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 3kfd_1_L DATA FIRST_RESID 9 DATA SEQUENCE ALQcFCHLCT KDNFTcVTDG LcFVSVTETT XXVIHNSMcI AEIDLIPRDR DATA SEQUENCE PFVcAPSSXX XXVTTTYccN QDHcNK 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 9 A HA 0.000 nan 4.320 nan 0.000 0.000 9 A C 0.000 177.583 177.584 -0.001 0.000 0.000 9 A CA 0.000 52.038 52.037 0.002 0.000 0.000 9 A CB 0.000 19.004 19.000 0.007 0.000 0.000 10 L N 0.978 122.198 121.223 -0.005 0.000 2.529 10 L HA 0.358 4.698 4.340 0.000 0.000 0.287 10 L C 0.359 177.208 176.870 -0.035 0.000 1.241 10 L CA 1.546 56.378 54.840 -0.013 0.000 0.857 10 L CB 0.416 42.468 42.059 -0.010 0.000 1.113 10 L HN 0.440 nan 8.230 nan 0.000 0.504 11 Q N 3.968 123.726 119.800 -0.070 0.000 2.483 11 Q HA 0.365 4.705 4.340 0.000 0.000 0.245 11 Q C -1.461 174.367 176.000 -0.287 0.000 0.902 11 Q CA -0.652 55.069 55.803 -0.136 0.000 0.767 11 Q CB 0.871 29.546 28.738 -0.104 0.000 1.341 11 Q HN 0.873 nan 8.270 nan 0.000 0.453 12 c N 1.737 120.220 118.600 -0.194 0.000 2.328 12 c HA 0.572 5.142 4.570 0.000 0.000 0.378 12 c C 0.116 174.138 174.090 -0.114 0.000 1.249 12 c CA -0.769 55.470 56.329 -0.150 0.000 2.204 12 c CB 0.252 42.749 42.510 -0.023 0.000 2.218 12 c HN 0.841 nan 8.230 nan 0.000 0.564 13 F N 0.722 120.620 119.950 -0.086 0.000 2.384 13 F HA 0.534 5.061 4.527 0.000 0.000 0.338 13 F C 0.142 175.977 175.800 0.057 0.000 1.103 13 F CA -0.232 57.789 58.000 0.034 0.000 1.157 13 F CB 0.550 39.602 39.000 0.088 0.000 1.167 13 F HN 0.755 nan 8.300 nan 0.000 0.529 14 C N 6.503 125.459 119.300 -0.573 0.000 2.609 14 C HA 0.442 4.902 4.460 0.000 0.000 0.313 14 C C 0.750 175.525 174.990 -0.358 0.000 1.175 14 C CA -0.378 58.499 59.018 -0.234 0.000 1.434 14 C CB 0.299 27.982 27.740 -0.096 0.000 2.005 14 C HN 1.057 nan 8.230 nan 0.000 0.471 15 H N 2.120 121.109 119.070 -0.134 0.000 2.287 15 H HA 0.178 4.734 4.556 0.000 0.000 0.309 15 H C 1.736 177.123 175.328 0.098 0.000 1.059 15 H CA 2.120 58.120 56.048 -0.080 0.000 1.357 15 H CB 0.076 29.828 29.762 -0.017 0.000 1.409 15 H HN 0.644 nan 8.280 nan 0.000 0.515 16 L N 0.059 121.403 121.223 0.202 0.000 2.549 16 L HA -0.090 4.250 4.340 0.000 0.000 0.230 16 L C 0.549 177.483 176.870 0.107 0.000 1.162 16 L CA 0.141 55.069 54.840 0.146 0.000 0.834 16 L CB -0.395 41.714 42.059 0.084 0.000 0.947 16 L HN 0.315 nan 8.230 nan 0.000 0.452 17 C N 1.082 120.444 119.300 0.104 0.000 3.247 17 C HA 0.077 4.537 4.460 0.000 0.000 0.573 17 C C 2.194 177.103 174.990 -0.135 0.000 1.106 17 C CA -0.128 58.890 59.018 0.000 0.000 1.209 17 C CB -2.011 25.712 27.740 -0.029 0.000 1.460 17 C HN 0.544 nan 8.230 nan 0.000 0.634 18 T N 0.347 114.797 114.554 -0.175 0.000 2.443 18 T HA -0.217 4.133 4.350 0.000 0.000 0.248 18 T C 1.269 175.634 174.700 -0.559 0.000 1.247 18 T CA 1.091 62.897 62.100 -0.490 0.000 1.261 18 T CB -0.123 68.623 68.868 -0.203 0.000 0.867 18 T HN 0.351 nan 8.240 nan 0.000 0.394 19 K N 2.587 122.809 120.400 -0.297 0.000 2.878 19 K HA 0.161 4.481 4.320 0.000 0.000 0.242 19 K C -0.595 175.892 176.600 -0.189 0.000 0.985 19 K CA 0.214 56.364 56.287 -0.229 0.000 1.168 19 K CB -0.598 31.817 32.500 -0.140 0.000 0.993 19 K HN 0.580 nan 8.250 nan 0.000 0.476 20 D N -0.420 119.842 120.400 -0.230 0.000 2.895 20 D HA 0.147 4.787 4.640 0.000 0.000 0.350 20 D C -0.536 175.679 176.300 -0.142 0.000 1.389 20 D CA -0.302 53.610 54.000 -0.148 0.000 0.812 20 D CB 0.274 41.010 40.800 -0.107 0.000 1.164 20 D HN 0.002 nan 8.370 nan 0.000 0.455 21 N N 0.174 118.769 118.700 -0.176 0.000 2.900 21 N HA -0.288 4.452 4.740 0.000 0.000 0.240 21 N C 0.302 175.794 175.510 -0.030 0.000 0.953 21 N CA 0.943 53.938 53.050 -0.092 0.000 0.950 21 N CB -1.531 36.950 38.487 -0.009 0.000 1.102 21 N HN 0.497 nan 8.380 nan 0.000 0.593 22 F N -0.748 119.104 119.950 -0.163 0.000 2.953 22 F HA -0.283 4.244 4.527 0.000 0.000 0.292 22 F C 0.882 176.401 175.800 -0.470 0.000 0.747 22 F CA 1.127 58.921 58.000 -0.343 0.000 1.222 22 F CB -1.582 37.188 39.000 -0.383 0.000 1.457 22 F HN 0.414 nan 8.300 nan 0.000 0.383 23 T N -1.897 112.609 114.554 -0.079 0.000 2.901 23 T HA 0.777 5.127 4.350 0.000 0.000 0.293 23 T C -0.365 174.294 174.700 -0.068 0.000 1.084 23 T CA -0.127 61.925 62.100 -0.081 0.000 1.008 23 T CB 2.771 71.678 68.868 0.066 0.000 1.170 23 T HN 0.604 nan 8.240 nan 0.000 0.509 24 c N 0.779 119.334 118.600 -0.074 0.000 2.985 24 c HA 0.878 5.448 4.570 0.000 0.000 0.314 24 c C -0.276 173.779 174.090 -0.058 0.000 1.215 24 c CA -0.818 55.479 56.329 -0.054 0.000 1.414 24 c CB 0.690 43.174 42.510 -0.043 0.000 1.842 24 c HN 1.160 nan 8.230 nan 0.000 0.477 25 V N 0.154 120.044 119.914 -0.041 0.000 2.350 25 V HA 0.734 4.854 4.120 0.000 0.000 0.276 25 V C 0.052 176.129 176.094 -0.028 0.000 1.028 25 V CA 0.171 62.449 62.300 -0.036 0.000 0.860 25 V CB 0.605 32.414 31.823 -0.023 0.000 0.990 25 V HN 1.123 nan 8.190 nan 0.000 0.453 26 T N 2.531 117.069 114.554 -0.028 0.000 2.949 26 T HA 0.492 4.842 4.350 0.000 0.000 0.287 26 T C 0.487 175.177 174.700 -0.016 0.000 1.034 26 T CA 0.272 62.360 62.100 -0.021 0.000 1.018 26 T CB 1.800 70.656 68.868 -0.020 0.000 1.135 26 T HN 1.012 nan 8.240 nan 0.000 0.532 27 D N -0.049 120.343 120.400 -0.014 0.000 2.369 27 D HA 0.259 4.899 4.640 0.000 0.000 0.211 27 D C 1.252 177.547 176.300 -0.009 0.000 1.077 27 D CA -0.046 53.948 54.000 -0.010 0.000 0.842 27 D CB 0.165 40.959 40.800 -0.010 0.000 0.947 27 D HN 0.529 nan 8.370 nan 0.000 0.509 28 G N 0.070 108.863 108.800 -0.012 0.000 2.601 28 G HA2 0.577 4.537 3.960 0.000 0.000 0.214 28 G HA3 0.577 4.537 3.960 0.000 0.000 0.214 28 G C -0.085 174.813 174.900 -0.003 0.000 2.067 28 G CA -0.263 44.830 45.100 -0.011 0.000 0.774 28 G HN 0.157 nan 8.290 nan 0.000 0.729 29 L N -1.283 119.940 121.223 -0.000 0.000 2.502 29 L HA 0.484 4.824 4.340 0.000 0.000 0.253 29 L C -1.005 175.879 176.870 0.024 0.000 1.070 29 L CA -1.098 53.751 54.840 0.015 0.000 0.871 29 L CB 2.267 44.342 42.059 0.026 0.000 1.487 29 L HN 0.271 nan 8.230 nan 0.000 0.408 30 c N 0.457 119.073 118.600 0.027 0.000 2.364 30 c HA 0.654 5.224 4.570 0.000 0.000 0.356 30 c C -0.418 173.706 174.090 0.057 0.000 1.201 30 c CA -0.472 55.877 56.329 0.033 0.000 2.227 30 c CB 0.831 43.343 42.510 0.002 0.000 2.387 30 c HN 0.507 nan 8.230 nan 0.000 0.546 31 F N 1.869 121.758 119.950 -0.102 0.000 2.547 31 F HA 0.707 5.234 4.527 0.000 0.000 0.316 31 F C -0.716 174.997 175.800 -0.145 0.000 1.121 31 F CA -0.540 57.376 58.000 -0.141 0.000 0.911 31 F CB 1.426 40.370 39.000 -0.092 0.000 1.179 31 F HN 0.465 nan 8.300 nan 0.000 0.443 32 V N 2.600 121.903 119.914 -1.019 0.000 2.623 32 V HA 0.774 4.894 4.120 0.000 0.000 0.304 32 V C -0.933 174.658 176.094 -0.837 0.000 1.054 32 V CA -0.663 61.217 62.300 -0.700 0.000 0.882 32 V CB 0.932 32.468 31.823 -0.479 0.000 1.002 32 V HN 0.888 nan 8.190 nan 0.000 0.424 33 S N 2.705 118.140 115.700 -0.442 0.000 2.532 33 S HA 0.866 5.336 4.470 0.000 0.000 0.299 33 S C -0.854 173.737 174.600 -0.014 0.000 1.105 33 S CA -0.744 57.328 58.200 -0.213 0.000 1.018 33 S CB 1.793 65.008 63.200 0.026 0.000 1.021 33 S HN 0.908 nan 8.310 nan 0.000 0.483 34 V N 2.641 122.555 119.914 -0.001 0.000 2.417 34 V HA 0.673 4.793 4.120 0.000 0.000 0.291 34 V C 0.328 176.437 176.094 0.025 0.000 1.024 34 V CA -0.424 61.893 62.300 0.028 0.000 0.861 34 V CB 1.478 33.268 31.823 -0.055 0.000 0.985 34 V HN 1.023 nan 8.190 nan 0.000 0.436 35 T N 2.968 117.548 114.554 0.043 0.000 2.856 35 T HA 0.469 4.819 4.350 0.000 0.000 0.283 35 T C -0.520 174.194 174.700 0.024 0.000 1.008 35 T CA -0.507 61.613 62.100 0.034 0.000 0.997 35 T CB 1.559 70.452 68.868 0.042 0.000 0.992 35 T HN 0.815 nan 8.240 nan 0.000 0.454 36 E N 2.608 122.818 120.200 0.016 0.000 2.223 36 E HA 0.395 4.745 4.350 0.000 0.000 0.282 36 E C 0.153 176.763 176.600 0.015 0.000 1.046 36 E CA -0.016 56.390 56.400 0.010 0.000 0.857 36 E CB 0.565 30.268 29.700 0.005 0.000 1.055 36 E HN 0.695 nan 8.360 nan 0.000 0.409 37 T N 2.087 116.651 114.554 0.016 0.000 2.946 37 T HA 0.623 4.973 4.350 0.000 0.000 0.295 37 T C -0.136 174.572 174.700 0.013 0.000 1.143 37 T CA -0.656 61.455 62.100 0.018 0.000 0.944 37 T CB 1.020 69.902 68.868 0.024 0.000 1.800 37 T HN 0.499 nan 8.240 nan 0.000 0.590 42 I N 5.228 125.875 120.570 0.129 0.000 2.396 42 I HA 0.479 4.649 4.170 0.000 0.000 0.289 42 I C 0.031 176.246 176.117 0.165 0.000 1.056 42 I CA 0.097 61.465 61.300 0.114 0.000 1.365 42 I CB 0.652 38.676 38.000 0.039 0.000 1.407 42 I HN 0.691 nan 8.210 nan 0.000 0.509 43 H N 5.352 124.376 119.070 -0.077 0.000 3.181 43 H HA 0.353 4.909 4.556 0.000 0.000 0.331 43 H C -1.716 173.468 175.328 -0.239 0.000 0.988 43 H CA -1.090 54.896 56.048 -0.104 0.000 1.449 43 H CB 0.634 30.358 29.762 -0.064 0.000 1.749 43 H HN 0.638 nan 8.280 nan 0.000 0.501 44 N N 2.371 120.905 118.700 -0.277 0.000 2.443 44 N HA 0.383 5.123 4.740 0.000 0.000 0.293 44 N C -0.842 174.621 175.510 -0.078 0.000 1.159 44 N CA -0.401 52.353 53.050 -0.493 0.000 0.904 44 N CB 2.192 40.480 38.487 -0.332 0.000 1.214 44 N HN 0.667 nan 8.380 nan 0.000 0.513 45 S N 0.097 115.876 115.700 0.131 0.000 2.568 45 S HA 0.826 5.296 4.470 0.000 0.000 0.293 45 S C 0.014 174.773 174.600 0.265 0.000 1.089 45 S CA -0.878 57.483 58.200 0.267 0.000 0.945 45 S CB 1.563 64.987 63.200 0.373 0.000 1.077 45 S HN 0.850 nan 8.310 nan 0.000 0.485 46 M N -0.494 119.250 119.600 0.239 0.000 2.880 46 M HA 0.706 5.186 4.480 0.000 0.000 0.269 46 M C -1.903 174.459 176.300 0.104 0.000 1.248 46 M CA -0.870 54.514 55.300 0.140 0.000 0.821 46 M CB 1.340 33.993 32.600 0.089 0.000 1.650 46 M HN 0.588 nan 8.290 nan 0.000 0.479 47 c N 2.470 121.092 118.600 0.037 0.000 2.329 47 c HA 0.800 5.370 4.570 0.000 0.000 0.329 47 c C -0.007 174.071 174.090 -0.020 0.000 1.275 47 c CA -0.716 55.620 56.329 0.011 0.000 1.726 47 c CB 0.381 42.885 42.510 -0.010 0.000 2.291 47 c HN 0.746 nan 8.230 nan 0.000 0.514 48 I N 0.857 121.410 120.570 -0.029 0.000 2.411 48 I HA 0.693 4.863 4.170 0.000 0.000 0.284 48 I C 0.377 176.463 176.117 -0.051 0.000 1.012 48 I CA -0.341 60.919 61.300 -0.067 0.000 1.119 48 I CB 0.884 38.812 38.000 -0.120 0.000 1.261 48 I HN 0.653 nan 8.210 nan 0.000 0.448 49 A N 4.389 127.181 122.820 -0.047 0.000 2.507 49 A HA 0.046 4.366 4.320 0.000 0.000 0.235 49 A C 1.241 178.801 177.584 -0.039 0.000 1.070 49 A CA 0.150 52.165 52.037 -0.036 0.000 0.768 49 A CB 0.340 19.322 19.000 -0.031 0.000 1.011 49 A HN 0.956 nan 8.150 nan 0.000 0.502 50 E N 1.018 121.201 120.200 -0.028 0.000 2.110 50 E HA -0.189 4.161 4.350 0.000 0.000 0.193 50 E C 1.540 178.125 176.600 -0.026 0.000 0.988 50 E CA 1.230 57.614 56.400 -0.025 0.000 0.804 50 E CB -0.067 29.624 29.700 -0.014 0.000 0.745 50 E HN 0.716 nan 8.360 nan 0.000 0.458 51 I N 1.096 121.653 120.570 -0.023 0.000 2.530 51 I HA -0.222 3.948 4.170 0.000 0.000 0.257 51 I C 0.428 176.531 176.117 -0.024 0.000 1.179 51 I CA 1.724 63.013 61.300 -0.018 0.000 1.440 51 I CB -0.244 37.747 38.000 -0.014 0.000 1.087 51 I HN 0.088 nan 8.210 nan 0.000 0.440 52 D N 1.009 121.383 120.400 -0.043 0.000 2.402 52 D HA 0.239 4.879 4.640 0.000 0.000 0.216 52 D C 0.425 176.661 176.300 -0.107 0.000 1.128 52 D CA -0.027 53.935 54.000 -0.063 0.000 0.833 52 D CB 0.329 41.083 40.800 -0.076 0.000 0.971 52 D HN 0.311 nan 8.370 nan 0.000 0.503 53 L N 2.092 123.265 121.223 -0.083 0.000 2.342 53 L HA 0.261 4.601 4.340 0.000 0.000 0.285 53 L C -0.209 176.626 176.870 -0.059 0.000 1.095 53 L CA 0.087 54.868 54.840 -0.099 0.000 0.843 53 L CB 0.777 42.802 42.059 -0.057 0.000 1.201 53 L HN -0.217 nan 8.230 nan 0.000 0.445 54 I N 5.253 125.777 120.570 -0.077 0.000 2.476 54 I HA 0.389 4.559 4.170 0.000 0.000 0.281 54 I C -2.447 173.770 176.117 0.166 0.000 1.040 54 I CA -1.960 59.379 61.300 0.065 0.000 1.094 54 I CB 1.578 39.681 38.000 0.172 0.000 1.219 54 I HN 0.255 nan 8.210 nan 0.000 0.450 55 P HA 0.501 nan 4.420 nan 0.000 0.285 55 P C 0.591 177.910 177.300 0.031 0.000 1.269 55 P CA -0.637 62.502 63.100 0.065 0.000 0.844 55 P CB 1.326 33.065 31.700 0.066 0.000 1.094 56 R N 0.588 121.099 120.500 0.019 0.000 2.096 56 R HA -0.153 4.187 4.340 0.000 0.000 0.240 56 R C 1.556 177.865 176.300 0.015 0.000 1.139 56 R CA 1.884 57.990 56.100 0.009 0.000 0.952 56 R CB -1.158 29.147 30.300 0.009 0.000 0.854 56 R HN 0.530 nan 8.270 nan 0.000 0.436 57 D N -0.356 120.057 120.400 0.022 0.000 2.149 57 D HA -0.141 4.499 4.640 0.000 0.000 0.198 57 D C 0.459 176.777 176.300 0.029 0.000 0.990 57 D CA 1.149 55.164 54.000 0.024 0.000 0.839 57 D CB 0.090 40.905 40.800 0.025 0.000 0.948 57 D HN 0.117 nan 8.370 nan 0.000 0.460 58 R N 0.429 120.952 120.500 0.037 0.000 2.855 58 R HA 0.189 4.529 4.340 0.000 0.000 0.261 58 R C -2.925 173.408 176.300 0.055 0.000 1.826 58 R CA -1.210 54.918 56.100 0.047 0.000 1.435 58 R CB 1.547 31.880 30.300 0.055 0.000 1.383 58 R HN -0.175 nan 8.270 nan 0.000 0.583 59 P HA -0.007 nan 4.420 nan 0.000 0.267 59 P C 0.491 177.765 177.300 -0.043 0.000 1.209 59 P CA -0.122 62.947 63.100 -0.052 0.000 0.763 59 P CB 0.185 31.818 31.700 -0.111 0.000 0.816 60 F N 2.545 122.508 119.950 0.021 0.000 2.451 60 F HA -0.105 4.422 4.527 0.000 0.000 0.299 60 F C 1.378 177.198 175.800 0.033 0.000 1.101 60 F CA 0.617 58.632 58.000 0.026 0.000 1.436 60 F CB -1.572 37.436 39.000 0.014 0.000 1.074 60 F HN -0.033 nan 8.300 nan 0.000 0.553 61 V N -0.480 119.029 119.914 -0.675 0.000 2.626 61 V HA -0.247 3.873 4.120 0.000 0.000 0.252 61 V C 2.065 178.130 176.094 -0.048 0.000 1.067 61 V CA 1.526 63.559 62.300 -0.445 0.000 1.081 61 V CB -1.099 30.368 31.823 -0.594 0.000 0.686 61 V HN 0.650 nan 8.190 nan 0.000 0.468 62 c N 0.167 118.774 118.600 0.012 0.000 2.799 62 c HA 0.569 5.139 4.570 0.000 0.000 0.267 62 c C 1.547 175.722 174.090 0.142 0.000 1.257 62 c CA -0.290 56.125 56.329 0.142 0.000 1.702 62 c CB -0.987 41.582 42.510 0.099 0.000 1.934 62 c HN 0.472 nan 8.230 nan 0.000 0.594 63 A N 3.003 125.900 122.820 0.129 0.000 2.880 63 A HA 0.493 4.813 4.320 0.000 0.000 0.328 63 A C -2.054 175.618 177.584 0.146 0.000 1.440 63 A CA -0.848 51.267 52.037 0.129 0.000 1.068 63 A CB -0.388 18.686 19.000 0.124 0.000 1.163 63 A HN 0.387 nan 8.150 nan 0.000 0.510 64 P HA 0.014 nan 4.420 nan 0.000 0.266 64 P C 0.493 177.863 177.300 0.117 0.000 1.186 64 P CA 0.479 63.667 63.100 0.147 0.000 0.767 64 P CB 0.708 32.479 31.700 0.118 0.000 0.820 65 S N 1.090 116.859 115.700 0.114 0.000 2.590 65 S HA 0.434 4.904 4.470 0.000 0.000 0.282 65 S C 0.538 175.177 174.600 0.066 0.000 1.136 65 S CA -0.628 57.623 58.200 0.084 0.000 1.030 65 S CB 0.031 63.280 63.200 0.082 0.000 1.195 65 S HN 0.451 nan 8.310 nan 0.000 0.506 72 T N 1.334 115.907 114.554 0.030 0.000 2.901 72 T HA 0.850 5.200 4.350 0.000 0.000 0.293 72 T C -0.385 174.334 174.700 0.032 0.000 1.084 72 T CA 0.378 62.499 62.100 0.036 0.000 1.008 72 T CB 2.166 71.069 68.868 0.058 0.000 1.170 72 T HN 0.808 nan 8.240 nan 0.000 0.509 73 T N 0.202 114.772 114.554 0.025 0.000 3.103 73 T HA 0.523 4.873 4.350 0.000 0.000 0.352 73 T C -0.143 174.562 174.700 0.008 0.000 1.048 73 T CA -0.714 61.400 62.100 0.023 0.000 1.175 73 T CB 0.291 69.165 68.868 0.011 0.000 1.029 73 T HN 0.783 nan 8.240 nan 0.000 0.498 74 T N 1.128 115.687 114.554 0.008 0.000 2.945 74 T HA 0.820 5.170 4.350 0.000 0.000 0.286 74 T C -0.728 173.966 174.700 -0.010 0.000 1.025 74 T CA -0.773 61.249 62.100 -0.131 0.000 1.039 74 T CB 1.555 70.391 68.868 -0.053 0.000 1.068 74 T HN 1.124 nan 8.240 nan 0.000 0.497 75 Y N -1.212 118.909 120.300 -0.299 0.000 2.620 75 Y HA 0.635 5.185 4.550 0.000 0.000 0.331 75 Y C -1.527 174.284 175.900 -0.149 0.000 1.173 75 Y CA -1.732 56.279 58.100 -0.148 0.000 1.076 75 Y CB 0.360 38.760 38.460 -0.099 0.000 1.336 75 Y HN 0.910 nan 8.280 nan 0.000 0.459 76 c N 2.152 120.793 118.600 0.069 0.000 2.399 76 c HA 0.934 5.504 4.570 0.000 0.000 0.348 76 c C -0.200 173.970 174.090 0.134 0.000 1.183 76 c CA -0.497 55.835 56.329 0.005 0.000 2.023 76 c CB 0.547 43.111 42.510 0.090 0.000 2.361 76 c HN 1.122 nan 8.230 nan 0.000 0.521 77 c N 1.504 120.139 118.600 0.058 0.000 3.170 77 c HA 0.652 5.222 4.570 0.000 0.000 0.319 77 c C -0.242 173.884 174.090 0.060 0.000 1.260 77 c CA -0.655 55.740 56.329 0.111 0.000 1.374 77 c CB 1.306 43.925 42.510 0.182 0.000 1.739 77 c HN 0.892 nan 8.230 nan 0.000 0.479 78 N N -0.043 118.693 118.700 0.059 0.000 2.401 78 N HA 0.186 4.926 4.740 0.000 0.000 0.264 78 N C -0.496 175.037 175.510 0.037 0.000 1.238 78 N CA -0.104 52.970 53.050 0.039 0.000 0.889 78 N CB 0.160 38.668 38.487 0.035 0.000 1.196 78 N HN 0.885 nan 8.380 nan 0.000 0.511 79 Q N 0.104 119.931 119.800 0.046 0.000 2.353 79 Q HA 0.243 4.583 4.340 0.000 0.000 0.268 79 Q C -1.110 174.921 176.000 0.052 0.000 1.045 79 Q CA -0.818 55.014 55.803 0.049 0.000 0.811 79 Q CB 2.003 30.775 28.738 0.058 0.000 1.305 79 Q HN 0.210 nan 8.270 nan 0.000 0.447 80 D N 1.992 122.425 120.400 0.055 0.000 2.730 80 D HA -0.103 4.537 4.640 0.000 0.000 0.225 80 D C -0.266 176.119 176.300 0.143 0.000 1.107 80 D CA 1.346 55.381 54.000 0.059 0.000 0.837 80 D CB 0.272 41.154 40.800 0.136 0.000 1.171 80 D HN 0.610 nan 8.370 nan 0.000 0.498 81 H N -0.596 118.523 119.070 0.083 0.000 2.626 81 H HA -0.202 4.354 4.556 0.000 0.000 0.317 81 H C 1.299 176.666 175.328 0.066 0.000 1.140 81 H CA 0.688 56.798 56.048 0.104 0.000 1.134 81 H CB -1.704 28.121 29.762 0.105 0.000 1.486 81 H HN 0.537 nan 8.280 nan 0.000 0.417 82 c N -2.601 116.069 118.600 0.118 0.000 2.754 82 c HA 0.227 4.797 4.570 0.000 0.000 0.276 82 c C 1.106 175.231 174.090 0.058 0.000 1.264 82 c CA -0.657 55.730 56.329 0.096 0.000 1.700 82 c CB -0.781 41.787 42.510 0.097 0.000 1.885 82 c HN 0.491 nan 8.230 nan 0.000 0.607 83 N N 2.483 121.207 118.700 0.041 0.000 3.105 83 N HA 0.111 4.851 4.740 0.000 0.000 0.309 83 N C 0.288 175.766 175.510 -0.053 0.000 1.291 83 N CA 0.432 53.471 53.050 -0.018 0.000 1.153 83 N CB -0.365 38.184 38.487 0.103 0.000 1.447 83 N HN 0.611 nan 8.380 nan 0.000 0.555 84 K N 0.000 120.397 120.400 -0.005 0.000 2.780 84 K HA 0.000 4.320 4.320 0.000 0.000 0.191 84 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 84 K CB 0.000 32.512 32.500 0.020 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543