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 3i1p_1_X DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.609 174.600 0.016 0.000 0.000 1 S CA 0.000 58.210 58.200 0.017 0.000 0.000 1 S CB 0.000 63.209 63.200 0.015 0.000 0.000 2 R N 0.747 121.256 120.500 0.015 0.000 3.363 2 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 2 R C 0.559 176.864 176.300 0.008 0.000 0.966 2 R CA 1.108 57.214 56.100 0.010 0.000 0.651 2 R CB -2.662 27.646 30.300 0.013 0.000 1.041 2 R HN 1.102 nan 8.270 nan 0.000 0.478 3 V N -2.445 117.476 119.914 0.012 0.000 2.324 3 V HA 0.017 4.137 4.120 -0.000 0.000 0.244 3 V C 2.004 178.104 176.094 0.009 0.000 1.144 3 V CA -0.204 62.104 62.300 0.013 0.000 1.158 3 V CB 0.483 32.318 31.823 0.020 0.000 1.254 3 V HN 0.440 nan 8.190 nan 0.000 0.492 4 C N 3.233 122.534 119.300 0.001 0.000 2.400 4 C HA -0.125 4.335 4.460 -0.000 0.000 0.291 4 C C 2.235 177.223 174.990 -0.003 0.000 1.372 4 C CA 1.613 60.627 59.018 -0.008 0.000 1.800 4 C CB -1.234 26.498 27.740 -0.013 0.000 1.869 4 C HN 1.230 nan 8.230 nan 0.000 0.533 5 Q N -1.743 118.062 119.800 0.007 0.000 2.277 5 Q HA -0.329 4.011 4.340 -0.000 0.000 0.185 5 Q C 1.459 177.458 176.000 -0.002 0.000 2.894 5 Q CA 2.972 58.784 55.803 0.014 0.000 0.247 5 Q CB -1.759 26.992 28.738 0.022 0.000 0.351 5 Q HN 0.556 nan 8.270 nan 0.000 0.392 6 V N -0.186 119.712 119.914 -0.027 0.000 2.237 6 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 6 V C 1.702 177.776 176.094 -0.033 0.000 1.046 6 V CA 3.347 65.618 62.300 -0.049 0.000 1.007 6 V CB -0.396 31.375 31.823 -0.086 0.000 0.638 6 V HN 0.855 nan 8.190 nan 0.000 0.445 7 T N -3.595 110.943 114.554 -0.027 0.000 3.085 7 T HA 0.368 4.718 4.350 -0.000 0.000 0.264 7 T C 1.435 176.127 174.700 -0.013 0.000 1.019 7 T CA 0.760 62.848 62.100 -0.021 0.000 0.910 7 T CB 0.249 69.104 68.868 -0.023 0.000 1.059 7 T HN 1.542 nan 8.240 nan 0.000 0.542 8 G N 2.318 111.113 108.800 -0.008 0.000 2.233 8 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.270 8 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.270 8 G C -0.030 174.869 174.900 -0.002 0.000 1.011 8 G CA 0.400 45.498 45.100 -0.003 0.000 0.762 8 G HN 0.698 nan 8.290 nan 0.000 0.511 9 K N -0.073 120.324 120.400 -0.005 0.000 2.436 9 K HA 0.439 4.759 4.320 -0.000 0.000 0.275 9 K C 0.961 177.564 176.600 0.004 0.000 0.999 9 K CA 0.289 56.575 56.287 -0.002 0.000 0.980 9 K CB 0.557 33.053 32.500 -0.006 0.000 0.919 9 K HN 0.412 nan 8.250 nan 0.000 0.484 10 R N 1.899 122.406 120.500 0.011 0.000 2.912 10 R HA 0.368 4.708 4.340 -0.000 0.000 0.262 10 R C -2.572 173.746 176.300 0.030 0.000 1.057 10 R CA -2.195 53.915 56.100 0.017 0.000 0.981 10 R CB 1.122 31.432 30.300 0.016 0.000 1.201 10 R HN 0.465 nan 8.270 nan 0.000 0.484 11 P HA 0.008 nan 4.420 nan 0.000 0.266 11 P C -0.575 176.760 177.300 0.058 0.000 1.215 11 P CA 0.027 63.156 63.100 0.048 0.000 0.763 11 P CB 0.616 32.336 31.700 0.034 0.000 0.806 12 V N 1.112 121.082 119.914 0.094 0.000 2.540 12 V HA 0.565 4.685 4.120 -0.000 0.000 0.302 12 V C 0.217 176.403 176.094 0.153 0.000 1.035 12 V CA -0.786 61.579 62.300 0.107 0.000 0.873 12 V CB 1.329 33.213 31.823 0.103 0.000 0.992 12 V HN 0.589 nan 8.190 nan 0.000 0.428 13 T N 2.669 117.284 114.554 0.102 0.000 2.779 13 T HA 0.723 5.073 4.350 -0.000 0.000 0.296 13 T C 0.520 175.304 174.700 0.141 0.000 0.938 13 T CA 0.367 62.515 62.100 0.079 0.000 1.119 13 T CB 0.714 69.603 68.868 0.035 0.000 0.891 13 T HN 1.482 nan 8.240 nan 0.000 0.526 14 G N 2.474 111.361 108.800 0.144 0.000 3.262 14 G HA2 0.574 4.534 3.960 -0.000 0.000 0.229 14 G HA3 0.574 4.534 3.960 -0.000 0.000 0.229 14 G C -0.950 173.980 174.900 0.049 0.000 1.280 14 G CA -0.982 44.272 45.100 0.257 0.000 0.951 14 G HN 0.717 nan 8.290 nan 0.000 0.589 15 N N 0.032 118.784 118.700 0.087 0.000 2.272 15 N HA 0.241 4.981 4.740 -0.000 0.000 0.305 15 N C 0.390 175.874 175.510 -0.044 0.000 1.103 15 N CA -0.744 52.306 53.050 0.000 0.000 0.791 15 N CB 2.407 40.914 38.487 0.034 0.000 1.356 15 N HN 0.365 nan 8.380 nan 0.000 0.486 16 N N 1.194 119.850 118.700 -0.073 0.000 2.092 16 N HA -0.016 4.724 4.740 -0.000 0.000 0.189 16 N C -0.395 175.089 175.510 -0.044 0.000 1.040 16 N CA 0.984 53.987 53.050 -0.077 0.000 0.845 16 N CB 0.090 38.533 38.487 -0.074 0.000 1.017 16 N HN 0.436 nan 8.380 nan 0.000 0.426 17 R N 1.355 121.834 120.500 -0.035 0.000 2.555 17 R HA -0.102 4.238 4.340 -0.000 0.000 0.307 17 R C 0.058 176.306 176.300 -0.087 0.000 1.019 17 R CA 0.166 56.242 56.100 -0.039 0.000 0.859 17 R CB -2.014 28.275 30.300 -0.018 0.000 2.370 17 R HN 0.415 nan 8.270 nan 0.000 0.504 18 S N 1.362 117.012 115.700 -0.083 0.000 2.625 18 S HA 0.378 4.848 4.470 -0.000 0.000 0.262 18 S C 0.569 175.056 174.600 -0.188 0.000 1.223 18 S CA -0.575 57.541 58.200 -0.140 0.000 0.993 18 S CB 0.631 63.823 63.200 -0.013 0.000 1.051 18 S HN 0.593 nan 8.310 nan 0.000 0.562 19 H N -0.643 118.431 119.070 0.007 0.000 2.660 19 H HA 0.536 5.092 4.556 -0.000 0.000 0.374 19 H C 1.483 176.814 175.328 0.005 0.000 1.291 19 H CA 0.286 56.338 56.048 0.007 0.000 1.437 19 H CB -0.188 29.578 29.762 0.006 0.000 1.509 19 H HN 0.986 nan 8.280 nan 0.000 0.614 20 A N -0.044 122.855 122.820 0.131 0.000 4.414 20 A HA -0.318 4.002 4.320 -0.000 0.000 0.259 20 A C 1.324 178.932 177.584 0.041 0.000 0.774 20 A CA 1.521 53.599 52.037 0.070 0.000 1.184 20 A CB -1.965 17.074 19.000 0.064 0.000 1.070 20 A HN 0.807 nan 8.150 nan 0.000 0.747 21 L N -2.998 118.243 121.223 0.030 0.000 4.696 21 L HA -0.187 4.153 4.340 -0.000 0.000 0.398 21 L C -0.071 176.802 176.870 0.005 0.000 0.971 21 L CA 0.267 55.112 54.840 0.008 0.000 1.427 21 L CB -2.035 40.031 42.059 0.012 0.000 1.965 21 L HN 0.754 nan 8.230 nan 0.000 0.593 22 N N 2.016 120.721 118.700 0.009 0.000 2.417 22 N HA 0.324 5.064 4.740 -0.000 0.000 0.272 22 N C 0.481 175.989 175.510 -0.004 0.000 1.304 22 N CA 0.988 54.041 53.050 0.005 0.000 0.906 22 N CB 0.806 39.298 38.487 0.009 0.000 1.135 22 N HN 0.368 nan 8.380 nan 0.000 0.483 23 A N 2.615 125.433 122.820 -0.003 0.000 2.269 23 A HA 0.457 4.777 4.320 -0.000 0.000 0.302 23 A C 0.330 177.908 177.584 -0.010 0.000 1.266 23 A CA -0.557 51.476 52.037 -0.007 0.000 0.894 23 A CB 0.063 19.063 19.000 0.000 0.000 1.147 23 A HN 0.592 nan 8.150 nan 0.000 0.537 24 T N 1.041 115.583 114.554 -0.020 0.000 2.985 24 T HA 0.395 4.745 4.350 -0.000 0.000 0.315 24 T C -0.621 174.054 174.700 -0.041 0.000 1.001 24 T CA -1.123 60.962 62.100 -0.025 0.000 1.016 24 T CB 0.696 69.549 68.868 -0.024 0.000 0.993 24 T HN 0.506 nan 8.240 nan 0.000 0.454 25 K N 2.821 123.199 120.400 -0.036 0.000 2.502 25 K HA -0.158 4.162 4.320 -0.000 0.000 0.268 25 K C 1.224 177.769 176.600 -0.092 0.000 1.025 25 K CA 0.481 56.737 56.287 -0.051 0.000 1.139 25 K CB 0.489 32.968 32.500 -0.034 0.000 0.810 25 K HN 0.991 nan 8.250 nan 0.000 0.483 26 R N 2.151 122.554 120.500 -0.161 0.000 2.221 26 R HA 0.106 4.446 4.340 -0.000 0.000 0.195 26 R C -0.038 176.082 176.300 -0.300 0.000 0.956 26 R CA -0.034 55.920 56.100 -0.243 0.000 1.064 26 R CB 0.377 30.475 30.300 -0.337 0.000 1.049 26 R HN 0.595 nan 8.270 nan 0.000 0.534 27 R N 0.546 120.846 120.500 -0.334 0.000 1.507 27 R HA -0.146 4.194 4.340 -0.000 0.000 0.404 27 R C -1.620 174.484 176.300 -0.325 0.000 1.291 27 R CA 0.138 56.103 56.100 -0.225 0.000 1.082 27 R CB -0.855 29.386 30.300 -0.098 0.000 3.235 27 R HN 0.235 nan 8.270 nan 0.000 0.491 28 F N 5.691 125.641 119.950 0.000 0.000 2.380 28 F HA 0.708 5.235 4.527 -0.000 0.000 0.321 28 F C 0.786 176.588 175.800 0.003 0.000 1.103 28 F CA -0.358 57.643 58.000 0.002 0.000 1.067 28 F CB 0.801 39.801 39.000 0.000 0.000 1.265 28 F HN 0.454 nan 8.300 nan 0.000 0.517 29 L N -0.942 120.398 121.223 0.194 0.000 2.892 29 L HA 0.786 5.126 4.340 -0.000 0.000 0.269 29 L C -3.137 173.782 176.870 0.082 0.000 1.058 29 L CA -1.796 53.108 54.840 0.107 0.000 0.923 29 L CB 0.187 42.285 42.059 0.065 0.000 1.518 29 L HN 0.307 nan 8.230 nan 0.000 0.402 30 P HA 0.444 nan 4.420 nan 0.000 0.292 30 P C -1.744 175.562 177.300 0.009 0.000 1.300 30 P CA -0.546 62.569 63.100 0.025 0.000 0.900 30 P CB 1.306 33.010 31.700 0.007 0.000 1.139 31 N N 2.475 121.173 118.700 -0.004 0.000 2.415 31 N HA 0.273 5.013 4.740 -0.000 0.000 0.246 31 N C -0.581 174.763 175.510 -0.277 0.000 1.078 31 N CA -0.739 52.290 53.050 -0.035 0.000 0.942 31 N CB 0.386 38.937 38.487 0.107 0.000 1.140 31 N HN 0.169 nan 8.380 nan 0.000 0.501 32 L N 3.629 124.705 121.223 -0.246 0.000 2.333 32 L HA 0.301 4.641 4.340 -0.000 0.000 0.280 32 L C 0.406 177.128 176.870 -0.247 0.000 1.004 32 L CA -0.515 54.150 54.840 -0.291 0.000 0.820 32 L CB 0.704 42.709 42.059 -0.090 0.000 1.247 32 L HN 0.840 nan 8.230 nan 0.000 0.416 33 H N 0.199 119.303 119.070 0.057 0.000 3.377 33 H HA 0.292 4.848 4.556 -0.000 0.000 0.243 33 H C -0.094 175.274 175.328 0.066 0.000 1.264 33 H CA -0.347 55.732 56.048 0.052 0.000 1.021 33 H CB 0.554 30.340 29.762 0.040 0.000 2.781 33 H HN 0.520 nan 8.280 nan 0.000 0.643 34 S N 0.885 116.670 115.700 0.141 0.000 3.760 34 S HA -0.215 4.255 4.470 -0.000 0.000 0.734 34 S C -0.490 174.254 174.600 0.239 0.000 1.581 34 S CA 0.825 59.124 58.200 0.164 0.000 1.575 34 S CB -0.461 62.809 63.200 0.117 0.000 0.391 34 S HN 1.022 nan 8.310 nan 0.000 0.901 35 H N 0.078 119.193 119.070 0.075 0.000 3.091 35 H HA 0.298 4.854 4.556 -0.000 0.000 0.298 35 H C -0.947 174.359 175.328 -0.037 0.000 1.313 35 H CA -0.478 55.551 56.048 -0.033 0.000 1.638 35 H CB 0.461 30.171 29.762 -0.086 0.000 2.329 35 H HN 0.603 nan 8.280 nan 0.000 0.409 36 R N 4.518 124.871 120.500 -0.244 0.000 2.298 36 R HA 0.282 4.622 4.340 -0.000 0.000 0.310 36 R C -0.866 175.460 176.300 0.042 0.000 1.068 36 R CA -0.228 55.859 56.100 -0.022 0.000 0.957 36 R CB 0.661 30.848 30.300 -0.189 0.000 1.003 36 R HN 0.179 nan 8.270 nan 0.000 0.454 37 F N 1.800 121.968 119.950 0.363 0.000 2.458 37 F HA 0.297 4.824 4.527 -0.000 0.000 0.330 37 F C 0.309 176.457 175.800 0.579 0.000 1.082 37 F CA -0.634 57.614 58.000 0.414 0.000 0.995 37 F CB 1.304 40.442 39.000 0.230 0.000 1.170 37 F HN 0.431 nan 8.300 nan 0.000 0.478 38 W N 4.391 125.962 121.300 0.452 0.000 2.351 38 W HA 0.450 5.110 4.660 -0.000 0.000 0.311 38 W C -0.024 176.552 176.519 0.096 0.000 1.168 38 W CA -0.800 56.635 57.345 0.149 0.000 1.200 38 W CB 1.695 31.213 29.460 0.097 0.000 1.221 38 W HN 0.480 nan 8.180 nan 0.000 0.519 39 V N 1.286 120.766 119.914 -0.725 0.000 3.455 39 V HA 0.115 4.235 4.120 -0.000 0.000 0.250 39 V C 1.147 176.724 176.094 -0.862 0.000 1.230 39 V CA 0.957 62.892 62.300 -0.608 0.000 1.105 39 V CB 0.459 32.063 31.823 -0.365 0.000 0.850 39 V HN 0.791 nan 8.190 nan 0.000 0.461 40 E N 0.562 119.803 120.200 -1.599 0.000 4.429 40 E HA -0.342 4.008 4.350 -0.000 0.000 0.185 40 E C 1.724 178.016 176.600 -0.514 0.000 1.272 40 E CA 2.419 58.243 56.400 -0.961 0.000 2.340 40 E CB -1.939 27.465 29.700 -0.492 0.000 1.837 40 E HN 0.645 nan 8.360 nan 0.000 0.389 41 S N 0.847 116.328 115.700 -0.366 0.000 2.456 41 S HA -0.256 4.214 4.470 -0.000 0.000 0.232 41 S C 1.833 176.325 174.600 -0.181 0.000 1.046 41 S CA 2.072 60.146 58.200 -0.211 0.000 1.175 41 S CB -0.449 62.654 63.200 -0.161 0.000 1.129 41 S HN 0.433 nan 8.310 nan 0.000 0.420 42 E N 0.608 120.704 120.200 -0.172 0.000 2.333 42 E HA -0.090 4.260 4.350 -0.000 0.000 0.198 42 E C 0.169 176.694 176.600 -0.126 0.000 1.007 42 E CA 0.476 56.815 56.400 -0.102 0.000 0.845 42 E CB 0.043 29.719 29.700 -0.040 0.000 0.766 42 E HN 0.233 nan 8.360 nan 0.000 0.507 43 K N -0.163 120.068 120.400 -0.282 0.000 3.161 43 K HA -0.204 4.116 4.320 -0.000 0.000 0.270 43 K C -1.148 175.437 176.600 -0.025 0.000 1.115 43 K CA 1.127 57.263 56.287 -0.251 0.000 0.789 43 K CB -1.330 31.143 32.500 -0.045 0.000 1.256 43 K HN 0.420 nan 8.250 nan 0.000 0.492 44 R N -1.619 118.830 120.500 -0.085 0.000 2.752 44 R HA 0.509 4.849 4.340 -0.000 0.000 0.271 44 R C -1.001 175.447 176.300 0.247 0.000 1.026 44 R CA -1.052 55.176 56.100 0.214 0.000 0.901 44 R CB 0.621 31.011 30.300 0.151 0.000 1.243 44 R HN -0.065 nan 8.270 nan 0.000 0.463 45 F N 1.378 121.583 119.950 0.426 0.000 2.410 45 F HA 0.337 4.864 4.527 -0.000 0.000 0.348 45 F C 0.342 176.285 175.800 0.237 0.000 1.106 45 F CA -0.598 57.613 58.000 0.352 0.000 1.163 45 F CB 2.011 41.148 39.000 0.228 0.000 1.129 45 F HN 0.273 nan 8.300 nan 0.000 0.516 46 V N 0.872 121.051 119.914 0.441 0.000 2.349 46 V HA 0.377 4.497 4.120 -0.000 0.000 0.284 46 V C -0.105 176.202 176.094 0.356 0.000 1.014 46 V CA -0.715 61.770 62.300 0.309 0.000 0.826 46 V CB 0.816 32.743 31.823 0.174 0.000 1.009 46 V HN 0.753 nan 8.190 nan 0.000 0.431 47 T N 6.441 121.164 114.554 0.281 0.000 2.832 47 T HA 0.666 5.016 4.350 -0.000 0.000 0.296 47 T C -0.614 174.233 174.700 0.244 0.000 0.968 47 T CA -0.014 62.247 62.100 0.268 0.000 1.107 47 T CB 0.125 69.091 68.868 0.164 0.000 0.916 47 T HN 0.673 nan 8.240 nan 0.000 0.517 48 L N 5.319 126.717 121.223 0.293 0.000 2.482 48 L HA 0.454 4.794 4.340 -0.000 0.000 0.269 48 L C 0.361 177.339 176.870 0.179 0.000 0.967 48 L CA -0.923 54.030 54.840 0.188 0.000 0.851 48 L CB 1.925 44.033 42.059 0.081 0.000 1.242 48 L HN 0.611 nan 8.230 nan 0.000 0.404 49 R N 2.769 123.337 120.500 0.113 0.000 2.586 49 R HA 0.164 4.504 4.340 -0.000 0.000 0.346 49 R C 0.038 176.361 176.300 0.037 0.000 1.044 49 R CA -0.012 56.131 56.100 0.072 0.000 1.004 49 R CB -0.129 30.199 30.300 0.047 0.000 0.968 49 R HN 0.482 nan 8.270 nan 0.000 0.438 50 V N -0.831 119.103 119.914 0.034 0.000 3.285 50 V HA 0.727 4.847 4.120 -0.000 0.000 0.302 50 V C 0.028 176.077 176.094 -0.075 0.000 1.247 50 V CA -0.922 61.377 62.300 -0.002 0.000 1.035 50 V CB 2.028 33.878 31.823 0.046 0.000 1.223 50 V HN 0.595 nan 8.190 nan 0.000 0.475 51 S N -0.371 115.296 115.700 -0.055 0.000 2.599 51 S HA 0.895 5.365 4.470 -0.000 0.000 0.294 51 S C -0.024 174.559 174.600 -0.028 0.000 1.094 51 S CA -0.265 57.893 58.200 -0.070 0.000 0.931 51 S CB 1.327 64.501 63.200 -0.044 0.000 1.093 51 S HN 2.093 nan 8.310 nan 0.000 0.488 52 A N 2.002 124.819 122.820 -0.006 0.000 2.507 52 A HA 0.447 4.767 4.320 -0.000 0.000 0.235 52 A C 1.371 178.958 177.584 0.005 0.000 1.070 52 A CA 0.601 52.649 52.037 0.019 0.000 0.768 52 A CB -0.292 18.731 19.000 0.039 0.000 1.011 52 A HN 1.488 nan 8.150 nan 0.000 0.502 53 K N 0.109 120.512 120.400 0.006 0.000 4.770 53 K HA -0.245 4.075 4.320 -0.000 0.000 0.417 53 K C 1.161 177.756 176.600 -0.009 0.000 0.474 53 K CA 2.791 59.077 56.287 -0.002 0.000 1.797 53 K CB -1.994 30.503 32.500 -0.004 0.000 1.001 53 K HN 1.489 nan 8.250 nan 0.000 0.567 54 G N 0.550 109.343 108.800 -0.012 0.000 2.776 54 G HA2 0.042 4.002 3.960 -0.000 0.000 0.209 54 G HA3 0.042 4.002 3.960 -0.000 0.000 0.209 54 G C 1.529 176.420 174.900 -0.014 0.000 1.145 54 G CA 0.863 45.951 45.100 -0.021 0.000 0.791 54 G HN 0.435 nan 8.290 nan 0.000 0.530 55 M N -1.428 118.175 119.600 0.004 0.000 2.838 55 M HA 0.233 4.713 4.480 -0.000 0.000 0.251 55 M C 2.349 178.661 176.300 0.021 0.000 1.393 55 M CA -0.095 55.225 55.300 0.033 0.000 1.196 55 M CB 0.234 32.848 32.600 0.024 0.000 1.276 55 M HN 0.119 nan 8.290 nan 0.000 0.541 56 R N 0.471 120.977 120.500 0.011 0.000 2.170 56 R HA -0.145 4.195 4.340 -0.000 0.000 0.242 56 R C 1.813 178.113 176.300 -0.001 0.000 1.145 56 R CA 1.312 57.417 56.100 0.008 0.000 0.984 56 R CB -0.162 30.141 30.300 0.006 0.000 0.869 56 R HN 0.238 nan 8.270 nan 0.000 0.455 57 V N 0.716 120.623 119.914 -0.012 0.000 2.407 57 V HA -0.123 3.997 4.120 -0.000 0.000 0.245 57 V C 2.052 178.125 176.094 -0.035 0.000 1.041 57 V CA 1.452 63.737 62.300 -0.024 0.000 1.040 57 V CB -0.053 31.750 31.823 -0.032 0.000 0.671 57 V HN 0.322 nan 8.190 nan 0.000 0.455 58 I N 0.204 120.746 120.570 -0.046 0.000 2.614 58 I HA -0.145 4.025 4.170 -0.000 0.000 0.258 58 I C 1.787 177.894 176.117 -0.016 0.000 1.189 58 I CA 1.175 62.432 61.300 -0.072 0.000 1.462 58 I CB -0.477 37.436 38.000 -0.146 0.000 1.092 58 I HN 0.323 nan 8.210 nan 0.000 0.442 59 D N 0.822 121.230 120.400 0.014 0.000 2.277 59 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 59 D C 1.913 178.220 176.300 0.013 0.000 0.962 59 D CA 0.946 54.964 54.000 0.031 0.000 0.865 59 D CB 0.228 41.049 40.800 0.035 0.000 0.939 59 D HN 0.342 nan 8.370 nan 0.000 0.510 60 K N 0.479 120.877 120.400 -0.002 0.000 2.467 60 K HA 0.101 4.421 4.320 -0.000 0.000 0.231 60 K C 1.747 178.338 176.600 -0.015 0.000 1.065 60 K CA -0.200 56.084 56.287 -0.006 0.000 1.004 60 K CB 0.355 32.850 32.500 -0.008 0.000 1.309 60 K HN -0.277 nan 8.250 nan 0.000 0.462 61 K N -0.045 120.341 120.400 -0.024 0.000 2.163 61 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 61 K C 0.286 176.864 176.600 -0.037 0.000 1.048 61 K CA 1.365 57.634 56.287 -0.031 0.000 0.928 61 K CB -0.268 32.209 32.500 -0.038 0.000 0.716 61 K HN 0.581 nan 8.250 nan 0.000 0.459 62 G N -0.512 108.262 108.800 -0.044 0.000 2.841 62 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.684 62 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.684 62 G C 0.358 175.208 174.900 -0.083 0.000 1.273 62 G CA -0.489 44.582 45.100 -0.048 0.000 0.811 62 G HN 0.015 nan 8.290 nan 0.000 0.631 63 I N 0.656 121.178 120.570 -0.081 0.000 2.195 63 I HA -0.258 3.912 4.170 -0.000 0.000 0.232 63 I C 2.089 178.103 176.117 -0.173 0.000 0.986 63 I CA 2.479 63.698 61.300 -0.134 0.000 1.283 63 I CB -0.735 37.216 38.000 -0.081 0.000 0.990 63 I HN 0.565 nan 8.210 nan 0.000 0.390 64 D N 0.214 120.537 120.400 -0.128 0.000 2.117 64 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 64 D C 2.247 178.492 176.300 -0.091 0.000 0.987 64 D CA 2.191 56.123 54.000 -0.114 0.000 0.829 64 D CB -0.314 40.436 40.800 -0.083 0.000 0.961 64 D HN 0.493 nan 8.370 nan 0.000 0.460 65 T N 0.915 115.423 114.554 -0.077 0.000 2.737 65 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 65 T C 2.150 176.807 174.700 -0.071 0.000 1.040 65 T CA 0.659 62.724 62.100 -0.059 0.000 1.142 65 T CB -0.168 68.670 68.868 -0.049 0.000 0.861 65 T HN -0.005 nan 8.240 nan 0.000 0.456 66 V N 0.884 120.731 119.914 -0.112 0.000 2.970 66 V HA 0.045 4.165 4.120 -0.000 0.000 0.260 66 V C 1.885 177.885 176.094 -0.156 0.000 1.100 66 V CA 1.118 63.335 62.300 -0.138 0.000 1.122 66 V CB -0.501 31.202 31.823 -0.200 0.000 0.721 66 V HN 0.442 nan 8.190 nan 0.000 0.483 67 L N -0.273 120.848 121.223 -0.170 0.000 2.628 67 L HA 0.276 4.616 4.340 -0.000 0.000 0.229 67 L C 2.270 179.185 176.870 0.076 0.000 1.137 67 L CA 0.564 55.322 54.840 -0.137 0.000 0.909 67 L CB -0.418 41.457 42.059 -0.307 0.000 1.137 67 L HN 0.243 nan 8.230 nan 0.000 0.470 68 A N 0.223 123.051 122.820 0.014 0.000 1.840 68 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 68 A C 1.351 178.962 177.584 0.045 0.000 1.198 68 A CA 0.818 52.871 52.037 0.027 0.000 0.608 68 A CB -0.207 18.791 19.000 -0.003 0.000 0.839 68 A HN 0.344 nan 8.150 nan 0.000 0.443 69 E N -1.202 119.016 120.200 0.030 0.000 3.368 69 E HA 0.354 4.704 4.350 -0.000 0.000 0.320 69 E C 0.957 177.609 176.600 0.087 0.000 1.507 69 E CA 0.340 56.761 56.400 0.035 0.000 1.600 69 E CB -0.025 29.683 29.700 0.014 0.000 1.117 69 E HN 0.335 nan 8.360 nan 0.000 0.726 70 L N -2.096 119.172 121.223 0.075 0.000 3.461 70 L HA -0.477 3.863 4.340 -0.000 0.000 0.094 70 L C 2.071 178.973 176.870 0.052 0.000 4.424 70 L CA 2.137 57.048 54.840 0.118 0.000 0.523 70 L CB -1.100 41.132 42.059 0.288 0.000 3.542 70 L HN 0.497 nan 8.230 nan 0.000 0.792 71 R N 0.543 121.070 120.500 0.045 0.000 2.148 71 R HA 0.040 4.380 4.340 -0.000 0.000 0.227 71 R C 1.934 178.209 176.300 -0.042 0.000 1.103 71 R CA 1.162 57.200 56.100 -0.104 0.000 0.983 71 R CB -0.101 30.120 30.300 -0.133 0.000 0.874 71 R HN 0.556 nan 8.270 nan 0.000 0.451 72 A N 0.130 122.951 122.820 0.002 0.000 2.239 72 A HA -0.029 4.291 4.320 -0.000 0.000 0.209 72 A C 1.257 178.836 177.584 -0.008 0.000 1.171 72 A CA 0.749 52.784 52.037 -0.003 0.000 0.768 72 A CB 0.017 19.020 19.000 0.006 0.000 0.790 72 A HN 0.242 nan 8.150 nan 0.000 0.478 73 R N -2.286 118.206 120.500 -0.012 0.000 2.539 73 R HA 0.303 4.643 4.340 -0.000 0.000 0.342 73 R C 0.720 177.003 176.300 -0.029 0.000 0.941 73 R CA 0.587 56.679 56.100 -0.014 0.000 1.146 73 R CB 0.463 30.762 30.300 -0.002 0.000 1.541 73 R HN 0.627 nan 8.270 nan 0.000 0.525 74 G N 1.831 110.598 108.800 -0.054 0.000 2.368 74 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.290 74 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.290 74 G C -0.514 174.336 174.900 -0.083 0.000 1.098 74 G CA -0.155 44.895 45.100 -0.083 0.000 1.073 74 G HN 0.367 nan 8.290 nan 0.000 0.511 75 E N 0.761 120.900 120.200 -0.101 0.000 2.989 75 E HA 0.338 4.688 4.350 -0.000 0.000 0.224 75 E C 0.997 177.544 176.600 -0.089 0.000 1.175 75 E CA -0.134 56.238 56.400 -0.046 0.000 1.300 75 E CB 0.270 29.993 29.700 0.038 0.000 1.422 75 E HN 0.948 nan 8.360 nan 0.000 0.439 76 K N 0.584 120.890 120.400 -0.157 0.000 2.004 76 K HA -0.396 3.924 4.320 -0.000 0.000 0.330 76 K C 0.082 176.483 176.600 -0.332 0.000 1.691 76 K CA 0.998 57.194 56.287 -0.151 0.000 0.727 76 K CB -1.591 30.906 32.500 -0.004 0.000 0.956 76 K HN 0.278 nan 8.250 nan 0.000 0.826 77 Y N 0.000 120.313 120.300 0.021 0.000 0.000 77 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 77 Y CA 0.000 58.116 58.100 0.026 0.000 0.000 77 Y CB 0.000 38.473 38.460 0.021 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000