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 1tbe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV 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 0.000 176.225 176.300 -0.125 0.000 0.000 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.000 1 M CB 0.000 32.549 32.600 -0.085 0.000 0.000 2 Q N 2.820 122.524 119.800 -0.161 0.000 2.230 2 Q HA 0.840 5.180 4.340 -0.000 0.000 0.253 2 Q C -1.239 174.526 176.000 -0.391 0.000 0.919 2 Q CA -0.732 54.924 55.803 -0.245 0.000 0.908 2 Q CB 1.917 30.516 28.738 -0.232 0.000 1.245 2 Q HN 0.774 nan 8.270 nan 0.000 0.437 3 I N -1.461 118.838 120.570 -0.451 0.000 3.191 3 I HA 0.685 4.854 4.170 -0.000 0.000 0.313 3 I C -1.523 174.252 176.117 -0.570 0.000 1.193 3 I CA -1.362 59.618 61.300 -0.533 0.000 0.968 3 I CB 1.817 39.657 38.000 -0.266 0.000 1.262 3 I HN 0.564 nan 8.210 nan 0.000 0.456 4 F N 2.442 122.365 119.950 -0.046 0.000 2.538 4 F HA 0.800 5.327 4.527 0.000 0.000 0.325 4 F C -0.239 175.523 175.800 -0.063 0.000 1.066 4 F CA -1.291 56.682 58.000 -0.044 0.000 0.946 4 F CB 1.919 40.897 39.000 -0.036 0.000 1.199 4 F HN 0.266 nan 8.300 nan 0.000 0.473 5 V N 2.531 122.531 119.914 0.144 0.000 2.483 5 V HA 0.356 4.476 4.120 -0.000 0.000 0.297 5 V C -0.723 175.412 176.094 0.068 0.000 1.027 5 V CA -0.927 61.408 62.300 0.059 0.000 0.855 5 V CB 1.763 33.606 31.823 0.034 0.000 0.995 5 V HN 0.731 nan 8.190 nan 0.000 0.424 6 K N 3.949 124.374 120.400 0.041 0.000 2.276 6 K HA 0.467 4.787 4.320 -0.000 0.000 0.285 6 K C 0.461 177.116 176.600 0.091 0.000 1.062 6 K CA -0.257 56.076 56.287 0.076 0.000 0.918 6 K CB 0.951 33.533 32.500 0.137 0.000 1.055 6 K HN 0.901 nan 8.250 nan 0.000 0.477 7 T N 0.388 114.982 114.554 0.066 0.000 2.833 7 T HA 0.176 4.526 4.350 -0.000 0.000 0.292 7 T C 1.721 176.452 174.700 0.051 0.000 1.031 7 T CA -0.749 61.384 62.100 0.055 0.000 0.937 7 T CB 0.355 69.247 68.868 0.041 0.000 1.256 7 T HN 0.491 nan 8.240 nan 0.000 0.551 8 L N 0.573 121.818 121.223 0.038 0.000 2.079 8 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 8 L C 2.651 179.534 176.870 0.022 0.000 1.081 8 L CA 1.704 56.561 54.840 0.028 0.000 0.752 8 L CB -1.243 40.829 42.059 0.022 0.000 0.896 8 L HN 0.904 nan 8.230 nan 0.000 0.433 9 T N -2.833 111.734 114.554 0.021 0.000 3.272 9 T HA 0.292 4.642 4.350 -0.000 0.000 0.250 9 T C 1.352 176.063 174.700 0.018 0.000 1.082 9 T CA 0.265 62.375 62.100 0.016 0.000 0.968 9 T CB 0.153 69.028 68.868 0.013 0.000 1.015 9 T HN 0.494 nan 8.240 nan 0.000 0.563 10 G N 2.119 110.935 108.800 0.027 0.000 2.203 10 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.263 10 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.263 10 G C 0.025 174.942 174.900 0.028 0.000 1.012 10 G CA 0.751 45.871 45.100 0.033 0.000 0.749 10 G HN 0.994 nan 8.290 nan 0.000 0.512 11 K N -0.802 119.614 120.400 0.026 0.000 2.179 11 K HA 0.763 5.083 4.320 -0.000 0.000 0.238 11 K C -0.276 176.338 176.600 0.023 0.000 1.033 11 K CA -0.224 56.074 56.287 0.018 0.000 0.926 11 K CB 1.106 33.616 32.500 0.016 0.000 1.151 11 K HN 0.028 nan 8.250 nan 0.000 0.492 12 T N 1.244 115.807 114.554 0.015 0.000 2.881 12 T HA 0.454 4.804 4.350 -0.000 0.000 0.290 12 T C -0.592 174.146 174.700 0.064 0.000 1.000 12 T CA -0.774 61.343 62.100 0.028 0.000 0.978 12 T CB 0.503 69.345 68.868 -0.043 0.000 0.997 12 T HN 0.637 nan 8.240 nan 0.000 0.443 13 I N -0.441 120.191 120.570 0.102 0.000 2.910 13 I HA 0.868 5.038 4.170 -0.000 0.000 0.310 13 I C -0.430 175.790 176.117 0.173 0.000 1.043 13 I CA -0.827 60.538 61.300 0.109 0.000 1.053 13 I CB 2.288 40.326 38.000 0.064 0.000 1.242 13 I HN 0.357 nan 8.210 nan 0.000 0.452 14 T N 4.073 118.697 114.554 0.118 0.000 2.885 14 T HA 0.715 5.065 4.350 -0.000 0.000 0.285 14 T C -0.429 174.258 174.700 -0.021 0.000 1.019 14 T CA -0.547 61.580 62.100 0.044 0.000 1.010 14 T CB 1.554 70.453 68.868 0.051 0.000 1.022 14 T HN 0.417 nan 8.240 nan 0.000 0.466 15 L N 1.625 122.797 121.223 -0.085 0.000 2.388 15 L HA 0.628 4.968 4.340 -0.000 0.000 0.264 15 L C -0.506 176.303 176.870 -0.101 0.000 0.998 15 L CA -1.132 53.664 54.840 -0.072 0.000 0.817 15 L CB 2.232 44.255 42.059 -0.060 0.000 1.338 15 L HN 0.457 nan 8.230 nan 0.000 0.414 16 E N 2.097 122.254 120.200 -0.072 0.000 2.055 16 E HA 0.456 4.806 4.350 -0.000 0.000 0.274 16 E C -0.931 175.632 176.600 -0.062 0.000 0.949 16 E CA -0.322 56.036 56.400 -0.071 0.000 0.775 16 E CB 1.293 30.962 29.700 -0.051 0.000 1.097 16 E HN 0.379 nan 8.360 nan 0.000 0.404 17 V N 0.764 120.633 119.914 -0.074 0.000 3.046 17 V HA 0.748 4.868 4.120 -0.000 0.000 0.316 17 V C -0.465 175.592 176.094 -0.062 0.000 1.104 17 V CA -0.835 61.426 62.300 -0.066 0.000 1.006 17 V CB 2.263 34.039 31.823 -0.078 0.000 1.058 17 V HN 0.361 nan 8.190 nan 0.000 0.440 18 E N 1.694 121.863 120.200 -0.051 0.000 2.256 18 E HA 0.491 4.840 4.350 -0.000 0.000 0.267 18 E C -2.307 174.265 176.600 -0.046 0.000 0.892 18 E CA -2.319 54.054 56.400 -0.045 0.000 0.775 18 E CB 2.056 31.735 29.700 -0.035 0.000 1.207 18 E HN 0.482 nan 8.360 nan 0.000 0.420 19 P HA -0.157 nan 4.420 nan 0.000 0.217 19 P C 0.964 178.241 177.300 -0.039 0.000 1.148 19 P CA 1.441 64.515 63.100 -0.044 0.000 0.828 19 P CB 0.266 31.943 31.700 -0.038 0.000 0.783 20 S N -2.623 113.056 115.700 -0.034 0.000 2.593 20 S HA 0.031 4.501 4.470 -0.000 0.000 0.217 20 S C 0.533 175.116 174.600 -0.028 0.000 0.966 20 S CA -0.186 57.996 58.200 -0.032 0.000 0.914 20 S CB -0.817 62.367 63.200 -0.028 0.000 0.776 20 S HN 0.024 nan 8.310 nan 0.000 0.523 21 D N 2.665 123.048 120.400 -0.028 0.000 2.389 21 D HA 0.233 4.873 4.640 -0.000 0.000 0.247 21 D C 0.295 176.587 176.300 -0.013 0.000 1.128 21 D CA 0.455 54.443 54.000 -0.021 0.000 0.884 21 D CB 1.233 42.019 40.800 -0.025 0.000 1.194 21 D HN 0.072 nan 8.370 nan 0.000 0.441 22 T N 1.415 115.966 114.554 -0.005 0.000 2.816 22 T HA 0.090 4.439 4.350 -0.000 0.000 0.282 22 T C 1.798 176.514 174.700 0.026 0.000 0.993 22 T CA -0.748 61.358 62.100 0.009 0.000 0.994 22 T CB 0.559 69.429 68.868 0.004 0.000 1.025 22 T HN 0.101 nan 8.240 nan 0.000 0.529 23 I N 1.451 122.056 120.570 0.058 0.000 2.361 23 I HA -0.047 4.123 4.170 -0.000 0.000 0.251 23 I C 2.351 178.487 176.117 0.033 0.000 1.133 23 I CA 1.134 62.470 61.300 0.060 0.000 1.413 23 I CB -1.064 37.001 38.000 0.108 0.000 1.073 23 I HN 0.793 nan 8.210 nan 0.000 0.424 24 E N 0.857 121.074 120.200 0.029 0.000 2.023 24 E HA -0.299 4.050 4.350 -0.000 0.000 0.196 24 E C 2.146 178.752 176.600 0.010 0.000 1.003 24 E CA 1.999 58.410 56.400 0.018 0.000 0.809 24 E CB -0.372 29.337 29.700 0.015 0.000 0.755 24 E HN 0.584 nan 8.360 nan 0.000 0.449 25 N N -0.725 117.979 118.700 0.006 0.000 2.166 25 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 25 N C 1.857 177.365 175.510 -0.004 0.000 1.019 25 N CA 1.245 54.294 53.050 -0.001 0.000 0.856 25 N CB 0.155 38.639 38.487 -0.005 0.000 0.993 25 N HN 0.069 nan 8.380 nan 0.000 0.426 26 V N 1.266 121.177 119.914 -0.004 0.000 2.233 26 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 26 V C 2.227 178.319 176.094 -0.004 0.000 1.050 26 V CA 1.708 64.001 62.300 -0.010 0.000 1.010 26 V CB -0.642 31.172 31.823 -0.014 0.000 0.637 26 V HN 0.312 nan 8.190 nan 0.000 0.444 27 K N 0.135 120.537 120.400 0.003 0.000 2.089 27 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 27 K C 2.211 178.815 176.600 0.005 0.000 1.048 27 K CA 1.735 58.026 56.287 0.007 0.000 0.926 27 K CB -0.463 32.044 32.500 0.012 0.000 0.714 27 K HN 0.513 nan 8.250 nan 0.000 0.448 28 A N 0.975 123.797 122.820 0.003 0.000 2.015 28 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 28 A C 1.765 179.349 177.584 0.000 0.000 1.163 28 A CA 1.395 53.434 52.037 0.002 0.000 0.646 28 A CB -0.143 18.858 19.000 0.001 0.000 0.806 28 A HN 0.187 nan 8.150 nan 0.000 0.448 29 K N -0.283 120.115 120.400 -0.003 0.000 2.116 29 K HA 0.155 4.475 4.320 -0.000 0.000 0.203 29 K C 1.542 178.142 176.600 -0.001 0.000 1.052 29 K CA 1.074 57.358 56.287 -0.005 0.000 0.952 29 K CB -0.213 32.280 32.500 -0.012 0.000 0.729 29 K HN 0.487 nan 8.250 nan 0.000 0.446 30 I N 1.252 121.822 120.570 0.001 0.000 2.493 30 I HA -0.273 3.897 4.170 -0.000 0.000 0.254 30 I C 2.651 178.773 176.117 0.009 0.000 1.160 30 I CA 1.111 62.414 61.300 0.006 0.000 1.445 30 I CB -0.168 37.837 38.000 0.009 0.000 1.086 30 I HN 0.315 nan 8.210 nan 0.000 0.433 31 Q N 0.965 120.769 119.800 0.007 0.000 2.083 31 Q HA -0.209 4.131 4.340 -0.000 0.000 0.198 31 Q C 1.631 177.635 176.000 0.006 0.000 0.969 31 Q CA 1.493 57.300 55.803 0.007 0.000 0.838 31 Q CB 0.140 28.882 28.738 0.006 0.000 0.900 31 Q HN 0.383 nan 8.270 nan 0.000 0.436 32 D N 0.602 121.005 120.400 0.004 0.000 2.104 32 D HA -0.152 4.487 4.640 -0.000 0.000 0.194 32 D C 1.780 178.083 176.300 0.005 0.000 0.994 32 D CA 1.271 55.273 54.000 0.004 0.000 0.830 32 D CB 0.077 40.878 40.800 0.001 0.000 0.959 32 D HN 0.260 nan 8.370 nan 0.000 0.452 33 K N 0.212 120.616 120.400 0.007 0.000 2.021 33 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 33 K C 1.453 178.060 176.600 0.012 0.000 1.047 33 K CA 0.756 57.049 56.287 0.010 0.000 0.943 33 K CB 0.135 32.642 32.500 0.011 0.000 0.725 33 K HN 0.091 nan 8.250 nan 0.000 0.439 34 E N -0.519 119.689 120.200 0.013 0.000 2.498 34 E HA 0.086 4.436 4.350 -0.000 0.000 0.203 34 E C 0.990 177.597 176.600 0.011 0.000 1.013 34 E CA 0.295 56.703 56.400 0.014 0.000 0.927 34 E CB 0.908 30.619 29.700 0.017 0.000 1.012 34 E HN 0.501 nan 8.360 nan 0.000 0.482 35 G N 1.896 110.701 108.800 0.010 0.000 2.196 35 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.268 35 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.268 35 G C 0.494 175.399 174.900 0.009 0.000 0.975 35 G CA 0.371 45.475 45.100 0.008 0.000 0.648 35 G HN 0.266 nan 8.290 nan 0.000 0.538 36 I N 1.932 122.508 120.570 0.010 0.000 2.517 36 I HA 0.205 4.375 4.170 -0.000 0.000 0.285 36 I C -1.689 174.434 176.117 0.010 0.000 1.106 36 I CA -2.376 58.930 61.300 0.011 0.000 1.402 36 I CB 0.036 38.044 38.000 0.013 0.000 1.399 36 I HN -0.116 nan 8.210 nan 0.000 0.535 37 P HA 0.058 nan 4.420 nan 0.000 0.267 37 P C -1.940 175.366 177.300 0.010 0.000 1.201 37 P CA -0.754 62.351 63.100 0.008 0.000 0.775 37 P CB -0.041 31.664 31.700 0.008 0.000 0.854 38 P HA -0.153 nan 4.420 nan 0.000 0.220 38 P C 0.719 178.027 177.300 0.012 0.000 1.148 38 P CA 1.381 64.488 63.100 0.011 0.000 0.803 38 P CB -0.221 31.485 31.700 0.010 0.000 0.782 39 D N -1.032 119.374 120.400 0.011 0.000 2.363 39 D HA -0.128 4.512 4.640 -0.000 0.000 0.220 39 D C 1.471 177.778 176.300 0.012 0.000 0.994 39 D CA 0.841 54.848 54.000 0.011 0.000 0.890 39 D CB -0.903 39.903 40.800 0.010 0.000 0.906 39 D HN 0.223 nan 8.370 nan 0.000 0.530 40 Q N -0.617 119.190 119.800 0.012 0.000 2.282 40 Q HA 0.163 4.503 4.340 -0.000 0.000 0.206 40 Q C 0.088 176.096 176.000 0.014 0.000 0.878 40 Q CA -0.103 55.707 55.803 0.012 0.000 0.944 40 Q CB 0.636 29.381 28.738 0.010 0.000 1.100 40 Q HN 0.379 nan 8.270 nan 0.000 0.509 41 Q N 0.611 120.420 119.800 0.016 0.000 2.230 41 Q HA 0.465 4.805 4.340 -0.000 0.000 0.248 41 Q C -0.597 175.415 176.000 0.020 0.000 0.915 41 Q CA -0.043 55.771 55.803 0.019 0.000 0.900 41 Q CB 1.355 30.104 28.738 0.019 0.000 1.229 41 Q HN -0.028 nan 8.270 nan 0.000 0.439 42 R N 1.792 122.306 120.500 0.024 0.000 2.512 42 R HA 0.400 4.739 4.340 -0.000 0.000 0.291 42 R C -1.365 174.956 176.300 0.034 0.000 1.097 42 R CA -0.370 55.745 56.100 0.025 0.000 0.940 42 R CB 1.206 31.519 30.300 0.021 0.000 1.198 42 R HN 0.479 nan 8.270 nan 0.000 0.429 43 L N 5.297 126.538 121.223 0.030 0.000 2.282 43 L HA 0.598 4.938 4.340 -0.000 0.000 0.288 43 L C -0.251 176.646 176.870 0.045 0.000 1.033 43 L CA -0.715 54.148 54.840 0.039 0.000 0.807 43 L CB 1.375 43.443 42.059 0.016 0.000 1.209 43 L HN 0.476 nan 8.230 nan 0.000 0.423 44 I N 3.124 123.756 120.570 0.104 0.000 2.406 44 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 44 I C -0.828 175.431 176.117 0.237 0.000 0.999 44 I CA -0.468 60.909 61.300 0.129 0.000 1.124 44 I CB 1.827 39.886 38.000 0.099 0.000 1.289 44 I HN 0.375 nan 8.210 nan 0.000 0.441 45 F N 5.650 125.589 119.950 -0.018 0.000 2.546 45 F HA 0.688 5.214 4.527 -0.001 0.000 0.320 45 F C 0.810 176.604 175.800 -0.009 0.000 1.076 45 F CA -0.679 57.301 58.000 -0.032 0.000 0.928 45 F CB 1.924 40.853 39.000 -0.119 0.000 1.189 45 F HN 0.683 nan 8.300 nan 0.000 0.465 46 A N 3.432 125.828 122.820 -0.707 0.000 2.624 46 A HA 0.085 4.405 4.320 -0.000 0.000 0.302 46 A C 1.427 178.858 177.584 -0.254 0.000 1.504 46 A CA 1.556 53.229 52.037 -0.606 0.000 0.804 46 A CB -2.362 16.059 19.000 -0.965 0.000 1.020 46 A HN 2.721 nan 8.150 nan 0.000 0.444 47 G N -1.574 107.156 108.800 -0.117 0.000 2.273 47 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.280 47 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.280 47 G C -0.142 174.724 174.900 -0.058 0.000 1.047 47 G CA 1.600 46.659 45.100 -0.069 0.000 0.869 47 G HN 2.234 nan 8.290 nan 0.000 0.502 48 K N -0.920 119.452 120.400 -0.047 0.000 2.532 48 K HA 0.602 4.922 4.320 -0.000 0.000 0.265 48 K C -0.693 175.892 176.600 -0.026 0.000 0.948 48 K CA -0.979 55.288 56.287 -0.033 0.000 0.842 48 K CB 1.338 33.816 32.500 -0.037 0.000 1.392 48 K HN 0.063 nan 8.250 nan 0.000 0.436 49 Q N 4.652 124.440 119.800 -0.019 0.000 2.360 49 Q HA 0.282 4.622 4.340 -0.000 0.000 0.254 49 Q C -0.888 175.094 176.000 -0.030 0.000 0.975 49 Q CA -0.678 55.115 55.803 -0.017 0.000 0.912 49 Q CB 0.736 29.478 28.738 0.006 0.000 1.212 49 Q HN 0.586 nan 8.270 nan 0.000 0.452 50 L N 3.257 124.421 121.223 -0.099 0.000 2.371 50 L HA 0.358 4.698 4.340 -0.000 0.000 0.272 50 L C 0.191 177.097 176.870 0.060 0.000 1.124 50 L CA -0.237 54.515 54.840 -0.146 0.000 0.816 50 L CB 0.628 42.453 42.059 -0.390 0.000 1.129 50 L HN 0.563 nan 8.230 nan 0.000 0.448 51 E N 0.866 121.185 120.200 0.198 0.000 2.207 51 E HA 0.162 4.512 4.350 -0.000 0.000 0.270 51 E C -0.457 176.227 176.600 0.140 0.000 0.927 51 E CA -0.778 55.707 56.400 0.141 0.000 0.799 51 E CB 1.741 31.520 29.700 0.133 0.000 1.172 51 E HN 0.502 nan 8.360 nan 0.000 0.404 52 D N 1.943 122.394 120.400 0.084 0.000 2.172 52 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 52 D C 1.762 178.092 176.300 0.049 0.000 0.999 52 D CA 1.774 55.810 54.000 0.060 0.000 0.856 52 D CB -0.128 40.696 40.800 0.039 0.000 0.934 52 D HN 0.693 nan 8.370 nan 0.000 0.453 53 G N -0.785 108.041 108.800 0.043 0.000 2.813 53 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.209 53 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.209 53 G C 0.801 175.701 174.900 -0.000 0.000 1.150 53 G CA -0.120 44.991 45.100 0.019 0.000 0.785 53 G HN 0.008 nan 8.290 nan 0.000 0.535 54 R N 0.738 121.244 120.500 0.009 0.000 2.500 54 R HA 0.406 4.746 4.340 -0.000 0.000 0.277 54 R C 0.510 176.783 176.300 -0.045 0.000 1.026 54 R CA -0.104 55.947 56.100 -0.081 0.000 1.058 54 R CB 0.892 31.041 30.300 -0.253 0.000 1.078 54 R HN 0.242 nan 8.270 nan 0.000 0.509 55 T N -1.895 112.600 114.554 -0.099 0.000 2.897 55 T HA 0.304 4.654 4.350 -0.000 0.000 0.278 55 T C 1.844 176.526 174.700 -0.030 0.000 0.981 55 T CA -0.832 61.240 62.100 -0.046 0.000 0.973 55 T CB 0.707 69.545 68.868 -0.050 0.000 1.092 55 T HN 0.416 nan 8.240 nan 0.000 0.543 56 L N 0.433 121.655 121.223 -0.002 0.000 2.046 56 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 56 L C 3.121 179.983 176.870 -0.014 0.000 1.077 56 L CA 1.276 56.122 54.840 0.010 0.000 0.747 56 L CB -0.792 41.235 42.059 -0.052 0.000 0.896 56 L HN 0.741 nan 8.230 nan 0.000 0.432 57 S N -0.493 115.180 115.700 -0.045 0.000 2.383 57 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 57 S C 1.545 176.107 174.600 -0.064 0.000 1.030 57 S CA 1.319 59.492 58.200 -0.045 0.000 1.002 57 S CB -0.346 62.828 63.200 -0.044 0.000 0.829 57 S HN 0.451 nan 8.310 nan 0.000 0.467 58 D N -0.323 119.989 120.400 -0.146 0.000 2.263 58 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 58 D C 0.628 176.749 176.300 -0.298 0.000 0.971 58 D CA 1.035 54.872 54.000 -0.272 0.000 0.867 58 D CB -0.011 40.518 40.800 -0.452 0.000 0.929 58 D HN 0.494 nan 8.370 nan 0.000 0.492 59 Y N -0.117 120.186 120.300 0.005 0.000 2.467 59 Y HA 0.159 4.709 4.550 -0.000 0.000 0.250 59 Y C 0.756 176.706 175.900 0.082 0.000 1.155 59 Y CA -0.512 57.625 58.100 0.062 0.000 1.249 59 Y CB -0.291 38.187 38.460 0.030 0.000 1.146 59 Y HN -0.077 nan 8.280 nan 0.000 0.524 60 N N 0.839 119.611 118.700 0.120 0.000 2.735 60 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 60 N C -0.791 174.767 175.510 0.079 0.000 1.083 60 N CA -0.095 53.012 53.050 0.096 0.000 0.703 60 N CB -0.931 37.634 38.487 0.130 0.000 1.005 60 N HN 0.250 nan 8.380 nan 0.000 0.550 61 I N 1.939 122.471 120.570 -0.065 0.000 2.363 61 I HA 0.052 4.222 4.170 -0.000 0.000 0.292 61 I C 0.818 176.858 176.117 -0.129 0.000 1.075 61 I CA -0.034 61.087 61.300 -0.299 0.000 1.333 61 I CB 1.066 38.744 38.000 -0.538 0.000 1.415 61 I HN 0.245 nan 8.210 nan 0.000 0.502 62 Q N 5.628 125.394 119.800 -0.058 0.000 2.166 62 Q HA 0.339 4.679 4.340 -0.000 0.000 0.226 62 Q C -0.368 175.600 176.000 -0.053 0.000 0.989 62 Q CA -0.730 55.057 55.803 -0.026 0.000 0.966 62 Q CB 0.729 29.482 28.738 0.025 0.000 1.173 62 Q HN 0.436 nan 8.270 nan 0.000 0.509 63 K N 1.149 121.522 120.400 -0.045 0.000 2.489 63 K HA -0.042 4.278 4.320 -0.000 0.000 0.278 63 K C -0.347 176.218 176.600 -0.059 0.000 1.000 63 K CA 0.629 56.872 56.287 -0.073 0.000 1.012 63 K CB 0.158 32.627 32.500 -0.052 0.000 0.903 63 K HN 0.704 nan 8.250 nan 0.000 0.485 64 E N -0.134 119.972 120.200 -0.157 0.000 2.868 64 E HA -0.215 4.135 4.350 -0.000 0.000 0.278 64 E C -1.165 175.479 176.600 0.073 0.000 1.009 64 E CA 0.655 56.960 56.400 -0.159 0.000 0.856 64 E CB -2.156 27.602 29.700 0.097 0.000 1.428 64 E HN 0.584 nan 8.360 nan 0.000 0.423 65 S N 0.212 115.911 115.700 -0.002 0.000 2.600 65 S HA 0.351 4.821 4.470 -0.000 0.000 0.265 65 S C 0.206 174.925 174.600 0.197 0.000 1.325 65 S CA 0.278 58.551 58.200 0.121 0.000 1.002 65 S CB 1.575 64.770 63.200 -0.007 0.000 0.921 65 S HN 0.318 nan 8.310 nan 0.000 0.554 66 T N 2.915 117.603 114.554 0.224 0.000 2.912 66 T HA 0.411 4.761 4.350 -0.000 0.000 0.326 66 T C -0.038 174.619 174.700 -0.070 0.000 1.080 66 T CA -0.423 61.755 62.100 0.130 0.000 1.000 66 T CB -0.115 68.788 68.868 0.059 0.000 1.008 66 T HN 0.316 nan 8.240 nan 0.000 0.473 67 L N 2.653 123.835 121.223 -0.068 0.000 2.454 67 L HA 0.564 4.904 4.340 -0.000 0.000 0.256 67 L C 0.104 176.820 176.870 -0.256 0.000 1.136 67 L CA -1.005 53.778 54.840 -0.096 0.000 0.804 67 L CB 0.386 42.433 42.059 -0.020 0.000 1.181 67 L HN 0.614 nan 8.230 nan 0.000 0.469 68 H N 0.291 119.408 119.070 0.078 0.000 2.529 68 H HA 0.441 4.997 4.556 0.000 0.000 0.348 68 H C -0.770 174.578 175.328 0.033 0.000 1.079 68 H CA -0.594 55.483 56.048 0.049 0.000 1.198 68 H CB 2.151 31.935 29.762 0.037 0.000 1.521 68 H HN 0.359 nan 8.280 nan 0.000 0.514 69 L N 4.374 125.683 121.223 0.144 0.000 2.292 69 L HA 0.485 4.825 4.340 -0.000 0.000 0.284 69 L C -1.023 175.890 176.870 0.072 0.000 1.065 69 L CA -0.736 54.154 54.840 0.083 0.000 0.806 69 L CB 0.522 42.618 42.059 0.062 0.000 1.175 69 L HN 0.429 nan 8.230 nan 0.000 0.431 70 V N 5.488 125.432 119.914 0.050 0.000 2.709 70 V HA 0.334 4.454 4.120 -0.000 0.000 0.308 70 V C -0.376 175.732 176.094 0.023 0.000 1.062 70 V CA -0.733 61.585 62.300 0.031 0.000 0.901 70 V CB 2.056 33.892 31.823 0.022 0.000 1.003 70 V HN 0.567 nan 8.190 nan 0.000 0.425 71 L N 4.045 125.278 121.223 0.017 0.000 2.292 71 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 71 L C 0.440 177.316 176.870 0.010 0.000 1.065 71 L CA -0.143 54.705 54.840 0.014 0.000 0.806 71 L CB 1.011 43.078 42.059 0.013 0.000 1.175 71 L HN 0.735 nan 8.230 nan 0.000 0.431 72 R N 4.460 124.966 120.500 0.011 0.000 2.351 72 R HA 0.164 4.504 4.340 -0.000 0.000 0.318 72 R C 0.251 176.556 176.300 0.007 0.000 1.055 72 R CA -0.229 55.876 56.100 0.009 0.000 0.968 72 R CB 0.376 30.682 30.300 0.010 0.000 0.974 72 R HN 0.734 nan 8.270 nan 0.000 0.439 73 L N 4.179 125.405 121.223 0.005 0.000 2.446 73 L HA 0.187 4.527 4.340 -0.000 0.000 0.219 73 L C 0.542 177.414 176.870 0.004 0.000 1.116 73 L CA 0.849 55.692 54.840 0.004 0.000 0.844 73 L CB -1.666 40.395 42.059 0.002 0.000 0.970 73 L HN 0.778 nan 8.230 nan 0.000 0.457 74 R N -2.222 118.281 120.500 0.005 0.000 3.247 74 R HA 0.547 4.887 4.340 -0.000 0.000 0.272 74 R C 0.041 176.345 176.300 0.005 0.000 0.916 74 R CA 0.047 56.150 56.100 0.005 0.000 0.799 74 R CB -0.165 30.137 30.300 0.004 0.000 1.579 74 R HN -0.157 nan 8.270 nan 0.000 0.469 75 G N -1.619 107.184 108.800 0.005 0.000 4.332 75 G HA2 0.449 4.409 3.960 -0.000 0.000 0.198 75 G HA3 0.449 4.409 3.960 -0.000 0.000 0.198 75 G C 0.414 175.318 174.900 0.006 0.000 1.460 75 G CA 0.382 45.486 45.100 0.006 0.000 0.900 75 G HN 1.852 nan 8.290 nan 0.000 0.325 76 G N 0.000 108.804 108.800 0.006 0.000 5.446 76 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 76 G CA 0.000 45.104 45.100 0.006 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925