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 2zcz_1_F DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIES 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.732 174.600 0.219 0.000 1.055 7 S CA 0.000 58.290 58.200 0.149 0.000 1.107 7 S CB 0.000 63.293 63.200 0.155 0.000 0.593 8 D N 2.242 122.776 120.400 0.223 0.000 2.443 8 D HA 0.397 5.037 4.640 -0.000 0.000 0.234 8 D C 0.013 176.483 176.300 0.283 0.000 1.172 8 D CA 1.038 55.169 54.000 0.218 0.000 0.878 8 D CB 0.164 41.099 40.800 0.225 0.000 1.204 8 D HN 0.446 nan 8.370 nan 0.000 0.453 9 F N -1.296 118.666 119.950 0.019 0.000 2.643 9 F HA 0.579 5.106 4.527 -0.000 0.000 0.314 9 F C -0.978 174.750 175.800 -0.121 0.000 1.096 9 F CA -1.265 56.676 58.000 -0.099 0.000 0.953 9 F CB 0.984 39.944 39.000 -0.066 0.000 1.345 9 F HN 0.107 nan 8.300 nan 0.000 0.468 10 V N 0.227 120.107 119.914 -0.056 0.000 2.680 10 V HA 0.859 4.979 4.120 -0.000 0.000 0.309 10 V C -1.261 174.878 176.094 0.075 0.000 1.052 10 V CA -1.002 61.233 62.300 -0.109 0.000 0.908 10 V CB 1.244 32.964 31.823 -0.172 0.000 1.001 10 V HN 0.858 nan 8.190 nan 0.000 0.431 11 V N 5.599 125.544 119.914 0.052 0.000 2.370 11 V HA 0.575 4.695 4.120 -0.000 0.000 0.283 11 V C -0.266 175.860 176.094 0.053 0.000 1.023 11 V CA -0.201 62.165 62.300 0.109 0.000 0.857 11 V CB 1.210 33.127 31.823 0.156 0.000 0.985 11 V HN 0.819 nan 8.190 nan 0.000 0.443 12 I N 4.987 125.590 120.570 0.055 0.000 2.418 12 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 12 I C -0.201 175.961 176.117 0.076 0.000 1.008 12 I CA -0.330 60.998 61.300 0.046 0.000 1.104 12 I CB 1.750 39.756 38.000 0.010 0.000 1.264 12 I HN 0.463 nan 8.210 nan 0.000 0.438 13 K N 5.543 126.017 120.400 0.124 0.000 2.307 13 K HA 0.762 5.082 4.320 -0.000 0.000 0.263 13 K C -0.553 176.097 176.600 0.083 0.000 0.973 13 K CA -0.610 55.741 56.287 0.107 0.000 0.846 13 K CB 1.498 34.078 32.500 0.133 0.000 1.100 13 K HN 0.740 nan 8.250 nan 0.000 0.438 14 A N 5.257 128.103 122.820 0.044 0.000 2.492 14 A HA 0.196 4.516 4.320 -0.000 0.000 0.254 14 A C 0.561 178.162 177.584 0.028 0.000 1.091 14 A CA -0.175 51.879 52.037 0.029 0.000 0.768 14 A CB -0.065 18.943 19.000 0.012 0.000 1.028 14 A HN 0.915 nan 8.150 nan 0.000 0.498 15 L N 1.661 122.903 121.223 0.031 0.000 2.640 15 L HA 0.234 4.574 4.340 -0.000 0.000 0.230 15 L C 0.788 177.665 176.870 0.013 0.000 1.123 15 L CA 0.213 55.067 54.840 0.024 0.000 0.900 15 L CB -0.454 41.629 42.059 0.040 0.000 1.146 15 L HN 0.963 nan 8.230 nan 0.000 0.484 16 E N -2.195 118.010 120.200 0.009 0.000 2.454 16 E HA 0.289 4.639 4.350 -0.000 0.000 0.279 16 E C -1.498 175.102 176.600 -0.000 0.000 1.029 16 E CA -0.975 55.427 56.400 0.003 0.000 0.831 16 E CB 1.091 30.794 29.700 0.003 0.000 1.405 16 E HN -0.239 nan 8.360 nan 0.000 0.463 17 D N -0.254 120.145 120.400 -0.002 0.000 2.362 17 D HA 0.348 4.988 4.640 -0.000 0.000 0.242 17 D C 0.857 177.152 176.300 -0.008 0.000 1.132 17 D CA 1.665 55.662 54.000 -0.005 0.000 0.907 17 D CB 1.084 41.882 40.800 -0.005 0.000 1.195 17 D HN 0.836 nan 8.370 nan 0.000 0.429 18 G N 0.542 109.335 108.800 -0.012 0.000 2.160 18 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.251 18 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.251 18 G C 0.317 175.203 174.900 -0.024 0.000 1.008 18 G CA 0.125 45.214 45.100 -0.018 0.000 0.724 18 G HN 0.459 nan 8.290 nan 0.000 0.514 19 V N 0.463 120.364 119.914 -0.022 0.000 2.740 19 V HA 0.301 4.421 4.120 -0.000 0.000 0.303 19 V C 0.498 176.564 176.094 -0.046 0.000 1.054 19 V CA -0.117 62.166 62.300 -0.028 0.000 1.106 19 V CB 1.233 33.046 31.823 -0.016 0.000 0.957 19 V HN 0.412 nan 8.190 nan 0.000 0.486 20 N N 2.762 121.422 118.700 -0.067 0.000 2.342 20 N HA 0.524 5.264 4.740 -0.000 0.000 0.293 20 N C -0.949 174.492 175.510 -0.115 0.000 1.026 20 N CA -0.354 52.635 53.050 -0.102 0.000 0.857 20 N CB 2.023 40.430 38.487 -0.133 0.000 1.256 20 N HN 0.368 nan 8.380 nan 0.000 0.484 21 V N 3.580 123.426 119.914 -0.113 0.000 2.347 21 V HA 0.501 4.621 4.120 -0.000 0.000 0.280 21 V C 0.056 176.054 176.094 -0.161 0.000 1.021 21 V CA -0.595 61.638 62.300 -0.112 0.000 0.847 21 V CB 0.703 32.490 31.823 -0.060 0.000 0.990 21 V HN 0.502 nan 8.190 nan 0.000 0.444 22 I N 3.906 124.338 120.570 -0.230 0.000 2.406 22 I HA 0.626 4.796 4.170 -0.000 0.000 0.290 22 I C 0.760 176.715 176.117 -0.271 0.000 0.999 22 I CA -0.314 60.773 61.300 -0.355 0.000 1.124 22 I CB 1.939 39.529 38.000 -0.683 0.000 1.289 22 I HN 0.683 nan 8.210 nan 0.000 0.441 23 G N 6.394 115.016 108.800 -0.296 0.000 2.348 23 G HA2 0.661 4.621 3.960 -0.000 0.000 0.312 23 G HA3 0.661 4.621 3.960 -0.000 0.000 0.312 23 G C -1.009 173.723 174.900 -0.279 0.000 1.126 23 G CA -0.358 44.572 45.100 -0.283 0.000 0.865 23 G HN 0.287 nan 8.290 nan 0.000 0.474 24 L N 1.580 122.848 121.223 0.074 0.000 2.317 24 L HA 0.431 4.771 4.340 -0.000 0.000 0.281 24 L C 1.096 178.167 176.870 0.334 0.000 1.024 24 L CA -0.562 54.425 54.840 0.245 0.000 0.810 24 L CB 1.973 44.184 42.059 0.254 0.000 1.240 24 L HN 0.675 nan 8.230 nan 0.000 0.427 25 T N 0.011 114.774 114.554 0.349 0.000 2.916 25 T HA 0.255 4.605 4.350 -0.000 0.000 0.303 25 T C 0.258 175.067 174.700 0.182 0.000 1.025 25 T CA -0.653 61.633 62.100 0.308 0.000 1.142 25 T CB 0.488 69.489 68.868 0.221 0.000 0.947 25 T HN 0.573 nan 8.240 nan 0.000 0.544 26 R N 1.644 122.226 120.500 0.137 0.000 2.438 26 R HA 0.532 4.872 4.340 -0.000 0.000 0.287 26 R C 0.621 176.940 176.300 0.032 0.000 1.077 26 R CA 0.712 56.852 56.100 0.067 0.000 1.034 26 R CB -0.253 30.063 30.300 0.027 0.000 0.993 26 R HN 1.170 nan 8.270 nan 0.000 0.459 27 G N 1.298 110.111 108.800 0.021 0.000 2.334 27 G HA2 0.031 3.991 3.960 -0.000 0.000 0.315 27 G HA3 0.031 3.991 3.960 -0.000 0.000 0.315 27 G C 0.071 174.979 174.900 0.013 0.000 1.284 27 G CA -0.210 44.895 45.100 0.008 0.000 0.985 27 G HN 0.686 nan 8.290 nan 0.000 0.504 28 A N -0.893 121.932 122.820 0.008 0.000 1.933 28 A HA 0.186 4.506 4.320 -0.000 0.000 0.218 28 A C 0.946 178.538 177.584 0.013 0.000 1.175 28 A CA 2.344 54.386 52.037 0.008 0.000 0.628 28 A CB -0.403 18.599 19.000 0.004 0.000 0.814 28 A HN 0.620 nan 8.150 nan 0.000 0.444 29 D N -0.396 120.015 120.400 0.019 0.000 2.229 29 D HA 0.470 5.110 4.640 -0.000 0.000 0.249 29 D C -0.778 175.544 176.300 0.036 0.000 1.027 29 D CA 0.373 54.386 54.000 0.021 0.000 0.923 29 D CB 1.344 42.157 40.800 0.021 0.000 1.174 29 D HN 0.026 nan 8.370 nan 0.000 0.443 30 T N 1.928 116.498 114.554 0.027 0.000 2.892 30 T HA 0.507 4.857 4.350 -0.000 0.000 0.311 30 T C 0.023 174.725 174.700 0.005 0.000 1.033 30 T CA -0.917 61.208 62.100 0.042 0.000 0.991 30 T CB 1.146 70.036 68.868 0.037 0.000 0.981 30 T HN 0.406 nan 8.240 nan 0.000 0.457 31 R N 1.065 121.591 120.500 0.043 0.000 2.764 31 R HA 0.695 5.035 4.340 -0.000 0.000 0.270 31 R C -1.493 174.882 176.300 0.125 0.000 1.014 31 R CA -1.021 55.055 56.100 -0.040 0.000 0.904 31 R CB 0.813 31.099 30.300 -0.025 0.000 1.236 31 R HN 0.176 nan 8.270 nan 0.000 0.466 32 F N 2.211 122.179 119.950 0.031 0.000 2.495 32 F HA 0.189 4.716 4.527 -0.000 0.000 0.365 32 F C 1.383 177.203 175.800 0.033 0.000 1.090 32 F CA -0.465 57.524 58.000 -0.017 0.000 1.235 32 F CB 0.555 39.530 39.000 -0.041 0.000 1.119 32 F HN 0.805 nan 8.300 nan 0.000 0.562 33 H N -0.914 118.316 119.070 0.266 0.000 2.750 33 H HA 0.276 4.832 4.556 -0.000 0.000 0.263 33 H C -0.343 175.114 175.328 0.216 0.000 0.964 33 H CA 0.163 56.327 56.048 0.193 0.000 1.205 33 H CB 0.164 30.023 29.762 0.162 0.000 1.454 33 H HN 0.592 nan 8.280 nan 0.000 0.503 34 H N -0.358 118.620 119.070 -0.154 0.000 3.112 34 H HA 0.480 5.035 4.556 -0.000 0.000 0.347 34 H C -1.700 173.538 175.328 -0.150 0.000 1.188 34 H CA -0.615 55.398 56.048 -0.057 0.000 1.240 34 H CB 1.946 31.742 29.762 0.057 0.000 1.920 34 H HN 0.173 nan 8.280 nan 0.000 0.535 35 S N 3.477 118.757 115.700 -0.701 0.000 2.659 35 S HA 0.341 4.811 4.470 -0.000 0.000 0.312 35 S C -1.129 173.112 174.600 -0.598 0.000 1.114 35 S CA -0.710 57.186 58.200 -0.507 0.000 1.063 35 S CB 0.916 63.925 63.200 -0.318 0.000 0.996 35 S HN 0.621 nan 8.310 nan 0.000 0.478 36 E N 3.609 123.626 120.200 -0.305 0.000 2.146 36 E HA 0.290 4.640 4.350 -0.000 0.000 0.282 36 E C -0.466 176.086 176.600 -0.080 0.000 0.989 36 E CA -0.440 55.901 56.400 -0.098 0.000 0.799 36 E CB 0.821 30.582 29.700 0.102 0.000 1.088 36 E HN 0.566 nan 8.360 nan 0.000 0.397 37 K N 5.191 125.552 120.400 -0.065 0.000 2.249 37 K HA 0.277 4.597 4.320 -0.000 0.000 0.280 37 K C -0.920 175.667 176.600 -0.022 0.000 1.033 37 K CA -0.379 55.879 56.287 -0.048 0.000 0.946 37 K CB 0.452 32.926 32.500 -0.043 0.000 1.005 37 K HN 0.594 nan 8.250 nan 0.000 0.469 38 L N 4.068 125.279 121.223 -0.020 0.000 2.349 38 L HA 0.300 4.640 4.340 -0.000 0.000 0.278 38 L C -0.350 176.515 176.870 -0.008 0.000 0.996 38 L CA -1.004 53.831 54.840 -0.009 0.000 0.825 38 L CB 1.844 43.901 42.059 -0.005 0.000 1.243 38 L HN 0.650 nan 8.230 nan 0.000 0.412 39 D N 2.017 122.414 120.400 -0.005 0.000 2.387 39 D HA 0.129 4.769 4.640 -0.000 0.000 0.251 39 D C -0.014 176.285 176.300 -0.002 0.000 1.141 39 D CA -0.478 53.520 54.000 -0.004 0.000 0.987 39 D CB 1.255 42.052 40.800 -0.005 0.000 1.116 39 D HN 0.284 nan 8.370 nan 0.000 0.491 40 K N -0.115 120.284 120.400 -0.002 0.000 2.491 40 K HA 0.136 4.456 4.320 -0.000 0.000 0.279 40 K C 0.909 177.508 176.600 -0.002 0.000 1.026 40 K CA 0.962 57.249 56.287 -0.001 0.000 1.070 40 K CB -0.095 32.404 32.500 -0.002 0.000 0.887 40 K HN 0.599 nan 8.250 nan 0.000 0.481 41 G N 2.882 111.682 108.800 -0.001 0.000 2.234 41 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 41 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 41 G C -0.225 174.675 174.900 -0.001 0.000 0.997 41 G CA 0.131 45.227 45.100 -0.005 0.000 0.623 41 G HN 0.672 nan 8.290 nan 0.000 0.514 42 E N -0.046 120.156 120.200 0.003 0.000 2.373 42 E HA 0.523 4.873 4.350 -0.000 0.000 0.263 42 E C -0.355 176.253 176.600 0.013 0.000 1.073 42 E CA -0.265 56.138 56.400 0.005 0.000 0.894 42 E CB 2.112 31.814 29.700 0.004 0.000 1.008 42 E HN 0.137 nan 8.360 nan 0.000 0.420 43 V N 3.082 123.005 119.914 0.015 0.000 2.588 43 V HA 0.315 4.435 4.120 -0.000 0.000 0.304 43 V C -0.908 175.199 176.094 0.020 0.000 1.042 43 V CA -0.812 61.503 62.300 0.026 0.000 0.877 43 V CB 1.709 33.550 31.823 0.030 0.000 0.996 43 V HN 0.412 nan 8.190 nan 0.000 0.425 44 L N 6.205 127.443 121.223 0.025 0.000 2.362 44 L HA 0.699 5.039 4.340 -0.000 0.000 0.275 44 L C -0.815 176.072 176.870 0.028 0.000 0.998 44 L CA 0.027 54.877 54.840 0.017 0.000 0.820 44 L CB 1.598 43.663 42.059 0.011 0.000 1.270 44 L HN 0.569 nan 8.230 nan 0.000 0.415 45 I N 5.177 125.757 120.570 0.016 0.000 2.354 45 I HA 0.712 4.882 4.170 -0.000 0.000 0.286 45 I C -0.252 175.869 176.117 0.006 0.000 1.007 45 I CA -0.385 60.938 61.300 0.039 0.000 1.167 45 I CB 1.600 39.591 38.000 -0.015 0.000 1.320 45 I HN 0.722 nan 8.210 nan 0.000 0.458 46 A N 6.047 128.887 122.820 0.033 0.000 2.356 46 A HA 0.628 4.948 4.320 -0.000 0.000 0.310 46 A C -0.657 176.901 177.584 -0.044 0.000 1.075 46 A CA -0.595 51.425 52.037 -0.028 0.000 0.746 46 A CB 1.192 20.152 19.000 -0.067 0.000 1.221 46 A HN 0.689 nan 8.150 nan 0.000 0.443 47 Q N 0.661 120.444 119.800 -0.029 0.000 2.306 47 Q HA 0.453 4.793 4.340 -0.000 0.000 0.241 47 Q C -1.119 174.816 176.000 -0.108 0.000 0.948 47 Q CA -0.193 55.608 55.803 -0.003 0.000 0.886 47 Q CB 0.974 29.751 28.738 0.065 0.000 1.227 47 Q HN 0.654 nan 8.270 nan 0.000 0.457 48 F N 0.833 120.842 119.950 0.099 0.000 2.418 48 F HA 0.232 4.758 4.527 -0.000 0.000 0.341 48 F C 1.013 176.857 175.800 0.074 0.000 1.120 48 F CA 0.098 58.146 58.000 0.080 0.000 1.232 48 F CB 0.949 39.983 39.000 0.056 0.000 1.175 48 F HN 0.496 nan 8.300 nan 0.000 0.569 49 T N -2.040 112.674 114.554 0.267 0.000 2.681 49 T HA 0.254 4.604 4.350 -0.000 0.000 0.296 49 T C 0.674 175.440 174.700 0.110 0.000 1.157 49 T CA -0.734 61.464 62.100 0.163 0.000 1.025 49 T CB 1.325 70.285 68.868 0.154 0.000 1.441 49 T HN 0.631 nan 8.240 nan 0.000 0.504 50 E N -0.363 119.865 120.200 0.047 0.000 2.160 50 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 50 E C 1.212 177.646 176.600 -0.277 0.000 0.991 50 E CA 1.693 58.025 56.400 -0.113 0.000 0.810 50 E CB -0.178 29.420 29.700 -0.170 0.000 0.742 50 E HN 0.750 nan 8.360 nan 0.000 0.466 51 H N -1.625 117.447 119.070 0.003 0.000 2.595 51 H HA 0.222 4.778 4.556 -0.000 0.000 0.265 51 H C -0.354 174.996 175.328 0.037 0.000 0.953 51 H CA 0.770 56.786 56.048 -0.054 0.000 1.197 51 H CB 1.049 30.688 29.762 -0.205 0.000 1.438 51 H HN -0.108 nan 8.280 nan 0.000 0.531 52 T N -0.076 114.623 114.554 0.240 0.000 2.864 52 T HA 0.220 4.570 4.350 -0.000 0.000 0.299 52 T C 0.454 175.367 174.700 0.355 0.000 1.011 52 T CA -0.471 61.848 62.100 0.365 0.000 0.975 52 T CB 1.345 70.455 68.868 0.403 0.000 0.962 52 T HN 0.280 nan 8.240 nan 0.000 0.448 53 S N 0.966 116.846 115.700 0.299 0.000 2.603 53 S HA 0.663 5.133 4.470 -0.000 0.000 0.232 53 S C 0.437 175.164 174.600 0.211 0.000 1.016 53 S CA -0.335 57.991 58.200 0.210 0.000 0.976 53 S CB 0.484 63.723 63.200 0.066 0.000 0.921 53 S HN 0.878 nan 8.310 nan 0.000 0.516 54 A N 0.824 123.858 122.820 0.357 0.000 2.574 54 A HA 0.781 5.101 4.320 -0.000 0.000 0.297 54 A C -1.452 176.312 177.584 0.300 0.000 1.062 54 A CA -0.729 51.522 52.037 0.357 0.000 0.686 54 A CB 1.033 20.147 19.000 0.189 0.000 1.285 54 A HN 0.377 nan 8.150 nan 0.000 0.403 55 I N 1.293 122.010 120.570 0.244 0.000 2.498 55 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 55 I C -0.183 175.946 176.117 0.020 0.000 1.032 55 I CA -0.464 60.871 61.300 0.059 0.000 1.073 55 I CB 2.255 40.219 38.000 -0.061 0.000 1.251 55 I HN 0.680 nan 8.210 nan 0.000 0.426 56 K N 5.572 125.936 120.400 -0.060 0.000 2.221 56 K HA 0.745 5.065 4.320 -0.000 0.000 0.258 56 K C -1.593 174.940 176.600 -0.113 0.000 0.944 56 K CA -0.551 55.688 56.287 -0.079 0.000 0.823 56 K CB 2.018 34.441 32.500 -0.129 0.000 1.113 56 K HN 0.398 nan 8.250 nan 0.000 0.431 57 V N 4.756 124.626 119.914 -0.074 0.000 2.448 57 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 57 V C -0.547 175.511 176.094 -0.060 0.000 1.025 57 V CA -0.858 61.400 62.300 -0.070 0.000 0.859 57 V CB 1.504 33.300 31.823 -0.046 0.000 0.988 57 V HN 0.775 nan 8.190 nan 0.000 0.431 58 R N 2.893 123.352 120.500 -0.069 0.000 2.494 58 R HA 0.793 5.133 4.340 -0.000 0.000 0.305 58 R C 0.198 176.477 176.300 -0.035 0.000 0.959 58 R CA -0.190 55.880 56.100 -0.050 0.000 0.864 58 R CB 2.058 32.321 30.300 -0.061 0.000 1.159 58 R HN 1.138 nan 8.270 nan 0.000 0.446 59 G N 1.819 110.607 108.800 -0.020 0.000 2.555 59 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.686 59 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.686 59 G C -1.281 173.617 174.900 -0.003 0.000 1.275 59 G CA -1.004 44.089 45.100 -0.012 0.000 0.871 59 G HN 0.531 nan 8.290 nan 0.000 0.603 60 K N 0.261 120.664 120.400 0.005 0.000 2.378 60 K HA 0.612 4.932 4.320 -0.000 0.000 0.288 60 K C 0.324 176.939 176.600 0.026 0.000 1.057 60 K CA 0.429 56.726 56.287 0.015 0.000 0.971 60 K CB 0.170 32.680 32.500 0.017 0.000 0.975 60 K HN 1.581 nan 8.250 nan 0.000 0.475 61 A N 4.315 127.157 122.820 0.036 0.000 2.539 61 A HA 0.345 4.665 4.320 -0.000 0.000 0.296 61 A C -2.135 175.508 177.584 0.098 0.000 1.073 61 A CA -0.759 51.313 52.037 0.059 0.000 0.700 61 A CB 0.881 19.898 19.000 0.028 0.000 1.296 61 A HN 0.758 nan 8.150 nan 0.000 0.405 62 Y N 1.639 121.937 120.300 -0.004 0.000 2.331 62 Y HA 0.723 5.273 4.550 -0.000 0.000 0.338 62 Y C -0.894 175.005 175.900 -0.002 0.000 0.976 62 Y CA -0.574 57.525 58.100 -0.001 0.000 1.137 62 Y CB 0.801 39.262 38.460 0.001 0.000 1.172 62 Y HN 0.521 nan 8.280 nan 0.000 0.478 63 I N 6.602 126.934 120.570 -0.396 0.000 2.436 63 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 63 I C -1.000 174.895 176.117 -0.369 0.000 1.010 63 I CA -0.759 60.389 61.300 -0.254 0.000 1.098 63 I CB 1.969 39.881 38.000 -0.147 0.000 1.266 63 I HN 0.560 nan 8.210 nan 0.000 0.434 64 Q N 4.475 124.149 119.800 -0.210 0.000 2.312 64 Q HA 0.618 4.957 4.340 -0.000 0.000 0.263 64 Q C -0.357 175.543 176.000 -0.167 0.000 0.995 64 Q CA -0.786 54.911 55.803 -0.177 0.000 0.853 64 Q CB 2.728 31.422 28.738 -0.073 0.000 1.300 64 Q HN 0.762 nan 8.270 nan 0.000 0.448 65 T N -2.526 111.918 114.554 -0.182 0.000 2.742 65 T HA 0.361 4.711 4.350 -0.000 0.000 0.282 65 T C 0.630 175.172 174.700 -0.262 0.000 1.025 65 T CA -0.884 61.063 62.100 -0.254 0.000 1.020 65 T CB 1.450 70.192 68.868 -0.211 0.000 1.317 65 T HN 0.665 nan 8.240 nan 0.000 0.538 66 R N -0.638 119.647 120.500 -0.359 0.000 2.193 66 R HA -0.094 4.245 4.340 -0.000 0.000 0.229 66 R C 1.387 177.595 176.300 -0.153 0.000 1.110 66 R CA 1.249 57.178 56.100 -0.286 0.000 0.988 66 R CB -0.376 29.723 30.300 -0.334 0.000 0.871 66 R HN 0.664 nan 8.270 nan 0.000 0.458 67 H N -1.251 117.779 119.070 -0.066 0.000 2.548 67 H HA 0.296 4.851 4.556 -0.000 0.000 0.265 67 H C 1.023 176.321 175.328 -0.051 0.000 0.969 67 H CA 0.890 56.910 56.048 -0.048 0.000 1.155 67 H CB 0.752 30.491 29.762 -0.038 0.000 1.394 67 H HN 0.465 nan 8.280 nan 0.000 0.570 68 G N -0.529 108.285 108.800 0.023 0.000 2.302 68 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.276 68 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.276 68 G C -1.537 173.319 174.900 -0.074 0.000 1.316 68 G CA -0.382 44.710 45.100 -0.014 0.000 0.988 68 G HN 0.086 nan 8.290 nan 0.000 0.479 69 V N 0.394 120.251 119.914 -0.094 0.000 2.547 69 V HA 0.766 4.886 4.120 -0.000 0.000 0.299 69 V C -0.414 175.565 176.094 -0.192 0.000 1.040 69 V CA -0.480 61.693 62.300 -0.210 0.000 0.913 69 V CB 1.554 33.263 31.823 -0.190 0.000 0.992 69 V HN 0.965 nan 8.190 nan 0.000 0.449 70 I N 3.643 124.044 120.570 -0.282 0.000 2.497 70 I HA 0.458 4.627 4.170 -0.000 0.000 0.284 70 I C -0.594 175.394 176.117 -0.215 0.000 1.060 70 I CA -0.082 61.109 61.300 -0.183 0.000 1.071 70 I CB 1.645 39.586 38.000 -0.099 0.000 1.216 70 I HN 0.785 nan 8.210 nan 0.000 0.442 71 E N 6.082 126.222 120.200 -0.100 0.000 2.165 71 E HA 0.795 5.145 4.350 -0.000 0.000 0.266 71 E C -1.057 175.570 176.600 0.044 0.000 0.889 71 E CA -0.173 56.244 56.400 0.028 0.000 0.756 71 E CB 0.972 30.796 29.700 0.206 0.000 1.131 71 E HN 0.745 nan 8.360 nan 0.000 0.411 72 S N 0.000 115.730 115.700 0.050 0.000 2.498 72 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 72 S CA 0.000 58.221 58.200 0.035 0.000 1.107 72 S CB 0.000 63.215 63.200 0.025 0.000 0.593 72 S HN 0.000 nan 8.310 nan 0.000 0.517