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 3c0r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 176.235 176.300 -0.109 0.000 0.000 1 M CA 0.000 55.253 55.300 -0.079 0.000 0.000 1 M CB 0.000 32.565 32.600 -0.058 0.000 0.000 2 Q N 2.773 122.512 119.800 -0.101 0.000 2.256 2 Q HA 0.357 4.697 4.340 -0.000 0.000 0.281 2 Q C 0.329 176.157 176.000 -0.286 0.000 1.162 2 Q CA 0.488 56.225 55.803 -0.111 0.000 0.943 2 Q CB -0.449 28.272 28.738 -0.029 0.000 1.195 2 Q HN 0.662 nan 8.270 nan 0.000 0.403 3 I N -1.567 118.845 120.570 -0.262 0.000 3.223 3 I HA 0.682 4.852 4.170 -0.000 0.000 0.317 3 I C -0.844 175.106 176.117 -0.278 0.000 1.050 3 I CA -1.308 59.745 61.300 -0.411 0.000 1.069 3 I CB 0.950 38.819 38.000 -0.219 0.000 1.406 3 I HN 0.340 nan 8.210 nan 0.000 0.596 4 F N 1.274 121.208 119.950 -0.027 0.000 2.551 4 F HA 0.653 5.180 4.527 0.000 0.000 0.316 4 F C -0.376 175.394 175.800 -0.050 0.000 1.089 4 F CA -1.236 56.744 58.000 -0.034 0.000 0.915 4 F CB 1.889 40.868 39.000 -0.035 0.000 1.186 4 F HN 0.113 nan 8.300 nan 0.000 0.456 5 V N 2.262 122.269 119.914 0.155 0.000 2.444 5 V HA 0.443 4.562 4.120 -0.000 0.000 0.294 5 V C -0.385 175.707 176.094 -0.002 0.000 1.022 5 V CA -1.117 61.208 62.300 0.043 0.000 0.850 5 V CB 1.626 33.471 31.823 0.037 0.000 0.992 5 V HN 0.689 nan 8.190 nan 0.000 0.426 6 K N 3.170 123.519 120.400 -0.084 0.000 2.159 6 K HA 0.680 5.000 4.320 -0.000 0.000 0.266 6 K C 0.123 176.718 176.600 -0.008 0.000 0.975 6 K CA -0.259 55.980 56.287 -0.081 0.000 0.865 6 K CB 1.446 33.843 32.500 -0.172 0.000 1.087 6 K HN 0.910 nan 8.250 nan 0.000 0.446 7 T N 0.719 115.282 114.554 0.015 0.000 2.945 7 T HA 0.288 4.638 4.350 -0.000 0.000 0.286 7 T C 1.266 175.994 174.700 0.047 0.000 1.025 7 T CA -0.964 61.158 62.100 0.037 0.000 1.039 7 T CB 0.849 69.728 68.868 0.019 0.000 1.068 7 T HN 0.566 nan 8.240 nan 0.000 0.497 8 L N 1.168 122.419 121.223 0.048 0.000 2.549 8 L HA 0.010 4.350 4.340 -0.000 0.000 0.230 8 L C 2.280 179.163 176.870 0.023 0.000 1.162 8 L CA 1.216 56.078 54.840 0.038 0.000 0.834 8 L CB -0.800 41.276 42.059 0.029 0.000 0.947 8 L HN 0.966 nan 8.230 nan 0.000 0.452 9 T N -4.422 110.142 114.554 0.017 0.000 3.186 9 T HA 0.336 4.686 4.350 -0.000 0.000 0.257 9 T C 1.339 176.041 174.700 0.003 0.000 1.029 9 T CA 0.281 62.386 62.100 0.008 0.000 0.916 9 T CB 0.678 69.549 68.868 0.006 0.000 1.041 9 T HN 0.398 nan 8.240 nan 0.000 0.562 10 G N 1.448 110.251 108.800 0.005 0.000 2.162 10 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.260 10 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.260 10 G C -0.072 174.818 174.900 -0.018 0.000 0.976 10 G CA 0.301 45.398 45.100 -0.004 0.000 0.655 10 G HN 0.803 nan 8.290 nan 0.000 0.533 11 K N 0.930 121.320 120.400 -0.016 0.000 2.183 11 K HA 0.565 4.885 4.320 -0.000 0.000 0.274 11 K C -0.474 176.102 176.600 -0.040 0.000 1.009 11 K CA -0.189 56.081 56.287 -0.028 0.000 0.888 11 K CB 0.661 33.150 32.500 -0.018 0.000 1.078 11 K HN 0.041 nan 8.250 nan 0.000 0.459 12 T N 4.914 119.425 114.554 -0.070 0.000 2.770 12 T HA 0.324 4.674 4.350 -0.000 0.000 0.283 12 T C -0.393 174.254 174.700 -0.089 0.000 0.988 12 T CA -0.605 61.437 62.100 -0.097 0.000 0.957 12 T CB 0.568 69.325 68.868 -0.185 0.000 0.930 12 T HN 0.532 nan 8.240 nan 0.000 0.443 13 I N 2.771 123.326 120.570 -0.024 0.000 2.437 13 I HA 0.418 4.588 4.170 -0.000 0.000 0.298 13 I C -0.481 175.698 176.117 0.103 0.000 0.984 13 I CA -0.444 60.865 61.300 0.015 0.000 1.214 13 I CB 1.449 39.465 38.000 0.026 0.000 1.365 13 I HN 0.489 nan 8.210 nan 0.000 0.469 14 T N 7.819 122.445 114.554 0.121 0.000 2.788 14 T HA 0.429 4.779 4.350 -0.000 0.000 0.296 14 T C 0.410 175.204 174.700 0.157 0.000 1.009 14 T CA -0.357 61.907 62.100 0.275 0.000 0.949 14 T CB 0.736 69.762 68.868 0.263 0.000 0.946 14 T HN 0.381 nan 8.240 nan 0.000 0.453 15 L N 1.865 123.162 121.223 0.124 0.000 3.011 15 L HA 0.703 5.043 4.340 -0.000 0.000 0.185 15 L C 0.369 177.254 176.870 0.025 0.000 1.457 15 L CA -0.726 54.144 54.840 0.051 0.000 1.482 15 L CB 0.320 42.394 42.059 0.025 0.000 2.432 15 L HN 0.458 nan 8.230 nan 0.000 0.546 16 E N 0.427 120.627 120.200 -0.000 0.000 2.683 16 E HA 0.277 4.626 4.350 -0.000 0.000 0.389 16 E C -1.396 175.192 176.600 -0.021 0.000 1.040 16 E CA -0.275 56.117 56.400 -0.014 0.000 0.739 16 E CB 0.578 30.277 29.700 -0.002 0.000 1.597 16 E HN 0.332 nan 8.360 nan 0.000 0.381 17 V N -0.044 119.849 119.914 -0.036 0.000 3.193 17 V HA 0.840 4.960 4.120 -0.000 0.000 0.320 17 V C -0.126 175.946 176.094 -0.037 0.000 1.112 17 V CA -0.637 61.643 62.300 -0.034 0.000 1.026 17 V CB 1.962 33.760 31.823 -0.042 0.000 1.128 17 V HN 0.369 nan 8.190 nan 0.000 0.452 18 E N 1.218 121.399 120.200 -0.031 0.000 2.238 18 E HA 0.428 4.778 4.350 -0.000 0.000 0.267 18 E C -2.258 174.322 176.600 -0.034 0.000 0.887 18 E CA -2.178 54.203 56.400 -0.032 0.000 0.769 18 E CB 1.950 31.636 29.700 -0.024 0.000 1.187 18 E HN 0.446 nan 8.360 nan 0.000 0.416 19 P HA -0.222 nan 4.420 nan 0.000 0.218 19 P C 1.190 178.468 177.300 -0.037 0.000 1.150 19 P CA 1.718 64.793 63.100 -0.042 0.000 0.841 19 P CB 0.236 31.912 31.700 -0.040 0.000 0.784 20 S N -2.714 112.968 115.700 -0.031 0.000 2.489 20 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 20 S C 0.656 175.243 174.600 -0.022 0.000 0.995 20 S CA 0.065 58.248 58.200 -0.028 0.000 0.934 20 S CB -0.998 62.188 63.200 -0.024 0.000 0.771 20 S HN 0.053 nan 8.310 nan 0.000 0.522 21 D N 3.863 124.252 120.400 -0.019 0.000 2.533 21 D HA 0.151 4.790 4.640 -0.000 0.000 0.236 21 D C 0.996 177.295 176.300 -0.002 0.000 1.137 21 D CA 0.688 54.682 54.000 -0.011 0.000 0.867 21 D CB 0.868 41.661 40.800 -0.012 0.000 1.170 21 D HN 0.545 nan 8.370 nan 0.000 0.474 22 T N -0.525 114.032 114.554 0.004 0.000 2.689 22 T HA 0.144 4.494 4.350 -0.000 0.000 0.308 22 T C 1.718 176.438 174.700 0.034 0.000 1.021 22 T CA -0.746 61.364 62.100 0.017 0.000 0.973 22 T CB 0.631 69.508 68.868 0.015 0.000 1.113 22 T HN 0.169 nan 8.240 nan 0.000 0.522 23 I N 0.182 120.785 120.570 0.055 0.000 2.406 23 I HA -0.008 4.162 4.170 -0.000 0.000 0.249 23 I C 2.615 178.754 176.117 0.036 0.000 1.122 23 I CA 1.108 62.444 61.300 0.060 0.000 1.431 23 I CB -1.418 36.639 38.000 0.095 0.000 1.087 23 I HN 0.777 nan 8.210 nan 0.000 0.424 24 E N 1.174 121.393 120.200 0.031 0.000 2.058 24 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 24 E C 1.923 178.533 176.600 0.016 0.000 0.997 24 E CA 1.370 57.783 56.400 0.022 0.000 0.801 24 E CB -0.035 29.676 29.700 0.018 0.000 0.746 24 E HN 0.418 nan 8.360 nan 0.000 0.450 25 N N 0.209 118.917 118.700 0.014 0.000 2.061 25 N HA -0.171 4.569 4.740 -0.000 0.000 0.193 25 N C 1.878 177.393 175.510 0.008 0.000 1.030 25 N CA 1.171 54.226 53.050 0.009 0.000 0.856 25 N CB -0.590 37.900 38.487 0.005 0.000 1.023 25 N HN 0.021 nan 8.380 nan 0.000 0.424 26 V N 1.364 121.284 119.914 0.010 0.000 2.343 26 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 26 V C 2.168 178.268 176.094 0.011 0.000 1.051 26 V CA 1.564 63.869 62.300 0.008 0.000 1.036 26 V CB -0.362 31.465 31.823 0.006 0.000 0.654 26 V HN 0.343 nan 8.190 nan 0.000 0.451 27 K N 0.146 120.554 120.400 0.014 0.000 2.057 27 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 27 K C 2.302 178.910 176.600 0.013 0.000 1.050 27 K CA 1.325 57.621 56.287 0.015 0.000 0.935 27 K CB -0.385 32.126 32.500 0.017 0.000 0.715 27 K HN 0.462 nan 8.250 nan 0.000 0.439 28 A N 1.887 124.714 122.820 0.011 0.000 1.972 28 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 28 A C 1.830 179.419 177.584 0.009 0.000 1.169 28 A CA 1.417 53.460 52.037 0.009 0.000 0.635 28 A CB -0.230 18.775 19.000 0.008 0.000 0.810 28 A HN 0.185 nan 8.150 nan 0.000 0.446 29 K N -0.404 120.001 120.400 0.009 0.000 2.057 29 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 29 K C 1.742 178.349 176.600 0.011 0.000 1.050 29 K CA 1.412 57.705 56.287 0.009 0.000 0.935 29 K CB -0.332 32.173 32.500 0.007 0.000 0.715 29 K HN 0.521 nan 8.250 nan 0.000 0.439 30 I N 1.327 121.904 120.570 0.013 0.000 2.286 30 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 30 I C 2.783 178.908 176.117 0.012 0.000 1.115 30 I CA 1.190 62.499 61.300 0.014 0.000 1.392 30 I CB -0.267 37.743 38.000 0.016 0.000 1.065 30 I HN 0.297 nan 8.210 nan 0.000 0.418 31 Q N 1.004 120.811 119.800 0.011 0.000 2.135 31 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 31 Q C 1.629 177.634 176.000 0.008 0.000 0.981 31 Q CA 1.953 57.762 55.803 0.009 0.000 0.856 31 Q CB 0.076 28.819 28.738 0.009 0.000 0.902 31 Q HN 0.427 nan 8.270 nan 0.000 0.425 32 D N 0.080 120.485 120.400 0.008 0.000 2.097 32 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 32 D C 1.640 177.945 176.300 0.008 0.000 0.984 32 D CA 1.168 55.173 54.000 0.008 0.000 0.826 32 D CB 0.056 40.861 40.800 0.007 0.000 0.973 32 D HN 0.235 nan 8.370 nan 0.000 0.460 33 K N 0.042 120.448 120.400 0.010 0.000 2.005 33 K HA -0.023 4.296 4.320 -0.000 0.000 0.206 33 K C 1.672 178.277 176.600 0.008 0.000 1.044 33 K CA 0.780 57.073 56.287 0.010 0.000 0.942 33 K CB 0.250 32.758 32.500 0.014 0.000 0.727 33 K HN -0.036 nan 8.250 nan 0.000 0.439 34 E N -0.691 119.514 120.200 0.009 0.000 2.447 34 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 34 E C 0.579 177.183 176.600 0.007 0.000 1.028 34 E CA 0.438 56.843 56.400 0.008 0.000 0.876 34 E CB 0.781 30.486 29.700 0.009 0.000 0.885 34 E HN 0.486 nan 8.360 nan 0.000 0.500 35 G N 2.124 110.929 108.800 0.007 0.000 2.272 35 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 35 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 35 G C 0.061 174.965 174.900 0.007 0.000 1.067 35 G CA 0.305 45.409 45.100 0.006 0.000 0.902 35 G HN 0.233 nan 8.290 nan 0.000 0.500 36 I N 0.556 121.131 120.570 0.008 0.000 2.418 36 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 36 I C -2.235 173.888 176.117 0.009 0.000 1.008 36 I CA -2.700 58.605 61.300 0.009 0.000 1.104 36 I CB 2.454 40.460 38.000 0.011 0.000 1.264 36 I HN -0.137 nan 8.210 nan 0.000 0.438 37 P HA 0.124 nan 4.420 nan 0.000 0.268 37 P C -2.145 175.161 177.300 0.010 0.000 1.204 37 P CA -1.174 61.931 63.100 0.009 0.000 0.768 37 P CB 0.162 31.867 31.700 0.008 0.000 0.842 38 P HA -0.210 nan 4.420 nan 0.000 0.218 38 P C 1.001 178.309 177.300 0.013 0.000 1.146 38 P CA 1.489 64.596 63.100 0.013 0.000 0.813 38 P CB -0.185 31.522 31.700 0.012 0.000 0.778 39 D N -1.387 119.020 120.400 0.012 0.000 2.317 39 D HA -0.131 4.509 4.640 -0.000 0.000 0.211 39 D C 1.258 177.565 176.300 0.012 0.000 0.966 39 D CA 0.852 54.859 54.000 0.012 0.000 0.876 39 D CB -0.485 40.321 40.800 0.010 0.000 0.927 39 D HN 0.178 nan 8.370 nan 0.000 0.519 40 Q N 0.140 119.947 119.800 0.011 0.000 2.319 40 Q HA 0.149 4.489 4.340 -0.000 0.000 0.202 40 Q C 0.106 176.114 176.000 0.014 0.000 0.896 40 Q CA 0.146 55.956 55.803 0.011 0.000 0.942 40 Q CB 0.686 29.430 28.738 0.010 0.000 1.083 40 Q HN 0.539 nan 8.270 nan 0.000 0.510 41 Q N 0.804 120.613 119.800 0.015 0.000 2.278 41 Q HA 0.412 4.751 4.340 -0.000 0.000 0.257 41 Q C -0.539 175.472 176.000 0.019 0.000 0.928 41 Q CA -0.155 55.658 55.803 0.018 0.000 0.932 41 Q CB 1.488 30.237 28.738 0.018 0.000 1.221 41 Q HN -0.050 nan 8.270 nan 0.000 0.434 42 R N 2.316 122.828 120.500 0.021 0.000 2.387 42 R HA 0.480 4.820 4.340 -0.000 0.000 0.314 42 R C -0.868 175.449 176.300 0.028 0.000 0.958 42 R CA -0.479 55.634 56.100 0.022 0.000 0.846 42 R CB 1.203 31.514 30.300 0.019 0.000 1.147 42 R HN 0.433 nan 8.270 nan 0.000 0.447 43 L N 5.130 126.367 121.223 0.023 0.000 2.296 43 L HA 0.544 4.884 4.340 -0.000 0.000 0.286 43 L C -0.460 176.422 176.870 0.020 0.000 1.023 43 L CA -0.587 54.270 54.840 0.027 0.000 0.812 43 L CB 1.367 43.432 42.059 0.010 0.000 1.223 43 L HN 0.488 nan 8.230 nan 0.000 0.421 44 I N 3.250 123.860 120.570 0.067 0.000 2.509 44 I HA 0.451 4.621 4.170 -0.000 0.000 0.293 44 I C -1.098 175.119 176.117 0.166 0.000 1.020 44 I CA -0.574 60.764 61.300 0.064 0.000 1.088 44 I CB 2.206 40.228 38.000 0.037 0.000 1.267 44 I HN 0.376 nan 8.210 nan 0.000 0.430 45 F N 4.918 124.814 119.950 -0.090 0.000 2.596 45 F HA 0.610 5.137 4.527 -0.000 0.000 0.311 45 F C 0.463 176.228 175.800 -0.059 0.000 1.116 45 F CA -0.359 57.605 58.000 -0.061 0.000 0.957 45 F CB 1.869 40.776 39.000 -0.154 0.000 1.250 45 F HN 0.646 nan 8.300 nan 0.000 0.444 46 A N 3.490 125.821 122.820 -0.815 0.000 2.799 46 A HA 0.102 4.422 4.320 -0.000 0.000 0.287 46 A C 1.726 179.182 177.584 -0.214 0.000 1.484 46 A CA 1.605 53.314 52.037 -0.548 0.000 0.813 46 A CB -2.272 16.467 19.000 -0.436 0.000 1.009 46 A HN 2.779 nan 8.150 nan 0.000 0.545 47 G N -2.078 106.617 108.800 -0.176 0.000 2.189 47 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.267 47 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.267 47 G C 0.160 175.028 174.900 -0.054 0.000 0.975 47 G CA 1.285 46.322 45.100 -0.105 0.000 0.644 47 G HN 1.168 nan 8.290 nan 0.000 0.537 48 K N 0.302 120.680 120.400 -0.037 0.000 2.258 48 K HA 0.438 4.758 4.320 -0.000 0.000 0.284 48 K C 0.312 176.898 176.600 -0.023 0.000 1.051 48 K CA -0.395 55.892 56.287 0.000 0.000 0.923 48 K CB 0.880 33.407 32.500 0.045 0.000 1.046 48 K HN 0.142 nan 8.250 nan 0.000 0.474 49 Q N 3.592 123.391 119.800 -0.001 0.000 2.381 49 Q HA 0.128 4.467 4.340 -0.000 0.000 0.243 49 Q C -0.799 175.205 176.000 0.007 0.000 1.154 49 Q CA 0.044 55.847 55.803 -0.000 0.000 0.899 49 Q CB 0.020 28.766 28.738 0.012 0.000 1.396 49 Q HN 0.422 nan 8.270 nan 0.000 0.485 50 L N 2.435 123.632 121.223 -0.044 0.000 2.485 50 L HA 0.139 4.479 4.340 -0.000 0.000 0.275 50 L C 0.309 177.222 176.870 0.072 0.000 1.207 50 L CA 0.265 55.076 54.840 -0.049 0.000 0.855 50 L CB 0.371 42.304 42.059 -0.210 0.000 1.114 50 L HN 0.497 nan 8.230 nan 0.000 0.485 51 E N 1.160 121.466 120.200 0.176 0.000 2.166 51 E HA 0.101 4.451 4.350 -0.000 0.000 0.275 51 E C -0.179 176.493 176.600 0.120 0.000 0.941 51 E CA -0.690 55.787 56.400 0.129 0.000 0.784 51 E CB 1.683 31.457 29.700 0.123 0.000 1.115 51 E HN 0.464 nan 8.360 nan 0.000 0.399 52 D N 2.754 123.199 120.400 0.074 0.000 2.149 52 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 52 D C 1.849 178.180 176.300 0.051 0.000 1.001 52 D CA 1.524 55.559 54.000 0.058 0.000 0.849 52 D CB -0.182 40.641 40.800 0.038 0.000 0.939 52 D HN 0.717 nan 8.370 nan 0.000 0.449 53 G N 0.417 109.243 108.800 0.043 0.000 2.484 53 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 53 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 53 G C 1.051 175.959 174.900 0.014 0.000 1.130 53 G CA 0.061 45.175 45.100 0.024 0.000 0.784 53 G HN 0.072 nan 8.290 nan 0.000 0.543 54 R N 0.379 120.896 120.500 0.029 0.000 2.649 54 R HA 0.383 4.723 4.340 -0.000 0.000 0.270 54 R C 0.769 177.061 176.300 -0.013 0.000 1.105 54 R CA 0.205 56.288 56.100 -0.027 0.000 1.193 54 R CB 0.131 30.390 30.300 -0.069 0.000 1.120 54 R HN 0.288 nan 8.270 nan 0.000 0.561 55 T N -3.059 111.442 114.554 -0.088 0.000 2.919 55 T HA 0.382 4.732 4.350 -0.000 0.000 0.282 55 T C 1.635 176.316 174.700 -0.032 0.000 1.020 55 T CA -0.901 61.171 62.100 -0.045 0.000 0.994 55 T CB 0.675 69.507 68.868 -0.061 0.000 1.180 55 T HN 0.380 nan 8.240 nan 0.000 0.566 56 L N 0.842 122.066 121.223 0.001 0.000 2.217 56 L HA -0.014 4.326 4.340 -0.000 0.000 0.211 56 L C 3.071 179.914 176.870 -0.044 0.000 1.107 56 L CA 1.284 56.136 54.840 0.019 0.000 0.783 56 L CB -0.610 41.435 42.059 -0.023 0.000 0.919 56 L HN 0.930 nan 8.230 nan 0.000 0.442 57 S N -0.815 114.839 115.700 -0.076 0.000 2.423 57 S HA -0.158 4.311 4.470 -0.000 0.000 0.231 57 S C 1.207 175.733 174.600 -0.123 0.000 1.014 57 S CA 1.166 59.317 58.200 -0.082 0.000 0.965 57 S CB -0.386 62.773 63.200 -0.069 0.000 0.785 57 S HN 0.402 nan 8.310 nan 0.000 0.495 58 D N 0.022 120.283 120.400 -0.231 0.000 2.336 58 D HA 0.086 4.726 4.640 -0.000 0.000 0.229 58 D C -0.246 175.753 176.300 -0.502 0.000 1.061 58 D CA 0.444 54.221 54.000 -0.372 0.000 0.875 58 D CB -0.237 40.260 40.800 -0.505 0.000 0.904 58 D HN 0.583 nan 8.370 nan 0.000 0.525 59 Y N 0.437 120.697 120.300 -0.066 0.000 2.738 59 Y HA 0.078 4.628 4.550 -0.000 0.000 0.249 59 Y C 0.468 176.244 175.900 -0.206 0.000 1.153 59 Y CA -1.279 56.750 58.100 -0.117 0.000 1.165 59 Y CB -0.746 37.597 38.460 -0.195 0.000 1.235 59 Y HN -0.056 nan 8.280 nan 0.000 0.559 60 N N 0.483 119.179 118.700 -0.006 0.000 2.701 60 N HA -0.228 4.512 4.740 -0.000 0.000 0.252 60 N C -0.874 174.577 175.510 -0.098 0.000 1.002 60 N CA 0.642 53.677 53.050 -0.024 0.000 0.758 60 N CB -1.418 37.097 38.487 0.046 0.000 0.937 60 N HN 0.276 nan 8.380 nan 0.000 0.538 61 I N 0.343 120.816 120.570 -0.162 0.000 2.322 61 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 61 I C 0.846 176.886 176.117 -0.130 0.000 1.060 61 I CA -0.028 61.141 61.300 -0.218 0.000 1.309 61 I CB 0.601 38.439 38.000 -0.270 0.000 1.415 61 I HN 0.373 nan 8.210 nan 0.000 0.492 62 Q N 5.754 125.491 119.800 -0.106 0.000 2.359 62 Q HA 0.379 4.719 4.340 -0.000 0.000 0.275 62 Q C -0.700 175.226 176.000 -0.124 0.000 1.082 62 Q CA -0.784 54.965 55.803 -0.091 0.000 0.849 62 Q CB 1.523 30.229 28.738 -0.053 0.000 1.377 62 Q HN 0.375 nan 8.270 nan 0.000 0.452 63 K N 2.176 122.498 120.400 -0.129 0.000 2.454 63 K HA -0.244 4.076 4.320 -0.000 0.000 0.261 63 K C -0.616 175.847 176.600 -0.228 0.000 1.053 63 K CA 1.634 57.812 56.287 -0.181 0.000 1.159 63 K CB -0.206 32.225 32.500 -0.115 0.000 0.786 63 K HN 0.718 nan 8.250 nan 0.000 0.485 64 E N -0.230 119.694 120.200 -0.460 0.000 2.868 64 E HA -0.219 4.131 4.350 -0.000 0.000 0.278 64 E C -0.761 175.729 176.600 -0.184 0.000 1.009 64 E CA 0.449 56.554 56.400 -0.492 0.000 0.856 64 E CB -0.905 28.701 29.700 -0.157 0.000 1.428 64 E HN 0.489 nan 8.360 nan 0.000 0.423 65 S N 0.603 116.202 115.700 -0.169 0.000 2.474 65 S HA 0.222 4.692 4.470 -0.000 0.000 0.276 65 S C -0.010 174.608 174.600 0.029 0.000 1.227 65 S CA -0.104 58.089 58.200 -0.012 0.000 1.050 65 S CB 0.880 64.034 63.200 -0.078 0.000 0.939 65 S HN 0.183 nan 8.310 nan 0.000 0.490 66 T N 6.634 121.298 114.554 0.183 0.000 2.744 66 T HA 0.449 4.799 4.350 -0.000 0.000 0.291 66 T C -0.471 174.338 174.700 0.182 0.000 0.957 66 T CA -0.367 61.819 62.100 0.143 0.000 1.002 66 T CB 0.353 69.275 68.868 0.090 0.000 0.919 66 T HN 0.356 nan 8.240 nan 0.000 0.468 67 L N 3.364 124.636 121.223 0.082 0.000 2.358 67 L HA 0.521 4.860 4.340 -0.000 0.000 0.268 67 L C -0.013 176.803 176.870 -0.090 0.000 1.032 67 L CA -0.626 54.285 54.840 0.119 0.000 0.805 67 L CB 0.828 42.931 42.059 0.074 0.000 1.253 67 L HN 0.626 nan 8.230 nan 0.000 0.452 68 H N 0.827 119.949 119.070 0.086 0.000 2.466 68 H HA 0.611 5.167 4.556 -0.000 0.000 0.338 68 H C -1.014 174.333 175.328 0.032 0.000 1.091 68 H CA -0.564 55.513 56.048 0.048 0.000 1.207 68 H CB 1.665 31.441 29.762 0.025 0.000 1.466 68 H HN 0.329 nan 8.280 nan 0.000 0.493 69 L N 4.265 125.558 121.223 0.117 0.000 2.287 69 L HA 0.548 4.888 4.340 -0.000 0.000 0.287 69 L C -1.294 175.618 176.870 0.069 0.000 1.022 69 L CA -0.485 54.398 54.840 0.073 0.000 0.814 69 L CB 0.883 42.969 42.059 0.044 0.000 1.217 69 L HN 0.463 nan 8.230 nan 0.000 0.420 70 V N 6.088 126.034 119.914 0.053 0.000 2.588 70 V HA 0.467 4.587 4.120 -0.000 0.000 0.304 70 V C 0.105 176.214 176.094 0.026 0.000 1.042 70 V CA -0.697 61.625 62.300 0.037 0.000 0.877 70 V CB 1.795 33.636 31.823 0.029 0.000 0.996 70 V HN 0.650 nan 8.190 nan 0.000 0.425 71 L N 3.836 125.071 121.223 0.020 0.000 2.416 71 L HA 0.584 4.924 4.340 -0.000 0.000 0.262 71 L C 1.209 178.086 176.870 0.013 0.000 1.093 71 L CA -0.618 54.231 54.840 0.016 0.000 0.801 71 L CB 1.146 43.214 42.059 0.014 0.000 1.191 71 L HN 0.660 nan 8.230 nan 0.000 0.459 72 R N 0.623 121.129 120.500 0.011 0.000 1.950 72 R HA 0.308 4.648 4.340 -0.000 0.000 0.200 72 R C 0.282 176.586 176.300 0.007 0.000 1.476 72 R CA -0.211 55.894 56.100 0.009 0.000 1.145 72 R CB -0.284 30.022 30.300 0.009 0.000 0.942 72 R HN 0.432 nan 8.270 nan 0.000 0.484 73 L N 2.351 123.578 121.223 0.007 0.000 3.742 73 L HA -0.251 4.088 4.340 -0.000 0.000 0.431 73 L C -0.516 176.357 176.870 0.005 0.000 1.220 73 L CA 0.160 55.003 54.840 0.006 0.000 0.863 73 L CB -1.374 40.689 42.059 0.006 0.000 1.751 73 L HN 0.321 nan 8.230 nan 0.000 0.922 74 R N 0.390 120.893 120.500 0.005 0.000 2.390 74 R HA 0.608 4.948 4.340 -0.000 0.000 0.291 74 R C 0.672 176.974 176.300 0.004 0.000 1.070 74 R CA 0.542 56.645 56.100 0.004 0.000 1.014 74 R CB 1.387 31.689 30.300 0.004 0.000 1.007 74 R HN 0.273 nan 8.270 nan 0.000 0.466 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925