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 2vx9_1_A DATA FIRST_RESID 2 DATA SEQUENCE VFKKVLLTGT SEESFTAAAD DAIDRAEDTL DNVVWAEVVD QGVAIGAVEE DATA SEQUENCE RTYQTEVQVA FEL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.781 176.094 -0.522 0.000 1.182 2 V CA 0.000 62.078 62.300 -0.369 0.000 1.235 2 V CB 0.000 31.710 31.823 -0.188 0.000 1.184 3 F N 2.385 122.275 119.950 -0.100 0.000 2.470 3 F HA 0.771 5.298 4.527 0.000 0.000 0.329 3 F C 0.224 175.811 175.800 -0.355 0.000 1.072 3 F CA -0.544 57.316 58.000 -0.233 0.000 0.989 3 F CB 1.835 40.740 39.000 -0.158 0.000 1.193 3 F HN 0.399 nan 8.300 nan 0.000 0.481 4 K N 1.885 121.993 120.400 -0.487 0.000 2.375 4 K HA 0.541 4.861 4.320 -0.000 0.000 0.249 4 K C -1.495 174.734 176.600 -0.619 0.000 0.942 4 K CA -0.833 55.106 56.287 -0.580 0.000 0.806 4 K CB 1.697 33.720 32.500 -0.795 0.000 1.227 4 K HN 0.622 nan 8.250 nan 0.000 0.430 5 K N 1.968 122.213 120.400 -0.258 0.000 2.259 5 K HA 0.389 4.709 4.320 -0.000 0.000 0.252 5 K C -0.999 175.636 176.600 0.059 0.000 0.936 5 K CA -1.014 55.210 56.287 -0.106 0.000 0.810 5 K CB 2.092 34.533 32.500 -0.098 0.000 1.143 5 K HN 0.430 nan 8.250 nan 0.000 0.427 6 V N 0.351 120.353 119.914 0.147 0.000 2.581 6 V HA 0.525 4.645 4.120 -0.000 0.000 0.303 6 V C -0.842 175.282 176.094 0.049 0.000 1.041 6 V CA -1.125 61.243 62.300 0.113 0.000 0.907 6 V CB 1.438 33.337 31.823 0.126 0.000 0.994 6 V HN 0.585 nan 8.190 nan 0.000 0.442 7 L N 5.693 126.938 121.223 0.035 0.000 2.272 7 L HA 0.643 4.983 4.340 -0.000 0.000 0.284 7 L C -0.703 176.179 176.870 0.021 0.000 1.045 7 L CA 0.078 54.932 54.840 0.024 0.000 0.842 7 L CB 0.087 42.160 42.059 0.022 0.000 1.224 7 L HN 0.729 nan 8.230 nan 0.000 0.430 8 L N 3.864 125.098 121.223 0.019 0.000 2.362 8 L HA 0.592 4.932 4.340 -0.000 0.000 0.271 8 L C -0.102 176.782 176.870 0.023 0.000 1.002 8 L CA -0.611 54.239 54.840 0.017 0.000 0.818 8 L CB 2.208 44.273 42.059 0.010 0.000 1.298 8 L HN 0.387 nan 8.230 nan 0.000 0.420 9 T N 1.455 116.024 114.554 0.025 0.000 2.788 9 T HA 0.424 4.774 4.350 -0.000 0.000 0.296 9 T C 0.344 175.066 174.700 0.037 0.000 1.009 9 T CA -0.513 61.609 62.100 0.035 0.000 0.949 9 T CB 1.312 70.200 68.868 0.034 0.000 0.946 9 T HN 0.731 nan 8.240 nan 0.000 0.453 10 G N 2.222 111.052 108.800 0.049 0.000 2.507 10 G HA2 0.571 4.531 3.960 -0.000 0.000 0.271 10 G HA3 0.571 4.531 3.960 -0.000 0.000 0.271 10 G C -0.003 174.937 174.900 0.067 0.000 1.189 10 G CA -0.502 44.628 45.100 0.051 0.000 0.859 10 G HN 0.730 nan 8.290 nan 0.000 0.542 11 T N -2.435 112.151 114.554 0.055 0.000 2.906 11 T HA 0.731 5.081 4.350 -0.000 0.000 0.295 11 T C -0.532 174.203 174.700 0.058 0.000 1.061 11 T CA -0.750 61.384 62.100 0.057 0.000 1.000 11 T CB 2.070 70.954 68.868 0.026 0.000 1.103 11 T HN 1.061 nan 8.240 nan 0.000 0.486 12 S N 0.076 115.820 115.700 0.073 0.000 2.535 12 S HA 0.323 4.793 4.470 -0.000 0.000 0.272 12 S C -0.104 174.563 174.600 0.112 0.000 1.149 12 S CA -0.666 57.585 58.200 0.085 0.000 0.888 12 S CB 1.731 64.991 63.200 0.100 0.000 1.110 12 S HN 0.810 nan 8.310 nan 0.000 0.463 13 E N 1.659 121.906 120.200 0.078 0.000 2.502 13 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 13 E C 0.614 177.346 176.600 0.219 0.000 1.062 13 E CA 0.262 56.715 56.400 0.088 0.000 0.867 13 E CB 0.291 30.006 29.700 0.025 0.000 0.888 13 E HN 0.495 nan 8.360 nan 0.000 0.510 14 E N -0.029 120.281 120.200 0.184 0.000 2.279 14 E HA 0.073 4.423 4.350 -0.000 0.000 0.199 14 E C 0.869 177.337 176.600 -0.220 0.000 0.893 14 E CA 0.615 57.038 56.400 0.040 0.000 0.978 14 E CB 0.630 30.328 29.700 -0.004 0.000 0.964 14 E HN 0.123 nan 8.360 nan 0.000 0.486 15 S N -1.199 114.360 115.700 -0.235 0.000 2.611 15 S HA 0.345 4.815 4.470 -0.000 0.000 0.268 15 S C 0.098 174.522 174.600 -0.295 0.000 1.156 15 S CA -0.680 57.214 58.200 -0.510 0.000 0.817 15 S CB -0.010 63.034 63.200 -0.260 0.000 1.122 15 S HN -0.095 nan 8.310 nan 0.000 0.466 16 F N 1.345 121.207 119.950 -0.146 0.000 2.186 16 F HA 0.027 4.554 4.527 0.000 0.000 0.299 16 F C 2.874 178.673 175.800 -0.002 0.000 1.090 16 F CA 1.749 59.742 58.000 -0.011 0.000 1.307 16 F CB -1.189 37.803 39.000 -0.013 0.000 1.019 16 F HN 0.682 nan 8.300 nan 0.000 0.489 17 T N -0.146 114.492 114.554 0.140 0.000 2.708 17 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 17 T C 2.316 177.055 174.700 0.065 0.000 1.037 17 T CA 1.416 63.568 62.100 0.085 0.000 1.146 17 T CB -0.632 68.263 68.868 0.045 0.000 0.865 17 T HN 0.288 nan 8.240 nan 0.000 0.435 18 A N 1.185 124.029 122.820 0.039 0.000 1.969 18 A HA 0.252 4.572 4.320 -0.000 0.000 0.218 18 A C 2.583 180.204 177.584 0.061 0.000 1.169 18 A CA 1.620 53.679 52.037 0.037 0.000 0.635 18 A CB -0.891 18.119 19.000 0.017 0.000 0.810 18 A HN 0.496 nan 8.150 nan 0.000 0.445 19 A N -0.034 122.843 122.820 0.094 0.000 1.930 19 A HA 0.201 4.521 4.320 -0.000 0.000 0.217 19 A C 2.474 180.116 177.584 0.096 0.000 1.175 19 A CA 1.839 53.944 52.037 0.113 0.000 0.627 19 A CB -0.924 18.184 19.000 0.181 0.000 0.815 19 A HN 0.989 nan 8.150 nan 0.000 0.443 20 A N 0.039 122.920 122.820 0.102 0.000 1.902 20 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 20 A C 1.793 179.410 177.584 0.055 0.000 1.181 20 A CA 1.926 54.009 52.037 0.077 0.000 0.623 20 A CB -0.580 18.466 19.000 0.076 0.000 0.818 20 A HN 0.443 nan 8.150 nan 0.000 0.443 21 D N -0.440 119.990 120.400 0.050 0.000 2.144 21 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 21 D C 1.591 177.909 176.300 0.030 0.000 0.984 21 D CA 1.553 55.574 54.000 0.036 0.000 0.834 21 D CB -0.387 40.431 40.800 0.031 0.000 0.955 21 D HN 0.562 nan 8.370 nan 0.000 0.465 22 D N 0.253 120.673 120.400 0.035 0.000 2.117 22 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 22 D C 1.936 178.248 176.300 0.020 0.000 0.987 22 D CA 1.646 55.662 54.000 0.027 0.000 0.829 22 D CB -0.013 40.807 40.800 0.034 0.000 0.961 22 D HN 0.090 nan 8.370 nan 0.000 0.460 23 A N 0.007 122.843 122.820 0.026 0.000 1.902 23 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 23 A C 2.429 180.016 177.584 0.005 0.000 1.181 23 A CA 1.237 53.285 52.037 0.017 0.000 0.623 23 A CB -0.762 18.253 19.000 0.026 0.000 0.818 23 A HN 0.380 nan 8.150 nan 0.000 0.443 24 I N -0.198 120.380 120.570 0.012 0.000 2.252 24 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 24 I C 1.839 177.952 176.117 -0.005 0.000 1.102 24 I CA 1.293 62.596 61.300 0.005 0.000 1.385 24 I CB -0.484 37.527 38.000 0.018 0.000 1.064 24 I HN 0.215 nan 8.210 nan 0.000 0.414 25 D N 0.682 121.082 120.400 0.000 0.000 2.116 25 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 25 D C 2.207 178.497 176.300 -0.018 0.000 0.998 25 D CA 1.257 55.253 54.000 -0.005 0.000 0.836 25 D CB -0.252 40.549 40.800 0.001 0.000 0.951 25 D HN 0.115 nan 8.370 nan 0.000 0.449 26 R N 0.975 121.464 120.500 -0.018 0.000 2.075 26 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 26 R C 1.963 178.231 176.300 -0.053 0.000 1.126 26 R CA 1.647 57.729 56.100 -0.029 0.000 0.963 26 R CB -0.731 29.556 30.300 -0.022 0.000 0.858 26 R HN 0.087 nan 8.270 nan 0.000 0.435 27 A N 0.721 123.505 122.820 -0.059 0.000 1.883 27 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 27 A C 1.964 179.479 177.584 -0.116 0.000 1.186 27 A CA 1.814 53.789 52.037 -0.104 0.000 0.624 27 A CB -0.554 18.393 19.000 -0.087 0.000 0.822 27 A HN 0.551 nan 8.150 nan 0.000 0.444 28 E N -0.380 119.777 120.200 -0.071 0.000 2.268 28 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 28 E C 1.070 177.636 176.600 -0.058 0.000 0.995 28 E CA 0.809 57.173 56.400 -0.058 0.000 0.836 28 E CB -0.144 29.540 29.700 -0.027 0.000 0.763 28 E HN 0.517 nan 8.360 nan 0.000 0.491 29 D N -0.163 120.204 120.400 -0.055 0.000 2.219 29 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 29 D C 1.871 178.134 176.300 -0.062 0.000 0.970 29 D CA 1.595 55.567 54.000 -0.048 0.000 0.851 29 D CB 0.091 40.868 40.800 -0.039 0.000 0.943 29 D HN 0.292 nan 8.370 nan 0.000 0.488 30 T N -3.256 111.242 114.554 -0.093 0.000 2.975 30 T HA 0.330 4.680 4.350 -0.000 0.000 0.261 30 T C 0.644 175.248 174.700 -0.161 0.000 0.984 30 T CA -0.294 61.741 62.100 -0.109 0.000 0.911 30 T CB 0.554 69.356 68.868 -0.110 0.000 1.127 30 T HN -0.098 nan 8.240 nan 0.000 0.514 31 L N 1.152 122.256 121.223 -0.199 0.000 2.401 31 L HA 0.659 4.999 4.340 -0.000 0.000 0.266 31 L C -1.296 175.474 176.870 -0.166 0.000 0.991 31 L CA -1.091 53.574 54.840 -0.291 0.000 0.818 31 L CB 2.327 44.025 42.059 -0.602 0.000 1.321 31 L HN -0.035 nan 8.230 nan 0.000 0.413 32 D N 0.485 120.821 120.400 -0.105 0.000 2.253 32 D HA 0.315 4.955 4.640 -0.000 0.000 0.249 32 D C -0.278 176.051 176.300 0.049 0.000 1.049 32 D CA 0.144 54.133 54.000 -0.017 0.000 0.929 32 D CB 0.657 41.464 40.800 0.012 0.000 1.176 32 D HN 0.566 nan 8.370 nan 0.000 0.437 33 N N -0.449 118.294 118.700 0.071 0.000 2.758 33 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 33 N C -1.008 174.603 175.510 0.168 0.000 1.076 33 N CA -0.242 52.883 53.050 0.125 0.000 0.696 33 N CB -0.950 37.628 38.487 0.151 0.000 0.979 33 N HN 0.038 nan 8.380 nan 0.000 0.550 34 V N 1.014 120.992 119.914 0.106 0.000 2.529 34 V HA 0.069 4.189 4.120 -0.000 0.000 0.292 34 V C 1.634 177.787 176.094 0.098 0.000 1.028 34 V CA 0.621 62.979 62.300 0.097 0.000 1.074 34 V CB 1.192 33.030 31.823 0.026 0.000 0.958 34 V HN 0.329 nan 8.190 nan 0.000 0.481 35 V N 1.935 121.896 119.914 0.079 0.000 3.307 35 V HA 0.468 4.588 4.120 -0.000 0.000 0.244 35 V C 0.143 176.398 176.094 0.268 0.000 1.196 35 V CA 0.244 62.646 62.300 0.170 0.000 1.132 35 V CB -0.022 31.965 31.823 0.274 0.000 0.875 35 V HN 0.886 nan 8.190 nan 0.000 0.468 36 W N -1.026 120.266 121.300 -0.014 0.000 2.989 36 W HA 0.862 5.522 4.660 -0.000 0.000 0.344 36 W C -1.245 175.267 176.519 -0.011 0.000 1.233 36 W CA -0.927 56.398 57.345 -0.032 0.000 1.187 36 W CB 0.759 30.169 29.460 -0.083 0.000 1.443 36 W HN 0.129 nan 8.180 nan 0.000 0.573 37 A N 1.170 124.139 122.820 0.250 0.000 2.449 37 A HA 0.754 5.074 4.320 -0.000 0.000 0.302 37 A C -1.415 176.318 177.584 0.249 0.000 1.048 37 A CA -0.904 51.210 52.037 0.128 0.000 0.708 37 A CB 1.725 20.766 19.000 0.069 0.000 1.274 37 A HN 0.622 nan 8.150 nan 0.000 0.410 38 E N 1.151 121.464 120.200 0.188 0.000 2.158 38 E HA 0.454 4.804 4.350 -0.000 0.000 0.271 38 E C -0.971 175.677 176.600 0.080 0.000 0.911 38 E CA -0.843 55.648 56.400 0.153 0.000 0.767 38 E CB 2.275 32.081 29.700 0.176 0.000 1.120 38 E HN 0.388 nan 8.360 nan 0.000 0.405 39 V N 3.541 123.487 119.914 0.054 0.000 2.521 39 V HA -0.015 4.105 4.120 -0.000 0.000 0.286 39 V C 1.084 177.187 176.094 0.015 0.000 1.034 39 V CA 0.173 62.489 62.300 0.026 0.000 1.045 39 V CB 0.955 32.780 31.823 0.004 0.000 0.974 39 V HN 0.705 nan 8.190 nan 0.000 0.480 40 V N -0.198 119.722 119.914 0.011 0.000 3.604 40 V HA 0.539 4.659 4.120 -0.000 0.000 0.277 40 V C 0.151 176.240 176.094 -0.008 0.000 1.399 40 V CA 0.304 62.607 62.300 0.005 0.000 1.034 40 V CB 0.713 32.546 31.823 0.016 0.000 0.824 40 V HN 0.771 nan 8.190 nan 0.000 0.439 41 D N -0.745 119.645 120.400 -0.016 0.000 2.683 41 D HA 0.477 5.117 4.640 -0.000 0.000 0.246 41 D C -1.530 174.742 176.300 -0.046 0.000 1.238 41 D CA -0.187 53.796 54.000 -0.029 0.000 0.759 41 D CB 2.351 43.148 40.800 -0.005 0.000 1.349 41 D HN 0.360 nan 8.370 nan 0.000 0.426 42 Q N 0.059 119.808 119.800 -0.084 0.000 2.379 42 Q HA 0.779 5.119 4.340 -0.000 0.000 0.278 42 Q C -0.659 175.338 176.000 -0.006 0.000 1.068 42 Q CA -1.096 54.639 55.803 -0.114 0.000 0.816 42 Q CB 2.856 31.279 28.738 -0.526 0.000 1.387 42 Q HN 0.521 nan 8.270 nan 0.000 0.413 43 G N -0.209 108.704 108.800 0.188 0.000 2.606 43 G HA2 0.631 4.591 3.960 -0.000 0.000 0.300 43 G HA3 0.631 4.591 3.960 -0.000 0.000 0.300 43 G C -1.779 173.304 174.900 0.306 0.000 1.360 43 G CA -0.464 44.760 45.100 0.206 0.000 0.783 43 G HN 0.345 nan 8.290 nan 0.000 0.484 44 V N 0.196 120.209 119.914 0.165 0.000 2.569 44 V HA 0.705 4.825 4.120 -0.000 0.000 0.301 44 V C 0.333 176.409 176.094 -0.029 0.000 1.044 44 V CA -0.587 61.734 62.300 0.036 0.000 0.874 44 V CB 1.218 33.060 31.823 0.032 0.000 1.002 44 V HN 1.411 nan 8.190 nan 0.000 0.424 45 A N 4.481 127.250 122.820 -0.085 0.000 2.328 45 A HA 0.843 5.163 4.320 -0.000 0.000 0.284 45 A C 0.325 177.848 177.584 -0.103 0.000 1.160 45 A CA 0.008 52.001 52.037 -0.073 0.000 0.818 45 A CB 0.349 19.309 19.000 -0.067 0.000 1.087 45 A HN 0.857 nan 8.150 nan 0.000 0.504 46 I N 1.730 122.261 120.570 -0.065 0.000 3.990 46 I HA 0.145 4.315 4.170 -0.000 0.000 0.275 46 I C 2.316 178.407 176.117 -0.044 0.000 1.157 46 I CA 0.719 61.982 61.300 -0.063 0.000 1.338 46 I CB -0.370 37.604 38.000 -0.044 0.000 1.588 46 I HN 0.689 nan 8.210 nan 0.000 0.441 47 G N 0.957 109.739 108.800 -0.030 0.000 2.418 47 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 47 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 47 G C 1.495 176.382 174.900 -0.022 0.000 1.158 47 G CA 0.990 46.077 45.100 -0.022 0.000 0.771 47 G HN 0.431 nan 8.290 nan 0.000 0.545 48 A N -0.430 122.376 122.820 -0.025 0.000 2.308 48 A HA 0.564 4.884 4.320 -0.000 0.000 0.217 48 A C 0.678 178.246 177.584 -0.027 0.000 1.216 48 A CA 0.623 52.647 52.037 -0.022 0.000 0.864 48 A CB -0.143 18.847 19.000 -0.018 0.000 0.902 48 A HN 0.768 nan 8.150 nan 0.000 0.499 49 V N -2.593 117.299 119.914 -0.036 0.000 2.769 49 V HA 0.474 4.594 4.120 -0.000 0.000 0.312 49 V C 0.590 176.659 176.094 -0.041 0.000 1.061 49 V CA -0.247 62.028 62.300 -0.042 0.000 0.931 49 V CB 1.600 33.387 31.823 -0.061 0.000 1.010 49 V HN 0.525 nan 8.190 nan 0.000 0.433 50 E N 1.422 121.601 120.200 -0.035 0.000 2.208 50 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 50 E C 0.595 177.173 176.600 -0.037 0.000 0.988 50 E CA 0.953 57.335 56.400 -0.030 0.000 0.828 50 E CB 0.411 30.098 29.700 -0.023 0.000 0.763 50 E HN 0.871 nan 8.360 nan 0.000 0.478 51 E N 0.869 121.039 120.200 -0.050 0.000 2.266 51 E HA 0.256 4.606 4.350 -0.000 0.000 0.268 51 E C -0.953 175.580 176.600 -0.112 0.000 0.879 51 E CA -1.094 55.268 56.400 -0.062 0.000 0.762 51 E CB 1.398 31.070 29.700 -0.046 0.000 1.199 51 E HN -0.002 nan 8.360 nan 0.000 0.422 52 R N 1.926 122.339 120.500 -0.145 0.000 2.523 52 R HA 0.041 4.381 4.340 -0.000 0.000 0.281 52 R C -0.877 175.157 176.300 -0.443 0.000 0.969 52 R CA 1.022 56.958 56.100 -0.274 0.000 1.093 52 R CB 0.278 30.415 30.300 -0.272 0.000 0.917 52 R HN 0.476 nan 8.270 nan 0.000 0.408 53 T N 5.103 119.372 114.554 -0.475 0.000 2.847 53 T HA 0.258 4.608 4.350 -0.000 0.000 0.291 53 T C -1.200 173.192 174.700 -0.514 0.000 0.998 53 T CA -0.510 61.336 62.100 -0.423 0.000 0.967 53 T CB 0.406 69.167 68.868 -0.179 0.000 0.954 53 T HN 0.316 nan 8.240 nan 0.000 0.441 54 Y N 2.201 122.448 120.300 -0.090 0.000 2.359 54 Y HA 0.404 4.954 4.550 -0.000 0.000 0.330 54 Y C 1.118 177.045 175.900 0.046 0.000 1.143 54 Y CA -0.539 57.495 58.100 -0.110 0.000 1.318 54 Y CB 0.599 38.805 38.460 -0.424 0.000 1.234 54 Y HN 0.431 nan 8.280 nan 0.000 0.522 55 Q N 1.450 121.425 119.800 0.291 0.000 2.375 55 Q HA 0.574 4.914 4.340 -0.000 0.000 0.271 55 Q C -1.183 174.989 176.000 0.287 0.000 1.074 55 Q CA -0.902 55.033 55.803 0.220 0.000 0.808 55 Q CB 2.556 31.372 28.738 0.130 0.000 1.327 55 Q HN 0.609 nan 8.270 nan 0.000 0.441 56 T N 1.494 116.168 114.554 0.199 0.000 2.881 56 T HA 0.233 4.583 4.350 -0.000 0.000 0.291 56 T C -1.088 173.663 174.700 0.084 0.000 0.990 56 T CA -0.597 61.591 62.100 0.147 0.000 0.976 56 T CB 1.393 70.361 68.868 0.167 0.000 0.970 56 T HN 0.504 nan 8.240 nan 0.000 0.438 57 E N 2.909 123.140 120.200 0.053 0.000 2.197 57 E HA 0.572 4.922 4.350 -0.000 0.000 0.281 57 E C -0.670 175.949 176.600 0.032 0.000 0.995 57 E CA -0.770 55.654 56.400 0.039 0.000 0.808 57 E CB 0.786 30.503 29.700 0.029 0.000 1.093 57 E HN 0.502 nan 8.360 nan 0.000 0.394 58 V N 1.439 121.373 119.914 0.032 0.000 2.789 58 V HA 0.410 4.530 4.120 -0.000 0.000 0.311 58 V C -0.645 175.463 176.094 0.023 0.000 1.073 58 V CA -1.205 61.114 62.300 0.032 0.000 0.921 58 V CB 1.796 33.641 31.823 0.036 0.000 1.009 58 V HN 0.603 nan 8.190 nan 0.000 0.426 59 Q N 2.157 121.971 119.800 0.023 0.000 2.314 59 Q HA 0.477 4.817 4.340 -0.000 0.000 0.257 59 Q C -0.728 175.247 176.000 -0.043 0.000 0.975 59 Q CA -0.190 55.614 55.803 0.001 0.000 0.933 59 Q CB 1.914 30.660 28.738 0.013 0.000 1.195 59 Q HN 0.734 nan 8.270 nan 0.000 0.426 60 V N 2.300 122.186 119.914 -0.046 0.000 2.350 60 V HA 0.464 4.584 4.120 -0.000 0.000 0.276 60 V C 0.071 176.087 176.094 -0.130 0.000 1.028 60 V CA -0.733 61.516 62.300 -0.085 0.000 0.860 60 V CB 1.249 33.062 31.823 -0.016 0.000 0.990 60 V HN 0.777 nan 8.190 nan 0.000 0.453 61 A N 6.334 128.871 122.820 -0.471 0.000 2.309 61 A HA 0.916 5.236 4.320 -0.000 0.000 0.298 61 A C -0.645 176.752 177.584 -0.312 0.000 1.165 61 A CA -0.353 51.251 52.037 -0.722 0.000 0.821 61 A CB 0.381 18.147 19.000 -2.057 0.000 1.102 61 A HN 0.916 nan 8.150 nan 0.000 0.500 62 F N -0.156 119.643 119.950 -0.251 0.000 2.588 62 F HA 0.717 5.244 4.527 0.000 0.000 0.310 62 F C -0.349 175.514 175.800 0.104 0.000 1.082 62 F CA -1.015 56.947 58.000 -0.063 0.000 0.929 62 F CB 1.479 40.448 39.000 -0.052 0.000 1.254 62 F HN 0.578 nan 8.300 nan 0.000 0.455 63 E N 3.124 123.480 120.200 0.261 0.000 2.259 63 E HA 0.410 4.760 4.350 -0.000 0.000 0.281 63 E C -0.793 175.829 176.600 0.038 0.000 1.027 63 E CA -0.534 55.934 56.400 0.114 0.000 0.838 63 E CB 0.993 30.782 29.700 0.148 0.000 1.066 63 E HN 0.718 nan 8.360 nan 0.000 0.401 64 L N 0.000 121.164 121.223 -0.099 0.000 2.949 64 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 64 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 64 L CB 0.000 42.000 42.059 -0.099 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502