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 2z58_1_B DATA FIRST_RESID 4 DATA SEQUENCE NTIRVIVSVD KAKFNPHEVL GIGGHIVYQF KLIPAVVVDV PANAVGKLKK DATA SEQUENCE MPWVEKVEFD HQAVLL 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.532 175.510 0.037 0.000 1.280 4 N CA 0.000 53.069 53.050 0.031 0.000 0.885 4 N CB 0.000 38.506 38.487 0.031 0.000 1.341 5 T N 1.458 116.036 114.554 0.040 0.000 2.907 5 T HA 0.722 5.072 4.350 -0.001 0.000 0.284 5 T C -0.468 174.253 174.700 0.036 0.000 1.004 5 T CA -0.635 61.489 62.100 0.040 0.000 1.063 5 T CB 0.930 69.829 68.868 0.051 0.000 0.992 5 T HN 0.304 nan 8.240 nan 0.000 0.483 6 I N 3.082 123.672 120.570 0.033 0.000 2.730 6 I HA 0.607 4.777 4.170 -0.001 0.000 0.298 6 I C -0.632 175.498 176.117 0.022 0.000 1.089 6 I CA -1.337 59.991 61.300 0.047 0.000 1.041 6 I CB 1.969 40.026 38.000 0.096 0.000 1.235 6 I HN 0.675 nan 8.210 nan 0.000 0.423 7 R N 6.452 126.969 120.500 0.027 0.000 2.265 7 R HA 0.685 5.024 4.340 -0.001 0.000 0.319 7 R C -1.434 174.874 176.300 0.013 0.000 1.006 7 R CA -0.437 55.664 56.100 0.002 0.000 0.880 7 R CB 1.277 31.579 30.300 0.003 0.000 1.077 7 R HN 0.527 nan 8.270 nan 0.000 0.454 8 V N 1.606 121.508 119.914 -0.020 0.000 3.102 8 V HA 0.664 4.784 4.120 -0.001 0.000 0.312 8 V C -0.817 175.259 176.094 -0.030 0.000 1.135 8 V CA -1.179 61.087 62.300 -0.057 0.000 1.022 8 V CB 2.005 33.744 31.823 -0.139 0.000 1.056 8 V HN 0.617 nan 8.190 nan 0.000 0.436 9 I N 1.935 122.482 120.570 -0.038 0.000 2.389 9 I HA 0.596 4.765 4.170 -0.001 0.000 0.288 9 I C -0.307 175.798 176.117 -0.020 0.000 0.999 9 I CA -0.432 60.882 61.300 0.024 0.000 1.129 9 I CB 1.826 39.869 38.000 0.071 0.000 1.288 9 I HN 0.505 nan 8.210 nan 0.000 0.444 10 V N 5.024 124.940 119.914 0.002 0.000 2.370 10 V HA 0.386 4.506 4.120 -0.001 0.000 0.283 10 V C 0.161 176.229 176.094 -0.043 0.000 1.023 10 V CA -0.615 61.663 62.300 -0.035 0.000 0.857 10 V CB 1.391 33.216 31.823 0.003 0.000 0.985 10 V HN 0.750 nan 8.190 nan 0.000 0.443 11 S N 4.259 119.920 115.700 -0.065 0.000 2.505 11 S HA 0.489 4.959 4.470 -0.001 0.000 0.276 11 S C 0.034 174.590 174.600 -0.072 0.000 1.274 11 S CA -0.474 57.683 58.200 -0.071 0.000 1.053 11 S CB 1.227 64.387 63.200 -0.067 0.000 0.919 11 S HN 0.799 nan 8.310 nan 0.000 0.490 12 V N 0.296 120.157 119.914 -0.088 0.000 2.994 12 V HA 0.639 4.758 4.120 -0.001 0.000 0.318 12 V C -0.454 175.652 176.094 0.020 0.000 1.085 12 V CA -1.164 61.110 62.300 -0.043 0.000 0.998 12 V CB 1.859 33.529 31.823 -0.255 0.000 1.063 12 V HN 0.641 nan 8.190 nan 0.000 0.447 13 D N 1.824 122.291 120.400 0.112 0.000 2.380 13 D HA 0.256 4.895 4.640 -0.001 0.000 0.230 13 D C 0.756 177.158 176.300 0.170 0.000 1.154 13 D CA -0.353 53.717 54.000 0.117 0.000 0.859 13 D CB 1.747 42.622 40.800 0.125 0.000 1.045 13 D HN 0.698 nan 8.370 nan 0.000 0.495 14 K N 3.333 123.810 120.400 0.128 0.000 2.281 14 K HA -0.061 4.259 4.320 -0.001 0.000 0.203 14 K C 1.517 178.207 176.600 0.149 0.000 1.046 14 K CA 1.359 57.744 56.287 0.162 0.000 0.938 14 K CB -0.297 32.272 32.500 0.115 0.000 0.737 14 K HN 0.418 nan 8.250 nan 0.000 0.458 15 A N 0.166 123.056 122.820 0.117 0.000 2.119 15 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 15 A C 1.330 178.979 177.584 0.109 0.000 1.153 15 A CA 1.279 53.371 52.037 0.093 0.000 0.692 15 A CB -0.132 18.911 19.000 0.071 0.000 0.799 15 A HN 0.339 nan 8.150 nan 0.000 0.458 16 K N -2.302 118.200 120.400 0.170 0.000 2.438 16 K HA 0.251 4.571 4.320 -0.001 0.000 0.206 16 K C -0.655 176.077 176.600 0.220 0.000 1.081 16 K CA -0.350 56.056 56.287 0.198 0.000 1.053 16 K CB 0.633 33.286 32.500 0.255 0.000 0.908 16 K HN 0.356 nan 8.250 nan 0.000 0.556 17 F N 2.021 121.986 119.950 0.026 0.000 2.450 17 F HA 0.461 4.986 4.527 -0.004 0.000 0.332 17 F C -0.728 174.965 175.800 -0.178 0.000 1.093 17 F CA -1.033 56.885 58.000 -0.137 0.000 1.003 17 F CB 1.097 40.086 39.000 -0.019 0.000 1.151 17 F HN -0.168 nan 8.300 nan 0.000 0.474 18 N N 6.950 124.922 118.700 -1.214 0.000 2.369 18 N HA 0.297 5.037 4.740 -0.001 0.000 0.287 18 N C -2.523 172.149 175.510 -1.396 0.000 1.067 18 N CA -1.807 50.625 53.050 -1.030 0.000 0.888 18 N CB 3.019 41.237 38.487 -0.447 0.000 1.616 18 N HN 0.246 nan 8.380 nan 0.000 0.482 19 P HA -0.128 nan 4.420 nan 0.000 0.219 19 P C 0.791 177.784 177.300 -0.512 0.000 1.146 19 P CA 1.251 63.916 63.100 -0.725 0.000 0.808 19 P CB 0.036 31.498 31.700 -0.396 0.000 0.779 20 H N 0.071 118.915 119.070 -0.378 0.000 2.561 20 H HA -0.005 4.552 4.556 0.002 0.000 0.278 20 H C 1.590 176.780 175.328 -0.229 0.000 1.014 20 H CA 0.772 56.680 56.048 -0.233 0.000 1.211 20 H CB -0.139 29.511 29.762 -0.186 0.000 1.365 20 H HN 0.385 nan 8.280 nan 0.000 0.594 21 E N 0.398 120.427 120.200 -0.285 0.000 2.274 21 E HA -0.074 4.275 4.350 -0.001 0.000 0.194 21 E C 2.214 178.771 176.600 -0.071 0.000 0.996 21 E CA 0.389 56.637 56.400 -0.254 0.000 0.840 21 E CB 0.259 29.565 29.700 -0.656 0.000 0.772 21 E HN 0.163 nan 8.360 nan 0.000 0.491 22 V N 1.550 121.418 119.914 -0.076 0.000 2.407 22 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 22 V C 2.282 178.439 176.094 0.106 0.000 1.055 22 V CA 1.369 63.731 62.300 0.104 0.000 1.049 22 V CB -0.391 31.492 31.823 0.101 0.000 0.662 22 V HN 0.312 nan 8.190 nan 0.000 0.455 23 L N 0.704 121.963 121.223 0.060 0.000 2.079 23 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 23 L C 2.366 179.284 176.870 0.079 0.000 1.081 23 L CA 1.924 56.807 54.840 0.072 0.000 0.752 23 L CB -0.766 41.325 42.059 0.054 0.000 0.896 23 L HN 0.398 nan 8.230 nan 0.000 0.433 24 G N 0.621 109.471 108.800 0.082 0.000 2.450 24 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.220 24 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.220 24 G C 1.249 176.207 174.900 0.096 0.000 1.130 24 G CA 0.994 46.145 45.100 0.085 0.000 0.760 24 G HN 0.617 nan 8.290 nan 0.000 0.557 25 I N -2.368 118.277 120.570 0.124 0.000 3.812 25 I HA 0.533 4.702 4.170 -0.001 0.000 0.320 25 I C 1.446 177.615 176.117 0.086 0.000 1.276 25 I CA -0.329 61.035 61.300 0.108 0.000 1.164 25 I CB 0.071 38.151 38.000 0.134 0.000 1.009 25 I HN 0.196 nan 8.210 nan 0.000 0.431 26 G N -0.484 108.369 108.800 0.087 0.000 2.159 26 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.227 26 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.227 26 G C 0.428 175.387 174.900 0.099 0.000 0.986 26 G CA -0.311 44.839 45.100 0.082 0.000 0.651 26 G HN 0.948 nan 8.290 nan 0.000 0.523 27 G N -0.508 108.353 108.800 0.102 0.000 2.667 27 G HA2 0.816 4.776 3.960 -0.001 0.000 0.310 27 G HA3 0.816 4.776 3.960 -0.001 0.000 0.310 27 G C -0.496 174.490 174.900 0.143 0.000 1.259 27 G CA -0.117 45.029 45.100 0.077 0.000 1.019 27 G HN 1.131 nan 8.290 nan 0.000 0.496 28 H N -1.733 117.362 119.070 0.041 0.000 2.980 28 H HA 0.473 5.030 4.556 0.002 0.000 0.367 28 H C -1.166 174.177 175.328 0.026 0.000 1.206 28 H CA -0.967 55.093 56.048 0.021 0.000 1.126 28 H CB 1.402 31.169 29.762 0.008 0.000 1.838 28 H HN 0.335 nan 8.280 nan 0.000 0.552 29 I N 2.171 122.813 120.570 0.120 0.000 2.474 29 I HA -0.011 4.159 4.170 -0.001 0.000 0.287 29 I C 0.921 177.094 176.117 0.094 0.000 1.048 29 I CA -0.357 60.979 61.300 0.060 0.000 1.383 29 I CB 1.742 39.758 38.000 0.027 0.000 1.412 29 I HN 0.395 nan 8.210 nan 0.000 0.531 30 V N 6.125 126.074 119.914 0.058 0.000 2.690 30 V HA 0.050 4.170 4.120 -0.001 0.000 0.240 30 V C -0.421 175.731 176.094 0.097 0.000 1.078 30 V CA 0.463 62.813 62.300 0.083 0.000 1.102 30 V CB 0.137 31.989 31.823 0.049 0.000 0.800 30 V HN 0.683 nan 8.190 nan 0.000 0.479 31 Y N 0.370 120.606 120.300 -0.106 0.000 2.436 31 Y HA 0.452 4.995 4.550 -0.011 0.000 0.327 31 Y C -0.976 174.784 175.900 -0.234 0.000 1.138 31 Y CA -0.942 57.039 58.100 -0.198 0.000 1.042 31 Y CB 1.386 39.651 38.460 -0.324 0.000 1.302 31 Y HN 0.135 nan 8.280 nan 0.000 0.439 32 Q N 6.036 125.464 119.800 -0.619 0.000 2.340 32 Q HA 0.350 4.690 4.340 -0.001 0.000 0.259 32 Q C -1.182 174.492 176.000 -0.543 0.000 0.964 32 Q CA -0.744 54.824 55.803 -0.392 0.000 0.900 32 Q CB 1.587 30.206 28.738 -0.199 0.000 1.228 32 Q HN 0.555 nan 8.270 nan 0.000 0.449 33 F N 1.557 121.455 119.950 -0.086 0.000 2.506 33 F HA 0.017 4.550 4.527 0.009 0.000 0.351 33 F C 1.506 177.297 175.800 -0.016 0.000 1.136 33 F CA 0.387 58.424 58.000 0.061 0.000 1.298 33 F CB 0.682 39.763 39.000 0.134 0.000 1.145 33 F HN 0.431 nan 8.300 nan 0.000 0.593 34 K N 1.850 122.379 120.400 0.216 0.000 2.284 34 K HA 0.137 4.456 4.320 -0.001 0.000 0.198 34 K C 1.259 177.935 176.600 0.126 0.000 1.048 34 K CA 0.781 57.138 56.287 0.116 0.000 0.987 34 K CB 0.173 32.724 32.500 0.086 0.000 0.800 34 K HN 0.581 nan 8.250 nan 0.000 0.486 35 L N 1.066 122.388 121.223 0.165 0.000 2.638 35 L HA 0.328 4.667 4.340 -0.001 0.000 0.232 35 L C 0.629 177.524 176.870 0.042 0.000 1.099 35 L CA -0.168 54.727 54.840 0.090 0.000 0.883 35 L CB 0.228 42.337 42.059 0.084 0.000 1.136 35 L HN 0.118 nan 8.230 nan 0.000 0.492 36 I N -3.767 116.824 120.570 0.034 0.000 2.865 36 I HA 0.453 4.623 4.170 -0.001 0.000 0.302 36 I C -2.581 173.537 176.117 0.002 0.000 1.140 36 I CA -2.247 59.028 61.300 -0.043 0.000 1.021 36 I CB 2.269 40.159 38.000 -0.183 0.000 1.233 36 I HN -0.222 nan 8.210 nan 0.000 0.427 37 P HA 0.363 nan 4.420 nan 0.000 0.237 37 P C -0.681 176.594 177.300 -0.042 0.000 1.788 37 P CA 0.244 63.338 63.100 -0.010 0.000 1.061 37 P CB 0.095 31.789 31.700 -0.011 0.000 1.967 38 A N 1.752 124.589 122.820 0.028 0.000 2.587 38 A HA 0.733 5.053 4.320 -0.001 0.000 0.293 38 A C -1.381 176.350 177.584 0.245 0.000 1.087 38 A CA -0.579 51.503 52.037 0.076 0.000 0.692 38 A CB 1.873 20.885 19.000 0.020 0.000 1.291 38 A HN 0.112 nan 8.150 nan 0.000 0.407 39 V N 0.675 120.679 119.914 0.150 0.000 2.808 39 V HA 0.476 4.595 4.120 -0.001 0.000 0.308 39 V C -0.516 175.664 176.094 0.144 0.000 1.099 39 V CA -0.653 61.722 62.300 0.125 0.000 0.920 39 V CB 1.937 33.775 31.823 0.025 0.000 1.014 39 V HN 0.787 nan 8.190 nan 0.000 0.425 40 V N 4.896 124.876 119.914 0.110 0.000 2.498 40 V HA 0.642 4.761 4.120 -0.001 0.000 0.279 40 V C -0.072 176.043 176.094 0.035 0.000 1.048 40 V CA -0.252 62.096 62.300 0.080 0.000 0.967 40 V CB 1.474 33.327 31.823 0.050 0.000 0.988 40 V HN 0.789 nan 8.190 nan 0.000 0.473 41 V N 0.965 120.882 119.914 0.006 0.000 2.925 41 V HA 0.698 4.818 4.120 -0.001 0.000 0.311 41 V C -1.169 174.852 176.094 -0.122 0.000 1.104 41 V CA -0.876 61.395 62.300 -0.049 0.000 0.954 41 V CB 2.421 34.253 31.823 0.014 0.000 1.022 41 V HN 0.649 nan 8.190 nan 0.000 0.427 42 D N 2.769 122.983 120.400 -0.310 0.000 2.232 42 D HA 0.685 5.324 4.640 -0.001 0.000 0.242 42 D C -0.083 176.071 176.300 -0.244 0.000 1.093 42 D CA 0.167 53.972 54.000 -0.326 0.000 0.845 42 D CB 1.899 42.371 40.800 -0.548 0.000 1.124 42 D HN 1.068 nan 8.370 nan 0.000 0.467 43 V N 0.024 119.883 119.914 -0.091 0.000 3.078 43 V HA 0.694 4.814 4.120 -0.001 0.000 0.311 43 V C -2.929 173.171 176.094 0.011 0.000 1.138 43 V CA -2.678 59.607 62.300 -0.025 0.000 1.007 43 V CB 2.132 33.954 31.823 -0.002 0.000 1.045 43 V HN 0.177 nan 8.190 nan 0.000 0.432 44 P HA 0.282 nan 4.420 nan 0.000 0.268 44 P C 0.667 177.989 177.300 0.038 0.000 1.205 44 P CA 0.540 63.663 63.100 0.038 0.000 0.771 44 P CB 1.038 32.763 31.700 0.041 0.000 0.858 45 A N 3.652 126.498 122.820 0.044 0.000 2.015 45 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 45 A C 1.473 179.091 177.584 0.057 0.000 1.163 45 A CA 1.825 53.898 52.037 0.060 0.000 0.646 45 A CB -1.343 17.691 19.000 0.057 0.000 0.806 45 A HN 0.742 nan 8.150 nan 0.000 0.448 46 N N -0.826 117.899 118.700 0.042 0.000 2.370 46 N HA 0.352 5.092 4.740 -0.001 0.000 0.198 46 N C 0.617 176.144 175.510 0.027 0.000 1.156 46 N CA 0.834 53.904 53.050 0.034 0.000 0.839 46 N CB 0.141 38.645 38.487 0.029 0.000 0.989 46 N HN 0.227 nan 8.380 nan 0.000 0.468 47 A N -0.571 122.264 122.820 0.026 0.000 2.430 47 A HA 0.331 4.651 4.320 -0.001 0.000 0.243 47 A C 1.602 179.183 177.584 -0.004 0.000 1.254 47 A CA -0.293 51.754 52.037 0.016 0.000 0.914 47 A CB -0.055 18.960 19.000 0.025 0.000 0.998 47 A HN 0.158 nan 8.150 nan 0.000 0.515 48 V N 0.078 119.988 119.914 -0.006 0.000 2.295 48 V HA -0.187 3.933 4.120 -0.001 0.000 0.246 48 V C 2.846 178.903 176.094 -0.061 0.000 1.049 48 V CA 2.335 64.607 62.300 -0.046 0.000 1.024 48 V CB -1.156 30.648 31.823 -0.033 0.000 0.648 48 V HN 0.558 nan 8.190 nan 0.000 0.447 49 G N -0.438 108.342 108.800 -0.032 0.000 2.442 49 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.219 49 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.219 49 G C 1.649 176.518 174.900 -0.051 0.000 1.141 49 G CA 1.173 46.251 45.100 -0.037 0.000 0.763 49 G HN 0.512 nan 8.290 nan 0.000 0.554 50 K N -0.073 120.305 120.400 -0.038 0.000 2.057 50 K HA 0.117 4.437 4.320 -0.001 0.000 0.206 50 K C 2.471 179.026 176.600 -0.074 0.000 1.050 50 K CA 0.614 56.880 56.287 -0.036 0.000 0.935 50 K CB -0.270 32.226 32.500 -0.006 0.000 0.715 50 K HN 0.322 nan 8.250 nan 0.000 0.439 51 L N 1.063 122.231 121.223 -0.090 0.000 2.083 51 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 51 L C 2.402 179.121 176.870 -0.253 0.000 1.083 51 L CA 1.433 56.171 54.840 -0.170 0.000 0.752 51 L CB -0.190 41.781 42.059 -0.148 0.000 0.899 51 L HN 0.198 nan 8.230 nan 0.000 0.433 52 K N -0.408 119.883 120.400 -0.182 0.000 2.209 52 K HA -0.158 4.162 4.320 -0.001 0.000 0.204 52 K C 1.472 177.965 176.600 -0.178 0.000 1.048 52 K CA 0.937 57.116 56.287 -0.180 0.000 0.940 52 K CB 0.179 32.604 32.500 -0.124 0.000 0.729 52 K HN 0.019 nan 8.250 nan 0.000 0.451 53 K N -0.223 120.084 120.400 -0.155 0.000 2.404 53 K HA 0.149 4.468 4.320 -0.001 0.000 0.194 53 K C 0.243 176.746 176.600 -0.162 0.000 1.023 53 K CA 0.272 56.483 56.287 -0.126 0.000 1.094 53 K CB 0.271 32.725 32.500 -0.076 0.000 0.841 53 K HN 0.076 nan 8.250 nan 0.000 0.523 54 M N 1.463 120.894 119.600 -0.282 0.000 2.217 54 M HA 0.120 4.600 4.480 -0.001 0.000 0.354 54 M C -1.398 174.660 176.300 -0.404 0.000 1.225 54 M CA -1.882 53.187 55.300 -0.385 0.000 1.137 54 M CB 0.463 32.611 32.600 -0.753 0.000 1.576 54 M HN -0.238 nan 8.290 nan 0.000 0.461 55 P HA -0.160 nan 4.420 nan 0.000 0.216 55 P C 1.250 178.547 177.300 -0.004 0.000 1.150 55 P CA 1.614 64.688 63.100 -0.042 0.000 0.843 55 P CB -0.197 31.559 31.700 0.094 0.000 0.787 56 W N -1.471 119.864 121.300 0.059 0.000 3.180 56 W HA 0.242 4.901 4.660 -0.001 0.000 0.254 56 W C -0.613 175.928 176.519 0.036 0.000 1.318 56 W CA -0.034 57.360 57.345 0.082 0.000 1.608 56 W CB -1.017 28.551 29.460 0.181 0.000 1.124 56 W HN -0.299 nan 8.180 nan 0.000 0.694 57 V N 3.228 122.873 119.914 -0.450 0.000 2.383 57 V HA 0.061 4.181 4.120 -0.001 0.000 0.275 57 V C 1.097 177.073 176.094 -0.197 0.000 1.036 57 V CA -0.004 62.056 62.300 -0.399 0.000 0.889 57 V CB 1.714 33.164 31.823 -0.622 0.000 0.985 57 V HN -0.075 nan 8.190 nan 0.000 0.459 58 E N 3.153 123.283 120.200 -0.116 0.000 2.251 58 E HA 0.169 4.519 4.350 -0.001 0.000 0.194 58 E C 0.510 177.056 176.600 -0.091 0.000 0.964 58 E CA 0.420 56.772 56.400 -0.081 0.000 0.868 58 E CB 0.659 30.331 29.700 -0.046 0.000 0.828 58 E HN 0.617 nan 8.360 nan 0.000 0.481 59 K N -0.117 120.220 120.400 -0.105 0.000 2.557 59 K HA 0.345 4.665 4.320 -0.001 0.000 0.261 59 K C -1.755 174.768 176.600 -0.128 0.000 0.932 59 K CA -0.353 55.871 56.287 -0.104 0.000 0.829 59 K CB 2.135 34.590 32.500 -0.075 0.000 1.358 59 K HN -0.234 nan 8.250 nan 0.000 0.430 60 V N 3.052 122.873 119.914 -0.156 0.000 2.495 60 V HA 0.460 4.580 4.120 -0.001 0.000 0.298 60 V C -0.871 175.079 176.094 -0.240 0.000 1.031 60 V CA -0.666 61.514 62.300 -0.200 0.000 0.871 60 V CB 1.688 33.361 31.823 -0.250 0.000 0.988 60 V HN 0.768 nan 8.190 nan 0.000 0.432 61 E N 3.321 123.382 120.200 -0.232 0.000 2.248 61 E HA 0.522 4.871 4.350 -0.001 0.000 0.267 61 E C -1.228 175.185 176.600 -0.311 0.000 0.877 61 E CA -0.657 55.614 56.400 -0.215 0.000 0.759 61 E CB 2.490 32.157 29.700 -0.055 0.000 1.182 61 E HN 0.483 nan 8.360 nan 0.000 0.418 62 F N 0.950 120.793 119.950 -0.179 0.000 2.485 62 F HA 0.009 4.535 4.527 -0.002 0.000 0.327 62 F C 1.184 176.667 175.800 -0.529 0.000 1.203 62 F CA 0.076 57.896 58.000 -0.300 0.000 1.295 62 F CB 0.416 39.244 39.000 -0.286 0.000 1.191 62 F HN 0.325 nan 8.300 nan 0.000 0.588 63 D N 0.741 121.063 120.400 -0.131 0.000 2.380 63 D HA 0.165 4.805 4.640 -0.001 0.000 0.230 63 D C -0.453 175.743 176.300 -0.174 0.000 1.154 63 D CA -0.155 53.761 54.000 -0.140 0.000 0.859 63 D CB -0.074 40.713 40.800 -0.022 0.000 1.045 63 D HN 0.401 nan 8.370 nan 0.000 0.495 64 H N 1.041 120.161 119.070 0.084 0.000 2.509 64 H HA 0.300 4.856 4.556 0.001 0.000 0.359 64 H C 0.232 175.580 175.328 0.033 0.000 1.253 64 H CA -0.559 55.521 56.048 0.053 0.000 1.373 64 H CB 1.132 30.924 29.762 0.050 0.000 1.555 64 H HN 0.257 nan 8.280 nan 0.000 0.586 65 Q N 0.825 120.727 119.800 0.171 0.000 2.312 65 Q HA 0.628 4.967 4.340 -0.001 0.000 0.263 65 Q C -1.525 174.514 176.000 0.065 0.000 0.995 65 Q CA -1.106 54.749 55.803 0.086 0.000 0.853 65 Q CB 1.532 30.304 28.738 0.056 0.000 1.300 65 Q HN 0.739 nan 8.270 nan 0.000 0.448 66 A N 2.550 125.398 122.820 0.046 0.000 2.330 66 A HA 0.792 5.111 4.320 -0.001 0.000 0.329 66 A C -0.845 176.751 177.584 0.020 0.000 1.135 66 A CA -0.529 51.526 52.037 0.029 0.000 0.817 66 A CB 1.408 20.425 19.000 0.029 0.000 1.269 66 A HN 0.629 nan 8.150 nan 0.000 0.469 67 V N -0.353 119.568 119.914 0.013 0.000 2.962 67 V HA 0.762 4.882 4.120 -0.001 0.000 0.313 67 V C -0.231 175.867 176.094 0.007 0.000 1.099 67 V CA -1.195 61.110 62.300 0.009 0.000 0.971 67 V CB 1.080 32.907 31.823 0.007 0.000 1.028 67 V HN 1.423 nan 8.190 nan 0.000 0.430 68 L N 1.847 123.073 121.223 0.005 0.000 2.506 68 L HA 0.467 4.807 4.340 -0.001 0.000 0.281 68 L C -0.239 176.633 176.870 0.003 0.000 1.228 68 L CA 0.337 55.179 54.840 0.004 0.000 0.850 68 L CB -0.774 41.287 42.059 0.003 0.000 1.110 68 L HN 0.679 nan 8.230 nan 0.000 0.496 69 L N 0.000 121.224 121.223 0.002 0.000 2.949 69 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 69 L CA 0.000 54.840 54.840 0.001 0.000 0.813 69 L CB 0.000 42.059 42.059 0.001 0.000 0.961 69 L HN 0.000 nan 8.230 nan 0.000 0.502