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 1z8u_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALLKANKDLI SAGLKEFSVL LNQQVFNDAL VSEEDMVTVV EDWMNFYINY DATA SEQUENCE YRQQVTGEPQ ERDKALQELR QELNTLANPF LAKYRDFLKS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.016 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 3 L N -2.509 118.703 121.223 -0.019 0.000 2.388 3 L HA 0.725 5.065 4.340 -0.001 0.000 0.209 3 L C 0.327 177.184 176.870 -0.022 0.000 1.061 3 L CA 0.402 55.229 54.840 -0.021 0.000 0.834 3 L CB -0.572 41.471 42.059 -0.026 0.000 1.029 3 L HN 0.534 nan 8.230 nan 0.000 0.473 4 L N 0.452 121.661 121.223 -0.023 0.000 5.004 4 L HA 0.006 4.345 4.340 -0.001 0.000 0.245 4 L C 0.452 177.308 176.870 -0.025 0.000 1.084 4 L CA -0.229 54.597 54.840 -0.022 0.000 0.970 4 L CB 0.711 42.756 42.059 -0.024 0.000 1.692 4 L HN -0.106 nan 8.230 nan 0.000 0.407 5 K N 1.963 122.351 120.400 -0.020 0.000 2.360 5 K HA -0.029 4.290 4.320 -0.001 0.000 0.201 5 K C 1.394 177.981 176.600 -0.023 0.000 1.046 5 K CA 1.957 58.232 56.287 -0.020 0.000 0.940 5 K CB 0.075 32.566 32.500 -0.015 0.000 0.748 5 K HN 0.654 nan 8.250 nan 0.000 0.465 6 A N 0.666 123.471 122.820 -0.025 0.000 1.843 6 A HA -0.045 4.275 4.320 -0.001 0.000 0.213 6 A C 1.624 179.185 177.584 -0.040 0.000 1.239 6 A CA 1.107 53.128 52.037 -0.026 0.000 0.606 6 A CB -0.467 18.519 19.000 -0.023 0.000 0.903 6 A HN 0.296 nan 8.150 nan 0.000 0.455 7 N N 0.074 118.746 118.700 -0.046 0.000 2.443 7 N HA -0.134 4.606 4.740 -0.001 0.000 0.184 7 N C 1.420 176.882 175.510 -0.080 0.000 1.037 7 N CA 1.347 54.357 53.050 -0.068 0.000 0.896 7 N CB -0.210 38.242 38.487 -0.059 0.000 0.959 7 N HN 0.465 nan 8.380 nan 0.000 0.442 8 K N 1.547 121.912 120.400 -0.059 0.000 2.057 8 K HA -0.073 4.247 4.320 -0.001 0.000 0.207 8 K C 1.132 177.694 176.600 -0.065 0.000 1.049 8 K CA 1.372 57.625 56.287 -0.056 0.000 0.931 8 K CB -0.038 32.439 32.500 -0.038 0.000 0.714 8 K HN 0.086 nan 8.250 nan 0.000 0.440 9 D N -0.166 120.199 120.400 -0.058 0.000 2.213 9 D HA -0.101 4.539 4.640 -0.001 0.000 0.205 9 D C 1.869 178.117 176.300 -0.087 0.000 0.961 9 D CA 0.543 54.511 54.000 -0.054 0.000 0.853 9 D CB -0.079 40.703 40.800 -0.031 0.000 0.967 9 D HN 0.096 nan 8.370 nan 0.000 0.496 10 L N 1.496 122.649 121.223 -0.117 0.000 2.013 10 L HA -0.168 4.172 4.340 -0.001 0.000 0.212 10 L C 2.291 178.920 176.870 -0.402 0.000 1.073 10 L CA 1.398 56.110 54.840 -0.212 0.000 0.753 10 L CB -0.442 41.500 42.059 -0.195 0.000 0.890 10 L HN -0.034 nan 8.230 nan 0.000 0.432 11 I N -1.779 118.605 120.570 -0.310 0.000 2.361 11 I HA -0.284 3.885 4.170 -0.001 0.000 0.251 11 I C 2.576 178.580 176.117 -0.188 0.000 1.133 11 I CA 1.345 62.470 61.300 -0.291 0.000 1.413 11 I CB -0.433 37.463 38.000 -0.173 0.000 1.073 11 I HN 0.275 nan 8.210 nan 0.000 0.424 12 S N 0.340 115.965 115.700 -0.126 0.000 2.387 12 S HA -0.059 4.411 4.470 -0.001 0.000 0.226 12 S C 2.208 176.792 174.600 -0.026 0.000 1.026 12 S CA 1.154 59.319 58.200 -0.059 0.000 0.972 12 S CB -0.074 63.103 63.200 -0.038 0.000 0.814 12 S HN 0.476 nan 8.310 nan 0.000 0.477 13 A N 0.994 123.790 122.820 -0.040 0.000 1.877 13 A HA 0.101 4.420 4.320 -0.001 0.000 0.216 13 A C 2.320 179.991 177.584 0.145 0.000 1.186 13 A CA 1.775 53.842 52.037 0.049 0.000 0.620 13 A CB -1.613 17.433 19.000 0.076 0.000 0.822 13 A HN 0.590 nan 8.150 nan 0.000 0.443 14 G N -0.481 108.377 108.800 0.096 0.000 2.448 14 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.219 14 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.219 14 G C 1.448 176.563 174.900 0.357 0.000 1.127 14 G CA 1.011 46.368 45.100 0.429 0.000 0.766 14 G HN 0.445 nan 8.290 nan 0.000 0.552 15 L N -0.565 120.742 121.223 0.141 0.000 2.341 15 L HA 0.158 4.498 4.340 -0.001 0.000 0.214 15 L C 2.657 179.620 176.870 0.155 0.000 1.115 15 L CA 0.728 55.639 54.840 0.119 0.000 0.820 15 L CB -0.118 41.961 42.059 0.034 0.000 0.944 15 L HN 0.170 nan 8.230 nan 0.000 0.452 16 K N 0.670 121.150 120.400 0.134 0.000 2.067 16 K HA -0.115 4.204 4.320 -0.001 0.000 0.203 16 K C 1.879 178.554 176.600 0.125 0.000 1.048 16 K CA 0.986 57.334 56.287 0.101 0.000 0.954 16 K CB 0.161 32.705 32.500 0.073 0.000 0.737 16 K HN 0.228 nan 8.250 nan 0.000 0.444 17 E N -0.132 120.187 120.200 0.198 0.000 2.118 17 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 17 E C 1.742 178.500 176.600 0.264 0.000 0.992 17 E CA 1.215 57.751 56.400 0.227 0.000 0.804 17 E CB -0.169 29.706 29.700 0.291 0.000 0.741 17 E HN 0.260 nan 8.360 nan 0.000 0.458 18 F N 1.096 121.110 119.950 0.106 0.000 2.234 18 F HA -0.122 4.404 4.527 -0.002 0.000 0.299 18 F C 2.204 177.906 175.800 -0.164 0.000 1.087 18 F CA 1.015 58.899 58.000 -0.194 0.000 1.340 18 F CB 0.064 38.821 39.000 -0.405 0.000 1.031 18 F HN -0.154 nan 8.300 nan 0.000 0.500 19 S N -0.695 114.966 115.700 -0.065 0.000 2.377 19 S HA -0.130 4.339 4.470 -0.001 0.000 0.223 19 S C 2.241 176.744 174.600 -0.162 0.000 1.030 19 S CA 1.030 59.152 58.200 -0.130 0.000 0.970 19 S CB -0.515 62.678 63.200 -0.011 0.000 0.830 19 S HN 0.325 nan 8.310 nan 0.000 0.473 20 V N 2.220 122.072 119.914 -0.103 0.000 2.490 20 V HA -0.061 4.058 4.120 -0.001 0.000 0.250 20 V C 1.846 177.832 176.094 -0.180 0.000 1.061 20 V CA 1.336 63.574 62.300 -0.103 0.000 1.064 20 V CB -0.418 31.372 31.823 -0.055 0.000 0.670 20 V HN 0.483 nan 8.190 nan 0.000 0.461 21 L N -0.658 120.405 121.223 -0.267 0.000 1.976 21 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 21 L C 2.465 179.025 176.870 -0.516 0.000 1.071 21 L CA 2.413 56.999 54.840 -0.423 0.000 0.746 21 L CB -0.350 41.375 42.059 -0.556 0.000 0.890 21 L HN 0.335 nan 8.230 nan 0.000 0.432 22 L N -0.052 120.781 121.223 -0.650 0.000 2.017 22 L HA -0.262 4.078 4.340 -0.001 0.000 0.208 22 L C 2.299 179.068 176.870 -0.167 0.000 1.073 22 L CA 1.301 55.780 54.840 -0.603 0.000 0.745 22 L CB -0.820 40.818 42.059 -0.701 0.000 0.894 22 L HN 0.394 nan 8.230 nan 0.000 0.432 23 N N 0.405 119.018 118.700 -0.145 0.000 2.381 23 N HA -0.192 4.547 4.740 -0.001 0.000 0.182 23 N C 1.730 177.196 175.510 -0.073 0.000 1.025 23 N CA 1.136 54.145 53.050 -0.069 0.000 0.888 23 N CB -0.196 38.251 38.487 -0.067 0.000 0.965 23 N HN 0.624 nan 8.380 nan 0.000 0.438 24 Q N -0.165 119.579 119.800 -0.093 0.000 2.403 24 Q HA 0.072 4.412 4.340 -0.001 0.000 0.203 24 Q C -0.174 175.802 176.000 -0.040 0.000 0.932 24 Q CA 0.139 55.898 55.803 -0.074 0.000 0.945 24 Q CB 0.084 28.770 28.738 -0.087 0.000 1.045 24 Q HN 0.100 nan 8.270 nan 0.000 0.511 25 Q N 1.988 121.793 119.800 0.008 0.000 2.289 25 Q HA 0.120 4.459 4.340 -0.001 0.000 0.273 25 Q C -0.271 175.743 176.000 0.023 0.000 1.029 25 Q CA 0.114 55.990 55.803 0.122 0.000 0.896 25 Q CB 1.445 30.436 28.738 0.421 0.000 1.182 25 Q HN 0.275 nan 8.270 nan 0.000 0.385 26 V N 0.980 120.938 119.914 0.073 0.000 2.277 26 V HA 0.177 4.297 4.120 -0.001 0.000 0.269 26 V C 0.958 177.139 176.094 0.146 0.000 1.036 26 V CA -0.624 61.689 62.300 0.022 0.000 0.821 26 V CB -0.328 31.516 31.823 0.035 0.000 1.052 26 V HN 0.508 nan 8.190 nan 0.000 0.462 27 F N 2.219 122.054 119.950 -0.192 0.000 2.147 27 F HA -0.137 4.389 4.527 -0.001 0.000 0.301 27 F C 2.197 177.897 175.800 -0.167 0.000 1.084 27 F CA 1.509 59.260 58.000 -0.415 0.000 1.268 27 F CB -0.936 37.253 39.000 -1.352 0.000 1.009 27 F HN 0.526 nan 8.300 nan 0.000 0.486 28 N N 0.307 119.129 118.700 0.204 0.000 2.585 28 N HA -0.122 4.617 4.740 -0.001 0.000 0.188 28 N C -0.133 175.521 175.510 0.240 0.000 1.102 28 N CA 0.888 54.143 53.050 0.342 0.000 0.920 28 N CB -0.274 38.366 38.487 0.254 0.000 0.963 28 N HN 0.332 nan 8.380 nan 0.000 0.447 29 D N -0.786 119.736 120.400 0.203 0.000 3.010 29 D HA 0.281 4.920 4.640 -0.001 0.000 0.347 29 D C 0.522 176.927 176.300 0.176 0.000 1.340 29 D CA -0.092 54.005 54.000 0.163 0.000 0.858 29 D CB 0.811 41.684 40.800 0.123 0.000 1.111 29 D HN 0.066 nan 8.370 nan 0.000 0.482 30 A N -0.195 122.752 122.820 0.212 0.000 1.988 30 A HA 0.183 4.502 4.320 -0.001 0.000 0.198 30 A C 1.557 179.239 177.584 0.163 0.000 1.507 30 A CA 0.033 52.189 52.037 0.199 0.000 0.901 30 A CB -0.092 19.090 19.000 0.304 0.000 1.007 30 A HN 0.286 nan 8.150 nan 0.000 0.502 31 L N -0.682 120.647 121.223 0.177 0.000 4.396 31 L HA -0.210 4.130 4.340 -0.001 0.000 0.440 31 L C 0.512 177.443 176.870 0.102 0.000 1.113 31 L CA 0.460 55.373 54.840 0.121 0.000 0.975 31 L CB -1.791 40.319 42.059 0.086 0.000 1.852 31 L HN 0.360 nan 8.230 nan 0.000 1.048 32 V N -0.003 119.988 119.914 0.130 0.000 2.617 32 V HA 0.531 4.651 4.120 -0.001 0.000 0.298 32 V C 0.940 177.115 176.094 0.134 0.000 1.048 32 V CA 0.162 62.513 62.300 0.085 0.000 0.964 32 V CB 2.044 33.879 31.823 0.019 0.000 1.004 32 V HN 0.343 nan 8.190 nan 0.000 0.466 33 S N 3.554 119.301 115.700 0.079 0.000 2.608 33 S HA 0.168 4.638 4.470 -0.001 0.000 0.261 33 S C 1.089 175.765 174.600 0.126 0.000 1.314 33 S CA 0.570 58.821 58.200 0.085 0.000 0.992 33 S CB 0.815 64.037 63.200 0.037 0.000 0.935 33 S HN 0.936 nan 8.310 nan 0.000 0.564 34 E N 0.375 120.652 120.200 0.127 0.000 2.110 34 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 34 E C 1.864 178.500 176.600 0.059 0.000 0.988 34 E CA 1.352 57.840 56.400 0.146 0.000 0.804 34 E CB -0.202 29.550 29.700 0.086 0.000 0.745 34 E HN 0.855 nan 8.360 nan 0.000 0.458 35 E N 0.033 120.252 120.200 0.032 0.000 2.058 35 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 35 E C 1.528 178.118 176.600 -0.018 0.000 0.997 35 E CA 1.592 57.995 56.400 0.006 0.000 0.801 35 E CB 0.096 29.799 29.700 0.004 0.000 0.746 35 E HN 0.330 nan 8.360 nan 0.000 0.450 36 D N 0.001 120.387 120.400 -0.024 0.000 2.234 36 D HA -0.115 4.525 4.640 -0.001 0.000 0.205 36 D C 1.869 178.097 176.300 -0.120 0.000 0.962 36 D CA 0.521 54.485 54.000 -0.061 0.000 0.855 36 D CB -0.138 40.633 40.800 -0.048 0.000 0.951 36 D HN 0.194 nan 8.370 nan 0.000 0.500 37 M N 0.922 120.446 119.600 -0.127 0.000 2.213 37 M HA -0.112 4.368 4.480 -0.001 0.000 0.263 37 M C 1.775 177.954 176.300 -0.202 0.000 1.062 37 M CA 1.072 56.218 55.300 -0.257 0.000 1.105 37 M CB -0.334 32.004 32.600 -0.437 0.000 1.385 37 M HN -0.204 nan 8.290 nan 0.000 0.417 38 V N -0.359 119.493 119.914 -0.104 0.000 2.307 38 V HA -0.268 3.851 4.120 -0.001 0.000 0.245 38 V C 2.218 178.251 176.094 -0.103 0.000 1.045 38 V CA 2.277 64.540 62.300 -0.063 0.000 1.024 38 V CB -1.301 30.512 31.823 -0.018 0.000 0.651 38 V HN 0.531 nan 8.190 nan 0.000 0.449 39 T N 0.020 114.506 114.554 -0.112 0.000 2.652 39 T HA -0.208 4.142 4.350 -0.001 0.000 0.267 39 T C 1.958 176.527 174.700 -0.218 0.000 1.039 39 T CA 1.822 63.850 62.100 -0.121 0.000 1.153 39 T CB -0.352 68.457 68.868 -0.098 0.000 0.863 39 T HN 0.239 nan 8.240 nan 0.000 0.428 40 V N 1.240 120.951 119.914 -0.339 0.000 2.231 40 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 40 V C 2.694 178.246 176.094 -0.902 0.000 1.054 40 V CA 1.762 63.670 62.300 -0.653 0.000 1.015 40 V CB -0.798 30.549 31.823 -0.795 0.000 0.638 40 V HN 0.330 nan 8.190 nan 0.000 0.444 41 V N -0.536 118.984 119.914 -0.657 0.000 2.332 41 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 41 V C 2.595 178.680 176.094 -0.016 0.000 1.055 41 V CA 2.091 64.223 62.300 -0.280 0.000 1.038 41 V CB -0.681 31.137 31.823 -0.008 0.000 0.651 41 V HN 0.550 nan 8.190 nan 0.000 0.450 42 E N -0.019 120.151 120.200 -0.050 0.000 2.153 42 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 42 E C 1.947 178.584 176.600 0.062 0.000 0.988 42 E CA 1.235 57.648 56.400 0.021 0.000 0.811 42 E CB -0.227 29.473 29.700 0.000 0.000 0.746 42 E HN 0.607 nan 8.360 nan 0.000 0.466 43 D N -0.628 119.769 120.400 -0.006 0.000 2.117 43 D HA -0.159 4.481 4.640 -0.001 0.000 0.198 43 D C 1.678 178.173 176.300 0.326 0.000 0.982 43 D CA 0.601 54.650 54.000 0.081 0.000 0.828 43 D CB -0.338 40.442 40.800 -0.033 0.000 0.967 43 D HN 0.293 nan 8.370 nan 0.000 0.464 44 W N 0.722 122.151 121.300 0.215 0.000 2.363 44 W HA 0.017 4.675 4.660 -0.003 0.000 0.296 44 W C 2.292 179.046 176.519 0.392 0.000 1.212 44 W CA 0.438 58.011 57.345 0.380 0.000 1.260 44 W CB -0.960 28.677 29.460 0.296 0.000 1.131 44 W HN 0.086 nan 8.180 nan 0.000 0.530 45 M N -0.483 119.356 119.600 0.399 0.000 2.193 45 M HA -0.145 4.334 4.480 -0.001 0.000 0.265 45 M C 1.757 178.167 176.300 0.183 0.000 1.071 45 M CA 1.402 56.775 55.300 0.122 0.000 1.140 45 M CB -0.847 31.739 32.600 -0.023 0.000 1.369 45 M HN 0.010 nan 8.290 nan 0.000 0.423 46 N N 0.433 119.256 118.700 0.205 0.000 2.061 46 N HA -0.222 4.518 4.740 -0.001 0.000 0.193 46 N C 1.689 177.360 175.510 0.268 0.000 1.030 46 N CA 1.563 54.725 53.050 0.187 0.000 0.856 46 N CB -0.318 38.267 38.487 0.163 0.000 1.023 46 N HN 0.250 nan 8.380 nan 0.000 0.424 47 F N 1.034 121.117 119.950 0.222 0.000 2.043 47 F HA -0.359 4.168 4.527 0.001 0.000 0.297 47 F C 1.999 177.947 175.800 0.248 0.000 1.118 47 F CA 1.437 59.575 58.000 0.229 0.000 1.202 47 F CB -0.336 38.841 39.000 0.295 0.000 0.965 47 F HN 0.038 nan 8.300 nan 0.000 0.482 48 Y N 0.945 121.020 120.300 -0.375 0.000 2.181 48 Y HA -0.229 4.320 4.550 -0.000 0.000 0.288 48 Y C 2.366 178.231 175.900 -0.058 0.000 1.146 48 Y CA 1.780 59.649 58.100 -0.385 0.000 1.164 48 Y CB -0.792 37.580 38.460 -0.147 0.000 0.982 48 Y HN 0.136 nan 8.280 nan 0.000 0.515 49 I N 0.100 120.772 120.570 0.169 0.000 2.142 49 I HA -0.374 3.796 4.170 -0.001 0.000 0.240 49 I C 1.812 177.985 176.117 0.094 0.000 1.078 49 I CA 1.850 63.230 61.300 0.133 0.000 1.343 49 I CB -0.561 37.493 38.000 0.090 0.000 1.046 49 I HN 0.303 nan 8.210 nan 0.000 0.405 50 N N -0.444 118.313 118.700 0.094 0.000 2.364 50 N HA -0.238 4.502 4.740 -0.001 0.000 0.183 50 N C 1.788 177.330 175.510 0.053 0.000 1.022 50 N CA 0.942 54.042 53.050 0.083 0.000 0.883 50 N CB -0.115 38.450 38.487 0.129 0.000 0.965 50 N HN 0.438 nan 8.380 nan 0.000 0.438 51 Y N 0.550 120.752 120.300 -0.164 0.000 2.138 51 Y HA -0.166 4.383 4.550 -0.001 0.000 0.286 51 Y C 1.534 177.271 175.900 -0.270 0.000 1.115 51 Y CA 1.150 59.059 58.100 -0.317 0.000 1.105 51 Y CB -0.287 37.737 38.460 -0.726 0.000 1.004 51 Y HN -0.075 nan 8.280 nan 0.000 0.494 52 Y N 0.987 121.119 120.300 -0.280 0.000 2.680 52 Y HA -0.088 4.462 4.550 0.001 0.000 0.303 52 Y C 2.367 178.140 175.900 -0.212 0.000 1.166 52 Y CA 1.066 58.971 58.100 -0.325 0.000 1.344 52 Y CB -0.552 37.837 38.460 -0.120 0.000 1.002 52 Y HN 0.177 nan 8.280 nan 0.000 0.537 53 R N 0.120 120.600 120.500 -0.033 0.000 2.237 53 R HA -0.105 4.234 4.340 -0.001 0.000 0.219 53 R C 1.359 177.623 176.300 -0.060 0.000 1.080 53 R CA 1.035 57.122 56.100 -0.021 0.000 0.995 53 R CB 0.158 30.456 30.300 -0.004 0.000 0.875 53 R HN 0.184 nan 8.270 nan 0.000 0.462 54 Q N -0.869 118.851 119.800 -0.133 0.000 2.319 54 Q HA 0.074 4.414 4.340 -0.001 0.000 0.209 54 Q C 1.055 176.965 176.000 -0.151 0.000 0.884 54 Q CA 0.366 56.088 55.803 -0.136 0.000 0.938 54 Q CB 0.942 29.583 28.738 -0.162 0.000 1.098 54 Q HN 0.356 nan 8.270 nan 0.000 0.517 55 Q N 0.300 120.003 119.800 -0.161 0.000 2.373 55 Q HA 0.098 4.438 4.340 -0.001 0.000 0.210 55 Q C 0.956 176.937 176.000 -0.032 0.000 0.913 55 Q CA 0.215 55.961 55.803 -0.095 0.000 0.911 55 Q CB 0.212 28.929 28.738 -0.035 0.000 1.040 55 Q HN 0.275 nan 8.270 nan 0.000 0.521 56 V N 0.817 120.717 119.914 -0.023 0.000 2.763 56 V HA 0.307 4.427 4.120 -0.001 0.000 0.306 56 V C 0.337 176.414 176.094 -0.029 0.000 1.059 56 V CA -0.059 62.225 62.300 -0.027 0.000 1.138 56 V CB 0.526 32.335 31.823 -0.023 0.000 0.940 56 V HN 0.112 nan 8.190 nan 0.000 0.489 57 T N 2.521 117.058 114.554 -0.028 0.000 2.908 57 T HA 0.828 5.178 4.350 -0.001 0.000 0.290 57 T C 0.062 174.749 174.700 -0.021 0.000 1.034 57 T CA 0.746 62.832 62.100 -0.024 0.000 1.010 57 T CB 1.204 70.059 68.868 -0.022 0.000 1.068 57 T HN 2.485 nan 8.240 nan 0.000 0.481 58 G N 2.543 111.332 108.800 -0.018 0.000 2.297 58 G HA2 0.123 4.082 3.960 -0.001 0.000 0.209 58 G HA3 0.123 4.082 3.960 -0.001 0.000 0.209 58 G C -1.521 173.371 174.900 -0.014 0.000 1.267 58 G CA -0.615 44.476 45.100 -0.016 0.000 1.127 58 G HN 0.802 nan 8.290 nan 0.000 0.498 59 E N 0.838 121.031 120.200 -0.012 0.000 2.222 59 E HA 0.454 4.804 4.350 -0.001 0.000 0.272 59 E C -1.659 174.935 176.600 -0.010 0.000 0.982 59 E CA -1.556 54.838 56.400 -0.011 0.000 0.842 59 E CB 1.428 31.123 29.700 -0.009 0.000 1.144 59 E HN 0.091 nan 8.360 nan 0.000 0.397 60 P HA -0.312 nan 4.420 nan 0.000 0.219 60 P C 1.384 178.679 177.300 -0.008 0.000 1.158 60 P CA 1.937 65.033 63.100 -0.008 0.000 0.895 60 P CB 0.280 31.976 31.700 -0.006 0.000 0.792 61 Q N -0.148 119.647 119.800 -0.008 0.000 2.045 61 Q HA -0.268 4.071 4.340 -0.001 0.000 0.206 61 Q C 2.067 178.061 176.000 -0.010 0.000 0.991 61 Q CA 1.898 57.696 55.803 -0.008 0.000 0.851 61 Q CB -0.808 27.926 28.738 -0.008 0.000 0.911 61 Q HN 0.246 nan 8.270 nan 0.000 0.418 62 E N 0.443 120.636 120.200 -0.012 0.000 2.216 62 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 62 E C 2.087 178.676 176.600 -0.017 0.000 0.988 62 E CA 0.367 56.758 56.400 -0.015 0.000 0.834 62 E CB -0.055 29.635 29.700 -0.016 0.000 0.772 62 E HN 0.328 nan 8.360 nan 0.000 0.479 63 R N 0.708 121.199 120.500 -0.015 0.000 2.088 63 R HA -0.144 4.196 4.340 -0.001 0.000 0.232 63 R C 1.779 178.070 176.300 -0.014 0.000 1.136 63 R CA 2.103 58.194 56.100 -0.015 0.000 0.926 63 R CB -0.132 30.160 30.300 -0.013 0.000 0.837 63 R HN 0.091 nan 8.270 nan 0.000 0.429 64 D N 0.124 120.518 120.400 -0.010 0.000 2.218 64 D HA -0.182 4.458 4.640 -0.001 0.000 0.204 64 D C 1.649 177.942 176.300 -0.011 0.000 0.976 64 D CA 1.007 55.002 54.000 -0.008 0.000 0.853 64 D CB -0.075 40.721 40.800 -0.006 0.000 0.939 64 D HN 0.346 nan 8.370 nan 0.000 0.481 65 K N 0.964 121.355 120.400 -0.014 0.000 2.057 65 K HA -0.066 4.254 4.320 -0.001 0.000 0.206 65 K C 2.074 178.659 176.600 -0.024 0.000 1.050 65 K CA 1.056 57.333 56.287 -0.017 0.000 0.935 65 K CB 0.061 32.551 32.500 -0.017 0.000 0.715 65 K HN -0.018 nan 8.250 nan 0.000 0.439 66 A N 1.564 124.367 122.820 -0.028 0.000 1.877 66 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 66 A C 2.133 179.692 177.584 -0.042 0.000 1.186 66 A CA 1.280 53.292 52.037 -0.041 0.000 0.620 66 A CB -0.678 18.294 19.000 -0.047 0.000 0.822 66 A HN 0.303 nan 8.150 nan 0.000 0.443 67 L N -1.020 120.187 121.223 -0.026 0.000 1.989 67 L HA -0.285 4.055 4.340 -0.001 0.000 0.211 67 L C 2.916 179.775 176.870 -0.020 0.000 1.071 67 L CA 2.043 56.874 54.840 -0.014 0.000 0.749 67 L CB -0.730 41.331 42.059 0.002 0.000 0.890 67 L HN 0.556 nan 8.230 nan 0.000 0.431 68 Q N -0.041 119.748 119.800 -0.018 0.000 2.181 68 Q HA -0.274 4.065 4.340 -0.001 0.000 0.205 68 Q C 2.166 178.150 176.000 -0.028 0.000 0.980 68 Q CA 1.816 57.607 55.803 -0.019 0.000 0.862 68 Q CB 0.034 28.763 28.738 -0.014 0.000 0.905 68 Q HN 0.444 nan 8.270 nan 0.000 0.429 69 E N -0.388 119.792 120.200 -0.034 0.000 2.076 69 E HA -0.173 4.176 4.350 -0.001 0.000 0.190 69 E C 1.976 178.543 176.600 -0.055 0.000 0.979 69 E CA 0.699 57.074 56.400 -0.040 0.000 0.807 69 E CB -0.024 29.650 29.700 -0.042 0.000 0.761 69 E HN 0.340 nan 8.360 nan 0.000 0.454 70 L N 1.882 123.066 121.223 -0.065 0.000 1.955 70 L HA -0.228 4.111 4.340 -0.001 0.000 0.213 70 L C 2.592 179.405 176.870 -0.093 0.000 1.072 70 L CA 2.306 57.095 54.840 -0.085 0.000 0.755 70 L CB -0.732 41.282 42.059 -0.075 0.000 0.888 70 L HN 0.014 nan 8.230 nan 0.000 0.432 71 R N -1.087 119.370 120.500 -0.071 0.000 2.133 71 R HA -0.240 4.099 4.340 -0.001 0.000 0.247 71 R C 2.401 178.654 176.300 -0.079 0.000 1.151 71 R CA 1.853 57.905 56.100 -0.081 0.000 0.971 71 R CB -0.467 29.807 30.300 -0.042 0.000 0.866 71 R HN 0.577 nan 8.270 nan 0.000 0.447 72 Q N 0.145 119.912 119.800 -0.055 0.000 2.096 72 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 72 Q C 1.665 177.637 176.000 -0.048 0.000 0.982 72 Q CA 1.635 57.413 55.803 -0.040 0.000 0.850 72 Q CB 0.084 28.804 28.738 -0.029 0.000 0.901 72 Q HN 0.446 nan 8.270 nan 0.000 0.422 73 E N 0.215 120.375 120.200 -0.066 0.000 2.076 73 E HA -0.059 4.291 4.350 -0.001 0.000 0.190 73 E C 2.293 178.832 176.600 -0.102 0.000 0.979 73 E CA 0.328 56.690 56.400 -0.064 0.000 0.807 73 E CB -0.232 29.430 29.700 -0.063 0.000 0.761 73 E HN 0.353 nan 8.360 nan 0.000 0.454 74 L N 1.224 122.321 121.223 -0.211 0.000 2.079 74 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 74 L C 2.017 178.747 176.870 -0.233 0.000 1.081 74 L CA 1.253 55.826 54.840 -0.446 0.000 0.752 74 L CB -0.547 41.113 42.059 -0.665 0.000 0.896 74 L HN 0.177 nan 8.230 nan 0.000 0.433 75 N N -1.064 117.569 118.700 -0.112 0.000 2.188 75 N HA -0.147 4.593 4.740 -0.001 0.000 0.184 75 N C 1.596 177.133 175.510 0.046 0.000 1.018 75 N CA 1.534 54.578 53.050 -0.010 0.000 0.858 75 N CB -0.128 38.354 38.487 -0.008 0.000 0.989 75 N HN 0.283 nan 8.380 nan 0.000 0.426 76 T N 1.116 115.687 114.554 0.028 0.000 2.881 76 T HA -0.058 4.291 4.350 -0.001 0.000 0.270 76 T C 1.737 176.495 174.700 0.096 0.000 1.068 76 T CA 0.832 62.963 62.100 0.053 0.000 1.131 76 T CB -0.023 68.863 68.868 0.031 0.000 0.871 76 T HN 0.060 nan 8.240 nan 0.000 0.479 77 L N 0.605 121.907 121.223 0.131 0.000 2.168 77 L HA 0.354 4.694 4.340 -0.001 0.000 0.203 77 L C 2.755 179.786 176.870 0.269 0.000 1.078 77 L CA 0.985 55.947 54.840 0.202 0.000 0.780 77 L CB -1.062 41.170 42.059 0.287 0.000 0.939 77 L HN 0.171 nan 8.230 nan 0.000 0.451 78 A N -0.172 122.843 122.820 0.325 0.000 1.972 78 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 78 A C 2.113 179.885 177.584 0.313 0.000 1.169 78 A CA 1.620 53.864 52.037 0.345 0.000 0.635 78 A CB -0.591 18.600 19.000 0.318 0.000 0.810 78 A HN 0.479 nan 8.150 nan 0.000 0.446 79 N N 0.145 118.973 118.700 0.215 0.000 2.069 79 N HA -0.115 4.624 4.740 -0.001 0.000 0.191 79 N C -0.703 174.921 175.510 0.189 0.000 1.031 79 N CA 1.836 54.990 53.050 0.174 0.000 0.852 79 N CB -1.610 36.947 38.487 0.117 0.000 1.018 79 N HN 0.319 nan 8.380 nan 0.000 0.423 80 P HA -0.077 nan 4.420 nan 0.000 0.217 80 P C 1.454 178.894 177.300 0.232 0.000 1.150 80 P CA 0.664 63.869 63.100 0.176 0.000 0.832 80 P CB -0.116 31.677 31.700 0.154 0.000 0.787 81 F N 0.340 120.377 119.950 0.146 0.000 2.075 81 F HA -0.178 4.349 4.527 -0.001 0.000 0.297 81 F C 1.965 177.906 175.800 0.235 0.000 1.113 81 F CA 1.557 59.675 58.000 0.198 0.000 1.218 81 F CB -0.937 38.162 39.000 0.165 0.000 0.984 81 F HN -0.273 nan 8.300 nan 0.000 0.472 82 L N -0.091 121.320 121.223 0.315 0.000 2.079 82 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 82 L C 2.780 179.713 176.870 0.106 0.000 1.081 82 L CA 1.175 56.118 54.840 0.173 0.000 0.752 82 L CB -1.258 40.918 42.059 0.195 0.000 0.896 82 L HN 0.295 nan 8.230 nan 0.000 0.433 83 A N 0.056 122.946 122.820 0.116 0.000 1.877 83 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 83 A C 2.417 180.050 177.584 0.082 0.000 1.186 83 A CA 1.918 54.008 52.037 0.088 0.000 0.620 83 A CB -0.456 18.598 19.000 0.089 0.000 0.822 83 A HN 0.306 nan 8.150 nan 0.000 0.443 84 K N -1.771 118.696 120.400 0.111 0.000 2.032 84 K HA -0.213 4.106 4.320 -0.001 0.000 0.209 84 K C 1.951 178.666 176.600 0.191 0.000 1.048 84 K CA 1.878 58.264 56.287 0.165 0.000 0.927 84 K CB -0.381 32.234 32.500 0.191 0.000 0.712 84 K HN 0.553 nan 8.250 nan 0.000 0.441 85 Y N 1.049 121.265 120.300 -0.140 0.000 2.293 85 Y HA -0.188 4.361 4.550 -0.000 0.000 0.291 85 Y C 2.357 178.100 175.900 -0.262 0.000 1.137 85 Y CA 1.623 59.324 58.100 -0.665 0.000 1.202 85 Y CB -0.003 37.804 38.460 -1.088 0.000 0.990 85 Y HN 0.022 nan 8.280 nan 0.000 0.537 86 R N 0.596 121.058 120.500 -0.064 0.000 2.096 86 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 86 R C 0.991 177.241 176.300 -0.084 0.000 1.127 86 R CA 1.799 57.864 56.100 -0.057 0.000 0.968 86 R CB -0.467 29.844 30.300 0.018 0.000 0.861 86 R HN 0.286 nan 8.270 nan 0.000 0.440 87 D N -0.953 119.433 120.400 -0.022 0.000 2.519 87 D HA -0.044 4.596 4.640 -0.001 0.000 0.238 87 D C -0.082 176.250 176.300 0.054 0.000 1.192 87 D CA 0.075 54.081 54.000 0.010 0.000 0.835 87 D CB -0.076 40.753 40.800 0.048 0.000 0.975 87 D HN 0.213 nan 8.370 nan 0.000 0.490 88 F N -0.315 119.481 119.950 -0.257 0.000 2.728 88 F HA 0.247 4.773 4.527 -0.001 0.000 0.314 88 F C 1.071 176.700 175.800 -0.285 0.000 1.094 88 F CA -0.289 57.546 58.000 -0.274 0.000 1.217 88 F CB 0.234 38.934 39.000 -0.500 0.000 1.056 88 F HN 0.081 nan 8.300 nan 0.000 0.577 89 L N 1.026 122.092 121.223 -0.262 0.000 2.062 89 L HA 0.066 4.406 4.340 -0.001 0.000 0.202 89 L C 2.497 179.241 176.870 -0.209 0.000 1.079 89 L CA 2.094 56.785 54.840 -0.248 0.000 0.755 89 L CB -1.096 40.860 42.059 -0.171 0.000 0.913 89 L HN 0.057 nan 8.230 nan 0.000 0.445 90 K N -0.239 120.074 120.400 -0.144 0.000 2.044 90 K HA -0.144 4.175 4.320 -0.001 0.000 0.210 90 K C 1.430 177.952 176.600 -0.130 0.000 1.049 90 K CA 1.330 57.551 56.287 -0.110 0.000 0.927 90 K CB -0.434 32.024 32.500 -0.071 0.000 0.713 90 K HN 0.445 nan 8.250 nan 0.000 0.443 91 S N 0.000 115.612 115.700 -0.147 0.000 2.498 91 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 91 S CA 0.000 58.109 58.200 -0.152 0.000 1.107 91 S CB 0.000 63.138 63.200 -0.103 0.000 0.593 91 S HN 0.000 nan 8.310 nan 0.000 0.517