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 1vb6_1_B DATA FIRST_RESID 20 DATA SEQUENCE GIFFPALEQN MMGAVLINEN DEVMFFNPAA EKLWGYKREE VIGNNIDMLI DATA SEQUENCE PRDLRPAHPE YIRHNREGGX XXXEGMSREL QLEKKDGSKI WTRFALSKVS DATA SEQUENCE AEGKVYYLAL VRDA 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.894 3.960 -0.110 0.000 0.244 20 G C 0.000 174.927 174.900 0.045 0.000 0.946 20 G CA 0.000 45.165 45.100 0.109 0.000 0.502 21 I N 1.062 121.540 120.570 -0.154 0.000 3.001 21 I HA 0.178 4.282 4.170 -0.110 0.000 0.268 21 I C 1.793 177.719 176.117 -0.318 0.000 1.267 21 I CA 0.521 61.660 61.300 -0.267 0.000 1.472 21 I CB -0.421 37.332 38.000 -0.410 0.000 1.089 21 I HN 0.467 nan 8.210 nan 0.000 0.468 22 F N -0.597 119.365 119.950 0.020 0.000 2.234 22 F HA -0.128 4.330 4.527 -0.114 0.000 0.299 22 F C 2.232 178.024 175.800 -0.013 0.000 1.087 22 F CA 1.546 59.542 58.000 -0.007 0.000 1.340 22 F CB -1.107 37.882 39.000 -0.018 0.000 1.031 22 F HN 0.167 nan 8.300 nan 0.000 0.500 23 F N 1.893 121.867 119.950 0.041 0.000 2.084 23 F HA -0.057 4.426 4.527 -0.073 0.000 0.296 23 F C -0.775 175.015 175.800 -0.017 0.000 1.111 23 F CA 1.180 59.152 58.000 -0.047 0.000 1.224 23 F CB -1.652 37.324 39.000 -0.040 0.000 0.991 23 F HN -0.142 nan 8.300 nan 0.000 0.471 24 P HA -0.190 nan 4.420 nan 0.000 0.216 24 P C 1.507 178.679 177.300 -0.214 0.000 1.150 24 P CA 2.362 65.306 63.100 -0.261 0.000 0.837 24 P CB -0.341 31.320 31.700 -0.066 0.000 0.786 25 A N -1.024 121.709 122.820 -0.144 0.000 1.940 25 A HA -0.172 4.082 4.320 -0.110 0.000 0.219 25 A C 2.152 179.692 177.584 -0.073 0.000 1.176 25 A CA 1.550 53.531 52.037 -0.094 0.000 0.631 25 A CB -1.507 17.454 19.000 -0.065 0.000 0.814 25 A HN 0.153 nan 8.150 nan 0.000 0.446 26 L N -1.702 119.461 121.223 -0.101 0.000 2.202 26 L HA -0.022 4.252 4.340 -0.110 0.000 0.205 26 L C 2.549 179.451 176.870 0.053 0.000 1.083 26 L CA 1.122 55.952 54.840 -0.017 0.000 0.790 26 L CB -0.306 41.716 42.059 -0.062 0.000 0.942 26 L HN 0.431 nan 8.230 nan 0.000 0.452 27 E N 1.023 121.146 120.200 -0.128 0.000 2.058 27 E HA -0.256 4.029 4.350 -0.110 0.000 0.194 27 E C 1.772 178.315 176.600 -0.095 0.000 0.997 27 E CA 1.607 57.945 56.400 -0.103 0.000 0.801 27 E CB -0.013 29.320 29.700 -0.611 0.000 0.746 27 E HN 0.434 nan 8.360 nan 0.000 0.450 28 Q N 0.250 119.979 119.800 -0.119 0.000 2.280 28 Q HA 0.117 4.391 4.340 -0.110 0.000 0.202 28 Q C -0.075 175.892 176.000 -0.055 0.000 0.903 28 Q CA -0.410 55.348 55.803 -0.076 0.000 0.948 28 Q CB 0.047 28.741 28.738 -0.073 0.000 1.058 28 Q HN 0.189 nan 8.270 nan 0.000 0.493 29 N N 1.479 120.153 118.700 -0.043 0.000 2.479 29 N HA -0.010 4.664 4.740 -0.110 0.000 0.257 29 N C 1.010 176.497 175.510 -0.038 0.000 1.232 29 N CA 0.112 53.144 53.050 -0.030 0.000 0.920 29 N CB 0.789 39.271 38.487 -0.008 0.000 1.105 29 N HN 0.244 nan 8.380 nan 0.000 0.444 30 M N 1.303 120.883 119.600 -0.033 0.000 2.394 30 M HA 0.062 4.476 4.480 -0.110 0.000 0.264 30 M C 0.395 176.668 176.300 -0.046 0.000 1.073 30 M CA 1.161 56.439 55.300 -0.037 0.000 1.111 30 M CB 0.094 32.676 32.600 -0.029 0.000 1.401 30 M HN 0.277 nan 8.290 nan 0.000 0.448 31 M N 2.043 121.617 119.600 -0.043 0.000 2.249 31 M HA 0.404 4.819 4.480 -0.110 0.000 0.351 31 M C 0.517 176.774 176.300 -0.072 0.000 1.180 31 M CA -0.428 54.838 55.300 -0.058 0.000 1.127 31 M CB 1.104 33.678 32.600 -0.043 0.000 1.546 31 M HN 0.291 nan 8.290 nan 0.000 0.461 32 G N 1.614 110.353 108.800 -0.102 0.000 2.441 32 G HA2 0.499 4.393 3.960 -0.110 0.000 0.243 32 G HA3 0.499 4.393 3.960 -0.110 0.000 0.243 32 G C -0.911 173.942 174.900 -0.079 0.000 1.281 32 G CA -0.478 44.553 45.100 -0.114 0.000 0.854 32 G HN 0.842 nan 8.290 nan 0.000 0.560 33 A N 1.509 124.272 122.820 -0.095 0.000 2.353 33 A HA 0.660 4.914 4.320 -0.110 0.000 0.299 33 A C -0.827 176.766 177.584 0.016 0.000 1.089 33 A CA -0.497 51.562 52.037 0.038 0.000 0.736 33 A CB 1.928 21.058 19.000 0.217 0.000 1.195 33 A HN 0.973 nan 8.150 nan 0.000 0.447 34 V N 3.356 123.355 119.914 0.142 0.000 2.483 34 V HA 0.503 4.557 4.120 -0.110 0.000 0.297 34 V C -0.843 175.415 176.094 0.274 0.000 1.027 34 V CA -0.432 61.983 62.300 0.192 0.000 0.855 34 V CB 1.345 33.270 31.823 0.170 0.000 0.995 34 V HN 0.834 nan 8.190 nan 0.000 0.424 35 L N 7.334 128.754 121.223 0.329 0.000 2.322 35 L HA 0.769 5.043 4.340 -0.110 0.000 0.281 35 L C -0.453 176.589 176.870 0.286 0.000 1.014 35 L CA -0.125 54.907 54.840 0.320 0.000 0.815 35 L CB 1.489 43.749 42.059 0.334 0.000 1.247 35 L HN 0.705 nan 8.230 nan 0.000 0.421 36 I N 1.626 122.375 120.570 0.299 0.000 2.603 36 I HA 0.657 4.761 4.170 -0.110 0.000 0.300 36 I C -0.431 175.853 176.117 0.279 0.000 1.017 36 I CA -0.841 60.608 61.300 0.249 0.000 1.098 36 I CB 1.853 39.978 38.000 0.208 0.000 1.279 36 I HN 0.714 nan 8.210 nan 0.000 0.437 37 N N 3.664 122.464 118.700 0.167 0.000 2.431 37 N HA 0.070 4.744 4.740 -0.110 0.000 0.289 37 N C 0.883 176.278 175.510 -0.192 0.000 1.277 37 N CA -0.137 52.890 53.050 -0.038 0.000 0.972 37 N CB 0.078 38.572 38.487 0.012 0.000 1.143 37 N HN 0.759 nan 8.380 nan 0.000 0.578 38 E N -0.488 119.481 120.200 -0.385 0.000 2.209 38 E HA -0.261 4.023 4.350 -0.110 0.000 0.196 38 E C -0.086 176.459 176.600 -0.091 0.000 0.993 38 E CA 1.477 57.726 56.400 -0.251 0.000 0.819 38 E CB -0.846 28.697 29.700 -0.263 0.000 0.745 38 E HN 0.734 nan 8.360 nan 0.000 0.477 39 N N 1.238 119.899 118.700 -0.064 0.000 2.251 39 N HA 0.011 4.685 4.740 -0.110 0.000 0.217 39 N C -0.705 174.803 175.510 -0.003 0.000 1.124 39 N CA 0.234 53.268 53.050 -0.027 0.000 0.843 39 N CB 0.464 38.935 38.487 -0.028 0.000 1.024 39 N HN 0.010 nan 8.380 nan 0.000 0.501 40 D N 0.644 121.057 120.400 0.022 0.000 2.945 40 D HA -0.169 4.405 4.640 -0.110 0.000 0.225 40 D C -0.591 175.724 176.300 0.026 0.000 1.158 40 D CA 1.107 55.136 54.000 0.048 0.000 0.805 40 D CB -1.248 39.575 40.800 0.039 0.000 1.098 40 D HN 0.549 nan 8.370 nan 0.000 0.426 41 E N -0.135 120.077 120.200 0.021 0.000 2.231 41 E HA 0.431 4.716 4.350 -0.110 0.000 0.277 41 E C 0.226 176.842 176.600 0.028 0.000 0.999 41 E CA -0.827 55.574 56.400 0.002 0.000 0.827 41 E CB 1.846 31.545 29.700 -0.002 0.000 1.101 41 E HN -0.130 nan 8.360 nan 0.000 0.393 42 V N 4.706 124.610 119.914 -0.016 0.000 2.470 42 V HA -0.027 4.027 4.120 -0.110 0.000 0.276 42 V C 1.055 177.182 176.094 0.055 0.000 1.040 42 V CA 0.430 62.733 62.300 0.006 0.000 1.008 42 V CB 0.204 31.954 31.823 -0.122 0.000 0.990 42 V HN 0.776 nan 8.190 nan 0.000 0.477 43 M N 3.677 123.367 119.600 0.151 0.000 2.367 43 M HA 0.476 4.890 4.480 -0.110 0.000 0.256 43 M C -0.219 176.262 176.300 0.300 0.000 1.091 43 M CA 0.611 56.023 55.300 0.187 0.000 1.049 43 M CB 0.863 33.585 32.600 0.204 0.000 1.406 43 M HN 0.431 nan 8.290 nan 0.000 0.498 44 F N 1.182 121.213 119.950 0.134 0.000 2.604 44 F HA 0.639 5.123 4.527 -0.072 0.000 0.316 44 F C -2.396 173.543 175.800 0.231 0.000 1.136 44 F CA -1.785 56.315 58.000 0.168 0.000 0.989 44 F CB 1.938 41.028 39.000 0.151 0.000 1.258 44 F HN 0.036 nan 8.300 nan 0.000 0.451 45 F N 7.964 127.496 119.950 -0.696 0.000 3.051 45 F HA 0.309 4.812 4.527 -0.041 0.000 0.363 45 F C -0.906 174.495 175.800 -0.666 0.000 1.257 45 F CA -0.731 56.943 58.000 -0.544 0.000 1.126 45 F CB 0.506 39.329 39.000 -0.296 0.000 1.476 45 F HN 0.558 nan 8.300 nan 0.000 0.576 46 N N 5.662 123.797 118.700 -0.942 0.000 2.347 46 N HA 0.383 5.058 4.740 -0.110 0.000 0.253 46 N C -2.371 172.897 175.510 -0.403 0.000 1.274 46 N CA -1.929 50.747 53.050 -0.622 0.000 0.941 46 N CB 0.302 38.535 38.487 -0.423 0.000 1.200 46 N HN 0.233 nan 8.380 nan 0.000 0.514 47 P HA -0.099 nan 4.420 nan 0.000 0.216 47 P C 0.998 178.214 177.300 -0.140 0.000 1.150 47 P CA 2.438 65.462 63.100 -0.127 0.000 0.837 47 P CB -0.110 31.550 31.700 -0.067 0.000 0.786 48 A N -0.186 122.540 122.820 -0.157 0.000 1.933 48 A HA -0.108 4.146 4.320 -0.110 0.000 0.218 48 A C 2.274 179.765 177.584 -0.154 0.000 1.175 48 A CA 1.977 53.938 52.037 -0.126 0.000 0.628 48 A CB -1.512 17.423 19.000 -0.109 0.000 0.814 48 A HN 0.204 nan 8.150 nan 0.000 0.444 49 A N -0.166 122.466 122.820 -0.313 0.000 1.929 49 A HA -0.113 4.142 4.320 -0.110 0.000 0.216 49 A C 1.877 179.316 177.584 -0.242 0.000 1.176 49 A CA 1.431 53.236 52.037 -0.387 0.000 0.628 49 A CB -0.458 17.847 19.000 -1.157 0.000 0.816 49 A HN 0.625 nan 8.150 nan 0.000 0.444 50 E N -0.257 119.783 120.200 -0.267 0.000 2.085 50 E HA -0.205 4.079 4.350 -0.110 0.000 0.194 50 E C 2.026 178.719 176.600 0.156 0.000 0.994 50 E CA 1.152 57.642 56.400 0.149 0.000 0.801 50 E CB -0.127 29.649 29.700 0.127 0.000 0.743 50 E HN 0.415 nan 8.360 nan 0.000 0.453 51 K N 0.932 121.361 120.400 0.048 0.000 2.057 51 K HA -0.118 4.136 4.320 -0.110 0.000 0.206 51 K C 2.196 178.815 176.600 0.031 0.000 1.050 51 K CA 0.800 57.105 56.287 0.030 0.000 0.935 51 K CB -0.154 32.340 32.500 -0.010 0.000 0.715 51 K HN 0.133 nan 8.250 nan 0.000 0.439 52 L N -0.848 120.391 121.223 0.026 0.000 2.027 52 L HA -0.183 4.091 4.340 -0.110 0.000 0.206 52 L C 2.528 179.371 176.870 -0.046 0.000 1.074 52 L CA 1.238 56.040 54.840 -0.063 0.000 0.745 52 L CB -0.376 41.579 42.059 -0.173 0.000 0.898 52 L HN 0.336 nan 8.230 nan 0.000 0.433 53 W N -0.524 120.831 121.300 0.092 0.000 2.640 53 W HA 0.112 4.688 4.660 -0.140 0.000 0.268 53 W C 1.486 177.996 176.519 -0.016 0.000 1.263 53 W CA 1.196 58.631 57.345 0.150 0.000 1.344 53 W CB -0.115 29.619 29.460 0.457 0.000 1.093 53 W HN 0.415 nan 8.180 nan 0.000 0.603 54 G N -0.402 108.526 108.800 0.213 0.000 2.132 54 G HA2 -0.303 3.591 3.960 -0.110 0.000 0.234 54 G HA3 -0.303 3.591 3.960 -0.110 0.000 0.234 54 G C -0.623 174.253 174.900 -0.040 0.000 0.989 54 G CA -0.132 44.979 45.100 0.018 0.000 0.676 54 G HN 0.187 nan 8.290 nan 0.000 0.522 55 Y N 0.279 120.732 120.300 0.254 0.000 2.468 55 Y HA 0.621 5.099 4.550 -0.121 0.000 0.342 55 Y C 0.796 176.811 175.900 0.191 0.000 1.021 55 Y CA -0.989 57.201 58.100 0.151 0.000 1.079 55 Y CB 1.395 39.869 38.460 0.023 0.000 1.226 55 Y HN 0.058 nan 8.280 nan 0.000 0.460 56 K N 2.309 122.874 120.400 0.275 0.000 2.144 56 K HA 0.268 4.522 4.320 -0.110 0.000 0.270 56 K C 1.064 177.747 176.600 0.138 0.000 1.005 56 K CA -0.772 55.632 56.287 0.195 0.000 0.932 56 K CB 1.217 33.786 32.500 0.115 0.000 1.021 56 K HN 0.736 nan 8.250 nan 0.000 0.462 57 R N 0.984 121.593 120.500 0.183 0.000 2.159 57 R HA -0.202 4.073 4.340 -0.110 0.000 0.237 57 R C 0.637 176.913 176.300 -0.040 0.000 1.131 57 R CA 1.561 57.722 56.100 0.101 0.000 0.982 57 R CB -0.170 30.227 30.300 0.162 0.000 0.868 57 R HN 0.512 nan 8.270 nan 0.000 0.453 58 E N 1.254 121.454 120.200 -0.001 0.000 2.204 58 E HA -0.140 4.144 4.350 -0.110 0.000 0.195 58 E C 1.270 177.829 176.600 -0.068 0.000 0.990 58 E CA 1.460 57.847 56.400 -0.021 0.000 0.821 58 E CB 0.016 29.721 29.700 0.008 0.000 0.750 58 E HN 0.617 nan 8.360 nan 0.000 0.477 59 E N -0.738 119.405 120.200 -0.095 0.000 2.474 59 E HA 0.028 4.312 4.350 -0.110 0.000 0.194 59 E C 1.097 177.496 176.600 -0.334 0.000 1.041 59 E CA 0.173 56.482 56.400 -0.150 0.000 0.874 59 E CB 0.652 30.322 29.700 -0.050 0.000 0.914 59 E HN 0.079 nan 8.360 nan 0.000 0.498 60 V N 0.487 120.155 119.914 -0.411 0.000 2.996 60 V HA 0.030 4.085 4.120 -0.110 0.000 0.235 60 V C 0.820 176.689 176.094 -0.374 0.000 1.205 60 V CA -0.146 61.805 62.300 -0.582 0.000 1.225 60 V CB 0.386 31.540 31.823 -1.115 0.000 0.995 60 V HN 0.170 nan 8.190 nan 0.000 0.484 61 I N 2.380 122.798 120.570 -0.252 0.000 2.821 61 I HA 0.168 4.272 4.170 -0.110 0.000 0.294 61 I C 1.611 177.671 176.117 -0.095 0.000 1.210 61 I CA 1.921 63.149 61.300 -0.119 0.000 1.430 61 I CB -0.672 37.307 38.000 -0.036 0.000 1.356 61 I HN 0.577 nan 8.210 nan 0.000 0.563 62 G N 5.226 113.988 108.800 -0.064 0.000 2.225 62 G HA2 -0.241 3.653 3.960 -0.110 0.000 0.254 62 G HA3 -0.241 3.653 3.960 -0.110 0.000 0.254 62 G C 0.478 175.333 174.900 -0.075 0.000 0.988 62 G CA -0.175 44.895 45.100 -0.050 0.000 0.625 62 G HN 0.559 nan 8.290 nan 0.000 0.527 63 N N 0.597 119.223 118.700 -0.123 0.000 2.478 63 N HA 0.377 5.051 4.740 -0.110 0.000 0.275 63 N C 0.130 175.561 175.510 -0.131 0.000 1.221 63 N CA -0.448 52.519 53.050 -0.138 0.000 0.979 63 N CB 0.252 38.620 38.487 -0.197 0.000 1.202 63 N HN 0.481 nan 8.380 nan 0.000 0.564 64 N N 0.181 118.810 118.700 -0.118 0.000 2.508 64 N HA 0.043 4.717 4.740 -0.110 0.000 0.264 64 N C 1.313 176.750 175.510 -0.121 0.000 1.216 64 N CA -0.506 52.488 53.050 -0.093 0.000 0.943 64 N CB 0.958 39.403 38.487 -0.071 0.000 1.113 64 N HN 0.455 nan 8.380 nan 0.000 0.447 65 I N 1.877 122.400 120.570 -0.079 0.000 2.423 65 I HA -0.259 3.845 4.170 -0.110 0.000 0.254 65 I C 0.770 176.822 176.117 -0.109 0.000 1.151 65 I CA 1.559 62.807 61.300 -0.085 0.000 1.421 65 I CB -0.438 37.561 38.000 -0.000 0.000 1.079 65 I HN 0.564 nan 8.210 nan 0.000 0.431 66 D N 0.522 120.874 120.400 -0.081 0.000 2.172 66 D HA -0.303 4.271 4.640 -0.110 0.000 0.196 66 D C 2.276 178.521 176.300 -0.091 0.000 0.999 66 D CA 2.202 56.158 54.000 -0.074 0.000 0.856 66 D CB -0.461 40.307 40.800 -0.053 0.000 0.934 66 D HN 0.633 nan 8.370 nan 0.000 0.453 67 M N -0.898 118.619 119.600 -0.139 0.000 2.460 67 M HA -0.014 4.400 4.480 -0.110 0.000 0.263 67 M C 1.221 177.439 176.300 -0.137 0.000 1.071 67 M CA 1.427 56.629 55.300 -0.164 0.000 1.096 67 M CB -0.095 32.330 32.600 -0.292 0.000 1.408 67 M HN -0.005 nan 8.290 nan 0.000 0.463 68 L N 0.637 121.767 121.223 -0.154 0.000 2.585 68 L HA 0.280 4.554 4.340 -0.110 0.000 0.226 68 L C 0.380 177.388 176.870 0.230 0.000 1.113 68 L CA -0.492 54.325 54.840 -0.038 0.000 0.876 68 L CB 0.014 41.867 42.059 -0.343 0.000 1.072 68 L HN 0.270 nan 8.230 nan 0.000 0.468 69 I N 1.020 121.610 120.570 0.034 0.000 2.428 69 I HA 0.257 4.361 4.170 -0.110 0.000 0.289 69 I C -2.008 174.126 176.117 0.028 0.000 1.019 69 I CA -2.743 58.536 61.300 -0.036 0.000 1.351 69 I CB 0.377 38.260 38.000 -0.195 0.000 1.412 69 I HN -0.286 nan 8.210 nan 0.000 0.513 70 P HA 0.110 nan 4.420 nan 0.000 0.265 70 P C 0.773 178.076 177.300 0.005 0.000 1.187 70 P CA 0.005 63.110 63.100 0.008 0.000 0.766 70 P CB 0.503 32.177 31.700 -0.043 0.000 0.820 71 R N 2.331 122.838 120.500 0.012 0.000 2.103 71 R HA -0.198 4.076 4.340 -0.110 0.000 0.242 71 R C 1.363 177.663 176.300 -0.000 0.000 1.142 71 R CA 2.096 58.200 56.100 0.007 0.000 0.960 71 R CB -0.652 29.654 30.300 0.010 0.000 0.858 71 R HN 0.649 nan 8.270 nan 0.000 0.439 72 D N -0.116 120.283 120.400 -0.003 0.000 2.378 72 D HA -0.115 4.459 4.640 -0.110 0.000 0.227 72 D C 1.425 177.729 176.300 0.007 0.000 1.012 72 D CA 0.733 54.733 54.000 0.001 0.000 0.905 72 D CB -0.035 40.766 40.800 0.001 0.000 0.895 72 D HN 0.256 nan 8.370 nan 0.000 0.532 73 L N -0.725 120.503 121.223 0.010 0.000 2.731 73 L HA 0.282 4.557 4.340 -0.110 0.000 0.240 73 L C 2.135 179.018 176.870 0.021 0.000 1.120 73 L CA -0.238 54.622 54.840 0.033 0.000 0.913 73 L CB 0.321 42.419 42.059 0.064 0.000 1.213 73 L HN -0.115 nan 8.230 nan 0.000 0.515 74 R N 0.665 121.165 120.500 -0.000 0.000 2.127 74 R HA -0.159 4.115 4.340 -0.110 0.000 0.238 74 R C -0.616 175.668 176.300 -0.027 0.000 1.134 74 R CA 1.322 57.417 56.100 -0.008 0.000 0.975 74 R CB -1.064 29.227 30.300 -0.014 0.000 0.865 74 R HN 0.330 nan 8.270 nan 0.000 0.447 75 P HA -0.044 nan 4.420 nan 0.000 0.221 75 P C 0.558 177.783 177.300 -0.125 0.000 1.150 75 P CA 1.322 64.383 63.100 -0.064 0.000 0.800 75 P CB 0.218 31.891 31.700 -0.046 0.000 0.787 76 A N -2.163 120.554 122.820 -0.172 0.000 2.085 76 A HA -0.039 4.215 4.320 -0.110 0.000 0.208 76 A C 2.126 179.259 177.584 -0.752 0.000 1.191 76 A CA 0.350 52.138 52.037 -0.416 0.000 0.799 76 A CB -1.305 17.470 19.000 -0.375 0.000 0.877 76 A HN 0.127 nan 8.150 nan 0.000 0.473 77 H N 0.954 119.757 119.070 -0.446 0.000 2.353 77 H HA -0.068 4.423 4.556 -0.109 0.000 0.300 77 H C -0.767 174.441 175.328 -0.200 0.000 1.090 77 H CA 2.175 58.072 56.048 -0.253 0.000 1.327 77 H CB -0.666 29.087 29.762 -0.015 0.000 1.383 77 H HN 0.269 nan 8.280 nan 0.000 0.508 78 P HA -0.137 nan 4.420 nan 0.000 0.216 78 P C 1.473 178.651 177.300 -0.204 0.000 1.153 78 P CA 1.425 64.462 63.100 -0.106 0.000 0.858 78 P CB 0.029 31.674 31.700 -0.091 0.000 0.789 79 E N -1.590 118.430 120.200 -0.299 0.000 2.204 79 E HA -0.141 4.143 4.350 -0.110 0.000 0.194 79 E C 2.108 178.574 176.600 -0.223 0.000 0.989 79 E CA 1.036 57.221 56.400 -0.359 0.000 0.824 79 E CB -0.924 28.568 29.700 -0.347 0.000 0.756 79 E HN 0.515 nan 8.360 nan 0.000 0.477 80 Y N 0.368 120.538 120.300 -0.216 0.000 2.145 80 Y HA -0.167 4.317 4.550 -0.111 0.000 0.286 80 Y C 2.386 178.148 175.900 -0.229 0.000 1.145 80 Y CA 0.492 58.464 58.100 -0.213 0.000 1.148 80 Y CB -0.166 38.064 38.460 -0.382 0.000 0.981 80 Y HN -0.010 nan 8.280 nan 0.000 0.507 81 I N -0.303 120.183 120.570 -0.139 0.000 2.163 81 I HA -0.295 3.809 4.170 -0.110 0.000 0.240 81 I C 2.676 178.756 176.117 -0.063 0.000 1.081 81 I CA 1.123 62.322 61.300 -0.168 0.000 1.353 81 I CB -0.474 37.433 38.000 -0.155 0.000 1.054 81 I HN 0.139 nan 8.210 nan 0.000 0.407 82 R N 0.561 121.007 120.500 -0.090 0.000 2.094 82 R HA -0.240 4.034 4.340 -0.110 0.000 0.239 82 R C 2.347 178.649 176.300 0.005 0.000 1.137 82 R CA 2.175 58.228 56.100 -0.077 0.000 0.943 82 R CB -0.520 29.666 30.300 -0.190 0.000 0.850 82 R HN 0.495 nan 8.270 nan 0.000 0.433 83 H N -0.865 118.216 119.070 0.019 0.000 2.421 83 H HA -0.088 4.402 4.556 -0.110 0.000 0.298 83 H C 2.141 177.495 175.328 0.043 0.000 1.087 83 H CA 1.180 57.246 56.048 0.031 0.000 1.330 83 H CB -0.009 29.775 29.762 0.037 0.000 1.388 83 H HN 0.352 nan 8.280 nan 0.000 0.526 84 N N 0.993 119.792 118.700 0.165 0.000 2.216 84 N HA -0.113 4.561 4.740 -0.110 0.000 0.183 84 N C 1.762 177.386 175.510 0.191 0.000 1.017 84 N CA 0.663 53.804 53.050 0.152 0.000 0.861 84 N CB 0.170 38.727 38.487 0.115 0.000 0.986 84 N HN 0.350 nan 8.380 nan 0.000 0.428 85 R N 0.708 121.325 120.500 0.195 0.000 2.073 85 R HA -0.072 4.202 4.340 -0.110 0.000 0.234 85 R C 0.322 176.687 176.300 0.109 0.000 1.134 85 R CA 1.055 57.263 56.100 0.180 0.000 0.952 85 R CB -0.116 30.276 30.300 0.153 0.000 0.850 85 R HN 0.485 nan 8.270 nan 0.000 0.433 86 E N 0.081 120.341 120.200 0.100 0.000 2.089 86 E HA 0.315 4.599 4.350 -0.110 0.000 0.284 86 E C 0.124 176.772 176.600 0.080 0.000 1.023 86 E CA 0.078 56.525 56.400 0.079 0.000 0.819 86 E CB 1.367 31.112 29.700 0.075 0.000 1.076 86 E HN 0.386 nan 8.360 nan 0.000 0.396 87 G N 2.607 111.442 108.800 0.058 0.000 2.205 87 G HA2 -0.157 3.737 3.960 -0.110 0.000 0.180 87 G HA3 -0.157 3.737 3.960 -0.110 0.000 0.180 87 G C 0.376 175.303 174.900 0.045 0.000 1.004 87 G CA -0.453 44.674 45.100 0.046 0.000 0.670 87 G HN 0.851 nan 8.290 nan 0.000 0.496 94 G N 0.396 109.251 108.800 0.091 0.000 2.655 94 G HA2 0.824 4.718 3.960 -0.110 0.000 0.296 94 G HA3 0.824 4.718 3.960 -0.110 0.000 0.296 94 G C -0.409 174.539 174.900 0.080 0.000 1.485 94 G CA 0.081 45.240 45.100 0.098 0.000 0.869 94 G HN 1.847 nan 8.290 nan 0.000 0.540 95 M N -0.405 119.249 119.600 0.091 0.000 2.490 95 M HA 0.790 5.205 4.480 -0.110 0.000 0.286 95 M C -1.615 174.744 176.300 0.099 0.000 1.185 95 M CA -0.884 54.462 55.300 0.077 0.000 0.912 95 M CB 2.028 34.661 32.600 0.056 0.000 1.744 95 M HN 0.715 nan 8.290 nan 0.000 0.494 96 S N 2.076 117.829 115.700 0.088 0.000 2.519 96 S HA 0.932 5.336 4.470 -0.110 0.000 0.309 96 S C -1.214 173.445 174.600 0.098 0.000 1.100 96 S CA -0.592 57.672 58.200 0.108 0.000 1.059 96 S CB 1.068 64.322 63.200 0.090 0.000 1.008 96 S HN 0.979 nan 8.310 nan 0.000 0.478 97 R N 3.007 123.584 120.500 0.129 0.000 2.728 97 R HA 0.425 4.699 4.340 -0.110 0.000 0.274 97 R C -1.603 174.798 176.300 0.168 0.000 1.030 97 R CA -0.798 55.370 56.100 0.113 0.000 0.876 97 R CB 0.105 30.452 30.300 0.078 0.000 1.259 97 R HN 0.611 nan 8.270 nan 0.000 0.468 98 E N 1.217 121.518 120.200 0.168 0.000 2.283 98 E HA 0.486 4.770 4.350 -0.110 0.000 0.278 98 E C -0.458 176.351 176.600 0.348 0.000 1.027 98 E CA -0.473 56.088 56.400 0.269 0.000 0.843 98 E CB 1.197 31.035 29.700 0.230 0.000 1.062 98 E HN 0.286 nan 8.360 nan 0.000 0.401 99 L N 2.064 123.479 121.223 0.321 0.000 2.371 99 L HA 0.337 4.611 4.340 -0.110 0.000 0.262 99 L C -0.356 176.378 176.870 -0.227 0.000 1.006 99 L CA -0.887 53.990 54.840 0.061 0.000 0.818 99 L CB 2.147 44.045 42.059 -0.268 0.000 1.354 99 L HN 0.440 nan 8.230 nan 0.000 0.415 100 Q N 2.636 122.001 119.800 -0.726 0.000 2.322 100 Q HA 0.432 4.706 4.340 -0.110 0.000 0.256 100 Q C -1.228 174.445 176.000 -0.544 0.000 0.960 100 Q CA -0.413 54.718 55.803 -1.120 0.000 0.934 100 Q CB 1.438 29.287 28.738 -1.480 0.000 1.200 100 Q HN 0.528 nan 8.270 nan 0.000 0.435 101 L N 3.645 124.612 121.223 -0.426 0.000 2.312 101 L HA 0.433 4.707 4.340 -0.110 0.000 0.281 101 L C -0.679 176.021 176.870 -0.283 0.000 1.070 101 L CA -0.282 54.365 54.840 -0.322 0.000 0.805 101 L CB 1.278 43.098 42.059 -0.399 0.000 1.174 101 L HN 0.672 nan 8.230 nan 0.000 0.434 102 E N 5.001 125.100 120.200 -0.167 0.000 2.133 102 E HA 0.278 4.562 4.350 -0.110 0.000 0.274 102 E C -0.916 175.674 176.600 -0.017 0.000 0.930 102 E CA -0.694 55.653 56.400 -0.089 0.000 0.770 102 E CB 1.089 30.772 29.700 -0.028 0.000 1.104 102 E HN 0.558 nan 8.360 nan 0.000 0.403 103 K N 2.729 123.093 120.400 -0.060 0.000 2.118 103 K HA 0.090 4.344 4.320 -0.110 0.000 0.240 103 K C 1.079 177.640 176.600 -0.065 0.000 1.035 103 K CA -0.413 55.850 56.287 -0.039 0.000 0.899 103 K CB 0.749 33.197 32.500 -0.088 0.000 1.085 103 K HN 0.393 nan 8.250 nan 0.000 0.498 104 K N 1.298 121.530 120.400 -0.280 0.000 2.063 104 K HA -0.205 4.049 4.320 -0.110 0.000 0.208 104 K C 1.101 177.596 176.600 -0.176 0.000 1.048 104 K CA 2.315 58.326 56.287 -0.460 0.000 0.928 104 K CB -0.078 31.860 32.500 -0.936 0.000 0.713 104 K HN 0.659 nan 8.250 nan 0.000 0.442 105 D N -1.541 118.777 120.400 -0.136 0.000 2.349 105 D HA 0.015 4.589 4.640 -0.110 0.000 0.224 105 D C 1.104 177.376 176.300 -0.047 0.000 1.029 105 D CA 0.928 54.883 54.000 -0.074 0.000 0.879 105 D CB 0.271 41.032 40.800 -0.065 0.000 0.906 105 D HN 0.475 nan 8.370 nan 0.000 0.528 106 G N 0.064 108.838 108.800 -0.044 0.000 2.234 106 G HA2 -0.289 3.605 3.960 -0.110 0.000 0.235 106 G HA3 -0.289 3.605 3.960 -0.110 0.000 0.235 106 G C 0.452 175.328 174.900 -0.041 0.000 0.997 106 G CA 0.335 45.418 45.100 -0.030 0.000 0.623 106 G HN 0.837 nan 8.290 nan 0.000 0.514 107 S N 0.198 115.868 115.700 -0.050 0.000 2.579 107 S HA 0.637 5.041 4.470 -0.110 0.000 0.275 107 S C -0.034 174.516 174.600 -0.083 0.000 1.345 107 S CA 0.230 58.397 58.200 -0.055 0.000 1.031 107 S CB 1.713 64.883 63.200 -0.050 0.000 0.892 107 S HN 0.566 nan 8.310 nan 0.000 0.529 108 K N 1.186 121.529 120.400 -0.095 0.000 2.316 108 K HA 0.696 4.950 4.320 -0.110 0.000 0.251 108 K C -0.617 175.883 176.600 -0.166 0.000 0.934 108 K CA -0.723 55.468 56.287 -0.160 0.000 0.802 108 K CB 1.757 34.144 32.500 -0.188 0.000 1.171 108 K HN 0.812 nan 8.250 nan 0.000 0.426 109 I N -2.353 118.078 120.570 -0.232 0.000 2.769 109 I HA 0.521 4.626 4.170 -0.110 0.000 0.298 109 I C -1.344 174.624 176.117 -0.249 0.000 1.128 109 I CA -1.137 60.067 61.300 -0.161 0.000 1.031 109 I CB 1.431 39.370 38.000 -0.102 0.000 1.235 109 I HN 0.541 nan 8.210 nan 0.000 0.423 110 W N 3.469 124.751 121.300 -0.031 0.000 2.315 110 W HA 0.628 5.222 4.660 -0.110 0.000 0.316 110 W C 0.406 176.920 176.519 -0.007 0.000 1.211 110 W CA 0.318 57.655 57.345 -0.013 0.000 1.201 110 W CB 1.818 31.274 29.460 -0.007 0.000 1.184 110 W HN 0.739 nan 8.180 nan 0.000 0.544 111 T N 0.198 114.904 114.554 0.255 0.000 2.778 111 T HA 0.633 4.917 4.350 -0.110 0.000 0.293 111 T C -1.197 173.668 174.700 0.275 0.000 1.144 111 T CA -1.320 60.892 62.100 0.186 0.000 1.010 111 T CB 2.089 71.025 68.868 0.113 0.000 1.325 111 T HN 0.482 nan 8.240 nan 0.000 0.515 112 R N 0.222 120.843 120.500 0.202 0.000 2.534 112 R HA 0.655 4.929 4.340 -0.110 0.000 0.301 112 R C -1.832 174.608 176.300 0.234 0.000 0.961 112 R CA -0.777 55.458 56.100 0.225 0.000 0.871 112 R CB 0.970 31.343 30.300 0.123 0.000 1.170 112 R HN 0.563 nan 8.270 nan 0.000 0.446 113 F N 2.145 122.137 119.950 0.071 0.000 2.458 113 F HA 0.569 5.040 4.527 -0.094 0.000 0.336 113 F C 0.001 175.851 175.800 0.083 0.000 1.114 113 F CA -0.586 57.464 58.000 0.084 0.000 0.987 113 F CB 2.396 41.456 39.000 0.101 0.000 1.130 113 F HN 0.635 nan 8.300 nan 0.000 0.458 114 A N 4.991 127.926 122.820 0.192 0.000 2.328 114 A HA 0.632 4.886 4.320 -0.110 0.000 0.318 114 A C -1.440 176.256 177.584 0.187 0.000 1.347 114 A CA -0.549 51.581 52.037 0.154 0.000 0.842 114 A CB 0.307 19.360 19.000 0.089 0.000 1.148 114 A HN 0.669 nan 8.150 nan 0.000 0.499 115 L N 2.512 123.865 121.223 0.217 0.000 2.289 115 L HA 0.699 4.973 4.340 -0.110 0.000 0.285 115 L C -0.170 176.823 176.870 0.205 0.000 1.049 115 L CA 0.556 55.539 54.840 0.240 0.000 0.804 115 L CB 1.639 43.843 42.059 0.241 0.000 1.195 115 L HN 0.471 nan 8.230 nan 0.000 0.428 116 S N 4.021 119.857 115.700 0.226 0.000 2.557 116 S HA 0.452 4.856 4.470 -0.110 0.000 0.291 116 S C -0.885 173.841 174.600 0.211 0.000 1.116 116 S CA -0.791 57.518 58.200 0.182 0.000 0.992 116 S CB 1.512 64.784 63.200 0.120 0.000 1.028 116 S HN 0.560 nan 8.310 nan 0.000 0.484 117 K N 2.465 122.953 120.400 0.147 0.000 2.258 117 K HA 0.512 4.766 4.320 -0.110 0.000 0.284 117 K C -1.256 175.303 176.600 -0.069 0.000 1.051 117 K CA -0.339 55.928 56.287 -0.033 0.000 0.923 117 K CB 0.479 32.981 32.500 0.003 0.000 1.046 117 K HN 0.405 nan 8.250 nan 0.000 0.474 118 V N 3.529 123.370 119.914 -0.122 0.000 2.407 118 V HA 0.225 4.279 4.120 -0.110 0.000 0.291 118 V C -0.721 175.375 176.094 0.003 0.000 1.018 118 V CA -0.845 61.429 62.300 -0.042 0.000 0.842 118 V CB 1.601 33.409 31.823 -0.025 0.000 0.996 118 V HN 0.768 nan 8.190 nan 0.000 0.426 119 S N 3.905 119.600 115.700 -0.008 0.000 2.429 119 S HA 0.848 5.253 4.470 -0.110 0.000 0.302 119 S C 0.056 174.674 174.600 0.029 0.000 1.115 119 S CA -0.371 57.845 58.200 0.027 0.000 1.095 119 S CB 1.418 64.615 63.200 -0.005 0.000 0.987 119 S HN 1.099 nan 8.310 nan 0.000 0.474 120 A N 2.644 125.522 122.820 0.097 0.000 2.517 120 A HA 0.690 4.944 4.320 -0.110 0.000 0.297 120 A C -0.191 177.453 177.584 0.100 0.000 1.050 120 A CA -0.849 51.212 52.037 0.040 0.000 0.694 120 A CB 0.508 19.458 19.000 -0.083 0.000 1.277 120 A HN 0.791 nan 8.150 nan 0.000 0.400 121 E N 0.897 121.122 120.200 0.041 0.000 2.238 121 E HA -0.248 4.036 4.350 -0.110 0.000 0.219 121 E C 1.079 177.711 176.600 0.054 0.000 1.275 121 E CA 1.338 57.764 56.400 0.043 0.000 0.714 121 E CB -1.506 28.223 29.700 0.048 0.000 1.154 121 E HN 2.373 nan 8.360 nan 0.000 0.363 122 G N -0.070 108.754 108.800 0.039 0.000 2.166 122 G HA2 -0.381 3.513 3.960 -0.110 0.000 0.260 122 G HA3 -0.381 3.513 3.960 -0.110 0.000 0.260 122 G C 0.136 175.046 174.900 0.017 0.000 0.986 122 G CA 1.122 46.236 45.100 0.023 0.000 0.683 122 G HN 0.328 nan 8.290 nan 0.000 0.527 123 K N -0.786 119.644 120.400 0.049 0.000 2.328 123 K HA 0.682 4.937 4.320 -0.110 0.000 0.246 123 K C -0.511 176.063 176.600 -0.043 0.000 0.955 123 K CA -0.981 55.282 56.287 -0.039 0.000 0.817 123 K CB 2.917 35.352 32.500 -0.109 0.000 1.208 123 K HN 0.002 nan 8.250 nan 0.000 0.432 124 V N 3.162 122.956 119.914 -0.201 0.000 2.347 124 V HA 0.338 4.393 4.120 -0.110 0.000 0.280 124 V C -1.124 174.759 176.094 -0.351 0.000 1.021 124 V CA -0.636 61.545 62.300 -0.197 0.000 0.847 124 V CB 0.091 31.804 31.823 -0.184 0.000 0.990 124 V HN 0.575 nan 8.190 nan 0.000 0.444 125 Y N 3.648 123.796 120.300 -0.253 0.000 2.621 125 Y HA 0.738 5.222 4.550 -0.110 0.000 0.334 125 Y C -0.628 175.059 175.900 -0.356 0.000 1.074 125 Y CA -1.379 56.623 58.100 -0.163 0.000 1.149 125 Y CB 1.643 40.074 38.460 -0.048 0.000 1.302 125 Y HN 0.495 nan 8.280 nan 0.000 0.501 126 Y N 0.854 121.307 120.300 0.254 0.000 2.421 126 Y HA 0.537 5.019 4.550 -0.113 0.000 0.339 126 Y C -1.266 174.753 175.900 0.198 0.000 0.996 126 Y CA -0.945 57.270 58.100 0.192 0.000 1.046 126 Y CB 2.033 40.594 38.460 0.168 0.000 1.226 126 Y HN 0.402 nan 8.280 nan 0.000 0.445 127 L N 3.288 124.699 121.223 0.314 0.000 2.333 127 L HA 0.937 5.211 4.340 -0.110 0.000 0.280 127 L C -0.869 176.153 176.870 0.254 0.000 1.004 127 L CA -0.532 54.459 54.840 0.252 0.000 0.820 127 L CB 1.247 43.407 42.059 0.169 0.000 1.247 127 L HN 0.681 nan 8.230 nan 0.000 0.416 128 A N 6.332 129.306 122.820 0.258 0.000 2.288 128 A HA 0.726 4.980 4.320 -0.110 0.000 0.320 128 A C -1.103 176.545 177.584 0.107 0.000 1.217 128 A CA -0.498 51.687 52.037 0.247 0.000 0.840 128 A CB 0.504 19.745 19.000 0.401 0.000 1.179 128 A HN 0.725 nan 8.150 nan 0.000 0.504 129 L N 3.341 124.587 121.223 0.038 0.000 2.296 129 L HA 0.560 4.834 4.340 -0.110 0.000 0.286 129 L C -0.774 175.979 176.870 -0.195 0.000 1.023 129 L CA -0.740 54.078 54.840 -0.036 0.000 0.812 129 L CB 1.728 43.795 42.059 0.013 0.000 1.223 129 L HN 0.446 nan 8.230 nan 0.000 0.421 130 V N 3.740 123.486 119.914 -0.280 0.000 2.628 130 V HA 0.583 4.637 4.120 -0.110 0.000 0.306 130 V C -0.287 175.667 176.094 -0.234 0.000 1.045 130 V CA -0.748 61.281 62.300 -0.451 0.000 0.905 130 V CB 2.163 33.566 31.823 -0.701 0.000 0.997 130 V HN 0.719 nan 8.190 nan 0.000 0.436 131 R N 1.434 121.830 120.500 -0.174 0.000 2.744 131 R HA 0.466 4.740 4.340 -0.110 0.000 0.279 131 R C -1.077 175.189 176.300 -0.056 0.000 0.977 131 R CA -0.709 55.339 56.100 -0.087 0.000 0.906 131 R CB 2.018 32.294 30.300 -0.040 0.000 1.197 131 R HN 0.870 nan 8.270 nan 0.000 0.463 132 D N 1.320 121.694 120.400 -0.043 0.000 2.414 132 D HA 0.382 4.956 4.640 -0.110 0.000 0.242 132 D C -0.929 175.386 176.300 0.026 0.000 1.129 132 D CA 0.681 54.671 54.000 -0.016 0.000 0.885 132 D CB 1.179 41.966 40.800 -0.021 0.000 1.198 132 D HN 0.594 nan 8.370 nan 0.000 0.437 133 A N 0.000 122.862 122.820 0.071 0.000 2.254 133 A HA 0.000 4.254 4.320 -0.110 0.000 0.244 133 A CA 0.000 52.094 52.037 0.095 0.000 0.836 133 A CB 0.000 19.086 19.000 0.143 0.000 0.831 133 A HN 0.000 nan 8.150 nan 0.000 0.486