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 3a0b_1_E DATA FIRST_RESID 3 DATA SEQUENCE GTTGERPFSD IITSVRYWVI HSITIPALFI AGWLFVSTGL AYDVFGTPRP DATA SEQUENCE DSYYAQEQRS IPLVTDRFEA KQQVETFLEQ LK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.895 174.900 -0.008 0.000 0.946 3 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 4 T N 1.217 115.766 114.554 -0.008 0.000 2.919 4 T HA 0.489 4.839 4.350 -0.000 0.000 0.302 4 T C -0.439 174.254 174.700 -0.011 0.000 1.031 4 T CA 1.339 63.434 62.100 -0.008 0.000 1.127 4 T CB 0.826 69.690 68.868 -0.007 0.000 0.952 4 T HN 0.656 nan 8.240 nan 0.000 0.540 5 T N 2.981 117.529 114.554 -0.011 0.000 3.186 5 T HA 0.504 4.854 4.350 -0.000 0.000 0.320 5 T C 0.757 175.449 174.700 -0.012 0.000 0.955 5 T CA -0.275 61.817 62.100 -0.015 0.000 1.030 5 T CB 0.291 69.149 68.868 -0.017 0.000 1.013 5 T HN 0.679 nan 8.240 nan 0.000 0.454 6 G N 3.649 112.441 108.800 -0.014 0.000 3.374 6 G HA2 0.186 4.146 3.960 -0.000 0.000 0.252 6 G HA3 0.186 4.146 3.960 -0.000 0.000 0.252 6 G C 0.382 175.275 174.900 -0.011 0.000 1.326 6 G CA -0.525 44.570 45.100 -0.009 0.000 1.133 6 G HN 0.880 nan 8.290 nan 0.000 0.528 7 E N 0.350 120.542 120.200 -0.014 0.000 2.465 7 E HA 0.254 4.604 4.350 -0.000 0.000 0.260 7 E C 0.278 176.881 176.600 0.006 0.000 0.980 7 E CA -0.318 56.073 56.400 -0.016 0.000 0.927 7 E CB 1.100 30.792 29.700 -0.015 0.000 0.934 7 E HN -0.009 nan 8.360 nan 0.000 0.459 8 R N 2.828 123.337 120.500 0.014 0.000 2.541 8 R HA 0.280 4.620 4.340 -0.000 0.000 0.254 8 R C -1.162 175.182 176.300 0.073 0.000 1.130 8 R CA -1.546 54.577 56.100 0.039 0.000 1.152 8 R CB -0.328 29.998 30.300 0.043 0.000 1.222 8 R HN 0.548 nan 8.270 nan 0.000 0.579 9 P HA -0.232 nan 4.420 nan 0.000 0.212 9 P C 0.725 178.123 177.300 0.164 0.000 0.886 9 P CA 1.247 64.395 63.100 0.080 0.000 1.017 9 P CB -0.156 31.573 31.700 0.049 0.000 0.686 10 F N -1.448 118.476 119.950 -0.044 0.000 2.542 10 F HA -0.378 4.149 4.527 0.000 0.000 0.731 10 F C 1.738 177.490 175.800 -0.080 0.000 0.485 10 F CA 2.795 60.759 58.000 -0.060 0.000 0.731 10 F CB -2.093 36.884 39.000 -0.039 0.000 1.600 10 F HN 0.046 nan 8.300 nan 0.000 0.273 11 S N 0.411 116.142 115.700 0.051 0.000 2.626 11 S HA -0.124 4.346 4.470 -0.000 0.000 0.262 11 S C 0.863 175.342 174.600 -0.203 0.000 0.974 11 S CA 1.669 59.814 58.200 -0.091 0.000 0.971 11 S CB -0.703 62.547 63.200 0.083 0.000 0.752 11 S HN 0.781 nan 8.310 nan 0.000 0.541 12 D N -1.222 119.020 120.400 -0.262 0.000 2.006 12 D HA 0.061 4.701 4.640 -0.000 0.000 0.470 12 D C 0.939 177.059 176.300 -0.300 0.000 0.943 12 D CA -0.376 53.478 54.000 -0.243 0.000 0.970 12 D CB -0.744 39.967 40.800 -0.147 0.000 1.599 12 D HN 0.093 nan 8.370 nan 0.000 0.516 13 I N 2.022 122.413 120.570 -0.298 0.000 3.018 13 I HA -0.137 4.033 4.170 -0.000 0.000 0.277 13 I C 1.767 177.533 176.117 -0.585 0.000 1.293 13 I CA 1.069 62.179 61.300 -0.316 0.000 1.427 13 I CB -0.442 37.427 38.000 -0.217 0.000 1.091 13 I HN 0.453 nan 8.210 nan 0.000 0.500 14 I N -4.742 115.437 120.570 -0.651 0.000 2.703 14 I HA -0.042 4.128 4.170 -0.000 0.000 0.259 14 I C 2.044 177.756 176.117 -0.675 0.000 1.151 14 I CA 0.742 61.535 61.300 -0.844 0.000 1.470 14 I CB -1.022 36.626 38.000 -0.587 0.000 1.112 14 I HN -0.107 nan 8.210 nan 0.000 0.437 15 T N 0.994 115.253 114.554 -0.493 0.000 3.023 15 T HA -0.016 4.334 4.350 -0.000 0.000 0.266 15 T C 1.100 175.646 174.700 -0.257 0.000 1.093 15 T CA 0.714 62.569 62.100 -0.408 0.000 1.129 15 T CB -0.276 68.416 68.868 -0.292 0.000 0.899 15 T HN 0.425 nan 8.240 nan 0.000 0.491 16 S N 1.850 117.429 115.700 -0.201 0.000 2.931 16 S HA -0.048 4.422 4.470 -0.000 0.000 0.342 16 S C 1.764 176.394 174.600 0.049 0.000 1.220 16 S CA -0.098 58.074 58.200 -0.048 0.000 1.045 16 S CB 0.260 63.464 63.200 0.008 0.000 0.758 16 S HN 0.320 nan 8.310 nan 0.000 0.508 17 V N 5.339 125.278 119.914 0.041 0.000 2.407 17 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 17 V C 2.324 178.499 176.094 0.134 0.000 1.055 17 V CA 1.953 64.299 62.300 0.075 0.000 1.049 17 V CB -1.196 30.653 31.823 0.043 0.000 0.662 17 V HN 0.978 nan 8.190 nan 0.000 0.455 18 R N -0.602 119.980 120.500 0.137 0.000 2.119 18 R HA -0.058 4.282 4.340 -0.000 0.000 0.222 18 R C 2.311 178.746 176.300 0.225 0.000 1.088 18 R CA 1.254 57.444 56.100 0.150 0.000 0.984 18 R CB -1.026 29.347 30.300 0.121 0.000 0.884 18 R HN 0.531 nan 8.270 nan 0.000 0.447 19 Y N 1.447 121.828 120.300 0.136 0.000 2.034 19 Y HA -0.237 4.313 4.550 -0.000 0.000 0.269 19 Y C 1.246 177.334 175.900 0.313 0.000 1.125 19 Y CA 1.443 59.636 58.100 0.155 0.000 1.097 19 Y CB -0.496 37.940 38.460 -0.041 0.000 0.978 19 Y HN 0.008 nan 8.280 nan 0.000 0.480 20 W N 0.345 121.769 121.300 0.206 0.000 2.908 20 W HA -0.041 4.619 4.660 -0.000 0.000 0.250 20 W C 1.245 177.782 176.519 0.030 0.000 1.284 20 W CA 0.753 58.158 57.345 0.102 0.000 1.352 20 W CB -0.698 28.857 29.460 0.158 0.000 1.133 20 W HN 0.022 nan 8.180 nan 0.000 0.684 21 V N -1.181 118.839 119.914 0.176 0.000 3.097 21 V HA -0.022 4.098 4.120 -0.000 0.000 0.223 21 V C 1.469 177.571 176.094 0.013 0.000 1.199 21 V CA 0.078 62.427 62.300 0.082 0.000 1.260 21 V CB -0.842 31.036 31.823 0.092 0.000 1.155 21 V HN -0.254 nan 8.190 nan 0.000 0.509 22 I N 0.409 120.997 120.570 0.031 0.000 3.369 22 I HA -0.087 4.082 4.170 -0.000 0.000 0.288 22 I C 1.476 177.437 176.117 -0.261 0.000 1.321 22 I CA 1.526 62.783 61.300 -0.072 0.000 1.358 22 I CB -0.709 37.265 38.000 -0.043 0.000 1.038 22 I HN 0.409 nan 8.210 nan 0.000 0.516 23 H N -2.686 116.233 119.070 -0.252 0.000 3.170 23 H HA 0.252 4.808 4.556 -0.000 0.000 0.264 23 H C 2.011 177.164 175.328 -0.291 0.000 1.113 23 H CA 0.655 56.490 56.048 -0.356 0.000 1.194 23 H CB 0.376 29.679 29.762 -0.765 0.000 1.553 23 H HN 0.186 nan 8.280 nan 0.000 0.538 24 S N 0.122 115.737 115.700 -0.141 0.000 2.631 24 S HA 0.104 4.574 4.470 -0.000 0.000 0.217 24 S C 1.103 175.620 174.600 -0.138 0.000 0.958 24 S CA 0.149 58.245 58.200 -0.174 0.000 0.920 24 S CB -0.143 62.974 63.200 -0.138 0.000 0.776 24 S HN 0.396 nan 8.310 nan 0.000 0.517 25 I N 0.472 120.962 120.570 -0.133 0.000 3.971 25 I HA 0.084 4.254 4.170 -0.000 0.000 0.303 25 I C 2.472 178.517 176.117 -0.121 0.000 1.233 25 I CA 0.684 61.914 61.300 -0.117 0.000 1.346 25 I CB -0.458 37.479 38.000 -0.106 0.000 1.273 25 I HN 0.315 nan 8.210 nan 0.000 0.448 26 T N 0.236 114.690 114.554 -0.166 0.000 2.896 26 T HA 0.046 4.396 4.350 -0.000 0.000 0.263 26 T C 1.925 176.579 174.700 -0.077 0.000 1.050 26 T CA 0.598 62.607 62.100 -0.153 0.000 1.140 26 T CB -0.243 68.457 68.868 -0.279 0.000 0.877 26 T HN -0.002 nan 8.240 nan 0.000 0.457 27 I N 2.802 123.331 120.570 -0.068 0.000 2.036 27 I HA -0.038 4.132 4.170 -0.000 0.000 0.231 27 I C -0.450 175.686 176.117 0.032 0.000 1.044 27 I CA 0.983 62.281 61.300 -0.003 0.000 1.315 27 I CB -2.527 35.456 38.000 -0.029 0.000 1.051 27 I HN 0.182 nan 8.210 nan 0.000 0.391 28 P HA -0.107 nan 4.420 nan 0.000 0.220 28 P C 1.284 178.586 177.300 0.003 0.000 1.144 28 P CA 1.681 64.756 63.100 -0.041 0.000 0.800 28 P CB -0.036 31.575 31.700 -0.150 0.000 0.772 29 A N -1.539 121.275 122.820 -0.011 0.000 2.167 29 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 29 A C 1.945 179.551 177.584 0.036 0.000 1.151 29 A CA 0.795 52.830 52.037 -0.005 0.000 0.735 29 A CB -0.935 18.045 19.000 -0.034 0.000 0.802 29 A HN 0.124 nan 8.150 nan 0.000 0.467 30 L N -2.335 118.927 121.223 0.065 0.000 2.286 30 L HA 0.142 4.482 4.340 -0.000 0.000 0.203 30 L C 2.074 179.023 176.870 0.131 0.000 1.068 30 L CA 0.994 55.879 54.840 0.075 0.000 0.811 30 L CB -0.928 41.163 42.059 0.054 0.000 0.989 30 L HN 0.433 nan 8.230 nan 0.000 0.467 31 F N 2.300 122.254 119.950 0.007 0.000 2.005 31 F HA -0.332 4.195 4.527 0.000 0.000 0.297 31 F C 2.395 178.237 175.800 0.070 0.000 1.175 31 F CA 2.779 60.801 58.000 0.037 0.000 1.192 31 F CB -0.632 38.367 39.000 -0.003 0.000 0.953 31 F HN 0.147 nan 8.300 nan 0.000 0.504 32 I N 0.514 121.357 120.570 0.456 0.000 2.399 32 I HA -0.171 3.999 4.170 -0.000 0.000 0.254 32 I C 2.300 178.538 176.117 0.202 0.000 1.146 32 I CA 1.481 62.921 61.300 0.234 0.000 1.412 32 I CB -2.093 35.896 38.000 -0.018 0.000 1.076 32 I HN 0.211 nan 8.210 nan 0.000 0.432 33 A N 1.592 124.504 122.820 0.154 0.000 1.873 33 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 33 A C 2.472 180.163 177.584 0.179 0.000 1.193 33 A CA 2.357 54.474 52.037 0.132 0.000 0.629 33 A CB -1.707 17.348 19.000 0.093 0.000 0.826 33 A HN 0.551 nan 8.150 nan 0.000 0.447 34 G N -1.956 106.939 108.800 0.157 0.000 2.394 34 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.214 34 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.214 34 G C 1.403 176.452 174.900 0.248 0.000 1.176 34 G CA 0.832 46.022 45.100 0.150 0.000 0.786 34 G HN 0.657 nan 8.290 nan 0.000 0.533 35 W N 1.574 122.886 121.300 0.020 0.000 2.303 35 W HA -0.134 4.526 4.660 0.000 0.000 0.287 35 W C 1.747 178.311 176.519 0.075 0.000 1.213 35 W CA 1.199 58.569 57.345 0.042 0.000 1.203 35 W CB -0.360 29.166 29.460 0.111 0.000 1.136 35 W HN 0.230 nan 8.180 nan 0.000 0.547 36 L N -0.971 120.516 121.223 0.440 0.000 2.162 36 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 36 L C 2.521 179.505 176.870 0.189 0.000 1.086 36 L CA 0.921 55.941 54.840 0.300 0.000 0.778 36 L CB -1.357 40.827 42.059 0.208 0.000 0.928 36 L HN -0.213 nan 8.230 nan 0.000 0.446 37 F N 0.314 120.299 119.950 0.058 0.000 2.287 37 F HA -0.228 4.299 4.527 -0.000 0.000 0.301 37 F C 1.897 177.665 175.800 -0.052 0.000 1.069 37 F CA 1.085 59.089 58.000 0.007 0.000 1.372 37 F CB 0.211 39.224 39.000 0.023 0.000 1.056 37 F HN -0.213 nan 8.300 nan 0.000 0.523 38 V N -1.731 118.286 119.914 0.171 0.000 2.484 38 V HA -0.141 3.979 4.120 -0.000 0.000 0.236 38 V C 2.248 178.277 176.094 -0.108 0.000 1.062 38 V CA 1.306 63.588 62.300 -0.030 0.000 1.081 38 V CB -0.418 31.326 31.823 -0.133 0.000 0.751 38 V HN 0.293 nan 8.190 nan 0.000 0.484 39 S N -0.011 115.656 115.700 -0.055 0.000 2.462 39 S HA -0.221 4.249 4.470 -0.000 0.000 0.243 39 S C 1.838 176.450 174.600 0.020 0.000 1.003 39 S CA 2.311 60.515 58.200 0.006 0.000 0.970 39 S CB -0.378 62.955 63.200 0.221 0.000 0.762 39 S HN 0.714 nan 8.310 nan 0.000 0.510 40 T N -0.242 114.307 114.554 -0.009 0.000 2.852 40 T HA 0.337 4.687 4.350 -0.000 0.000 0.256 40 T C 1.631 176.295 174.700 -0.060 0.000 1.038 40 T CA 1.030 63.110 62.100 -0.032 0.000 1.141 40 T CB -0.469 68.353 68.868 -0.077 0.000 0.869 40 T HN 0.723 nan 8.240 nan 0.000 0.439 41 G N 0.254 108.964 108.800 -0.150 0.000 2.192 41 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.193 41 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.193 41 G C 0.767 175.523 174.900 -0.240 0.000 0.999 41 G CA 0.283 45.258 45.100 -0.207 0.000 0.659 41 G HN 0.372 nan 8.290 nan 0.000 0.503 42 L N 1.472 122.532 121.223 -0.271 0.000 1.978 42 L HA 0.151 4.491 4.340 -0.000 0.000 0.218 42 L C 3.154 179.806 176.870 -0.362 0.000 1.075 42 L CA 3.414 58.024 54.840 -0.383 0.000 0.767 42 L CB -0.974 40.680 42.059 -0.676 0.000 0.890 42 L HN 1.060 nan 8.230 nan 0.000 0.434 43 A N -1.121 121.509 122.820 -0.317 0.000 1.883 43 A HA -0.387 3.933 4.320 -0.000 0.000 0.232 43 A C 1.979 179.687 177.584 0.206 0.000 1.671 43 A CA 2.835 55.005 52.037 0.223 0.000 0.748 43 A CB -1.641 17.456 19.000 0.162 0.000 0.850 43 A HN 0.588 nan 8.150 nan 0.000 0.488 44 Y N 0.632 121.022 120.300 0.151 0.000 1.885 44 Y HA -0.308 4.242 4.550 -0.000 0.000 0.233 44 Y C 2.369 178.292 175.900 0.038 0.000 1.104 44 Y CA 1.357 59.516 58.100 0.099 0.000 1.045 44 Y CB -1.456 37.013 38.460 0.015 0.000 0.906 44 Y HN 0.498 nan 8.280 nan 0.000 0.508 45 D N -0.197 120.299 120.400 0.161 0.000 2.311 45 D HA -0.177 4.463 4.640 -0.000 0.000 0.204 45 D C 2.105 178.358 176.300 -0.078 0.000 1.000 45 D CA 1.781 55.793 54.000 0.019 0.000 0.910 45 D CB -0.628 40.154 40.800 -0.031 0.000 0.900 45 D HN 0.295 nan 8.370 nan 0.000 0.463 46 V N -0.055 119.757 119.914 -0.170 0.000 2.273 46 V HA -0.163 3.957 4.120 -0.000 0.000 0.242 46 V C 1.961 177.748 176.094 -0.511 0.000 1.035 46 V CA 1.398 63.423 62.300 -0.458 0.000 1.013 46 V CB -0.562 30.764 31.823 -0.830 0.000 0.652 46 V HN 0.076 nan 8.190 nan 0.000 0.452 47 F N 0.279 120.293 119.950 0.106 0.000 2.746 47 F HA 0.526 5.053 4.527 -0.000 0.000 0.297 47 F C 1.888 177.731 175.800 0.072 0.000 1.113 47 F CA 0.723 58.775 58.000 0.086 0.000 1.367 47 F CB 0.002 39.057 39.000 0.092 0.000 1.111 47 F HN 0.277 nan 8.300 nan 0.000 0.590 48 G N 0.136 109.054 108.800 0.198 0.000 2.195 48 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.246 48 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.246 48 G C 0.411 175.392 174.900 0.136 0.000 0.984 48 G CA 0.098 45.276 45.100 0.130 0.000 0.633 48 G HN 0.234 nan 8.290 nan 0.000 0.525 49 T N 3.217 117.912 114.554 0.235 0.000 2.903 49 T HA 0.350 4.700 4.350 -0.000 0.000 0.299 49 T C -1.930 172.764 174.700 -0.011 0.000 1.041 49 T CA 0.528 62.740 62.100 0.187 0.000 1.138 49 T CB 0.955 70.022 68.868 0.332 0.000 1.040 49 T HN 0.228 nan 8.240 nan 0.000 0.524 50 P HA 0.209 nan 4.420 nan 0.000 0.275 50 P C 0.001 176.796 177.300 -0.841 0.000 1.228 50 P CA -0.597 62.197 63.100 -0.510 0.000 0.786 50 P CB 0.580 31.909 31.700 -0.618 0.000 0.927 51 R N 4.623 124.613 120.500 -0.849 0.000 2.543 51 R HA 0.120 4.460 4.340 -0.000 0.000 0.277 51 R C -1.501 174.425 176.300 -0.624 0.000 1.074 51 R CA -1.811 53.803 56.100 -0.810 0.000 1.076 51 R CB -0.583 29.421 30.300 -0.493 0.000 0.993 51 R HN 0.422 nan 8.270 nan 0.000 0.459 52 P HA -0.185 nan 4.420 nan 0.000 0.227 52 P C 0.245 177.480 177.300 -0.109 0.000 1.145 52 P CA 1.319 64.301 63.100 -0.196 0.000 0.769 52 P CB 0.222 31.932 31.700 0.017 0.000 0.769 53 D N -1.855 118.440 120.400 -0.175 0.000 2.392 53 D HA 0.002 4.642 4.640 -0.000 0.000 0.206 53 D C 0.553 176.803 176.300 -0.084 0.000 1.046 53 D CA 0.173 54.133 54.000 -0.066 0.000 0.865 53 D CB -0.591 40.177 40.800 -0.055 0.000 0.969 53 D HN -0.139 nan 8.370 nan 0.000 0.509 54 S N 0.085 115.641 115.700 -0.240 0.000 3.334 54 S HA 0.276 4.746 4.470 -0.000 0.000 0.188 54 S C -0.744 173.712 174.600 -0.241 0.000 1.404 54 S CA -0.586 57.494 58.200 -0.199 0.000 1.040 54 S CB -0.223 62.848 63.200 -0.216 0.000 1.352 54 S HN 0.182 nan 8.310 nan 0.000 0.501 55 Y N -0.062 120.229 120.300 -0.015 0.000 2.808 55 Y HA 0.386 4.936 4.550 -0.000 0.000 0.244 55 Y C 0.073 175.900 175.900 -0.121 0.000 1.033 55 Y CA -0.387 57.660 58.100 -0.087 0.000 1.415 55 Y CB -0.009 38.417 38.460 -0.057 0.000 1.420 55 Y HN 0.291 nan 8.280 nan 0.000 0.484 56 Y N 0.083 120.494 120.300 0.186 0.000 2.419 56 Y HA 0.606 5.156 4.550 -0.000 0.000 0.328 56 Y C 0.571 176.510 175.900 0.065 0.000 1.162 56 Y CA -1.570 56.591 58.100 0.101 0.000 1.174 56 Y CB 0.582 39.087 38.460 0.074 0.000 1.228 56 Y HN 0.080 nan 8.280 nan 0.000 0.473 57 A N 1.453 124.396 122.820 0.204 0.000 2.387 57 A HA 0.015 4.335 4.320 -0.000 0.000 0.251 57 A C 1.537 179.183 177.584 0.104 0.000 1.113 57 A CA -0.338 51.766 52.037 0.111 0.000 0.794 57 A CB 0.226 19.270 19.000 0.073 0.000 1.069 57 A HN 0.828 nan 8.150 nan 0.000 0.506 58 Q N -0.878 118.956 119.800 0.057 0.000 2.308 58 Q HA -0.186 4.154 4.340 -0.000 0.000 0.209 58 Q C 1.087 177.103 176.000 0.027 0.000 0.985 58 Q CA 2.432 58.258 55.803 0.038 0.000 0.881 58 Q CB -0.004 28.746 28.738 0.020 0.000 0.917 58 Q HN 0.843 nan 8.270 nan 0.000 0.443 59 E N -0.529 119.691 120.200 0.034 0.000 2.933 59 E HA 0.060 4.410 4.350 -0.000 0.000 0.246 59 E C -0.461 176.158 176.600 0.031 0.000 1.066 59 E CA -0.166 56.244 56.400 0.017 0.000 0.984 59 E CB -0.238 29.469 29.700 0.011 0.000 2.860 59 E HN 0.148 nan 8.360 nan 0.000 0.586 60 Q N 1.544 121.371 119.800 0.044 0.000 3.102 60 Q HA -0.245 4.095 4.340 -0.000 0.000 0.402 60 Q C -0.064 176.006 176.000 0.117 0.000 1.186 60 Q CA 1.068 56.911 55.803 0.066 0.000 1.124 60 Q CB 0.250 29.029 28.738 0.069 0.000 1.200 60 Q HN 0.375 nan 8.270 nan 0.000 0.517 61 R N 2.222 122.783 120.500 0.102 0.000 2.466 61 R HA 0.194 4.534 4.340 -0.000 0.000 0.279 61 R C -0.031 176.421 176.300 0.254 0.000 0.976 61 R CA 0.167 56.352 56.100 0.142 0.000 1.081 61 R CB 0.366 30.673 30.300 0.011 0.000 1.215 61 R HN 0.639 nan 8.270 nan 0.000 0.546 62 S N 0.055 115.881 115.700 0.210 0.000 2.640 62 S HA 0.334 4.804 4.470 -0.000 0.000 0.262 62 S C 0.033 174.721 174.600 0.146 0.000 1.232 62 S CA -0.300 57.997 58.200 0.162 0.000 0.988 62 S CB 0.836 64.115 63.200 0.132 0.000 1.034 62 S HN 0.089 nan 8.310 nan 0.000 0.569 63 I N 2.280 122.890 120.570 0.068 0.000 2.499 63 I HA 0.289 4.459 4.170 -0.000 0.000 0.288 63 I C -2.370 173.742 176.117 -0.007 0.000 1.048 63 I CA -2.389 58.888 61.300 -0.038 0.000 1.062 63 I CB 1.461 39.412 38.000 -0.081 0.000 1.238 63 I HN 0.389 nan 8.210 nan 0.000 0.426 64 P HA 0.053 nan 4.420 nan 0.000 0.235 64 P C -0.234 176.828 177.300 -0.396 0.000 1.670 64 P CA -0.221 62.826 63.100 -0.089 0.000 1.017 64 P CB -0.043 31.713 31.700 0.094 0.000 1.945 65 L N 2.129 123.159 121.223 -0.322 0.000 2.410 65 L HA 0.077 4.417 4.340 -0.000 0.000 0.273 65 L C 0.804 177.417 176.870 -0.429 0.000 1.144 65 L CA -0.161 54.506 54.840 -0.290 0.000 0.863 65 L CB 1.122 43.085 42.059 -0.161 0.000 1.140 65 L HN -0.029 nan 8.230 nan 0.000 0.463 66 V N 5.216 124.920 119.914 -0.351 0.000 2.420 66 V HA -0.083 4.037 4.120 -0.000 0.000 0.274 66 V C 1.776 177.725 176.094 -0.242 0.000 1.003 66 V CA 0.564 62.664 62.300 -0.333 0.000 1.092 66 V CB 0.238 31.927 31.823 -0.223 0.000 1.002 66 V HN 1.029 nan 8.190 nan 0.000 0.473 67 T N 2.131 116.538 114.554 -0.244 0.000 2.614 67 T HA -0.133 4.217 4.350 -0.000 0.000 0.263 67 T C 0.787 175.403 174.700 -0.140 0.000 1.055 67 T CA 1.263 63.277 62.100 -0.143 0.000 1.162 67 T CB -0.115 68.711 68.868 -0.071 0.000 0.863 67 T HN 0.790 nan 8.240 nan 0.000 0.414 68 D N 0.840 121.119 120.400 -0.202 0.000 2.530 68 D HA 0.190 4.830 4.640 -0.000 0.000 0.282 68 D C 1.282 177.417 176.300 -0.275 0.000 1.204 68 D CA -0.755 53.075 54.000 -0.283 0.000 1.093 68 D CB 1.080 41.545 40.800 -0.558 0.000 1.154 68 D HN 0.370 nan 8.370 nan 0.000 0.593 69 R N -0.771 119.533 120.500 -0.328 0.000 2.383 69 R HA 0.072 4.412 4.340 -0.000 0.000 0.205 69 R C 2.114 178.351 176.300 -0.105 0.000 0.875 69 R CA 0.259 56.264 56.100 -0.158 0.000 1.039 69 R CB -1.141 29.142 30.300 -0.028 0.000 1.267 69 R HN 0.497 nan 8.270 nan 0.000 0.635 70 F N 1.639 121.592 119.950 0.004 0.000 2.335 70 F HA 0.364 4.891 4.527 -0.000 0.000 0.296 70 F C 1.319 177.125 175.800 0.010 0.000 1.091 70 F CA 0.412 58.416 58.000 0.007 0.000 1.399 70 F CB -0.164 38.840 39.000 0.008 0.000 1.067 70 F HN -0.016 nan 8.300 nan 0.000 0.520 71 E N 0.372 120.389 120.200 -0.305 0.000 2.558 71 E HA 0.408 4.758 4.350 -0.000 0.000 0.205 71 E C 1.779 178.306 176.600 -0.122 0.000 1.006 71 E CA 0.317 56.673 56.400 -0.073 0.000 0.961 71 E CB 0.003 29.678 29.700 -0.042 0.000 1.044 71 E HN 0.295 nan 8.360 nan 0.000 0.465 72 A N 1.466 124.192 122.820 -0.156 0.000 1.893 72 A HA -0.413 3.907 4.320 -0.000 0.000 0.222 72 A C 2.058 179.611 177.584 -0.052 0.000 1.309 72 A CA 2.386 54.352 52.037 -0.119 0.000 0.681 72 A CB -0.684 18.259 19.000 -0.094 0.000 0.842 72 A HN 0.380 nan 8.150 nan 0.000 0.468 73 K N -1.217 119.172 120.400 -0.017 0.000 2.071 73 K HA -0.376 3.944 4.320 -0.000 0.000 0.217 73 K C 2.303 178.924 176.600 0.035 0.000 1.054 73 K CA 2.449 58.743 56.287 0.011 0.000 0.937 73 K CB -0.273 32.240 32.500 0.021 0.000 0.719 73 K HN 0.497 nan 8.250 nan 0.000 0.454 74 Q N 0.691 120.514 119.800 0.040 0.000 2.062 74 Q HA -0.266 4.074 4.340 -0.000 0.000 0.209 74 Q C 2.061 178.125 176.000 0.107 0.000 0.996 74 Q CA 2.270 58.109 55.803 0.061 0.000 0.859 74 Q CB -0.400 28.373 28.738 0.059 0.000 0.920 74 Q HN 0.364 nan 8.270 nan 0.000 0.415 75 Q N -0.470 119.407 119.800 0.129 0.000 1.967 75 Q HA -0.147 4.193 4.340 -0.000 0.000 0.210 75 Q C 2.155 178.427 176.000 0.453 0.000 1.005 75 Q CA 2.146 58.155 55.803 0.344 0.000 0.862 75 Q CB -0.931 27.885 28.738 0.130 0.000 0.939 75 Q HN 0.355 nan 8.270 nan 0.000 0.417 76 V N 0.745 120.762 119.914 0.170 0.000 2.311 76 V HA -0.352 3.768 4.120 -0.000 0.000 0.256 76 V C 2.188 178.383 176.094 0.168 0.000 1.077 76 V CA 2.274 64.653 62.300 0.133 0.000 1.067 76 V CB -0.770 31.075 31.823 0.036 0.000 0.659 76 V HN 0.402 nan 8.190 nan 0.000 0.451 77 E N 0.979 121.252 120.200 0.121 0.000 2.013 77 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 77 E C 2.373 179.014 176.600 0.068 0.000 1.018 77 E CA 2.654 59.099 56.400 0.076 0.000 0.834 77 E CB -0.566 29.166 29.700 0.054 0.000 0.770 77 E HN 0.791 nan 8.360 nan 0.000 0.459 78 T N -1.711 112.875 114.554 0.054 0.000 2.833 78 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 78 T C 1.799 176.441 174.700 -0.097 0.000 1.054 78 T CA 1.209 63.280 62.100 -0.048 0.000 1.135 78 T CB -0.611 68.185 68.868 -0.119 0.000 0.869 78 T HN 0.125 nan 8.240 nan 0.000 0.466 79 F N 0.561 120.503 119.950 -0.014 0.000 2.451 79 F HA 0.291 4.818 4.527 0.000 0.000 0.299 79 F C 2.103 177.894 175.800 -0.016 0.000 1.101 79 F CA 0.373 58.363 58.000 -0.015 0.000 1.436 79 F CB -0.232 38.755 39.000 -0.021 0.000 1.074 79 F HN 0.127 nan 8.300 nan 0.000 0.553 80 L N -0.200 121.103 121.223 0.132 0.000 2.116 80 L HA -0.125 4.215 4.340 -0.000 0.000 0.200 80 L C 2.569 179.454 176.870 0.024 0.000 1.084 80 L CA 1.160 56.040 54.840 0.067 0.000 0.766 80 L CB -0.548 41.541 42.059 0.050 0.000 0.930 80 L HN 0.071 nan 8.230 nan 0.000 0.453 81 E N 0.042 120.248 120.200 0.009 0.000 2.208 81 E HA -0.347 4.003 4.350 -0.000 0.000 0.202 81 E C 1.667 178.256 176.600 -0.018 0.000 1.014 81 E CA 1.561 57.955 56.400 -0.009 0.000 0.819 81 E CB -0.420 29.270 29.700 -0.017 0.000 0.735 81 E HN 0.361 nan 8.360 nan 0.000 0.469 82 Q N 0.968 120.752 119.800 -0.027 0.000 1.618 82 Q HA -0.271 4.069 4.340 -0.000 0.000 0.473 82 Q C 2.165 178.158 176.000 -0.012 0.000 1.030 82 Q CA 3.014 58.794 55.803 -0.037 0.000 0.860 82 Q CB -0.700 28.017 28.738 -0.036 0.000 0.957 82 Q HN 0.505 nan 8.270 nan 0.000 0.387 83 L N -0.941 120.287 121.223 0.009 0.000 2.251 83 L HA -0.313 4.027 4.340 -0.000 0.000 0.226 83 L C 0.872 177.745 176.870 0.004 0.000 1.103 83 L CA 2.497 57.347 54.840 0.017 0.000 0.827 83 L CB -2.391 39.679 42.059 0.018 0.000 0.907 83 L HN 0.598 nan 8.230 nan 0.000 0.449 84 K N 0.000 120.396 120.400 -0.006 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 84 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543