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 2vho_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK AA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 V N 4.893 124.846 119.914 0.065 0.000 1.983 2 V HA 0.285 4.405 4.120 0.000 0.000 0.237 2 V C 0.563 176.694 176.094 0.061 0.000 1.601 2 V CA 1.071 63.413 62.300 0.070 0.000 1.566 2 V CB -1.541 30.348 31.823 0.110 0.000 1.557 2 V HN 1.031 nan 8.190 nan 0.000 0.500 3 T N 3.404 117.983 114.554 0.041 0.000 2.619 3 T HA 0.449 4.799 4.350 0.000 0.000 0.330 3 T C -0.215 174.495 174.700 0.016 0.000 1.037 3 T CA -0.072 62.047 62.100 0.031 0.000 1.005 3 T CB 0.780 69.661 68.868 0.022 0.000 1.084 3 T HN 0.503 nan 8.240 nan 0.000 0.521 4 I N 1.044 121.618 120.570 0.007 0.000 2.548 4 I HA 0.650 4.820 4.170 0.000 0.000 0.287 4 I C -0.265 175.843 176.117 -0.016 0.000 1.103 4 I CA -0.898 60.394 61.300 -0.012 0.000 1.049 4 I CB 2.156 40.146 38.000 -0.017 0.000 1.232 4 I HN 0.852 nan 8.210 nan 0.000 0.429 5 R N 4.272 124.763 120.500 -0.015 0.000 3.853 5 R HA 0.700 5.040 4.340 0.000 0.000 0.253 5 R C -1.609 174.687 176.300 -0.006 0.000 1.046 5 R CA -0.996 55.090 56.100 -0.023 0.000 0.856 5 R CB 0.019 30.308 30.300 -0.018 0.000 1.667 5 R HN 0.221 nan 8.270 nan 0.000 0.400 6 L N 0.314 121.543 121.223 0.011 0.000 2.375 6 L HA 0.844 5.184 4.340 0.000 0.000 0.268 6 L C -0.589 176.384 176.870 0.173 0.000 1.058 6 L CA -0.197 54.694 54.840 0.085 0.000 0.803 6 L CB 1.637 43.742 42.059 0.076 0.000 1.212 6 L HN 0.863 nan 8.230 nan 0.000 0.451 7 A N 2.550 125.511 122.820 0.235 0.000 2.414 7 A HA 0.540 4.860 4.320 0.000 0.000 0.286 7 A C -0.520 177.241 177.584 0.295 0.000 1.073 7 A CA -0.679 51.513 52.037 0.258 0.000 0.727 7 A CB 0.735 19.920 19.000 0.309 0.000 1.215 7 A HN 0.609 nan 8.150 nan 0.000 0.430 8 R N 1.732 122.291 120.500 0.098 0.000 2.288 8 R HA 0.337 4.677 4.340 0.000 0.000 0.330 8 R C -0.273 176.070 176.300 0.072 0.000 1.069 8 R CA 0.085 56.107 56.100 -0.131 0.000 0.941 8 R CB 0.144 30.271 30.300 -0.287 0.000 0.998 8 R HN 0.904 nan 8.270 nan 0.000 0.452 9 H N 1.549 120.593 119.070 -0.043 0.000 3.017 9 H HA 0.220 4.776 4.556 0.000 0.000 0.255 9 H C 1.094 176.412 175.328 -0.016 0.000 0.990 9 H CA 0.507 56.548 56.048 -0.011 0.000 1.205 9 H CB 0.615 30.381 29.762 0.007 0.000 1.460 9 H HN 0.765 nan 8.280 nan 0.000 0.478 10 G N 0.331 109.227 108.800 0.159 0.000 2.661 10 G HA2 0.345 4.305 3.960 0.000 0.000 0.272 10 G HA3 0.345 4.305 3.960 0.000 0.000 0.272 10 G C 0.311 175.228 174.900 0.029 0.000 1.296 10 G CA 0.276 45.445 45.100 0.116 0.000 0.998 10 G HN 0.462 nan 8.290 nan 0.000 0.553 11 A N -0.785 122.050 122.820 0.025 0.000 3.158 11 A HA 0.671 4.991 4.320 0.000 0.000 0.217 11 A C 0.491 178.080 177.584 0.009 0.000 1.469 11 A CA -0.611 51.427 52.037 0.003 0.000 0.885 11 A CB 0.516 19.515 19.000 -0.002 0.000 1.662 11 A HN 0.522 nan 8.150 nan 0.000 0.512 12 K N 0.724 121.127 120.400 0.005 0.000 2.395 12 K HA 0.082 4.402 4.320 0.000 0.000 0.283 12 K C -0.292 176.320 176.600 0.020 0.000 1.068 12 K CA 0.723 57.015 56.287 0.009 0.000 1.039 12 K CB 0.039 32.542 32.500 0.005 0.000 0.924 12 K HN 0.658 nan 8.250 nan 0.000 0.468 13 K N 1.251 121.667 120.400 0.026 0.000 3.610 13 K HA -0.222 4.098 4.320 0.000 0.000 0.283 13 K C -0.361 176.270 176.600 0.051 0.000 1.210 13 K CA 1.414 57.723 56.287 0.037 0.000 1.026 13 K CB -0.507 32.011 32.500 0.032 0.000 1.295 13 K HN 0.571 nan 8.250 nan 0.000 0.468 14 R N 1.009 121.540 120.500 0.053 0.000 2.494 14 R HA 0.233 4.573 4.340 0.000 0.000 0.284 14 R C -2.705 173.653 176.300 0.096 0.000 1.525 14 R CA -1.556 54.591 56.100 0.078 0.000 1.460 14 R CB 1.393 31.737 30.300 0.074 0.000 1.134 14 R HN 0.012 nan 8.270 nan 0.000 0.592 15 P HA 0.102 nan 4.420 nan 0.000 0.278 15 P C -0.779 176.623 177.300 0.170 0.000 1.238 15 P CA -0.245 62.881 63.100 0.042 0.000 0.794 15 P CB 0.822 32.525 31.700 0.005 0.000 0.955 16 F N 2.259 122.196 119.950 -0.022 0.000 2.566 16 F HA 0.300 4.828 4.527 0.000 0.000 0.352 16 F C -0.289 175.614 175.800 0.171 0.000 1.534 16 F CA -0.823 57.255 58.000 0.129 0.000 1.097 16 F CB -0.115 38.938 39.000 0.089 0.000 1.488 16 F HN 0.107 nan 8.300 nan 0.000 0.562 17 Y N 1.187 121.648 120.300 0.269 0.000 2.844 17 Y HA 0.115 4.666 4.550 0.000 0.000 0.350 17 Y C 0.741 176.768 175.900 0.212 0.000 1.277 17 Y CA 0.942 59.163 58.100 0.202 0.000 1.478 17 Y CB 0.289 38.762 38.460 0.021 0.000 1.346 17 Y HN 0.441 nan 8.280 nan 0.000 0.660 18 Q N 0.098 120.055 119.800 0.262 0.000 2.309 18 Q HA 0.599 4.939 4.340 0.000 0.000 0.273 18 Q C -1.951 174.088 176.000 0.065 0.000 1.040 18 Q CA -0.598 55.274 55.803 0.115 0.000 0.834 18 Q CB 1.922 30.553 28.738 -0.178 0.000 1.345 18 Q HN 0.452 nan 8.270 nan 0.000 0.414 19 V N 3.198 123.131 119.914 0.032 0.000 2.532 19 V HA 0.850 4.970 4.120 0.000 0.000 0.295 19 V C -0.596 175.455 176.094 -0.072 0.000 1.041 19 V CA -0.583 61.707 62.300 -0.015 0.000 0.926 19 V CB 1.543 33.353 31.823 -0.021 0.000 0.992 19 V HN 0.627 nan 8.190 nan 0.000 0.457 20 V N 4.216 124.083 119.914 -0.079 0.000 3.204 20 V HA 0.404 4.524 4.120 0.000 0.000 0.298 20 V C -0.470 175.558 176.094 -0.111 0.000 1.328 20 V CA -0.410 61.808 62.300 -0.137 0.000 1.035 20 V CB 2.936 34.660 31.823 -0.166 0.000 1.095 20 V HN 0.538 nan 8.190 nan 0.000 0.442 21 V N 5.275 125.076 119.914 -0.189 0.000 2.443 21 V HA 0.476 4.596 4.120 0.000 0.000 0.326 21 V C 1.033 177.059 176.094 -0.113 0.000 1.580 21 V CA 0.587 62.759 62.300 -0.214 0.000 1.629 21 V CB -0.489 31.019 31.823 -0.524 0.000 1.471 21 V HN 0.974 nan 8.190 nan 0.000 0.532 22 A N 1.302 124.122 122.820 -0.001 0.000 2.311 22 A HA 0.260 4.580 4.320 0.000 0.000 0.269 22 A C 0.275 177.879 177.584 0.033 0.000 1.514 22 A CA 0.049 52.127 52.037 0.069 0.000 0.827 22 A CB 0.094 19.164 19.000 0.117 0.000 1.358 22 A HN 0.577 nan 8.150 nan 0.000 0.549 23 D N -2.700 117.725 120.400 0.041 0.000 2.326 23 D HA 0.483 5.123 4.640 0.000 0.000 0.251 23 D C 1.155 177.475 176.300 0.033 0.000 1.023 23 D CA 0.273 54.294 54.000 0.035 0.000 0.966 23 D CB 1.778 42.595 40.800 0.028 0.000 1.156 23 D HN 0.329 nan 8.370 nan 0.000 0.494 24 S N 0.631 116.350 115.700 0.031 0.000 2.436 24 S HA -0.183 4.287 4.470 0.000 0.000 0.215 24 S C 1.799 176.413 174.600 0.024 0.000 1.047 24 S CA 1.220 59.437 58.200 0.027 0.000 1.086 24 S CB -0.114 63.101 63.200 0.026 0.000 1.072 24 S HN 0.449 nan 8.310 nan 0.000 0.411 25 R N 1.812 122.325 120.500 0.021 0.000 2.143 25 R HA -0.044 4.296 4.340 0.000 0.000 0.239 25 R C 0.932 177.241 176.300 0.016 0.000 1.126 25 R CA 1.370 57.480 56.100 0.017 0.000 0.927 25 R CB -1.493 28.815 30.300 0.014 0.000 0.860 25 R HN 0.591 nan 8.270 nan 0.000 0.433 26 N N 0.195 118.904 118.700 0.016 0.000 2.147 26 N HA -0.023 4.717 4.740 0.000 0.000 0.243 26 N C 0.005 175.526 175.510 0.020 0.000 1.234 26 N CA 0.066 53.124 53.050 0.013 0.000 0.847 26 N CB 0.229 38.722 38.487 0.011 0.000 1.083 26 N HN 0.432 nan 8.380 nan 0.000 0.457 27 A N 1.691 124.520 122.820 0.015 0.000 2.482 27 A HA -0.100 4.221 4.320 0.000 0.000 0.249 27 A C 1.411 179.016 177.584 0.035 0.000 1.114 27 A CA 0.282 52.331 52.037 0.019 0.000 0.797 27 A CB 0.140 19.145 19.000 0.009 0.000 1.067 27 A HN 0.898 nan 8.150 nan 0.000 0.514 28 R N 0.578 121.098 120.500 0.033 0.000 2.326 28 R HA -0.212 4.128 4.340 0.000 0.000 0.216 28 R C 0.096 176.441 176.300 0.075 0.000 1.064 28 R CA 1.891 58.019 56.100 0.047 0.000 0.827 28 R CB -0.703 29.617 30.300 0.033 0.000 0.809 28 R HN 0.760 nan 8.270 nan 0.000 0.430 29 N N 0.777 119.522 118.700 0.076 0.000 2.273 29 N HA 0.127 4.867 4.740 0.000 0.000 0.231 29 N C 0.827 176.425 175.510 0.147 0.000 1.134 29 N CA 0.526 53.657 53.050 0.136 0.000 0.856 29 N CB 1.155 39.707 38.487 0.108 0.000 1.068 29 N HN 0.501 nan 8.380 nan 0.000 0.510 30 G N 0.683 109.537 108.800 0.091 0.000 2.629 30 G HA2 -0.061 3.899 3.960 0.000 0.000 0.213 30 G HA3 -0.061 3.899 3.960 0.000 0.000 0.213 30 G C 0.648 175.559 174.900 0.019 0.000 1.425 30 G CA 0.046 45.173 45.100 0.045 0.000 0.929 30 G HN 0.118 nan 8.290 nan 0.000 0.527 31 R N 0.205 120.688 120.500 -0.027 0.000 2.582 31 R HA 0.478 4.818 4.340 0.000 0.000 0.271 31 R C -0.987 175.303 176.300 -0.018 0.000 1.078 31 R CA -0.115 55.904 56.100 -0.135 0.000 1.127 31 R CB 0.376 30.622 30.300 -0.090 0.000 1.038 31 R HN 0.427 nan 8.270 nan 0.000 0.500 32 F N -0.296 119.646 119.950 -0.014 0.000 2.719 32 F HA 0.354 4.881 4.527 0.000 0.000 0.309 32 F C 0.064 175.827 175.800 -0.062 0.000 1.138 32 F CA -1.081 56.896 58.000 -0.039 0.000 0.943 32 F CB 0.878 39.858 39.000 -0.032 0.000 1.304 32 F HN 0.280 nan 8.300 nan 0.000 0.445 33 I N 0.355 121.056 120.570 0.220 0.000 2.499 33 I HA 0.101 4.272 4.170 0.000 0.000 0.243 33 I C -0.062 176.114 176.117 0.098 0.000 1.085 33 I CA 0.689 62.030 61.300 0.069 0.000 1.422 33 I CB 0.036 37.945 38.000 -0.152 0.000 1.165 33 I HN 0.770 nan 8.210 nan 0.000 0.440 34 E N 1.487 121.636 120.200 -0.085 0.000 2.307 34 E HA 0.312 4.662 4.350 0.000 0.000 0.280 34 E C -0.402 176.031 176.600 -0.278 0.000 0.900 34 E CA -0.792 55.524 56.400 -0.140 0.000 0.790 34 E CB 1.428 31.030 29.700 -0.164 0.000 1.261 34 E HN 0.075 nan 8.360 nan 0.000 0.405 35 R N 2.304 122.574 120.500 -0.383 0.000 2.570 35 R HA 0.228 4.568 4.340 0.000 0.000 0.277 35 R C -0.999 175.188 176.300 -0.189 0.000 1.039 35 R CA 0.012 55.897 56.100 -0.359 0.000 1.065 35 R CB 1.060 31.116 30.300 -0.407 0.000 0.964 35 R HN 0.458 nan 8.270 nan 0.000 0.428 36 V N 5.187 125.019 119.914 -0.138 0.000 2.538 36 V HA 0.512 4.632 4.120 0.000 0.000 0.265 36 V C -0.676 175.404 176.094 -0.024 0.000 0.977 36 V CA 0.671 62.931 62.300 -0.067 0.000 0.852 36 V CB 0.582 32.361 31.823 -0.073 0.000 1.058 36 V HN 1.148 nan 8.190 nan 0.000 0.462 37 G N 6.026 114.844 108.800 0.031 0.000 3.019 37 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 37 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 37 G C -0.610 174.358 174.900 0.113 0.000 1.056 37 G CA -0.071 45.057 45.100 0.047 0.000 0.774 37 G HN 1.648 nan 8.290 nan 0.000 0.583 38 F N 1.460 121.439 119.950 0.049 0.000 2.360 38 F HA 0.935 5.462 4.527 0.000 0.000 0.194 38 F C 0.630 176.538 175.800 0.180 0.000 0.766 38 F CA -0.298 57.768 58.000 0.109 0.000 1.061 38 F CB 0.206 39.321 39.000 0.192 0.000 2.226 38 F HN 1.142 nan 8.300 nan 0.000 0.684 39 F N -0.464 119.451 119.950 -0.058 0.000 3.008 39 F HA 0.295 4.822 4.527 0.000 0.000 0.335 39 F C -2.288 173.365 175.800 -0.244 0.000 1.116 39 F CA -1.134 56.742 58.000 -0.207 0.000 0.877 39 F CB 0.871 39.812 39.000 -0.099 0.000 1.420 39 F HN 0.622 nan 8.300 nan 0.000 0.450 40 N N 2.156 120.239 118.700 -1.028 0.000 2.493 40 N HA 0.487 5.228 4.740 0.000 0.000 0.279 40 N C -3.098 172.057 175.510 -0.591 0.000 1.082 40 N CA -1.696 50.971 53.050 -0.638 0.000 0.963 40 N CB 3.248 41.413 38.487 -0.538 0.000 1.627 40 N HN 0.246 nan 8.380 nan 0.000 0.499 41 P HA 0.367 nan 4.420 nan 0.000 0.205 41 P C 0.280 177.601 177.300 0.036 0.000 1.858 41 P CA -0.244 62.932 63.100 0.126 0.000 0.998 41 P CB 0.286 32.194 31.700 0.346 0.000 1.875 42 I N -0.126 120.410 120.570 -0.056 0.000 6.128 42 I HA 0.679 4.849 4.170 0.000 0.000 0.232 42 I C 1.095 177.194 176.117 -0.031 0.000 0.852 42 I CA -0.627 60.657 61.300 -0.025 0.000 1.894 42 I CB -0.992 36.989 38.000 -0.031 0.000 1.406 42 I HN 0.081 nan 8.210 nan 0.000 0.471 43 A N -0.669 122.124 122.820 -0.045 0.000 3.281 43 A HA 0.450 4.771 4.320 0.000 0.000 0.302 43 A C -0.696 176.861 177.584 -0.044 0.000 1.115 43 A CA -0.255 51.759 52.037 -0.038 0.000 0.595 43 A CB -0.429 18.561 19.000 -0.016 0.000 1.518 43 A HN 0.230 nan 8.150 nan 0.000 0.674 44 S N 1.836 117.517 115.700 -0.031 0.000 3.480 44 S HA 0.034 4.504 4.470 0.000 0.000 0.411 44 S C 0.511 175.093 174.600 -0.030 0.000 1.164 44 S CA 1.078 59.261 58.200 -0.029 0.000 1.084 44 S CB -0.459 62.730 63.200 -0.018 0.000 0.759 44 S HN 0.682 nan 8.310 nan 0.000 0.515 45 E N 2.579 122.757 120.200 -0.038 0.000 0.833 45 E HA -0.237 4.113 4.350 0.000 0.000 0.226 45 E C 0.572 177.159 176.600 -0.022 0.000 0.613 45 E CA 0.216 56.595 56.400 -0.036 0.000 0.673 45 E CB -0.087 29.595 29.700 -0.029 0.000 0.966 45 E HN 0.481 nan 8.360 nan 0.000 0.262 46 K N 4.257 124.644 120.400 -0.022 0.000 3.216 46 K HA 0.028 4.349 4.320 0.000 0.000 0.277 46 K C 0.199 176.801 176.600 0.004 0.000 1.246 46 K CA 0.032 56.316 56.287 -0.006 0.000 1.227 46 K CB 0.112 32.611 32.500 -0.002 0.000 1.487 46 K HN 0.363 nan 8.250 nan 0.000 0.341 47 E N -0.090 120.111 120.200 0.002 0.000 2.799 47 E HA -0.221 4.130 4.350 0.000 0.000 0.245 47 E C -0.645 175.961 176.600 0.010 0.000 1.316 47 E CA 0.732 57.139 56.400 0.011 0.000 1.626 47 E CB -1.036 28.679 29.700 0.026 0.000 2.020 47 E HN 0.582 nan 8.360 nan 0.000 0.576 48 E N 1.956 122.178 120.200 0.037 0.000 2.328 48 E HA 0.299 4.649 4.350 0.000 0.000 0.265 48 E C 1.043 177.658 176.600 0.025 0.000 1.057 48 E CA 1.111 57.542 56.400 0.052 0.000 0.916 48 E CB 0.713 30.490 29.700 0.129 0.000 0.993 48 E HN 0.555 nan 8.360 nan 0.000 0.446 49 G N 3.435 112.199 108.800 -0.059 0.000 2.441 49 G HA2 0.052 4.012 3.960 0.000 0.000 0.212 49 G HA3 0.052 4.012 3.960 0.000 0.000 0.212 49 G C 0.007 174.732 174.900 -0.293 0.000 1.164 49 G CA 0.810 45.812 45.100 -0.163 0.000 0.811 49 G HN 0.586 nan 8.290 nan 0.000 0.535 50 T N -1.734 112.626 114.554 -0.324 0.000 2.700 50 T HA 0.576 4.926 4.350 0.000 0.000 0.307 50 T C -1.026 173.289 174.700 -0.642 0.000 1.580 50 T CA -0.788 60.959 62.100 -0.590 0.000 0.992 50 T CB 2.508 71.075 68.868 -0.502 0.000 1.577 50 T HN 0.135 nan 8.240 nan 0.000 0.496 51 R N -0.412 119.567 120.500 -0.868 0.000 2.962 51 R HA 0.725 5.065 4.340 0.000 0.000 0.256 51 R C -0.761 175.364 176.300 -0.293 0.000 1.199 51 R CA -0.731 55.071 56.100 -0.497 0.000 1.012 51 R CB 1.178 31.217 30.300 -0.435 0.000 1.289 51 R HN 0.379 nan 8.270 nan 0.000 0.462 52 L N -0.489 120.646 121.223 -0.147 0.000 1.316 52 L HA 0.048 4.388 4.340 0.000 0.000 0.075 52 L C -1.120 175.736 176.870 -0.023 0.000 1.511 52 L CA 0.975 55.771 54.840 -0.073 0.000 1.115 52 L CB -0.445 41.579 42.059 -0.058 0.000 2.255 52 L HN 0.820 nan 8.230 nan 0.000 0.443 53 D N 0.762 121.155 120.400 -0.011 0.000 2.872 53 D HA -0.196 4.445 4.640 0.000 0.000 0.248 53 D C 0.942 177.259 176.300 0.029 0.000 1.104 53 D CA 0.825 54.834 54.000 0.015 0.000 0.784 53 D CB -0.974 39.843 40.800 0.028 0.000 1.036 53 D HN 0.274 nan 8.370 nan 0.000 0.426 54 L N 1.477 122.714 121.223 0.023 0.000 2.021 54 L HA -0.173 4.167 4.340 0.000 0.000 0.215 54 L C 1.734 178.639 176.870 0.058 0.000 1.074 54 L CA 2.645 57.506 54.840 0.036 0.000 0.760 54 L CB -0.448 41.626 42.059 0.025 0.000 0.889 54 L HN 0.306 nan 8.230 nan 0.000 0.433 55 D N -0.917 119.514 120.400 0.051 0.000 2.315 55 D HA -0.181 4.459 4.640 0.000 0.000 0.211 55 D C 2.115 178.469 176.300 0.090 0.000 0.977 55 D CA 0.944 54.980 54.000 0.060 0.000 0.894 55 D CB -0.099 40.728 40.800 0.045 0.000 0.910 55 D HN 0.377 nan 8.370 nan 0.000 0.490 56 R N -0.411 120.153 120.500 0.106 0.000 2.265 56 R HA 0.232 4.572 4.340 0.000 0.000 0.194 56 R C 1.824 178.278 176.300 0.258 0.000 0.931 56 R CA 0.027 56.226 56.100 0.165 0.000 1.032 56 R CB 0.304 30.684 30.300 0.134 0.000 0.980 56 R HN 0.271 nan 8.270 nan 0.000 0.497 57 I N 0.627 121.306 120.570 0.182 0.000 3.111 57 I HA -0.118 4.052 4.170 0.000 0.000 0.272 57 I C 2.288 178.540 176.117 0.226 0.000 1.268 57 I CA 0.331 61.753 61.300 0.203 0.000 1.467 57 I CB -0.222 37.842 38.000 0.106 0.000 1.087 57 I HN 0.079 nan 8.210 nan 0.000 0.467 58 A N 1.063 123.988 122.820 0.175 0.000 1.829 58 A HA -0.327 3.993 4.320 0.000 0.000 0.216 58 A C 2.174 179.828 177.584 0.116 0.000 1.207 58 A CA 2.138 54.246 52.037 0.119 0.000 0.622 58 A CB -1.237 17.814 19.000 0.085 0.000 0.846 58 A HN 0.487 nan 8.150 nan 0.000 0.447 59 H N -2.084 116.978 119.070 -0.014 0.000 2.437 59 H HA -0.261 4.295 4.556 0.000 0.000 0.296 59 H C 1.777 176.964 175.328 -0.236 0.000 1.121 59 H CA 2.495 58.437 56.048 -0.177 0.000 1.255 59 H CB -0.164 29.407 29.762 -0.319 0.000 1.366 59 H HN 0.703 nan 8.280 nan 0.000 0.512 60 W N -0.266 121.138 121.300 0.174 0.000 2.474 60 W HA -0.088 4.572 4.660 0.000 0.000 0.319 60 W C 2.791 179.338 176.519 0.048 0.000 1.165 60 W CA 1.420 58.840 57.345 0.124 0.000 1.356 60 W CB -0.896 28.627 29.460 0.105 0.000 1.172 60 W HN 0.113 nan 8.180 nan 0.000 0.478 61 V N -0.147 119.939 119.914 0.286 0.000 2.278 61 V HA -0.254 3.866 4.120 0.000 0.000 0.251 61 V C 2.059 178.202 176.094 0.081 0.000 1.062 61 V CA 2.309 64.701 62.300 0.152 0.000 1.038 61 V CB -2.058 29.828 31.823 0.105 0.000 0.646 61 V HN 0.308 nan 8.190 nan 0.000 0.447 62 G N -0.505 108.317 108.800 0.036 0.000 2.469 62 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 62 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 62 G C 1.240 176.108 174.900 -0.054 0.000 1.136 62 G CA 0.938 46.020 45.100 -0.029 0.000 0.759 62 G HN 0.604 nan 8.290 nan 0.000 0.562 63 Q N 0.441 120.200 119.800 -0.068 0.000 2.903 63 Q HA 0.418 4.759 4.340 0.000 0.000 0.295 63 Q C 1.512 177.533 176.000 0.035 0.000 1.157 63 Q CA 0.673 56.436 55.803 -0.068 0.000 0.930 63 Q CB -0.385 28.265 28.738 -0.146 0.000 1.571 63 Q HN 0.478 nan 8.270 nan 0.000 0.440 64 G N 0.141 108.959 108.800 0.030 0.000 2.550 64 G HA2 -0.400 3.560 3.960 0.000 0.000 0.233 64 G HA3 -0.400 3.560 3.960 0.000 0.000 0.233 64 G C 0.506 175.449 174.900 0.073 0.000 1.170 64 G CA -0.066 45.062 45.100 0.047 0.000 0.693 64 G HN 0.953 nan 8.290 nan 0.000 0.512 65 A N 1.616 124.509 122.820 0.122 0.000 2.261 65 A HA 0.329 4.649 4.320 0.000 0.000 0.316 65 A C 1.070 178.702 177.584 0.080 0.000 0.935 65 A CA 1.984 54.100 52.037 0.133 0.000 1.322 65 A CB -0.770 18.351 19.000 0.201 0.000 0.711 65 A HN 1.354 nan 8.150 nan 0.000 0.346 66 T N 1.639 116.229 114.554 0.060 0.000 2.855 66 T HA 0.342 4.692 4.350 0.000 0.000 0.322 66 T C 0.194 174.912 174.700 0.030 0.000 1.088 66 T CA 0.792 62.915 62.100 0.038 0.000 1.104 66 T CB 0.286 69.172 68.868 0.030 0.000 0.996 66 T HN 0.624 nan 8.240 nan 0.000 0.549 67 I N 0.865 121.445 120.570 0.017 0.000 2.769 67 I HA 0.446 4.616 4.170 0.000 0.000 0.298 67 I C -0.090 176.023 176.117 -0.007 0.000 1.128 67 I CA -0.407 60.897 61.300 0.006 0.000 1.031 67 I CB 2.213 40.218 38.000 0.007 0.000 1.235 67 I HN 0.623 nan 8.210 nan 0.000 0.423 68 S N 2.971 118.659 115.700 -0.019 0.000 2.652 68 S HA 0.297 4.767 4.470 0.000 0.000 0.270 68 S C 0.372 174.947 174.600 -0.042 0.000 1.243 68 S CA -0.179 58.002 58.200 -0.031 0.000 0.999 68 S CB 0.661 63.835 63.200 -0.043 0.000 0.973 68 S HN 0.614 nan 8.310 nan 0.000 0.544 69 D N 0.679 121.051 120.400 -0.047 0.000 2.355 69 D HA 0.111 4.751 4.640 0.000 0.000 0.218 69 D C 1.594 177.852 176.300 -0.071 0.000 1.004 69 D CA 0.432 54.403 54.000 -0.049 0.000 0.880 69 D CB 0.057 40.833 40.800 -0.040 0.000 0.911 69 D HN 0.591 nan 8.370 nan 0.000 0.528 70 R N -0.185 120.253 120.500 -0.103 0.000 2.287 70 R HA 0.131 4.471 4.340 0.000 0.000 0.197 70 R C 1.470 177.671 176.300 -0.165 0.000 0.900 70 R CA 0.192 56.202 56.100 -0.150 0.000 1.052 70 R CB 0.083 30.248 30.300 -0.225 0.000 1.117 70 R HN -0.056 nan 8.270 nan 0.000 0.568 71 V N 0.689 120.519 119.914 -0.139 0.000 3.461 71 V HA 0.198 4.318 4.120 0.000 0.000 0.267 71 V C 1.492 177.546 176.094 -0.067 0.000 1.186 71 V CA 1.340 63.570 62.300 -0.116 0.000 1.154 71 V CB 0.305 32.073 31.823 -0.093 0.000 0.802 71 V HN 0.473 nan 8.190 nan 0.000 0.474 72 A N -0.415 122.370 122.820 -0.057 0.000 2.021 72 A HA 0.300 4.621 4.320 0.000 0.000 0.216 72 A C 2.303 179.868 177.584 -0.032 0.000 1.163 72 A CA 1.254 53.270 52.037 -0.035 0.000 0.676 72 A CB -0.409 18.574 19.000 -0.029 0.000 0.818 72 A HN 0.698 nan 8.150 nan 0.000 0.453 73 A N 0.210 123.004 122.820 -0.044 0.000 1.929 73 A HA 0.088 4.408 4.320 0.000 0.000 0.216 73 A C 1.814 179.392 177.584 -0.011 0.000 1.176 73 A CA 1.156 53.175 52.037 -0.030 0.000 0.628 73 A CB -0.540 18.435 19.000 -0.041 0.000 0.816 73 A HN 0.474 nan 8.150 nan 0.000 0.444 74 L N -0.511 120.705 121.223 -0.011 0.000 2.610 74 L HA 0.094 4.434 4.340 0.000 0.000 0.232 74 L C 1.581 178.456 176.870 0.008 0.000 1.149 74 L CA 0.126 54.986 54.840 0.033 0.000 0.872 74 L CB -0.521 41.582 42.059 0.072 0.000 0.992 74 L HN 0.382 nan 8.230 nan 0.000 0.447 75 I N -1.441 119.125 120.570 -0.006 0.000 2.962 75 I HA 0.003 4.173 4.170 0.000 0.000 0.246 75 I C 2.200 178.313 176.117 -0.008 0.000 1.091 75 I CA 0.050 61.345 61.300 -0.008 0.000 1.469 75 I CB -0.271 37.724 38.000 -0.007 0.000 1.324 75 I HN -0.010 nan 8.210 nan 0.000 0.461 76 K N 1.696 122.092 120.400 -0.008 0.000 2.001 76 K HA -0.206 4.114 4.320 0.000 0.000 0.214 76 K C 1.797 178.392 176.600 -0.009 0.000 1.050 76 K CA 1.679 57.961 56.287 -0.008 0.000 0.934 76 K CB -0.667 31.829 32.500 -0.008 0.000 0.718 76 K HN 0.382 nan 8.250 nan 0.000 0.443 77 E N 0.479 120.674 120.200 -0.008 0.000 2.063 77 E HA -0.205 4.145 4.350 0.000 0.000 0.221 77 E C 0.748 177.339 176.600 -0.015 0.000 1.052 77 E CA 1.142 57.537 56.400 -0.009 0.000 0.891 77 E CB -0.472 29.226 29.700 -0.004 0.000 0.792 77 E HN 0.028 nan 8.360 nan 0.000 0.482 78 V N 3.220 123.122 119.914 -0.020 0.000 2.420 78 V HA -0.076 4.044 4.120 0.000 0.000 0.274 78 V C -0.561 175.522 176.094 -0.019 0.000 1.003 78 V CA -0.075 62.210 62.300 -0.026 0.000 1.092 78 V CB -0.718 31.082 31.823 -0.039 0.000 1.002 78 V HN 0.265 nan 8.190 nan 0.000 0.473 79 N N 5.602 124.292 118.700 -0.017 0.000 1.676 79 N HA -0.169 4.572 4.740 0.000 0.000 0.320 79 N C 0.967 176.472 175.510 -0.010 0.000 1.302 79 N CA 0.773 53.816 53.050 -0.012 0.000 0.862 79 N CB -0.045 38.436 38.487 -0.011 0.000 1.159 79 N HN 0.736 nan 8.380 nan 0.000 0.496 80 K N 1.427 121.823 120.400 -0.007 0.000 2.569 80 K HA 0.071 4.391 4.320 0.000 0.000 0.193 80 K C 0.888 177.487 176.600 -0.002 0.000 1.026 80 K CA 0.417 56.701 56.287 -0.005 0.000 1.093 80 K CB 0.147 32.645 32.500 -0.004 0.000 0.849 80 K HN 0.564 nan 8.250 nan 0.000 0.509 81 A N -0.058 122.760 122.820 -0.002 0.000 1.999 81 A HA 0.493 4.813 4.320 0.000 0.000 0.200 81 A C 0.526 178.110 177.584 0.000 0.000 1.363 81 A CA 0.536 52.573 52.037 -0.000 0.000 0.844 81 A CB 0.444 19.443 19.000 -0.001 0.000 0.954 81 A HN 0.279 nan 8.150 nan 0.000 0.481 82 A N 0.000 122.819 122.820 -0.001 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 82 A CB 0.000 19.000 19.000 0.000 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486