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 1rdp_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.704 174.700 0.006 0.000 1.109 1 T CA 0.000 62.104 62.100 0.007 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 P HA 0.301 nan 4.420 nan 0.000 0.265 2 P C 0.938 178.240 177.300 0.004 0.000 1.193 2 P CA -0.263 62.842 63.100 0.008 0.000 0.765 2 P CB 0.741 32.451 31.700 0.018 0.000 0.823 3 Q N 1.292 121.092 119.800 -0.001 0.000 2.331 3 Q HA 0.021 4.364 4.340 0.005 0.000 0.203 3 Q C 0.239 176.237 176.000 -0.004 0.000 0.944 3 Q CA 0.969 56.771 55.803 -0.002 0.000 0.892 3 Q CB -0.089 28.646 28.738 -0.004 0.000 0.983 3 Q HN 0.732 nan 8.270 nan 0.000 0.482 4 N N -2.294 116.403 118.700 -0.005 0.000 3.116 4 N HA 0.084 4.827 4.740 0.005 0.000 0.244 4 N C -0.031 175.471 175.510 -0.013 0.000 1.485 4 N CA -0.584 52.460 53.050 -0.010 0.000 0.884 4 N CB 0.051 38.531 38.487 -0.012 0.000 1.415 4 N HN -0.112 nan 8.380 nan 0.000 0.524 5 I N -0.437 120.120 120.570 -0.022 0.000 2.361 5 I HA -0.199 3.973 4.170 0.005 0.000 0.251 5 I C 0.991 177.088 176.117 -0.034 0.000 1.133 5 I CA 1.541 62.821 61.300 -0.033 0.000 1.413 5 I CB -0.088 37.884 38.000 -0.046 0.000 1.073 5 I HN 0.720 nan 8.210 nan 0.000 0.424 6 T N 0.543 115.080 114.554 -0.028 0.000 2.737 6 T HA -0.151 4.202 4.350 0.005 0.000 0.265 6 T C 1.421 176.110 174.700 -0.018 0.000 1.038 6 T CA 1.631 63.715 62.100 -0.026 0.000 1.144 6 T CB -0.282 68.572 68.868 -0.024 0.000 0.866 6 T HN 0.382 nan 8.240 nan 0.000 0.434 7 D N 1.044 121.436 120.400 -0.013 0.000 2.144 7 D HA -0.024 4.619 4.640 0.005 0.000 0.199 7 D C 2.033 178.335 176.300 0.004 0.000 0.984 7 D CA 0.478 54.473 54.000 -0.009 0.000 0.834 7 D CB -0.480 40.314 40.800 -0.009 0.000 0.955 7 D HN 0.257 nan 8.370 nan 0.000 0.465 8 L N 0.049 121.282 121.223 0.017 0.000 2.017 8 L HA -0.179 4.164 4.340 0.005 0.000 0.208 8 L C 2.451 179.392 176.870 0.119 0.000 1.073 8 L CA 1.339 56.218 54.840 0.065 0.000 0.745 8 L CB -0.279 41.806 42.059 0.042 0.000 0.894 8 L HN 0.104 nan 8.230 nan 0.000 0.432 9 c N 0.037 118.657 118.600 0.033 0.000 2.413 9 c HA -0.126 4.447 4.570 0.005 0.000 0.277 9 c C 2.984 177.108 174.090 0.057 0.000 1.265 9 c CA 0.820 57.153 56.329 0.006 0.000 1.752 9 c CB -1.115 41.352 42.510 -0.072 0.000 1.998 9 c HN 0.686 nan 8.230 nan 0.000 0.489 10 A N -0.340 122.490 122.820 0.015 0.000 2.172 10 A HA -0.102 4.220 4.320 0.005 0.000 0.216 10 A C 1.922 179.463 177.584 -0.071 0.000 1.154 10 A CA 1.223 53.247 52.037 -0.021 0.000 0.701 10 A CB -0.551 18.431 19.000 -0.030 0.000 0.789 10 A HN 0.796 nan 8.150 nan 0.000 0.465 11 E N -1.641 118.510 120.200 -0.082 0.000 2.478 11 E HA -0.036 4.317 4.350 0.005 0.000 0.198 11 E C -0.743 175.504 176.600 -0.589 0.000 1.046 11 E CA 0.296 56.502 56.400 -0.323 0.000 0.870 11 E CB -0.014 29.446 29.700 -0.400 0.000 0.818 11 E HN 0.775 nan 8.360 nan 0.000 0.527 12 Y N -0.546 119.671 120.300 -0.138 0.000 2.468 12 Y HA 0.285 4.838 4.550 0.004 0.000 0.342 12 Y C 0.121 175.943 175.900 -0.131 0.000 1.021 12 Y CA -1.014 57.030 58.100 -0.094 0.000 1.079 12 Y CB 1.074 39.547 38.460 0.022 0.000 1.226 12 Y HN -0.095 nan 8.280 nan 0.000 0.460 13 H N 0.392 119.610 119.070 0.248 0.000 2.547 13 H HA 0.213 4.772 4.556 0.004 0.000 0.362 13 H C -0.063 175.417 175.328 0.254 0.000 1.181 13 H CA 0.093 56.251 56.048 0.184 0.000 1.376 13 H CB 0.305 30.145 29.762 0.130 0.000 1.488 13 H HN 0.703 nan 8.280 nan 0.000 0.583 14 N N -0.980 117.904 118.700 0.307 0.000 2.741 14 N HA -0.198 4.545 4.740 0.005 0.000 0.250 14 N C -0.864 174.765 175.510 0.199 0.000 1.115 14 N CA 0.774 53.972 53.050 0.247 0.000 0.724 14 N CB -0.922 37.741 38.487 0.294 0.000 1.090 14 N HN 0.727 nan 8.380 nan 0.000 0.558 15 T N -2.129 112.481 114.554 0.092 0.000 2.950 15 T HA 0.643 4.996 4.350 0.005 0.000 0.288 15 T C -0.402 174.282 174.700 -0.026 0.000 1.035 15 T CA -0.818 61.247 62.100 -0.059 0.000 1.028 15 T CB 2.619 71.374 68.868 -0.188 0.000 1.109 15 T HN 0.285 nan 8.240 nan 0.000 0.514 16 Q N 0.671 120.452 119.800 -0.032 0.000 2.482 16 Q HA 0.560 4.903 4.340 0.005 0.000 0.286 16 Q C -1.602 174.427 176.000 0.049 0.000 1.007 16 Q CA -1.221 54.590 55.803 0.014 0.000 0.801 16 Q CB 1.557 30.319 28.738 0.039 0.000 1.455 16 Q HN 0.549 nan 8.270 nan 0.000 0.398 17 I N 2.360 122.943 120.570 0.022 0.000 2.365 17 I HA 0.276 4.449 4.170 0.005 0.000 0.291 17 I C -0.105 176.046 176.117 0.056 0.000 1.004 17 I CA -0.224 61.093 61.300 0.029 0.000 1.311 17 I CB 0.741 38.728 38.000 -0.021 0.000 1.401 17 I HN 0.650 nan 8.210 nan 0.000 0.491 18 H N 4.497 123.529 119.070 -0.064 0.000 2.476 18 H HA 0.291 4.850 4.556 0.005 0.000 0.328 18 H C -0.416 174.837 175.328 -0.126 0.000 1.073 18 H CA -0.495 55.518 56.048 -0.059 0.000 1.229 18 H CB 1.649 31.387 29.762 -0.042 0.000 1.432 18 H HN 0.415 nan 8.280 nan 0.000 0.477 19 T N 5.277 119.822 114.554 -0.016 0.000 2.738 19 T HA 0.169 4.522 4.350 0.005 0.000 0.298 19 T C 1.409 176.053 174.700 -0.093 0.000 0.962 19 T CA -0.366 61.698 62.100 -0.060 0.000 0.972 19 T CB 0.681 69.520 68.868 -0.049 0.000 0.928 19 T HN 0.411 nan 8.240 nan 0.000 0.474 20 L N 2.375 123.497 121.223 -0.168 0.000 2.349 20 L HA 0.256 4.599 4.340 0.005 0.000 0.200 20 L C 0.899 177.693 176.870 -0.128 0.000 1.064 20 L CA -0.168 54.520 54.840 -0.253 0.000 0.821 20 L CB -0.115 41.567 42.059 -0.628 0.000 1.027 20 L HN 0.533 nan 8.230 nan 0.000 0.476 21 N N 1.892 120.541 118.700 -0.084 0.000 2.705 21 N HA -0.210 4.533 4.740 0.005 0.000 0.255 21 N C -0.780 174.742 175.510 0.021 0.000 1.008 21 N CA 1.101 54.138 53.050 -0.021 0.000 0.742 21 N CB -0.982 37.495 38.487 -0.017 0.000 0.906 21 N HN 0.411 nan 8.380 nan 0.000 0.541 22 D N -0.538 119.900 120.400 0.062 0.000 2.623 22 D HA 0.221 4.864 4.640 0.005 0.000 0.241 22 D C -0.671 175.803 176.300 0.291 0.000 1.241 22 D CA -0.674 53.423 54.000 0.162 0.000 0.788 22 D CB 1.097 42.015 40.800 0.196 0.000 1.413 22 D HN 0.196 nan 8.370 nan 0.000 0.429 23 K N 1.250 121.801 120.400 0.252 0.000 2.219 23 K HA 0.365 4.688 4.320 0.005 0.000 0.258 23 K C 0.141 176.921 176.600 0.299 0.000 1.008 23 K CA -0.441 55.988 56.287 0.236 0.000 0.928 23 K CB 0.669 33.238 32.500 0.116 0.000 0.983 23 K HN 0.386 nan 8.250 nan 0.000 0.484 24 I N 2.647 123.299 120.570 0.137 0.000 2.618 24 I HA -0.064 4.108 4.170 0.005 0.000 0.284 24 I C 0.883 177.085 176.117 0.142 0.000 1.146 24 I CA -0.126 61.104 61.300 -0.116 0.000 1.425 24 I CB 0.207 38.205 38.000 -0.004 0.000 1.383 24 I HN 0.694 nan 8.210 nan 0.000 0.562 25 F N 5.466 125.371 119.950 -0.076 0.000 2.270 25 F HA 0.011 4.541 4.527 0.005 0.000 0.295 25 F C 1.226 177.101 175.800 0.125 0.000 1.087 25 F CA 0.483 58.524 58.000 0.070 0.000 1.365 25 F CB 0.350 39.373 39.000 0.037 0.000 1.056 25 F HN 0.525 nan 8.300 nan 0.000 0.506 26 S N -1.355 114.347 115.700 0.003 0.000 2.556 26 S HA 0.430 4.903 4.470 0.005 0.000 0.271 26 S C -1.638 172.770 174.600 -0.320 0.000 1.135 26 S CA -0.586 57.473 58.200 -0.235 0.000 0.858 26 S CB 1.690 64.827 63.200 -0.105 0.000 1.114 26 S HN 0.217 nan 8.310 nan 0.000 0.468 27 Y N 1.111 121.004 120.300 -0.678 0.000 2.346 27 Y HA 0.628 5.180 4.550 0.004 0.000 0.332 27 Y C -0.995 174.703 175.900 -0.337 0.000 0.985 27 Y CA -0.111 57.673 58.100 -0.528 0.000 1.112 27 Y CB 2.069 40.087 38.460 -0.737 0.000 1.170 27 Y HN 0.886 nan 8.280 nan 0.000 0.447 28 T N 6.509 120.595 114.554 -0.780 0.000 2.841 28 T HA 0.448 4.801 4.350 0.005 0.000 0.283 28 T C -1.359 172.928 174.700 -0.689 0.000 1.000 28 T CA -0.820 60.960 62.100 -0.533 0.000 0.977 28 T CB 1.440 70.127 68.868 -0.302 0.000 0.979 28 T HN 0.723 nan 8.240 nan 0.000 0.446 29 E N 0.814 120.784 120.200 -0.384 0.000 2.356 29 E HA 0.663 5.016 4.350 0.005 0.000 0.275 29 E C -1.452 175.084 176.600 -0.107 0.000 0.904 29 E CA -0.857 55.401 56.400 -0.237 0.000 0.757 29 E CB 2.031 31.661 29.700 -0.117 0.000 1.232 29 E HN 0.441 nan 8.360 nan 0.000 0.442 30 S N 2.318 117.971 115.700 -0.079 0.000 2.521 30 S HA 0.407 4.880 4.470 0.005 0.000 0.295 30 S C -0.062 174.520 174.600 -0.031 0.000 1.098 30 S CA -0.789 57.380 58.200 -0.051 0.000 0.999 30 S CB 1.008 64.175 63.200 -0.056 0.000 1.034 30 S HN 0.627 nan 8.310 nan 0.000 0.483 31 L N 2.890 124.100 121.223 -0.021 0.000 2.808 31 L HA 0.729 5.072 4.340 0.005 0.000 0.246 31 L C 0.746 177.607 176.870 -0.016 0.000 1.153 31 L CA -0.231 54.600 54.840 -0.014 0.000 0.956 31 L CB -0.461 41.593 42.059 -0.007 0.000 1.270 31 L HN 0.571 nan 8.230 nan 0.000 0.528 32 A N 0.915 123.723 122.820 -0.019 0.000 2.498 32 A HA 0.535 4.857 4.320 0.005 0.000 0.239 32 A C 0.976 178.550 177.584 -0.016 0.000 1.068 32 A CA 0.250 52.276 52.037 -0.017 0.000 0.766 32 A CB -0.364 18.625 19.000 -0.019 0.000 1.003 32 A HN 0.451 nan 8.150 nan 0.000 0.497 33 G N 1.043 109.835 108.800 -0.014 0.000 2.313 33 G HA2 0.403 4.366 3.960 0.005 0.000 0.250 33 G HA3 0.403 4.366 3.960 0.005 0.000 0.250 33 G C 0.503 175.395 174.900 -0.013 0.000 1.281 33 G CA 0.098 45.190 45.100 -0.013 0.000 0.917 33 G HN 0.932 nan 8.290 nan 0.000 0.501 34 K N 0.719 121.110 120.400 -0.015 0.000 3.547 34 K HA -0.146 4.176 4.320 0.005 0.000 0.309 34 K C 0.657 177.247 176.600 -0.016 0.000 1.324 34 K CA 1.073 57.352 56.287 -0.014 0.000 0.988 34 K CB -0.971 31.522 32.500 -0.011 0.000 1.261 34 K HN 0.612 nan 8.250 nan 0.000 0.444 35 R N 0.904 121.392 120.500 -0.020 0.000 2.734 35 R HA 0.133 4.476 4.340 0.005 0.000 0.395 35 R C -0.736 175.546 176.300 -0.029 0.000 1.096 35 R CA -0.249 55.837 56.100 -0.023 0.000 1.071 35 R CB 0.470 30.755 30.300 -0.024 0.000 1.348 35 R HN 0.152 nan 8.270 nan 0.000 0.600 36 E N 2.498 122.681 120.200 -0.028 0.000 1.814 36 E HA 0.187 4.540 4.350 0.005 0.000 0.264 36 E C 0.561 177.141 176.600 -0.034 0.000 1.179 36 E CA 0.133 56.515 56.400 -0.029 0.000 0.972 36 E CB 0.376 30.060 29.700 -0.026 0.000 1.077 36 E HN 0.286 nan 8.360 nan 0.000 0.417 37 M N -0.624 118.952 119.600 -0.039 0.000 2.755 37 M HA 0.868 5.350 4.480 0.005 0.000 0.273 37 M C -1.510 174.746 176.300 -0.072 0.000 1.278 37 M CA -1.277 53.998 55.300 -0.042 0.000 0.819 37 M CB 1.869 34.448 32.600 -0.035 0.000 1.694 37 M HN 0.156 nan 8.290 nan 0.000 0.460 38 A N 1.379 124.152 122.820 -0.079 0.000 2.401 38 A HA 0.929 5.252 4.320 0.005 0.000 0.310 38 A C -1.293 176.200 177.584 -0.152 0.000 1.075 38 A CA -0.813 51.113 52.037 -0.185 0.000 0.746 38 A CB 1.434 20.344 19.000 -0.150 0.000 1.277 38 A HN 0.829 nan 8.150 nan 0.000 0.425 39 I N 2.320 122.743 120.570 -0.245 0.000 2.498 39 I HA 0.477 4.650 4.170 0.005 0.000 0.290 39 I C -0.508 175.500 176.117 -0.182 0.000 1.032 39 I CA -0.516 60.697 61.300 -0.145 0.000 1.073 39 I CB 1.898 39.822 38.000 -0.127 0.000 1.251 39 I HN 0.730 nan 8.210 nan 0.000 0.426 40 I N 2.177 122.723 120.570 -0.041 0.000 2.797 40 I HA 0.848 5.021 4.170 0.005 0.000 0.307 40 I C -0.246 175.873 176.117 0.003 0.000 1.033 40 I CA -0.378 60.895 61.300 -0.045 0.000 1.071 40 I CB 2.354 40.350 38.000 -0.006 0.000 1.255 40 I HN 0.596 nan 8.210 nan 0.000 0.445 41 T N 0.110 114.627 114.554 -0.061 0.000 2.901 41 T HA 0.692 5.044 4.350 0.005 0.000 0.293 41 T C -0.872 173.734 174.700 -0.156 0.000 1.084 41 T CA -0.546 61.565 62.100 0.019 0.000 1.008 41 T CB 1.698 70.622 68.868 0.094 0.000 1.170 41 T HN 0.469 nan 8.240 nan 0.000 0.509 42 F N 0.310 120.389 119.950 0.216 0.000 2.557 42 F HA 0.637 5.167 4.527 0.004 0.000 0.336 42 F C 1.653 177.469 175.800 0.028 0.000 1.058 42 F CA -1.333 56.787 58.000 0.199 0.000 0.988 42 F CB 1.766 40.881 39.000 0.191 0.000 1.275 42 F HN 0.656 nan 8.300 nan 0.000 0.488 43 K N 1.266 121.750 120.400 0.140 0.000 2.152 43 K HA -0.214 4.109 4.320 0.005 0.000 0.206 43 K C 1.389 177.865 176.600 -0.207 0.000 1.048 43 K CA 2.095 58.222 56.287 -0.266 0.000 0.933 43 K CB -0.334 32.115 32.500 -0.085 0.000 0.721 43 K HN 0.652 nan 8.250 nan 0.000 0.447 44 N N -1.139 117.552 118.700 -0.014 0.000 2.512 44 N HA 0.007 4.750 4.740 0.005 0.000 0.183 44 N C 1.210 176.702 175.510 -0.031 0.000 1.073 44 N CA 1.215 54.255 53.050 -0.016 0.000 0.911 44 N CB 0.013 38.521 38.487 0.034 0.000 0.964 44 N HN 0.333 nan 8.380 nan 0.000 0.447 45 G N -1.398 107.385 108.800 -0.028 0.000 2.238 45 G HA2 -0.151 3.812 3.960 0.005 0.000 0.217 45 G HA3 -0.151 3.812 3.960 0.005 0.000 0.217 45 G C 0.238 175.133 174.900 -0.009 0.000 0.996 45 G CA 0.009 45.087 45.100 -0.037 0.000 0.632 45 G HN 0.769 nan 8.290 nan 0.000 0.503 46 A N 0.649 123.498 122.820 0.048 0.000 2.540 46 A HA 0.563 4.885 4.320 0.005 0.000 0.239 46 A C 0.600 178.112 177.584 -0.121 0.000 1.061 46 A CA 1.714 53.721 52.037 -0.050 0.000 0.758 46 A CB 0.166 19.229 19.000 0.106 0.000 0.991 46 A HN 0.881 nan 8.150 nan 0.000 0.502 47 T N 2.204 116.447 114.554 -0.518 0.000 2.863 47 T HA 0.695 5.048 4.350 0.005 0.000 0.285 47 T C -0.950 173.224 174.700 -0.877 0.000 1.009 47 T CA 0.050 61.891 62.100 -0.431 0.000 0.989 47 T CB 0.628 69.347 68.868 -0.250 0.000 1.004 47 T HN 0.397 nan 8.240 nan 0.000 0.455 48 F N 1.324 121.291 119.950 0.029 0.000 2.613 48 F HA 0.529 5.059 4.527 0.004 0.000 0.310 48 F C -0.096 175.721 175.800 0.029 0.000 1.085 48 F CA -1.124 56.899 58.000 0.038 0.000 0.945 48 F CB 2.120 41.163 39.000 0.072 0.000 1.298 48 F HN 0.497 nan 8.300 nan 0.000 0.455 49 Q N 0.360 120.297 119.800 0.229 0.000 2.387 49 Q HA 0.827 5.170 4.340 0.005 0.000 0.273 49 Q C -1.923 174.170 176.000 0.155 0.000 1.089 49 Q CA -1.144 54.739 55.803 0.134 0.000 0.824 49 Q CB 2.566 31.356 28.738 0.086 0.000 1.367 49 Q HN 0.437 nan 8.270 nan 0.000 0.443 50 V N 2.320 122.294 119.914 0.100 0.000 2.348 50 V HA 0.167 4.290 4.120 0.005 0.000 0.270 50 V C -0.013 176.123 176.094 0.069 0.000 1.037 50 V CA -0.484 61.878 62.300 0.102 0.000 0.872 50 V CB 0.732 32.602 31.823 0.079 0.000 1.002 50 V HN 0.778 nan 8.190 nan 0.000 0.464 51 E N 2.721 122.980 120.200 0.099 0.000 2.415 51 E HA 0.149 4.501 4.350 0.005 0.000 0.262 51 E C -0.272 176.312 176.600 -0.027 0.000 1.038 51 E CA -0.404 56.032 56.400 0.060 0.000 0.921 51 E CB 1.019 30.794 29.700 0.125 0.000 0.950 51 E HN 0.485 nan 8.360 nan 0.000 0.438 52 V N 4.587 124.482 119.914 -0.031 0.000 2.644 52 V HA -0.046 4.077 4.120 0.005 0.000 0.305 52 V C -1.978 174.016 176.094 -0.165 0.000 1.053 52 V CA -0.850 61.407 62.300 -0.071 0.000 1.186 52 V CB -0.230 31.571 31.823 -0.036 0.000 0.895 52 V HN 0.615 nan 8.190 nan 0.000 0.490 53 P HA 0.323 nan 4.420 nan 0.000 0.264 53 P C 0.264 177.472 177.300 -0.153 0.000 1.193 53 P CA 0.605 63.480 63.100 -0.375 0.000 0.763 53 P CB 0.647 32.209 31.700 -0.230 0.000 0.810 54 G N 0.564 109.362 108.800 -0.002 0.000 2.870 54 G HA2 0.364 4.327 3.960 0.005 0.000 0.299 54 G HA3 0.364 4.327 3.960 0.005 0.000 0.299 54 G C 0.660 175.661 174.900 0.169 0.000 1.324 54 G CA -0.268 44.901 45.100 0.115 0.000 0.808 54 G HN 0.314 nan 8.290 nan 0.000 0.535 55 S N -0.377 115.369 115.700 0.077 0.000 2.515 55 S HA -0.135 4.338 4.470 0.005 0.000 0.231 55 S C 1.859 176.458 174.600 -0.001 0.000 0.987 55 S CA 1.556 59.777 58.200 0.036 0.000 0.936 55 S CB -0.090 63.116 63.200 0.010 0.000 0.766 55 S HN 0.704 nan 8.310 nan 0.000 0.528 56 Q N 1.102 120.876 119.800 -0.044 0.000 2.436 56 Q HA -0.030 4.313 4.340 0.005 0.000 0.209 56 Q C -0.538 175.240 176.000 -0.370 0.000 0.965 56 Q CA 0.864 56.534 55.803 -0.222 0.000 0.910 56 Q CB -0.624 27.911 28.738 -0.338 0.000 0.980 56 Q HN 0.703 nan 8.270 nan 0.000 0.491 57 H N 1.522 120.547 119.070 -0.075 0.000 2.467 57 H HA 0.420 4.978 4.556 0.004 0.000 0.326 57 H C 0.206 175.523 175.328 -0.019 0.000 1.094 57 H CA -0.722 55.295 56.048 -0.052 0.000 1.253 57 H CB 1.163 30.901 29.762 -0.040 0.000 1.439 57 H HN 0.277 nan 8.280 nan 0.000 0.479 58 I N -1.067 119.542 120.570 0.066 0.000 2.886 58 I HA 0.209 4.381 4.170 0.005 0.000 0.299 58 I C 1.018 177.182 176.117 0.079 0.000 1.044 58 I CA -0.484 60.853 61.300 0.062 0.000 1.310 58 I CB 0.983 39.013 38.000 0.050 0.000 1.441 58 I HN 0.471 nan 8.210 nan 0.000 0.578 59 D N 1.584 122.017 120.400 0.057 0.000 2.123 59 D HA -0.219 4.424 4.640 0.005 0.000 0.196 59 D C 2.137 178.469 176.300 0.052 0.000 0.992 59 D CA 2.244 56.273 54.000 0.049 0.000 0.833 59 D CB 0.131 40.952 40.800 0.035 0.000 0.954 59 D HN 0.784 nan 8.370 nan 0.000 0.455 60 S N -0.702 115.031 115.700 0.056 0.000 2.442 60 S HA -0.196 4.277 4.470 0.005 0.000 0.236 60 S C 1.814 176.455 174.600 0.069 0.000 1.007 60 S CA 0.694 58.928 58.200 0.056 0.000 0.965 60 S CB -0.423 62.811 63.200 0.058 0.000 0.773 60 S HN 0.385 nan 8.310 nan 0.000 0.504 61 Q N 0.552 120.406 119.800 0.091 0.000 2.297 61 Q HA 0.062 4.404 4.340 0.005 0.000 0.204 61 Q C 1.784 177.834 176.000 0.083 0.000 0.962 61 Q CA 0.581 56.453 55.803 0.115 0.000 0.879 61 Q CB -0.031 28.820 28.738 0.189 0.000 0.947 61 Q HN 0.397 nan 8.270 nan 0.000 0.462 62 K N 1.290 121.723 120.400 0.054 0.000 2.026 62 K HA -0.120 4.203 4.320 0.005 0.000 0.208 62 K C 1.781 178.389 176.600 0.013 0.000 1.048 62 K CA 1.211 57.506 56.287 0.013 0.000 0.929 62 K CB -0.197 32.307 32.500 0.007 0.000 0.713 62 K HN 0.149 nan 8.250 nan 0.000 0.439 63 K N 0.455 120.870 120.400 0.024 0.000 2.097 63 K HA -0.045 4.278 4.320 0.005 0.000 0.206 63 K C 2.116 178.733 176.600 0.028 0.000 1.049 63 K CA 1.146 57.446 56.287 0.023 0.000 0.933 63 K CB -0.086 32.428 32.500 0.024 0.000 0.717 63 K HN 0.133 nan 8.250 nan 0.000 0.442 64 A N 1.110 123.954 122.820 0.041 0.000 1.968 64 A HA -0.092 4.230 4.320 0.005 0.000 0.217 64 A C 2.011 179.625 177.584 0.050 0.000 1.169 64 A CA 0.996 53.062 52.037 0.048 0.000 0.638 64 A CB -0.397 18.640 19.000 0.062 0.000 0.812 64 A HN 0.162 nan 8.150 nan 0.000 0.446 65 I N -0.213 120.383 120.570 0.045 0.000 2.226 65 I HA -0.217 3.956 4.170 0.005 0.000 0.245 65 I C 2.400 178.533 176.117 0.026 0.000 1.100 65 I CA 1.209 62.528 61.300 0.033 0.000 1.374 65 I CB -0.259 37.726 38.000 -0.025 0.000 1.057 65 I HN 0.265 nan 8.210 nan 0.000 0.413 66 E N 0.543 120.753 120.200 0.017 0.000 2.077 66 E HA -0.248 4.105 4.350 0.005 0.000 0.193 66 E C 2.142 178.760 176.600 0.030 0.000 0.989 66 E CA 1.026 57.438 56.400 0.020 0.000 0.800 66 E CB -0.460 29.247 29.700 0.013 0.000 0.746 66 E HN 0.439 nan 8.360 nan 0.000 0.452 67 R N 0.265 120.782 120.500 0.029 0.000 2.091 67 R HA -0.154 4.189 4.340 0.005 0.000 0.238 67 R C 2.321 178.643 176.300 0.036 0.000 1.136 67 R CA 1.759 57.876 56.100 0.029 0.000 0.959 67 R CB -0.219 30.097 30.300 0.026 0.000 0.856 67 R HN 0.072 nan 8.270 nan 0.000 0.437 68 M N 1.273 120.901 119.600 0.045 0.000 2.108 68 M HA -0.138 4.344 4.480 0.005 0.000 0.261 68 M C 1.650 177.996 176.300 0.076 0.000 1.066 68 M CA 1.838 57.172 55.300 0.056 0.000 1.107 68 M CB -0.034 32.605 32.600 0.065 0.000 1.356 68 M HN 0.038 nan 8.290 nan 0.000 0.406 69 K N -0.244 120.206 120.400 0.083 0.000 2.097 69 K HA -0.154 4.168 4.320 0.005 0.000 0.206 69 K C 1.614 178.274 176.600 0.101 0.000 1.049 69 K CA 1.496 57.859 56.287 0.127 0.000 0.933 69 K CB -0.366 32.203 32.500 0.114 0.000 0.717 69 K HN 0.375 nan 8.250 nan 0.000 0.442 70 D N 0.211 120.643 120.400 0.052 0.000 2.104 70 D HA -0.126 4.517 4.640 0.005 0.000 0.194 70 D C 1.876 178.175 176.300 -0.001 0.000 0.994 70 D CA 1.376 55.386 54.000 0.015 0.000 0.830 70 D CB -0.467 40.339 40.800 0.011 0.000 0.959 70 D HN 0.117 nan 8.370 nan 0.000 0.452 71 T N 1.110 115.676 114.554 0.020 0.000 2.746 71 T HA -0.056 4.296 4.350 0.005 0.000 0.267 71 T C 2.205 176.918 174.700 0.021 0.000 1.039 71 T CA 0.540 62.650 62.100 0.017 0.000 1.142 71 T CB -0.251 68.633 68.868 0.028 0.000 0.866 71 T HN 0.117 nan 8.240 nan 0.000 0.444 72 L N 0.485 121.742 121.223 0.057 0.000 2.046 72 L HA -0.067 4.275 4.340 0.005 0.000 0.208 72 L C 2.851 179.693 176.870 -0.047 0.000 1.077 72 L CA 1.328 56.225 54.840 0.095 0.000 0.747 72 L CB -0.513 41.687 42.059 0.234 0.000 0.896 72 L HN 0.175 nan 8.230 nan 0.000 0.432 73 R N 0.427 120.776 120.500 -0.252 0.000 2.073 73 R HA -0.206 4.136 4.340 0.005 0.000 0.234 73 R C 2.319 178.479 176.300 -0.233 0.000 1.134 73 R CA 1.726 57.466 56.100 -0.601 0.000 0.952 73 R CB -0.257 29.713 30.300 -0.551 0.000 0.850 73 R HN 0.189 nan 8.270 nan 0.000 0.433 74 I N 1.030 121.525 120.570 -0.124 0.000 2.315 74 I HA -0.096 4.077 4.170 0.005 0.000 0.248 74 I C 2.087 178.173 176.117 -0.052 0.000 1.117 74 I CA 1.400 62.655 61.300 -0.075 0.000 1.404 74 I CB -0.304 37.665 38.000 -0.052 0.000 1.071 74 I HN 0.294 nan 8.210 nan 0.000 0.419 75 A N -0.241 122.566 122.820 -0.021 0.000 1.883 75 A HA -0.312 4.011 4.320 0.005 0.000 0.217 75 A C 2.397 179.981 177.584 -0.000 0.000 1.186 75 A CA 2.115 54.155 52.037 0.006 0.000 0.624 75 A CB -1.408 17.620 19.000 0.047 0.000 0.822 75 A HN 0.607 nan 8.150 nan 0.000 0.444 76 Y N 0.509 120.754 120.300 -0.092 0.000 2.097 76 Y HA -0.180 4.372 4.550 0.004 0.000 0.282 76 Y C 1.935 177.778 175.900 -0.096 0.000 1.152 76 Y CA 2.033 60.076 58.100 -0.096 0.000 1.136 76 Y CB -0.405 37.975 38.460 -0.133 0.000 0.975 76 Y HN 0.203 nan 8.280 nan 0.000 0.498 77 L N -0.328 120.750 121.223 -0.242 0.000 2.201 77 L HA -0.150 4.193 4.340 0.005 0.000 0.212 77 L C 2.234 178.960 176.870 -0.240 0.000 1.105 77 L CA 1.754 56.421 54.840 -0.288 0.000 0.775 77 L CB -0.755 41.236 42.059 -0.113 0.000 0.913 77 L HN 0.418 nan 8.230 nan 0.000 0.440 78 T N -4.606 109.848 114.554 -0.167 0.000 3.107 78 T HA 0.070 4.422 4.350 0.005 0.000 0.249 78 T C 0.647 175.279 174.700 -0.114 0.000 1.096 78 T CA -0.163 61.867 62.100 -0.117 0.000 1.012 78 T CB -0.028 68.798 68.868 -0.070 0.000 0.977 78 T HN 0.372 nan 8.240 nan 0.000 0.527 79 E N 0.321 120.424 120.200 -0.162 0.000 2.586 79 E HA -0.176 4.177 4.350 0.005 0.000 0.259 79 E C 0.233 176.812 176.600 -0.035 0.000 1.107 79 E CA 0.060 56.392 56.400 -0.115 0.000 0.754 79 E CB -2.098 27.539 29.700 -0.105 0.000 1.335 79 E HN 0.843 nan 8.360 nan 0.000 0.411 80 A N 1.515 124.323 122.820 -0.020 0.000 2.488 80 A HA 0.163 4.486 4.320 0.005 0.000 0.249 80 A C 0.500 178.115 177.584 0.053 0.000 1.083 80 A CA 0.136 52.180 52.037 0.012 0.000 0.768 80 A CB 0.470 19.477 19.000 0.010 0.000 1.017 80 A HN 0.229 nan 8.150 nan 0.000 0.496 81 K N 2.753 123.185 120.400 0.052 0.000 2.416 81 K HA 0.301 4.624 4.320 0.005 0.000 0.283 81 K C -0.688 175.961 176.600 0.081 0.000 1.037 81 K CA -0.212 56.122 56.287 0.077 0.000 0.995 81 K CB 0.258 32.789 32.500 0.051 0.000 0.938 81 K HN 0.442 nan 8.250 nan 0.000 0.475 82 V N 5.176 125.169 119.914 0.131 0.000 2.461 82 V HA 0.006 4.129 4.120 0.005 0.000 0.275 82 V C 1.384 177.487 176.094 0.016 0.000 1.047 82 V CA -0.070 62.289 62.300 0.098 0.000 0.955 82 V CB 1.129 33.078 31.823 0.211 0.000 0.988 82 V HN 0.960 nan 8.190 nan 0.000 0.471 83 E N 4.653 124.848 120.200 -0.010 0.000 2.022 83 E HA 0.049 4.402 4.350 0.005 0.000 0.190 83 E C 0.336 176.892 176.600 -0.072 0.000 0.973 83 E CA 0.760 57.139 56.400 -0.034 0.000 0.816 83 E CB 0.398 30.084 29.700 -0.023 0.000 0.781 83 E HN 0.656 nan 8.360 nan 0.000 0.456 84 K N 0.036 120.392 120.400 -0.074 0.000 2.443 84 K HA 0.512 4.835 4.320 0.005 0.000 0.251 84 K C -1.131 175.393 176.600 -0.126 0.000 0.972 84 K CA -0.602 55.627 56.287 -0.097 0.000 0.833 84 K CB 2.292 34.751 32.500 -0.068 0.000 1.317 84 K HN 0.046 nan 8.250 nan 0.000 0.441 85 L N 1.155 122.274 121.223 -0.174 0.000 2.365 85 L HA 0.477 4.820 4.340 0.005 0.000 0.273 85 L C -0.773 175.998 176.870 -0.164 0.000 1.000 85 L CA -1.066 53.638 54.840 -0.227 0.000 0.819 85 L CB 1.941 43.717 42.059 -0.472 0.000 1.284 85 L HN 0.684 nan 8.230 nan 0.000 0.418 86 c N 4.985 123.477 118.600 -0.180 0.000 2.273 86 c HA 0.773 5.346 4.570 0.005 0.000 0.328 86 c C 0.069 173.989 174.090 -0.283 0.000 1.275 86 c CA -0.425 55.783 56.329 -0.203 0.000 1.704 86 c CB 0.063 42.425 42.510 -0.246 0.000 2.326 86 c HN 0.613 nan 8.230 nan 0.000 0.517 87 V N 4.660 124.442 119.914 -0.220 0.000 2.962 87 V HA 0.687 4.810 4.120 0.005 0.000 0.313 87 V C -0.794 175.172 176.094 -0.213 0.000 1.099 87 V CA -0.884 61.318 62.300 -0.163 0.000 0.971 87 V CB 1.663 33.526 31.823 0.068 0.000 1.028 87 V HN 0.922 nan 8.190 nan 0.000 0.430 88 W N 3.617 124.915 121.300 -0.004 0.000 2.311 88 W HA 0.320 4.982 4.660 0.003 0.000 0.310 88 W C 0.514 176.954 176.519 -0.131 0.000 1.274 88 W CA -0.033 57.290 57.345 -0.036 0.000 1.215 88 W CB 1.162 30.614 29.460 -0.012 0.000 1.227 88 W HN 1.021 nan 8.180 nan 0.000 0.523 89 N N 1.122 119.799 118.700 -0.038 0.000 2.230 89 N HA -0.144 4.599 4.740 0.005 0.000 0.202 89 N C 0.439 175.902 175.510 -0.078 0.000 1.119 89 N CA 0.043 52.840 53.050 -0.422 0.000 0.851 89 N CB -0.481 37.744 38.487 -0.437 0.000 0.990 89 N HN 0.265 nan 8.380 nan 0.000 0.497 90 N N 0.353 119.092 118.700 0.064 0.000 2.313 90 N HA 0.020 4.763 4.740 0.005 0.000 0.207 90 N C -0.512 175.048 175.510 0.083 0.000 1.141 90 N CA 0.114 53.208 53.050 0.074 0.000 0.830 90 N CB 0.282 38.808 38.487 0.065 0.000 1.008 90 N HN 0.016 nan 8.380 nan 0.000 0.481 91 K N -0.239 120.239 120.400 0.130 0.000 2.443 91 K HA 0.470 4.793 4.320 0.005 0.000 0.251 91 K C -0.944 175.782 176.600 0.209 0.000 0.972 91 K CA -0.419 55.951 56.287 0.139 0.000 0.833 91 K CB 1.962 34.544 32.500 0.137 0.000 1.317 91 K HN -0.101 nan 8.250 nan 0.000 0.441 92 T N 2.751 117.386 114.554 0.136 0.000 2.881 92 T HA 0.402 4.754 4.350 0.005 0.000 0.291 92 T C -2.443 172.284 174.700 0.046 0.000 0.990 92 T CA -1.259 60.900 62.100 0.098 0.000 0.976 92 T CB 1.652 70.555 68.868 0.057 0.000 0.970 92 T HN 0.268 nan 8.240 nan 0.000 0.438 93 P HA 0.108 nan 4.420 nan 0.000 0.269 93 P C -0.001 177.387 177.300 0.148 0.000 1.217 93 P CA -0.265 62.826 63.100 -0.014 0.000 0.783 93 P CB 0.240 31.901 31.700 -0.064 0.000 0.898 94 H N -0.375 118.714 119.070 0.032 0.000 3.038 94 H HA 0.209 4.768 4.556 0.004 0.000 0.338 94 H C 0.298 175.776 175.328 0.249 0.000 1.041 94 H CA -0.564 55.583 56.048 0.166 0.000 1.394 94 H CB 0.405 30.293 29.762 0.210 0.000 1.357 94 H HN 0.450 nan 8.280 nan 0.000 0.600 95 A N 4.670 127.729 122.820 0.399 0.000 2.274 95 A HA 0.320 4.643 4.320 0.005 0.000 0.309 95 A C 0.171 177.976 177.584 0.369 0.000 1.226 95 A CA -0.677 51.589 52.037 0.383 0.000 0.853 95 A CB 0.224 19.467 19.000 0.404 0.000 1.146 95 A HN 0.656 nan 8.150 nan 0.000 0.518 96 I N 2.576 123.304 120.570 0.263 0.000 2.533 96 I HA 0.141 4.314 4.170 0.005 0.000 0.284 96 I C 1.324 177.487 176.117 0.076 0.000 1.109 96 I CA 0.136 61.497 61.300 0.102 0.000 1.412 96 I CB 1.403 39.448 38.000 0.076 0.000 1.396 96 I HN 0.803 nan 8.210 nan 0.000 0.543 97 A N 5.519 128.184 122.820 -0.259 0.000 1.993 97 A HA 0.686 5.009 4.320 0.005 0.000 0.207 97 A C 0.837 178.262 177.584 -0.264 0.000 1.224 97 A CA 0.762 52.498 52.037 -0.501 0.000 0.749 97 A CB 0.267 18.480 19.000 -1.312 0.000 0.884 97 A HN 0.760 nan 8.150 nan 0.000 0.467 98 A N -1.154 121.532 122.820 -0.223 0.000 2.612 98 A HA 0.675 4.997 4.320 0.005 0.000 0.293 98 A C -1.362 176.155 177.584 -0.111 0.000 1.075 98 A CA -0.243 51.711 52.037 -0.138 0.000 0.680 98 A CB 0.664 19.577 19.000 -0.146 0.000 1.279 98 A HN 0.688 nan 8.150 nan 0.000 0.411 99 I N 1.018 121.548 120.570 -0.067 0.000 2.686 99 I HA 0.678 4.850 4.170 0.005 0.000 0.295 99 I C -0.332 175.763 176.117 -0.036 0.000 1.114 99 I CA -0.311 60.958 61.300 -0.052 0.000 1.038 99 I CB 2.255 40.245 38.000 -0.017 0.000 1.238 99 I HN 0.888 nan 8.210 nan 0.000 0.420 100 S N 7.203 122.882 115.700 -0.036 0.000 2.513 100 S HA 0.732 5.205 4.470 0.005 0.000 0.299 100 S C -0.810 173.785 174.600 -0.009 0.000 1.087 100 S CA -0.886 57.301 58.200 -0.022 0.000 1.012 100 S CB 1.856 65.040 63.200 -0.028 0.000 1.044 100 S HN 0.617 nan 8.310 nan 0.000 0.485 101 M N 2.378 121.978 119.600 0.000 0.000 2.311 101 M HA 0.771 5.254 4.480 0.005 0.000 0.325 101 M C -0.533 175.770 176.300 0.005 0.000 1.061 101 M CA -0.517 54.789 55.300 0.010 0.000 0.957 101 M CB 2.214 34.824 32.600 0.018 0.000 1.646 101 M HN 1.015 nan 8.290 nan 0.000 0.434 102 A N 2.883 125.707 122.820 0.006 0.000 2.589 102 A HA 0.542 4.864 4.320 0.005 0.000 0.296 102 A C -1.551 176.037 177.584 0.007 0.000 1.062 102 A CA -0.851 51.188 52.037 0.003 0.000 0.686 102 A CB 1.523 20.521 19.000 -0.002 0.000 1.282 102 A HN 0.909 nan 8.150 nan 0.000 0.404 103 N N 0.000 118.703 118.700 0.006 0.000 1.763 103 N HA 0.000 4.743 4.740 0.005 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 0.000 0.885 103 N CB 0.000 38.490 38.487 0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667