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 2r5q_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VSIKVGGQIK EALLDTGADD TVIEEIALPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGKK AIGTVLVGPT PVNIIGRNML TQLGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.709 31.700 0.016 0.000 0.726 2 Q N 0.598 120.411 119.800 0.022 0.000 2.322 2 Q HA 0.669 5.009 4.340 0.001 0.000 0.265 2 Q C -1.029 174.990 176.000 0.032 0.000 0.985 2 Q CA -0.663 55.155 55.803 0.025 0.000 0.849 2 Q CB 1.026 29.781 28.738 0.029 0.000 1.274 2 Q HN 0.353 nan 8.270 nan 0.000 0.449 3 I N 3.384 123.970 120.570 0.028 0.000 2.433 3 I HA 0.306 4.477 4.170 0.001 0.000 0.292 3 I C 0.400 176.532 176.117 0.026 0.000 1.001 3 I CA -0.788 60.531 61.300 0.032 0.000 1.119 3 I CB 1.983 39.996 38.000 0.021 0.000 1.289 3 I HN 0.668 nan 8.210 nan 0.000 0.438 4 T N 3.365 117.952 114.554 0.054 0.000 2.874 4 T HA 0.535 4.886 4.350 0.001 0.000 0.281 4 T C 0.402 175.080 174.700 -0.036 0.000 0.994 4 T CA -0.668 61.444 62.100 0.020 0.000 1.015 4 T CB 1.462 70.445 68.868 0.192 0.000 1.028 4 T HN 0.491 nan 8.240 nan 0.000 0.523 5 L N -0.262 120.833 121.223 -0.213 0.000 2.910 5 L HA 0.329 4.669 4.340 0.001 0.000 0.252 5 L C 1.250 178.011 176.870 -0.182 0.000 1.195 5 L CA -0.627 54.105 54.840 -0.180 0.000 1.003 5 L CB -0.301 41.636 42.059 -0.204 0.000 1.328 5 L HN 0.752 nan 8.230 nan 0.000 0.540 6 W N 1.979 123.277 121.300 -0.003 0.000 2.325 6 W HA -0.158 4.504 4.660 0.002 0.000 0.299 6 W C 1.357 177.873 176.519 -0.005 0.000 1.215 6 W CA 0.790 58.132 57.345 -0.004 0.000 1.244 6 W CB -0.048 29.411 29.460 -0.002 0.000 1.140 6 W HN 0.139 nan 8.180 nan 0.000 0.523 7 K N -0.314 120.208 120.400 0.204 0.000 2.395 7 K HA 0.531 4.852 4.320 0.001 0.000 0.245 7 K C -0.232 176.402 176.600 0.057 0.000 1.017 7 K CA -1.065 55.290 56.287 0.113 0.000 0.852 7 K CB 0.968 33.532 32.500 0.107 0.000 1.311 7 K HN -0.277 nan 8.250 nan 0.000 0.452 8 R N 1.403 121.924 120.500 0.035 0.000 2.537 8 R HA 0.016 4.356 4.340 0.001 0.000 0.281 8 R C -1.818 174.492 176.300 0.018 0.000 0.988 8 R CA -0.877 55.233 56.100 0.016 0.000 1.077 8 R CB -0.110 30.197 30.300 0.011 0.000 0.932 8 R HN 0.499 nan 8.270 nan 0.000 0.409 9 P HA 0.057 nan 4.420 nan 0.000 0.225 9 P C -0.573 176.731 177.300 0.007 0.000 1.813 9 P CA 0.153 63.258 63.100 0.009 0.000 1.013 9 P CB 0.051 31.751 31.700 -0.001 0.000 1.961 10 L N 2.058 123.287 121.223 0.010 0.000 2.371 10 L HA 0.426 4.766 4.340 0.001 0.000 0.272 10 L C 0.990 177.865 176.870 0.008 0.000 1.124 10 L CA -0.533 54.311 54.840 0.007 0.000 0.816 10 L CB 1.156 43.219 42.059 0.007 0.000 1.129 10 L HN 0.094 nan 8.230 nan 0.000 0.448 11 V N -0.892 119.025 119.914 0.004 0.000 3.181 11 V HA 0.567 4.687 4.120 0.001 0.000 0.308 11 V C -0.311 175.784 176.094 0.001 0.000 1.214 11 V CA -0.768 61.534 62.300 0.004 0.000 1.053 11 V CB 1.935 33.761 31.823 0.004 0.000 1.069 11 V HN 0.618 nan 8.190 nan 0.000 0.441 12 S N 2.021 117.722 115.700 0.001 0.000 2.499 12 S HA 0.778 5.248 4.470 0.001 0.000 0.279 12 S C -0.210 174.388 174.600 -0.003 0.000 1.219 12 S CA -0.403 57.796 58.200 -0.002 0.000 1.062 12 S CB 0.446 63.645 63.200 -0.002 0.000 0.978 12 S HN 0.987 nan 8.310 nan 0.000 0.489 13 I N 0.443 121.009 120.570 -0.006 0.000 2.785 13 I HA 0.668 4.839 4.170 0.001 0.000 0.302 13 I C -0.789 175.322 176.117 -0.010 0.000 1.069 13 I CA -1.048 60.248 61.300 -0.007 0.000 1.045 13 I CB 1.944 39.939 38.000 -0.009 0.000 1.236 13 I HN 0.373 nan 8.210 nan 0.000 0.429 14 K N 4.699 125.093 120.400 -0.010 0.000 2.389 14 K HA 0.663 4.983 4.320 0.001 0.000 0.261 14 K C -1.830 174.760 176.600 -0.016 0.000 1.014 14 K CA -0.580 55.699 56.287 -0.013 0.000 0.920 14 K CB 1.719 34.214 32.500 -0.010 0.000 1.149 14 K HN 0.637 nan 8.250 nan 0.000 0.444 15 V N 3.129 123.029 119.914 -0.023 0.000 2.841 15 V HA 0.599 4.720 4.120 0.001 0.000 0.310 15 V C 0.242 176.310 176.094 -0.044 0.000 1.090 15 V CA 0.429 62.710 62.300 -0.032 0.000 0.930 15 V CB 1.617 33.419 31.823 -0.035 0.000 1.014 15 V HN 0.975 nan 8.190 nan 0.000 0.425 16 G N 4.027 112.796 108.800 -0.052 0.000 2.305 16 G HA2 0.010 3.971 3.960 0.001 0.000 0.287 16 G HA3 0.010 3.971 3.960 0.001 0.000 0.287 16 G C 1.449 176.321 174.900 -0.046 0.000 1.036 16 G CA 1.088 46.150 45.100 -0.064 0.000 0.887 16 G HN 2.674 nan 8.290 nan 0.000 0.505 17 G N -2.024 106.757 108.800 -0.032 0.000 2.175 17 G HA2 -0.301 3.659 3.960 0.001 0.000 0.265 17 G HA3 -0.301 3.659 3.960 0.001 0.000 0.265 17 G C 0.286 175.172 174.900 -0.023 0.000 0.979 17 G CA 1.354 46.440 45.100 -0.024 0.000 0.663 17 G HN 1.095 nan 8.290 nan 0.000 0.533 18 Q N -0.845 118.938 119.800 -0.028 0.000 2.306 18 Q HA 0.686 5.027 4.340 0.001 0.000 0.265 18 Q C -0.116 175.871 176.000 -0.023 0.000 1.022 18 Q CA -0.867 54.920 55.803 -0.026 0.000 0.853 18 Q CB 1.793 30.511 28.738 -0.034 0.000 1.327 18 Q HN 0.360 nan 8.270 nan 0.000 0.449 19 I N 2.499 123.059 120.570 -0.018 0.000 2.312 19 I HA 0.333 4.503 4.170 0.001 0.000 0.290 19 I C -0.214 175.894 176.117 -0.016 0.000 1.008 19 I CA -0.196 61.095 61.300 -0.015 0.000 1.226 19 I CB 0.783 38.777 38.000 -0.011 0.000 1.371 19 I HN 0.328 nan 8.210 nan 0.000 0.468 20 K N 4.739 125.130 120.400 -0.016 0.000 2.395 20 K HA 0.495 4.816 4.320 0.001 0.000 0.245 20 K C -0.894 175.699 176.600 -0.012 0.000 1.017 20 K CA -0.917 55.361 56.287 -0.016 0.000 0.852 20 K CB 2.467 34.954 32.500 -0.021 0.000 1.311 20 K HN 0.452 nan 8.250 nan 0.000 0.452 21 E N 0.596 120.790 120.200 -0.011 0.000 2.191 21 E HA 0.556 4.907 4.350 0.001 0.000 0.278 21 E C -1.598 174.997 176.600 -0.008 0.000 0.972 21 E CA -0.563 55.832 56.400 -0.007 0.000 0.804 21 E CB 1.499 31.196 29.700 -0.006 0.000 1.110 21 E HN 0.623 nan 8.360 nan 0.000 0.394 22 A N 3.656 126.472 122.820 -0.007 0.000 2.566 22 A HA 0.578 4.899 4.320 0.001 0.000 0.292 22 A C -1.911 175.670 177.584 -0.005 0.000 1.112 22 A CA -0.753 51.279 52.037 -0.007 0.000 0.707 22 A CB 1.379 20.374 19.000 -0.009 0.000 1.302 22 A HN 0.524 nan 8.150 nan 0.000 0.409 23 L N 0.859 122.078 121.223 -0.007 0.000 2.296 23 L HA 0.569 4.910 4.340 0.001 0.000 0.286 23 L C -0.838 176.028 176.870 -0.007 0.000 1.023 23 L CA -0.350 54.486 54.840 -0.006 0.000 0.812 23 L CB 1.065 43.119 42.059 -0.009 0.000 1.223 23 L HN 0.590 nan 8.230 nan 0.000 0.421 24 L N 4.890 126.110 121.223 -0.006 0.000 2.456 24 L HA 0.251 4.591 4.340 0.001 0.000 0.277 24 L C -0.363 176.501 176.870 -0.010 0.000 1.124 24 L CA 0.068 54.904 54.840 -0.006 0.000 0.880 24 L CB 0.116 42.173 42.059 -0.003 0.000 1.192 24 L HN 0.556 nan 8.230 nan 0.000 0.463 25 D N 2.054 122.447 120.400 -0.011 0.000 2.453 25 D HA 0.118 4.758 4.640 0.001 0.000 0.238 25 D C 1.173 177.465 176.300 -0.014 0.000 1.088 25 D CA -0.350 53.641 54.000 -0.016 0.000 0.854 25 D CB 1.606 42.395 40.800 -0.018 0.000 1.076 25 D HN 0.583 nan 8.370 nan 0.000 0.533 26 T N -0.158 114.387 114.554 -0.016 0.000 3.035 26 T HA 0.017 4.367 4.350 0.001 0.000 0.268 26 T C 1.710 176.400 174.700 -0.016 0.000 1.109 26 T CA 0.704 62.796 62.100 -0.013 0.000 1.119 26 T CB 0.105 68.965 68.868 -0.013 0.000 0.900 26 T HN 0.307 nan 8.240 nan 0.000 0.503 27 G N 0.832 109.618 108.800 -0.022 0.000 2.777 27 G HA2 0.466 4.426 3.960 0.001 0.000 0.211 27 G HA3 0.466 4.426 3.960 0.001 0.000 0.211 27 G C 0.540 175.425 174.900 -0.025 0.000 1.149 27 G CA 0.053 45.138 45.100 -0.025 0.000 0.785 27 G HN 0.808 nan 8.290 nan 0.000 0.536 28 A N 0.660 123.467 122.820 -0.022 0.000 2.276 28 A HA 0.501 4.821 4.320 0.001 0.000 0.300 28 A C 0.732 178.308 177.584 -0.013 0.000 1.235 28 A CA -0.432 51.592 52.037 -0.021 0.000 0.867 28 A CB 0.663 19.651 19.000 -0.020 0.000 1.137 28 A HN 0.071 nan 8.150 nan 0.000 0.527 29 D N 1.009 121.401 120.400 -0.013 0.000 2.183 29 D HA -0.036 4.605 4.640 0.001 0.000 0.203 29 D C 0.046 176.347 176.300 0.002 0.000 0.969 29 D CA 1.431 55.429 54.000 -0.004 0.000 0.842 29 D CB 0.254 41.053 40.800 -0.002 0.000 0.957 29 D HN 0.616 nan 8.370 nan 0.000 0.484 30 D N -0.562 119.838 120.400 -0.000 0.000 2.467 30 D HA 0.302 4.942 4.640 0.001 0.000 0.245 30 D C -0.346 175.957 176.300 0.005 0.000 1.038 30 D CA -0.325 53.680 54.000 0.008 0.000 1.038 30 D CB 1.624 42.432 40.800 0.013 0.000 1.278 30 D HN -0.275 nan 8.370 nan 0.000 0.564 31 T N 0.458 115.020 114.554 0.013 0.000 2.779 31 T HA 0.458 4.809 4.350 0.001 0.000 0.280 31 T C -0.710 173.999 174.700 0.014 0.000 0.987 31 T CA -0.563 61.543 62.100 0.010 0.000 0.966 31 T CB 1.257 70.133 68.868 0.012 0.000 0.933 31 T HN 0.137 nan 8.240 nan 0.000 0.442 32 V N 5.922 125.838 119.914 0.004 0.000 2.623 32 V HA 0.619 4.739 4.120 0.001 0.000 0.304 32 V C -1.551 174.540 176.094 -0.006 0.000 1.054 32 V CA -0.875 61.428 62.300 0.004 0.000 0.882 32 V CB 1.233 33.057 31.823 0.001 0.000 1.002 32 V HN 0.718 nan 8.190 nan 0.000 0.424 33 I N 5.399 125.963 120.570 -0.010 0.000 2.603 33 I HA 0.464 4.635 4.170 0.001 0.000 0.300 33 I C 0.596 176.696 176.117 -0.028 0.000 1.017 33 I CA -0.512 60.775 61.300 -0.022 0.000 1.098 33 I CB 1.981 39.961 38.000 -0.034 0.000 1.279 33 I HN 0.895 nan 8.210 nan 0.000 0.437 34 E N 4.520 124.702 120.200 -0.029 0.000 2.447 34 E HA -0.018 4.332 4.350 0.001 0.000 0.259 34 E C -0.523 176.051 176.600 -0.043 0.000 1.196 34 E CA -0.505 55.876 56.400 -0.031 0.000 0.995 34 E CB 0.449 30.132 29.700 -0.028 0.000 0.974 34 E HN 0.307 nan 8.360 nan 0.000 0.465 35 E N 0.647 120.819 120.200 -0.045 0.000 2.900 35 E HA -0.028 4.322 4.350 0.001 0.000 0.259 35 E C -0.201 176.359 176.600 -0.067 0.000 0.918 35 E CA 0.963 57.328 56.400 -0.058 0.000 0.960 35 E CB 0.018 29.688 29.700 -0.050 0.000 0.908 35 E HN 0.477 nan 8.360 nan 0.000 0.511 36 I N 0.392 120.906 120.570 -0.093 0.000 2.842 36 I HA 0.350 4.521 4.170 0.001 0.000 0.297 36 I C -1.323 174.703 176.117 -0.153 0.000 1.380 36 I CA -0.689 60.547 61.300 -0.107 0.000 1.018 36 I CB 1.743 39.678 38.000 -0.109 0.000 1.311 36 I HN 0.446 nan 8.210 nan 0.000 0.439 37 A N 7.859 130.603 122.820 -0.127 0.000 2.404 37 A HA 0.680 5.001 4.320 0.001 0.000 0.273 37 A C -1.090 176.374 177.584 -0.200 0.000 1.144 37 A CA -0.032 51.925 52.037 -0.133 0.000 0.806 37 A CB 0.080 19.039 19.000 -0.070 0.000 1.080 37 A HN 0.617 nan 8.150 nan 0.000 0.509 38 L N 4.328 125.357 121.223 -0.322 0.000 2.388 38 L HA 0.531 4.871 4.340 0.001 0.000 0.264 38 L C -2.068 174.697 176.870 -0.174 0.000 0.998 38 L CA -1.935 52.666 54.840 -0.397 0.000 0.817 38 L CB 2.561 44.088 42.059 -0.887 0.000 1.338 38 L HN 0.591 nan 8.230 nan 0.000 0.414 39 P HA 0.455 nan 4.420 nan 0.000 0.277 39 P C -0.078 177.345 177.300 0.206 0.000 1.240 39 P CA 0.213 63.363 63.100 0.084 0.000 0.798 39 P CB 1.595 33.322 31.700 0.045 0.000 0.979 40 G N 1.310 110.236 108.800 0.210 0.000 2.655 40 G HA2 -0.102 3.859 3.960 0.001 0.000 0.680 40 G HA3 -0.102 3.859 3.960 0.001 0.000 0.680 40 G C -0.900 174.158 174.900 0.263 0.000 1.302 40 G CA -0.921 44.307 45.100 0.214 0.000 0.872 40 G HN 0.713 nan 8.290 nan 0.000 0.540 41 R N -0.374 120.203 120.500 0.129 0.000 2.573 41 R HA 0.661 5.002 4.340 0.001 0.000 0.272 41 R C 0.234 176.487 176.300 -0.079 0.000 1.009 41 R CA -0.238 55.866 56.100 0.006 0.000 1.059 41 R CB 1.323 31.560 30.300 -0.105 0.000 1.112 41 R HN 0.769 nan 8.270 nan 0.000 0.517 42 W N 0.525 121.631 121.300 -0.322 0.000 2.929 42 W HA 0.543 5.204 4.660 0.000 0.000 0.345 42 W C -1.212 175.146 176.519 -0.267 0.000 1.151 42 W CA -1.154 55.884 57.345 -0.512 0.000 1.111 42 W CB 0.721 29.575 29.460 -1.010 0.000 1.449 42 W HN 0.484 nan 8.180 nan 0.000 0.572 43 K N 1.342 121.770 120.400 0.047 0.000 2.371 43 K HA 0.547 4.867 4.320 0.001 0.000 0.251 43 K C -2.812 173.951 176.600 0.271 0.000 0.934 43 K CA -1.866 54.420 56.287 -0.001 0.000 0.798 43 K CB 2.559 35.035 32.500 -0.041 0.000 1.204 43 K HN 0.012 nan 8.250 nan 0.000 0.427 44 P HA 0.093 nan 4.420 nan 0.000 0.271 44 P C -1.302 176.088 177.300 0.149 0.000 1.216 44 P CA -0.175 63.100 63.100 0.292 0.000 0.776 44 P CB 0.993 32.849 31.700 0.260 0.000 0.881 45 K N 2.451 122.928 120.400 0.127 0.000 2.527 45 K HA 0.498 4.819 4.320 0.001 0.000 0.260 45 K C -1.056 175.606 176.600 0.104 0.000 0.937 45 K CA -0.774 55.573 56.287 0.099 0.000 0.826 45 K CB 1.539 34.092 32.500 0.089 0.000 1.359 45 K HN 0.313 nan 8.250 nan 0.000 0.434 46 M N 5.467 125.141 119.600 0.123 0.000 2.205 46 M HA 0.407 4.887 4.480 0.001 0.000 0.344 46 M C -0.341 176.104 176.300 0.242 0.000 1.085 46 M CA -0.693 54.719 55.300 0.187 0.000 1.001 46 M CB 0.737 33.447 32.600 0.183 0.000 1.626 46 M HN 0.560 nan 8.290 nan 0.000 0.442 47 I N -0.028 120.654 120.570 0.186 0.000 2.569 47 I HA 0.992 5.162 4.170 0.001 0.000 0.296 47 I C 0.002 175.998 176.117 -0.201 0.000 1.028 47 I CA -0.738 60.589 61.300 0.046 0.000 1.082 47 I CB 2.170 40.167 38.000 -0.004 0.000 1.264 47 I HN 0.622 nan 8.210 nan 0.000 0.429 48 G N 2.388 110.791 108.800 -0.661 0.000 2.537 48 G HA2 0.865 4.825 3.960 0.001 0.000 0.308 48 G HA3 0.865 4.825 3.960 0.001 0.000 0.308 48 G C -0.692 173.818 174.900 -0.649 0.000 1.237 48 G CA -0.568 43.724 45.100 -1.347 0.000 0.968 48 G HN 1.141 nan 8.290 nan 0.000 0.481 49 G N -1.033 107.466 108.800 -0.503 0.000 2.510 49 G HA2 0.390 4.350 3.960 0.001 0.000 0.277 49 G HA3 0.390 4.350 3.960 0.001 0.000 0.277 49 G C -1.096 173.704 174.900 -0.168 0.000 1.223 49 G CA -0.804 44.143 45.100 -0.254 0.000 0.887 49 G HN 0.570 nan 8.290 nan 0.000 0.485 50 I N 2.076 122.585 120.570 -0.101 0.000 2.668 50 I HA 0.340 4.510 4.170 0.001 0.000 0.285 50 I C 1.675 177.763 176.117 -0.050 0.000 1.168 50 I CA 2.199 63.463 61.300 -0.060 0.000 1.424 50 I CB 0.014 37.987 38.000 -0.044 0.000 1.377 50 I HN 1.626 nan 8.210 nan 0.000 0.560 51 G N 4.222 113.007 108.800 -0.025 0.000 2.232 51 G HA2 -0.027 3.934 3.960 0.001 0.000 0.226 51 G HA3 -0.027 3.934 3.960 0.001 0.000 0.226 51 G C 0.533 175.443 174.900 0.017 0.000 0.996 51 G CA 0.002 45.098 45.100 -0.006 0.000 0.626 51 G HN 1.560 nan 8.290 nan 0.000 0.509 52 G N -1.300 107.503 108.800 0.004 0.000 2.331 52 G HA2 0.431 4.391 3.960 0.001 0.000 0.479 52 G HA3 0.431 4.391 3.960 0.001 0.000 0.479 52 G C -0.692 174.224 174.900 0.026 0.000 1.262 52 G CA -0.165 44.995 45.100 0.101 0.000 1.029 52 G HN 1.056 nan 8.290 nan 0.000 0.487 53 F N 0.677 120.629 119.950 0.003 0.000 2.432 53 F HA 0.824 5.350 4.527 -0.000 0.000 0.329 53 F C 1.129 176.932 175.800 0.005 0.000 1.076 53 F CA -0.382 57.621 58.000 0.005 0.000 1.018 53 F CB 1.696 40.700 39.000 0.007 0.000 1.201 53 F HN 0.647 nan 8.300 nan 0.000 0.489 54 I N -0.985 119.684 120.570 0.166 0.000 3.042 54 I HA 0.593 4.764 4.170 0.001 0.000 0.310 54 I C -1.207 174.972 176.117 0.105 0.000 1.117 54 I CA -1.172 60.188 61.300 0.100 0.000 1.003 54 I CB 2.308 40.333 38.000 0.041 0.000 1.228 54 I HN 0.434 nan 8.210 nan 0.000 0.443 55 K N 3.093 123.535 120.400 0.070 0.000 2.156 55 K HA 0.722 5.043 4.320 0.001 0.000 0.271 55 K C -0.968 175.651 176.600 0.032 0.000 0.995 55 K CA -0.622 55.703 56.287 0.062 0.000 0.890 55 K CB 1.763 34.294 32.500 0.052 0.000 1.073 55 K HN 0.678 nan 8.250 nan 0.000 0.454 56 V N 0.398 120.334 119.914 0.036 0.000 3.159 56 V HA 0.618 4.739 4.120 0.001 0.000 0.308 56 V C -1.174 174.920 176.094 -0.000 0.000 1.190 56 V CA -1.268 61.037 62.300 0.007 0.000 1.037 56 V CB 1.843 33.684 31.823 0.030 0.000 1.060 56 V HN 0.771 nan 8.190 nan 0.000 0.437 57 R N 1.631 122.095 120.500 -0.061 0.000 2.294 57 R HA 0.484 4.825 4.340 0.001 0.000 0.319 57 R C -0.666 175.661 176.300 0.045 0.000 0.984 57 R CA -0.460 55.574 56.100 -0.110 0.000 0.861 57 R CB 1.806 31.788 30.300 -0.529 0.000 1.104 57 R HN 0.894 nan 8.270 nan 0.000 0.451 58 Q N 3.548 123.393 119.800 0.074 0.000 2.360 58 Q HA 0.187 4.528 4.340 0.001 0.000 0.254 58 Q C -1.413 174.593 176.000 0.010 0.000 0.975 58 Q CA -0.379 55.474 55.803 0.084 0.000 0.912 58 Q CB 0.609 29.395 28.738 0.080 0.000 1.212 58 Q HN 0.493 nan 8.270 nan 0.000 0.452 59 Y N 2.204 122.572 120.300 0.114 0.000 2.360 59 Y HA 0.331 4.882 4.550 0.001 0.000 0.337 59 Y C 0.025 175.967 175.900 0.071 0.000 1.039 59 Y CA -0.666 57.501 58.100 0.110 0.000 1.109 59 Y CB 1.442 39.953 38.460 0.084 0.000 1.201 59 Y HN 0.570 nan 8.280 nan 0.000 0.458 60 D N 1.948 122.467 120.400 0.198 0.000 2.326 60 D HA 0.185 4.826 4.640 0.001 0.000 0.248 60 D C -0.356 176.012 176.300 0.114 0.000 1.001 60 D CA -0.277 53.797 54.000 0.124 0.000 0.961 60 D CB 1.285 42.132 40.800 0.078 0.000 1.183 60 D HN 0.496 nan 8.370 nan 0.000 0.502 61 Q N -0.148 119.698 119.800 0.077 0.000 2.478 61 Q HA -0.157 4.184 4.340 0.001 0.000 0.286 61 Q C -0.497 175.537 176.000 0.057 0.000 1.299 61 Q CA 0.645 56.483 55.803 0.059 0.000 0.826 61 Q CB -1.380 27.392 28.738 0.056 0.000 1.199 61 Q HN 0.422 nan 8.270 nan 0.000 0.451 62 I N 1.047 121.651 120.570 0.056 0.000 2.385 62 I HA 0.393 4.563 4.170 0.001 0.000 0.294 62 I C 1.128 177.256 176.117 0.020 0.000 0.988 62 I CA -0.789 60.531 61.300 0.035 0.000 1.265 62 I CB 1.104 39.123 38.000 0.031 0.000 1.388 62 I HN 0.077 nan 8.210 nan 0.000 0.480 63 I N 6.706 127.281 120.570 0.008 0.000 2.385 63 I HA 0.456 4.627 4.170 0.001 0.000 0.294 63 I C 0.124 176.239 176.117 -0.002 0.000 0.988 63 I CA -0.618 60.685 61.300 0.005 0.000 1.265 63 I CB 1.596 39.599 38.000 0.004 0.000 1.388 63 I HN 0.499 nan 8.210 nan 0.000 0.480 64 I N 2.144 122.714 120.570 -0.001 0.000 2.934 64 I HA 0.668 4.838 4.170 0.001 0.000 0.306 64 I C -1.119 174.996 176.117 -0.003 0.000 1.110 64 I CA -0.624 60.673 61.300 -0.005 0.000 1.019 64 I CB 2.469 40.467 38.000 -0.004 0.000 1.227 64 I HN 0.586 nan 8.210 nan 0.000 0.434 65 E N 4.721 124.919 120.200 -0.004 0.000 2.256 65 E HA 0.680 5.031 4.350 0.001 0.000 0.268 65 E C -1.784 174.815 176.600 -0.002 0.000 0.877 65 E CA -0.773 55.625 56.400 -0.002 0.000 0.757 65 E CB 2.532 32.231 29.700 -0.003 0.000 1.183 65 E HN 0.707 nan 8.360 nan 0.000 0.418 66 I N 3.753 124.323 120.570 -0.000 0.000 2.529 66 I HA 0.193 4.363 4.170 0.001 0.000 0.284 66 I C -0.579 175.539 176.117 0.002 0.000 1.088 66 I CA -0.913 60.387 61.300 0.000 0.000 1.062 66 I CB 1.621 39.621 38.000 0.001 0.000 1.218 66 I HN 0.729 nan 8.210 nan 0.000 0.442 67 C N 4.657 123.959 119.300 0.002 0.000 4.300 67 C HA -0.122 4.339 4.460 0.001 0.000 0.304 67 C C 1.657 176.649 174.990 0.003 0.000 1.367 67 C CA 0.539 59.559 59.018 0.003 0.000 2.032 67 C CB -2.498 25.245 27.740 0.005 0.000 1.285 67 C HN 1.384 nan 8.230 nan 0.000 0.737 68 G N -0.418 108.384 108.800 0.002 0.000 2.245 68 G HA2 -0.287 3.674 3.960 0.001 0.000 0.264 68 G HA3 -0.287 3.674 3.960 0.001 0.000 0.264 68 G C 0.061 174.963 174.900 0.002 0.000 0.985 68 G CA 0.990 46.091 45.100 0.002 0.000 0.625 68 G HN 0.733 nan 8.290 nan 0.000 0.536 69 K N 0.616 121.018 120.400 0.002 0.000 2.130 69 K HA 0.579 4.899 4.320 0.001 0.000 0.268 69 K C 0.087 176.689 176.600 0.002 0.000 0.983 69 K CA -0.476 55.813 56.287 0.003 0.000 0.893 69 K CB 1.284 33.786 32.500 0.003 0.000 1.066 69 K HN 0.167 nan 8.250 nan 0.000 0.450 70 K N 0.828 121.230 120.400 0.003 0.000 2.281 70 K HA 0.722 5.043 4.320 0.001 0.000 0.242 70 K C -1.095 175.508 176.600 0.005 0.000 0.971 70 K CA -0.894 55.395 56.287 0.003 0.000 0.834 70 K CB 2.092 34.594 32.500 0.003 0.000 1.181 70 K HN 0.644 nan 8.250 nan 0.000 0.435 71 A N 1.811 124.635 122.820 0.005 0.000 2.594 71 A HA 0.704 5.025 4.320 0.001 0.000 0.295 71 A C -1.727 175.863 177.584 0.010 0.000 1.071 71 A CA -0.705 51.337 52.037 0.007 0.000 0.685 71 A CB 1.226 20.230 19.000 0.007 0.000 1.285 71 A HN 0.758 nan 8.150 nan 0.000 0.405 72 I N 0.593 121.170 120.570 0.013 0.000 2.647 72 I HA 0.800 4.971 4.170 0.001 0.000 0.295 72 I C 0.172 176.302 176.117 0.021 0.000 1.078 72 I CA 0.323 61.633 61.300 0.017 0.000 1.048 72 I CB 2.181 40.192 38.000 0.017 0.000 1.239 72 I HN 1.313 nan 8.210 nan 0.000 0.421 73 G N 3.646 112.463 108.800 0.029 0.000 2.356 73 G HA2 0.189 4.150 3.960 0.001 0.000 0.281 73 G HA3 0.189 4.150 3.960 0.001 0.000 0.281 73 G C -1.339 173.590 174.900 0.049 0.000 1.246 73 G CA -0.513 44.608 45.100 0.034 0.000 0.889 73 G HN 0.478 nan 8.290 nan 0.000 0.486 74 T N 0.356 114.941 114.554 0.052 0.000 2.856 74 T HA 0.572 4.922 4.350 0.001 0.000 0.292 74 T C -0.349 174.394 174.700 0.071 0.000 0.980 74 T CA -0.068 62.075 62.100 0.072 0.000 1.091 74 T CB 1.454 70.361 68.868 0.066 0.000 0.936 74 T HN 0.617 nan 8.240 nan 0.000 0.503 75 V N 4.783 124.758 119.914 0.103 0.000 2.588 75 V HA 0.457 4.578 4.120 0.001 0.000 0.304 75 V C -0.383 175.793 176.094 0.137 0.000 1.042 75 V CA -0.899 61.453 62.300 0.086 0.000 0.877 75 V CB 1.734 33.586 31.823 0.049 0.000 0.996 75 V HN 0.709 nan 8.190 nan 0.000 0.425 76 L N 4.901 126.181 121.223 0.094 0.000 2.309 76 L HA 0.690 5.031 4.340 0.001 0.000 0.282 76 L C -0.621 176.293 176.870 0.073 0.000 1.036 76 L CA -0.809 54.092 54.840 0.102 0.000 0.806 76 L CB 1.821 43.917 42.059 0.063 0.000 1.220 76 L HN 0.322 nan 8.230 nan 0.000 0.429 77 V N 2.036 122.004 119.914 0.089 0.000 2.417 77 V HA 0.932 5.053 4.120 0.001 0.000 0.291 77 V C 0.381 176.468 176.094 -0.012 0.000 1.024 77 V CA -0.201 62.115 62.300 0.026 0.000 0.861 77 V CB 1.336 33.176 31.823 0.030 0.000 0.985 77 V HN 1.004 nan 8.190 nan 0.000 0.436 78 G N 5.030 113.816 108.800 -0.024 0.000 2.430 78 G HA2 0.460 4.421 3.960 0.001 0.000 0.300 78 G HA3 0.460 4.421 3.960 0.001 0.000 0.300 78 G C -3.212 171.674 174.900 -0.024 0.000 1.330 78 G CA -0.624 44.459 45.100 -0.029 0.000 0.813 78 G HN 0.415 nan 8.290 nan 0.000 0.487 79 P HA 0.215 nan 4.420 nan 0.000 0.249 79 P C -0.179 177.115 177.300 -0.011 0.000 1.737 79 P CA 0.431 63.522 63.100 -0.014 0.000 1.128 79 P CB 0.214 31.908 31.700 -0.009 0.000 1.942 80 T N 2.966 117.512 114.554 -0.015 0.000 2.824 80 T HA 0.391 4.742 4.350 0.001 0.000 0.280 80 T C -1.051 173.640 174.700 -0.015 0.000 0.995 80 T CA -2.135 59.956 62.100 -0.016 0.000 1.009 80 T CB 1.064 69.921 68.868 -0.017 0.000 0.955 80 T HN 0.114 nan 8.240 nan 0.000 0.452 81 P HA 0.120 nan 4.420 nan 0.000 0.226 81 P C -0.159 177.134 177.300 -0.013 0.000 1.153 81 P CA 0.350 63.443 63.100 -0.013 0.000 0.777 81 P CB 0.313 32.006 31.700 -0.012 0.000 0.794 82 V N 0.393 120.298 119.914 -0.014 0.000 3.012 82 V HA 0.236 4.357 4.120 0.001 0.000 0.307 82 V C -0.510 175.575 176.094 -0.015 0.000 1.166 82 V CA -1.006 61.286 62.300 -0.013 0.000 0.974 82 V CB 2.213 34.029 31.823 -0.013 0.000 1.040 82 V HN -0.082 nan 8.190 nan 0.000 0.428 83 N N 3.681 122.373 118.700 -0.014 0.000 2.470 83 N HA 0.404 5.145 4.740 0.001 0.000 0.268 83 N C -0.912 174.590 175.510 -0.013 0.000 1.136 83 N CA -0.235 52.807 53.050 -0.014 0.000 0.961 83 N CB 1.231 39.709 38.487 -0.015 0.000 1.067 83 N HN 0.405 nan 8.380 nan 0.000 0.468 84 I N 3.636 124.198 120.570 -0.012 0.000 2.389 84 I HA 0.308 4.479 4.170 0.001 0.000 0.288 84 I C 0.029 176.142 176.117 -0.008 0.000 0.999 84 I CA -0.615 60.678 61.300 -0.012 0.000 1.129 84 I CB 1.373 39.364 38.000 -0.015 0.000 1.288 84 I HN 0.220 nan 8.210 nan 0.000 0.444 85 I N 5.934 126.500 120.570 -0.007 0.000 2.291 85 I HA 0.301 4.471 4.170 0.001 0.000 0.290 85 I C 1.021 177.136 176.117 -0.003 0.000 1.050 85 I CA 0.016 61.314 61.300 -0.004 0.000 1.245 85 I CB 0.503 38.501 38.000 -0.003 0.000 1.405 85 I HN 0.566 nan 8.210 nan 0.000 0.478 86 G N 5.794 114.594 108.800 -0.001 0.000 2.563 86 G HA2 0.289 4.250 3.960 0.001 0.000 0.283 86 G HA3 0.289 4.250 3.960 0.001 0.000 0.283 86 G C 0.916 175.816 174.900 0.001 0.000 1.309 86 G CA -0.498 44.601 45.100 -0.002 0.000 1.022 86 G HN 0.570 nan 8.290 nan 0.000 0.501 87 R N 0.144 120.645 120.500 0.001 0.000 2.193 87 R HA -0.110 4.231 4.340 0.001 0.000 0.229 87 R C 2.328 178.632 176.300 0.007 0.000 1.110 87 R CA 1.228 57.331 56.100 0.003 0.000 0.988 87 R CB -0.123 30.179 30.300 0.003 0.000 0.871 87 R HN 0.707 nan 8.270 nan 0.000 0.458 88 N N 0.474 119.179 118.700 0.009 0.000 2.289 88 N HA -0.179 4.562 4.740 0.001 0.000 0.184 88 N C 1.400 176.917 175.510 0.012 0.000 1.016 88 N CA 1.343 54.401 53.050 0.012 0.000 0.872 88 N CB 0.020 38.517 38.487 0.017 0.000 0.973 88 N HN 0.182 nan 8.380 nan 0.000 0.433 89 M N 0.424 120.031 119.600 0.010 0.000 2.556 89 M HA 0.224 4.705 4.480 0.001 0.000 0.264 89 M C 2.361 178.665 176.300 0.007 0.000 1.163 89 M CA 0.212 55.518 55.300 0.009 0.000 1.186 89 M CB -0.737 31.867 32.600 0.008 0.000 1.321 89 M HN 0.031 nan 8.290 nan 0.000 0.485 90 L N 0.558 121.784 121.223 0.005 0.000 2.081 90 L HA -0.254 4.087 4.340 0.001 0.000 0.212 90 L C 2.619 179.493 176.870 0.006 0.000 1.080 90 L CA 2.019 56.862 54.840 0.005 0.000 0.754 90 L CB -1.550 40.511 42.059 0.004 0.000 0.893 90 L HN 0.436 nan 8.230 nan 0.000 0.433 91 T N -3.298 111.259 114.554 0.006 0.000 2.708 91 T HA -0.219 4.131 4.350 0.001 0.000 0.266 91 T C 1.837 176.540 174.700 0.006 0.000 1.037 91 T CA 0.902 63.006 62.100 0.007 0.000 1.146 91 T CB -0.340 68.532 68.868 0.007 0.000 0.865 91 T HN 0.248 nan 8.240 nan 0.000 0.435 92 Q N 1.334 121.138 119.800 0.007 0.000 2.234 92 Q HA 0.098 4.439 4.340 0.001 0.000 0.206 92 Q C 2.345 178.349 176.000 0.006 0.000 0.980 92 Q CA 0.942 56.749 55.803 0.007 0.000 0.869 92 Q CB -0.612 28.130 28.738 0.008 0.000 0.912 92 Q HN 0.589 nan 8.270 nan 0.000 0.436 93 L N -0.699 120.528 121.223 0.005 0.000 2.591 93 L HA 0.144 4.484 4.340 0.001 0.000 0.228 93 L C 1.064 177.936 176.870 0.005 0.000 1.133 93 L CA 0.375 55.218 54.840 0.005 0.000 0.880 93 L CB -0.321 41.741 42.059 0.005 0.000 1.033 93 L HN 0.288 nan 8.230 nan 0.000 0.450 94 G N 0.113 108.916 108.800 0.005 0.000 2.176 94 G HA2 -0.325 3.635 3.960 0.001 0.000 0.252 94 G HA3 -0.325 3.635 3.960 0.001 0.000 0.252 94 G C 0.218 175.121 174.900 0.005 0.000 1.024 94 G CA 0.182 45.285 45.100 0.004 0.000 0.755 94 G HN 0.392 nan 8.290 nan 0.000 0.507 95 C N 2.117 121.420 119.300 0.006 0.000 2.499 95 C HA 0.794 5.254 4.460 0.001 0.000 0.386 95 C C 1.233 176.229 174.990 0.009 0.000 1.293 95 C CA 0.703 59.725 59.018 0.007 0.000 1.884 95 C CB -0.556 27.187 27.740 0.006 0.000 2.509 95 C HN 1.006 nan 8.230 nan 0.000 0.566 96 T N 4.237 118.798 114.554 0.011 0.000 2.888 96 T HA 0.669 5.020 4.350 0.001 0.000 0.288 96 T C -0.956 173.760 174.700 0.025 0.000 1.063 96 T CA -0.893 61.217 62.100 0.015 0.000 1.010 96 T CB 1.387 70.260 68.868 0.009 0.000 1.214 96 T HN 0.531 nan 8.240 nan 0.000 0.533 97 L N 1.726 122.976 121.223 0.044 0.000 2.313 97 L HA 0.665 5.005 4.340 0.001 0.000 0.283 97 L C -1.178 175.760 176.870 0.114 0.000 1.013 97 L CA -0.416 54.470 54.840 0.076 0.000 0.816 97 L CB 1.026 43.137 42.059 0.087 0.000 1.236 97 L HN 0.822 nan 8.230 nan 0.000 0.419 98 N N 4.378 123.150 118.700 0.121 0.000 2.240 98 N HA 0.840 5.581 4.740 0.001 0.000 0.302 98 N C -1.279 174.361 175.510 0.217 0.000 1.106 98 N CA -0.357 52.744 53.050 0.086 0.000 0.778 98 N CB 1.892 40.385 38.487 0.009 0.000 1.431 98 N HN 0.438 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.936 119.950 -0.024 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574