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 1zt9_1_E DATA FIRST_RESID 5 DATA SEQUENCE SPYSAAMAEQ RHQEWLRFVD LLKNAYQNDL HLPLLNLMLT PDEREALGTR DATA SEQUENCE VRIVEELLRG EMSQRELKNE LGAGIATITR GSNSLKAAPV ELRQWLEEVL DATA SEQUENCE L 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.523 174.600 -0.128 0.000 1.055 5 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 5 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 6 P HA 0.114 nan 4.420 nan 0.000 0.226 6 P C 0.253 177.199 177.300 -0.590 0.000 1.153 6 P CA 0.972 63.753 63.100 -0.532 0.000 0.777 6 P CB -0.294 30.882 31.700 -0.873 0.000 0.794 7 Y N -0.542 119.759 120.300 0.001 0.000 2.493 7 Y HA 0.165 4.715 4.550 -0.000 0.000 0.275 7 Y C 1.390 177.291 175.900 0.001 0.000 1.183 7 Y CA -0.599 57.500 58.100 -0.001 0.000 1.258 7 Y CB -0.826 37.632 38.460 -0.003 0.000 1.108 7 Y HN -0.078 nan 8.280 nan 0.000 0.521 8 S N -0.350 115.378 115.700 0.046 0.000 2.617 8 S HA 0.510 4.980 4.470 0.000 0.000 0.269 8 S C 1.557 176.175 174.600 0.030 0.000 1.292 8 S CA -0.249 57.975 58.200 0.040 0.000 1.010 8 S CB 1.749 64.960 63.200 0.018 0.000 0.944 8 S HN 0.274 nan 8.310 nan 0.000 0.536 9 A N 1.842 124.679 122.820 0.029 0.000 1.933 9 A HA 0.174 4.494 4.320 0.000 0.000 0.218 9 A C 2.380 179.976 177.584 0.020 0.000 1.175 9 A CA 1.641 53.692 52.037 0.023 0.000 0.628 9 A CB -1.663 17.349 19.000 0.020 0.000 0.814 9 A HN 1.365 nan 8.150 nan 0.000 0.444 10 A N -0.890 121.941 122.820 0.017 0.000 1.908 10 A HA -0.174 4.146 4.320 0.000 0.000 0.218 10 A C 2.151 179.744 177.584 0.015 0.000 1.181 10 A CA 2.124 54.171 52.037 0.016 0.000 0.627 10 A CB -0.436 18.570 19.000 0.011 0.000 0.818 10 A HN 0.425 nan 8.150 nan 0.000 0.445 11 M N -0.895 118.706 119.600 0.002 0.000 2.288 11 M HA 0.066 4.546 4.480 0.000 0.000 0.266 11 M C 2.478 178.781 176.300 0.005 0.000 1.072 11 M CA 1.169 56.462 55.300 -0.011 0.000 1.132 11 M CB -1.449 31.119 32.600 -0.054 0.000 1.386 11 M HN 0.481 nan 8.290 nan 0.000 0.432 12 A N 0.007 122.835 122.820 0.014 0.000 1.877 12 A HA -0.189 4.131 4.320 0.000 0.000 0.216 12 A C 2.143 179.767 177.584 0.067 0.000 1.186 12 A CA 1.971 54.028 52.037 0.033 0.000 0.620 12 A CB -0.639 18.376 19.000 0.026 0.000 0.822 12 A HN 0.400 nan 8.150 nan 0.000 0.443 13 E N -0.617 119.619 120.200 0.060 0.000 2.051 13 E HA -0.221 4.129 4.350 0.000 0.000 0.192 13 E C 2.225 178.891 176.600 0.111 0.000 0.991 13 E CA 1.579 58.033 56.400 0.090 0.000 0.799 13 E CB -0.235 29.502 29.700 0.061 0.000 0.748 13 E HN 0.730 nan 8.360 nan 0.000 0.449 14 Q N 0.072 119.915 119.800 0.071 0.000 2.061 14 Q HA -0.216 4.125 4.340 0.000 0.000 0.204 14 Q C 2.165 178.213 176.000 0.081 0.000 0.984 14 Q CA 1.574 57.414 55.803 0.062 0.000 0.846 14 Q CB 0.009 28.766 28.738 0.033 0.000 0.902 14 Q HN 0.139 nan 8.270 nan 0.000 0.421 15 R N -0.812 119.738 120.500 0.084 0.000 2.096 15 R HA -0.165 4.175 4.340 0.000 0.000 0.235 15 R C 2.479 178.891 176.300 0.186 0.000 1.127 15 R CA 1.472 57.633 56.100 0.102 0.000 0.968 15 R CB -0.481 29.857 30.300 0.063 0.000 0.861 15 R HN 0.493 nan 8.270 nan 0.000 0.440 16 H N 0.923 120.060 119.070 0.112 0.000 2.357 16 H HA -0.103 4.453 4.556 0.000 0.000 0.301 16 H C 1.733 177.169 175.328 0.180 0.000 1.082 16 H CA 1.628 57.778 56.048 0.170 0.000 1.342 16 H CB 0.349 30.180 29.762 0.116 0.000 1.389 16 H HN 0.282 nan 8.280 nan 0.000 0.511 17 Q N 0.396 120.223 119.800 0.046 0.000 2.050 17 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 17 Q C 2.273 178.264 176.000 -0.015 0.000 0.980 17 Q CA 1.823 57.611 55.803 -0.025 0.000 0.840 17 Q CB 0.060 28.820 28.738 0.035 0.000 0.898 17 Q HN 0.628 nan 8.270 nan 0.000 0.424 18 E N -0.029 120.204 120.200 0.054 0.000 2.106 18 E HA -0.177 4.173 4.350 0.000 0.000 0.192 18 E C 1.597 178.276 176.600 0.132 0.000 0.984 18 E CA 0.637 57.083 56.400 0.076 0.000 0.806 18 E CB -0.255 29.497 29.700 0.087 0.000 0.750 18 E HN 0.494 nan 8.360 nan 0.000 0.458 19 W N 1.324 122.615 121.300 -0.016 0.000 2.355 19 W HA -0.227 4.433 4.660 0.000 0.000 0.309 19 W C 1.851 178.391 176.519 0.034 0.000 1.206 19 W CA 0.678 58.036 57.345 0.021 0.000 1.284 19 W CB -0.183 29.284 29.460 0.012 0.000 1.145 19 W HN 0.141 nan 8.180 nan 0.000 0.502 20 L N 2.121 123.173 121.223 -0.285 0.000 2.083 20 L HA -0.165 4.175 4.340 0.000 0.000 0.209 20 L C 2.714 179.415 176.870 -0.281 0.000 1.083 20 L CA 2.131 56.739 54.840 -0.387 0.000 0.752 20 L CB -1.285 40.575 42.059 -0.331 0.000 0.899 20 L HN -0.072 nan 8.230 nan 0.000 0.433 21 R N -1.003 119.400 120.500 -0.162 0.000 2.091 21 R HA -0.260 4.080 4.340 0.000 0.000 0.238 21 R C 2.258 178.480 176.300 -0.130 0.000 1.136 21 R CA 2.114 58.147 56.100 -0.111 0.000 0.959 21 R CB -0.954 29.322 30.300 -0.040 0.000 0.856 21 R HN 0.438 nan 8.270 nan 0.000 0.437 22 F N -0.251 119.541 119.950 -0.262 0.000 2.146 22 F HA -0.131 4.396 4.527 0.000 0.000 0.298 22 F C 1.793 177.368 175.800 -0.376 0.000 1.096 22 F CA 1.490 59.325 58.000 -0.275 0.000 1.275 22 F CB -0.328 38.523 39.000 -0.248 0.000 1.008 22 F HN -0.134 nan 8.300 nan 0.000 0.480 23 V N 0.739 120.269 119.914 -0.640 0.000 2.332 23 V HA -0.323 3.797 4.120 0.000 0.000 0.248 23 V C 2.033 177.856 176.094 -0.453 0.000 1.055 23 V CA 2.314 64.228 62.300 -0.644 0.000 1.038 23 V CB -0.724 30.733 31.823 -0.610 0.000 0.651 23 V HN 0.339 nan 8.190 nan 0.000 0.450 24 D N -0.437 119.756 120.400 -0.344 0.000 2.149 24 D HA -0.100 4.540 4.640 0.000 0.000 0.201 24 D C 1.959 178.123 176.300 -0.226 0.000 0.972 24 D CA 0.884 54.745 54.000 -0.231 0.000 0.835 24 D CB -0.231 40.467 40.800 -0.169 0.000 0.966 24 D HN 0.342 nan 8.370 nan 0.000 0.476 25 L N 0.649 121.708 121.223 -0.273 0.000 2.012 25 L HA -0.138 4.202 4.340 0.000 0.000 0.210 25 L C 2.079 178.783 176.870 -0.276 0.000 1.073 25 L CA 1.326 56.022 54.840 -0.239 0.000 0.748 25 L CB -0.558 41.370 42.059 -0.218 0.000 0.891 25 L HN 0.010 nan 8.230 nan 0.000 0.431 26 L N -0.359 120.590 121.223 -0.457 0.000 2.093 26 L HA -0.179 4.161 4.340 0.000 0.000 0.208 26 L C 2.519 179.341 176.870 -0.080 0.000 1.085 26 L CA 1.834 56.459 54.840 -0.358 0.000 0.755 26 L CB -0.880 40.822 42.059 -0.595 0.000 0.904 26 L HN 0.355 nan 8.230 nan 0.000 0.435 27 K N -0.567 119.770 120.400 -0.105 0.000 2.044 27 K HA -0.270 4.050 4.320 0.000 0.000 0.210 27 K C 2.096 178.701 176.600 0.008 0.000 1.049 27 K CA 1.820 58.093 56.287 -0.024 0.000 0.927 27 K CB -0.229 32.210 32.500 -0.101 0.000 0.713 27 K HN 0.352 nan 8.250 nan 0.000 0.443 28 N N 0.376 119.046 118.700 -0.049 0.000 2.188 28 N HA -0.092 4.648 4.740 0.000 0.000 0.184 28 N C 1.487 176.990 175.510 -0.012 0.000 1.018 28 N CA 1.417 54.446 53.050 -0.035 0.000 0.858 28 N CB -0.223 38.228 38.487 -0.060 0.000 0.989 28 N HN 0.318 nan 8.380 nan 0.000 0.426 29 A N -0.351 122.447 122.820 -0.038 0.000 1.877 29 A HA -0.152 4.168 4.320 0.000 0.000 0.216 29 A C 2.037 179.641 177.584 0.033 0.000 1.186 29 A CA 1.141 53.153 52.037 -0.040 0.000 0.620 29 A CB -1.137 17.798 19.000 -0.109 0.000 0.822 29 A HN 0.405 nan 8.150 nan 0.000 0.443 30 Y N 0.178 120.488 120.300 0.018 0.000 2.151 30 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 30 Y C 2.766 178.660 175.900 -0.011 0.000 1.166 30 Y CA 1.952 60.021 58.100 -0.051 0.000 1.163 30 Y CB -0.102 38.233 38.460 -0.209 0.000 0.974 30 Y HN 0.312 nan 8.280 nan 0.000 0.511 31 Q N -0.475 119.405 119.800 0.133 0.000 2.297 31 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 31 Q C 0.955 176.992 176.000 0.062 0.000 0.962 31 Q CA 0.922 56.768 55.803 0.072 0.000 0.879 31 Q CB -0.273 28.483 28.738 0.030 0.000 0.947 31 Q HN 0.587 nan 8.270 nan 0.000 0.462 32 N N 1.029 119.765 118.700 0.060 0.000 2.235 32 N HA -0.022 4.718 4.740 0.000 0.000 0.209 32 N C -0.683 174.856 175.510 0.049 0.000 1.122 32 N CA 0.081 53.154 53.050 0.038 0.000 0.845 32 N CB 0.661 39.154 38.487 0.010 0.000 1.004 32 N HN 0.097 nan 8.380 nan 0.000 0.499 33 D N 0.548 121.020 120.400 0.120 0.000 2.772 33 D HA -0.178 4.462 4.640 0.000 0.000 0.233 33 D C 0.426 176.687 176.300 -0.065 0.000 1.143 33 D CA 0.534 54.607 54.000 0.122 0.000 0.700 33 D CB -1.190 39.654 40.800 0.074 0.000 1.076 33 D HN 0.397 nan 8.370 nan 0.000 0.430 34 L N 0.274 121.463 121.223 -0.056 0.000 3.069 34 L HA 0.063 4.403 4.340 0.000 0.000 0.271 34 L C 2.251 178.989 176.870 -0.220 0.000 1.201 34 L CA -0.537 54.213 54.840 -0.149 0.000 1.015 34 L CB 0.112 42.124 42.059 -0.077 0.000 1.371 34 L HN 0.222 nan 8.230 nan 0.000 0.574 35 H N -0.312 118.583 119.070 -0.293 0.000 2.353 35 H HA -0.114 4.442 4.556 0.000 0.000 0.300 35 H C 1.954 177.114 175.328 -0.280 0.000 1.090 35 H CA 1.069 56.834 56.048 -0.472 0.000 1.327 35 H CB -0.396 28.685 29.762 -1.136 0.000 1.383 35 H HN 0.330 nan 8.280 nan 0.000 0.508 36 L N 1.290 122.170 121.223 -0.571 0.000 1.994 36 L HA -0.079 4.261 4.340 0.000 0.000 0.208 36 L C -0.074 176.702 176.870 -0.156 0.000 1.071 36 L CA 1.391 56.062 54.840 -0.280 0.000 0.745 36 L CB -1.538 40.354 42.059 -0.279 0.000 0.892 36 L HN 0.311 nan 8.230 nan 0.000 0.431 37 P HA -0.186 nan 4.420 nan 0.000 0.218 37 P C 1.828 179.093 177.300 -0.058 0.000 1.149 37 P CA 1.169 64.216 63.100 -0.089 0.000 0.817 37 P CB 0.034 31.681 31.700 -0.087 0.000 0.785 38 L N -0.474 120.706 121.223 -0.071 0.000 2.046 38 L HA -0.095 4.245 4.340 0.000 0.000 0.208 38 L C 2.458 179.343 176.870 0.026 0.000 1.077 38 L CA 1.652 56.476 54.840 -0.027 0.000 0.747 38 L CB -1.373 40.652 42.059 -0.057 0.000 0.896 38 L HN -0.182 nan 8.230 nan 0.000 0.432 39 L N -0.589 120.642 121.223 0.014 0.000 2.217 39 L HA -0.137 4.203 4.340 0.000 0.000 0.211 39 L C 2.126 179.028 176.870 0.054 0.000 1.107 39 L CA 0.624 55.506 54.840 0.070 0.000 0.783 39 L CB -0.675 41.425 42.059 0.068 0.000 0.919 39 L HN 0.336 nan 8.230 nan 0.000 0.442 40 N N 0.026 118.737 118.700 0.019 0.000 2.270 40 N HA -0.143 4.597 4.740 0.000 0.000 0.181 40 N C 1.741 177.264 175.510 0.021 0.000 1.016 40 N CA 0.945 54.004 53.050 0.015 0.000 0.870 40 N CB -0.167 38.317 38.487 -0.004 0.000 0.979 40 N HN 0.180 nan 8.380 nan 0.000 0.431 41 L N 0.315 121.552 121.223 0.023 0.000 2.044 41 L HA 0.064 4.404 4.340 0.000 0.000 0.205 41 L C 1.820 178.717 176.870 0.045 0.000 1.075 41 L CA 1.543 56.400 54.840 0.028 0.000 0.747 41 L CB -0.326 41.748 42.059 0.026 0.000 0.903 41 L HN 0.014 nan 8.230 nan 0.000 0.435 42 M N -0.927 118.719 119.600 0.077 0.000 2.476 42 M HA 0.187 4.667 4.480 0.000 0.000 0.262 42 M C 0.427 176.755 176.300 0.047 0.000 1.111 42 M CA 0.593 55.948 55.300 0.091 0.000 1.127 42 M CB -0.489 32.244 32.600 0.221 0.000 1.376 42 M HN 0.088 nan 8.290 nan 0.000 0.465 43 L N 0.362 121.617 121.223 0.053 0.000 2.334 43 L HA 0.347 4.687 4.340 0.000 0.000 0.273 43 L C 0.632 177.517 176.870 0.026 0.000 1.013 43 L CA -0.774 54.087 54.840 0.035 0.000 0.816 43 L CB 1.968 44.062 42.059 0.058 0.000 1.278 43 L HN 0.136 nan 8.230 nan 0.000 0.431 44 T N -1.691 112.872 114.554 0.016 0.000 2.828 44 T HA 0.217 4.567 4.350 0.000 0.000 0.290 44 T C -2.002 172.709 174.700 0.018 0.000 1.019 44 T CA -1.490 60.619 62.100 0.014 0.000 1.031 44 T CB 1.071 69.943 68.868 0.008 0.000 1.001 44 T HN 0.336 nan 8.240 nan 0.000 0.531 45 P HA -0.126 nan 4.420 nan 0.000 0.216 45 P C 1.435 178.746 177.300 0.018 0.000 1.150 45 P CA 1.202 64.313 63.100 0.017 0.000 0.837 45 P CB -0.033 31.674 31.700 0.013 0.000 0.786 46 D N -0.104 120.305 120.400 0.015 0.000 2.178 46 D HA -0.175 4.465 4.640 0.000 0.000 0.202 46 D C 1.501 177.812 176.300 0.018 0.000 0.974 46 D CA 1.068 55.077 54.000 0.014 0.000 0.841 46 D CB -0.650 40.156 40.800 0.010 0.000 0.953 46 D HN 0.245 nan 8.370 nan 0.000 0.478 47 E N 0.549 120.761 120.200 0.019 0.000 2.072 47 E HA -0.066 4.284 4.350 0.000 0.000 0.191 47 E C 2.422 179.045 176.600 0.038 0.000 0.985 47 E CA 0.623 57.038 56.400 0.024 0.000 0.801 47 E CB 0.060 29.771 29.700 0.019 0.000 0.750 47 E HN 0.257 nan 8.360 nan 0.000 0.452 48 R N 0.661 121.186 120.500 0.041 0.000 2.092 48 R HA -0.128 4.212 4.340 0.000 0.000 0.231 48 R C 2.338 178.665 176.300 0.045 0.000 1.119 48 R CA 1.164 57.294 56.100 0.051 0.000 0.970 48 R CB -0.149 30.181 30.300 0.049 0.000 0.864 48 R HN 0.237 nan 8.270 nan 0.000 0.440 49 E N 0.894 121.114 120.200 0.034 0.000 2.077 49 E HA -0.173 4.177 4.350 0.000 0.000 0.193 49 E C 1.907 178.525 176.600 0.030 0.000 0.989 49 E CA 1.126 57.544 56.400 0.029 0.000 0.800 49 E CB 0.003 29.716 29.700 0.022 0.000 0.746 49 E HN 0.338 nan 8.360 nan 0.000 0.452 50 A N 1.047 123.884 122.820 0.029 0.000 1.898 50 A HA -0.127 4.193 4.320 0.000 0.000 0.216 50 A C 2.198 179.805 177.584 0.037 0.000 1.181 50 A CA 1.017 53.071 52.037 0.028 0.000 0.620 50 A CB -0.613 18.401 19.000 0.022 0.000 0.819 50 A HN 0.304 nan 8.150 nan 0.000 0.442 51 L N -0.677 120.575 121.223 0.048 0.000 2.046 51 L HA -0.145 4.195 4.340 0.000 0.000 0.208 51 L C 2.850 179.756 176.870 0.060 0.000 1.077 51 L CA 1.179 56.057 54.840 0.063 0.000 0.747 51 L CB -0.833 41.276 42.059 0.084 0.000 0.896 51 L HN 0.490 nan 8.230 nan 0.000 0.432 52 G N -1.046 107.787 108.800 0.054 0.000 2.418 52 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 52 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 52 G C 1.592 176.515 174.900 0.037 0.000 1.158 52 G CA 1.318 46.446 45.100 0.047 0.000 0.771 52 G HN 0.279 nan 8.290 nan 0.000 0.545 53 T N 0.388 114.961 114.554 0.032 0.000 2.812 53 T HA -0.033 4.317 4.350 0.000 0.000 0.264 53 T C 2.508 177.223 174.700 0.026 0.000 1.042 53 T CA 0.921 63.036 62.100 0.025 0.000 1.140 53 T CB -0.110 68.771 68.868 0.021 0.000 0.870 53 T HN 0.239 nan 8.240 nan 0.000 0.445 54 R N 0.436 120.955 120.500 0.031 0.000 2.105 54 R HA -0.056 4.284 4.340 0.000 0.000 0.239 54 R C 2.455 178.776 176.300 0.035 0.000 1.135 54 R CA 0.970 57.090 56.100 0.033 0.000 0.967 54 R CB -0.721 29.603 30.300 0.040 0.000 0.861 54 R HN 0.230 nan 8.270 nan 0.000 0.442 55 V N 0.965 120.903 119.914 0.040 0.000 2.295 55 V HA -0.277 3.844 4.120 0.000 0.000 0.246 55 V C 2.355 178.461 176.094 0.020 0.000 1.049 55 V CA 1.777 64.099 62.300 0.036 0.000 1.024 55 V CB -0.473 31.375 31.823 0.042 0.000 0.648 55 V HN 0.320 nan 8.190 nan 0.000 0.447 56 R N -0.496 120.014 120.500 0.018 0.000 2.081 56 R HA -0.110 4.230 4.340 0.000 0.000 0.235 56 R C 2.264 178.569 176.300 0.008 0.000 1.131 56 R CA 1.733 57.839 56.100 0.010 0.000 0.960 56 R CB -0.484 29.823 30.300 0.011 0.000 0.856 56 R HN 0.451 nan 8.270 nan 0.000 0.436 57 I N 0.236 120.813 120.570 0.012 0.000 2.163 57 I HA -0.297 3.873 4.170 0.000 0.000 0.243 57 I C 2.340 178.463 176.117 0.010 0.000 1.085 57 I CA 1.295 62.601 61.300 0.011 0.000 1.347 57 I CB -0.331 37.677 38.000 0.013 0.000 1.044 57 I HN -0.022 nan 8.210 nan 0.000 0.408 58 V N 0.655 120.577 119.914 0.014 0.000 2.343 58 V HA -0.304 3.816 4.120 0.000 0.000 0.247 58 V C 2.515 178.610 176.094 0.002 0.000 1.051 58 V CA 2.170 64.478 62.300 0.014 0.000 1.036 58 V CB -0.656 31.182 31.823 0.025 0.000 0.654 58 V HN 0.513 nan 8.190 nan 0.000 0.451 59 E N -0.001 120.196 120.200 -0.005 0.000 2.038 59 E HA -0.259 4.091 4.350 0.000 0.000 0.195 59 E C 2.150 178.741 176.600 -0.014 0.000 1.000 59 E CA 1.535 57.924 56.400 -0.018 0.000 0.803 59 E CB -0.035 29.652 29.700 -0.020 0.000 0.750 59 E HN 0.573 nan 8.360 nan 0.000 0.448 60 E N 0.431 120.626 120.200 -0.007 0.000 2.208 60 E HA -0.101 4.249 4.350 0.000 0.000 0.193 60 E C 2.307 178.905 176.600 -0.004 0.000 0.988 60 E CA 0.375 56.771 56.400 -0.006 0.000 0.828 60 E CB -0.064 29.634 29.700 -0.003 0.000 0.763 60 E HN 0.411 nan 8.360 nan 0.000 0.478 61 L N 0.269 121.491 121.223 -0.001 0.000 2.027 61 L HA -0.136 4.204 4.340 0.000 0.000 0.206 61 L C 2.534 179.403 176.870 -0.001 0.000 1.074 61 L CA 0.876 55.716 54.840 0.001 0.000 0.745 61 L CB -0.423 41.639 42.059 0.005 0.000 0.898 61 L HN 0.111 nan 8.230 nan 0.000 0.433 62 L N -0.546 120.675 121.223 -0.004 0.000 2.141 62 L HA -0.199 4.141 4.340 0.000 0.000 0.209 62 L C 2.782 179.646 176.870 -0.012 0.000 1.094 62 L CA 1.031 55.866 54.840 -0.008 0.000 0.763 62 L CB -0.458 41.593 42.059 -0.014 0.000 0.908 62 L HN 0.258 nan 8.230 nan 0.000 0.437 63 R N 0.349 120.841 120.500 -0.014 0.000 2.092 63 R HA -0.114 4.226 4.340 0.000 0.000 0.231 63 R C 1.610 177.904 176.300 -0.009 0.000 1.119 63 R CA 1.228 57.319 56.100 -0.014 0.000 0.970 63 R CB -0.177 30.114 30.300 -0.015 0.000 0.864 63 R HN 0.389 nan 8.270 nan 0.000 0.440 64 G N -0.168 108.628 108.800 -0.007 0.000 2.184 64 G HA2 -0.333 3.627 3.960 0.000 0.000 0.264 64 G HA3 -0.333 3.627 3.960 0.000 0.000 0.264 64 G C 0.612 175.510 174.900 -0.004 0.000 0.975 64 G CA 0.775 45.872 45.100 -0.004 0.000 0.642 64 G HN 0.523 nan 8.290 nan 0.000 0.536 65 E N -0.398 119.799 120.200 -0.005 0.000 2.033 65 E HA 0.102 4.452 4.350 0.000 0.000 0.189 65 E C 1.471 178.069 176.600 -0.003 0.000 0.979 65 E CA 0.551 56.948 56.400 -0.004 0.000 0.802 65 E CB -0.028 29.668 29.700 -0.006 0.000 0.763 65 E HN 0.628 nan 8.360 nan 0.000 0.449 66 M N 1.775 121.374 119.600 -0.003 0.000 2.228 66 M HA 0.032 4.512 4.480 0.000 0.000 0.351 66 M C 0.619 176.919 176.300 -0.001 0.000 1.233 66 M CA -0.332 54.967 55.300 -0.002 0.000 1.129 66 M CB 1.118 33.717 32.600 -0.001 0.000 1.604 66 M HN -0.032 nan 8.290 nan 0.000 0.457 67 S N 2.344 118.043 115.700 -0.000 0.000 2.640 67 S HA 0.138 4.608 4.470 0.000 0.000 0.262 67 S C 0.709 175.309 174.600 0.001 0.000 1.232 67 S CA -0.539 57.661 58.200 0.000 0.000 0.988 67 S CB 0.773 63.973 63.200 0.000 0.000 1.034 67 S HN 0.794 nan 8.310 nan 0.000 0.569 68 Q N -0.387 119.414 119.800 0.001 0.000 2.230 68 Q HA -0.008 4.332 4.340 0.000 0.000 0.202 68 Q C 2.356 178.357 176.000 0.002 0.000 0.963 68 Q CA 0.867 56.671 55.803 0.002 0.000 0.866 68 Q CB -0.133 28.606 28.738 0.002 0.000 0.931 68 Q HN 0.711 nan 8.270 nan 0.000 0.452 69 R N 0.938 121.439 120.500 0.001 0.000 2.093 69 R HA -0.087 4.253 4.340 0.000 0.000 0.224 69 R C 1.809 178.110 176.300 0.001 0.000 1.101 69 R CA 0.884 56.985 56.100 0.001 0.000 0.979 69 R CB 0.213 30.513 30.300 0.001 0.000 0.877 69 R HN 0.208 nan 8.270 nan 0.000 0.441 70 E N 0.159 120.359 120.200 0.001 0.000 2.070 70 E HA -0.246 4.104 4.350 0.000 0.000 0.197 70 E C 1.797 178.397 176.600 0.001 0.000 1.004 70 E CA 1.403 57.804 56.400 0.001 0.000 0.805 70 E CB -0.074 29.626 29.700 0.000 0.000 0.744 70 E HN 0.143 nan 8.360 nan 0.000 0.451 71 L N 1.935 123.159 121.223 0.002 0.000 1.994 71 L HA -0.221 4.119 4.340 0.000 0.000 0.208 71 L C 2.274 179.146 176.870 0.003 0.000 1.071 71 L CA 1.937 56.779 54.840 0.002 0.000 0.745 71 L CB -0.723 41.337 42.059 0.002 0.000 0.892 71 L HN -0.011 nan 8.230 nan 0.000 0.431 72 K N -0.513 119.889 120.400 0.003 0.000 2.052 72 K HA -0.287 4.033 4.320 0.000 0.000 0.215 72 K C 1.733 178.335 176.600 0.003 0.000 1.053 72 K CA 2.253 58.542 56.287 0.003 0.000 0.934 72 K CB -0.406 32.096 32.500 0.003 0.000 0.717 72 K HN 0.454 nan 8.250 nan 0.000 0.450 73 N N 0.553 119.255 118.700 0.003 0.000 2.409 73 N HA -0.091 4.649 4.740 0.000 0.000 0.179 73 N C 1.646 177.157 175.510 0.003 0.000 1.032 73 N CA 0.619 53.671 53.050 0.002 0.000 0.898 73 N CB 0.047 38.535 38.487 0.002 0.000 0.971 73 N HN 0.348 nan 8.380 nan 0.000 0.441 74 E N 0.639 120.841 120.200 0.003 0.000 2.170 74 E HA 0.077 4.427 4.350 0.000 0.000 0.191 74 E C 1.455 178.057 176.600 0.004 0.000 0.981 74 E CA 0.356 56.758 56.400 0.003 0.000 0.830 74 E CB 0.305 30.007 29.700 0.002 0.000 0.775 74 E HN 0.318 nan 8.360 nan 0.000 0.470 75 L N -1.156 120.070 121.223 0.005 0.000 2.616 75 L HA 0.231 4.571 4.340 0.000 0.000 0.229 75 L C 1.258 178.132 176.870 0.007 0.000 1.110 75 L CA 0.475 55.319 54.840 0.007 0.000 0.884 75 L CB 0.523 42.587 42.059 0.007 0.000 1.115 75 L HN 0.217 nan 8.230 nan 0.000 0.481 76 G N 0.681 109.484 108.800 0.006 0.000 2.141 76 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 76 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 76 G C 0.225 175.129 174.900 0.006 0.000 0.982 76 G CA 0.081 45.185 45.100 0.006 0.000 0.662 76 G HN 0.453 nan 8.290 nan 0.000 0.527 77 A N 0.349 123.172 122.820 0.006 0.000 2.271 77 A HA 0.841 5.161 4.320 0.000 0.000 0.317 77 A C 1.028 178.615 177.584 0.004 0.000 1.245 77 A CA 0.622 52.663 52.037 0.006 0.000 0.857 77 A CB 0.810 19.814 19.000 0.007 0.000 1.175 77 A HN 1.792 nan 8.150 nan 0.000 0.512 78 G N 1.033 109.835 108.800 0.004 0.000 2.647 78 G HA2 0.253 4.213 3.960 0.000 0.000 0.234 78 G HA3 0.253 4.213 3.960 0.000 0.000 0.234 78 G C 0.902 175.804 174.900 0.003 0.000 1.252 78 G CA -0.262 44.840 45.100 0.003 0.000 0.846 78 G HN 0.736 nan 8.290 nan 0.000 0.589 79 I N 1.400 121.972 120.570 0.002 0.000 2.335 79 I HA -0.256 3.914 4.170 0.000 0.000 0.251 79 I C 2.990 179.108 176.117 0.002 0.000 1.129 79 I CA 1.512 62.813 61.300 0.002 0.000 1.402 79 I CB -0.080 37.921 38.000 0.001 0.000 1.069 79 I HN 0.579 nan 8.210 nan 0.000 0.424 80 A N 0.001 122.822 122.820 0.001 0.000 1.969 80 A HA -0.168 4.152 4.320 0.000 0.000 0.218 80 A C 2.337 179.922 177.584 0.002 0.000 1.169 80 A CA 2.123 54.161 52.037 0.001 0.000 0.635 80 A CB -0.878 18.122 19.000 -0.000 0.000 0.810 80 A HN 0.355 nan 8.150 nan 0.000 0.445 81 T N 0.610 115.165 114.554 0.003 0.000 2.708 81 T HA -0.104 4.247 4.350 0.000 0.000 0.266 81 T C 1.755 176.458 174.700 0.005 0.000 1.037 81 T CA 1.466 63.568 62.100 0.004 0.000 1.146 81 T CB -0.268 68.603 68.868 0.005 0.000 0.865 81 T HN 0.314 nan 8.240 nan 0.000 0.435 82 I N 1.649 122.222 120.570 0.005 0.000 2.315 82 I HA -0.100 4.070 4.170 0.000 0.000 0.248 82 I C 2.585 178.705 176.117 0.005 0.000 1.117 82 I CA 1.366 62.670 61.300 0.005 0.000 1.404 82 I CB -1.863 36.140 38.000 0.005 0.000 1.071 82 I HN 0.246 nan 8.210 nan 0.000 0.419 83 T N 0.618 115.174 114.554 0.003 0.000 2.746 83 T HA -0.143 4.207 4.350 0.000 0.000 0.267 83 T C 2.121 176.823 174.700 0.003 0.000 1.039 83 T CA 1.149 63.251 62.100 0.003 0.000 1.142 83 T CB -0.140 68.729 68.868 0.001 0.000 0.866 83 T HN 0.269 nan 8.240 nan 0.000 0.444 84 R N 0.236 120.737 120.500 0.003 0.000 2.096 84 R HA -0.027 4.313 4.340 0.000 0.000 0.235 84 R C 2.805 179.108 176.300 0.005 0.000 1.127 84 R CA 1.230 57.331 56.100 0.002 0.000 0.968 84 R CB -0.563 29.737 30.300 0.001 0.000 0.861 84 R HN 0.432 nan 8.270 nan 0.000 0.440 85 G N -0.508 108.297 108.800 0.008 0.000 2.404 85 G HA2 -0.285 3.675 3.960 0.000 0.000 0.215 85 G HA3 -0.285 3.675 3.960 0.000 0.000 0.215 85 G C 1.384 176.292 174.900 0.013 0.000 1.174 85 G CA 0.853 45.960 45.100 0.012 0.000 0.780 85 G HN 0.325 nan 8.290 nan 0.000 0.537 86 S N 0.795 116.501 115.700 0.010 0.000 2.368 86 S HA -0.154 4.316 4.470 0.000 0.000 0.225 86 S C 2.400 177.006 174.600 0.009 0.000 1.030 86 S CA 1.682 59.887 58.200 0.009 0.000 0.999 86 S CB -0.396 62.808 63.200 0.007 0.000 0.844 86 S HN 0.384 nan 8.310 nan 0.000 0.459 87 N N 1.213 119.917 118.700 0.007 0.000 2.061 87 N HA -0.077 4.663 4.740 0.000 0.000 0.193 87 N C 1.977 177.491 175.510 0.008 0.000 1.030 87 N CA 1.517 54.571 53.050 0.005 0.000 0.856 87 N CB -1.053 37.435 38.487 0.002 0.000 1.023 87 N HN 0.396 nan 8.380 nan 0.000 0.424 88 S N 0.044 115.750 115.700 0.010 0.000 2.383 88 S HA 0.017 4.487 4.470 0.000 0.000 0.227 88 S C 1.770 176.383 174.600 0.021 0.000 1.026 88 S CA 0.293 58.501 58.200 0.013 0.000 0.981 88 S CB -0.238 62.971 63.200 0.014 0.000 0.818 88 S HN 0.170 nan 8.310 nan 0.000 0.472 89 L N 1.778 123.014 121.223 0.023 0.000 2.093 89 L HA 0.081 4.421 4.340 0.000 0.000 0.208 89 L C 2.064 178.949 176.870 0.025 0.000 1.085 89 L CA 1.832 56.689 54.840 0.028 0.000 0.755 89 L CB -0.586 41.488 42.059 0.025 0.000 0.904 89 L HN 0.182 nan 8.230 nan 0.000 0.435 90 K N -0.924 119.487 120.400 0.018 0.000 2.148 90 K HA -0.011 4.309 4.320 0.000 0.000 0.204 90 K C 1.922 178.532 176.600 0.016 0.000 1.050 90 K CA 1.083 57.379 56.287 0.016 0.000 0.942 90 K CB -0.242 32.265 32.500 0.011 0.000 0.724 90 K HN 0.399 nan 8.250 nan 0.000 0.446 91 A N 1.362 124.192 122.820 0.016 0.000 2.119 91 A HA 0.194 4.514 4.320 0.000 0.000 0.216 91 A C 1.051 178.648 177.584 0.021 0.000 1.152 91 A CA 0.365 52.411 52.037 0.014 0.000 0.708 91 A CB -0.176 18.829 19.000 0.009 0.000 0.805 91 A HN 0.271 nan 8.150 nan 0.000 0.460 92 A N 1.341 124.178 122.820 0.029 0.000 2.445 92 A HA 0.505 4.825 4.320 0.000 0.000 0.242 92 A C -1.955 175.652 177.584 0.038 0.000 1.075 92 A CA -1.013 51.047 52.037 0.039 0.000 0.777 92 A CB -0.287 18.745 19.000 0.054 0.000 1.013 92 A HN 0.322 nan 8.150 nan 0.000 0.493 93 P HA 0.157 nan 4.420 nan 0.000 0.272 93 P C 0.938 178.263 177.300 0.043 0.000 1.230 93 P CA -0.417 62.703 63.100 0.034 0.000 0.788 93 P CB 0.649 32.366 31.700 0.029 0.000 0.949 94 V N 1.300 121.236 119.914 0.037 0.000 2.490 94 V HA -0.222 3.898 4.120 0.000 0.000 0.250 94 V C 2.544 178.673 176.094 0.059 0.000 1.061 94 V CA 2.224 64.550 62.300 0.043 0.000 1.064 94 V CB -1.187 30.656 31.823 0.033 0.000 0.670 94 V HN 0.696 nan 8.190 nan 0.000 0.461 95 E N 0.436 120.667 120.200 0.052 0.000 2.153 95 E HA -0.250 4.100 4.350 0.000 0.000 0.194 95 E C 2.217 178.879 176.600 0.104 0.000 0.988 95 E CA 1.561 57.997 56.400 0.060 0.000 0.811 95 E CB -0.460 29.253 29.700 0.022 0.000 0.746 95 E HN 0.525 nan 8.360 nan 0.000 0.466 96 L N 1.374 122.657 121.223 0.099 0.000 2.072 96 L HA -0.008 4.332 4.340 0.000 0.000 0.205 96 L C 2.782 179.785 176.870 0.221 0.000 1.079 96 L CA 1.534 56.474 54.840 0.166 0.000 0.752 96 L CB -0.457 41.674 42.059 0.119 0.000 0.906 96 L HN -0.022 nan 8.230 nan 0.000 0.436 97 R N -0.782 119.800 120.500 0.137 0.000 2.096 97 R HA -0.165 4.175 4.340 0.000 0.000 0.235 97 R C 2.203 178.563 176.300 0.100 0.000 1.127 97 R CA 1.857 58.020 56.100 0.106 0.000 0.968 97 R CB -0.178 30.162 30.300 0.067 0.000 0.861 97 R HN 0.574 nan 8.270 nan 0.000 0.440 98 Q N -1.105 118.763 119.800 0.113 0.000 2.079 98 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 98 Q C 1.704 177.778 176.000 0.122 0.000 0.974 98 Q CA 1.583 57.443 55.803 0.094 0.000 0.840 98 Q CB -0.239 28.552 28.738 0.089 0.000 0.898 98 Q HN 0.427 nan 8.270 nan 0.000 0.430 99 W N 1.341 122.642 121.300 0.002 0.000 2.358 99 W HA -0.159 4.501 4.660 0.000 0.000 0.303 99 W C 1.521 178.040 176.519 0.000 0.000 1.208 99 W CA 1.208 58.553 57.345 -0.001 0.000 1.274 99 W CB -0.244 29.215 29.460 -0.002 0.000 1.138 99 W HN 0.021 nan 8.180 nan 0.000 0.515 100 L N 0.375 121.596 121.223 -0.003 0.000 2.083 100 L HA -0.218 4.122 4.340 0.000 0.000 0.209 100 L C 2.444 179.183 176.870 -0.218 0.000 1.083 100 L CA 1.810 56.529 54.840 -0.201 0.000 0.752 100 L CB -0.845 41.223 42.059 0.015 0.000 0.899 100 L HN 0.041 nan 8.230 nan 0.000 0.433 101 E N -0.015 120.119 120.200 -0.110 0.000 2.077 101 E HA -0.250 4.100 4.350 0.000 0.000 0.193 101 E C 2.062 178.580 176.600 -0.137 0.000 0.989 101 E CA 1.331 57.676 56.400 -0.093 0.000 0.800 101 E CB -0.021 29.656 29.700 -0.038 0.000 0.746 101 E HN 0.529 nan 8.360 nan 0.000 0.452 102 E N 0.063 120.158 120.200 -0.175 0.000 2.106 102 E HA -0.159 4.191 4.350 0.000 0.000 0.192 102 E C 2.285 178.732 176.600 -0.254 0.000 0.984 102 E CA 1.548 57.841 56.400 -0.179 0.000 0.806 102 E CB 0.102 29.712 29.700 -0.149 0.000 0.750 102 E HN 0.256 nan 8.360 nan 0.000 0.458 103 V N -1.674 117.980 119.914 -0.433 0.000 2.575 103 V HA -0.006 4.114 4.120 0.000 0.000 0.242 103 V C 2.001 177.925 176.094 -0.284 0.000 1.045 103 V CA 0.753 62.791 62.300 -0.436 0.000 1.065 103 V CB -0.471 30.885 31.823 -0.779 0.000 0.717 103 V HN 0.129 nan 8.190 nan 0.000 0.467 104 L N 0.024 121.087 121.223 -0.268 0.000 2.313 104 L HA 0.259 4.599 4.340 0.000 0.000 0.214 104 L C 1.064 177.868 176.870 -0.110 0.000 1.119 104 L CA 0.687 55.429 54.840 -0.163 0.000 0.809 104 L CB -0.175 41.803 42.059 -0.135 0.000 0.933 104 L HN 0.283 nan 8.230 nan 0.000 0.449 105 L N 0.000 121.157 121.223 -0.111 0.000 2.949 105 L HA 0.000 4.340 4.340 0.000 0.000 0.249 105 L CA 0.000 54.795 54.840 -0.074 0.000 0.813 105 L CB 0.000 42.023 42.059 -0.061 0.000 0.961 105 L HN 0.000 nan 8.230 nan 0.000 0.502