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 2vpf_1_C DATA FIRST_RESID 14 DATA SEQUENCE VVKFMDVYQR SYcHPIETLV DIFQEYPDEI EYIFKPSCVP LMRcGGCcND DATA SEQUENCE EGLEcVPTEE SNITMQIMRI KPHQGQHIGE MSFLQHNKcE cRP 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.112 176.094 0.031 0.000 1.182 14 V CA 0.000 62.316 62.300 0.026 0.000 1.235 14 V CB 0.000 31.840 31.823 0.028 0.000 1.184 15 V N 4.715 124.649 119.914 0.034 0.000 2.529 15 V HA 0.230 4.350 4.120 0.000 0.000 0.292 15 V C 0.631 176.756 176.094 0.052 0.000 1.028 15 V CA -0.219 62.102 62.300 0.035 0.000 1.074 15 V CB 0.777 32.619 31.823 0.031 0.000 0.958 15 V HN 0.752 nan 8.190 nan 0.000 0.481 16 K N 3.371 123.801 120.400 0.050 0.000 2.202 16 K HA 0.179 4.499 4.320 0.000 0.000 0.264 16 K C 0.637 177.299 176.600 0.102 0.000 1.010 16 K CA -0.550 55.785 56.287 0.079 0.000 0.940 16 K CB 0.269 32.806 32.500 0.063 0.000 0.983 16 K HN 0.538 nan 8.250 nan 0.000 0.475 17 F N 2.325 122.284 119.950 0.015 0.000 2.069 17 F HA -0.245 4.282 4.527 0.000 0.000 0.298 17 F C 1.576 177.406 175.800 0.049 0.000 1.113 17 F CA 1.792 59.801 58.000 0.016 0.000 1.214 17 F CB 0.000 38.985 39.000 -0.026 0.000 0.978 17 F HN 0.340 nan 8.300 nan 0.000 0.474 18 M N -0.046 119.507 119.600 -0.080 0.000 2.374 18 M HA -0.141 4.340 4.480 0.000 0.000 0.264 18 M C 1.695 177.931 176.300 -0.105 0.000 1.067 18 M CA 1.371 56.580 55.300 -0.151 0.000 1.103 18 M CB -1.360 31.255 32.600 0.026 0.000 1.402 18 M HN 0.252 nan 8.290 nan 0.000 0.444 19 D N 0.420 120.781 120.400 -0.065 0.000 2.120 19 D HA -0.082 4.559 4.640 0.000 0.000 0.202 19 D C 1.919 178.180 176.300 -0.065 0.000 0.972 19 D CA 1.035 55.005 54.000 -0.050 0.000 0.837 19 D CB 0.253 41.042 40.800 -0.018 0.000 0.989 19 D HN 0.166 nan 8.370 nan 0.000 0.469 20 V N 0.244 120.119 119.914 -0.065 0.000 2.343 20 V HA -0.228 3.892 4.120 0.000 0.000 0.247 20 V C 2.330 178.387 176.094 -0.060 0.000 1.051 20 V CA 1.646 63.919 62.300 -0.045 0.000 1.036 20 V CB -1.243 30.574 31.823 -0.009 0.000 0.654 20 V HN 0.227 nan 8.190 nan 0.000 0.451 21 Y N 1.032 121.137 120.300 -0.326 0.000 2.224 21 Y HA -0.234 4.316 4.550 0.000 0.000 0.289 21 Y C 2.768 178.560 175.900 -0.180 0.000 1.146 21 Y CA 2.157 60.055 58.100 -0.336 0.000 1.182 21 Y CB -0.286 37.745 38.460 -0.714 0.000 0.983 21 Y HN 0.281 nan 8.280 nan 0.000 0.524 22 Q N -0.147 119.541 119.800 -0.188 0.000 2.046 22 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 22 Q C 2.243 178.136 176.000 -0.179 0.000 0.975 22 Q CA 1.663 57.342 55.803 -0.207 0.000 0.836 22 Q CB -0.073 28.588 28.738 -0.129 0.000 0.896 22 Q HN 0.442 nan 8.270 nan 0.000 0.428 23 R N -0.251 120.167 120.500 -0.137 0.000 2.236 23 R HA -0.017 4.323 4.340 0.000 0.000 0.208 23 R C 2.269 178.514 176.300 -0.090 0.000 1.036 23 R CA 1.135 57.147 56.100 -0.147 0.000 1.001 23 R CB 0.110 30.362 30.300 -0.080 0.000 0.896 23 R HN 0.265 nan 8.270 nan 0.000 0.464 24 S N -0.871 114.811 115.700 -0.029 0.000 2.524 24 S HA -0.025 4.445 4.470 0.000 0.000 0.216 24 S C 0.498 175.141 174.600 0.071 0.000 0.987 24 S CA -0.425 57.802 58.200 0.045 0.000 0.909 24 S CB -0.181 63.040 63.200 0.035 0.000 0.781 24 S HN 0.239 nan 8.310 nan 0.000 0.521 25 Y N 2.454 122.685 120.300 -0.115 0.000 2.497 25 Y HA 0.227 4.777 4.550 0.000 0.000 0.334 25 Y C 0.926 176.872 175.900 0.076 0.000 1.199 25 Y CA -1.120 56.922 58.100 -0.098 0.000 1.425 25 Y CB 0.203 38.527 38.460 -0.227 0.000 1.291 25 Y HN 0.359 nan 8.280 nan 0.000 0.562 26 c N 9.413 127.659 118.600 -0.589 0.000 1.461 26 c HA -0.009 4.561 4.570 0.000 0.000 0.458 26 c C -0.248 173.876 174.090 0.058 0.000 1.473 26 c CA 1.099 57.224 56.329 -0.340 0.000 1.643 26 c CB -2.569 39.581 42.510 -0.600 0.000 3.017 26 c HN 1.005 nan 8.230 nan 0.000 0.581 27 H N 3.138 122.156 119.070 -0.085 0.000 2.935 27 H HA 0.448 5.004 4.556 0.000 0.000 0.297 27 H C -3.489 171.836 175.328 -0.006 0.000 1.423 27 H CA -1.836 54.202 56.048 -0.017 0.000 1.161 27 H CB 0.461 30.230 29.762 0.013 0.000 1.841 27 H HN 0.274 nan 8.280 nan 0.000 0.506 28 P HA 0.281 nan 4.420 nan 0.000 0.276 28 P C -0.475 176.684 177.300 -0.234 0.000 1.243 28 P CA -0.136 62.896 63.100 -0.113 0.000 0.768 28 P CB 0.491 32.198 31.700 0.013 0.000 0.856 29 I N 1.269 121.686 120.570 -0.254 0.000 2.785 29 I HA 0.319 4.489 4.170 0.000 0.000 0.302 29 I C -0.201 175.846 176.117 -0.116 0.000 1.069 29 I CA -1.604 59.575 61.300 -0.202 0.000 1.045 29 I CB 1.946 39.779 38.000 -0.278 0.000 1.236 29 I HN 0.241 nan 8.210 nan 0.000 0.429 30 E N 3.994 124.149 120.200 -0.075 0.000 2.351 30 E HA 0.274 4.624 4.350 0.000 0.000 0.266 30 E C -1.225 175.328 176.600 -0.079 0.000 1.031 30 E CA 0.182 56.541 56.400 -0.070 0.000 0.911 30 E CB 0.410 30.080 29.700 -0.049 0.000 0.986 30 E HN 0.668 nan 8.360 nan 0.000 0.446 31 T N 5.429 119.926 114.554 -0.095 0.000 2.886 31 T HA 0.295 4.645 4.350 0.000 0.000 0.292 31 T C -0.742 173.898 174.700 -0.101 0.000 1.012 31 T CA -0.791 61.252 62.100 -0.094 0.000 0.982 31 T CB 0.843 69.645 68.868 -0.109 0.000 1.018 31 T HN 0.337 nan 8.240 nan 0.000 0.451 32 L N 3.734 124.906 121.223 -0.085 0.000 2.260 32 L HA 0.514 4.854 4.340 0.000 0.000 0.289 32 L C -0.279 176.537 176.870 -0.090 0.000 1.057 32 L CA -0.357 54.429 54.840 -0.090 0.000 0.811 32 L CB 0.887 42.906 42.059 -0.067 0.000 1.184 32 L HN 0.440 nan 8.230 nan 0.000 0.429 33 V N 2.785 122.627 119.914 -0.120 0.000 2.513 33 V HA 0.218 4.338 4.120 0.000 0.000 0.299 33 V C 0.013 176.054 176.094 -0.088 0.000 1.035 33 V CA -0.999 61.239 62.300 -0.103 0.000 0.889 33 V CB 2.393 34.139 31.823 -0.127 0.000 0.988 33 V HN 0.683 nan 8.190 nan 0.000 0.440 34 D N 2.556 122.938 120.400 -0.031 0.000 2.425 34 D HA 0.179 4.819 4.640 0.000 0.000 0.247 34 D C 1.037 177.358 176.300 0.035 0.000 1.147 34 D CA 0.151 54.162 54.000 0.018 0.000 0.879 34 D CB 0.883 41.722 40.800 0.064 0.000 1.179 34 D HN 0.445 nan 8.370 nan 0.000 0.456 35 I N 3.015 123.605 120.570 0.033 0.000 2.202 35 I HA -0.153 4.017 4.170 0.000 0.000 0.242 35 I C 1.864 178.028 176.117 0.079 0.000 1.091 35 I CA 0.482 61.786 61.300 0.007 0.000 1.368 35 I CB -0.290 37.524 38.000 -0.309 0.000 1.058 35 I HN 0.531 nan 8.210 nan 0.000 0.410 36 F N 1.808 121.795 119.950 0.062 0.000 2.250 36 F HA -0.256 4.271 4.527 0.000 0.000 0.301 36 F C 2.582 178.474 175.800 0.154 0.000 1.077 36 F CA 1.695 59.826 58.000 0.219 0.000 1.348 36 F CB -0.526 38.662 39.000 0.313 0.000 1.040 36 F HN 0.109 nan 8.300 nan 0.000 0.509 37 Q N 0.165 119.958 119.800 -0.011 0.000 2.124 37 Q HA -0.187 4.154 4.340 0.000 0.000 0.202 37 Q C 1.620 177.554 176.000 -0.110 0.000 0.977 37 Q CA 1.648 57.372 55.803 -0.132 0.000 0.850 37 Q CB -0.201 28.510 28.738 -0.046 0.000 0.901 37 Q HN 0.392 nan 8.270 nan 0.000 0.429 38 E N -0.598 119.599 120.200 -0.006 0.000 2.427 38 E HA -0.067 4.283 4.350 0.000 0.000 0.196 38 E C -0.234 176.263 176.600 -0.171 0.000 1.028 38 E CA 0.508 56.886 56.400 -0.037 0.000 0.864 38 E CB 0.294 30.066 29.700 0.119 0.000 0.813 38 E HN 0.398 nan 8.360 nan 0.000 0.514 39 Y N 0.248 120.511 120.300 -0.062 0.000 2.477 39 Y HA 0.180 4.730 4.550 0.000 0.000 0.340 39 Y C -1.679 174.231 175.900 0.017 0.000 0.987 39 Y CA -1.684 56.416 58.100 -0.002 0.000 1.127 39 Y CB 1.339 39.822 38.460 0.039 0.000 1.139 39 Y HN -0.037 nan 8.280 nan 0.000 0.637 40 P HA -0.168 nan 4.420 nan 0.000 0.221 40 P C 0.344 177.695 177.300 0.085 0.000 1.145 40 P CA 1.570 64.524 63.100 -0.243 0.000 0.795 40 P CB 0.476 32.030 31.700 -0.243 0.000 0.775 41 D N 0.257 120.756 120.400 0.166 0.000 2.317 41 D HA -0.055 4.585 4.640 0.000 0.000 0.211 41 D C 0.602 177.053 176.300 0.252 0.000 0.966 41 D CA 0.601 54.712 54.000 0.184 0.000 0.876 41 D CB -0.081 40.803 40.800 0.140 0.000 0.927 41 D HN 0.324 nan 8.370 nan 0.000 0.519 42 E N 1.754 122.199 120.200 0.409 0.000 2.325 42 E HA 0.079 4.429 4.350 0.000 0.000 0.295 42 E C 1.649 178.422 176.600 0.289 0.000 1.461 42 E CA -0.161 56.478 56.400 0.398 0.000 1.698 42 E CB 0.067 30.204 29.700 0.729 0.000 1.496 42 E HN 0.527 nan 8.360 nan 0.000 0.474 43 I N -1.186 119.478 120.570 0.157 0.000 3.111 43 I HA -0.097 4.073 4.170 0.000 0.000 0.272 43 I C 1.644 177.621 176.117 -0.234 0.000 1.268 43 I CA 0.778 62.063 61.300 -0.025 0.000 1.467 43 I CB -0.133 37.915 38.000 0.079 0.000 1.087 43 I HN -0.015 nan 8.210 nan 0.000 0.467 44 E N 0.996 120.977 120.200 -0.364 0.000 2.478 44 E HA -0.052 4.298 4.350 0.000 0.000 0.194 44 E C -0.411 175.876 176.600 -0.522 0.000 1.045 44 E CA 0.046 56.168 56.400 -0.463 0.000 0.868 44 E CB -0.269 29.122 29.700 -0.516 0.000 0.885 44 E HN 0.529 nan 8.360 nan 0.000 0.505 45 Y N 0.425 120.549 120.300 -0.294 0.000 2.496 45 Y HA 0.513 5.063 4.550 0.000 0.000 0.331 45 Y C 0.539 176.080 175.900 -0.598 0.000 1.140 45 Y CA -1.555 56.254 58.100 -0.486 0.000 1.166 45 Y CB 1.073 39.087 38.460 -0.744 0.000 1.249 45 Y HN -0.190 nan 8.280 nan 0.000 0.479 46 I N 2.234 122.595 120.570 -0.348 0.000 2.412 46 I HA 0.326 4.496 4.170 0.000 0.000 0.296 46 I C -1.083 174.792 176.117 -0.403 0.000 0.987 46 I CA -0.535 60.575 61.300 -0.317 0.000 1.180 46 I CB 0.924 38.830 38.000 -0.156 0.000 1.340 46 I HN 0.308 nan 8.210 nan 0.000 0.455 47 F N 4.637 124.602 119.950 0.025 0.000 2.450 47 F HA 0.548 5.075 4.527 0.000 0.000 0.332 47 F C 0.191 175.992 175.800 0.002 0.000 1.093 47 F CA -0.680 57.330 58.000 0.017 0.000 1.003 47 F CB 1.407 40.441 39.000 0.057 0.000 1.151 47 F HN 0.257 nan 8.300 nan 0.000 0.474 48 K N 4.822 125.321 120.400 0.164 0.000 2.541 48 K HA 0.419 4.739 4.320 0.000 0.000 0.250 48 K C -2.927 173.714 176.600 0.068 0.000 0.950 48 K CA -2.047 54.291 56.287 0.084 0.000 0.805 48 K CB 2.003 34.521 32.500 0.030 0.000 1.166 48 K HN 0.241 nan 8.250 nan 0.000 0.430 49 P HA -0.013 nan 4.420 nan 0.000 0.272 49 P C 0.211 177.557 177.300 0.077 0.000 1.240 49 P CA -0.139 62.984 63.100 0.039 0.000 0.791 49 P CB 1.032 32.734 31.700 0.002 0.000 0.978 50 S N -0.870 114.875 115.700 0.075 0.000 2.562 50 S HA 0.068 4.538 4.470 0.000 0.000 0.221 50 S C 1.003 175.640 174.600 0.061 0.000 0.975 50 S CA -0.035 58.238 58.200 0.121 0.000 0.918 50 S CB -1.202 62.068 63.200 0.116 0.000 0.772 50 S HN 0.737 nan 8.310 nan 0.000 0.531 51 C N 0.212 119.509 119.300 -0.005 0.000 3.080 51 C HA 0.961 5.421 4.460 0.000 0.000 0.307 51 C C -0.563 174.343 174.990 -0.140 0.000 1.311 51 C CA -0.656 58.322 59.018 -0.066 0.000 1.533 51 C CB 1.213 28.926 27.740 -0.044 0.000 1.970 51 C HN 0.575 nan 8.230 nan 0.000 0.467 52 V N -2.322 117.448 119.914 -0.239 0.000 2.962 52 V HA 0.874 4.994 4.120 0.000 0.000 0.313 52 V C -2.942 173.001 176.094 -0.250 0.000 1.099 52 V CA -1.976 60.142 62.300 -0.303 0.000 0.971 52 V CB 1.807 33.274 31.823 -0.594 0.000 1.028 52 V HN 0.904 nan 8.190 nan 0.000 0.430 53 P HA 0.544 nan 4.420 nan 0.000 0.281 53 P C -1.125 176.081 177.300 -0.157 0.000 1.286 53 P CA -0.024 62.989 63.100 -0.144 0.000 0.772 53 P CB 0.926 32.567 31.700 -0.099 0.000 0.862 54 L N 3.451 124.583 121.223 -0.152 0.000 2.409 54 L HA 0.497 4.837 4.340 0.000 0.000 0.262 54 L C 0.308 177.102 176.870 -0.127 0.000 0.992 54 L CA -1.148 53.607 54.840 -0.142 0.000 0.817 54 L CB 2.179 44.133 42.059 -0.174 0.000 1.350 54 L HN 0.146 nan 8.230 nan 0.000 0.411 55 M N 3.342 122.881 119.600 -0.102 0.000 2.194 55 M HA 0.347 4.828 4.480 0.000 0.000 0.347 55 M C -0.455 175.754 176.300 -0.151 0.000 1.439 55 M CA 0.209 55.455 55.300 -0.090 0.000 1.131 55 M CB 0.118 32.696 32.600 -0.037 0.000 1.733 55 M HN 0.414 nan 8.290 nan 0.000 0.467 56 R N 1.457 121.858 120.500 -0.165 0.000 2.725 56 R HA 0.427 4.767 4.340 0.000 0.000 0.277 56 R C -1.156 175.129 176.300 -0.025 0.000 0.987 56 R CA -0.582 55.378 56.100 -0.233 0.000 0.901 56 R CB 1.729 31.850 30.300 -0.299 0.000 1.207 56 R HN 0.680 nan 8.270 nan 0.000 0.463 57 c N 1.422 120.160 118.600 0.230 0.000 2.634 57 c HA 0.542 5.112 4.570 0.000 0.000 0.418 57 c C 1.204 175.267 174.090 -0.044 0.000 1.373 57 c CA 0.256 56.624 56.329 0.066 0.000 1.756 57 c CB -0.359 42.194 42.510 0.072 0.000 2.589 57 c HN 0.832 nan 8.230 nan 0.000 0.602 58 G N 1.093 109.808 108.800 -0.142 0.000 2.684 58 G HA2 0.803 4.763 3.960 0.000 0.000 0.290 58 G HA3 0.803 4.763 3.960 0.000 0.000 0.290 58 G C -0.535 174.278 174.900 -0.145 0.000 1.425 58 G CA 0.417 45.434 45.100 -0.140 0.000 0.822 58 G HN 1.637 nan 8.290 nan 0.000 0.482 59 G N -1.941 106.804 108.800 -0.090 0.000 2.483 59 G HA2 0.397 4.357 3.960 0.000 0.000 0.521 59 G HA3 0.397 4.357 3.960 0.000 0.000 0.521 59 G C 0.043 174.885 174.900 -0.097 0.000 1.278 59 G CA 0.121 45.187 45.100 -0.056 0.000 0.965 59 G HN 2.234 nan 8.290 nan 0.000 0.504 60 C N -2.136 117.098 119.300 -0.110 0.000 2.562 60 C HA 0.799 5.259 4.460 0.000 0.000 0.332 60 C C 1.504 176.360 174.990 -0.223 0.000 1.201 60 C CA -0.105 58.847 59.018 -0.110 0.000 1.803 60 C CB 0.985 28.712 27.740 -0.022 0.000 2.328 60 C HN 1.158 nan 8.230 nan 0.000 0.500 61 c N 0.666 119.182 118.600 -0.141 0.000 2.865 61 c HA 0.244 4.814 4.570 0.000 0.000 0.280 61 c C 0.977 175.125 174.090 0.096 0.000 1.255 61 c CA 0.105 56.354 56.329 -0.133 0.000 1.705 61 c CB -1.629 40.828 42.510 -0.088 0.000 2.080 61 c HN 1.011 nan 8.230 nan 0.000 0.591 62 N N 1.355 120.114 118.700 0.099 0.000 2.776 62 N HA -0.142 4.598 4.740 0.000 0.000 0.250 62 N C -0.867 174.722 175.510 0.131 0.000 1.112 62 N CA 1.621 54.766 53.050 0.158 0.000 0.733 62 N CB -1.091 37.553 38.487 0.262 0.000 1.097 62 N HN 0.638 nan 8.380 nan 0.000 0.558 63 D N -0.189 120.264 120.400 0.088 0.000 2.764 63 D HA 0.136 4.777 4.640 0.000 0.000 0.227 63 D C 0.469 176.794 176.300 0.042 0.000 1.347 63 D CA -0.292 53.749 54.000 0.069 0.000 0.953 63 D CB 0.971 41.816 40.800 0.074 0.000 1.476 63 D HN -0.157 nan 8.370 nan 0.000 0.585 64 E N 1.712 121.934 120.200 0.036 0.000 2.347 64 E HA -0.023 4.327 4.350 0.000 0.000 0.196 64 E C 1.610 178.220 176.600 0.017 0.000 1.008 64 E CA 0.474 56.889 56.400 0.024 0.000 0.852 64 E CB 0.310 30.024 29.700 0.023 0.000 0.783 64 E HN 0.670 nan 8.360 nan 0.000 0.505 65 G N 0.628 109.440 108.800 0.020 0.000 2.430 65 G HA2 -0.032 3.928 3.960 0.000 0.000 0.216 65 G HA3 -0.032 3.928 3.960 0.000 0.000 0.216 65 G C 1.037 175.943 174.900 0.010 0.000 1.146 65 G CA 0.154 45.263 45.100 0.015 0.000 0.793 65 G HN 0.063 nan 8.290 nan 0.000 0.537 66 L N -0.114 121.115 121.223 0.011 0.000 2.416 66 L HA 0.637 4.978 4.340 0.000 0.000 0.263 66 L C -0.097 176.764 176.870 -0.016 0.000 1.065 66 L CA -0.959 53.881 54.840 0.001 0.000 0.798 66 L CB 1.340 43.406 42.059 0.011 0.000 1.267 66 L HN 0.325 nan 8.230 nan 0.000 0.467 67 E N -0.675 119.506 120.200 -0.031 0.000 2.343 67 E HA 0.268 4.618 4.350 0.000 0.000 0.278 67 E C -1.684 174.876 176.600 -0.067 0.000 0.910 67 E CA -0.878 55.495 56.400 -0.045 0.000 0.757 67 E CB 1.784 31.463 29.700 -0.035 0.000 1.218 67 E HN 0.491 nan 8.360 nan 0.000 0.435 68 c N 3.741 122.288 118.600 -0.088 0.000 2.520 68 c HA 0.477 5.047 4.570 0.000 0.000 0.369 68 c C 0.171 174.212 174.090 -0.082 0.000 1.244 68 c CA -0.022 56.242 56.329 -0.108 0.000 1.677 68 c CB -1.553 40.876 42.510 -0.135 0.000 2.324 68 c HN 0.474 nan 8.230 nan 0.000 0.557 69 V N 4.941 124.802 119.914 -0.088 0.000 2.914 69 V HA 0.769 4.889 4.120 0.000 0.000 0.314 69 V C -2.618 173.376 176.094 -0.167 0.000 1.084 69 V CA -2.384 59.849 62.300 -0.111 0.000 0.963 69 V CB 1.772 33.541 31.823 -0.090 0.000 1.025 69 V HN 0.636 nan 8.190 nan 0.000 0.432 70 P HA 0.260 nan 4.420 nan 0.000 0.276 70 P C 0.458 177.627 177.300 -0.217 0.000 1.230 70 P CA 0.245 63.099 63.100 -0.410 0.000 0.776 70 P CB 1.162 32.308 31.700 -0.923 0.000 0.888 71 T N -1.265 113.206 114.554 -0.137 0.000 2.971 71 T HA 0.194 4.544 4.350 0.000 0.000 0.252 71 T C 0.260 174.924 174.700 -0.061 0.000 1.022 71 T CA 0.083 62.135 62.100 -0.080 0.000 0.980 71 T CB 0.260 69.100 68.868 -0.045 0.000 1.044 71 T HN 0.454 nan 8.240 nan 0.000 0.501 72 E N 0.501 120.664 120.200 -0.061 0.000 2.278 72 E HA 0.384 4.734 4.350 0.000 0.000 0.272 72 E C -1.546 175.051 176.600 -0.007 0.000 0.890 72 E CA -0.467 55.917 56.400 -0.026 0.000 0.770 72 E CB 1.862 31.558 29.700 -0.006 0.000 1.212 72 E HN 0.392 nan 8.360 nan 0.000 0.415 73 E N 1.206 121.413 120.200 0.013 0.000 2.299 73 E HA 0.628 4.978 4.350 0.000 0.000 0.265 73 E C -1.252 175.378 176.600 0.050 0.000 0.911 73 E CA -0.952 55.484 56.400 0.060 0.000 0.789 73 E CB 2.123 31.863 29.700 0.067 0.000 1.246 73 E HN 0.462 nan 8.360 nan 0.000 0.427 74 S N 0.828 116.565 115.700 0.062 0.000 2.543 74 S HA 0.369 4.839 4.470 0.000 0.000 0.274 74 S C -1.117 173.512 174.600 0.049 0.000 1.149 74 S CA -1.080 57.146 58.200 0.044 0.000 0.866 74 S CB 0.834 64.056 63.200 0.036 0.000 1.111 74 S HN 0.471 nan 8.310 nan 0.000 0.457 75 N N 0.598 119.322 118.700 0.040 0.000 2.503 75 N HA 0.640 5.380 4.740 0.000 0.000 0.267 75 N C -0.742 174.803 175.510 0.058 0.000 1.214 75 N CA -0.364 52.715 53.050 0.047 0.000 0.959 75 N CB 0.897 39.401 38.487 0.028 0.000 1.142 75 N HN 0.726 nan 8.380 nan 0.000 0.455 76 I N 0.091 120.716 120.570 0.091 0.000 2.582 76 I HA 0.343 4.513 4.170 0.000 0.000 0.292 76 I C -1.099 175.102 176.117 0.139 0.000 1.066 76 I CA -0.333 61.026 61.300 0.099 0.000 1.053 76 I CB 1.697 39.752 38.000 0.091 0.000 1.241 76 I HN 0.375 nan 8.210 nan 0.000 0.421 77 T N 8.210 122.825 114.554 0.101 0.000 2.797 77 T HA 0.624 4.974 4.350 0.000 0.000 0.279 77 T C -0.446 174.321 174.700 0.110 0.000 0.991 77 T CA -0.444 61.713 62.100 0.094 0.000 0.979 77 T CB 1.142 70.037 68.868 0.045 0.000 0.943 77 T HN 0.461 nan 8.240 nan 0.000 0.444 78 M N 2.222 121.913 119.600 0.151 0.000 2.572 78 M HA 0.372 4.852 4.480 0.000 0.000 0.299 78 M C -0.559 175.793 176.300 0.086 0.000 1.205 78 M CA -0.887 54.486 55.300 0.123 0.000 0.876 78 M CB 2.674 35.370 32.600 0.161 0.000 1.728 78 M HN 0.410 nan 8.290 nan 0.000 0.458 79 Q N 2.546 122.371 119.800 0.042 0.000 2.307 79 Q HA 0.482 4.822 4.340 0.000 0.000 0.259 79 Q C -1.038 174.974 176.000 0.019 0.000 0.998 79 Q CA -0.033 55.778 55.803 0.014 0.000 0.923 79 Q CB 1.059 29.789 28.738 -0.013 0.000 1.196 79 Q HN 0.371 nan 8.270 nan 0.000 0.416 80 I N 2.582 123.167 120.570 0.024 0.000 2.569 80 I HA 0.328 4.498 4.170 0.000 0.000 0.296 80 I C -0.098 176.031 176.117 0.020 0.000 1.028 80 I CA -0.910 60.419 61.300 0.048 0.000 1.082 80 I CB 1.740 39.801 38.000 0.102 0.000 1.264 80 I HN 0.691 nan 8.210 nan 0.000 0.429 81 M N 5.862 125.474 119.600 0.020 0.000 2.185 81 M HA 0.335 4.815 4.480 0.000 0.000 0.357 81 M C -0.518 175.775 176.300 -0.010 0.000 1.260 81 M CA -0.093 55.193 55.300 -0.024 0.000 1.124 81 M CB 0.519 33.099 32.600 -0.033 0.000 1.600 81 M HN 0.471 nan 8.290 nan 0.000 0.467 82 R N 5.473 125.911 120.500 -0.102 0.000 2.338 82 R HA 0.594 4.934 4.340 0.000 0.000 0.317 82 R C -1.284 174.882 176.300 -0.223 0.000 0.968 82 R CA -0.516 55.422 56.100 -0.270 0.000 0.849 82 R CB 1.355 31.317 30.300 -0.562 0.000 1.128 82 R HN 0.712 nan 8.270 nan 0.000 0.448 83 I N 2.440 122.898 120.570 -0.188 0.000 2.378 83 I HA 0.270 4.440 4.170 0.000 0.000 0.291 83 I C -0.025 176.086 176.117 -0.010 0.000 0.992 83 I CA -0.442 60.804 61.300 -0.089 0.000 1.154 83 I CB 1.678 39.622 38.000 -0.092 0.000 1.315 83 I HN 0.305 nan 8.210 nan 0.000 0.448 84 K N 7.872 128.293 120.400 0.036 0.000 2.473 84 K HA 0.429 4.749 4.320 0.000 0.000 0.246 84 K C -2.535 174.044 176.600 -0.035 0.000 1.011 84 K CA -1.797 54.526 56.287 0.059 0.000 0.984 84 K CB 1.092 33.679 32.500 0.144 0.000 1.250 84 K HN 0.165 nan 8.250 nan 0.000 0.454 85 P HA -0.117 nan 4.420 nan 0.000 0.259 85 P C -0.798 176.356 177.300 -0.243 0.000 1.163 85 P CA 0.805 63.743 63.100 -0.270 0.000 0.760 85 P CB 0.298 31.784 31.700 -0.357 0.000 0.762 86 H N 0.419 119.482 119.070 -0.012 0.000 3.642 86 H HA -0.200 4.357 4.556 0.000 0.000 0.185 86 H C 0.937 176.262 175.328 -0.005 0.000 0.992 86 H CA 1.741 57.783 56.048 -0.010 0.000 1.216 86 H CB -1.363 28.390 29.762 -0.014 0.000 1.055 86 H HN 0.562 nan 8.280 nan 0.000 0.351 87 Q N 0.718 120.563 119.800 0.074 0.000 2.644 87 Q HA 0.408 4.748 4.340 0.000 0.000 0.220 87 Q C 0.975 176.997 176.000 0.037 0.000 0.866 87 Q CA 0.859 56.695 55.803 0.054 0.000 0.915 87 Q CB 1.680 30.447 28.738 0.048 0.000 1.191 87 Q HN 0.411 nan 8.270 nan 0.000 0.641 88 G N 0.393 109.210 108.800 0.029 0.000 2.342 88 G HA2 0.316 4.276 3.960 0.000 0.000 0.297 88 G HA3 0.316 4.276 3.960 0.000 0.000 0.297 88 G C -2.231 172.678 174.900 0.016 0.000 1.313 88 G CA -0.364 44.750 45.100 0.024 0.000 0.830 88 G HN 0.159 nan 8.290 nan 0.000 0.506 89 Q N -0.025 119.789 119.800 0.024 0.000 2.377 89 Q HA 0.677 5.017 4.340 0.000 0.000 0.279 89 Q C -2.197 173.851 176.000 0.079 0.000 1.049 89 Q CA -0.848 54.962 55.803 0.013 0.000 0.825 89 Q CB 2.366 31.097 28.738 -0.011 0.000 1.401 89 Q HN 0.983 nan 8.270 nan 0.000 0.404 90 H N 1.206 120.230 119.070 -0.077 0.000 3.112 90 H HA 0.533 5.089 4.556 0.000 0.000 0.347 90 H C -1.429 173.860 175.328 -0.066 0.000 1.188 90 H CA -0.337 55.673 56.048 -0.063 0.000 1.240 90 H CB 1.232 30.956 29.762 -0.063 0.000 1.920 90 H HN 0.700 nan 8.280 nan 0.000 0.535 91 I N 4.244 124.446 120.570 -0.613 0.000 2.312 91 I HA 0.526 4.696 4.170 0.000 0.000 0.291 91 I C 0.737 176.657 176.117 -0.329 0.000 1.031 91 I CA 0.262 61.348 61.300 -0.357 0.000 1.293 91 I CB 0.980 38.815 38.000 -0.276 0.000 1.403 91 I HN 0.661 nan 8.210 nan 0.000 0.484 92 G N 4.626 113.364 108.800 -0.103 0.000 2.680 92 G HA2 0.481 4.441 3.960 0.000 0.000 0.290 92 G HA3 0.481 4.441 3.960 0.000 0.000 0.290 92 G C -1.277 173.615 174.900 -0.014 0.000 1.355 92 G CA -0.589 44.507 45.100 -0.006 0.000 0.903 92 G HN 0.517 nan 8.290 nan 0.000 0.474 93 E N 0.056 120.254 120.200 -0.002 0.000 2.338 93 E HA 0.387 4.738 4.350 0.000 0.000 0.272 93 E C -0.385 176.191 176.600 -0.041 0.000 1.029 93 E CA 0.328 56.724 56.400 -0.006 0.000 0.872 93 E CB 1.295 30.997 29.700 0.003 0.000 1.015 93 E HN 0.231 nan 8.360 nan 0.000 0.417 94 M N 1.646 121.213 119.600 -0.055 0.000 2.327 94 M HA 0.281 4.761 4.480 0.000 0.000 0.298 94 M C -0.871 175.276 176.300 -0.254 0.000 1.065 94 M CA -0.482 54.699 55.300 -0.198 0.000 0.916 94 M CB 2.331 34.754 32.600 -0.295 0.000 1.630 94 M HN 0.335 nan 8.290 nan 0.000 0.442 95 S N 2.129 117.643 115.700 -0.310 0.000 2.549 95 S HA 0.815 5.285 4.470 0.000 0.000 0.297 95 S C -1.194 173.087 174.600 -0.532 0.000 1.115 95 S CA -0.469 57.581 58.200 -0.251 0.000 1.059 95 S CB 0.917 64.069 63.200 -0.080 0.000 1.046 95 S HN 0.425 nan 8.310 nan 0.000 0.506 96 F N 1.120 121.103 119.950 0.055 0.000 2.588 96 F HA 0.537 5.065 4.527 0.000 0.000 0.314 96 F C -0.557 175.234 175.800 -0.015 0.000 1.069 96 F CA -1.060 56.949 58.000 0.016 0.000 0.931 96 F CB 0.938 39.938 39.000 0.001 0.000 1.260 96 F HN 0.236 nan 8.300 nan 0.000 0.465 97 L N 2.602 123.909 121.223 0.140 0.000 2.276 97 L HA 0.399 4.740 4.340 0.000 0.000 0.286 97 L C -0.407 176.484 176.870 0.035 0.000 1.061 97 L CA -0.199 54.685 54.840 0.074 0.000 0.807 97 L CB 0.876 42.965 42.059 0.051 0.000 1.177 97 L HN 0.567 nan 8.230 nan 0.000 0.429 98 Q N 3.404 123.229 119.800 0.042 0.000 2.257 98 Q HA 0.374 4.715 4.340 0.000 0.000 0.262 98 Q C -1.063 175.008 176.000 0.119 0.000 0.997 98 Q CA -0.663 55.141 55.803 0.000 0.000 0.873 98 Q CB 1.786 30.532 28.738 0.014 0.000 1.312 98 Q HN 0.585 nan 8.270 nan 0.000 0.450 99 H N 1.043 120.106 119.070 -0.012 0.000 2.519 99 H HA 0.165 4.721 4.556 0.000 0.000 0.316 99 H C -0.028 175.293 175.328 -0.012 0.000 1.065 99 H CA -0.427 55.610 56.048 -0.017 0.000 1.264 99 H CB 1.055 30.798 29.762 -0.031 0.000 1.413 99 H HN 0.648 nan 8.280 nan 0.000 0.465 100 N N 1.838 120.603 118.700 0.108 0.000 2.388 100 N HA 0.049 4.790 4.740 0.000 0.000 0.176 100 N C -0.521 175.016 175.510 0.045 0.000 1.062 100 N CA 0.556 53.642 53.050 0.060 0.000 0.895 100 N CB 0.692 39.204 38.487 0.042 0.000 1.018 100 N HN 0.420 nan 8.380 nan 0.000 0.456 101 K N -0.340 120.078 120.400 0.030 0.000 2.557 101 K HA 0.467 4.787 4.320 0.000 0.000 0.257 101 K C -1.692 174.900 176.600 -0.013 0.000 0.933 101 K CA -0.596 55.702 56.287 0.017 0.000 0.820 101 K CB 2.250 34.755 32.500 0.008 0.000 1.330 101 K HN -0.072 nan 8.250 nan 0.000 0.432 102 c N 0.972 119.572 118.600 0.001 0.000 2.848 102 c HA 0.634 5.204 4.570 0.000 0.000 0.317 102 c C -0.699 173.385 174.090 -0.010 0.000 1.260 102 c CA -0.695 55.616 56.329 -0.029 0.000 1.656 102 c CB 1.769 44.267 42.510 -0.020 0.000 2.174 102 c HN 0.842 nan 8.230 nan 0.000 0.479 103 E N -0.648 119.533 120.200 -0.032 0.000 2.392 103 E HA 0.358 4.708 4.350 0.000 0.000 0.279 103 E C -1.685 174.895 176.600 -0.032 0.000 0.964 103 E CA -0.455 55.943 56.400 -0.005 0.000 0.777 103 E CB 1.739 31.439 29.700 0.001 0.000 1.249 103 E HN 0.684 nan 8.360 nan 0.000 0.449 104 c N 2.316 120.910 118.600 -0.010 0.000 2.373 104 c HA 0.471 5.041 4.570 0.000 0.000 0.354 104 c C 0.258 174.346 174.090 -0.004 0.000 1.249 104 c CA -0.236 56.074 56.329 -0.032 0.000 1.784 104 c CB -0.869 41.629 42.510 -0.019 0.000 2.408 104 c HN 0.501 nan 8.230 nan 0.000 0.542 105 R N 2.899 123.389 120.500 -0.017 0.000 2.888 105 R HA 0.487 4.827 4.340 0.000 0.000 0.266 105 R C -2.461 173.835 176.300 -0.008 0.000 1.020 105 R CA -1.408 54.687 56.100 -0.009 0.000 0.963 105 R CB 1.371 31.660 30.300 -0.017 0.000 1.197 105 R HN 0.354 nan 8.270 nan 0.000 0.481 106 P HA 0.000 nan 4.420 nan 0.000 0.216 106 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 106 P CB 0.000 31.700 31.700 -0.000 0.000 0.726