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 1xe0_1_I DATA FIRST_RESID 15 DATA SEQUENCE SQNFLFGCEL KADKKEYSFK VEDDXNEHQL SLRTVSLGAS AKDELHVVEA DATA SEQUENCE EGINYEGKTI KIALASLKPS VQPTVSLGGF EITPPVILRL KSGSGPVYVS DATA SEQUENCE GQHLVA 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.585 174.600 -0.025 0.000 1.055 15 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 15 S CB 0.000 63.206 63.200 0.010 0.000 0.593 16 Q N 0.940 120.724 119.800 -0.026 0.000 2.354 16 Q HA 0.566 4.906 4.340 -0.000 0.000 0.244 16 Q C -0.315 175.590 176.000 -0.160 0.000 0.969 16 Q CA -0.599 55.128 55.803 -0.126 0.000 0.885 16 Q CB 0.722 29.404 28.738 -0.093 0.000 1.241 16 Q HN 0.633 nan 8.270 nan 0.000 0.461 17 N N 1.075 119.532 118.700 -0.406 0.000 2.352 17 N HA 0.431 5.171 4.740 -0.000 0.000 0.291 17 N C -2.006 173.182 175.510 -0.537 0.000 1.040 17 N CA -0.331 52.560 53.050 -0.266 0.000 0.864 17 N CB 0.779 39.168 38.487 -0.165 0.000 1.440 17 N HN 0.354 nan 8.380 nan 0.000 0.483 18 F N 1.439 121.432 119.950 0.073 0.000 2.577 18 F HA 0.513 5.040 4.527 -0.000 0.000 0.318 18 F C 0.302 176.181 175.800 0.132 0.000 1.065 18 F CA -0.994 57.052 58.000 0.076 0.000 0.929 18 F CB 1.341 40.365 39.000 0.040 0.000 1.237 18 F HN 0.100 nan 8.300 nan 0.000 0.468 19 L N 2.305 123.697 121.223 0.281 0.000 2.453 19 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 19 L C -0.728 176.316 176.870 0.289 0.000 1.182 19 L CA 0.212 55.181 54.840 0.214 0.000 0.858 19 L CB 0.336 42.466 42.059 0.118 0.000 1.120 19 L HN 0.522 nan 8.230 nan 0.000 0.474 20 F N 1.984 121.995 119.950 0.103 0.000 2.551 20 F HA 0.791 5.317 4.527 -0.000 0.000 0.316 20 F C -0.000 175.790 175.800 -0.015 0.000 1.089 20 F CA -0.346 57.693 58.000 0.065 0.000 0.915 20 F CB 2.035 41.054 39.000 0.032 0.000 1.186 20 F HN 0.378 nan 8.300 nan 0.000 0.456 21 G N 2.375 110.389 108.800 -1.311 0.000 2.698 21 G HA2 0.606 4.566 3.960 -0.000 0.000 0.293 21 G HA3 0.606 4.566 3.960 -0.000 0.000 0.293 21 G C -1.896 172.339 174.900 -1.108 0.000 1.437 21 G CA -0.451 44.072 45.100 -0.963 0.000 0.852 21 G HN 1.312 nan 8.290 nan 0.000 0.499 22 C N -0.699 118.220 119.300 -0.634 0.000 3.318 22 C HA 0.905 5.365 4.460 -0.000 0.000 0.322 22 C C -0.851 174.025 174.990 -0.190 0.000 1.398 22 C CA -1.021 57.706 59.018 -0.486 0.000 1.339 22 C CB 1.473 28.753 27.740 -0.768 0.000 1.668 22 C HN 1.000 nan 8.230 nan 0.000 0.462 23 E N 0.695 120.795 120.200 -0.166 0.000 2.187 23 E HA 0.749 5.099 4.350 -0.000 0.000 0.268 23 E C -1.643 174.832 176.600 -0.208 0.000 0.896 23 E CA -0.547 55.671 56.400 -0.303 0.000 0.766 23 E CB 1.432 30.988 29.700 -0.240 0.000 1.142 23 E HN 0.733 nan 8.360 nan 0.000 0.408 24 L N 4.508 125.577 121.223 -0.256 0.000 2.365 24 L HA 0.594 4.934 4.340 -0.000 0.000 0.273 24 L C -0.366 176.429 176.870 -0.126 0.000 1.000 24 L CA -0.729 54.043 54.840 -0.112 0.000 0.819 24 L CB 1.685 43.711 42.059 -0.054 0.000 1.284 24 L HN 0.588 nan 8.230 nan 0.000 0.418 25 K N 0.936 121.301 120.400 -0.058 0.000 2.533 25 K HA 0.700 5.020 4.320 -0.000 0.000 0.284 25 K C 0.239 176.837 176.600 -0.003 0.000 1.025 25 K CA -0.547 55.719 56.287 -0.036 0.000 0.900 25 K CB 1.597 34.069 32.500 -0.047 0.000 1.519 25 K HN 0.331 nan 8.250 nan 0.000 0.432 26 A N 0.690 123.517 122.820 0.010 0.000 1.940 26 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 26 A C 1.335 178.923 177.584 0.007 0.000 1.176 26 A CA 2.263 54.307 52.037 0.011 0.000 0.631 26 A CB -1.022 17.985 19.000 0.012 0.000 0.814 26 A HN 0.869 nan 8.150 nan 0.000 0.446 27 D N -2.412 117.991 120.400 0.005 0.000 2.328 27 D HA 0.119 4.759 4.640 -0.000 0.000 0.221 27 D C 0.431 176.735 176.300 0.007 0.000 1.072 27 D CA 0.297 54.300 54.000 0.006 0.000 0.850 27 D CB 0.271 41.075 40.800 0.006 0.000 0.922 27 D HN 0.070 nan 8.370 nan 0.000 0.516 28 K N 0.876 121.280 120.400 0.007 0.000 2.956 28 K HA 0.156 4.476 4.320 -0.000 0.000 0.239 28 K C -0.099 176.511 176.600 0.016 0.000 1.253 28 K CA -0.081 56.215 56.287 0.014 0.000 0.963 28 K CB 0.342 32.850 32.500 0.014 0.000 1.297 28 K HN -0.097 nan 8.250 nan 0.000 0.566 29 K N 0.414 120.825 120.400 0.019 0.000 2.361 29 K HA 0.095 4.415 4.320 -0.000 0.000 0.196 29 K C -0.213 176.410 176.600 0.038 0.000 1.039 29 K CA 0.652 56.952 56.287 0.021 0.000 1.001 29 K CB 0.569 33.079 32.500 0.017 0.000 0.795 29 K HN 0.385 nan 8.250 nan 0.000 0.495 30 E N -0.205 120.025 120.200 0.050 0.000 2.266 30 E HA 0.226 4.576 4.350 -0.000 0.000 0.268 30 E C -1.710 174.967 176.600 0.128 0.000 0.879 30 E CA -0.873 55.571 56.400 0.073 0.000 0.762 30 E CB 1.958 31.678 29.700 0.034 0.000 1.199 30 E HN -0.050 nan 8.360 nan 0.000 0.422 31 Y N 1.158 121.488 120.300 0.050 0.000 2.338 31 Y HA 0.291 4.841 4.550 -0.000 0.000 0.333 31 Y C -0.811 175.154 175.900 0.109 0.000 0.968 31 Y CA -0.650 57.502 58.100 0.087 0.000 1.123 31 Y CB 1.819 40.354 38.460 0.126 0.000 1.165 31 Y HN 0.453 nan 8.280 nan 0.000 0.452 32 S N 7.355 122.763 115.700 -0.486 0.000 2.422 32 S HA 0.364 4.834 4.470 -0.000 0.000 0.298 32 S C -1.194 173.221 174.600 -0.309 0.000 1.118 32 S CA -0.443 57.591 58.200 -0.276 0.000 1.083 32 S CB -0.226 62.855 63.200 -0.199 0.000 0.971 32 S HN 0.544 nan 8.310 nan 0.000 0.478 33 F N 7.420 127.302 119.950 -0.114 0.000 2.371 33 F HA 0.538 5.065 4.527 -0.000 0.000 0.363 33 F C 0.084 175.850 175.800 -0.056 0.000 1.122 33 F CA -0.499 57.512 58.000 0.019 0.000 1.129 33 F CB 0.494 39.532 39.000 0.064 0.000 1.173 33 F HN 0.626 nan 8.300 nan 0.000 0.489 34 K N 4.811 124.878 120.400 -0.555 0.000 2.477 34 K HA 0.788 5.108 4.320 -0.000 0.000 0.255 34 K C -2.210 174.016 176.600 -0.624 0.000 0.952 34 K CA -1.029 54.959 56.287 -0.499 0.000 0.826 34 K CB 2.262 34.610 32.500 -0.253 0.000 1.331 34 K HN 0.296 nan 8.250 nan 0.000 0.437 35 V N 1.532 121.150 119.914 -0.492 0.000 2.483 35 V HA 0.210 4.330 4.120 -0.000 0.000 0.297 35 V C -0.261 175.651 176.094 -0.304 0.000 1.027 35 V CA -0.892 61.136 62.300 -0.453 0.000 0.855 35 V CB 1.408 32.837 31.823 -0.656 0.000 0.995 35 V HN 0.801 nan 8.190 nan 0.000 0.424 36 E N 2.785 122.845 120.200 -0.234 0.000 2.481 36 E HA -0.040 4.309 4.350 -0.000 0.000 0.263 36 E C 0.187 176.703 176.600 -0.142 0.000 0.992 36 E CA -0.098 56.211 56.400 -0.152 0.000 0.938 36 E CB 0.672 30.305 29.700 -0.112 0.000 0.933 36 E HN 0.619 nan 8.360 nan 0.000 0.453 37 D N 2.851 123.201 120.400 -0.083 0.000 2.389 37 D HA -0.092 4.548 4.640 -0.000 0.000 0.221 37 D C -0.341 175.960 176.300 0.001 0.000 0.974 37 D CA 1.112 55.085 54.000 -0.045 0.000 0.923 37 D CB -0.142 40.642 40.800 -0.027 0.000 0.892 37 D HN 0.435 nan 8.370 nan 0.000 0.518 41 E N 2.355 122.610 120.200 0.091 0.000 2.166 41 E HA 0.316 4.666 4.350 -0.000 0.000 0.275 41 E C -1.176 175.473 176.600 0.081 0.000 0.941 41 E CA -0.095 56.382 56.400 0.128 0.000 0.784 41 E CB 0.532 30.279 29.700 0.079 0.000 1.115 41 E HN 0.114 nan 8.360 nan 0.000 0.399 42 H N 3.689 122.834 119.070 0.125 0.000 2.529 42 H HA 0.457 5.013 4.556 -0.000 0.000 0.348 42 H C -0.517 174.878 175.328 0.111 0.000 1.152 42 H CA -0.979 55.176 56.048 0.179 0.000 1.202 42 H CB 1.699 31.588 29.762 0.211 0.000 1.562 42 H HN 0.459 nan 8.280 nan 0.000 0.515 43 Q N 2.017 121.920 119.800 0.172 0.000 2.309 43 Q HA 0.204 4.544 4.340 -0.000 0.000 0.273 43 Q C -1.183 174.771 176.000 -0.077 0.000 1.040 43 Q CA -0.980 54.856 55.803 0.056 0.000 0.834 43 Q CB 3.467 32.234 28.738 0.049 0.000 1.345 43 Q HN 0.406 nan 8.270 nan 0.000 0.414 44 L N 1.398 122.467 121.223 -0.256 0.000 2.257 44 L HA 0.407 4.747 4.340 -0.000 0.000 0.290 44 L C -0.400 176.289 176.870 -0.301 0.000 1.044 44 L CA 0.215 54.729 54.840 -0.543 0.000 0.810 44 L CB 1.477 42.850 42.059 -1.144 0.000 1.193 44 L HN 0.506 nan 8.230 nan 0.000 0.425 45 S N 6.181 121.773 115.700 -0.179 0.000 2.415 45 S HA 0.488 4.958 4.470 -0.000 0.000 0.313 45 S C -0.280 174.285 174.600 -0.059 0.000 1.067 45 S CA -0.683 57.476 58.200 -0.068 0.000 1.099 45 S CB -0.252 62.950 63.200 0.002 0.000 0.991 45 S HN 0.587 nan 8.310 nan 0.000 0.491 46 L N 5.905 127.096 121.223 -0.053 0.000 2.367 46 L HA 0.437 4.777 4.340 -0.000 0.000 0.275 46 L C 1.601 178.501 176.870 0.049 0.000 1.129 46 L CA -0.559 54.262 54.840 -0.031 0.000 0.839 46 L CB 0.559 42.570 42.059 -0.079 0.000 1.133 46 L HN 0.596 nan 8.230 nan 0.000 0.453 47 R N 1.089 121.621 120.500 0.054 0.000 2.119 47 R HA 0.183 4.523 4.340 -0.000 0.000 0.202 47 R C 0.472 176.805 176.300 0.056 0.000 1.114 47 R CA 0.834 56.968 56.100 0.057 0.000 1.089 47 R CB 0.549 30.879 30.300 0.051 0.000 1.000 47 R HN 0.786 nan 8.270 nan 0.000 0.487 48 T N -1.765 112.822 114.554 0.055 0.000 2.896 48 T HA 0.628 4.977 4.350 -0.000 0.000 0.297 48 T C -0.637 174.095 174.700 0.054 0.000 1.108 48 T CA -0.721 61.408 62.100 0.049 0.000 1.004 48 T CB 2.459 71.349 68.868 0.036 0.000 1.159 48 T HN -0.172 nan 8.240 nan 0.000 0.499 49 V N 2.292 122.236 119.914 0.049 0.000 2.588 49 V HA 0.840 4.960 4.120 -0.000 0.000 0.304 49 V C -0.236 175.886 176.094 0.047 0.000 1.042 49 V CA -0.638 61.692 62.300 0.050 0.000 0.877 49 V CB 1.554 33.402 31.823 0.041 0.000 0.996 49 V HN 1.348 nan 8.190 nan 0.000 0.425 50 S N 4.543 120.283 115.700 0.066 0.000 2.556 50 S HA 0.788 5.258 4.470 -0.000 0.000 0.271 50 S C -1.209 173.438 174.600 0.078 0.000 1.135 50 S CA -0.901 57.334 58.200 0.058 0.000 0.858 50 S CB 1.673 64.903 63.200 0.050 0.000 1.114 50 S HN 0.486 nan 8.310 nan 0.000 0.468 51 L N 2.211 123.445 121.223 0.018 0.000 2.292 51 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 51 L C 1.164 178.070 176.870 0.060 0.000 1.065 51 L CA -0.637 54.184 54.840 -0.032 0.000 0.806 51 L CB 1.000 42.978 42.059 -0.135 0.000 1.175 51 L HN 1.029 nan 8.230 nan 0.000 0.431 52 G N 1.141 110.030 108.800 0.148 0.000 2.572 52 G HA2 0.348 4.308 3.960 -0.000 0.000 0.261 52 G HA3 0.348 4.308 3.960 -0.000 0.000 0.261 52 G C 0.904 175.848 174.900 0.073 0.000 1.197 52 G CA 0.130 45.355 45.100 0.208 0.000 0.870 52 G HN 0.843 nan 8.290 nan 0.000 0.548 53 A N 0.110 122.960 122.820 0.049 0.000 2.019 53 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 53 A C 2.485 180.087 177.584 0.031 0.000 1.164 53 A CA 2.317 54.369 52.037 0.024 0.000 0.644 53 A CB -0.452 18.554 19.000 0.010 0.000 0.805 53 A HN 1.110 nan 8.150 nan 0.000 0.449 54 S N -0.512 115.214 115.700 0.043 0.000 2.558 54 S HA 0.490 4.960 4.470 -0.000 0.000 0.217 54 S C 0.970 175.600 174.600 0.049 0.000 0.975 54 S CA 0.239 58.465 58.200 0.042 0.000 0.912 54 S CB -0.573 62.654 63.200 0.044 0.000 0.776 54 S HN 0.851 nan 8.310 nan 0.000 0.526 55 A N 2.173 125.017 122.820 0.040 0.000 2.511 55 A HA 0.311 4.631 4.320 -0.000 0.000 0.242 55 A C 0.391 178.051 177.584 0.126 0.000 1.069 55 A CA -0.265 51.811 52.037 0.064 0.000 0.763 55 A CB 0.009 18.956 19.000 -0.088 0.000 1.001 55 A HN 0.522 nan 8.150 nan 0.000 0.498 56 K N 1.260 121.773 120.400 0.189 0.000 2.295 56 K HA 0.040 4.360 4.320 -0.000 0.000 0.270 56 K C -0.475 176.227 176.600 0.171 0.000 1.011 56 K CA -0.320 56.046 56.287 0.133 0.000 0.953 56 K CB 0.434 32.978 32.500 0.073 0.000 0.956 56 K HN 0.666 nan 8.250 nan 0.000 0.477 57 D N 3.705 124.161 120.400 0.094 0.000 2.541 57 D HA 0.004 4.643 4.640 -0.000 0.000 0.231 57 D C -0.861 175.469 176.300 0.049 0.000 1.163 57 D CA 0.332 54.381 54.000 0.082 0.000 1.077 57 D CB -0.176 40.655 40.800 0.050 0.000 1.110 57 D HN 0.524 nan 8.370 nan 0.000 0.499 58 E N 0.372 120.599 120.200 0.046 0.000 2.454 58 E HA 0.359 4.709 4.350 -0.000 0.000 0.279 58 E C -1.116 175.461 176.600 -0.038 0.000 1.029 58 E CA -1.165 55.209 56.400 -0.043 0.000 0.831 58 E CB 0.608 30.223 29.700 -0.141 0.000 1.405 58 E HN -0.031 nan 8.360 nan 0.000 0.463 59 L N 2.023 123.209 121.223 -0.062 0.000 2.367 59 L HA 0.234 4.574 4.340 -0.000 0.000 0.275 59 L C -0.660 176.153 176.870 -0.094 0.000 1.129 59 L CA 0.310 55.148 54.840 -0.003 0.000 0.839 59 L CB -0.035 42.026 42.059 0.002 0.000 1.133 59 L HN 0.509 nan 8.230 nan 0.000 0.453 60 H N 4.179 123.254 119.070 0.009 0.000 2.466 60 H HA 0.543 5.099 4.556 -0.000 0.000 0.338 60 H C -1.037 174.296 175.328 0.008 0.000 1.091 60 H CA -0.867 55.184 56.048 0.006 0.000 1.207 60 H CB 1.959 31.723 29.762 0.003 0.000 1.466 60 H HN 0.301 nan 8.280 nan 0.000 0.493 61 V N 4.065 124.040 119.914 0.102 0.000 2.444 61 V HA 0.179 4.299 4.120 -0.000 0.000 0.294 61 V C -0.022 176.106 176.094 0.055 0.000 1.022 61 V CA -0.804 61.535 62.300 0.065 0.000 0.850 61 V CB 1.907 33.753 31.823 0.039 0.000 0.992 61 V HN 0.450 nan 8.190 nan 0.000 0.426 62 V N 5.111 125.054 119.914 0.047 0.000 2.435 62 V HA 0.536 4.656 4.120 -0.000 0.000 0.290 62 V C 0.041 176.148 176.094 0.022 0.000 1.030 62 V CA -0.512 61.807 62.300 0.032 0.000 0.881 62 V CB 1.608 33.446 31.823 0.026 0.000 0.983 62 V HN 1.061 nan 8.190 nan 0.000 0.445 63 E N 3.981 124.190 120.200 0.015 0.000 2.263 63 E HA 0.865 5.215 4.350 -0.000 0.000 0.264 63 E C -0.856 175.736 176.600 -0.013 0.000 0.923 63 E CA -1.061 55.342 56.400 0.005 0.000 0.802 63 E CB 2.425 32.133 29.700 0.013 0.000 1.228 63 E HN 0.684 nan 8.360 nan 0.000 0.417 64 A N 1.938 124.737 122.820 -0.035 0.000 2.342 64 A HA 0.422 4.742 4.320 -0.000 0.000 0.323 64 A C -0.868 176.700 177.584 -0.027 0.000 1.125 64 A CA -0.691 51.311 52.037 -0.058 0.000 0.785 64 A CB 1.350 20.259 19.000 -0.152 0.000 1.221 64 A HN 0.732 nan 8.150 nan 0.000 0.463 65 E N 1.887 122.079 120.200 -0.014 0.000 2.191 65 E HA 0.604 4.954 4.350 -0.000 0.000 0.263 65 E C -0.082 176.517 176.600 -0.002 0.000 0.881 65 E CA -0.364 56.035 56.400 -0.002 0.000 0.757 65 E CB 1.593 31.295 29.700 0.003 0.000 1.147 65 E HN 1.021 nan 8.360 nan 0.000 0.414 66 G N 3.227 112.029 108.800 0.004 0.000 2.548 66 G HA2 0.268 4.228 3.960 -0.000 0.000 0.301 66 G HA3 0.268 4.228 3.960 -0.000 0.000 0.301 66 G C -1.203 173.709 174.900 0.019 0.000 1.349 66 G CA -0.808 44.297 45.100 0.009 0.000 0.792 66 G HN 0.402 nan 8.290 nan 0.000 0.481 67 I N 2.393 122.977 120.570 0.025 0.000 2.533 67 I HA 0.147 4.317 4.170 -0.000 0.000 0.284 67 I C 0.649 176.798 176.117 0.053 0.000 1.109 67 I CA -0.751 60.567 61.300 0.029 0.000 1.412 67 I CB 0.224 38.241 38.000 0.028 0.000 1.396 67 I HN 0.684 nan 8.210 nan 0.000 0.543 68 N N 6.472 125.202 118.700 0.051 0.000 2.366 68 N HA -0.030 4.710 4.740 -0.000 0.000 0.277 68 N C 0.657 176.232 175.510 0.107 0.000 1.275 68 N CA -0.109 52.999 53.050 0.096 0.000 0.964 68 N CB -0.032 38.513 38.487 0.095 0.000 1.167 68 N HN 0.540 nan 8.380 nan 0.000 0.568 69 Y N -2.421 117.892 120.300 0.020 0.000 2.616 69 Y HA 0.296 4.846 4.550 -0.000 0.000 0.296 69 Y C 0.666 176.574 175.900 0.014 0.000 1.154 69 Y CA 0.531 58.642 58.100 0.018 0.000 1.325 69 Y CB -0.295 38.175 38.460 0.017 0.000 1.007 69 Y HN 0.507 nan 8.280 nan 0.000 0.542 70 E N 0.676 120.566 120.200 -0.516 0.000 2.463 70 E HA 0.170 4.520 4.350 -0.000 0.000 0.193 70 E C 1.352 177.842 176.600 -0.183 0.000 1.041 70 E CA 0.459 56.596 56.400 -0.439 0.000 0.879 70 E CB 0.065 29.467 29.700 -0.497 0.000 0.997 70 E HN 0.723 nan 8.360 nan 0.000 0.478 71 G N 2.360 111.098 108.800 -0.103 0.000 2.153 71 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 71 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 71 G C 0.112 174.987 174.900 -0.042 0.000 0.994 71 G CA 0.424 45.495 45.100 -0.050 0.000 0.698 71 G HN 0.167 nan 8.290 nan 0.000 0.521 72 K N 0.521 120.893 120.400 -0.048 0.000 2.164 72 K HA 0.506 4.826 4.320 -0.000 0.000 0.258 72 K C 0.092 176.684 176.600 -0.013 0.000 0.951 72 K CA -0.542 55.725 56.287 -0.033 0.000 0.844 72 K CB 1.305 33.779 32.500 -0.044 0.000 1.099 72 K HN 0.078 nan 8.250 nan 0.000 0.435 73 T N 3.732 118.281 114.554 -0.008 0.000 2.834 73 T HA 0.234 4.584 4.350 -0.000 0.000 0.298 73 T C 0.449 175.152 174.700 0.005 0.000 0.966 73 T CA -0.205 61.895 62.100 0.001 0.000 1.141 73 T CB -0.239 68.628 68.868 -0.002 0.000 0.905 73 T HN 0.469 nan 8.240 nan 0.000 0.535 74 I N -0.330 120.248 120.570 0.015 0.000 3.067 74 I HA 0.738 4.908 4.170 -0.000 0.000 0.312 74 I C -0.806 175.323 176.117 0.019 0.000 1.073 74 I CA -1.476 59.837 61.300 0.020 0.000 1.016 74 I CB 2.142 40.161 38.000 0.033 0.000 1.227 74 I HN 0.277 nan 8.210 nan 0.000 0.456 75 K N 4.503 124.916 120.400 0.021 0.000 2.323 75 K HA 0.672 4.992 4.320 -0.000 0.000 0.259 75 K C -1.080 175.537 176.600 0.028 0.000 0.947 75 K CA -0.561 55.737 56.287 0.019 0.000 0.819 75 K CB 2.462 34.971 32.500 0.015 0.000 1.109 75 K HN 0.707 nan 8.250 nan 0.000 0.429 76 I N -1.092 119.495 120.570 0.028 0.000 2.582 76 I HA 0.650 4.820 4.170 -0.000 0.000 0.292 76 I C -0.664 175.478 176.117 0.041 0.000 1.066 76 I CA -1.127 60.202 61.300 0.048 0.000 1.053 76 I CB 2.142 40.190 38.000 0.081 0.000 1.241 76 I HN 0.529 nan 8.210 nan 0.000 0.421 77 A N 6.122 128.973 122.820 0.051 0.000 2.362 77 A HA 0.581 4.901 4.320 -0.000 0.000 0.276 77 A C 0.568 178.195 177.584 0.071 0.000 1.153 77 A CA -0.519 51.546 52.037 0.048 0.000 0.813 77 A CB 0.662 19.689 19.000 0.045 0.000 1.081 77 A HN 0.949 nan 8.150 nan 0.000 0.507 78 L N 1.431 122.690 121.223 0.059 0.000 2.269 78 L HA 0.388 4.728 4.340 -0.000 0.000 0.200 78 L C 1.091 178.015 176.870 0.089 0.000 1.069 78 L CA 1.105 55.997 54.840 0.087 0.000 0.804 78 L CB -0.097 41.974 42.059 0.019 0.000 0.987 78 L HN 0.801 nan 8.230 nan 0.000 0.468 79 A N -1.145 121.712 122.820 0.062 0.000 2.604 79 A HA 0.677 4.997 4.320 -0.000 0.000 0.295 79 A C -1.110 176.508 177.584 0.056 0.000 1.067 79 A CA -0.324 51.748 52.037 0.060 0.000 0.683 79 A CB 1.576 20.611 19.000 0.058 0.000 1.281 79 A HN -0.096 nan 8.150 nan 0.000 0.407 80 S N 0.773 116.506 115.700 0.055 0.000 2.552 80 S HA 0.727 5.197 4.470 -0.000 0.000 0.314 80 S C -0.774 173.865 174.600 0.065 0.000 1.099 80 S CA -0.384 57.852 58.200 0.060 0.000 1.070 80 S CB 0.570 63.799 63.200 0.048 0.000 0.998 80 S HN 0.543 nan 8.310 nan 0.000 0.474 81 L N 2.629 123.905 121.223 0.088 0.000 2.354 81 L HA 0.693 5.033 4.340 -0.000 0.000 0.264 81 L C -0.444 176.502 176.870 0.126 0.000 1.008 81 L CA -0.874 54.013 54.840 0.078 0.000 0.819 81 L CB 2.210 44.294 42.059 0.042 0.000 1.339 81 L HN 0.447 nan 8.230 nan 0.000 0.420 82 K N 1.888 122.346 120.400 0.096 0.000 2.513 82 K HA 0.407 4.726 4.320 -0.000 0.000 0.251 82 K C -2.310 174.335 176.600 0.074 0.000 0.939 82 K CA -1.464 54.895 56.287 0.120 0.000 0.793 82 K CB 2.916 35.468 32.500 0.087 0.000 1.241 82 K HN 0.069 nan 8.250 nan 0.000 0.431 83 P HA -0.144 nan 4.420 nan 0.000 0.218 83 P C 0.562 177.882 177.300 0.034 0.000 1.148 83 P CA 1.087 64.211 63.100 0.040 0.000 0.822 83 P CB 0.222 31.949 31.700 0.045 0.000 0.784 84 S N -2.881 112.842 115.700 0.039 0.000 2.577 84 S HA 0.184 4.654 4.470 -0.000 0.000 0.219 84 S C 1.240 175.855 174.600 0.025 0.000 0.962 84 S CA -0.131 58.086 58.200 0.028 0.000 0.921 84 S CB -0.550 62.666 63.200 0.027 0.000 0.789 84 S HN -0.058 nan 8.310 nan 0.000 0.497 85 V N 0.055 119.986 119.914 0.029 0.000 3.102 85 V HA 0.412 4.532 4.120 -0.000 0.000 0.225 85 V C 0.323 176.431 176.094 0.023 0.000 1.301 85 V CA 0.217 62.532 62.300 0.025 0.000 1.308 85 V CB 0.428 32.269 31.823 0.029 0.000 1.129 85 V HN 0.532 nan 8.190 nan 0.000 0.502 86 Q N 0.405 120.221 119.800 0.027 0.000 3.737 86 Q HA 0.203 4.543 4.340 -0.000 0.000 0.182 86 Q C -2.462 173.552 176.000 0.024 0.000 0.855 86 Q CA -0.920 54.898 55.803 0.024 0.000 0.781 86 Q CB 2.183 30.937 28.738 0.027 0.000 1.464 86 Q HN 0.270 nan 8.270 nan 0.000 0.462 87 P HA 0.007 nan 4.420 nan 0.000 0.229 87 P C -0.114 177.190 177.300 0.006 0.000 1.160 87 P CA 0.608 63.711 63.100 0.006 0.000 0.777 87 P CB 0.490 32.191 31.700 0.003 0.000 0.814 88 T N -0.046 114.515 114.554 0.013 0.000 2.916 88 T HA 0.431 4.781 4.350 -0.000 0.000 0.298 88 T C -0.895 173.818 174.700 0.022 0.000 1.031 88 T CA -0.423 61.687 62.100 0.017 0.000 0.993 88 T CB 2.395 71.271 68.868 0.012 0.000 1.045 88 T HN -0.385 nan 8.240 nan 0.000 0.454 89 V N 2.442 122.374 119.914 0.029 0.000 2.444 89 V HA 0.555 4.675 4.120 -0.000 0.000 0.294 89 V C 0.146 176.263 176.094 0.038 0.000 1.022 89 V CA -0.764 61.556 62.300 0.034 0.000 0.850 89 V CB 1.925 33.773 31.823 0.042 0.000 0.992 89 V HN 0.929 nan 8.190 nan 0.000 0.426 90 S N 4.472 120.192 115.700 0.033 0.000 2.489 90 S HA 0.434 4.904 4.470 -0.000 0.000 0.277 90 S C 0.873 175.502 174.600 0.048 0.000 1.230 90 S CA -0.550 57.672 58.200 0.037 0.000 1.053 90 S CB 0.543 63.759 63.200 0.026 0.000 0.955 90 S HN 0.613 nan 8.310 nan 0.000 0.488 91 L N 4.565 125.829 121.223 0.068 0.000 2.509 91 L HA 0.256 4.596 4.340 -0.000 0.000 0.222 91 L C 2.006 178.922 176.870 0.077 0.000 1.123 91 L CA 0.403 55.303 54.840 0.100 0.000 0.856 91 L CB -0.700 41.458 42.059 0.165 0.000 0.985 91 L HN 0.992 nan 8.230 nan 0.000 0.456 92 G N 0.329 109.161 108.800 0.053 0.000 2.155 92 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 92 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 92 G C 0.778 175.700 174.900 0.037 0.000 0.983 92 G CA 0.270 45.389 45.100 0.032 0.000 0.676 92 G HN 0.811 nan 8.290 nan 0.000 0.528 93 G N -1.183 107.657 108.800 0.067 0.000 2.600 93 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.251 93 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.251 93 G C 0.011 174.981 174.900 0.116 0.000 1.142 93 G CA 0.174 45.316 45.100 0.069 0.000 0.994 93 G HN 1.561 nan 8.290 nan 0.000 0.511 94 F N 1.715 121.649 119.950 -0.027 0.000 2.494 94 F HA 0.324 4.851 4.527 -0.000 0.000 0.351 94 F C 0.878 176.647 175.800 -0.053 0.000 1.205 94 F CA -0.725 57.256 58.000 -0.033 0.000 1.125 94 F CB 0.281 39.264 39.000 -0.029 0.000 1.268 94 F HN 0.303 nan 8.300 nan 0.000 0.593 95 E N 6.578 126.956 120.200 0.297 0.000 2.338 95 E HA 0.335 4.685 4.350 -0.000 0.000 0.272 95 E C -0.548 176.137 176.600 0.143 0.000 1.029 95 E CA -0.113 56.369 56.400 0.136 0.000 0.872 95 E CB 1.838 31.588 29.700 0.084 0.000 1.015 95 E HN 0.581 nan 8.360 nan 0.000 0.417 96 I N 1.763 122.331 120.570 -0.003 0.000 2.656 96 I HA 0.135 4.305 4.170 -0.000 0.000 0.292 96 I C -0.357 175.749 176.117 -0.019 0.000 1.144 96 I CA -0.697 60.584 61.300 -0.030 0.000 1.038 96 I CB 2.418 40.317 38.000 -0.169 0.000 1.244 96 I HN 0.337 nan 8.210 nan 0.000 0.420 97 T N 6.777 121.349 114.554 0.030 0.000 2.794 97 T HA 0.271 4.621 4.350 -0.000 0.000 0.296 97 T C -2.285 172.458 174.700 0.071 0.000 0.949 97 T CA -0.970 61.166 62.100 0.060 0.000 1.101 97 T CB 0.498 69.404 68.868 0.064 0.000 0.905 97 T HN 0.333 nan 8.240 nan 0.000 0.516 98 P HA 0.212 nan 4.420 nan 0.000 0.270 98 P C -2.426 174.898 177.300 0.040 0.000 1.223 98 P CA -1.272 61.905 63.100 0.128 0.000 0.785 98 P CB -0.417 31.339 31.700 0.093 0.000 0.923 99 P HA 0.230 nan 4.420 nan 0.000 0.277 99 P C -0.938 176.397 177.300 0.059 0.000 1.240 99 P CA -0.140 62.971 63.100 0.017 0.000 0.798 99 P CB 1.016 32.699 31.700 -0.029 0.000 0.979 100 V N 3.005 122.982 119.914 0.105 0.000 2.932 100 V HA 0.443 4.563 4.120 -0.000 0.000 0.307 100 V C -0.844 175.298 176.094 0.079 0.000 1.147 100 V CA -0.937 61.400 62.300 0.062 0.000 0.951 100 V CB 2.062 33.890 31.823 0.008 0.000 1.031 100 V HN 0.370 nan 8.190 nan 0.000 0.426 101 I N 6.382 126.977 120.570 0.042 0.000 2.359 101 I HA 0.472 4.642 4.170 -0.000 0.000 0.294 101 I C -0.513 175.640 176.117 0.060 0.000 0.987 101 I CA -0.393 60.940 61.300 0.055 0.000 1.225 101 I CB 1.623 39.636 38.000 0.023 0.000 1.366 101 I HN 0.415 nan 8.210 nan 0.000 0.466 102 L N 6.723 128.017 121.223 0.119 0.000 2.317 102 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 102 L C -0.176 176.748 176.870 0.090 0.000 1.024 102 L CA -0.596 54.299 54.840 0.092 0.000 0.810 102 L CB 1.480 43.617 42.059 0.130 0.000 1.240 102 L HN 0.569 nan 8.230 nan 0.000 0.427 103 R N 2.690 123.221 120.500 0.050 0.000 2.621 103 R HA 0.467 4.807 4.340 -0.000 0.000 0.284 103 R C -1.544 174.775 176.300 0.032 0.000 0.998 103 R CA -0.919 55.205 56.100 0.041 0.000 0.895 103 R CB 1.897 32.214 30.300 0.028 0.000 1.195 103 R HN 0.501 nan 8.270 nan 0.000 0.450 104 L N 5.142 126.383 121.223 0.030 0.000 2.363 104 L HA 0.216 4.556 4.340 -0.000 0.000 0.286 104 L C 1.121 178.007 176.870 0.025 0.000 1.106 104 L CA 0.549 55.408 54.840 0.031 0.000 0.859 104 L CB 0.590 42.668 42.059 0.031 0.000 1.223 104 L HN 0.784 nan 8.230 nan 0.000 0.446 105 K N 2.233 122.648 120.400 0.024 0.000 2.167 105 K HA 0.040 4.360 4.320 -0.000 0.000 0.203 105 K C 0.143 176.747 176.600 0.007 0.000 1.052 105 K CA 1.039 57.335 56.287 0.015 0.000 0.956 105 K CB 0.262 32.772 32.500 0.017 0.000 0.735 105 K HN 0.779 nan 8.250 nan 0.000 0.451 106 S N -1.950 113.754 115.700 0.007 0.000 2.643 106 S HA 0.613 5.083 4.470 -0.000 0.000 0.270 106 S C -0.281 174.289 174.600 -0.051 0.000 1.166 106 S CA -0.486 57.702 58.200 -0.022 0.000 0.815 106 S CB 1.374 64.554 63.200 -0.033 0.000 1.139 106 S HN 0.525 nan 8.310 nan 0.000 0.472 107 G N 0.777 109.497 108.800 -0.133 0.000 2.795 107 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.664 107 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.664 107 G C 0.646 175.487 174.900 -0.098 0.000 1.381 107 G CA 0.529 45.453 45.100 -0.294 0.000 0.853 107 G HN 2.145 nan 8.290 nan 0.000 0.545 108 S N 0.084 115.732 115.700 -0.088 0.000 2.395 108 S HA 0.409 4.879 4.470 -0.000 0.000 0.225 108 S C 2.334 177.035 174.600 0.169 0.000 1.027 108 S CA 1.520 59.767 58.200 0.080 0.000 0.965 108 S CB -0.537 62.717 63.200 0.091 0.000 0.812 108 S HN 2.932 nan 8.310 nan 0.000 0.482 109 G N 1.996 111.019 108.800 0.371 0.000 2.692 109 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.248 109 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.248 109 G C -2.880 172.038 174.900 0.031 0.000 1.340 109 G CA -0.327 44.825 45.100 0.088 0.000 0.896 109 G HN 0.580 nan 8.290 nan 0.000 0.570 110 P HA 0.470 nan 4.420 nan 0.000 0.271 110 P C -0.258 176.869 177.300 -0.287 0.000 1.216 110 P CA -0.138 62.839 63.100 -0.204 0.000 0.776 110 P CB 1.299 32.859 31.700 -0.234 0.000 0.881 111 V N 3.855 123.536 119.914 -0.388 0.000 2.680 111 V HA 0.406 4.525 4.120 -0.000 0.000 0.309 111 V C -0.557 175.244 176.094 -0.488 0.000 1.052 111 V CA -0.485 61.640 62.300 -0.292 0.000 0.908 111 V CB 1.386 33.122 31.823 -0.144 0.000 1.001 111 V HN 0.411 nan 8.190 nan 0.000 0.431 112 Y N 1.774 122.041 120.300 -0.054 0.000 2.485 112 Y HA 0.743 5.293 4.550 -0.000 0.000 0.345 112 Y C -0.124 175.749 175.900 -0.045 0.000 0.998 112 Y CA -0.955 57.109 58.100 -0.060 0.000 1.059 112 Y CB 2.252 40.671 38.460 -0.068 0.000 1.234 112 Y HN 0.345 nan 8.280 nan 0.000 0.461 113 V N 2.241 122.203 119.914 0.079 0.000 2.604 113 V HA 0.650 4.770 4.120 -0.000 0.000 0.305 113 V C -0.528 175.608 176.094 0.070 0.000 1.043 113 V CA -0.838 61.507 62.300 0.075 0.000 0.888 113 V CB 1.766 33.642 31.823 0.087 0.000 0.995 113 V HN 0.840 nan 8.190 nan 0.000 0.429 114 S N 2.511 118.265 115.700 0.090 0.000 2.600 114 S HA 1.028 5.498 4.470 -0.000 0.000 0.300 114 S C -0.150 174.549 174.600 0.164 0.000 1.087 114 S CA 0.073 58.331 58.200 0.098 0.000 0.965 114 S CB 2.327 65.554 63.200 0.046 0.000 1.089 114 S HN 1.566 nan 8.310 nan 0.000 0.496 115 G N 0.755 109.688 108.800 0.222 0.000 2.393 115 G HA2 0.454 4.414 3.960 -0.000 0.000 0.264 115 G HA3 0.454 4.414 3.960 -0.000 0.000 0.264 115 G C -2.207 172.807 174.900 0.191 0.000 1.221 115 G CA -0.804 44.392 45.100 0.160 0.000 0.912 115 G HN 0.770 nan 8.290 nan 0.000 0.483 116 Q N -0.295 119.582 119.800 0.127 0.000 2.345 116 Q HA 0.522 4.862 4.340 -0.000 0.000 0.268 116 Q C -1.253 174.850 176.000 0.172 0.000 1.054 116 Q CA -0.947 54.956 55.803 0.166 0.000 0.835 116 Q CB 2.546 31.347 28.738 0.104 0.000 1.339 116 Q HN 0.548 nan 8.270 nan 0.000 0.447 117 H N 2.795 121.982 119.070 0.195 0.000 2.581 117 H HA 0.385 4.941 4.556 -0.000 0.000 0.308 117 H C -1.476 174.013 175.328 0.268 0.000 1.040 117 H CA -0.605 55.580 56.048 0.228 0.000 1.231 117 H CB 0.226 30.216 29.762 0.380 0.000 1.396 117 H HN 0.528 nan 8.280 nan 0.000 0.467 118 L N 5.531 127.024 121.223 0.451 0.000 2.309 118 L HA 0.464 4.804 4.340 -0.000 0.000 0.282 118 L C -0.401 176.620 176.870 0.251 0.000 1.036 118 L CA -1.045 53.958 54.840 0.272 0.000 0.806 118 L CB 1.750 43.887 42.059 0.130 0.000 1.220 118 L HN 0.289 nan 8.230 nan 0.000 0.429 119 V N 2.105 122.096 119.914 0.129 0.000 2.577 119 V HA 0.796 4.916 4.120 -0.000 0.000 0.303 119 V C -0.101 175.976 176.094 -0.028 0.000 1.042 119 V CA -0.384 61.878 62.300 -0.062 0.000 0.872 119 V CB 1.669 33.460 31.823 -0.054 0.000 0.998 119 V HN 0.951 nan 8.190 nan 0.000 0.423 120 A N 0.000 122.788 122.820 -0.053 0.000 2.254 120 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 120 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 120 A CB 0.000 19.005 19.000 0.008 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486