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 2zp9_1_A DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGV 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 0.000 174.723 174.600 0.205 0.000 1.055 7 S CA 0.000 58.275 58.200 0.126 0.000 1.107 7 S CB 0.000 63.255 63.200 0.092 0.000 0.593 8 D N 2.229 122.766 120.400 0.227 0.000 2.339 8 D HA 0.612 5.255 4.640 0.005 0.000 0.245 8 D C -0.114 176.374 176.300 0.312 0.000 1.115 8 D CA 0.373 54.527 54.000 0.257 0.000 0.917 8 D CB 0.721 41.670 40.800 0.248 0.000 1.192 8 D HN 0.437 nan 8.370 nan 0.000 0.428 9 F N -1.131 118.822 119.950 0.006 0.000 2.645 9 F HA 0.609 5.137 4.527 0.002 0.000 0.310 9 F C -1.546 174.172 175.800 -0.137 0.000 1.102 9 F CA -1.059 56.879 58.000 -0.104 0.000 0.952 9 F CB 0.925 39.888 39.000 -0.062 0.000 1.326 9 F HN 0.005 nan 8.300 nan 0.000 0.456 10 V N 2.611 122.432 119.914 -0.155 0.000 2.555 10 V HA 0.544 4.667 4.120 0.005 0.000 0.302 10 V C -0.606 175.475 176.094 -0.023 0.000 1.038 10 V CA -0.955 61.224 62.300 -0.202 0.000 0.887 10 V CB 1.648 33.325 31.823 -0.243 0.000 0.991 10 V HN 0.769 nan 8.190 nan 0.000 0.434 11 V N 6.053 125.944 119.914 -0.038 0.000 2.383 11 V HA 0.483 4.606 4.120 0.005 0.000 0.275 11 V C -0.449 175.655 176.094 0.017 0.000 1.036 11 V CA -0.211 62.122 62.300 0.055 0.000 0.889 11 V CB 1.298 33.179 31.823 0.097 0.000 0.985 11 V HN 0.692 nan 8.190 nan 0.000 0.459 12 I N 5.183 125.778 120.570 0.040 0.000 2.410 12 I HA 0.458 4.631 4.170 0.005 0.000 0.286 12 I C -0.220 175.943 176.117 0.077 0.000 1.009 12 I CA -0.395 60.927 61.300 0.037 0.000 1.111 12 I CB 1.616 39.617 38.000 0.003 0.000 1.262 12 I HN 0.474 nan 8.210 nan 0.000 0.443 13 K N 5.356 125.837 120.400 0.135 0.000 2.293 13 K HA 0.816 5.139 4.320 0.005 0.000 0.267 13 K C -0.379 176.278 176.600 0.095 0.000 1.010 13 K CA -0.537 55.822 56.287 0.121 0.000 0.875 13 K CB 1.236 33.831 32.500 0.157 0.000 1.106 13 K HN 0.753 nan 8.250 nan 0.000 0.450 14 A N 5.257 128.107 122.820 0.050 0.000 2.492 14 A HA 0.192 4.515 4.320 0.005 0.000 0.254 14 A C 0.520 178.122 177.584 0.030 0.000 1.091 14 A CA -0.215 51.842 52.037 0.033 0.000 0.768 14 A CB -0.070 18.938 19.000 0.014 0.000 1.028 14 A HN 0.962 nan 8.150 nan 0.000 0.498 15 L N 1.439 122.683 121.223 0.034 0.000 2.554 15 L HA 0.194 4.537 4.340 0.005 0.000 0.225 15 L C 1.046 177.924 176.870 0.013 0.000 1.104 15 L CA 0.381 55.236 54.840 0.025 0.000 0.866 15 L CB -0.217 41.867 42.059 0.042 0.000 1.047 15 L HN 0.950 nan 8.230 nan 0.000 0.468 16 E N -1.996 118.209 120.200 0.010 0.000 2.445 16 E HA 0.298 4.651 4.350 0.005 0.000 0.273 16 E C -1.315 175.285 176.600 -0.001 0.000 0.961 16 E CA -0.992 55.410 56.400 0.003 0.000 0.807 16 E CB 1.206 30.908 29.700 0.003 0.000 1.362 16 E HN -0.224 nan 8.360 nan 0.000 0.453 17 D N -0.304 120.093 120.400 -0.004 0.000 2.372 17 D HA 0.315 4.958 4.640 0.005 0.000 0.243 17 D C 0.734 177.027 176.300 -0.012 0.000 1.121 17 D CA 1.553 55.549 54.000 -0.008 0.000 0.898 17 D CB 1.195 41.990 40.800 -0.008 0.000 1.202 17 D HN 0.828 nan 8.370 nan 0.000 0.428 18 G N 0.977 109.767 108.800 -0.016 0.000 2.160 18 G HA2 -0.237 3.726 3.960 0.005 0.000 0.244 18 G HA3 -0.237 3.726 3.960 0.005 0.000 0.244 18 G C 0.298 175.180 174.900 -0.030 0.000 1.022 18 G CA 0.031 45.117 45.100 -0.024 0.000 0.741 18 G HN 0.462 nan 8.290 nan 0.000 0.508 19 V N 0.622 120.521 119.914 -0.025 0.000 2.637 19 V HA 0.298 4.421 4.120 0.005 0.000 0.296 19 V C 0.448 176.514 176.094 -0.046 0.000 1.046 19 V CA -0.258 62.025 62.300 -0.029 0.000 1.066 19 V CB 1.188 33.002 31.823 -0.015 0.000 0.968 19 V HN 0.405 nan 8.190 nan 0.000 0.483 20 N N 3.220 121.882 118.700 -0.064 0.000 2.408 20 N HA 0.496 5.239 4.740 0.005 0.000 0.280 20 N C -0.867 174.582 175.510 -0.101 0.000 1.002 20 N CA -0.353 52.639 53.050 -0.097 0.000 0.907 20 N CB 1.985 40.393 38.487 -0.132 0.000 1.161 20 N HN 0.372 nan 8.380 nan 0.000 0.488 21 V N 3.718 123.571 119.914 -0.102 0.000 2.334 21 V HA 0.454 4.577 4.120 0.005 0.000 0.281 21 V C -0.124 175.888 176.094 -0.138 0.000 1.016 21 V CA -0.634 61.611 62.300 -0.092 0.000 0.832 21 V CB 0.389 32.184 31.823 -0.047 0.000 0.999 21 V HN 0.471 nan 8.190 nan 0.000 0.439 22 I N 3.955 124.416 120.570 -0.181 0.000 2.377 22 I HA 0.645 4.818 4.170 0.005 0.000 0.293 22 I C 0.872 176.928 176.117 -0.101 0.000 0.987 22 I CA -0.025 61.115 61.300 -0.267 0.000 1.185 22 I CB 1.700 39.333 38.000 -0.611 0.000 1.341 22 I HN 0.618 nan 8.210 nan 0.000 0.455 23 G N 6.705 115.454 108.800 -0.086 0.000 2.335 23 G HA2 0.589 4.552 3.960 0.005 0.000 0.314 23 G HA3 0.589 4.552 3.960 0.005 0.000 0.314 23 G C -0.624 174.442 174.900 0.278 0.000 1.129 23 G CA -0.415 44.731 45.100 0.076 0.000 0.912 23 G HN 0.257 nan 8.290 nan 0.000 0.443 24 L N 2.122 123.567 121.223 0.371 0.000 2.357 24 L HA 0.455 4.798 4.340 0.005 0.000 0.273 24 L C 1.247 178.323 176.870 0.344 0.000 1.080 24 L CA -0.470 54.596 54.840 0.376 0.000 0.803 24 L CB 1.239 43.467 42.059 0.281 0.000 1.174 24 L HN 0.669 nan 8.230 nan 0.000 0.443 25 T N 0.568 115.277 114.554 0.259 0.000 2.869 25 T HA 0.318 4.671 4.350 0.005 0.000 0.295 25 T C 0.332 175.083 174.700 0.086 0.000 0.987 25 T CA -0.733 61.453 62.100 0.145 0.000 1.109 25 T CB 0.841 69.770 68.868 0.102 0.000 0.932 25 T HN 0.572 nan 8.240 nan 0.000 0.518 26 R N 1.996 122.527 120.500 0.051 0.000 2.442 26 R HA 0.523 4.866 4.340 0.005 0.000 0.291 26 R C 0.595 176.891 176.300 -0.007 0.000 1.069 26 R CA 0.902 57.009 56.100 0.013 0.000 1.022 26 R CB -0.439 29.850 30.300 -0.018 0.000 0.976 26 R HN 1.166 nan 8.270 nan 0.000 0.443 27 G N 1.411 110.206 108.800 -0.009 0.000 2.359 27 G HA2 0.106 4.069 3.960 0.005 0.000 0.303 27 G HA3 0.106 4.069 3.960 0.005 0.000 0.303 27 G C 0.019 174.915 174.900 -0.007 0.000 1.293 27 G CA -0.267 44.825 45.100 -0.013 0.000 0.964 27 G HN 0.648 nan 8.290 nan 0.000 0.531 28 A N -0.704 122.111 122.820 -0.009 0.000 1.940 28 A HA 0.251 4.574 4.320 0.005 0.000 0.219 28 A C 1.042 178.622 177.584 -0.007 0.000 1.176 28 A CA 2.768 54.800 52.037 -0.008 0.000 0.631 28 A CB -0.769 18.226 19.000 -0.008 0.000 0.814 28 A HN 1.372 nan 8.150 nan 0.000 0.446 29 D N -2.427 117.970 120.400 -0.004 0.000 2.340 29 D HA 0.551 5.194 4.640 0.005 0.000 0.240 29 D C -0.910 175.390 176.300 -0.001 0.000 1.001 29 D CA -0.480 53.516 54.000 -0.006 0.000 0.888 29 D CB 1.069 41.865 40.800 -0.006 0.000 1.310 29 D HN -0.093 nan 8.370 nan 0.000 0.474 30 T N 0.352 114.898 114.554 -0.015 0.000 2.890 30 T HA 0.602 4.955 4.350 0.005 0.000 0.295 30 T C -0.294 174.371 174.700 -0.059 0.000 0.993 30 T CA -1.022 61.071 62.100 -0.011 0.000 0.979 30 T CB 0.978 69.838 68.868 -0.013 0.000 0.967 30 T HN 0.578 nan 8.240 nan 0.000 0.441 31 R N 1.359 121.850 120.500 -0.016 0.000 2.888 31 R HA 0.633 4.976 4.340 0.005 0.000 0.264 31 R C -1.472 174.859 176.300 0.053 0.000 1.045 31 R CA -0.931 55.123 56.100 -0.078 0.000 0.962 31 R CB 0.868 31.157 30.300 -0.019 0.000 1.210 31 R HN 0.258 nan 8.270 nan 0.000 0.479 32 F N 2.809 122.798 119.950 0.065 0.000 2.468 32 F HA 0.166 4.696 4.527 0.004 0.000 0.356 32 F C 1.409 177.238 175.800 0.049 0.000 1.167 32 F CA -0.437 57.583 58.000 0.034 0.000 1.135 32 F CB 0.121 39.112 39.000 -0.014 0.000 1.197 32 F HN 0.763 nan 8.300 nan 0.000 0.569 33 H N 0.064 119.282 119.070 0.247 0.000 2.497 33 H HA 0.162 4.722 4.556 0.005 0.000 0.282 33 H C -0.087 175.366 175.328 0.208 0.000 1.003 33 H CA 0.782 56.938 56.048 0.181 0.000 1.307 33 H CB 0.173 30.028 29.762 0.154 0.000 1.437 33 H HN 0.547 nan 8.280 nan 0.000 0.544 34 H N -0.486 118.187 119.070 -0.661 0.000 3.086 34 H HA 0.422 4.981 4.556 0.005 0.000 0.353 34 H C -1.665 173.473 175.328 -0.316 0.000 1.134 34 H CA -0.564 55.240 56.048 -0.407 0.000 1.248 34 H CB 1.927 31.466 29.762 -0.372 0.000 1.878 34 H HN 0.210 nan 8.280 nan 0.000 0.527 35 S N 3.587 118.815 115.700 -0.787 0.000 2.552 35 S HA 0.397 4.870 4.470 0.005 0.000 0.314 35 S C -0.868 173.399 174.600 -0.555 0.000 1.099 35 S CA -0.725 57.158 58.200 -0.529 0.000 1.070 35 S CB 1.146 64.111 63.200 -0.391 0.000 0.998 35 S HN 0.667 nan 8.310 nan 0.000 0.474 36 E N 3.033 123.099 120.200 -0.224 0.000 2.242 36 E HA 0.452 4.805 4.350 0.005 0.000 0.275 36 E C -0.893 175.663 176.600 -0.074 0.000 1.002 36 E CA -0.481 55.884 56.400 -0.059 0.000 0.841 36 E CB 1.043 30.794 29.700 0.085 0.000 1.109 36 E HN 0.578 nan 8.360 nan 0.000 0.394 37 K N 3.462 123.834 120.400 -0.047 0.000 2.206 37 K HA 0.477 4.800 4.320 0.005 0.000 0.264 37 K C -1.158 175.429 176.600 -0.022 0.000 0.967 37 K CA -0.577 55.683 56.287 -0.045 0.000 0.844 37 K CB 0.684 33.156 32.500 -0.046 0.000 1.099 37 K HN 0.489 nan 8.250 nan 0.000 0.441 38 L N 3.916 125.126 121.223 -0.022 0.000 2.372 38 L HA 0.343 4.686 4.340 0.005 0.000 0.273 38 L C -0.873 175.991 176.870 -0.010 0.000 0.989 38 L CA -0.922 53.912 54.840 -0.010 0.000 0.841 38 L CB 1.752 43.809 42.059 -0.005 0.000 1.225 38 L HN 0.580 nan 8.230 nan 0.000 0.414 39 D N 2.788 123.184 120.400 -0.007 0.000 2.225 39 D HA 0.107 4.750 4.640 0.005 0.000 0.249 39 D C 0.041 176.339 176.300 -0.003 0.000 1.052 39 D CA -0.514 53.482 54.000 -0.006 0.000 0.909 39 D CB 1.763 42.558 40.800 -0.007 0.000 1.186 39 D HN 0.272 nan 8.370 nan 0.000 0.431 40 K N 0.438 120.836 120.400 -0.003 0.000 2.434 40 K HA -0.040 4.283 4.320 0.005 0.000 0.266 40 K C 0.917 177.516 176.600 -0.002 0.000 1.096 40 K CA 1.161 57.448 56.287 -0.001 0.000 1.182 40 K CB -0.309 32.189 32.500 -0.003 0.000 0.813 40 K HN 0.703 nan 8.250 nan 0.000 0.490 41 G N 2.812 111.612 108.800 -0.000 0.000 2.175 41 G HA2 -0.260 3.703 3.960 0.005 0.000 0.244 41 G HA3 -0.260 3.703 3.960 0.005 0.000 0.244 41 G C -0.188 174.712 174.900 0.000 0.000 0.982 41 G CA 0.164 45.262 45.100 -0.004 0.000 0.641 41 G HN 0.659 nan 8.290 nan 0.000 0.527 42 E N -0.076 120.127 120.200 0.005 0.000 2.283 42 E HA 0.531 4.884 4.350 0.005 0.000 0.278 42 E C -0.062 176.548 176.600 0.017 0.000 1.027 42 E CA -0.457 55.948 56.400 0.008 0.000 0.843 42 E CB 1.817 31.520 29.700 0.005 0.000 1.062 42 E HN 0.107 nan 8.360 nan 0.000 0.401 43 V N 4.446 124.372 119.914 0.019 0.000 2.483 43 V HA 0.361 4.484 4.120 0.005 0.000 0.295 43 V C -0.624 175.486 176.094 0.026 0.000 1.035 43 V CA -0.739 61.580 62.300 0.032 0.000 0.896 43 V CB 1.489 33.335 31.823 0.038 0.000 0.986 43 V HN 0.477 nan 8.190 nan 0.000 0.447 44 L N 6.108 127.350 121.223 0.031 0.000 2.356 44 L HA 0.695 5.038 4.340 0.005 0.000 0.277 44 L C -0.922 175.970 176.870 0.037 0.000 0.996 44 L CA -0.021 54.833 54.840 0.024 0.000 0.822 44 L CB 1.559 43.627 42.059 0.015 0.000 1.256 44 L HN 0.557 nan 8.230 nan 0.000 0.413 45 I N 5.290 125.882 120.570 0.036 0.000 2.330 45 I HA 0.721 4.894 4.170 0.005 0.000 0.289 45 I C -0.070 176.070 176.117 0.039 0.000 1.001 45 I CA -0.118 61.223 61.300 0.070 0.000 1.193 45 I CB 1.660 39.691 38.000 0.051 0.000 1.345 45 I HN 0.664 nan 8.210 nan 0.000 0.461 46 A N 6.030 128.883 122.820 0.055 0.000 2.343 46 A HA 0.635 4.958 4.320 0.005 0.000 0.308 46 A C -0.640 176.934 177.584 -0.016 0.000 1.092 46 A CA -0.643 51.390 52.037 -0.007 0.000 0.751 46 A CB 1.060 20.027 19.000 -0.055 0.000 1.203 46 A HN 0.656 nan 8.150 nan 0.000 0.452 47 Q N 0.932 120.732 119.800 -0.000 0.000 2.259 47 Q HA 0.402 4.745 4.340 0.005 0.000 0.246 47 Q C -1.196 174.793 176.000 -0.018 0.000 0.920 47 Q CA -0.297 55.527 55.803 0.034 0.000 0.895 47 Q CB 1.228 30.008 28.738 0.069 0.000 1.220 47 Q HN 0.649 nan 8.270 nan 0.000 0.439 48 F N 1.434 121.440 119.950 0.093 0.000 2.495 48 F HA 0.102 4.631 4.527 0.004 0.000 0.365 48 F C 1.108 176.945 175.800 0.062 0.000 1.090 48 F CA 0.202 58.243 58.000 0.070 0.000 1.235 48 F CB 0.732 39.759 39.000 0.045 0.000 1.119 48 F HN 0.429 nan 8.300 nan 0.000 0.562 49 T N -1.091 113.622 114.554 0.265 0.000 2.831 49 T HA 0.300 4.653 4.350 0.005 0.000 0.287 49 T C 0.918 175.679 174.700 0.102 0.000 1.070 49 T CA -0.784 61.413 62.100 0.161 0.000 1.010 49 T CB 1.434 70.389 68.868 0.145 0.000 1.264 49 T HN 0.594 nan 8.240 nan 0.000 0.532 50 E N -0.145 120.085 120.200 0.050 0.000 2.086 50 E HA -0.268 4.085 4.350 0.005 0.000 0.200 50 E C 1.409 177.879 176.600 -0.216 0.000 1.012 50 E CA 1.993 58.332 56.400 -0.103 0.000 0.812 50 E CB -0.199 29.405 29.700 -0.160 0.000 0.743 50 E HN 0.735 nan 8.360 nan 0.000 0.453 51 H N -1.934 117.121 119.070 -0.025 0.000 2.592 51 H HA 0.176 4.735 4.556 0.006 0.000 0.265 51 H C -0.267 175.008 175.328 -0.089 0.000 0.955 51 H CA 0.537 56.532 56.048 -0.088 0.000 1.175 51 H CB 0.874 30.535 29.762 -0.169 0.000 1.433 51 H HN -0.129 nan 8.280 nan 0.000 0.537 52 T N -0.012 114.617 114.554 0.126 0.000 2.815 52 T HA 0.279 4.632 4.350 0.005 0.000 0.289 52 T C 0.429 175.303 174.700 0.290 0.000 1.000 52 T CA -0.520 61.708 62.100 0.214 0.000 0.958 52 T CB 1.386 70.432 68.868 0.296 0.000 0.944 52 T HN 0.287 nan 8.240 nan 0.000 0.442 53 S N 0.699 116.554 115.700 0.257 0.000 2.701 53 S HA 0.647 5.120 4.470 0.005 0.000 0.242 53 S C 0.299 175.020 174.600 0.202 0.000 1.025 53 S CA -0.406 57.901 58.200 0.178 0.000 1.016 53 S CB 0.509 63.721 63.200 0.020 0.000 0.977 53 S HN 0.906 nan 8.310 nan 0.000 0.546 54 A N 1.222 124.260 122.820 0.364 0.000 2.488 54 A HA 0.734 5.057 4.320 0.005 0.000 0.295 54 A C -1.101 176.680 177.584 0.329 0.000 1.045 54 A CA -0.647 51.617 52.037 0.378 0.000 0.703 54 A CB 0.973 20.102 19.000 0.215 0.000 1.271 54 A HN 0.415 nan 8.150 nan 0.000 0.400 55 I N 1.629 122.370 120.570 0.285 0.000 2.404 55 I HA 0.428 4.601 4.170 0.005 0.000 0.293 55 I C 0.021 176.190 176.117 0.087 0.000 0.992 55 I CA -0.513 60.851 61.300 0.107 0.000 1.149 55 I CB 2.042 40.011 38.000 -0.053 0.000 1.315 55 I HN 0.622 nan 8.210 nan 0.000 0.446 56 K N 5.060 125.483 120.400 0.037 0.000 2.323 56 K HA 0.604 4.927 4.320 0.005 0.000 0.259 56 K C -1.423 175.150 176.600 -0.046 0.000 0.947 56 K CA -0.573 55.720 56.287 0.010 0.000 0.819 56 K CB 2.232 34.736 32.500 0.007 0.000 1.109 56 K HN 0.321 nan 8.250 nan 0.000 0.429 57 V N 5.281 125.177 119.914 -0.031 0.000 2.334 57 V HA 0.382 4.505 4.120 0.005 0.000 0.281 57 V C -0.353 175.717 176.094 -0.039 0.000 1.016 57 V CA -0.696 61.580 62.300 -0.041 0.000 0.832 57 V CB 1.306 33.112 31.823 -0.029 0.000 0.999 57 V HN 0.685 nan 8.190 nan 0.000 0.439 58 R N 3.646 124.112 120.500 -0.056 0.000 2.338 58 R HA 0.703 5.046 4.340 0.005 0.000 0.317 58 R C 0.368 176.647 176.300 -0.035 0.000 0.968 58 R CA 0.027 56.098 56.100 -0.048 0.000 0.849 58 R CB 1.777 32.033 30.300 -0.073 0.000 1.128 58 R HN 1.017 nan 8.270 nan 0.000 0.448 59 G N 2.250 111.037 108.800 -0.021 0.000 2.692 59 G HA2 -0.214 3.749 3.960 0.005 0.000 0.686 59 G HA3 -0.214 3.749 3.960 0.005 0.000 0.686 59 G C -0.824 174.074 174.900 -0.003 0.000 1.243 59 G CA -0.966 44.127 45.100 -0.013 0.000 0.782 59 G HN 0.532 nan 8.290 nan 0.000 0.625 60 K N 0.333 120.735 120.400 0.004 0.000 2.437 60 K HA 0.417 4.740 4.320 0.005 0.000 0.277 60 K C 0.570 177.185 176.600 0.025 0.000 1.073 60 K CA 1.194 57.490 56.287 0.015 0.000 1.105 60 K CB 0.047 32.557 32.500 0.017 0.000 0.881 60 K HN 1.496 nan 8.250 nan 0.000 0.475 61 A N 4.220 127.063 122.820 0.037 0.000 2.604 61 A HA 0.292 4.615 4.320 0.005 0.000 0.295 61 A C -2.072 175.570 177.584 0.096 0.000 1.067 61 A CA -0.776 51.297 52.037 0.059 0.000 0.683 61 A CB 0.812 19.829 19.000 0.029 0.000 1.281 61 A HN 0.678 nan 8.150 nan 0.000 0.407 62 Y N 2.061 122.358 120.300 -0.006 0.000 2.326 62 Y HA 0.738 5.291 4.550 0.005 0.000 0.337 62 Y C -0.716 175.180 175.900 -0.006 0.000 1.023 62 Y CA -0.547 57.551 58.100 -0.004 0.000 1.143 62 Y CB 0.737 39.196 38.460 -0.001 0.000 1.183 62 Y HN 0.536 nan 8.280 nan 0.000 0.485 63 I N 6.592 126.860 120.570 -0.502 0.000 2.465 63 I HA 0.343 4.516 4.170 0.005 0.000 0.291 63 I C -0.953 174.880 176.117 -0.472 0.000 1.014 63 I CA -0.819 60.271 61.300 -0.349 0.000 1.093 63 I CB 2.011 39.897 38.000 -0.190 0.000 1.267 63 I HN 0.550 nan 8.210 nan 0.000 0.431 64 Q N 3.865 123.490 119.800 -0.291 0.000 2.340 64 Q HA 0.552 4.895 4.340 0.005 0.000 0.268 64 Q C -0.633 175.244 176.000 -0.206 0.000 1.031 64 Q CA -0.518 55.151 55.803 -0.223 0.000 0.804 64 Q CB 3.137 31.817 28.738 -0.097 0.000 1.286 64 Q HN 0.718 nan 8.270 nan 0.000 0.448 65 T N -0.506 113.929 114.554 -0.198 0.000 2.864 65 T HA 0.317 4.670 4.350 0.005 0.000 0.289 65 T C 0.580 175.143 174.700 -0.227 0.000 1.082 65 T CA -0.574 61.381 62.100 -0.241 0.000 1.009 65 T CB 1.640 70.404 68.868 -0.172 0.000 1.234 65 T HN 0.697 nan 8.240 nan 0.000 0.526 66 R N -0.451 119.878 120.500 -0.285 0.000 2.249 66 R HA -0.099 4.244 4.340 0.005 0.000 0.230 66 R C 1.092 177.393 176.300 0.001 0.000 1.121 66 R CA 1.460 57.452 56.100 -0.179 0.000 0.997 66 R CB -0.250 29.929 30.300 -0.202 0.000 0.867 66 R HN 0.585 nan 8.270 nan 0.000 0.465 67 H N -1.492 117.539 119.070 -0.064 0.000 2.539 67 H HA 0.268 4.826 4.556 0.004 0.000 0.269 67 H C 1.136 176.434 175.328 -0.049 0.000 0.980 67 H CA 0.648 56.669 56.048 -0.045 0.000 1.152 67 H CB 0.773 30.515 29.762 -0.034 0.000 1.407 67 H HN 0.464 nan 8.280 nan 0.000 0.564 68 G N -0.297 108.531 108.800 0.047 0.000 2.541 68 G HA2 -0.096 3.867 3.960 0.005 0.000 0.208 68 G HA3 -0.096 3.867 3.960 0.005 0.000 0.208 68 G C -0.771 174.097 174.900 -0.053 0.000 1.191 68 G CA -0.086 45.015 45.100 0.002 0.000 1.217 68 G HN 0.461 nan 8.290 nan 0.000 0.566 69 V N 0.000 119.876 119.914 -0.063 0.000 2.409 69 V HA 0.000 4.123 4.120 0.005 0.000 0.244 69 V CA 0.000 62.209 62.300 -0.151 0.000 1.235 69 V CB 0.000 31.718 31.823 -0.175 0.000 1.184 69 V HN 0.000 nan 8.190 nan 0.000 0.556