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 2x9u_1_C DATA FIRST_RESID 2 DATA SEQUENCE PKHGKRYRAL LEKVDPNKVY TIDEAARLVK ELATAKFDET VEVHAKLGID DATA SEQUENCE PRRSDQXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXNDKTGA IHAPVGKASF PPEKLADNIR AFIRALEAHK DATA SEQUENCE PEGAKGTFLR SVYVTTTMGP SVRINPHS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 0.000 0.000 1.155 2 P CA 0.000 63.107 63.100 0.012 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 K N -0.395 119.992 120.400 -0.022 0.000 2.443 3 K HA 0.219 4.539 4.320 0.000 0.000 0.200 3 K C 0.189 176.832 176.600 0.072 0.000 1.278 3 K CA 0.811 57.050 56.287 -0.079 0.000 0.925 3 K CB 0.798 33.132 32.500 -0.276 0.000 1.225 3 K HN 0.558 nan 8.250 nan 0.000 0.514 4 H N -1.835 117.277 119.070 0.070 0.000 2.941 4 H HA 0.463 5.019 4.556 0.000 0.000 0.344 4 H C -0.387 175.004 175.328 0.104 0.000 1.235 4 H CA -1.166 54.939 56.048 0.095 0.000 1.149 4 H CB 1.813 31.711 29.762 0.226 0.000 1.885 4 H HN 0.116 nan 8.280 nan 0.000 0.558 5 G N 0.380 109.327 108.800 0.246 0.000 2.425 5 G HA2 0.063 4.023 3.960 0.000 0.000 0.302 5 G HA3 0.063 4.023 3.960 0.000 0.000 0.302 5 G C 0.687 175.699 174.900 0.187 0.000 1.159 5 G CA -0.418 44.780 45.100 0.162 0.000 0.865 5 G HN 0.498 nan 8.290 nan 0.000 0.515 6 K N 0.444 120.915 120.400 0.118 0.000 2.147 6 K HA -0.092 4.228 4.320 0.000 0.000 0.205 6 K C 2.231 178.884 176.600 0.088 0.000 1.049 6 K CA 0.475 56.815 56.287 0.088 0.000 0.936 6 K CB -0.122 32.408 32.500 0.050 0.000 0.722 6 K HN 0.471 nan 8.250 nan 0.000 0.446 7 R N 0.347 120.907 120.500 0.099 0.000 2.226 7 R HA -0.213 4.127 4.340 0.000 0.000 0.246 7 R C 1.782 178.163 176.300 0.134 0.000 1.161 7 R CA 1.459 57.616 56.100 0.095 0.000 0.997 7 R CB -0.448 29.908 30.300 0.094 0.000 0.870 7 R HN 0.392 nan 8.270 nan 0.000 0.465 8 Y N -0.103 120.215 120.300 0.029 0.000 2.441 8 Y HA 0.139 4.689 4.550 0.000 0.000 0.288 8 Y C 2.260 178.186 175.900 0.045 0.000 1.118 8 Y CA 0.758 58.873 58.100 0.025 0.000 1.215 8 Y CB -0.267 38.197 38.460 0.006 0.000 1.118 8 Y HN -0.102 nan 8.280 nan 0.000 0.547 9 R N 0.415 120.853 120.500 -0.103 0.000 2.170 9 R HA -0.169 4.171 4.340 0.000 0.000 0.242 9 R C 1.990 178.190 176.300 -0.167 0.000 1.145 9 R CA 1.291 57.288 56.100 -0.171 0.000 0.984 9 R CB -0.311 29.977 30.300 -0.020 0.000 0.869 9 R HN 0.456 nan 8.270 nan 0.000 0.455 10 A N 0.249 123.005 122.820 -0.107 0.000 2.021 10 A HA 0.026 4.346 4.320 0.000 0.000 0.216 10 A C 1.983 179.511 177.584 -0.094 0.000 1.163 10 A CA 0.459 52.452 52.037 -0.074 0.000 0.676 10 A CB -0.105 18.878 19.000 -0.029 0.000 0.818 10 A HN 0.294 nan 8.150 nan 0.000 0.453 11 L N -0.522 120.621 121.223 -0.133 0.000 2.291 11 L HA -0.013 4.327 4.340 0.000 0.000 0.214 11 L C 1.684 178.464 176.870 -0.149 0.000 1.120 11 L CA 0.426 55.200 54.840 -0.109 0.000 0.799 11 L CB -0.420 41.606 42.059 -0.055 0.000 0.925 11 L HN 0.313 nan 8.230 nan 0.000 0.446 12 L N -0.097 120.978 121.223 -0.247 0.000 2.675 12 L HA -0.059 4.281 4.340 0.000 0.000 0.238 12 L C 1.891 178.704 176.870 -0.094 0.000 1.155 12 L CA 0.181 54.905 54.840 -0.194 0.000 0.881 12 L CB -0.267 41.637 42.059 -0.260 0.000 1.008 12 L HN 0.266 nan 8.230 nan 0.000 0.443 13 E N 0.313 120.467 120.200 -0.076 0.000 2.340 13 E HA -0.001 4.349 4.350 0.000 0.000 0.194 13 E C 0.584 177.174 176.600 -0.017 0.000 0.996 13 E CA 0.507 56.884 56.400 -0.038 0.000 0.869 13 E CB 0.273 29.952 29.700 -0.034 0.000 0.835 13 E HN 0.299 nan 8.360 nan 0.000 0.493 14 K N 0.585 120.971 120.400 -0.024 0.000 3.167 14 K HA 0.216 4.536 4.320 0.000 0.000 0.208 14 K C -0.673 175.915 176.600 -0.020 0.000 1.159 14 K CA -0.139 56.145 56.287 -0.006 0.000 1.018 14 K CB 1.316 33.810 32.500 -0.010 0.000 0.927 14 K HN -0.133 nan 8.250 nan 0.000 0.476 15 V N -2.380 117.530 119.914 -0.008 0.000 2.818 15 V HA 0.239 4.359 4.120 0.000 0.000 0.256 15 V C -0.943 175.187 176.094 0.060 0.000 0.925 15 V CA -1.173 61.108 62.300 -0.032 0.000 0.908 15 V CB 0.881 32.658 31.823 -0.077 0.000 1.052 15 V HN 0.157 nan 8.190 nan 0.000 0.498 16 D N 7.280 127.788 120.400 0.181 0.000 2.581 16 D HA 0.168 4.808 4.640 0.000 0.000 0.238 16 D C -0.207 176.181 176.300 0.146 0.000 1.145 16 D CA -0.416 53.684 54.000 0.166 0.000 0.866 16 D CB 1.579 42.495 40.800 0.193 0.000 1.151 16 D HN 0.453 nan 8.370 nan 0.000 0.500 17 P HA -0.170 nan 4.420 nan 0.000 0.218 17 P C -0.366 176.989 177.300 0.091 0.000 1.146 17 P CA 1.041 64.194 63.100 0.089 0.000 0.813 17 P CB 0.038 31.779 31.700 0.068 0.000 0.778 18 N N -0.436 118.312 118.700 0.080 0.000 2.727 18 N HA 0.250 4.990 4.740 0.000 0.000 0.252 18 N C -0.719 174.815 175.510 0.040 0.000 1.283 18 N CA -0.339 52.746 53.050 0.058 0.000 0.782 18 N CB 1.373 39.883 38.487 0.038 0.000 1.199 18 N HN -0.133 nan 8.380 nan 0.000 0.520 19 K N 1.501 121.939 120.400 0.064 0.000 2.580 19 K HA 0.208 4.528 4.320 0.000 0.000 0.258 19 K C -1.693 174.893 176.600 -0.024 0.000 0.936 19 K CA -0.373 55.887 56.287 -0.044 0.000 0.852 19 K CB 2.475 34.888 32.500 -0.145 0.000 1.329 19 K HN 0.156 nan 8.250 nan 0.000 0.430 20 V N 4.933 124.769 119.914 -0.129 0.000 2.498 20 V HA 0.407 4.527 4.120 0.000 0.000 0.279 20 V C -0.493 175.505 176.094 -0.159 0.000 1.048 20 V CA -0.404 61.872 62.300 -0.039 0.000 0.967 20 V CB 0.428 32.223 31.823 -0.046 0.000 0.988 20 V HN 0.530 nan 8.190 nan 0.000 0.473 21 Y N 1.683 121.958 120.300 -0.042 0.000 2.528 21 Y HA 0.607 5.157 4.550 0.000 0.000 0.335 21 Y C 0.924 176.817 175.900 -0.011 0.000 1.093 21 Y CA -0.962 57.124 58.100 -0.023 0.000 1.134 21 Y CB 1.598 40.044 38.460 -0.022 0.000 1.253 21 Y HN 0.753 nan 8.280 nan 0.000 0.478 22 T N -2.269 112.371 114.554 0.143 0.000 2.814 22 T HA 0.396 4.746 4.350 0.000 0.000 0.284 22 T C 0.797 175.554 174.700 0.095 0.000 0.998 22 T CA -0.565 61.590 62.100 0.092 0.000 0.935 22 T CB 0.479 69.382 68.868 0.059 0.000 1.167 22 T HN 0.550 nan 8.240 nan 0.000 0.545 23 I N 0.476 121.088 120.570 0.070 0.000 3.646 23 I HA 0.086 4.256 4.170 0.000 0.000 0.301 23 I C 0.810 176.958 176.117 0.052 0.000 1.276 23 I CA 0.402 61.738 61.300 0.059 0.000 1.254 23 I CB -0.342 37.690 38.000 0.053 0.000 1.020 23 I HN 0.602 nan 8.210 nan 0.000 0.473 24 D N 0.007 120.441 120.400 0.056 0.000 2.461 24 D HA -0.059 4.581 4.640 0.000 0.000 0.266 24 D C 1.750 178.085 176.300 0.059 0.000 1.085 24 D CA 0.280 54.309 54.000 0.048 0.000 0.887 24 D CB 0.330 41.154 40.800 0.039 0.000 1.309 24 D HN 0.326 nan 8.370 nan 0.000 0.498 25 E N 0.894 121.143 120.200 0.083 0.000 2.285 25 E HA 0.009 4.359 4.350 0.000 0.000 0.194 25 E C 1.431 178.117 176.600 0.144 0.000 0.997 25 E CA 0.618 57.090 56.400 0.120 0.000 0.845 25 E CB 0.328 30.116 29.700 0.145 0.000 0.782 25 E HN 0.119 nan 8.360 nan 0.000 0.491 26 A N 0.243 123.126 122.820 0.105 0.000 2.127 26 A HA 0.443 4.763 4.320 0.000 0.000 0.204 26 A C 2.124 179.708 177.584 0.000 0.000 1.243 26 A CA 0.575 52.624 52.037 0.020 0.000 0.887 26 A CB 0.018 19.008 19.000 -0.018 0.000 0.933 26 A HN 0.270 nan 8.150 nan 0.000 0.479 27 A N 1.452 124.286 122.820 0.024 0.000 2.024 27 A HA -0.188 4.132 4.320 0.000 0.000 0.220 27 A C 2.150 179.742 177.584 0.014 0.000 1.164 27 A CA 1.773 53.821 52.037 0.018 0.000 0.643 27 A CB -0.461 18.557 19.000 0.031 0.000 0.806 27 A HN 0.678 nan 8.150 nan 0.000 0.451 28 R N -1.248 119.263 120.500 0.019 0.000 2.223 28 R HA 0.352 4.692 4.340 0.000 0.000 0.198 28 R C 1.677 177.980 176.300 0.005 0.000 0.984 28 R CA 0.641 56.751 56.100 0.016 0.000 1.018 28 R CB -0.433 29.881 30.300 0.023 0.000 0.945 28 R HN 0.379 nan 8.270 nan 0.000 0.479 29 L N 1.216 122.436 121.223 -0.004 0.000 2.554 29 L HA 0.117 4.457 4.340 0.000 0.000 0.226 29 L C 1.285 178.129 176.870 -0.043 0.000 1.137 29 L CA 0.156 54.981 54.840 -0.024 0.000 0.863 29 L CB 0.474 42.507 42.059 -0.043 0.000 0.985 29 L HN 0.062 nan 8.230 nan 0.000 0.451 30 V N -0.791 119.101 119.914 -0.036 0.000 2.992 30 V HA -0.076 4.044 4.120 0.000 0.000 0.250 30 V C 2.183 178.259 176.094 -0.030 0.000 1.090 30 V CA 0.800 63.077 62.300 -0.038 0.000 1.101 30 V CB -0.100 31.701 31.823 -0.037 0.000 0.743 30 V HN 0.273 nan 8.190 nan 0.000 0.468 31 K N 1.284 121.673 120.400 -0.019 0.000 2.487 31 K HA -0.057 4.263 4.320 0.000 0.000 0.192 31 K C 1.646 178.236 176.600 -0.015 0.000 1.027 31 K CA 0.955 57.233 56.287 -0.014 0.000 1.054 31 K CB 0.285 32.788 32.500 0.005 0.000 0.824 31 K HN 0.791 nan 8.250 nan 0.000 0.510 32 E N -0.850 119.340 120.200 -0.016 0.000 2.490 32 E HA 0.052 4.402 4.350 0.000 0.000 0.209 32 E C 1.153 177.745 176.600 -0.014 0.000 0.971 32 E CA -0.091 56.302 56.400 -0.012 0.000 0.988 32 E CB 0.063 29.758 29.700 -0.008 0.000 1.029 32 E HN 0.095 nan 8.360 nan 0.000 0.496 33 L N 1.030 122.242 121.223 -0.017 0.000 2.700 33 L HA 0.402 4.742 4.340 0.000 0.000 0.234 33 L C 0.880 177.750 176.870 -0.000 0.000 1.156 33 L CA -0.143 54.693 54.840 -0.007 0.000 0.946 33 L CB 0.700 42.754 42.059 -0.009 0.000 1.216 33 L HN 0.144 nan 8.230 nan 0.000 0.493 34 A N 0.519 123.325 122.820 -0.022 0.000 3.245 34 A HA 0.276 4.596 4.320 0.000 0.000 0.282 34 A C 0.875 178.431 177.584 -0.046 0.000 1.417 34 A CA -0.326 51.682 52.037 -0.047 0.000 1.149 34 A CB -0.729 18.218 19.000 -0.089 0.000 1.155 34 A HN 0.251 nan 8.150 nan 0.000 0.602 35 T N -0.785 113.764 114.554 -0.007 0.000 3.945 35 T HA 0.587 4.937 4.350 0.000 0.000 0.306 35 T C 0.265 174.984 174.700 0.031 0.000 1.475 35 T CA 0.292 62.397 62.100 0.008 0.000 1.177 35 T CB -0.077 68.804 68.868 0.021 0.000 1.272 35 T HN 0.722 nan 8.240 nan 0.000 0.930 36 A N 1.983 124.812 122.820 0.015 0.000 2.346 36 A HA 0.683 5.003 4.320 0.000 0.000 0.313 36 A C 0.756 178.417 177.584 0.127 0.000 1.140 36 A CA -1.155 50.947 52.037 0.108 0.000 0.826 36 A CB 1.228 20.321 19.000 0.156 0.000 1.332 36 A HN 0.510 nan 8.150 nan 0.000 0.457 37 K N -0.258 120.281 120.400 0.232 0.000 2.522 37 K HA 0.180 4.500 4.320 0.000 0.000 0.194 37 K C -0.798 175.964 176.600 0.269 0.000 1.026 37 K CA 0.343 56.740 56.287 0.184 0.000 1.119 37 K CB -0.407 32.170 32.500 0.129 0.000 0.856 37 K HN 0.546 nan 8.250 nan 0.000 0.513 38 F N -2.525 117.428 119.950 0.005 0.000 2.664 38 F HA 0.389 4.916 4.527 0.000 0.000 0.317 38 F C -1.014 174.790 175.800 0.007 0.000 1.108 38 F CA -2.030 55.973 58.000 0.005 0.000 0.957 38 F CB 0.752 39.752 39.000 0.000 0.000 1.365 38 F HN -0.294 nan 8.300 nan 0.000 0.475 39 D N 2.303 122.604 120.400 -0.165 0.000 2.374 39 D HA 0.131 4.771 4.640 0.000 0.000 0.240 39 D C -0.188 175.808 176.300 -0.507 0.000 1.229 39 D CA 0.256 54.093 54.000 -0.270 0.000 0.895 39 D CB 0.558 41.324 40.800 -0.057 0.000 1.046 39 D HN 0.688 nan 8.370 nan 0.000 0.498 40 E N 1.004 120.747 120.200 -0.763 0.000 2.605 40 E HA 0.183 4.533 4.350 0.000 0.000 0.255 40 E C -0.103 176.327 176.600 -0.283 0.000 1.369 40 E CA -0.101 55.899 56.400 -0.667 0.000 1.017 40 E CB 0.626 29.985 29.700 -0.569 0.000 1.086 40 E HN 0.198 nan 8.360 nan 0.000 0.605 41 T N 0.858 115.300 114.554 -0.186 0.000 2.892 41 T HA 0.247 4.597 4.350 0.000 0.000 0.311 41 T C -0.698 173.910 174.700 -0.153 0.000 1.033 41 T CA -0.609 61.392 62.100 -0.164 0.000 0.991 41 T CB 0.788 69.588 68.868 -0.114 0.000 0.981 41 T HN 0.126 nan 8.240 nan 0.000 0.457 42 V N 5.415 125.221 119.914 -0.180 0.000 2.485 42 V HA 0.209 4.329 4.120 0.000 0.000 0.287 42 V C 0.686 176.685 176.094 -0.159 0.000 1.022 42 V CA -0.057 62.156 62.300 -0.144 0.000 1.067 42 V CB -0.179 31.561 31.823 -0.137 0.000 0.967 42 V HN 0.878 nan 8.190 nan 0.000 0.479 43 E N 4.503 124.623 120.200 -0.133 0.000 2.320 43 E HA 0.817 5.167 4.350 0.000 0.000 0.264 43 E C -1.685 174.819 176.600 -0.160 0.000 0.923 43 E CA -0.992 55.298 56.400 -0.183 0.000 0.796 43 E CB 2.444 32.014 29.700 -0.216 0.000 1.262 43 E HN 0.268 nan 8.360 nan 0.000 0.428 44 V N 1.403 121.216 119.914 -0.169 0.000 2.588 44 V HA 0.318 4.438 4.120 0.000 0.000 0.304 44 V C -0.877 175.144 176.094 -0.121 0.000 1.042 44 V CA -0.844 61.431 62.300 -0.041 0.000 0.877 44 V CB 1.524 33.429 31.823 0.136 0.000 0.996 44 V HN 0.634 nan 8.190 nan 0.000 0.425 45 H N 3.045 122.220 119.070 0.174 0.000 2.547 45 H HA 0.822 5.378 4.556 0.000 0.000 0.342 45 H C -0.261 175.133 175.328 0.111 0.000 1.048 45 H CA -0.250 55.882 56.048 0.140 0.000 1.204 45 H CB 2.159 32.001 29.762 0.132 0.000 1.493 45 H HN 0.848 nan 8.280 nan 0.000 0.511 46 A N 3.035 125.937 122.820 0.138 0.000 2.422 46 A HA 0.453 4.773 4.320 0.000 0.000 0.302 46 A C -0.605 176.954 177.584 -0.042 0.000 1.041 46 A CA -0.829 51.245 52.037 0.061 0.000 0.708 46 A CB 1.883 20.883 19.000 0.001 0.000 1.257 46 A HN 0.452 nan 8.150 nan 0.000 0.414 47 K N 1.469 121.848 120.400 -0.034 0.000 2.258 47 K HA 0.578 4.898 4.320 0.000 0.000 0.284 47 K C -1.162 175.348 176.600 -0.150 0.000 1.051 47 K CA -0.194 56.041 56.287 -0.087 0.000 0.923 47 K CB 0.255 32.727 32.500 -0.047 0.000 1.046 47 K HN 0.479 nan 8.250 nan 0.000 0.474 48 L N 3.101 124.192 121.223 -0.219 0.000 2.312 48 L HA 0.381 4.721 4.340 0.000 0.000 0.281 48 L C 1.073 177.811 176.870 -0.221 0.000 1.070 48 L CA 0.145 54.778 54.840 -0.345 0.000 0.805 48 L CB 1.696 43.457 42.059 -0.496 0.000 1.174 48 L HN 0.828 nan 8.230 nan 0.000 0.434 49 G N 4.062 112.745 108.800 -0.194 0.000 3.316 49 G HA2 0.452 4.412 3.960 0.000 0.000 0.255 49 G HA3 0.452 4.412 3.960 0.000 0.000 0.255 49 G C -0.222 174.683 174.900 0.007 0.000 0.880 49 G CA 0.053 45.119 45.100 -0.057 0.000 1.956 49 G HN 0.427 nan 8.290 nan 0.000 0.634 50 I N -3.026 117.535 120.570 -0.015 0.000 3.108 50 I HA 0.619 4.789 4.170 0.000 0.000 0.312 50 I C -0.925 175.203 176.117 0.019 0.000 1.095 50 I CA -2.612 58.715 61.300 0.044 0.000 1.000 50 I CB 1.795 39.845 38.000 0.083 0.000 1.229 50 I HN -0.069 nan 8.210 nan 0.000 0.454 51 D N 3.712 124.131 120.400 0.032 0.000 2.277 51 D HA 0.404 5.044 4.640 0.000 0.000 0.249 51 D C -1.731 174.578 176.300 0.015 0.000 1.134 51 D CA -1.838 52.174 54.000 0.019 0.000 0.863 51 D CB 1.445 42.258 40.800 0.022 0.000 1.143 51 D HN 0.394 nan 8.370 nan 0.000 0.458 52 P HA -0.217 nan 4.420 nan 0.000 0.202 52 P C 1.080 178.386 177.300 0.010 0.000 1.171 52 P CA 1.055 64.157 63.100 0.004 0.000 0.925 52 P CB -0.040 31.659 31.700 -0.001 0.000 0.760 53 R N -0.552 119.953 120.500 0.009 0.000 2.417 53 R HA -0.092 4.248 4.340 0.000 0.000 0.220 53 R C 0.735 177.043 176.300 0.013 0.000 1.128 53 R CA 0.713 56.819 56.100 0.010 0.000 1.048 53 R CB -1.382 28.923 30.300 0.008 0.000 0.835 53 R HN 0.061 nan 8.270 nan 0.000 0.483 54 R N 2.320 122.830 120.500 0.017 0.000 2.498 54 R HA 0.010 4.350 4.340 0.000 0.000 0.334 54 R C 0.925 177.238 176.300 0.022 0.000 1.106 54 R CA 0.261 56.373 56.100 0.020 0.000 0.995 54 R CB 0.054 30.370 30.300 0.026 0.000 0.989 54 R HN 0.259 nan 8.270 nan 0.000 0.455 55 S N 2.173 117.884 115.700 0.018 0.000 2.372 55 S HA -0.184 4.286 4.470 0.000 0.000 0.227 55 S C 0.865 175.479 174.600 0.023 0.000 1.044 55 S CA 1.933 60.145 58.200 0.019 0.000 1.050 55 S CB 0.048 63.257 63.200 0.015 0.000 0.901 55 S HN 0.716 nan 8.310 nan 0.000 0.447 56 D N 0.669 121.082 120.400 0.022 0.000 3.071 56 D HA 0.236 4.876 4.640 0.000 0.000 0.259 56 D C 0.173 176.491 176.300 0.030 0.000 1.331 56 D CA -0.175 53.839 54.000 0.023 0.000 0.861 56 D CB 0.022 40.832 40.800 0.016 0.000 1.059 56 D HN 0.530 nan 8.370 nan 0.000 0.486 167 D N 1.950 122.349 120.400 -0.002 0.000 2.105 167 D HA 0.070 4.710 4.640 0.000 0.000 0.277 167 D C 0.767 177.074 176.300 0.012 0.000 1.144 167 D CA 0.301 54.322 54.000 0.034 0.000 1.004 167 D CB 0.350 41.195 40.800 0.076 0.000 1.150 167 D HN 0.697 nan 8.370 nan 0.000 0.494 168 K N -1.500 118.908 120.400 0.014 0.000 2.593 168 K HA 0.231 4.551 4.320 0.000 0.000 0.208 168 K C 0.259 176.859 176.600 -0.000 0.000 1.051 168 K CA -0.167 56.124 56.287 0.006 0.000 1.111 168 K CB 0.213 32.719 32.500 0.009 0.000 0.849 168 K HN 0.473 nan 8.250 nan 0.000 0.479 169 T N -4.761 109.789 114.554 -0.006 0.000 3.041 169 T HA 0.269 4.619 4.350 0.000 0.000 0.276 169 T C 1.141 175.822 174.700 -0.030 0.000 0.948 169 T CA 0.284 62.376 62.100 -0.014 0.000 0.885 169 T CB 0.749 69.611 68.868 -0.010 0.000 1.175 169 T HN 0.342 nan 8.240 nan 0.000 0.529 170 G N 1.174 109.948 108.800 -0.045 0.000 2.141 170 G HA2 0.232 4.192 3.960 0.000 0.000 0.195 170 G HA3 0.232 4.192 3.960 0.000 0.000 0.195 170 G C 0.054 174.884 174.900 -0.117 0.000 1.012 170 G CA -0.260 44.794 45.100 -0.076 0.000 0.696 170 G HN 1.189 nan 8.290 nan 0.000 0.508 171 A N -0.538 122.202 122.820 -0.133 0.000 2.324 171 A HA 0.891 5.211 4.320 0.000 0.000 0.330 171 A C -0.346 176.974 177.584 -0.439 0.000 1.165 171 A CA -0.642 51.263 52.037 -0.221 0.000 0.813 171 A CB 1.541 20.464 19.000 -0.128 0.000 1.197 171 A HN 1.129 nan 8.150 nan 0.000 0.484 172 I N 1.247 121.548 120.570 -0.448 0.000 2.562 172 I HA 0.555 4.725 4.170 0.000 0.000 0.301 172 I C 0.147 176.027 176.117 -0.396 0.000 1.003 172 I CA -0.015 61.031 61.300 -0.423 0.000 1.127 172 I CB 1.129 38.977 38.000 -0.253 0.000 1.304 172 I HN 0.823 nan 8.210 nan 0.000 0.446 173 H N 4.677 123.872 119.070 0.208 0.000 4.265 173 H HA 0.807 5.363 4.556 0.000 0.000 0.401 173 H C -0.297 175.134 175.328 0.172 0.000 1.309 173 H CA -0.227 55.977 56.048 0.260 0.000 0.947 173 H CB -0.255 29.699 29.762 0.320 0.000 0.953 173 H HN 0.681 nan 8.280 nan 0.000 0.744 174 A N 1.196 124.167 122.820 0.253 0.000 2.435 174 A HA -0.076 4.244 4.320 0.000 0.000 0.686 174 A C -2.797 174.694 177.584 -0.155 0.000 0.138 174 A CA -0.093 51.978 52.037 0.057 0.000 0.024 174 A CB -1.824 17.253 19.000 0.129 0.000 3.974 174 A HN 0.409 nan 8.150 nan 0.000 0.548 175 P HA 0.639 nan 4.420 nan 0.000 0.287 175 P C -0.228 176.851 177.300 -0.368 0.000 1.270 175 P CA 0.266 63.214 63.100 -0.253 0.000 0.844 175 P CB 1.635 33.234 31.700 -0.168 0.000 1.068 176 V N -1.974 117.725 119.914 -0.358 0.000 2.811 176 V HA 0.782 4.902 4.120 0.000 0.000 0.266 176 V C -0.256 175.625 176.094 -0.356 0.000 0.872 176 V CA -0.059 62.015 62.300 -0.378 0.000 0.992 176 V CB 0.253 31.806 31.823 -0.450 0.000 1.016 176 V HN 1.028 nan 8.190 nan 0.000 0.496 177 G N 1.677 110.200 108.800 -0.462 0.000 2.335 177 G HA2 0.254 4.214 3.960 0.000 0.000 0.592 177 G HA3 0.254 4.214 3.960 0.000 0.000 0.592 177 G C -1.103 173.402 174.900 -0.659 0.000 1.442 177 G CA -0.920 43.728 45.100 -0.754 0.000 0.976 177 G HN 0.439 nan 8.290 nan 0.000 0.652 178 K N -0.169 119.698 120.400 -0.889 0.000 2.520 178 K HA 0.788 5.108 4.320 0.000 0.000 0.256 178 K C 1.201 177.693 176.600 -0.180 0.000 1.033 178 K CA -0.073 56.000 56.287 -0.357 0.000 1.007 178 K CB 1.037 33.484 32.500 -0.088 0.000 1.330 178 K HN 1.111 nan 8.250 nan 0.000 0.507 179 A N 0.328 123.083 122.820 -0.109 0.000 2.462 179 A HA 0.054 4.374 4.320 0.000 0.000 0.261 179 A C 1.069 178.646 177.584 -0.012 0.000 1.323 179 A CA 0.542 52.526 52.037 -0.088 0.000 0.913 179 A CB -0.525 18.378 19.000 -0.162 0.000 1.028 179 A HN 0.611 nan 8.150 nan 0.000 0.511 180 S N -2.147 113.603 115.700 0.083 0.000 2.882 180 S HA 0.301 4.771 4.470 0.000 0.000 0.258 180 S C 0.144 174.845 174.600 0.168 0.000 1.081 180 S CA -0.356 57.904 58.200 0.099 0.000 0.886 180 S CB -0.482 62.765 63.200 0.078 0.000 0.855 180 S HN 0.101 nan 8.310 nan 0.000 0.467 181 F N 4.408 124.333 119.950 -0.041 0.000 2.452 181 F HA 0.125 4.652 4.527 0.000 0.000 0.403 181 F C -1.943 173.842 175.800 -0.026 0.000 0.972 181 F CA -0.979 57.002 58.000 -0.032 0.000 1.194 181 F CB -0.671 38.308 39.000 -0.036 0.000 0.908 181 F HN 0.131 nan 8.300 nan 0.000 0.555 182 P HA -0.047 nan 4.420 nan 0.000 0.271 182 P C -1.993 175.341 177.300 0.057 0.000 1.233 182 P CA -0.522 62.591 63.100 0.022 0.000 0.795 182 P CB 0.166 31.848 31.700 -0.031 0.000 0.936 183 P HA -0.108 nan 4.420 nan 0.000 0.225 183 P C 0.467 177.792 177.300 0.041 0.000 1.148 183 P CA 1.373 64.496 63.100 0.038 0.000 0.779 183 P CB 0.011 31.726 31.700 0.025 0.000 0.780 184 E N -1.504 118.718 120.200 0.036 0.000 2.479 184 E HA 0.018 4.368 4.350 0.000 0.000 0.193 184 E C 1.378 178.012 176.600 0.056 0.000 1.049 184 E CA 0.434 56.855 56.400 0.035 0.000 0.870 184 E CB -0.022 29.689 29.700 0.017 0.000 0.944 184 E HN 0.051 nan 8.360 nan 0.000 0.492 185 K N -0.535 119.921 120.400 0.093 0.000 2.348 185 K HA 0.279 4.599 4.320 0.000 0.000 0.194 185 K C 1.270 177.976 176.600 0.178 0.000 1.052 185 K CA 0.281 56.676 56.287 0.179 0.000 1.004 185 K CB 0.505 33.182 32.500 0.295 0.000 0.873 185 K HN 0.057 nan 8.250 nan 0.000 0.523 186 L N -0.789 120.506 121.223 0.119 0.000 2.265 186 L HA 0.182 4.522 4.340 0.000 0.000 0.195 186 L C 2.115 179.011 176.870 0.044 0.000 1.083 186 L CA 0.836 55.709 54.840 0.057 0.000 0.798 186 L CB -0.484 41.599 42.059 0.040 0.000 0.989 186 L HN 0.042 nan 8.230 nan 0.000 0.472 187 A N -0.426 122.423 122.820 0.048 0.000 2.076 187 A HA -0.217 4.103 4.320 0.000 0.000 0.220 187 A C 1.808 179.418 177.584 0.043 0.000 1.160 187 A CA 1.870 53.932 52.037 0.043 0.000 0.653 187 A CB -0.378 18.646 19.000 0.039 0.000 0.801 187 A HN 0.398 nan 8.150 nan 0.000 0.455 188 D N -1.460 118.969 120.400 0.048 0.000 2.324 188 D HA -0.027 4.613 4.640 0.000 0.000 0.212 188 D C 1.406 177.737 176.300 0.051 0.000 0.984 188 D CA 0.618 54.646 54.000 0.047 0.000 0.885 188 D CB -0.140 40.688 40.800 0.046 0.000 0.996 188 D HN 0.419 nan 8.370 nan 0.000 0.505 189 N N 0.524 119.256 118.700 0.052 0.000 2.494 189 N HA -0.022 4.718 4.740 0.000 0.000 0.182 189 N C 1.604 177.138 175.510 0.040 0.000 1.076 189 N CA 0.200 53.273 53.050 0.038 0.000 0.908 189 N CB 0.209 38.705 38.487 0.015 0.000 0.967 189 N HN 0.015 nan 8.380 nan 0.000 0.449 190 I N 0.568 121.169 120.570 0.052 0.000 2.233 190 I HA -0.129 4.041 4.170 0.000 0.000 0.243 190 I C 1.831 178.020 176.117 0.119 0.000 1.093 190 I CA 1.059 62.410 61.300 0.085 0.000 1.380 190 I CB -0.682 37.358 38.000 0.067 0.000 1.067 190 I HN 0.203 nan 8.210 nan 0.000 0.413 191 R N 0.700 121.249 120.500 0.082 0.000 2.189 191 R HA -0.029 4.311 4.340 0.000 0.000 0.223 191 R C 2.045 178.398 176.300 0.088 0.000 1.092 191 R CA 1.080 57.221 56.100 0.069 0.000 0.989 191 R CB -0.237 30.086 30.300 0.039 0.000 0.876 191 R HN 0.298 nan 8.270 nan 0.000 0.457 192 A N -0.247 122.636 122.820 0.105 0.000 2.206 192 A HA -0.071 4.249 4.320 0.000 0.000 0.211 192 A C 1.416 179.126 177.584 0.210 0.000 1.158 192 A CA 0.608 52.715 52.037 0.116 0.000 0.761 192 A CB -0.152 18.898 19.000 0.082 0.000 0.801 192 A HN 0.281 nan 8.150 nan 0.000 0.473 193 F N -0.483 119.472 119.950 0.008 0.000 2.694 193 F HA 0.220 4.747 4.527 0.000 0.000 0.292 193 F C 1.614 177.426 175.800 0.020 0.000 1.121 193 F CA -0.597 57.405 58.000 0.003 0.000 1.352 193 F CB 0.184 39.175 39.000 -0.015 0.000 1.107 193 F HN 0.062 nan 8.300 nan 0.000 0.597 194 I N 0.504 121.126 120.570 0.087 0.000 2.163 194 I HA -0.194 3.976 4.170 0.000 0.000 0.240 194 I C 2.106 178.235 176.117 0.020 0.000 1.081 194 I CA 1.303 62.608 61.300 0.009 0.000 1.353 194 I CB -1.270 36.754 38.000 0.039 0.000 1.054 194 I HN 0.083 nan 8.210 nan 0.000 0.407 195 R N 0.785 121.313 120.500 0.047 0.000 2.280 195 R HA 0.042 4.382 4.340 0.000 0.000 0.207 195 R C 2.097 178.449 176.300 0.086 0.000 1.043 195 R CA 0.853 56.986 56.100 0.056 0.000 1.006 195 R CB -0.213 30.115 30.300 0.046 0.000 0.885 195 R HN 0.335 nan 8.270 nan 0.000 0.467 196 A N 0.684 123.551 122.820 0.077 0.000 2.067 196 A HA 0.015 4.335 4.320 0.000 0.000 0.217 196 A C 1.895 179.490 177.584 0.017 0.000 1.156 196 A CA 0.752 52.839 52.037 0.083 0.000 0.683 196 A CB -0.036 19.048 19.000 0.140 0.000 0.808 196 A HN 0.157 nan 8.150 nan 0.000 0.455 197 L N -1.306 119.915 121.223 -0.002 0.000 2.262 197 L HA 0.037 4.377 4.340 0.000 0.000 0.197 197 L C 1.839 178.853 176.870 0.240 0.000 1.073 197 L CA 0.556 55.438 54.840 0.070 0.000 0.800 197 L CB -0.717 41.332 42.059 -0.017 0.000 0.987 197 L HN 0.319 nan 8.230 nan 0.000 0.470 198 E N 1.120 121.424 120.200 0.173 0.000 2.526 198 E HA -0.110 4.240 4.350 0.000 0.000 0.205 198 E C 1.221 177.842 176.600 0.036 0.000 1.104 198 E CA 0.613 57.070 56.400 0.096 0.000 0.899 198 E CB -0.037 29.710 29.700 0.078 0.000 0.838 198 E HN 0.442 nan 8.360 nan 0.000 0.564 199 A N 0.034 122.938 122.820 0.140 0.000 2.503 199 A HA 0.173 4.493 4.320 0.000 0.000 0.263 199 A C 0.229 177.751 177.584 -0.103 0.000 1.258 199 A CA -0.254 51.817 52.037 0.057 0.000 0.936 199 A CB 0.072 19.138 19.000 0.110 0.000 1.070 199 A HN 0.147 nan 8.150 nan 0.000 0.522 200 H N -0.958 118.081 119.070 -0.050 0.000 3.124 200 H HA 0.189 4.745 4.556 0.000 0.000 0.250 200 H C 0.165 175.432 175.328 -0.103 0.000 1.184 200 H CA -0.492 55.535 56.048 -0.035 0.000 1.013 200 H CB 0.161 29.944 29.762 0.035 0.000 1.891 200 H HN 0.327 nan 8.280 nan 0.000 0.687 201 K N 3.180 123.416 120.400 -0.274 0.000 2.361 201 K HA 0.101 4.421 4.320 0.000 0.000 0.283 201 K C -2.314 174.082 176.600 -0.340 0.000 1.078 201 K CA -1.390 54.431 56.287 -0.777 0.000 1.041 201 K CB 0.209 31.951 32.500 -1.264 0.000 0.932 201 K HN -0.008 nan 8.250 nan 0.000 0.462 202 P HA -0.130 nan 4.420 nan 0.000 0.268 202 P C 0.465 177.720 177.300 -0.074 0.000 1.189 202 P CA -0.027 63.048 63.100 -0.042 0.000 0.771 202 P CB 0.565 32.293 31.700 0.046 0.000 0.822 203 E N 1.712 121.883 120.200 -0.047 0.000 2.021 203 E HA -0.152 4.198 4.350 0.000 0.000 0.200 203 E C 1.911 178.493 176.600 -0.031 0.000 1.015 203 E CA 2.156 58.529 56.400 -0.045 0.000 0.824 203 E CB -0.922 28.761 29.700 -0.028 0.000 0.762 203 E HN 0.690 nan 8.360 nan 0.000 0.454 204 G N 0.432 109.227 108.800 -0.009 0.000 3.262 204 G HA2 0.197 4.157 3.960 0.000 0.000 0.228 204 G HA3 0.197 4.157 3.960 0.000 0.000 0.228 204 G C 0.505 175.419 174.900 0.023 0.000 1.197 204 G CA 0.294 45.397 45.100 0.005 0.000 0.819 204 G HN 0.237 nan 8.290 nan 0.000 0.531 205 A N 1.634 124.470 122.820 0.027 0.000 2.898 205 A HA 0.341 4.661 4.320 0.000 0.000 0.288 205 A C 0.904 178.543 177.584 0.090 0.000 1.771 205 A CA -0.171 51.921 52.037 0.091 0.000 1.383 205 A CB -0.689 18.387 19.000 0.126 0.000 1.028 205 A HN 0.531 nan 8.150 nan 0.000 0.595 206 K N 1.828 122.269 120.400 0.069 0.000 2.234 206 K HA 0.640 4.960 4.320 0.000 0.000 0.282 206 K C 0.328 176.968 176.600 0.067 0.000 1.039 206 K CA 0.073 56.393 56.287 0.056 0.000 0.928 206 K CB 0.964 33.484 32.500 0.033 0.000 1.039 206 K HN 1.230 nan 8.250 nan 0.000 0.470 207 G N 1.219 110.058 108.800 0.065 0.000 2.459 207 G HA2 -0.138 3.822 3.960 0.000 0.000 0.685 207 G HA3 -0.138 3.822 3.960 0.000 0.000 0.685 207 G C -0.794 174.156 174.900 0.083 0.000 1.303 207 G CA -1.083 44.051 45.100 0.058 0.000 0.907 207 G HN 0.530 nan 8.290 nan 0.000 0.632 208 T N 2.017 116.605 114.554 0.057 0.000 2.734 208 T HA 0.124 4.474 4.350 0.000 0.000 0.269 208 T C 1.366 176.125 174.700 0.097 0.000 0.964 208 T CA 0.786 62.924 62.100 0.063 0.000 1.226 208 T CB 0.141 69.020 68.868 0.019 0.000 0.910 208 T HN 0.806 nan 8.240 nan 0.000 0.534 209 F N 3.628 123.574 119.950 -0.007 0.000 2.147 209 F HA -0.063 4.464 4.527 0.000 0.000 0.301 209 F C 0.944 176.738 175.800 -0.010 0.000 1.084 209 F CA 1.420 59.417 58.000 -0.005 0.000 1.268 209 F CB -0.011 38.991 39.000 0.002 0.000 1.009 209 F HN 0.467 nan 8.300 nan 0.000 0.486 210 L N 0.612 121.814 121.223 -0.036 0.000 2.488 210 L HA 0.284 4.624 4.340 0.000 0.000 0.250 210 L C 1.108 177.948 176.870 -0.051 0.000 1.280 210 L CA -0.423 54.345 54.840 -0.120 0.000 0.929 210 L CB 0.901 42.934 42.059 -0.045 0.000 1.200 210 L HN -0.087 nan 8.230 nan 0.000 0.495 211 R N 0.168 120.636 120.500 -0.053 0.000 2.107 211 R HA -0.033 4.307 4.340 0.000 0.000 0.223 211 R C 1.050 177.352 176.300 0.003 0.000 1.138 211 R CA 1.136 57.224 56.100 -0.021 0.000 0.900 211 R CB -0.074 30.218 30.300 -0.013 0.000 0.814 211 R HN 0.387 nan 8.270 nan 0.000 0.437 212 S N 0.070 115.788 115.700 0.029 0.000 2.585 212 S HA 0.398 4.868 4.470 0.000 0.000 0.277 212 S C -0.796 173.879 174.600 0.126 0.000 1.241 212 S CA -0.701 57.561 58.200 0.104 0.000 1.041 212 S CB 1.267 64.576 63.200 0.182 0.000 0.987 212 S HN 0.058 nan 8.310 nan 0.000 0.512 213 V N 5.252 125.264 119.914 0.163 0.000 2.610 213 V HA 0.407 4.527 4.120 0.000 0.000 0.298 213 V C -1.655 174.543 176.094 0.174 0.000 1.067 213 V CA -0.695 61.705 62.300 0.165 0.000 0.894 213 V CB 1.048 32.916 31.823 0.075 0.000 1.015 213 V HN 0.888 nan 8.190 nan 0.000 0.432 214 Y N 2.779 123.124 120.300 0.075 0.000 2.549 214 Y HA 0.771 5.321 4.550 -0.000 0.000 0.339 214 Y C 0.067 176.010 175.900 0.072 0.000 1.053 214 Y CA -1.239 56.908 58.100 0.080 0.000 1.105 214 Y CB 2.390 40.910 38.460 0.100 0.000 1.258 214 Y HN 0.334 nan 8.280 nan 0.000 0.478 215 V N 2.040 122.062 119.914 0.180 0.000 2.385 215 V HA 0.343 4.463 4.120 0.000 0.000 0.277 215 V C -0.345 175.797 176.094 0.081 0.000 1.012 215 V CA -0.532 61.823 62.300 0.093 0.000 0.832 215 V CB 1.226 33.070 31.823 0.035 0.000 1.028 215 V HN 0.846 nan 8.190 nan 0.000 0.436 216 T N 2.736 117.347 114.554 0.096 0.000 2.912 216 T HA 0.679 5.029 4.350 0.000 0.000 0.288 216 T C 0.509 175.222 174.700 0.023 0.000 1.030 216 T CA 0.340 62.489 62.100 0.080 0.000 1.020 216 T CB 1.870 70.820 68.868 0.137 0.000 1.056 216 T HN 0.800 nan 8.240 nan 0.000 0.480 217 T N 0.853 115.409 114.554 0.004 0.000 3.057 217 T HA 0.289 4.639 4.350 0.000 0.000 0.312 217 T C 1.472 176.164 174.700 -0.013 0.000 1.227 217 T CA 0.224 62.305 62.100 -0.032 0.000 0.929 217 T CB -0.585 68.249 68.868 -0.057 0.000 1.986 217 T HN 0.510 nan 8.240 nan 0.000 0.579 218 T N 0.707 115.248 114.554 -0.022 0.000 2.896 218 T HA 0.100 4.450 4.350 0.000 0.000 0.263 218 T C 1.425 176.150 174.700 0.042 0.000 1.050 218 T CA 0.872 62.991 62.100 0.033 0.000 1.140 218 T CB -0.142 68.789 68.868 0.106 0.000 0.877 218 T HN 0.396 nan 8.240 nan 0.000 0.457 219 M N -0.202 119.415 119.600 0.028 0.000 2.251 219 M HA 0.328 4.808 4.480 0.000 0.000 0.308 219 M C 1.192 177.492 176.300 -0.001 0.000 0.967 219 M CA -0.080 55.230 55.300 0.017 0.000 1.103 219 M CB -0.333 32.318 32.600 0.086 0.000 1.815 219 M HN 0.105 nan 8.290 nan 0.000 0.623 220 G N 2.449 111.265 108.800 0.026 0.000 2.562 220 G HA2 0.482 4.442 3.960 0.000 0.000 0.275 220 G HA3 0.482 4.442 3.960 0.000 0.000 0.275 220 G C -2.367 172.590 174.900 0.096 0.000 1.196 220 G CA -0.723 44.431 45.100 0.090 0.000 0.908 220 G HN 0.043 nan 8.290 nan 0.000 0.524 221 P HA 0.162 nan 4.420 nan 0.000 0.306 221 P C -0.135 177.256 177.300 0.152 0.000 1.301 221 P CA -0.156 63.099 63.100 0.258 0.000 0.744 221 P CB 0.574 32.530 31.700 0.428 0.000 1.400 222 S N -1.921 113.893 115.700 0.190 0.000 2.513 222 S HA 0.550 5.020 4.470 0.000 0.000 0.299 222 S C -0.658 174.044 174.600 0.171 0.000 1.087 222 S CA -0.776 57.568 58.200 0.240 0.000 1.012 222 S CB 1.120 64.571 63.200 0.419 0.000 1.044 222 S HN 0.187 nan 8.310 nan 0.000 0.485 223 V N 2.965 122.903 119.914 0.040 0.000 2.376 223 V HA 0.461 4.581 4.120 0.000 0.000 0.287 223 V C 0.425 176.379 176.094 -0.233 0.000 1.015 223 V CA -0.761 61.442 62.300 -0.161 0.000 0.834 223 V CB 1.230 32.874 31.823 -0.298 0.000 1.001 223 V HN 0.976 nan 8.190 nan 0.000 0.428 224 R N 4.573 124.826 120.500 -0.412 0.000 2.484 224 R HA 0.347 4.687 4.340 0.000 0.000 0.293 224 R C -0.783 175.450 176.300 -0.112 0.000 1.023 224 R CA 0.072 55.864 56.100 -0.512 0.000 1.037 224 R CB 0.208 30.194 30.300 -0.523 0.000 0.951 224 R HN 0.734 nan 8.270 nan 0.000 0.418 225 I N 0.787 121.313 120.570 -0.073 0.000 2.686 225 I HA 0.335 4.505 4.170 0.000 0.000 0.295 225 I C -0.916 175.221 176.117 0.032 0.000 1.114 225 I CA -1.163 60.157 61.300 0.033 0.000 1.038 225 I CB 1.997 40.031 38.000 0.056 0.000 1.238 225 I HN 0.381 nan 8.210 nan 0.000 0.420 226 N N 6.147 124.876 118.700 0.049 0.000 2.415 226 N HA 0.398 5.138 4.740 0.000 0.000 0.250 226 N C -1.925 173.651 175.510 0.109 0.000 1.127 226 N CA -1.934 51.150 53.050 0.056 0.000 0.945 226 N CB 0.764 39.276 38.487 0.042 0.000 1.196 226 N HN 0.516 nan 8.380 nan 0.000 0.499 227 P HA -0.025 nan 4.420 nan 0.000 0.285 227 P C -0.563 176.894 177.300 0.262 0.000 1.521 227 P CA 0.623 63.828 63.100 0.175 0.000 0.792 227 P CB -0.026 31.771 31.700 0.160 0.000 1.613 228 H N -1.370 117.716 119.070 0.027 0.000 2.916 228 H HA 0.234 4.790 4.556 0.000 0.000 0.262 228 H C 0.673 176.013 175.328 0.021 0.000 1.178 228 H CA 0.058 56.121 56.048 0.024 0.000 1.090 228 H CB 0.737 30.511 29.762 0.021 0.000 1.657 228 H HN 0.206 nan 8.280 nan 0.000 0.601 229 S N 0.000 115.764 115.700 0.107 0.000 2.498 229 S HA 0.000 4.470 4.470 0.000 0.000 0.327 229 S CA 0.000 58.239 58.200 0.065 0.000 1.107 229 S CB 0.000 63.237 63.200 0.062 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517