.000 54.841 54.840 0.001 0.000 0.813 69 L CB 0.000 42.060 42.059 0.001 0.000 0.961 69 L HN 0.000 nan 8.230 nan 0.000 0.502