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 2rji_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDSTTKELIK KLAEINKcEN EISAKYcDHM IHEEIPLKTc TKEKTRNLcc DATA SEQUENCE AVSDYcMSYF TYDSEEYYDc TKREFDDPSY TcFR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.310 176.300 0.016 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 D N -0.217 120.184 120.400 0.002 0.000 2.133 2 D HA -0.206 4.434 4.640 0.000 0.000 0.195 2 D C 1.834 178.114 176.300 -0.034 0.000 0.997 2 D CA 3.251 57.241 54.000 -0.016 0.000 0.840 2 D CB 0.088 40.875 40.800 -0.021 0.000 0.947 2 D HN 0.396 nan 8.370 nan 0.000 0.452 3 S N -1.404 114.280 115.700 -0.027 0.000 2.359 3 S HA -0.202 4.268 4.470 0.000 0.000 0.224 3 S C 2.124 176.708 174.600 -0.027 0.000 1.035 3 S CA 1.791 59.971 58.200 -0.033 0.000 1.018 3 S CB -1.095 62.092 63.200 -0.022 0.000 0.876 3 S HN 0.243 nan 8.310 nan 0.000 0.448 4 T N 2.123 116.675 114.554 -0.004 0.000 2.708 4 T HA -0.085 4.265 4.350 0.000 0.000 0.266 4 T C 2.052 176.752 174.700 0.000 0.000 1.037 4 T CA 1.947 64.057 62.100 0.016 0.000 1.146 4 T CB -1.148 67.749 68.868 0.048 0.000 0.865 4 T HN 0.580 nan 8.240 nan 0.000 0.435 5 T N 2.408 116.945 114.554 -0.028 0.000 2.635 5 T HA -0.117 4.233 4.350 0.000 0.000 0.267 5 T C 2.071 176.640 174.700 -0.219 0.000 1.040 5 T CA 1.035 63.023 62.100 -0.185 0.000 1.156 5 T CB -0.169 68.607 68.868 -0.153 0.000 0.863 5 T HN 0.303 nan 8.240 nan 0.000 0.430 6 K N 0.996 121.326 120.400 -0.116 0.000 2.097 6 K HA -0.089 4.231 4.320 0.000 0.000 0.206 6 K C 2.311 178.880 176.600 -0.051 0.000 1.049 6 K CA 1.207 57.442 56.287 -0.087 0.000 0.933 6 K CB -0.350 32.056 32.500 -0.157 0.000 0.717 6 K HN 0.594 nan 8.250 nan 0.000 0.442 7 E N 0.973 121.146 120.200 -0.044 0.000 2.051 7 E HA -0.175 4.175 4.350 0.000 0.000 0.192 7 E C 2.041 178.643 176.600 0.003 0.000 0.991 7 E CA 0.742 57.133 56.400 -0.015 0.000 0.799 7 E CB -0.029 29.668 29.700 -0.006 0.000 0.748 7 E HN 0.014 nan 8.360 nan 0.000 0.449 8 L N 0.926 122.150 121.223 0.001 0.000 2.012 8 L HA -0.189 4.151 4.340 0.000 0.000 0.210 8 L C 2.416 179.305 176.870 0.032 0.000 1.073 8 L CA 1.581 56.446 54.840 0.041 0.000 0.748 8 L CB -0.433 41.689 42.059 0.104 0.000 0.891 8 L HN 0.309 nan 8.230 nan 0.000 0.431 9 I N -1.028 119.519 120.570 -0.038 0.000 2.163 9 I HA -0.311 3.859 4.170 0.000 0.000 0.243 9 I C 2.427 178.588 176.117 0.074 0.000 1.085 9 I CA 1.119 62.430 61.300 0.017 0.000 1.347 9 I CB -0.395 37.611 38.000 0.010 0.000 1.044 9 I HN 0.208 nan 8.210 nan 0.000 0.408 10 K N 0.779 121.219 120.400 0.065 0.000 2.097 10 K HA -0.141 4.179 4.320 0.000 0.000 0.206 10 K C 2.057 178.684 176.600 0.046 0.000 1.049 10 K CA 1.179 57.501 56.287 0.057 0.000 0.933 10 K CB -0.295 32.226 32.500 0.034 0.000 0.717 10 K HN 0.264 nan 8.250 nan 0.000 0.442 11 K N 0.944 121.369 120.400 0.042 0.000 2.057 11 K HA -0.005 4.315 4.320 0.000 0.000 0.206 11 K C 2.341 178.972 176.600 0.052 0.000 1.050 11 K CA 0.657 56.969 56.287 0.041 0.000 0.935 11 K CB -0.370 32.153 32.500 0.038 0.000 0.715 11 K HN 0.134 nan 8.250 nan 0.000 0.439 12 L N 0.714 121.979 121.223 0.069 0.000 2.083 12 L HA -0.186 4.154 4.340 0.000 0.000 0.209 12 L C 2.516 179.432 176.870 0.076 0.000 1.083 12 L CA 1.154 56.043 54.840 0.080 0.000 0.752 12 L CB -0.524 41.604 42.059 0.114 0.000 0.899 12 L HN 0.121 nan 8.230 nan 0.000 0.433 13 A N -0.260 122.607 122.820 0.079 0.000 1.908 13 A HA -0.286 4.034 4.320 0.000 0.000 0.218 13 A C 2.265 179.882 177.584 0.055 0.000 1.181 13 A CA 2.039 54.120 52.037 0.075 0.000 0.627 13 A CB -0.539 18.505 19.000 0.073 0.000 0.818 13 A HN 0.518 nan 8.150 nan 0.000 0.445 14 E N -0.468 119.759 120.200 0.045 0.000 2.072 14 E HA -0.132 4.218 4.350 0.000 0.000 0.191 14 E C 1.844 178.464 176.600 0.032 0.000 0.985 14 E CA 1.263 57.683 56.400 0.034 0.000 0.801 14 E CB -0.156 29.561 29.700 0.027 0.000 0.750 14 E HN 0.679 nan 8.360 nan 0.000 0.452 15 I N 0.294 120.886 120.570 0.036 0.000 2.385 15 I HA -0.090 4.080 4.170 0.000 0.000 0.244 15 I C 2.293 178.430 176.117 0.033 0.000 1.089 15 I CA 0.812 62.131 61.300 0.032 0.000 1.410 15 I CB -0.108 37.911 38.000 0.032 0.000 1.117 15 I HN 0.102 nan 8.210 nan 0.000 0.429 16 N N 0.340 119.065 118.700 0.042 0.000 2.368 16 N HA -0.050 4.690 4.740 0.000 0.000 0.176 16 N C 0.557 176.094 175.510 0.045 0.000 1.021 16 N CA 0.412 53.487 53.050 0.042 0.000 0.888 16 N CB 0.283 38.801 38.487 0.051 0.000 0.995 16 N HN 0.090 nan 8.380 nan 0.000 0.437 17 K N -1.464 118.968 120.400 0.052 0.000 1.867 17 K HA -0.266 4.054 4.320 0.000 0.000 0.140 17 K C -0.348 176.291 176.600 0.064 0.000 1.408 17 K CA 1.615 57.934 56.287 0.055 0.000 0.461 17 K CB -1.405 31.120 32.500 0.041 0.000 0.594 17 K HN 0.138 nan 8.250 nan 0.000 0.888 18 c N 1.532 120.165 118.600 0.054 0.000 2.422 18 c HA 0.198 4.768 4.570 0.000 0.000 0.301 18 c C 1.052 175.164 174.090 0.037 0.000 1.444 18 c CA -0.519 55.844 56.329 0.057 0.000 1.771 18 c CB -1.209 41.334 42.510 0.056 0.000 2.834 18 c HN 0.460 nan 8.230 nan 0.000 0.545 19 E N 1.038 121.258 120.200 0.032 0.000 2.418 19 E HA -0.069 4.281 4.350 0.000 0.000 0.197 19 E C 0.980 177.585 176.600 0.008 0.000 1.026 19 E CA 0.378 56.789 56.400 0.018 0.000 0.862 19 E CB 0.122 29.832 29.700 0.016 0.000 0.799 19 E HN 0.577 nan 8.360 nan 0.000 0.518 20 N N 0.665 119.372 118.700 0.012 0.000 2.414 20 N HA -0.014 4.726 4.740 0.000 0.000 0.256 20 N C 0.824 176.323 175.510 -0.018 0.000 1.029 20 N CA 0.583 53.628 53.050 -0.008 0.000 0.948 20 N CB 1.096 39.580 38.487 -0.006 0.000 1.102 20 N HN 0.135 nan 8.380 nan 0.000 0.496 21 E N 4.545 124.722 120.200 -0.038 0.000 2.070 21 E HA -0.186 4.164 4.350 0.000 0.000 0.197 21 E C 1.789 178.346 176.600 -0.072 0.000 1.004 21 E CA 1.534 57.907 56.400 -0.045 0.000 0.805 21 E CB -0.703 28.968 29.700 -0.049 0.000 0.744 21 E HN 0.820 nan 8.360 nan 0.000 0.451 22 I N 0.759 121.247 120.570 -0.138 0.000 2.179 22 I HA -0.227 3.943 4.170 0.000 0.000 0.242 22 I C 2.780 178.807 176.117 -0.149 0.000 1.088 22 I CA 1.661 62.803 61.300 -0.265 0.000 1.357 22 I CB -0.113 37.582 38.000 -0.507 0.000 1.051 22 I HN 0.206 nan 8.210 nan 0.000 0.409 23 S N 0.512 116.182 115.700 -0.050 0.000 2.383 23 S HA -0.092 4.379 4.470 0.000 0.000 0.227 23 S C 2.263 176.963 174.600 0.166 0.000 1.026 23 S CA 1.124 59.403 58.200 0.133 0.000 0.981 23 S CB -0.322 62.964 63.200 0.145 0.000 0.818 23 S HN 0.525 nan 8.310 nan 0.000 0.472 24 A N 2.006 124.870 122.820 0.072 0.000 1.908 24 A HA -0.167 4.153 4.320 0.000 0.000 0.218 24 A C 2.040 179.631 177.584 0.013 0.000 1.181 24 A CA 1.559 53.625 52.037 0.049 0.000 0.627 24 A CB -0.420 18.590 19.000 0.017 0.000 0.818 24 A HN 0.467 nan 8.150 nan 0.000 0.445 25 K N -1.972 118.417 120.400 -0.019 0.000 2.057 25 K HA -0.113 4.207 4.320 0.000 0.000 0.206 25 K C 2.006 178.455 176.600 -0.252 0.000 1.050 25 K CA 1.474 57.672 56.287 -0.149 0.000 0.935 25 K CB -0.361 32.075 32.500 -0.107 0.000 0.715 25 K HN 0.572 nan 8.250 nan 0.000 0.439 26 Y N 1.405 121.660 120.300 -0.075 0.000 2.145 26 Y HA -0.309 4.241 4.550 -0.000 0.000 0.286 26 Y C 2.222 178.161 175.900 0.065 0.000 1.145 26 Y CA 1.151 59.317 58.100 0.110 0.000 1.148 26 Y CB -0.468 38.221 38.460 0.383 0.000 0.981 26 Y HN 0.038 nan 8.280 nan 0.000 0.507 27 c N 0.392 119.063 118.600 0.118 0.000 2.435 27 c HA -0.142 4.428 4.570 0.000 0.000 0.279 27 c C 2.389 176.437 174.090 -0.070 0.000 1.321 27 c CA 1.056 57.383 56.329 -0.003 0.000 1.752 27 c CB -1.023 41.554 42.510 0.111 0.000 1.959 27 c HN 0.585 nan 8.230 nan 0.000 0.500 28 D N 0.034 120.387 120.400 -0.078 0.000 2.123 28 D HA -0.126 4.514 4.640 0.000 0.000 0.196 28 D C 1.720 178.027 176.300 0.011 0.000 0.992 28 D CA 1.436 55.402 54.000 -0.056 0.000 0.833 28 D CB -0.559 40.189 40.800 -0.086 0.000 0.954 28 D HN 0.678 nan 8.370 nan 0.000 0.455 29 H N -0.592 118.450 119.070 -0.048 0.000 2.357 29 H HA -0.035 4.521 4.556 0.001 0.000 0.301 29 H C 2.177 177.429 175.328 -0.127 0.000 1.082 29 H CA 0.599 56.602 56.048 -0.074 0.000 1.342 29 H CB 0.140 29.854 29.762 -0.081 0.000 1.389 29 H HN 0.034 nan 8.280 nan 0.000 0.511 30 M N 0.362 119.871 119.600 -0.151 0.000 2.086 30 M HA -0.158 4.322 4.480 0.000 0.000 0.261 30 M C 2.322 178.481 176.300 -0.235 0.000 1.067 30 M CA 1.078 56.186 55.300 -0.320 0.000 1.116 30 M CB -0.562 31.665 32.600 -0.621 0.000 1.348 30 M HN 0.303 nan 8.290 nan 0.000 0.407 31 I N -0.651 119.825 120.570 -0.156 0.000 2.208 31 I HA -0.330 3.840 4.170 0.000 0.000 0.245 31 I C 2.610 178.706 176.117 -0.034 0.000 1.097 31 I CA 1.579 62.826 61.300 -0.089 0.000 1.363 31 I CB -1.540 36.442 38.000 -0.030 0.000 1.051 31 I HN 0.437 nan 8.210 nan 0.000 0.413 32 H N 1.143 120.174 119.070 -0.064 0.000 2.353 32 H HA -0.123 4.433 4.556 0.000 0.000 0.300 32 H C 1.681 176.974 175.328 -0.059 0.000 1.090 32 H CA 1.675 57.699 56.048 -0.040 0.000 1.327 32 H CB 0.674 30.432 29.762 -0.006 0.000 1.383 32 H HN 0.408 nan 8.280 nan 0.000 0.508 33 E N -0.588 119.592 120.200 -0.034 0.000 2.288 33 E HA 0.012 4.362 4.350 0.000 0.000 0.200 33 E C 1.732 178.261 176.600 -0.117 0.000 0.880 33 E CA 0.127 56.481 56.400 -0.075 0.000 0.971 33 E CB 0.507 30.207 29.700 0.000 0.000 0.954 33 E HN 0.482 nan 8.360 nan 0.000 0.489 34 E N 0.375 120.481 120.200 -0.156 0.000 2.434 34 E HA 0.241 4.591 4.350 0.000 0.000 0.207 34 E C 0.737 177.204 176.600 -0.221 0.000 0.929 34 E CA 0.119 56.410 56.400 -0.183 0.000 1.001 34 E CB 1.453 31.021 29.700 -0.220 0.000 1.016 34 E HN 0.167 nan 8.360 nan 0.000 0.502 35 I N 4.573 124.987 120.570 -0.259 0.000 2.355 35 I HA 0.224 4.394 4.170 0.000 0.000 0.288 35 I C -2.373 173.679 176.117 -0.108 0.000 0.999 35 I CA -2.283 58.875 61.300 -0.236 0.000 1.163 35 I CB 1.764 39.529 38.000 -0.393 0.000 1.316 35 I HN -0.259 nan 8.210 nan 0.000 0.454 36 P HA 0.194 nan 4.420 nan 0.000 0.275 36 P C -0.904 176.400 177.300 0.006 0.000 1.227 36 P CA -0.168 62.918 63.100 -0.024 0.000 0.781 36 P CB 1.059 32.755 31.700 -0.006 0.000 0.906 37 L N 2.840 124.060 121.223 -0.005 0.000 2.264 37 L HA 0.499 4.839 4.340 0.000 0.000 0.287 37 L C 1.298 178.171 176.870 0.006 0.000 1.039 37 L CA 0.039 54.884 54.840 0.008 0.000 0.829 37 L CB 0.732 42.792 42.059 0.001 0.000 1.211 37 L HN 0.562 nan 8.230 nan 0.000 0.427 38 K N 0.842 121.250 120.400 0.014 0.000 2.706 38 K HA 0.123 4.444 4.320 0.000 0.000 0.179 38 K C 1.206 177.813 176.600 0.011 0.000 1.768 38 K CA 0.519 56.812 56.287 0.010 0.000 1.281 38 K CB 0.292 32.798 32.500 0.010 0.000 1.819 38 K HN 0.447 nan 8.250 nan 0.000 0.602 39 T N -0.105 114.459 114.554 0.016 0.000 3.000 39 T HA 0.293 4.643 4.350 0.000 0.000 0.248 39 T C 0.548 175.252 174.700 0.006 0.000 1.034 39 T CA 0.877 62.984 62.100 0.012 0.000 1.060 39 T CB 0.067 68.945 68.868 0.016 0.000 0.983 39 T HN 0.596 nan 8.240 nan 0.000 0.482 40 c N 2.098 120.703 118.600 0.008 0.000 2.848 40 c HA 0.695 5.265 4.570 0.000 0.000 0.317 40 c C 0.778 174.874 174.090 0.009 0.000 1.260 40 c CA -1.335 54.996 56.329 0.003 0.000 1.656 40 c CB 1.461 43.966 42.510 -0.008 0.000 2.174 40 c HN 0.571 nan 8.230 nan 0.000 0.479 41 T N -0.540 114.019 114.554 0.008 0.000 2.855 41 T HA 0.080 4.430 4.350 0.000 0.000 0.314 41 T C 0.999 175.710 174.700 0.018 0.000 1.077 41 T CA 0.024 62.131 62.100 0.012 0.000 1.095 41 T CB 0.508 69.383 68.868 0.011 0.000 0.987 41 T HN 0.847 nan 8.240 nan 0.000 0.546 42 K N 0.655 121.067 120.400 0.019 0.000 2.032 42 K HA -0.231 4.089 4.320 0.000 0.000 0.209 42 K C 2.280 178.898 176.600 0.029 0.000 1.048 42 K CA 1.969 58.270 56.287 0.024 0.000 0.927 42 K CB -0.232 32.281 32.500 0.021 0.000 0.712 42 K HN 0.875 nan 8.250 nan 0.000 0.441 43 E N 0.457 120.673 120.200 0.026 0.000 2.038 43 E HA -0.282 4.068 4.350 0.000 0.000 0.195 43 E C 1.960 178.580 176.600 0.034 0.000 1.000 43 E CA 1.601 58.019 56.400 0.029 0.000 0.803 43 E CB -0.039 29.675 29.700 0.022 0.000 0.750 43 E HN 0.069 nan 8.360 nan 0.000 0.448 44 K N 0.211 120.627 120.400 0.026 0.000 2.032 44 K HA -0.112 4.208 4.320 0.000 0.000 0.209 44 K C 2.018 178.637 176.600 0.032 0.000 1.048 44 K CA 2.328 58.628 56.287 0.021 0.000 0.927 44 K CB -0.793 31.711 32.500 0.006 0.000 0.712 44 K HN 0.133 nan 8.250 nan 0.000 0.441 45 T N 0.301 114.880 114.554 0.042 0.000 2.708 45 T HA -0.111 4.239 4.350 0.000 0.000 0.266 45 T C 1.922 176.710 174.700 0.146 0.000 1.037 45 T CA 1.484 63.638 62.100 0.090 0.000 1.146 45 T CB -0.251 68.673 68.868 0.093 0.000 0.865 45 T HN 0.281 nan 8.240 nan 0.000 0.435 46 R N 0.961 121.517 120.500 0.094 0.000 2.091 46 R HA -0.105 4.235 4.340 0.000 0.000 0.238 46 R C 2.219 178.590 176.300 0.118 0.000 1.136 46 R CA 1.492 57.647 56.100 0.091 0.000 0.959 46 R CB -0.188 30.146 30.300 0.058 0.000 0.856 46 R HN 0.274 nan 8.270 nan 0.000 0.437 47 N N 0.633 119.391 118.700 0.097 0.000 2.166 47 N HA -0.169 4.571 4.740 0.000 0.000 0.186 47 N C 1.569 177.158 175.510 0.131 0.000 1.019 47 N CA 0.799 53.907 53.050 0.097 0.000 0.856 47 N CB -0.277 38.250 38.487 0.066 0.000 0.993 47 N HN 0.137 nan 8.380 nan 0.000 0.426 48 L N 0.572 121.876 121.223 0.135 0.000 2.027 48 L HA -0.089 4.251 4.340 0.000 0.000 0.206 48 L C 2.551 179.640 176.870 0.365 0.000 1.074 48 L CA 1.355 56.291 54.840 0.160 0.000 0.745 48 L CB -0.968 41.069 42.059 -0.035 0.000 0.898 48 L HN 0.257 nan 8.230 nan 0.000 0.433 49 c N -1.038 117.831 118.600 0.449 0.000 2.398 49 c HA -0.269 4.301 4.570 0.000 0.000 0.276 49 c C 3.073 177.393 174.090 0.384 0.000 1.222 49 c CA 1.272 57.865 56.329 0.441 0.000 1.746 49 c CB -1.354 41.257 42.510 0.168 0.000 2.039 49 c HN 0.769 nan 8.230 nan 0.000 0.470 50 c N 0.990 119.753 118.600 0.270 0.000 2.429 50 c HA -0.009 4.561 4.570 0.000 0.000 0.277 50 c C 3.151 177.380 174.090 0.232 0.000 1.262 50 c CA 1.298 57.769 56.329 0.237 0.000 1.733 50 c CB -1.666 40.941 42.510 0.160 0.000 2.010 50 c HN 0.780 nan 8.230 nan 0.000 0.483 51 A N 0.317 123.264 122.820 0.212 0.000 1.908 51 A HA -0.138 4.182 4.320 0.000 0.000 0.218 51 A C 2.297 180.027 177.584 0.243 0.000 1.181 51 A CA 2.284 54.441 52.037 0.201 0.000 0.627 51 A CB -0.813 18.284 19.000 0.160 0.000 0.818 51 A HN 0.371 nan 8.150 nan 0.000 0.445 52 V N -0.468 119.597 119.914 0.253 0.000 2.255 52 V HA -0.242 3.878 4.120 0.000 0.000 0.247 52 V C 2.855 179.088 176.094 0.231 0.000 1.051 52 V CA 2.454 64.870 62.300 0.195 0.000 1.018 52 V CB -0.834 31.044 31.823 0.091 0.000 0.641 52 V HN 0.690 nan 8.190 nan 0.000 0.445 53 S N -0.509 115.371 115.700 0.299 0.000 2.356 53 S HA -0.232 4.238 4.470 0.000 0.000 0.223 53 S C 1.782 176.586 174.600 0.340 0.000 1.032 53 S CA 1.881 60.292 58.200 0.352 0.000 1.005 53 S CB -0.465 63.011 63.200 0.461 0.000 0.867 53 S HN 0.659 nan 8.310 nan 0.000 0.449 54 D N -0.270 120.286 120.400 0.261 0.000 2.117 54 D HA -0.092 4.548 4.640 0.000 0.000 0.197 54 D C 1.624 178.036 176.300 0.186 0.000 0.987 54 D CA 1.215 55.325 54.000 0.184 0.000 0.829 54 D CB -0.599 40.285 40.800 0.140 0.000 0.961 54 D HN 0.616 nan 8.370 nan 0.000 0.460 55 Y N 1.347 121.724 120.300 0.129 0.000 2.097 55 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 55 Y C 2.426 178.450 175.900 0.207 0.000 1.152 55 Y CA 1.473 59.659 58.100 0.143 0.000 1.136 55 Y CB -0.483 38.069 38.460 0.154 0.000 0.975 55 Y HN -0.009 nan 8.280 nan 0.000 0.498 56 c N 0.340 119.099 118.600 0.265 0.000 2.440 56 c HA -0.173 4.398 4.570 0.000 0.000 0.278 56 c C 2.789 177.055 174.090 0.293 0.000 1.295 56 c CA 1.275 57.766 56.329 0.270 0.000 1.738 56 c CB -1.232 41.414 42.510 0.226 0.000 1.987 56 c HN 0.641 nan 8.230 nan 0.000 0.492 57 M N 1.508 121.286 119.600 0.295 0.000 2.374 57 M HA -0.112 4.368 4.480 0.000 0.000 0.264 57 M C 2.343 178.618 176.300 -0.042 0.000 1.067 57 M CA 1.605 57.003 55.300 0.162 0.000 1.103 57 M CB -0.328 32.335 32.600 0.104 0.000 1.402 57 M HN 0.620 nan 8.290 nan 0.000 0.444 58 S N -0.704 114.897 115.700 -0.165 0.000 2.481 58 S HA -0.114 4.356 4.470 0.000 0.000 0.231 58 S C 1.311 175.522 174.600 -0.648 0.000 0.996 58 S CA 0.775 58.743 58.200 -0.386 0.000 0.942 58 S CB -0.371 62.551 63.200 -0.463 0.000 0.768 58 S HN 0.521 nan 8.310 nan 0.000 0.520 59 Y N -0.028 119.970 120.300 -0.503 0.000 2.559 59 Y HA 0.499 5.049 4.550 0.000 0.000 0.279 59 Y C 0.215 175.664 175.900 -0.751 0.000 1.117 59 Y CA -0.591 57.013 58.100 -0.826 0.000 1.263 59 Y CB 0.383 37.921 38.460 -1.536 0.000 1.230 59 Y HN 0.206 nan 8.280 nan 0.000 0.528 60 F N -1.114 118.909 119.950 0.121 0.000 2.588 60 F HA 0.449 4.976 4.527 0.001 0.000 0.314 60 F C 0.182 175.992 175.800 0.017 0.000 1.069 60 F CA -2.023 56.022 58.000 0.074 0.000 0.931 60 F CB 0.698 39.760 39.000 0.104 0.000 1.260 60 F HN -0.460 nan 8.300 nan 0.000 0.465 61 T N 1.340 115.991 114.554 0.163 0.000 2.888 61 T HA -0.011 4.340 4.350 0.000 0.000 0.301 61 T C -0.538 174.085 174.700 -0.129 0.000 1.001 61 T CA 0.088 62.193 62.100 0.008 0.000 1.147 61 T CB -0.214 68.643 68.868 -0.017 0.000 0.931 61 T HN 0.403 nan 8.240 nan 0.000 0.541 62 Y N 3.386 123.454 120.300 -0.386 0.000 2.895 62 Y HA -0.112 4.438 4.550 0.000 0.000 0.334 62 Y C 1.065 176.597 175.900 -0.612 0.000 1.261 62 Y CA 0.730 58.367 58.100 -0.772 0.000 1.560 62 Y CB -0.221 37.898 38.460 -0.569 0.000 1.253 62 Y HN 0.852 nan 8.280 nan 0.000 0.582 63 D N 1.503 121.045 120.400 -1.431 0.000 3.079 63 D HA -0.217 4.423 4.640 0.000 0.000 0.214 63 D C 0.100 175.855 176.300 -0.909 0.000 1.145 63 D CA 1.282 54.597 54.000 -1.142 0.000 0.958 63 D CB -1.491 38.899 40.800 -0.684 0.000 1.117 63 D HN 0.542 nan 8.370 nan 0.000 0.416 64 S N -0.907 114.429 115.700 -0.606 0.000 2.645 64 S HA 0.327 4.797 4.470 0.000 0.000 0.266 64 S C 1.408 175.767 174.600 -0.401 0.000 1.258 64 S CA -0.144 57.838 58.200 -0.362 0.000 0.990 64 S CB 2.249 65.350 63.200 -0.165 0.000 0.967 64 S HN 0.192 nan 8.310 nan 0.000 0.556 65 E N 0.619 120.710 120.200 -0.181 0.000 2.058 65 E HA -0.233 4.117 4.350 0.000 0.000 0.194 65 E C 1.476 177.985 176.600 -0.152 0.000 0.997 65 E CA 1.715 58.076 56.400 -0.065 0.000 0.801 65 E CB -0.189 29.486 29.700 -0.042 0.000 0.746 65 E HN 0.783 nan 8.360 nan 0.000 0.450 66 E N -0.286 119.733 120.200 -0.302 0.000 2.077 66 E HA -0.191 4.159 4.350 0.000 0.000 0.193 66 E C 1.659 177.897 176.600 -0.603 0.000 0.989 66 E CA 1.221 57.221 56.400 -0.667 0.000 0.800 66 E CB -0.524 28.483 29.700 -1.155 0.000 0.746 66 E HN 0.427 nan 8.360 nan 0.000 0.452 67 Y N 0.071 120.143 120.300 -0.380 0.000 2.114 67 Y HA -0.324 4.226 4.550 0.000 0.000 0.284 67 Y C 1.751 177.599 175.900 -0.086 0.000 1.143 67 Y CA 1.634 59.649 58.100 -0.141 0.000 1.135 67 Y CB -0.395 37.926 38.460 -0.232 0.000 0.980 67 Y HN 0.028 nan 8.280 nan 0.000 0.499 68 Y N 0.958 121.195 120.300 -0.106 0.000 2.128 68 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 68 Y C 2.423 178.217 175.900 -0.176 0.000 1.154 68 Y CA 1.409 59.428 58.100 -0.135 0.000 1.149 68 Y CB -1.199 37.257 38.460 -0.006 0.000 0.976 68 Y HN 0.217 nan 8.280 nan 0.000 0.505 69 D N -1.018 119.377 120.400 -0.007 0.000 2.104 69 D HA -0.215 4.425 4.640 0.000 0.000 0.194 69 D C 2.479 178.713 176.300 -0.110 0.000 0.994 69 D CA 1.588 55.544 54.000 -0.072 0.000 0.830 69 D CB -0.916 39.810 40.800 -0.123 0.000 0.959 69 D HN 0.393 nan 8.370 nan 0.000 0.452 70 c N 0.857 119.369 118.600 -0.147 0.000 2.432 70 c HA -0.152 4.418 4.570 0.000 0.000 0.277 70 c C 3.005 176.989 174.090 -0.177 0.000 1.249 70 c CA 2.397 58.690 56.329 -0.061 0.000 1.725 70 c CB -1.202 41.389 42.510 0.135 0.000 2.028 70 c HN 0.537 nan 8.230 nan 0.000 0.477 71 T N -1.082 113.255 114.554 -0.362 0.000 2.737 71 T HA -0.198 4.152 4.350 0.000 0.000 0.265 71 T C 1.981 176.199 174.700 -0.803 0.000 1.038 71 T CA 1.764 63.466 62.100 -0.663 0.000 1.144 71 T CB -0.614 67.903 68.868 -0.586 0.000 0.866 71 T HN 0.694 nan 8.240 nan 0.000 0.434 72 K N 1.062 121.273 120.400 -0.316 0.000 2.063 72 K HA -0.142 4.179 4.320 0.000 0.000 0.208 72 K C 2.735 179.275 176.600 -0.099 0.000 1.048 72 K CA 1.264 57.486 56.287 -0.108 0.000 0.928 72 K CB -0.218 32.278 32.500 -0.005 0.000 0.713 72 K HN 0.379 nan 8.250 nan 0.000 0.442 73 R N 0.420 120.858 120.500 -0.103 0.000 2.091 73 R HA -0.153 4.187 4.340 0.000 0.000 0.238 73 R C 1.678 177.992 176.300 0.023 0.000 1.136 73 R CA 1.730 57.818 56.100 -0.021 0.000 0.959 73 R CB 0.018 30.313 30.300 -0.008 0.000 0.856 73 R HN 0.198 nan 8.270 nan 0.000 0.437 74 E N 0.055 120.212 120.200 -0.071 0.000 2.076 74 E HA -0.127 4.223 4.350 0.000 0.000 0.190 74 E C 1.904 178.577 176.600 0.123 0.000 0.979 74 E CA 0.905 57.348 56.400 0.071 0.000 0.807 74 E CB -0.334 29.321 29.700 -0.074 0.000 0.761 74 E HN 0.307 nan 8.360 nan 0.000 0.454 75 F N 1.805 121.672 119.950 -0.138 0.000 2.216 75 F HA -0.119 4.408 4.527 -0.000 0.000 0.300 75 F C 1.766 177.537 175.800 -0.049 0.000 1.085 75 F CA 0.872 58.653 58.000 -0.364 0.000 1.326 75 F CB -0.590 38.156 39.000 -0.423 0.000 1.027 75 F HN -0.027 nan 8.300 nan 0.000 0.497 76 D N -0.669 119.851 120.400 0.200 0.000 2.349 76 D HA -0.049 4.591 4.640 0.000 0.000 0.215 76 D C 0.303 176.717 176.300 0.191 0.000 1.016 76 D CA 0.361 54.457 54.000 0.160 0.000 0.870 76 D CB -0.329 40.530 40.800 0.097 0.000 0.917 76 D HN 0.108 nan 8.370 nan 0.000 0.524 77 D N 1.061 121.631 120.400 0.285 0.000 2.339 77 D HA 0.024 4.664 4.640 0.000 0.000 0.256 77 D C -1.539 174.921 176.300 0.267 0.000 1.214 77 D CA -1.828 52.327 54.000 0.258 0.000 0.877 77 D CB 1.609 42.587 40.800 0.297 0.000 1.111 77 D HN 0.002 nan 8.370 nan 0.000 0.478 78 P HA -0.106 nan 4.420 nan 0.000 0.234 78 P C 0.935 178.289 177.300 0.090 0.000 1.167 78 P CA 0.499 63.674 63.100 0.125 0.000 0.763 78 P CB 0.127 31.872 31.700 0.074 0.000 0.835 79 S N -2.259 113.466 115.700 0.041 0.000 2.496 79 S HA -0.052 4.418 4.470 0.000 0.000 0.224 79 S C 0.691 175.227 174.600 -0.106 0.000 0.996 79 S CA -0.257 57.906 58.200 -0.062 0.000 0.927 79 S CB -1.089 62.025 63.200 -0.143 0.000 0.774 79 S HN -0.004 nan 8.310 nan 0.000 0.524 80 Y N 2.518 122.826 120.300 0.013 0.000 2.624 80 Y HA 0.302 4.852 4.550 0.000 0.000 0.354 80 Y C 1.859 177.706 175.900 -0.088 0.000 1.051 80 Y CA -0.208 57.836 58.100 -0.093 0.000 1.377 80 Y CB 0.381 38.770 38.460 -0.119 0.000 1.168 80 Y HN 0.126 nan 8.280 nan 0.000 0.525 81 T N 1.177 115.749 114.554 0.030 0.000 2.951 81 T HA -0.139 4.211 4.350 0.000 0.000 0.268 81 T C 1.734 176.435 174.700 0.002 0.000 1.073 81 T CA 1.382 63.492 62.100 0.016 0.000 1.134 81 T CB -0.137 68.725 68.868 -0.009 0.000 0.884 81 T HN 0.830 nan 8.240 nan 0.000 0.479 82 c N 0.616 119.166 118.600 -0.084 0.000 2.468 82 c HA 0.196 4.766 4.570 0.000 0.000 0.277 82 c C 1.815 175.933 174.090 0.045 0.000 1.400 82 c CA -0.203 56.070 56.329 -0.093 0.000 1.770 82 c CB -1.402 40.987 42.510 -0.202 0.000 1.905 82 c HN 0.522 nan 8.230 nan 0.000 0.519 83 F N 1.102 121.097 119.950 0.074 0.000 2.746 83 F HA 0.280 4.807 4.527 0.001 0.000 0.297 83 F C 1.664 177.490 175.800 0.043 0.000 1.113 83 F CA -0.024 57.998 58.000 0.038 0.000 1.367 83 F CB -1.033 38.008 39.000 0.068 0.000 1.111 83 F HN 0.159 nan 8.300 nan 0.000 0.590 84 R N 0.000 120.632 120.500 0.220 0.000 2.786 84 R HA 0.000 4.340 4.340 0.000 0.000 0.208 84 R CA 0.000 56.186 56.100 0.143 0.000 0.921 84 R CB 0.000 30.371 30.300 0.118 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535