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 2ota_1_A DATA FIRST_RESID 7 DATA SEQUENCE YSNERVEKII QDLLDVLVKE EVTPDLALXC LGNAVTNIIA QVPESKRVAV DATA SEQUENCE VDNFTKALKQ SVLEHHH 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.906 175.900 0.010 0.000 1.272 7 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 7 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 8 S N -0.556 115.242 115.700 0.163 0.000 2.562 8 S HA 0.285 4.756 4.470 0.001 0.000 0.281 8 S C 0.938 175.590 174.600 0.088 0.000 1.333 8 S CA 0.053 58.309 58.200 0.093 0.000 1.052 8 S CB 1.017 64.258 63.200 0.067 0.000 0.884 8 S HN 1.032 nan 8.310 nan 0.000 0.506 9 N N 1.948 120.685 118.700 0.062 0.000 2.205 9 N HA -0.111 4.629 4.740 0.001 0.000 0.186 9 N C 1.991 177.524 175.510 0.038 0.000 1.015 9 N CA 2.123 55.203 53.050 0.050 0.000 0.862 9 N CB -1.736 36.773 38.487 0.037 0.000 0.986 9 N HN 1.006 nan 8.380 nan 0.000 0.429 10 E N 0.583 120.805 120.200 0.036 0.000 2.031 10 E HA -0.189 4.161 4.350 0.001 0.000 0.193 10 E C 2.079 178.694 176.600 0.024 0.000 0.994 10 E CA 1.466 57.882 56.400 0.026 0.000 0.800 10 E CB -0.695 29.019 29.700 0.024 0.000 0.752 10 E HN 0.803 nan 8.360 nan 0.000 0.447 11 R N -0.254 120.266 120.500 0.034 0.000 2.070 11 R HA -0.104 4.236 4.340 0.001 0.000 0.233 11 R C 2.539 178.841 176.300 0.002 0.000 1.137 11 R CA 1.683 57.797 56.100 0.023 0.000 0.945 11 R CB -0.636 29.691 30.300 0.044 0.000 0.845 11 R HN 0.345 nan 8.270 nan 0.000 0.430 12 V N 1.136 121.056 119.914 0.010 0.000 2.287 12 V HA -0.243 3.877 4.120 0.001 0.000 0.248 12 V C 2.287 178.377 176.094 -0.007 0.000 1.053 12 V CA 2.240 64.533 62.300 -0.011 0.000 1.027 12 V CB -0.595 31.238 31.823 0.018 0.000 0.646 12 V HN 0.403 nan 8.190 nan 0.000 0.447 13 E N 0.886 121.090 120.200 0.006 0.000 2.077 13 E HA -0.188 4.162 4.350 0.001 0.000 0.193 13 E C 2.286 178.884 176.600 -0.002 0.000 0.989 13 E CA 2.143 58.545 56.400 0.003 0.000 0.800 13 E CB -0.393 29.312 29.700 0.009 0.000 0.746 13 E HN 0.575 nan 8.360 nan 0.000 0.452 14 K N 0.602 121.001 120.400 -0.001 0.000 2.057 14 K HA -0.059 4.261 4.320 0.001 0.000 0.207 14 K C 2.196 178.790 176.600 -0.010 0.000 1.049 14 K CA 1.571 57.855 56.287 -0.004 0.000 0.931 14 K CB -1.024 31.476 32.500 -0.001 0.000 0.714 14 K HN 0.286 nan 8.250 nan 0.000 0.440 15 I N 0.252 120.812 120.570 -0.017 0.000 2.226 15 I HA -0.197 3.973 4.170 0.001 0.000 0.245 15 I C 2.504 178.610 176.117 -0.019 0.000 1.100 15 I CA 1.271 62.556 61.300 -0.024 0.000 1.374 15 I CB -0.265 37.709 38.000 -0.043 0.000 1.057 15 I HN 0.231 nan 8.210 nan 0.000 0.413 16 I N 0.313 120.873 120.570 -0.016 0.000 2.179 16 I HA -0.316 3.855 4.170 0.001 0.000 0.242 16 I C 2.676 178.788 176.117 -0.010 0.000 1.088 16 I CA 1.323 62.617 61.300 -0.011 0.000 1.357 16 I CB -0.359 37.636 38.000 -0.010 0.000 1.051 16 I HN 0.263 nan 8.210 nan 0.000 0.409 17 Q N 1.037 120.832 119.800 -0.009 0.000 2.170 17 Q HA -0.221 4.120 4.340 0.001 0.000 0.203 17 Q C 1.636 177.632 176.000 -0.007 0.000 0.976 17 Q CA 1.746 57.545 55.803 -0.008 0.000 0.858 17 Q CB -0.195 28.539 28.738 -0.006 0.000 0.907 17 Q HN 0.404 nan 8.270 nan 0.000 0.433 18 D N -0.587 119.808 120.400 -0.008 0.000 2.144 18 D HA -0.096 4.545 4.640 0.001 0.000 0.200 18 D C 1.777 178.072 176.300 -0.008 0.000 0.978 18 D CA 0.743 54.738 54.000 -0.008 0.000 0.833 18 D CB -0.023 40.771 40.800 -0.010 0.000 0.961 18 D HN 0.303 nan 8.370 nan 0.000 0.470 19 L N 0.162 121.379 121.223 -0.009 0.000 2.027 19 L HA -0.109 4.231 4.340 0.001 0.000 0.206 19 L C 2.469 179.335 176.870 -0.005 0.000 1.074 19 L CA 0.688 55.524 54.840 -0.007 0.000 0.745 19 L CB -0.280 41.776 42.059 -0.005 0.000 0.898 19 L HN 0.032 nan 8.230 nan 0.000 0.433 20 L N -0.741 120.478 121.223 -0.006 0.000 2.141 20 L HA -0.185 4.156 4.340 0.001 0.000 0.209 20 L C 2.131 178.998 176.870 -0.006 0.000 1.094 20 L CA 0.714 55.550 54.840 -0.006 0.000 0.763 20 L CB -0.596 41.458 42.059 -0.008 0.000 0.908 20 L HN 0.264 nan 8.230 nan 0.000 0.437 21 D N -0.080 120.317 120.400 -0.006 0.000 2.117 21 D HA -0.148 4.493 4.640 0.001 0.000 0.197 21 D C 2.370 178.667 176.300 -0.004 0.000 0.987 21 D CA 1.072 55.069 54.000 -0.005 0.000 0.829 21 D CB -0.172 40.626 40.800 -0.005 0.000 0.961 21 D HN 0.076 nan 8.370 nan 0.000 0.460 22 V N 1.182 121.093 119.914 -0.005 0.000 2.324 22 V HA -0.245 3.875 4.120 0.001 0.000 0.250 22 V C 2.615 178.707 176.094 -0.004 0.000 1.060 22 V CA 1.295 63.592 62.300 -0.005 0.000 1.042 22 V CB -0.459 31.361 31.823 -0.005 0.000 0.650 22 V HN 0.208 nan 8.190 nan 0.000 0.450 23 L N -0.833 120.388 121.223 -0.004 0.000 2.027 23 L HA -0.110 4.231 4.340 0.001 0.000 0.206 23 L C 2.468 179.336 176.870 -0.003 0.000 1.074 23 L CA 0.980 55.818 54.840 -0.003 0.000 0.745 23 L CB -0.715 41.343 42.059 -0.003 0.000 0.898 23 L HN 0.177 nan 8.230 nan 0.000 0.433 24 V N 0.308 120.220 119.914 -0.004 0.000 2.295 24 V HA -0.327 3.794 4.120 0.001 0.000 0.246 24 V C 2.591 178.684 176.094 -0.003 0.000 1.049 24 V CA 2.013 64.311 62.300 -0.003 0.000 1.024 24 V CB -0.577 31.244 31.823 -0.004 0.000 0.648 24 V HN 0.445 nan 8.190 nan 0.000 0.447 25 K N 0.083 120.481 120.400 -0.003 0.000 2.103 25 K HA -0.262 4.059 4.320 0.001 0.000 0.207 25 K C 1.965 178.563 176.600 -0.003 0.000 1.048 25 K CA 1.947 58.233 56.287 -0.003 0.000 0.930 25 K CB -0.061 32.438 32.500 -0.003 0.000 0.716 25 K HN 0.400 nan 8.250 nan 0.000 0.444 26 E N 1.088 121.286 120.200 -0.003 0.000 2.489 26 E HA -0.041 4.310 4.350 0.001 0.000 0.193 26 E C -0.811 175.788 176.600 -0.002 0.000 1.057 26 E CA 0.266 56.665 56.400 -0.003 0.000 0.866 26 E CB 0.057 29.755 29.700 -0.003 0.000 0.916 26 E HN 0.224 nan 8.360 nan 0.000 0.500 27 E N -0.488 119.711 120.200 -0.002 0.000 2.269 27 E HA -0.203 4.147 4.350 0.001 0.000 0.223 27 E C -0.205 176.393 176.600 -0.002 0.000 1.244 27 E CA 0.462 56.861 56.400 -0.002 0.000 0.713 27 E CB -2.139 27.560 29.700 -0.002 0.000 1.178 27 E HN 0.277 nan 8.360 nan 0.000 0.370 28 V N -1.691 118.221 119.914 -0.002 0.000 2.904 28 V HA 0.548 4.669 4.120 0.001 0.000 0.305 28 V C 0.979 177.072 176.094 -0.002 0.000 1.067 28 V CA -0.054 62.245 62.300 -0.002 0.000 1.044 28 V CB 1.711 33.533 31.823 -0.002 0.000 1.050 28 V HN 0.277 nan 8.190 nan 0.000 0.475 29 T N 0.496 115.049 114.554 -0.002 0.000 2.874 29 T HA 0.476 4.826 4.350 0.001 0.000 0.281 29 T C -1.715 172.983 174.700 -0.003 0.000 0.994 29 T CA -1.492 60.607 62.100 -0.003 0.000 1.015 29 T CB 1.093 69.960 68.868 -0.002 0.000 1.028 29 T HN 0.558 nan 8.240 nan 0.000 0.523 30 P HA -0.095 nan 4.420 nan 0.000 0.216 30 P C 0.868 178.167 177.300 -0.001 0.000 1.153 30 P CA 1.145 64.242 63.100 -0.004 0.000 0.858 30 P CB -0.049 31.647 31.700 -0.007 0.000 0.789 31 D N -1.292 119.108 120.400 -0.001 0.000 2.104 31 D HA -0.155 4.485 4.640 0.001 0.000 0.194 31 D C 1.747 178.048 176.300 0.002 0.000 0.994 31 D CA 0.889 54.889 54.000 0.001 0.000 0.830 31 D CB -0.839 39.962 40.800 0.000 0.000 0.959 31 D HN 0.013 nan 8.370 nan 0.000 0.452 32 L N 0.509 121.732 121.223 0.001 0.000 2.056 32 L HA 0.023 4.363 4.340 0.001 0.000 0.207 32 L C 2.004 178.875 176.870 0.002 0.000 1.078 32 L CA 1.766 56.607 54.840 0.001 0.000 0.749 32 L CB -0.949 41.110 42.059 -0.000 0.000 0.901 32 L HN 0.008 nan 8.230 nan 0.000 0.433 33 A N -0.175 122.646 122.820 0.002 0.000 1.908 33 A HA -0.095 4.225 4.320 0.001 0.000 0.218 33 A C 1.513 179.102 177.584 0.008 0.000 1.181 33 A CA 1.354 53.393 52.037 0.003 0.000 0.627 33 A CB -0.925 18.076 19.000 0.001 0.000 0.818 33 A HN 0.441 nan 8.150 nan 0.000 0.445 37 L N 1.848 123.078 121.223 0.010 0.000 2.093 37 L HA 0.064 4.405 4.340 0.001 0.000 0.208 37 L C 2.586 179.465 176.870 0.016 0.000 1.085 37 L CA 2.133 56.984 54.840 0.018 0.000 0.755 37 L CB -0.716 41.366 42.059 0.038 0.000 0.904 37 L HN 0.647 nan 8.230 nan 0.000 0.435 38 G N -0.304 108.509 108.800 0.021 0.000 2.418 38 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 38 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 38 G C 1.425 176.315 174.900 -0.017 0.000 1.158 38 G CA 0.566 45.675 45.100 0.015 0.000 0.771 38 G HN 0.298 nan 8.290 nan 0.000 0.545 39 N N 1.035 119.726 118.700 -0.015 0.000 2.166 39 N HA -0.097 4.644 4.740 0.001 0.000 0.186 39 N C 2.587 178.075 175.510 -0.037 0.000 1.019 39 N CA 1.161 54.197 53.050 -0.023 0.000 0.856 39 N CB -0.192 38.286 38.487 -0.015 0.000 0.993 39 N HN 0.306 nan 8.380 nan 0.000 0.426 40 A N 0.843 123.642 122.820 -0.035 0.000 1.902 40 A HA -0.080 4.241 4.320 0.001 0.000 0.217 40 A C 2.519 180.056 177.584 -0.078 0.000 1.181 40 A CA 1.199 53.209 52.037 -0.045 0.000 0.623 40 A CB -0.732 18.249 19.000 -0.031 0.000 0.818 40 A HN 0.105 nan 8.150 nan 0.000 0.443 41 V N -0.255 119.595 119.914 -0.107 0.000 2.343 41 V HA -0.219 3.901 4.120 0.001 0.000 0.247 41 V C 2.717 178.694 176.094 -0.196 0.000 1.051 41 V CA 2.436 64.607 62.300 -0.214 0.000 1.036 41 V CB -1.285 30.347 31.823 -0.319 0.000 0.654 41 V HN 0.601 nan 8.190 nan 0.000 0.451 42 T N 0.142 114.619 114.554 -0.127 0.000 2.788 42 T HA -0.198 4.152 4.350 0.001 0.000 0.268 42 T C 1.965 176.617 174.700 -0.080 0.000 1.044 42 T CA 1.589 63.631 62.100 -0.096 0.000 1.139 42 T CB -0.453 68.380 68.868 -0.058 0.000 0.867 42 T HN 0.483 nan 8.240 nan 0.000 0.454 43 N N 1.143 119.800 118.700 -0.071 0.000 2.120 43 N HA -0.106 4.635 4.740 0.001 0.000 0.188 43 N C 1.735 177.207 175.510 -0.063 0.000 1.024 43 N CA 1.053 54.070 53.050 -0.056 0.000 0.852 43 N CB -0.142 38.317 38.487 -0.046 0.000 1.003 43 N HN 0.224 nan 8.380 nan 0.000 0.424 44 I N 1.559 122.077 120.570 -0.086 0.000 2.286 44 I HA -0.138 4.032 4.170 0.001 0.000 0.245 44 I C 2.344 178.409 176.117 -0.088 0.000 1.104 44 I CA 0.568 61.816 61.300 -0.087 0.000 1.397 44 I CB -1.016 36.918 38.000 -0.111 0.000 1.072 44 I HN 0.125 nan 8.210 nan 0.000 0.417 45 I N 1.102 121.603 120.570 -0.115 0.000 2.454 45 I HA -0.235 3.936 4.170 0.001 0.000 0.254 45 I C 2.408 178.489 176.117 -0.060 0.000 1.156 45 I CA 1.059 62.301 61.300 -0.097 0.000 1.433 45 I CB -0.319 37.607 38.000 -0.122 0.000 1.082 45 I HN 0.106 nan 8.210 nan 0.000 0.432 46 A N -0.228 122.559 122.820 -0.054 0.000 2.209 46 A HA -0.135 4.186 4.320 0.001 0.000 0.212 46 A C 2.081 179.648 177.584 -0.030 0.000 1.158 46 A CA 0.852 52.867 52.037 -0.037 0.000 0.742 46 A CB -0.339 18.641 19.000 -0.034 0.000 0.790 46 A HN 0.478 nan 8.150 nan 0.000 0.472 47 Q N -0.421 119.359 119.800 -0.034 0.000 2.424 47 Q HA 0.109 4.449 4.340 0.001 0.000 0.204 47 Q C 0.599 176.588 176.000 -0.018 0.000 0.933 47 Q CA 0.521 56.309 55.803 -0.025 0.000 0.929 47 Q CB 0.212 28.934 28.738 -0.028 0.000 1.037 47 Q HN 0.658 nan 8.270 nan 0.000 0.511 48 V N -1.769 118.132 119.914 -0.020 0.000 2.837 48 V HA 0.485 4.605 4.120 0.001 0.000 0.310 48 V C -2.605 173.484 176.094 -0.009 0.000 1.059 48 V CA -2.933 59.361 62.300 -0.011 0.000 1.004 48 V CB 0.822 32.638 31.823 -0.010 0.000 1.045 48 V HN -0.130 nan 8.190 nan 0.000 0.465 49 P HA 0.022 nan 4.420 nan 0.000 0.264 49 P C 0.779 178.077 177.300 -0.003 0.000 1.179 49 P CA 0.391 63.490 63.100 -0.002 0.000 0.763 49 P CB 0.396 32.097 31.700 0.001 0.000 0.806 50 E N 2.080 122.278 120.200 -0.004 0.000 2.160 50 E HA -0.211 4.139 4.350 0.001 0.000 0.195 50 E C 1.293 177.892 176.600 -0.001 0.000 0.991 50 E CA 1.601 57.998 56.400 -0.004 0.000 0.810 50 E CB -0.085 29.613 29.700 -0.004 0.000 0.742 50 E HN 0.508 nan 8.360 nan 0.000 0.466 51 S N -0.474 115.226 115.700 0.001 0.000 2.603 51 S HA -0.010 4.461 4.470 0.001 0.000 0.229 51 S C 1.355 175.958 174.600 0.005 0.000 0.972 51 S CA 0.437 58.638 58.200 0.003 0.000 0.935 51 S CB 0.108 63.310 63.200 0.004 0.000 0.769 51 S HN 0.184 nan 8.310 nan 0.000 0.536 52 K N -0.003 120.400 120.400 0.005 0.000 2.438 52 K HA 0.312 4.633 4.320 0.001 0.000 0.206 52 K C 1.823 178.427 176.600 0.007 0.000 1.081 52 K CA -0.320 55.971 56.287 0.008 0.000 1.053 52 K CB 0.318 32.823 32.500 0.009 0.000 0.908 52 K HN 0.206 nan 8.250 nan 0.000 0.556 53 R N 0.652 121.153 120.500 0.001 0.000 2.081 53 R HA -0.061 4.280 4.340 0.001 0.000 0.235 53 R C 2.059 178.361 176.300 0.003 0.000 1.131 53 R CA 1.179 57.277 56.100 -0.004 0.000 0.960 53 R CB -0.332 29.962 30.300 -0.011 0.000 0.856 53 R HN -0.065 nan 8.270 nan 0.000 0.436 54 V N 1.004 120.923 119.914 0.008 0.000 2.358 54 V HA -0.218 3.903 4.120 0.001 0.000 0.246 54 V C 2.442 178.550 176.094 0.024 0.000 1.047 54 V CA 1.943 64.252 62.300 0.015 0.000 1.035 54 V CB -0.652 31.179 31.823 0.013 0.000 0.658 54 V HN 0.400 nan 8.190 nan 0.000 0.452 55 A N -0.213 122.621 122.820 0.023 0.000 1.877 55 A HA -0.161 4.159 4.320 0.001 0.000 0.216 55 A C 2.407 180.018 177.584 0.044 0.000 1.186 55 A CA 2.093 54.148 52.037 0.031 0.000 0.620 55 A CB -0.756 18.259 19.000 0.025 0.000 0.822 55 A HN 0.308 nan 8.150 nan 0.000 0.443 56 V N -0.656 119.282 119.914 0.040 0.000 2.287 56 V HA -0.237 3.884 4.120 0.001 0.000 0.248 56 V C 2.528 178.673 176.094 0.085 0.000 1.053 56 V CA 2.040 64.372 62.300 0.054 0.000 1.027 56 V CB -0.729 31.108 31.823 0.023 0.000 0.646 56 V HN 0.421 nan 8.190 nan 0.000 0.447 57 V N 0.202 120.150 119.914 0.057 0.000 2.407 57 V HA -0.263 3.858 4.120 0.001 0.000 0.248 57 V C 2.205 178.384 176.094 0.142 0.000 1.055 57 V CA 2.586 64.937 62.300 0.086 0.000 1.049 57 V CB -0.504 31.341 31.823 0.037 0.000 0.662 57 V HN 0.604 nan 8.190 nan 0.000 0.455 58 D N 0.128 120.583 120.400 0.092 0.000 2.117 58 D HA -0.147 4.494 4.640 0.001 0.000 0.197 58 D C 1.978 178.328 176.300 0.084 0.000 0.987 58 D CA 1.908 55.954 54.000 0.077 0.000 0.829 58 D CB -0.482 40.348 40.800 0.049 0.000 0.961 58 D HN 0.665 nan 8.370 nan 0.000 0.460 59 N N -0.512 118.245 118.700 0.095 0.000 2.142 59 N HA -0.112 4.628 4.740 0.001 0.000 0.186 59 N C 1.630 177.201 175.510 0.103 0.000 1.023 59 N CA 0.347 53.447 53.050 0.083 0.000 0.852 59 N CB -0.166 38.372 38.487 0.086 0.000 0.998 59 N HN 0.050 nan 8.380 nan 0.000 0.424 60 F N 2.161 122.117 119.950 0.011 0.000 2.102 60 F HA -0.215 4.313 4.527 0.001 0.000 0.298 60 F C 2.627 178.433 175.800 0.011 0.000 1.105 60 F CA 1.713 59.719 58.000 0.011 0.000 1.239 60 F CB -0.745 38.259 39.000 0.008 0.000 0.991 60 F HN 0.038 nan 8.300 nan 0.000 0.474 61 T N -1.844 112.778 114.554 0.114 0.000 2.777 61 T HA -0.190 4.160 4.350 0.001 0.000 0.266 61 T C 2.069 176.735 174.700 -0.057 0.000 1.040 61 T CA 1.423 63.530 62.100 0.011 0.000 1.141 61 T CB -0.576 68.350 68.868 0.096 0.000 0.868 61 T HN 0.320 nan 8.240 nan 0.000 0.444 62 K N 1.583 121.970 120.400 -0.022 0.000 2.009 62 K HA -0.003 4.317 4.320 0.001 0.000 0.210 62 K C 2.687 179.251 176.600 -0.060 0.000 1.049 62 K CA 1.304 57.575 56.287 -0.027 0.000 0.929 62 K CB -0.678 31.820 32.500 -0.004 0.000 0.714 62 K HN 0.378 nan 8.250 nan 0.000 0.440 63 A N 1.618 124.387 122.820 -0.084 0.000 1.908 63 A HA -0.189 4.132 4.320 0.001 0.000 0.218 63 A C 2.165 179.661 177.584 -0.147 0.000 1.181 63 A CA 1.522 53.497 52.037 -0.102 0.000 0.627 63 A CB -0.759 18.176 19.000 -0.108 0.000 0.818 63 A HN 0.465 nan 8.150 nan 0.000 0.445 64 L N -0.609 120.461 121.223 -0.255 0.000 1.989 64 L HA -0.259 4.081 4.340 0.001 0.000 0.211 64 L C 3.135 179.933 176.870 -0.121 0.000 1.071 64 L CA 2.636 57.320 54.840 -0.260 0.000 0.749 64 L CB -0.552 41.277 42.059 -0.384 0.000 0.890 64 L HN 0.500 nan 8.230 nan 0.000 0.431 65 K N -0.590 119.756 120.400 -0.090 0.000 2.032 65 K HA -0.238 4.083 4.320 0.001 0.000 0.209 65 K C 2.092 178.671 176.600 -0.035 0.000 1.048 65 K CA 2.234 58.493 56.287 -0.047 0.000 0.927 65 K CB -1.783 30.697 32.500 -0.033 0.000 0.712 65 K HN 0.615 nan 8.250 nan 0.000 0.441 66 Q N -0.101 119.675 119.800 -0.040 0.000 2.061 66 Q HA -0.105 4.236 4.340 0.001 0.000 0.204 66 Q C 2.793 178.777 176.000 -0.026 0.000 0.984 66 Q CA 3.068 58.851 55.803 -0.033 0.000 0.846 66 Q CB -1.544 27.173 28.738 -0.034 0.000 0.902 66 Q HN 1.003 nan 8.270 nan 0.000 0.421 67 S N -0.172 115.522 115.700 -0.010 0.000 2.382 67 S HA 0.032 4.502 4.470 0.001 0.000 0.228 67 S C 2.341 177.021 174.600 0.135 0.000 1.027 67 S CA 1.652 59.891 58.200 0.066 0.000 0.991 67 S CB -0.419 62.829 63.200 0.080 0.000 0.823 67 S HN 0.484 nan 8.310 nan 0.000 0.469 68 V N 1.394 121.342 119.914 0.056 0.000 2.427 68 V HA -0.133 3.987 4.120 0.001 0.000 0.248 68 V C 2.360 178.473 176.094 0.031 0.000 1.051 68 V CA 1.346 63.676 62.300 0.051 0.000 1.048 68 V CB -0.550 31.275 31.823 0.003 0.000 0.666 68 V HN 0.620 nan 8.190 nan 0.000 0.456 69 L N -0.018 121.205 121.223 -0.001 0.000 2.093 69 L HA -0.161 4.179 4.340 0.001 0.000 0.208 69 L C 2.564 179.413 176.870 -0.035 0.000 1.085 69 L CA 1.933 56.763 54.840 -0.016 0.000 0.755 69 L CB -0.576 41.469 42.059 -0.023 0.000 0.904 69 L HN 0.456 nan 8.230 nan 0.000 0.435 70 E N -0.409 119.744 120.200 -0.079 0.000 2.274 70 E HA -0.194 4.157 4.350 0.001 0.000 0.194 70 E C 0.955 177.396 176.600 -0.265 0.000 0.996 70 E CA 0.733 57.024 56.400 -0.182 0.000 0.840 70 E CB 0.145 29.689 29.700 -0.260 0.000 0.772 70 E HN 0.549 nan 8.360 nan 0.000 0.491 71 H N -0.694 118.384 119.070 0.013 0.000 2.577 71 H HA 0.120 4.676 4.556 0.001 0.000 0.306 71 H C -0.362 174.949 175.328 -0.028 0.000 1.109 71 H CA 0.566 56.635 56.048 0.035 0.000 1.063 71 H CB -0.573 29.196 29.762 0.011 0.000 1.535 71 H HN 0.309 nan 8.280 nan 0.000 0.532 72 H N -0.118 118.987 119.070 0.058 0.000 2.556 72 H HA 0.376 4.932 4.556 0.001 0.000 0.310 72 H C -0.072 175.326 175.328 0.117 0.000 1.057 72 H CA -0.699 55.346 56.048 -0.005 0.000 1.264 72 H CB 0.085 29.845 29.762 -0.004 0.000 1.404 72 H HN 0.537 nan 8.280 nan 0.000 0.462 73 H N 0.000 119.085 119.070 0.025 0.000 2.539 73 H HA 0.000 4.556 4.556 0.001 0.000 0.296 73 H CA 0.000 56.059 56.048 0.018 0.000 1.023 73 H CB 0.000 29.775 29.762 0.022 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496