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 2wyq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAVTITLKTL QQQTFKIRME PDETVKVLKE KIEAEKGRDA FPVAGQKLIY DATA SEQUENCE AGKILSDDVP IRDYRIDEKN FVVVMVT 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 0.000 176.294 176.300 -0.011 0.000 0.000 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.000 1 M CB 0.000 32.595 32.600 -0.009 0.000 0.000 2 A N 1.886 124.700 122.820 -0.010 0.000 2.507 2 A HA 0.582 4.901 4.320 -0.002 0.000 0.235 2 A C 0.213 177.786 177.584 -0.017 0.000 1.070 2 A CA 0.258 52.288 52.037 -0.012 0.000 0.768 2 A CB -0.325 18.669 19.000 -0.010 0.000 1.011 2 A HN 2.320 nan 8.150 nan 0.000 0.502 3 V N -0.331 119.570 119.914 -0.022 0.000 2.715 3 V HA 0.828 4.947 4.120 -0.002 0.000 0.310 3 V C -0.062 176.009 176.094 -0.037 0.000 1.054 3 V CA -0.460 61.821 62.300 -0.032 0.000 0.928 3 V CB 1.640 33.441 31.823 -0.037 0.000 1.007 3 V HN 0.795 nan 8.190 nan 0.000 0.437 4 T N 6.131 120.656 114.554 -0.048 0.000 2.794 4 T HA 0.673 5.022 4.350 -0.002 0.000 0.280 4 T C -0.385 174.265 174.700 -0.083 0.000 0.987 4 T CA -0.231 61.837 62.100 -0.054 0.000 0.993 4 T CB 0.958 69.797 68.868 -0.047 0.000 0.939 4 T HN 0.601 nan 8.240 nan 0.000 0.449 5 I N 3.159 123.674 120.570 -0.092 0.000 2.404 5 I HA 0.353 4.522 4.170 -0.002 0.000 0.293 5 I C 0.380 176.406 176.117 -0.152 0.000 0.992 5 I CA -0.672 60.549 61.300 -0.132 0.000 1.149 5 I CB 1.576 39.494 38.000 -0.136 0.000 1.315 5 I HN 0.537 nan 8.210 nan 0.000 0.446 6 T N 7.125 121.582 114.554 -0.162 0.000 2.758 6 T HA 0.665 5.013 4.350 -0.002 0.000 0.285 6 T C -0.044 174.594 174.700 -0.103 0.000 0.981 6 T CA -0.405 61.605 62.100 -0.150 0.000 0.965 6 T CB 1.296 70.061 68.868 -0.171 0.000 0.927 6 T HN 0.200 nan 8.240 nan 0.000 0.448 7 L N 2.885 123.912 121.223 -0.328 0.000 2.334 7 L HA 0.650 4.988 4.340 -0.002 0.000 0.272 7 L C 0.133 176.850 176.870 -0.255 0.000 1.020 7 L CA -0.628 53.965 54.840 -0.412 0.000 0.812 7 L CB 1.495 42.939 42.059 -1.026 0.000 1.264 7 L HN 0.431 nan 8.230 nan 0.000 0.439 8 K N 0.620 120.945 120.400 -0.124 0.000 2.397 8 K HA 0.579 4.898 4.320 -0.002 0.000 0.253 8 K C -0.657 175.944 176.600 0.002 0.000 0.932 8 K CA -0.502 55.698 56.287 -0.145 0.000 0.795 8 K CB 1.728 33.980 32.500 -0.413 0.000 1.159 8 K HN 0.770 nan 8.250 nan 0.000 0.424 9 T N 0.538 115.146 114.554 0.090 0.000 2.862 9 T HA 0.189 4.537 4.350 -0.002 0.000 0.276 9 T C 1.272 176.026 174.700 0.089 0.000 0.974 9 T CA -0.829 61.381 62.100 0.183 0.000 0.966 9 T CB 0.885 69.938 68.868 0.307 0.000 1.072 9 T HN 0.669 nan 8.240 nan 0.000 0.538 10 L N 0.175 121.461 121.223 0.104 0.000 2.265 10 L HA -0.030 4.308 4.340 -0.002 0.000 0.215 10 L C 2.069 178.958 176.870 0.032 0.000 1.117 10 L CA 1.326 56.193 54.840 0.045 0.000 0.782 10 L CB -0.338 41.741 42.059 0.033 0.000 0.914 10 L HN 0.684 nan 8.230 nan 0.000 0.441 11 Q N -0.036 119.799 119.800 0.058 0.000 2.373 11 Q HA 0.013 4.351 4.340 -0.002 0.000 0.206 11 Q C 0.111 176.123 176.000 0.020 0.000 0.942 11 Q CA 0.074 55.901 55.803 0.040 0.000 0.953 11 Q CB 0.194 28.968 28.738 0.059 0.000 1.022 11 Q HN 0.356 nan 8.270 nan 0.000 0.502 12 Q N -1.519 118.281 119.800 -0.001 0.000 2.493 12 Q HA -0.175 4.164 4.340 -0.002 0.000 0.260 12 Q C -0.756 175.223 176.000 -0.034 0.000 0.905 12 Q CA 0.712 56.485 55.803 -0.050 0.000 1.140 12 Q CB -1.790 26.918 28.738 -0.050 0.000 1.435 12 Q HN 0.423 nan 8.270 nan 0.000 0.581 13 Q N 0.907 120.721 119.800 0.023 0.000 2.235 13 Q HA 0.549 4.887 4.340 -0.002 0.000 0.250 13 Q C 0.759 176.820 176.000 0.102 0.000 0.909 13 Q CA 0.212 56.053 55.803 0.063 0.000 0.910 13 Q CB 1.481 30.270 28.738 0.086 0.000 1.223 13 Q HN 0.333 nan 8.270 nan 0.000 0.432 14 T N -0.980 113.648 114.554 0.124 0.000 2.912 14 T HA 0.883 5.231 4.350 -0.002 0.000 0.288 14 T C -0.407 174.469 174.700 0.293 0.000 1.030 14 T CA -0.706 61.481 62.100 0.144 0.000 1.020 14 T CB 0.945 69.893 68.868 0.134 0.000 1.056 14 T HN 0.503 nan 8.240 nan 0.000 0.480 15 F N -1.797 118.175 119.950 0.037 0.000 2.770 15 F HA 0.748 5.275 4.527 -0.000 0.000 0.313 15 F C -1.648 174.162 175.800 0.017 0.000 1.154 15 F CA -1.411 56.592 58.000 0.005 0.000 0.923 15 F CB 1.275 40.245 39.000 -0.051 0.000 1.301 15 F HN 0.634 nan 8.300 nan 0.000 0.449 16 K N 2.216 122.675 120.400 0.098 0.000 2.259 16 K HA 0.757 5.076 4.320 -0.002 0.000 0.249 16 K C -1.478 175.166 176.600 0.073 0.000 0.942 16 K CA -0.990 55.290 56.287 -0.011 0.000 0.816 16 K CB 2.454 34.954 32.500 0.001 0.000 1.155 16 K HN 0.494 nan 8.250 nan 0.000 0.428 17 I N 2.299 122.871 120.570 0.003 0.000 2.533 17 I HA 0.360 4.529 4.170 -0.002 0.000 0.290 17 I C -0.383 175.733 176.117 -0.002 0.000 1.056 17 I CA -0.664 60.657 61.300 0.035 0.000 1.057 17 I CB 1.874 39.900 38.000 0.043 0.000 1.240 17 I HN 0.520 nan 8.210 nan 0.000 0.423 18 R N 6.898 127.403 120.500 0.008 0.000 2.407 18 R HA 0.815 5.154 4.340 -0.002 0.000 0.303 18 R C -0.285 176.014 176.300 -0.001 0.000 0.981 18 R CA -0.453 55.645 56.100 -0.004 0.000 0.905 18 R CB 2.064 32.363 30.300 -0.000 0.000 1.099 18 R HN 0.701 nan 8.270 nan 0.000 0.459 19 M N -0.837 118.758 119.600 -0.008 0.000 2.721 19 M HA 0.525 5.003 4.480 -0.002 0.000 0.271 19 M C -1.235 175.060 176.300 -0.007 0.000 1.259 19 M CA -1.128 54.170 55.300 -0.004 0.000 0.835 19 M CB 2.137 34.735 32.600 -0.003 0.000 1.689 19 M HN 0.160 nan 8.290 nan 0.000 0.470 20 E N 1.590 121.788 120.200 -0.003 0.000 2.319 20 E HA 0.324 4.673 4.350 -0.002 0.000 0.268 20 E C -1.978 174.619 176.600 -0.005 0.000 1.050 20 E CA -1.763 54.634 56.400 -0.005 0.000 0.878 20 E CB 1.049 30.748 29.700 -0.002 0.000 1.066 20 E HN 0.436 nan 8.360 nan 0.000 0.406 21 P HA -0.137 nan 4.420 nan 0.000 0.221 21 P C 0.595 177.891 177.300 -0.006 0.000 1.150 21 P CA 1.145 64.240 63.100 -0.009 0.000 0.800 21 P CB 0.284 31.977 31.700 -0.012 0.000 0.787 22 D N -0.840 119.557 120.400 -0.005 0.000 2.348 22 D HA -0.044 4.594 4.640 -0.002 0.000 0.211 22 D C 0.435 176.737 176.300 0.002 0.000 0.998 22 D CA 0.174 54.172 54.000 -0.004 0.000 0.873 22 D CB -0.595 40.202 40.800 -0.005 0.000 0.925 22 D HN 0.196 nan 8.370 nan 0.000 0.524 23 E N 0.962 121.166 120.200 0.005 0.000 2.383 23 E HA 0.207 4.556 4.350 -0.002 0.000 0.264 23 E C 0.460 177.072 176.600 0.021 0.000 1.050 23 E CA -0.089 56.318 56.400 0.012 0.000 0.896 23 E CB 0.872 30.579 29.700 0.011 0.000 0.982 23 E HN 0.268 nan 8.360 nan 0.000 0.424 24 T N -1.588 112.982 114.554 0.027 0.000 2.847 24 T HA 0.101 4.450 4.350 -0.002 0.000 0.279 24 T C 1.377 176.109 174.700 0.054 0.000 0.984 24 T CA -0.912 61.214 62.100 0.043 0.000 0.988 24 T CB 0.989 69.881 68.868 0.040 0.000 1.040 24 T HN 0.179 nan 8.240 nan 0.000 0.528 25 V N 1.120 121.083 119.914 0.082 0.000 2.324 25 V HA -0.191 3.927 4.120 -0.002 0.000 0.250 25 V C 2.857 178.982 176.094 0.052 0.000 1.060 25 V CA 2.363 64.706 62.300 0.072 0.000 1.042 25 V CB -1.011 30.873 31.823 0.103 0.000 0.650 25 V HN 1.008 nan 8.190 nan 0.000 0.450 26 K N -0.140 120.291 120.400 0.052 0.000 2.032 26 K HA -0.190 4.128 4.320 -0.002 0.000 0.209 26 K C 2.032 178.656 176.600 0.040 0.000 1.048 26 K CA 1.856 58.170 56.287 0.044 0.000 0.927 26 K CB -0.263 32.261 32.500 0.039 0.000 0.712 26 K HN 0.338 nan 8.250 nan 0.000 0.441 27 V N 1.498 121.433 119.914 0.035 0.000 2.343 27 V HA -0.250 3.868 4.120 -0.002 0.000 0.247 27 V C 2.257 178.371 176.094 0.033 0.000 1.051 27 V CA 1.554 63.873 62.300 0.030 0.000 1.036 27 V CB -0.496 31.341 31.823 0.024 0.000 0.654 27 V HN 0.378 nan 8.190 nan 0.000 0.451 28 L N 0.405 121.647 121.223 0.033 0.000 2.012 28 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 28 L C 2.396 179.297 176.870 0.052 0.000 1.073 28 L CA 2.013 56.873 54.840 0.033 0.000 0.748 28 L CB -0.839 41.230 42.059 0.016 0.000 0.891 28 L HN 0.242 nan 8.230 nan 0.000 0.431 29 K N -0.505 119.928 120.400 0.055 0.000 2.063 29 K HA -0.200 4.119 4.320 -0.002 0.000 0.208 29 K C 1.964 178.608 176.600 0.072 0.000 1.048 29 K CA 1.893 58.224 56.287 0.074 0.000 0.928 29 K CB -0.226 32.316 32.500 0.069 0.000 0.713 29 K HN 0.493 nan 8.250 nan 0.000 0.442 30 E N 0.902 121.134 120.200 0.054 0.000 2.077 30 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 30 E C 1.901 178.526 176.600 0.041 0.000 0.989 30 E CA 1.283 57.709 56.400 0.044 0.000 0.800 30 E CB 0.043 29.764 29.700 0.034 0.000 0.746 30 E HN 0.241 nan 8.360 nan 0.000 0.452 31 K N 0.488 120.915 120.400 0.044 0.000 2.057 31 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 31 K C 2.140 178.772 176.600 0.055 0.000 1.049 31 K CA 1.059 57.373 56.287 0.044 0.000 0.931 31 K CB -0.127 32.401 32.500 0.047 0.000 0.714 31 K HN 0.115 nan 8.250 nan 0.000 0.440 32 I N 1.194 121.816 120.570 0.085 0.000 2.163 32 I HA -0.291 3.878 4.170 -0.002 0.000 0.243 32 I C 2.648 178.755 176.117 -0.017 0.000 1.085 32 I CA 1.348 62.701 61.300 0.089 0.000 1.347 32 I CB -0.237 37.862 38.000 0.166 0.000 1.044 32 I HN 0.277 nan 8.210 nan 0.000 0.408 33 E N 1.252 121.478 120.200 0.044 0.000 2.077 33 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 33 E C 2.267 178.869 176.600 0.003 0.000 0.989 33 E CA 1.321 57.752 56.400 0.053 0.000 0.800 33 E CB -0.028 29.714 29.700 0.071 0.000 0.746 33 E HN 0.494 nan 8.360 nan 0.000 0.452 34 A N 1.083 123.900 122.820 -0.005 0.000 1.933 34 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 34 A C 2.015 179.563 177.584 -0.060 0.000 1.175 34 A CA 1.430 53.455 52.037 -0.020 0.000 0.628 34 A CB -0.324 18.672 19.000 -0.006 0.000 0.814 34 A HN 0.208 nan 8.150 nan 0.000 0.444 35 E N -0.446 119.691 120.200 -0.105 0.000 2.122 35 E HA -0.032 4.317 4.350 -0.002 0.000 0.190 35 E C 1.317 177.736 176.600 -0.302 0.000 0.977 35 E CA 0.821 57.105 56.400 -0.192 0.000 0.820 35 E CB -0.007 29.559 29.700 -0.223 0.000 0.770 35 E HN 0.411 nan 8.360 nan 0.000 0.462 36 K N -0.600 119.590 120.400 -0.349 0.000 2.373 36 K HA 0.241 4.559 4.320 -0.002 0.000 0.200 36 K C 0.500 177.058 176.600 -0.069 0.000 1.054 36 K CA 0.523 56.566 56.287 -0.407 0.000 1.065 36 K CB 1.610 33.526 32.500 -0.974 0.000 0.886 36 K HN 0.151 nan 8.250 nan 0.000 0.546 37 G N 1.674 110.468 108.800 -0.011 0.000 2.712 37 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.686 37 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.686 37 G C 0.141 175.104 174.900 0.104 0.000 1.181 37 G CA -0.185 44.944 45.100 0.048 0.000 0.762 37 G HN 0.144 nan 8.290 nan 0.000 0.641 38 R N 0.458 120.994 120.500 0.061 0.000 2.148 38 R HA -0.092 4.247 4.340 -0.002 0.000 0.227 38 R C 2.047 178.370 176.300 0.038 0.000 1.103 38 R CA 2.158 58.290 56.100 0.053 0.000 0.983 38 R CB -0.271 30.047 30.300 0.030 0.000 0.874 38 R HN 0.681 nan 8.270 nan 0.000 0.451 39 D N -0.409 120.011 120.400 0.033 0.000 2.084 39 D HA -0.128 4.511 4.640 -0.002 0.000 0.194 39 D C 1.489 177.772 176.300 -0.028 0.000 0.990 39 D CA 1.812 55.815 54.000 0.005 0.000 0.826 39 D CB 0.054 40.860 40.800 0.010 0.000 0.971 39 D HN 0.315 nan 8.370 nan 0.000 0.453 40 A N -1.561 121.248 122.820 -0.018 0.000 2.140 40 A HA 0.235 4.554 4.320 -0.002 0.000 0.209 40 A C 0.570 177.837 177.584 -0.529 0.000 1.181 40 A CA -0.063 51.846 52.037 -0.213 0.000 0.824 40 A CB 0.108 19.022 19.000 -0.143 0.000 0.879 40 A HN 0.263 nan 8.150 nan 0.000 0.480 41 F N 0.880 120.822 119.950 -0.014 0.000 2.688 41 F HA 0.274 4.800 4.527 -0.002 0.000 0.376 41 F C -2.505 173.296 175.800 0.003 0.000 1.428 41 F CA -2.665 55.334 58.000 -0.001 0.000 1.156 41 F CB 0.950 39.946 39.000 -0.006 0.000 1.141 41 F HN 0.007 nan 8.300 nan 0.000 0.521 42 P HA 0.003 nan 4.420 nan 0.000 0.268 42 P C 1.251 178.592 177.300 0.068 0.000 1.204 42 P CA 0.360 63.494 63.100 0.057 0.000 0.768 42 P CB 1.958 33.667 31.700 0.016 0.000 0.842 43 V N 3.722 123.676 119.914 0.066 0.000 2.278 43 V HA -0.331 3.788 4.120 -0.002 0.000 0.251 43 V C 2.620 178.743 176.094 0.049 0.000 1.062 43 V CA 3.081 65.420 62.300 0.064 0.000 1.038 43 V CB -1.696 30.158 31.823 0.051 0.000 0.646 43 V HN 0.702 nan 8.190 nan 0.000 0.447 44 A N -0.105 122.736 122.820 0.034 0.000 2.067 44 A HA 0.003 4.322 4.320 -0.002 0.000 0.219 44 A C 2.245 179.840 177.584 0.018 0.000 1.158 44 A CA 1.652 53.703 52.037 0.024 0.000 0.661 44 A CB -0.730 18.279 19.000 0.016 0.000 0.801 44 A HN 0.584 nan 8.150 nan 0.000 0.452 45 G N -1.281 107.527 108.800 0.014 0.000 2.744 45 G HA2 0.154 4.113 3.960 -0.002 0.000 0.211 45 G HA3 0.154 4.113 3.960 -0.002 0.000 0.211 45 G C 0.702 175.609 174.900 0.012 0.000 1.146 45 G CA -0.211 44.888 45.100 -0.000 0.000 0.787 45 G HN 0.588 nan 8.290 nan 0.000 0.534 46 Q N 0.849 120.676 119.800 0.044 0.000 2.337 46 Q HA 0.288 4.626 4.340 -0.002 0.000 0.270 46 Q C -0.541 175.493 176.000 0.056 0.000 1.002 46 Q CA 0.355 56.204 55.803 0.077 0.000 0.888 46 Q CB 0.816 29.630 28.738 0.128 0.000 1.222 46 Q HN -0.022 nan 8.270 nan 0.000 0.400 47 K N 3.336 123.769 120.400 0.056 0.000 2.413 47 K HA 0.460 4.778 4.320 -0.002 0.000 0.257 47 K C -0.926 175.701 176.600 0.045 0.000 0.946 47 K CA -0.400 55.910 56.287 0.038 0.000 0.823 47 K CB 1.422 33.937 32.500 0.025 0.000 1.109 47 K HN 0.525 nan 8.250 nan 0.000 0.427 48 L N 4.212 125.449 121.223 0.022 0.000 2.307 48 L HA 0.527 4.866 4.340 -0.002 0.000 0.284 48 L C -0.230 176.633 176.870 -0.013 0.000 1.023 48 L CA -0.996 53.850 54.840 0.009 0.000 0.810 48 L CB 1.052 43.099 42.059 -0.020 0.000 1.231 48 L HN 0.315 nan 8.230 nan 0.000 0.423 49 I N 3.617 124.198 120.570 0.018 0.000 2.436 49 I HA 0.430 4.598 4.170 -0.002 0.000 0.289 49 I C -1.026 175.147 176.117 0.092 0.000 1.010 49 I CA -0.655 60.660 61.300 0.025 0.000 1.098 49 I CB 1.523 39.535 38.000 0.021 0.000 1.266 49 I HN 0.523 nan 8.210 nan 0.000 0.434 50 Y N 4.242 124.487 120.300 -0.092 0.000 2.480 50 Y HA 0.537 5.084 4.550 -0.005 0.000 0.329 50 Y C 0.411 176.281 175.900 -0.050 0.000 1.127 50 Y CA -0.300 57.756 58.100 -0.073 0.000 1.037 50 Y CB 1.906 40.299 38.460 -0.112 0.000 1.320 50 Y HN 0.795 nan 8.280 nan 0.000 0.446 51 A N 3.280 125.740 122.820 -0.600 0.000 2.822 51 A HA 0.041 4.359 4.320 -0.002 0.000 0.287 51 A C 1.604 179.116 177.584 -0.120 0.000 1.479 51 A CA 1.854 53.668 52.037 -0.373 0.000 0.779 51 A CB -2.228 16.631 19.000 -0.234 0.000 1.022 51 A HN 2.645 nan 8.150 nan 0.000 0.532 52 G N -2.284 106.455 108.800 -0.101 0.000 2.148 52 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.254 52 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.254 52 G C 0.008 174.904 174.900 -0.008 0.000 0.981 52 G CA 1.252 46.327 45.100 -0.042 0.000 0.670 52 G HN 1.275 nan 8.290 nan 0.000 0.528 53 K N -0.802 119.597 120.400 -0.001 0.000 2.340 53 K HA 0.725 5.044 4.320 -0.002 0.000 0.244 53 K C -0.513 176.077 176.600 -0.016 0.000 0.973 53 K CA -1.183 55.115 56.287 0.017 0.000 0.828 53 K CB 1.784 34.327 32.500 0.071 0.000 1.226 53 K HN 0.059 nan 8.250 nan 0.000 0.437 54 I N 2.573 123.139 120.570 -0.006 0.000 2.304 54 I HA 0.172 4.341 4.170 -0.002 0.000 0.291 54 I C -0.233 175.852 176.117 -0.053 0.000 1.018 54 I CA -0.305 60.983 61.300 -0.021 0.000 1.260 54 I CB 0.525 38.528 38.000 0.006 0.000 1.390 54 I HN 0.258 nan 8.210 nan 0.000 0.475 55 L N 5.187 126.320 121.223 -0.148 0.000 2.410 55 L HA 0.257 4.596 4.340 -0.002 0.000 0.273 55 L C 0.550 177.415 176.870 -0.008 0.000 1.152 55 L CA 0.036 54.708 54.840 -0.280 0.000 0.855 55 L CB 0.460 42.247 42.059 -0.453 0.000 1.129 55 L HN 0.580 nan 8.230 nan 0.000 0.463 56 S N 1.210 117.012 115.700 0.170 0.000 2.525 56 S HA 0.091 4.559 4.470 -0.002 0.000 0.278 56 S C 0.541 175.229 174.600 0.146 0.000 1.234 56 S CA -0.738 57.556 58.200 0.157 0.000 1.058 56 S CB 1.355 64.662 63.200 0.179 0.000 0.983 56 S HN 0.568 nan 8.310 nan 0.000 0.495 57 D N 1.941 122.395 120.400 0.089 0.000 2.133 57 D HA -0.117 4.521 4.640 -0.002 0.000 0.195 57 D C 0.700 177.043 176.300 0.073 0.000 0.997 57 D CA 1.440 55.483 54.000 0.072 0.000 0.840 57 D CB -0.004 40.827 40.800 0.052 0.000 0.947 57 D HN 0.498 nan 8.370 nan 0.000 0.452 58 D N -0.219 120.221 120.400 0.066 0.000 2.328 58 D HA 0.041 4.679 4.640 -0.002 0.000 0.221 58 D C -0.159 176.166 176.300 0.041 0.000 1.072 58 D CA -0.015 54.013 54.000 0.047 0.000 0.850 58 D CB 0.535 41.355 40.800 0.032 0.000 0.922 58 D HN 0.005 nan 8.370 nan 0.000 0.516 59 V N 2.683 122.639 119.914 0.070 0.000 2.488 59 V HA 0.180 4.299 4.120 -0.002 0.000 0.277 59 V C -2.057 174.061 176.094 0.039 0.000 1.046 59 V CA -1.661 60.655 62.300 0.028 0.000 0.986 59 V CB 1.145 32.967 31.823 -0.000 0.000 0.989 59 V HN -0.083 nan 8.190 nan 0.000 0.475 60 P HA 0.079 nan 4.420 nan 0.000 0.265 60 P C 0.897 178.209 177.300 0.020 0.000 1.193 60 P CA -0.184 62.918 63.100 0.002 0.000 0.765 60 P CB 0.405 32.092 31.700 -0.022 0.000 0.823 61 I N 3.314 123.914 120.570 0.050 0.000 2.264 61 I HA -0.282 3.887 4.170 -0.002 0.000 0.248 61 I C 2.206 178.355 176.117 0.053 0.000 1.111 61 I CA 1.509 62.859 61.300 0.084 0.000 1.382 61 I CB -1.208 36.813 38.000 0.036 0.000 1.060 61 I HN 0.288 nan 8.210 nan 0.000 0.418 62 R N 1.024 121.527 120.500 0.004 0.000 2.139 62 R HA -0.207 4.132 4.340 -0.002 0.000 0.243 62 R C 1.326 177.609 176.300 -0.028 0.000 1.145 62 R CA 2.076 58.168 56.100 -0.012 0.000 0.976 62 R CB -1.259 29.030 30.300 -0.019 0.000 0.866 62 R HN 0.333 nan 8.270 nan 0.000 0.449 63 D N -0.225 120.125 120.400 -0.084 0.000 2.310 63 D HA -0.116 4.523 4.640 -0.002 0.000 0.212 63 D C 0.852 177.018 176.300 -0.225 0.000 0.965 63 D CA 0.976 54.866 54.000 -0.182 0.000 0.879 63 D CB -0.083 40.543 40.800 -0.289 0.000 0.921 63 D HN 0.393 nan 8.370 nan 0.000 0.510 64 Y N 0.157 120.456 120.300 -0.002 0.000 2.482 64 Y HA 0.204 4.752 4.550 -0.004 0.000 0.270 64 Y C 0.386 176.302 175.900 0.028 0.000 1.152 64 Y CA -0.055 58.058 58.100 0.023 0.000 1.292 64 Y CB 0.094 38.553 38.460 -0.000 0.000 1.070 64 Y HN -0.240 nan 8.280 nan 0.000 0.528 65 R N 0.499 121.063 120.500 0.106 0.000 3.264 65 R HA -0.202 4.137 4.340 -0.002 0.000 0.251 65 R C -0.897 175.439 176.300 0.060 0.000 0.971 65 R CA 0.363 56.505 56.100 0.071 0.000 0.658 65 R CB -2.558 27.794 30.300 0.086 0.000 1.095 65 R HN 0.289 nan 8.270 nan 0.000 0.443 66 I N 0.917 121.430 120.570 -0.094 0.000 2.396 66 I HA 0.028 4.197 4.170 -0.002 0.000 0.289 66 I C 0.927 176.956 176.117 -0.148 0.000 1.056 66 I CA -0.149 60.940 61.300 -0.352 0.000 1.365 66 I CB 0.556 38.189 38.000 -0.612 0.000 1.407 66 I HN 0.056 nan 8.210 nan 0.000 0.509 67 D N 5.871 126.260 120.400 -0.018 0.000 2.308 67 D HA 0.102 4.740 4.640 -0.002 0.000 0.251 67 D C 1.159 177.420 176.300 -0.064 0.000 1.127 67 D CA 0.157 54.155 54.000 -0.002 0.000 0.876 67 D CB 1.501 42.340 40.800 0.065 0.000 1.176 67 D HN 0.690 nan 8.370 nan 0.000 0.446 68 E N 3.120 123.270 120.200 -0.082 0.000 2.331 68 E HA -0.185 4.164 4.350 -0.002 0.000 0.199 68 E C 1.817 178.327 176.600 -0.149 0.000 1.008 68 E CA 2.040 58.373 56.400 -0.111 0.000 0.843 68 E CB -0.834 28.815 29.700 -0.085 0.000 0.761 68 E HN 0.645 nan 8.360 nan 0.000 0.507 69 K N 0.373 120.695 120.400 -0.129 0.000 2.365 69 K HA 0.109 4.428 4.320 -0.002 0.000 0.197 69 K C 0.795 177.228 176.600 -0.279 0.000 1.042 69 K CA 0.570 56.747 56.287 -0.184 0.000 0.987 69 K CB -0.058 32.376 32.500 -0.111 0.000 0.779 69 K HN 0.357 nan 8.250 nan 0.000 0.484 70 N N 0.583 119.187 118.700 -0.160 0.000 2.444 70 N HA 0.392 5.130 4.740 -0.002 0.000 0.262 70 N C -1.223 174.297 175.510 0.016 0.000 0.974 70 N CA -0.868 52.158 53.050 -0.040 0.000 0.933 70 N CB 0.511 39.124 38.487 0.210 0.000 1.137 70 N HN 0.196 nan 8.380 nan 0.000 0.498 71 F N 0.630 120.636 119.950 0.092 0.000 2.572 71 F HA 0.040 4.568 4.527 0.002 0.000 0.370 71 F C 1.019 176.901 175.800 0.137 0.000 1.103 71 F CA -0.272 57.757 58.000 0.048 0.000 1.286 71 F CB 0.341 39.346 39.000 0.008 0.000 1.105 71 F HN 0.071 nan 8.300 nan 0.000 0.583 72 V N 5.010 125.069 119.914 0.241 0.000 2.406 72 V HA 0.221 4.340 4.120 -0.002 0.000 0.272 72 V C -0.058 176.098 176.094 0.103 0.000 1.043 72 V CA -0.784 61.614 62.300 0.164 0.000 0.915 72 V CB 1.168 32.983 31.823 -0.012 0.000 0.988 72 V HN 0.461 nan 8.190 nan 0.000 0.466 73 V N 5.975 125.951 119.914 0.102 0.000 2.498 73 V HA 0.297 4.415 4.120 -0.002 0.000 0.279 73 V C 0.133 176.268 176.094 0.068 0.000 1.048 73 V CA -0.294 62.042 62.300 0.059 0.000 0.967 73 V CB 1.699 33.547 31.823 0.043 0.000 0.988 73 V HN 0.620 nan 8.190 nan 0.000 0.473 74 V N 7.737 127.713 119.914 0.105 0.000 2.357 74 V HA 0.636 4.755 4.120 -0.002 0.000 0.284 74 V C -0.279 175.937 176.094 0.204 0.000 1.018 74 V CA -0.376 62.029 62.300 0.174 0.000 0.841 74 V CB 1.299 33.280 31.823 0.262 0.000 0.991 74 V HN 0.949 nan 8.190 nan 0.000 0.437 75 M N 6.855 126.532 119.600 0.128 0.000 2.664 75 M HA 0.777 5.255 4.480 -0.002 0.000 0.314 75 M C -1.727 174.592 176.300 0.031 0.000 1.200 75 M CA -0.458 54.884 55.300 0.070 0.000 0.916 75 M CB 2.209 34.830 32.600 0.036 0.000 1.717 75 M HN 0.426 nan 8.290 nan 0.000 0.470 76 V N 2.164 122.048 119.914 -0.051 0.000 2.531 76 V HA 0.592 4.710 4.120 -0.002 0.000 0.301 76 V C -0.035 176.016 176.094 -0.073 0.000 1.034 76 V CA -0.619 61.625 62.300 -0.093 0.000 0.865 76 V CB 1.459 33.123 31.823 -0.265 0.000 0.995 76 V HN 1.005 nan 8.190 nan 0.000 0.424 77 T N 0.000 114.527 114.554 -0.045 0.000 0.000 77 T HA 0.000 4.349 4.350 -0.002 0.000 0.000 77 T CA 0.000 62.079 62.100 -0.035 0.000 0.000 77 T CB 0.000 68.858 68.868 -0.018 0.000 0.000 77 T HN 0.000 nan 8.240 nan 0.000 0.000