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 1s5c_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 0.000 174.697 174.700 -0.005 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 1 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2 P HA 0.215 nan 4.420 nan 0.000 0.265 2 P C 0.263 177.561 177.300 -0.003 0.000 1.193 2 P CA -0.097 63.000 63.100 -0.005 0.000 0.765 2 P CB 0.798 32.499 31.700 0.001 0.000 0.823 3 Q N 1.400 121.196 119.800 -0.007 0.000 2.250 3 Q HA 0.012 4.352 4.340 -0.000 0.000 0.200 3 Q C 0.913 176.908 176.000 -0.007 0.000 0.941 3 Q CA 1.088 56.887 55.803 -0.006 0.000 0.872 3 Q CB -0.021 28.712 28.738 -0.008 0.000 0.965 3 Q HN 0.799 nan 8.270 nan 0.000 0.480 4 N N -2.188 116.506 118.700 -0.010 0.000 2.902 4 N HA 0.278 5.018 4.740 -0.000 0.000 0.268 4 N C 0.374 175.874 175.510 -0.017 0.000 1.450 4 N CA -0.621 52.422 53.050 -0.013 0.000 0.819 4 N CB 0.765 39.243 38.487 -0.016 0.000 1.540 4 N HN -0.139 nan 8.380 nan 0.000 0.545 5 I N -0.326 120.229 120.570 -0.024 0.000 2.315 5 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 5 I C 1.323 177.415 176.117 -0.042 0.000 1.117 5 I CA 1.462 62.741 61.300 -0.036 0.000 1.404 5 I CB -0.163 37.809 38.000 -0.047 0.000 1.071 5 I HN 0.731 nan 8.210 nan 0.000 0.419 6 T N 0.381 114.911 114.554 -0.041 0.000 2.821 6 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 6 T C 1.382 176.060 174.700 -0.036 0.000 1.046 6 T CA 1.564 63.637 62.100 -0.045 0.000 1.139 6 T CB -0.271 68.572 68.868 -0.042 0.000 0.871 6 T HN 0.376 nan 8.240 nan 0.000 0.454 7 D N 0.790 121.174 120.400 -0.027 0.000 2.149 7 D HA 0.044 4.684 4.640 -0.000 0.000 0.201 7 D C 1.988 178.279 176.300 -0.015 0.000 0.972 7 D CA 0.370 54.357 54.000 -0.023 0.000 0.835 7 D CB -0.389 40.399 40.800 -0.020 0.000 0.966 7 D HN 0.243 nan 8.370 nan 0.000 0.476 8 L N -0.041 121.182 121.223 -0.001 0.000 2.056 8 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 8 L C 2.334 179.255 176.870 0.086 0.000 1.078 8 L CA 1.208 56.072 54.840 0.040 0.000 0.749 8 L CB -0.174 41.910 42.059 0.042 0.000 0.901 8 L HN 0.095 nan 8.230 nan 0.000 0.433 9 c N -0.238 118.375 118.600 0.021 0.000 2.422 9 c HA -0.070 4.500 4.570 -0.000 0.000 0.279 9 c C 2.961 177.067 174.090 0.027 0.000 1.305 9 c CA 0.745 57.074 56.329 0.001 0.000 1.757 9 c CB -1.067 41.389 42.510 -0.091 0.000 1.962 9 c HN 0.680 nan 8.230 nan 0.000 0.499 10 A N -0.313 122.502 122.820 -0.008 0.000 2.119 10 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 10 A C 1.956 179.513 177.584 -0.045 0.000 1.153 10 A CA 1.284 53.305 52.037 -0.026 0.000 0.692 10 A CB -0.483 18.496 19.000 -0.035 0.000 0.799 10 A HN 0.777 nan 8.150 nan 0.000 0.458 11 E N -1.359 118.790 120.200 -0.084 0.000 2.107 11 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 11 E C -0.474 175.939 176.600 -0.311 0.000 0.982 11 E CA 0.488 56.743 56.400 -0.240 0.000 0.809 11 E CB -0.089 29.375 29.700 -0.393 0.000 0.756 11 E HN 0.761 nan 8.360 nan 0.000 0.459 12 Y N -0.259 120.034 120.300 -0.011 0.000 2.308 12 Y HA 0.307 4.857 4.550 -0.000 0.000 0.329 12 Y C 0.982 176.897 175.900 0.025 0.000 1.111 12 Y CA -0.391 57.727 58.100 0.030 0.000 1.179 12 Y CB 0.234 38.717 38.460 0.039 0.000 1.201 12 Y HN 0.101 nan 8.280 nan 0.000 0.483 13 H N 0.428 119.620 119.070 0.202 0.000 2.671 13 H HA 0.248 4.804 4.556 -0.000 0.000 0.372 13 H C 0.538 175.980 175.328 0.189 0.000 1.227 13 H CA -0.538 55.597 56.048 0.144 0.000 1.426 13 H CB -0.166 nan 29.762 nan 0.000 1.480 13 H HN 0.928 nan 8.280 nan 0.000 0.611 14 N N -1.023 117.753 118.700 0.127 0.000 2.754 14 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 14 N C -0.074 175.504 175.510 0.113 0.000 1.093 14 N CA 1.083 54.218 53.050 0.141 0.000 0.699 14 N CB -1.268 37.348 38.487 0.215 0.000 1.016 14 N HN 1.171 nan 8.380 nan 0.000 0.552 15 T N -5.162 109.391 114.554 -0.001 0.000 2.916 15 T HA 0.858 5.208 4.350 -0.000 0.000 0.292 15 T C -0.526 174.090 174.700 -0.139 0.000 1.064 15 T CA -0.109 61.912 62.100 -0.131 0.000 1.011 15 T CB 2.366 71.084 68.868 -0.250 0.000 1.152 15 T HN 0.389 nan 8.240 nan 0.000 0.510 16 Q N 1.158 120.836 119.800 -0.203 0.000 2.353 16 Q HA 0.633 4.973 4.340 -0.000 0.000 0.275 16 Q C -1.322 174.498 176.000 -0.299 0.000 1.029 16 Q CA -0.986 54.672 55.803 -0.242 0.000 0.848 16 Q CB 1.478 nan 28.738 nan 0.000 1.390 16 Q HN 0.879 nan 8.270 nan 0.000 0.401 17 I N 3.121 123.535 120.570 -0.261 0.000 2.312 17 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 17 I C -0.393 175.560 176.117 -0.274 0.000 1.031 17 I CA -0.449 60.718 61.300 -0.222 0.000 1.293 17 I CB 0.525 38.443 38.000 -0.137 0.000 1.403 17 I HN 0.817 nan 8.210 nan 0.000 0.484 18 H N 3.857 122.871 119.070 -0.093 0.000 2.562 18 H HA 0.269 4.825 4.556 -0.000 0.000 0.314 18 H C 0.001 175.255 175.328 -0.124 0.000 1.079 18 H CA -0.148 55.854 56.048 -0.077 0.000 1.349 18 H CB 0.927 30.656 29.762 -0.054 0.000 1.432 18 H HN 0.418 nan 8.280 nan 0.000 0.479 19 T N 5.693 120.262 114.554 0.024 0.000 2.733 19 T HA 0.104 4.454 4.350 -0.000 0.000 0.294 19 T C 0.891 175.553 174.700 -0.063 0.000 0.956 19 T CA -0.629 61.452 62.100 -0.032 0.000 0.987 19 T CB 0.735 69.590 68.868 -0.022 0.000 0.920 19 T HN 0.353 nan 8.240 nan 0.000 0.470 20 L N 2.149 123.286 121.223 -0.144 0.000 2.349 20 L HA 0.297 4.637 4.340 -0.000 0.000 0.200 20 L C 1.316 178.130 176.870 -0.092 0.000 1.064 20 L CA 0.564 55.264 54.840 -0.234 0.000 0.821 20 L CB -1.126 40.555 42.059 -0.630 0.000 1.027 20 L HN 0.695 nan 8.230 nan 0.000 0.476 21 N N 1.787 120.461 118.700 -0.044 0.000 2.727 21 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 21 N C -0.351 175.197 175.510 0.063 0.000 1.048 21 N CA 1.057 54.117 53.050 0.015 0.000 0.714 21 N CB -0.633 37.859 38.487 0.009 0.000 0.959 21 N HN 0.462 nan 8.380 nan 0.000 0.544 22 D N -0.101 120.375 120.400 0.126 0.000 2.753 22 D HA 0.226 4.865 4.640 -0.000 0.000 0.224 22 D C -0.470 176.029 176.300 0.332 0.000 1.213 22 D CA -0.678 53.453 54.000 0.218 0.000 0.833 22 D CB 1.151 42.109 40.800 0.263 0.000 1.607 22 D HN 0.154 nan 8.370 nan 0.000 0.463 23 K N 1.654 122.200 120.400 0.243 0.000 2.286 23 K HA 0.237 4.557 4.320 -0.000 0.000 0.256 23 K C -0.014 176.721 176.600 0.225 0.000 0.999 23 K CA -0.239 56.173 56.287 0.207 0.000 0.908 23 K CB 0.550 33.116 32.500 0.110 0.000 0.981 23 K HN 0.422 nan 8.250 nan 0.000 0.500 24 I N 2.266 122.881 120.570 0.076 0.000 2.416 24 I HA 0.009 4.179 4.170 -0.000 0.000 0.288 24 I C 1.012 177.178 176.117 0.081 0.000 1.051 24 I CA -0.445 60.735 61.300 -0.201 0.000 1.375 24 I CB 0.482 38.405 38.000 -0.128 0.000 1.407 24 I HN 0.675 nan 8.210 nan 0.000 0.516 25 F N 5.304 125.173 119.950 -0.135 0.000 2.146 25 F HA -0.096 4.431 4.527 0.000 0.000 0.298 25 F C 1.289 177.084 175.800 -0.009 0.000 1.096 25 F CA 0.822 58.825 58.000 0.006 0.000 1.275 25 F CB 0.298 39.291 39.000 -0.011 0.000 1.008 25 F HN 0.532 nan 8.300 nan 0.000 0.480 26 S N -1.546 114.071 115.700 -0.138 0.000 2.546 26 S HA 0.417 4.887 4.470 -0.000 0.000 0.274 26 S C -1.489 172.866 174.600 -0.409 0.000 1.121 26 S CA -0.650 57.311 58.200 -0.398 0.000 0.887 26 S CB 1.561 64.657 63.200 -0.173 0.000 1.094 26 S HN 0.240 nan 8.310 nan 0.000 0.474 27 Y N 1.185 121.031 120.300 -0.756 0.000 2.409 27 Y HA 0.702 5.252 4.550 -0.000 0.000 0.343 27 Y C -0.947 174.779 175.900 -0.290 0.000 0.973 27 Y CA -0.187 57.642 58.100 -0.453 0.000 1.064 27 Y CB 2.362 40.547 38.460 -0.459 0.000 1.207 27 Y HN 0.867 nan 8.280 nan 0.000 0.452 28 T N 6.326 120.315 114.554 -0.941 0.000 2.991 28 T HA 0.344 4.694 4.350 -0.000 0.000 0.303 28 T C -1.575 172.700 174.700 -0.707 0.000 1.015 28 T CA -0.875 60.860 62.100 -0.608 0.000 1.007 28 T CB 1.092 69.765 68.868 -0.324 0.000 1.034 28 T HN 0.709 nan 8.240 nan 0.000 0.446 29 E N 1.004 120.942 120.200 -0.438 0.000 2.317 29 E HA 0.754 5.104 4.350 -0.000 0.000 0.270 29 E C -1.017 175.520 176.600 -0.105 0.000 0.885 29 E CA -1.003 55.253 56.400 -0.241 0.000 0.760 29 E CB 2.058 31.704 29.700 -0.090 0.000 1.227 29 E HN 0.378 nan 8.360 nan 0.000 0.434 30 S N 1.889 117.547 115.700 -0.069 0.000 2.513 30 S HA 0.369 4.839 4.470 -0.000 0.000 0.299 30 S C 0.008 174.599 174.600 -0.016 0.000 1.087 30 S CA -0.855 57.321 58.200 -0.040 0.000 1.012 30 S CB 0.974 64.148 63.200 -0.043 0.000 1.044 30 S HN 0.677 nan 8.310 nan 0.000 0.485 31 L N 2.919 124.137 121.223 -0.008 0.000 2.693 31 L HA 0.730 5.070 4.340 -0.000 0.000 0.235 31 L C 0.769 177.638 176.870 -0.002 0.000 1.127 31 L CA -0.149 54.691 54.840 0.000 0.000 0.914 31 L CB -0.422 41.640 42.059 0.006 0.000 1.193 31 L HN 0.598 nan 8.230 nan 0.000 0.502 32 A N 0.958 123.774 122.820 -0.007 0.000 2.483 32 A HA 0.518 4.838 4.320 -0.000 0.000 0.238 32 A C 0.955 178.536 177.584 -0.004 0.000 1.070 32 A CA 0.247 52.280 52.037 -0.006 0.000 0.770 32 A CB -0.401 18.593 19.000 -0.010 0.000 1.008 32 A HN 0.446 nan 8.150 nan 0.000 0.497 33 G N -0.095 108.703 108.800 -0.003 0.000 2.365 33 G HA2 0.418 4.378 3.960 -0.000 0.000 0.249 33 G HA3 0.418 4.378 3.960 -0.000 0.000 0.249 33 G C 0.704 175.602 174.900 -0.002 0.000 1.288 33 G CA 0.356 45.456 45.100 -0.001 0.000 0.887 33 G HN 1.543 nan 8.290 nan 0.000 0.524 34 K N 0.509 120.909 120.400 -0.000 0.000 3.500 34 K HA -0.148 4.172 4.320 -0.000 0.000 0.313 34 K C 0.874 177.474 176.600 -0.000 0.000 1.338 34 K CA 1.655 57.942 56.287 -0.000 0.000 0.963 34 K CB -1.427 31.070 32.500 -0.004 0.000 1.267 34 K HN 0.784 nan 8.250 nan 0.000 0.448 35 R N 0.260 120.759 120.500 -0.001 0.000 2.701 35 R HA 0.195 4.535 4.340 -0.000 0.000 0.281 35 R C -0.984 175.313 176.300 -0.004 0.000 1.367 35 R CA -0.295 55.803 56.100 -0.004 0.000 1.510 35 R CB 0.875 31.169 30.300 -0.011 0.000 1.306 35 R HN 0.335 nan 8.270 nan 0.000 0.682 36 E N 2.204 122.407 120.200 0.005 0.000 1.964 36 E HA 0.214 4.564 4.350 -0.000 0.000 0.264 36 E C 0.088 176.694 176.600 0.011 0.000 1.120 36 E CA 0.035 56.440 56.400 0.008 0.000 1.061 36 E CB 0.418 30.127 29.700 0.014 0.000 1.190 36 E HN 0.316 nan 8.360 nan 0.000 0.459 37 M N -0.867 118.731 119.600 -0.003 0.000 2.664 37 M HA 0.873 5.353 4.480 -0.000 0.000 0.279 37 M C -1.081 175.194 176.300 -0.042 0.000 1.275 37 M CA -1.283 54.014 55.300 -0.004 0.000 0.829 37 M CB 1.866 34.467 32.600 0.000 0.000 1.727 37 M HN 0.028 nan 8.290 nan 0.000 0.459 38 A N 1.152 123.947 122.820 -0.041 0.000 2.384 38 A HA 0.986 5.306 4.320 -0.000 0.000 0.312 38 A C -1.131 176.385 177.584 -0.113 0.000 1.113 38 A CA -0.840 51.111 52.037 -0.142 0.000 0.779 38 A CB 1.252 20.221 19.000 -0.052 0.000 1.307 38 A HN 0.855 nan 8.150 nan 0.000 0.436 39 I N 2.104 122.544 120.570 -0.217 0.000 2.534 39 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 39 I C -0.709 175.327 176.117 -0.135 0.000 1.094 39 I CA -0.240 60.993 61.300 -0.112 0.000 1.055 39 I CB 1.732 39.664 38.000 -0.112 0.000 1.225 39 I HN 0.738 nan 8.210 nan 0.000 0.435 40 I N 3.110 123.685 120.570 0.009 0.000 2.648 40 I HA 0.877 5.047 4.170 -0.000 0.000 0.304 40 I C -0.016 176.115 176.117 0.023 0.000 1.009 40 I CA -0.168 61.134 61.300 0.004 0.000 1.114 40 I CB 2.248 40.294 38.000 0.076 0.000 1.293 40 I HN 0.592 nan 8.210 nan 0.000 0.449 41 T N 0.670 115.180 114.554 -0.074 0.000 2.864 41 T HA 0.706 5.056 4.350 -0.000 0.000 0.289 41 T C -0.835 173.753 174.700 -0.187 0.000 1.082 41 T CA -0.571 61.525 62.100 -0.007 0.000 1.009 41 T CB 1.611 70.501 68.868 0.037 0.000 1.234 41 T HN 0.499 nan 8.240 nan 0.000 0.526 42 F N -0.698 119.330 119.950 0.129 0.000 2.618 42 F HA 0.706 5.233 4.527 -0.000 0.000 0.332 42 F C 1.938 177.728 175.800 -0.015 0.000 1.061 42 F CA -0.814 57.273 58.000 0.144 0.000 0.974 42 F CB 0.934 40.021 39.000 0.144 0.000 1.310 42 F HN 0.827 nan 8.300 nan 0.000 0.491 43 K N 0.404 120.903 120.400 0.165 0.000 2.152 43 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 43 K C 1.020 177.545 176.600 -0.125 0.000 1.048 43 K CA 1.980 58.192 56.287 -0.126 0.000 0.933 43 K CB -1.357 31.151 32.500 0.014 0.000 0.721 43 K HN 0.748 nan 8.250 nan 0.000 0.447 44 N N -1.146 117.556 118.700 0.003 0.000 2.467 44 N HA 0.085 4.825 4.740 -0.000 0.000 0.184 44 N C 1.354 176.832 175.510 -0.053 0.000 1.106 44 N CA 1.155 54.190 53.050 -0.024 0.000 0.892 44 N CB 0.474 38.964 38.487 0.005 0.000 0.969 44 N HN 0.599 nan 8.380 nan 0.000 0.454 45 G N -0.155 108.609 108.800 -0.061 0.000 2.201 45 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.212 45 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.212 45 G C 0.163 174.991 174.900 -0.119 0.000 0.994 45 G CA -0.022 45.020 45.100 -0.096 0.000 0.644 45 G HN 0.723 nan 8.290 nan 0.000 0.508 46 A N 0.880 123.643 122.820 -0.094 0.000 2.491 46 A HA 0.602 4.922 4.320 -0.000 0.000 0.261 46 A C 0.607 177.934 177.584 -0.428 0.000 1.101 46 A CA 1.469 53.327 52.037 -0.298 0.000 0.772 46 A CB 0.182 nan 19.000 nan 0.000 1.043 46 A HN 0.668 nan 8.150 nan 0.000 0.501 47 T N 2.686 116.807 114.554 -0.722 0.000 2.855 47 T HA 0.716 5.066 4.350 -0.000 0.000 0.281 47 T C -0.825 173.305 174.700 -0.949 0.000 1.007 47 T CA 0.151 61.912 62.100 -0.566 0.000 1.009 47 T CB 0.421 69.109 68.868 -0.300 0.000 0.983 47 T HN 0.407 nan 8.240 nan 0.000 0.455 48 F N 0.919 120.913 119.950 0.072 0.000 2.643 48 F HA 0.578 5.105 4.527 -0.000 0.000 0.314 48 F C -0.077 175.770 175.800 0.078 0.000 1.096 48 F CA -1.160 56.901 58.000 0.102 0.000 0.953 48 F CB 1.902 41.006 39.000 0.173 0.000 1.345 48 F HN 0.483 nan 8.300 nan 0.000 0.468 49 Q N -0.103 119.880 119.800 0.305 0.000 2.451 49 Q HA 0.838 5.178 4.340 -0.000 0.000 0.281 49 Q C -2.113 174.004 176.000 0.195 0.000 1.099 49 Q CA -1.150 54.763 55.803 0.183 0.000 0.806 49 Q CB 2.578 31.392 28.738 0.126 0.000 1.419 49 Q HN 0.438 nan 8.270 nan 0.000 0.427 50 V N 1.777 121.772 119.914 0.135 0.000 2.370 50 V HA 0.225 4.345 4.120 -0.000 0.000 0.279 50 V C 0.106 176.257 176.094 0.095 0.000 1.029 50 V CA -0.633 61.741 62.300 0.123 0.000 0.870 50 V CB 0.960 32.842 31.823 0.098 0.000 0.984 50 V HN 0.749 nan 8.190 nan 0.000 0.451 51 E N 2.333 122.600 120.200 0.111 0.000 2.418 51 E HA 0.162 4.512 4.350 -0.000 0.000 0.261 51 E C -0.394 176.267 176.600 0.101 0.000 1.070 51 E CA -0.319 56.150 56.400 0.115 0.000 0.931 51 E CB 1.259 31.063 29.700 0.173 0.000 0.954 51 E HN 0.454 nan 8.360 nan 0.000 0.439 52 V N 4.138 124.109 119.914 0.095 0.000 2.655 52 V HA 0.013 4.133 4.120 -0.000 0.000 0.300 52 V C -1.989 174.203 176.094 0.163 0.000 1.044 52 V CA -1.143 61.207 62.300 0.083 0.000 1.095 52 V CB 0.296 32.146 31.823 0.046 0.000 0.952 52 V HN 0.583 nan 8.190 nan 0.000 0.485 53 P HA 0.329 nan 4.420 nan 0.000 0.265 53 P C 0.217 177.611 177.300 0.156 0.000 1.193 53 P CA 0.576 63.818 63.100 0.236 0.000 0.765 53 P CB 0.593 32.361 31.700 0.113 0.000 0.823 54 G N 0.304 109.175 108.800 0.118 0.000 2.706 54 G HA2 0.348 4.308 3.960 -0.000 0.000 0.307 54 G HA3 0.348 4.308 3.960 -0.000 0.000 0.307 54 G C 0.557 175.362 174.900 -0.158 0.000 1.307 54 G CA -0.067 44.982 45.100 -0.086 0.000 0.790 54 G HN 0.324 nan 8.290 nan 0.000 0.503 55 S N -0.493 115.110 115.700 -0.161 0.000 2.522 55 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 55 S C 1.875 176.367 174.600 -0.179 0.000 0.986 55 S CA 1.517 59.641 58.200 -0.127 0.000 0.929 55 S CB -0.021 63.127 63.200 -0.087 0.000 0.769 55 S HN 0.726 nan 8.310 nan 0.000 0.529 56 Q N 1.543 121.145 119.800 -0.330 0.000 2.369 56 Q HA -0.063 4.277 4.340 -0.000 0.000 0.206 56 Q C -0.416 175.393 176.000 -0.317 0.000 0.963 56 Q CA 0.875 56.462 55.803 -0.361 0.000 0.894 56 Q CB -0.716 27.747 28.738 -0.459 0.000 0.965 56 Q HN 0.814 nan 8.270 nan 0.000 0.475 57 H N 1.512 120.529 119.070 -0.088 0.000 2.489 57 H HA 0.431 4.987 4.556 -0.000 0.000 0.322 57 H C 0.372 175.684 175.328 -0.026 0.000 1.091 57 H CA -0.935 55.075 56.048 -0.063 0.000 1.291 57 H CB 1.172 30.901 29.762 -0.055 0.000 1.436 57 H HN 0.211 nan 8.280 nan 0.000 0.480 58 I N -0.813 119.823 120.570 0.110 0.000 3.269 58 I HA 0.078 4.248 4.170 -0.000 0.000 0.287 58 I C 0.463 176.623 176.117 0.071 0.000 1.152 58 I CA -0.530 60.813 61.300 0.072 0.000 1.263 58 I CB 0.757 38.796 38.000 0.064 0.000 1.439 58 I HN 0.484 nan 8.210 nan 0.000 0.637 59 D N 1.020 121.450 120.400 0.050 0.000 2.178 59 D HA -0.146 4.494 4.640 -0.000 0.000 0.202 59 D C 2.369 178.692 176.300 0.038 0.000 0.974 59 D CA 1.778 55.803 54.000 0.041 0.000 0.841 59 D CB -0.080 40.739 40.800 0.031 0.000 0.953 59 D HN 0.785 nan 8.370 nan 0.000 0.478 60 S N 0.400 116.125 115.700 0.042 0.000 2.382 60 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 60 S C 1.825 176.446 174.600 0.035 0.000 1.027 60 S CA 0.890 59.113 58.200 0.039 0.000 0.991 60 S CB -0.464 62.764 63.200 0.047 0.000 0.823 60 S HN 0.285 nan 8.310 nan 0.000 0.469 61 Q N 0.655 120.478 119.800 0.039 0.000 2.364 61 Q HA 0.001 4.341 4.340 -0.000 0.000 0.207 61 Q C 2.019 178.005 176.000 -0.023 0.000 0.970 61 Q CA 0.756 56.566 55.803 0.013 0.000 0.888 61 Q CB -0.088 28.659 28.738 0.016 0.000 0.951 61 Q HN 0.494 nan 8.270 nan 0.000 0.469 62 K N 0.816 121.216 120.400 -0.001 0.000 2.026 62 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 62 K C 2.316 178.910 176.600 -0.010 0.000 1.048 62 K CA 1.796 58.079 56.287 -0.007 0.000 0.929 62 K CB -0.435 32.075 32.500 0.016 0.000 0.713 62 K HN 0.161 nan 8.250 nan 0.000 0.439 63 K N 0.939 121.340 120.400 0.002 0.000 2.288 63 K HA 0.096 4.416 4.320 -0.000 0.000 0.201 63 K C 2.121 178.722 176.600 0.001 0.000 1.048 63 K CA 1.376 57.665 56.287 0.004 0.000 0.956 63 K CB -0.646 31.860 32.500 0.009 0.000 0.746 63 K HN 0.289 nan 8.250 nan 0.000 0.461 64 A N 0.637 123.456 122.820 -0.003 0.000 1.970 64 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 64 A C 2.337 179.915 177.584 -0.009 0.000 1.170 64 A CA 1.114 53.151 52.037 -0.001 0.000 0.645 64 A CB -0.187 18.815 19.000 0.004 0.000 0.816 64 A HN 0.456 nan 8.150 nan 0.000 0.447 65 I N -0.129 120.420 120.570 -0.035 0.000 2.286 65 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 65 I C 2.236 178.351 176.117 -0.003 0.000 1.115 65 I CA 1.094 62.368 61.300 -0.043 0.000 1.392 65 I CB -0.195 37.738 38.000 -0.111 0.000 1.065 65 I HN 0.245 nan 8.210 nan 0.000 0.418 66 E N 0.478 120.678 120.200 0.001 0.000 2.152 66 E HA -0.204 4.145 4.350 -0.000 0.000 0.192 66 E C 2.123 178.735 176.600 0.020 0.000 0.983 66 E CA 0.808 57.217 56.400 0.016 0.000 0.818 66 E CB -0.367 29.341 29.700 0.013 0.000 0.758 66 E HN 0.442 nan 8.360 nan 0.000 0.467 67 R N 0.152 120.661 120.500 0.014 0.000 2.115 67 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 67 R C 2.185 178.497 176.300 0.021 0.000 1.111 67 R CA 1.264 57.373 56.100 0.014 0.000 0.976 67 R CB -0.098 30.208 30.300 0.010 0.000 0.870 67 R HN 0.048 nan 8.270 nan 0.000 0.445 68 M N 0.863 120.479 119.600 0.028 0.000 2.200 68 M HA -0.028 4.452 4.480 -0.000 0.000 0.265 68 M C 1.448 177.789 176.300 0.067 0.000 1.066 68 M CA 1.713 57.038 55.300 0.042 0.000 1.127 68 M CB 0.173 32.800 32.600 0.045 0.000 1.379 68 M HN -0.025 nan 8.290 nan 0.000 0.420 69 K N -0.185 120.261 120.400 0.078 0.000 2.155 69 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 69 K C 1.445 178.090 176.600 0.074 0.000 1.052 69 K CA 1.253 57.618 56.287 0.130 0.000 0.948 69 K CB -0.230 32.350 32.500 0.133 0.000 0.728 69 K HN 0.370 nan 8.250 nan 0.000 0.448 70 D N 0.370 120.788 120.400 0.030 0.000 2.097 70 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 70 D C 1.842 178.121 176.300 -0.035 0.000 0.984 70 D CA 1.314 55.308 54.000 -0.011 0.000 0.826 70 D CB -0.346 40.452 40.800 -0.003 0.000 0.973 70 D HN 0.078 nan 8.370 nan 0.000 0.460 71 T N 1.231 115.781 114.554 -0.007 0.000 2.746 71 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 71 T C 2.175 176.867 174.700 -0.014 0.000 1.039 71 T CA 0.566 62.662 62.100 -0.006 0.000 1.142 71 T CB -0.170 68.706 68.868 0.014 0.000 0.866 71 T HN 0.113 nan 8.240 nan 0.000 0.444 72 L N 0.309 121.535 121.223 0.005 0.000 2.156 72 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 72 L C 2.812 179.576 176.870 -0.177 0.000 1.095 72 L CA 0.977 55.834 54.840 0.027 0.000 0.770 72 L CB -0.438 41.734 42.059 0.189 0.000 0.914 72 L HN 0.159 nan 8.230 nan 0.000 0.439 73 R N 0.531 120.759 120.500 -0.452 0.000 2.066 73 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 73 R C 2.219 178.347 176.300 -0.286 0.000 1.131 73 R CA 1.574 57.212 56.100 -0.771 0.000 0.955 73 R CB -0.178 29.724 30.300 -0.664 0.000 0.851 73 R HN 0.178 nan 8.270 nan 0.000 0.432 74 I N 0.928 121.398 120.570 -0.167 0.000 2.761 74 I HA 0.025 4.195 4.170 -0.000 0.000 0.261 74 I C 1.834 177.910 176.117 -0.070 0.000 1.198 74 I CA 0.796 62.037 61.300 -0.099 0.000 1.482 74 I CB 0.007 37.965 38.000 -0.070 0.000 1.100 74 I HN 0.277 nan 8.210 nan 0.000 0.445 75 A N -0.142 122.652 122.820 -0.043 0.000 1.873 75 A HA -0.258 4.062 4.320 -0.000 0.000 0.215 75 A C 2.342 179.926 177.584 -0.000 0.000 1.186 75 A CA 1.762 53.796 52.037 -0.005 0.000 0.616 75 A CB -1.301 17.721 19.000 0.036 0.000 0.823 75 A HN 0.547 nan 8.150 nan 0.000 0.442 76 Y N 0.775 121.017 120.300 -0.096 0.000 2.128 76 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 76 Y C 1.877 177.725 175.900 -0.088 0.000 1.154 76 Y CA 1.988 60.034 58.100 -0.091 0.000 1.149 76 Y CB -0.457 37.944 38.460 -0.098 0.000 0.976 76 Y HN 0.195 nan 8.280 nan 0.000 0.505 77 L N -0.224 120.804 121.223 -0.325 0.000 2.201 77 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 77 L C 2.283 178.982 176.870 -0.286 0.000 1.105 77 L CA 1.726 56.337 54.840 -0.382 0.000 0.775 77 L CB -0.819 41.144 42.059 -0.160 0.000 0.913 77 L HN 0.409 nan 8.230 nan 0.000 0.440 78 T N -4.453 109.984 114.554 -0.194 0.000 3.081 78 T HA 0.022 4.372 4.350 -0.000 0.000 0.255 78 T C 0.665 175.290 174.700 -0.124 0.000 1.113 78 T CA -0.044 61.978 62.100 -0.129 0.000 1.082 78 T CB -0.005 68.816 68.868 -0.078 0.000 0.939 78 T HN 0.382 nan 8.240 nan 0.000 0.506 79 E N 0.391 120.494 120.200 -0.162 0.000 2.553 79 E HA -0.145 4.205 4.350 -0.000 0.000 0.264 79 E C 0.040 176.619 176.600 -0.035 0.000 1.068 79 E CA 0.103 56.438 56.400 -0.108 0.000 0.774 79 E CB -2.089 27.550 29.700 -0.101 0.000 1.349 79 E HN 0.804 nan 8.360 nan 0.000 0.404 80 A N 1.061 123.870 122.820 -0.019 0.000 2.363 80 A HA 0.306 4.626 4.320 -0.000 0.000 0.270 80 A C 0.222 177.839 177.584 0.054 0.000 1.121 80 A CA -0.216 51.828 52.037 0.013 0.000 0.800 80 A CB 1.084 20.089 19.000 0.007 0.000 1.052 80 A HN 0.068 nan 8.150 nan 0.000 0.493 81 K N 2.154 122.589 120.400 0.057 0.000 2.412 81 K HA 0.293 4.613 4.320 -0.000 0.000 0.284 81 K C -0.314 176.342 176.600 0.095 0.000 1.046 81 K CA -0.022 56.316 56.287 0.085 0.000 0.999 81 K CB -0.027 32.509 32.500 0.060 0.000 0.941 81 K HN 0.586 nan 8.250 nan 0.000 0.474 82 V N 5.681 125.687 119.914 0.153 0.000 2.385 82 V HA 0.134 4.254 4.120 -0.000 0.000 0.269 82 V C 1.789 177.925 176.094 0.069 0.000 1.043 82 V CA -0.042 62.340 62.300 0.136 0.000 0.906 82 V CB 0.960 32.938 31.823 0.258 0.000 0.995 82 V HN 1.029 nan 8.190 nan 0.000 0.467 83 E N 4.729 124.946 120.200 0.029 0.000 2.007 83 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 83 E C 0.845 177.423 176.600 -0.037 0.000 0.999 83 E CA 1.768 58.167 56.400 -0.002 0.000 0.811 83 E CB 0.192 29.889 29.700 -0.005 0.000 0.762 83 E HN 0.736 nan 8.360 nan 0.000 0.450 84 K N -0.131 120.241 120.400 -0.047 0.000 2.512 84 K HA 0.619 4.939 4.320 -0.000 0.000 0.263 84 K C -1.286 175.251 176.600 -0.105 0.000 0.966 84 K CA -0.576 55.662 56.287 -0.082 0.000 0.851 84 K CB 1.177 33.636 32.500 -0.068 0.000 1.395 84 K HN 0.153 nan 8.250 nan 0.000 0.440 85 L N 0.861 121.987 121.223 -0.160 0.000 2.385 85 L HA 0.544 4.884 4.340 -0.000 0.000 0.273 85 L C -0.167 176.593 176.870 -0.183 0.000 0.990 85 L CA -1.170 53.549 54.840 -0.202 0.000 0.821 85 L CB 2.012 43.834 42.059 -0.394 0.000 1.279 85 L HN 0.865 nan 8.230 nan 0.000 0.412 86 c N 5.148 123.635 118.600 -0.188 0.000 2.415 86 c HA 0.728 5.298 4.570 -0.000 0.000 0.369 86 c C 0.174 174.093 174.090 -0.286 0.000 1.279 86 c CA -0.401 55.789 56.329 -0.233 0.000 1.886 86 c CB -0.108 42.253 42.510 -0.249 0.000 2.468 86 c HN 0.619 nan 8.230 nan 0.000 0.553 87 V N 4.974 124.734 119.914 -0.257 0.000 2.841 87 V HA 0.620 4.740 4.120 -0.000 0.000 0.310 87 V C -0.690 175.281 176.094 -0.205 0.000 1.090 87 V CA -0.932 61.275 62.300 -0.155 0.000 0.930 87 V CB 1.495 33.413 31.823 0.157 0.000 1.014 87 V HN 0.939 nan 8.190 nan 0.000 0.425 88 W N 4.507 125.821 121.300 0.023 0.000 2.469 88 W HA 0.234 4.894 4.660 -0.000 0.000 0.321 88 W C 1.330 177.821 176.519 -0.047 0.000 1.415 88 W CA 0.189 57.535 57.345 0.001 0.000 1.308 88 W CB 0.332 29.811 29.460 0.032 0.000 1.368 88 W HN 0.956 nan 8.180 nan 0.000 0.546 89 N N 1.583 120.269 118.700 -0.024 0.000 2.461 89 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 89 N C 0.825 176.323 175.510 -0.020 0.000 1.134 89 N CA 0.473 53.299 53.050 -0.373 0.000 0.878 89 N CB -0.277 37.931 38.487 -0.464 0.000 0.972 89 N HN 0.583 nan 8.380 nan 0.000 0.456 90 N N 0.085 118.859 118.700 0.123 0.000 2.515 90 N HA -0.042 4.697 4.740 -0.000 0.000 0.185 90 N C 0.386 175.984 175.510 0.146 0.000 1.109 90 N CA 0.065 53.191 53.050 0.126 0.000 0.903 90 N CB 0.056 38.601 38.487 0.098 0.000 0.969 90 N HN 0.156 nan 8.380 nan 0.000 0.450 91 K N 0.655 121.187 120.400 0.219 0.000 2.221 91 K HA 0.495 4.815 4.320 -0.000 0.000 0.243 91 K C -0.697 176.058 176.600 0.257 0.000 0.968 91 K CA -0.579 55.825 56.287 0.195 0.000 0.846 91 K CB 1.286 nan 32.500 nan 0.000 1.141 91 K HN 0.135 nan 8.250 nan 0.000 0.434 92 T N 3.799 118.434 114.554 0.135 0.000 2.833 92 T HA 0.535 4.885 4.350 -0.000 0.000 0.297 92 T C -2.173 172.540 174.700 0.022 0.000 1.015 92 T CA -1.081 61.054 62.100 0.058 0.000 0.963 92 T CB 1.199 70.081 68.868 0.023 0.000 0.955 92 T HN 0.708 nan 8.240 nan 0.000 0.449 93 P HA 0.264 nan 4.420 nan 0.000 0.274 93 P C -0.488 176.892 177.300 0.133 0.000 1.256 93 P CA -0.634 62.430 63.100 -0.059 0.000 0.795 93 P CB 0.502 32.142 31.700 -0.099 0.000 1.038 94 H N -0.636 118.545 119.070 0.184 0.000 2.964 94 H HA 0.274 4.830 4.556 -0.000 0.000 0.328 94 H C 0.523 176.077 175.328 0.377 0.000 1.030 94 H CA -0.191 56.046 56.048 0.316 0.000 1.445 94 H CB -0.294 29.729 29.762 0.435 0.000 1.449 94 H HN 0.480 nan 8.280 nan 0.000 0.581 95 A N 4.516 127.634 122.820 0.496 0.000 2.354 95 A HA 0.356 4.676 4.320 -0.000 0.000 0.269 95 A C 0.472 178.338 177.584 0.469 0.000 1.109 95 A CA -0.618 51.699 52.037 0.466 0.000 0.800 95 A CB 0.114 19.394 19.000 0.466 0.000 1.045 95 A HN 0.717 nan 8.150 nan 0.000 0.489 96 I N 2.351 123.125 120.570 0.340 0.000 2.337 96 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 96 I C 1.281 177.473 176.117 0.126 0.000 1.046 96 I CA -0.020 61.372 61.300 0.152 0.000 1.324 96 I CB 1.475 39.541 38.000 0.111 0.000 1.409 96 I HN 0.793 nan 8.210 nan 0.000 0.494 97 A N 5.456 128.111 122.820 -0.275 0.000 1.997 97 A HA 0.652 4.972 4.320 -0.000 0.000 0.212 97 A C 0.933 178.364 177.584 -0.256 0.000 1.178 97 A CA 0.887 52.604 52.037 -0.534 0.000 0.698 97 A CB 0.179 18.336 19.000 -1.404 0.000 0.842 97 A HN 0.761 nan 8.150 nan 0.000 0.458 98 A N -1.424 121.272 122.820 -0.206 0.000 2.601 98 A HA 0.666 4.986 4.320 -0.000 0.000 0.291 98 A C -1.373 176.154 177.584 -0.095 0.000 1.075 98 A CA -0.182 51.781 52.037 -0.123 0.000 0.671 98 A CB 0.528 19.451 19.000 -0.128 0.000 1.277 98 A HN 0.733 nan 8.150 nan 0.000 0.417 99 I N 0.863 121.400 120.570 -0.056 0.000 2.656 99 I HA 0.634 4.804 4.170 -0.000 0.000 0.292 99 I C -0.583 175.521 176.117 -0.023 0.000 1.144 99 I CA -0.275 61.003 61.300 -0.036 0.000 1.038 99 I CB 2.250 40.250 38.000 0.000 0.000 1.244 99 I HN 0.944 nan 8.210 nan 0.000 0.420 100 S N 7.265 122.952 115.700 -0.021 0.000 2.503 100 S HA 0.767 5.237 4.470 -0.000 0.000 0.301 100 S C -0.801 173.803 174.600 0.005 0.000 1.087 100 S CA -0.867 57.326 58.200 -0.011 0.000 1.042 100 S CB 2.012 65.200 63.200 -0.020 0.000 1.043 100 S HN 0.631 nan 8.310 nan 0.000 0.489 101 M N 2.166 121.772 119.600 0.011 0.000 2.395 101 M HA 0.733 5.213 4.480 -0.000 0.000 0.307 101 M C -0.802 175.507 176.300 0.014 0.000 1.091 101 M CA -0.571 54.741 55.300 0.021 0.000 0.919 101 M CB 2.432 35.047 32.600 0.025 0.000 1.662 101 M HN 0.975 nan 8.290 nan 0.000 0.440 102 A N 2.753 125.583 122.820 0.017 0.000 2.488 102 A HA 0.637 4.957 4.320 -0.000 0.000 0.298 102 A C -0.623 176.969 177.584 0.015 0.000 1.044 102 A CA -0.979 51.065 52.037 0.012 0.000 0.693 102 A CB 1.155 20.159 19.000 0.007 0.000 1.272 102 A HN 0.863 nan 8.150 nan 0.000 0.402 103 N N 0.000 118.706 118.700 0.011 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.056 53.050 0.011 0.000 0.885 103 N CB 0.000 38.491 38.487 0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667