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 3ad8_1_D DATA FIRST_RESID 1 DATA SEQUENCE MMLIECPNCG PRNENEFKYG GEAHVAYPED PNALSDKEWS RYLFYRGNKK DATA SEQUENCE GIFAERWVHS GGCRKWFNAL RDTVSYEFKA VYRAGEARPQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.074 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 M N 3.383 123.039 119.600 0.093 0.000 2.249 2 M HA 0.211 4.691 4.480 0.000 0.000 0.340 2 M C -0.626 175.685 176.300 0.018 0.000 1.166 2 M CA -0.074 55.287 55.300 0.102 0.000 1.115 2 M CB 0.357 33.051 32.600 0.157 0.000 1.606 2 M HN 0.637 nan 8.290 nan 0.000 0.448 3 L N 4.782 125.994 121.223 -0.018 0.000 2.257 3 L HA 0.413 4.753 4.340 0.000 0.000 0.290 3 L C -0.794 175.863 176.870 -0.355 0.000 1.044 3 L CA -0.237 54.532 54.840 -0.117 0.000 0.810 3 L CB 0.643 42.654 42.059 -0.079 0.000 1.193 3 L HN 0.407 nan 8.230 nan 0.000 0.425 4 I N 3.822 124.073 120.570 -0.532 0.000 2.377 4 I HA 0.283 4.453 4.170 0.000 0.000 0.293 4 I C 0.355 176.023 176.117 -0.748 0.000 0.987 4 I CA -0.736 59.925 61.300 -1.064 0.000 1.185 4 I CB 1.440 38.431 38.000 -1.681 0.000 1.341 4 I HN 0.553 nan 8.210 nan 0.000 0.455 5 E N 5.276 125.034 120.200 -0.738 0.000 1.963 5 E HA 0.173 4.523 4.350 0.000 0.000 0.274 5 E C -0.676 175.593 176.600 -0.552 0.000 1.061 5 E CA -0.396 55.719 56.400 -0.475 0.000 0.847 5 E CB 0.630 30.116 29.700 -0.357 0.000 1.083 5 E HN 0.753 nan 8.360 nan 0.000 0.402 6 C N 6.609 125.627 119.300 -0.471 0.000 2.648 6 C HA 0.212 4.672 4.460 0.000 0.000 0.419 6 C C -1.292 173.381 174.990 -0.528 0.000 1.352 6 C CA -1.614 57.012 59.018 -0.654 0.000 1.816 6 C CB 0.235 27.782 27.740 -0.321 0.000 2.598 6 C HN 0.717 nan 8.230 nan 0.000 0.598 7 P HA -0.039 nan 4.420 nan 0.000 0.223 7 P C 0.864 178.059 177.300 -0.175 0.000 1.151 7 P CA 1.333 64.239 63.100 -0.323 0.000 0.787 7 P CB 0.036 31.577 31.700 -0.266 0.000 0.788 8 N N -1.263 117.349 118.700 -0.148 0.000 2.278 8 N HA -0.032 4.708 4.740 0.000 0.000 0.181 8 N C 1.255 176.744 175.510 -0.035 0.000 1.023 8 N CA 1.056 54.075 53.050 -0.050 0.000 0.862 8 N CB -0.773 37.718 38.487 0.006 0.000 1.003 8 N HN 0.189 nan 8.380 nan 0.000 0.431 9 C N 0.172 119.456 119.300 -0.028 0.000 2.926 9 C HA 0.530 4.990 4.460 0.000 0.000 0.272 9 C C 1.397 176.366 174.990 -0.035 0.000 1.249 9 C CA -0.180 58.845 59.018 0.012 0.000 1.691 9 C CB -0.826 27.000 27.740 0.144 0.000 1.983 9 C HN 0.618 nan 8.230 nan 0.000 0.615 10 G N 1.568 110.310 108.800 -0.096 0.000 2.681 10 G HA2 -0.116 3.844 3.960 0.000 0.000 0.220 10 G HA3 -0.116 3.844 3.960 0.000 0.000 0.220 10 G C -3.185 171.644 174.900 -0.118 0.000 1.353 10 G CA -0.995 44.043 45.100 -0.104 0.000 0.872 10 G HN 0.143 nan 8.290 nan 0.000 0.557 11 P HA 0.471 nan 4.420 nan 0.000 0.276 11 P C -0.144 177.127 177.300 -0.048 0.000 1.235 11 P CA 0.155 63.188 63.100 -0.111 0.000 0.772 11 P CB 0.821 32.463 31.700 -0.097 0.000 0.871 12 R N 2.037 122.536 120.500 -0.002 0.000 2.739 12 R HA 0.404 4.744 4.340 0.000 0.000 0.271 12 R C -0.287 176.101 176.300 0.147 0.000 1.010 12 R CA -0.994 55.150 56.100 0.073 0.000 0.897 12 R CB 1.059 31.385 30.300 0.042 0.000 1.236 12 R HN 0.331 nan 8.270 nan 0.000 0.466 13 N N 1.724 120.495 118.700 0.117 0.000 2.482 13 N HA -0.012 4.728 4.740 0.000 0.000 0.260 13 N C 1.121 176.759 175.510 0.213 0.000 1.236 13 N CA 0.054 53.167 53.050 0.104 0.000 0.938 13 N CB 0.703 39.231 38.487 0.070 0.000 1.128 13 N HN 0.564 nan 8.380 nan 0.000 0.448 14 E N 0.422 120.707 120.200 0.142 0.000 2.209 14 E HA -0.250 4.100 4.350 0.000 0.000 0.196 14 E C 0.483 177.268 176.600 0.307 0.000 0.993 14 E CA 1.141 57.645 56.400 0.173 0.000 0.819 14 E CB -0.277 29.463 29.700 0.067 0.000 0.745 14 E HN 0.548 nan 8.360 nan 0.000 0.477 15 N N 1.258 120.073 118.700 0.192 0.000 2.449 15 N HA -0.091 4.649 4.740 0.000 0.000 0.191 15 N C 0.703 176.270 175.510 0.095 0.000 1.161 15 N CA 0.418 53.558 53.050 0.149 0.000 0.863 15 N CB 0.040 38.583 38.487 0.094 0.000 0.980 15 N HN 0.349 nan 8.380 nan 0.000 0.458 16 E N -0.712 119.525 120.200 0.061 0.000 2.489 16 E HA 0.108 4.458 4.350 0.000 0.000 0.193 16 E C -0.664 175.770 176.600 -0.278 0.000 1.057 16 E CA 0.208 56.519 56.400 -0.147 0.000 0.866 16 E CB 0.068 29.616 29.700 -0.253 0.000 0.916 16 E HN 0.322 nan 8.360 nan 0.000 0.500 17 F N 0.207 120.253 119.950 0.160 0.000 2.593 17 F HA 0.413 4.940 4.527 0.000 0.000 0.320 17 F C 0.224 176.162 175.800 0.231 0.000 1.060 17 F CA -1.079 57.047 58.000 0.209 0.000 0.940 17 F CB 1.593 40.718 39.000 0.208 0.000 1.268 17 F HN -0.436 nan 8.300 nan 0.000 0.475 18 K N 0.552 121.150 120.400 0.331 0.000 2.208 18 K HA 0.381 4.701 4.320 0.000 0.000 0.247 18 K C -1.698 174.993 176.600 0.151 0.000 0.953 18 K CA -1.007 55.400 56.287 0.200 0.000 0.837 18 K CB 2.016 34.532 32.500 0.028 0.000 1.131 18 K HN 0.520 nan 8.250 nan 0.000 0.431 19 Y N -0.088 120.117 120.300 -0.159 0.000 2.308 19 Y HA 0.337 4.887 4.550 0.000 0.000 0.329 19 Y C 0.810 176.510 175.900 -0.333 0.000 1.111 19 Y CA -0.138 57.632 58.100 -0.550 0.000 1.179 19 Y CB 1.459 39.577 38.460 -0.569 0.000 1.201 19 Y HN 0.766 nan 8.280 nan 0.000 0.483 20 G N 2.821 111.113 108.800 -0.847 0.000 3.651 20 G HA2 0.438 4.398 3.960 0.000 0.000 0.279 20 G HA3 0.438 4.398 3.960 0.000 0.000 0.279 20 G C 0.570 175.144 174.900 -0.544 0.000 1.024 20 G CA 0.181 45.088 45.100 -0.321 0.000 0.813 20 G HN 1.297 nan 8.290 nan 0.000 0.518 21 G N 0.578 108.657 108.800 -1.203 0.000 2.569 21 G HA2 -0.282 3.678 3.960 0.000 0.000 0.259 21 G HA3 -0.282 3.678 3.960 0.000 0.000 0.259 21 G C 0.046 174.687 174.900 -0.431 0.000 1.263 21 G CA 0.027 44.771 45.100 -0.594 0.000 0.928 21 G HN 0.665 nan 8.290 nan 0.000 0.572 22 E N 0.673 120.772 120.200 -0.168 0.000 2.392 22 E HA 0.473 4.823 4.350 0.000 0.000 0.264 22 E C 0.845 177.228 176.600 -0.361 0.000 1.024 22 E CA 0.052 56.269 56.400 -0.305 0.000 0.903 22 E CB 0.412 30.092 29.700 -0.034 0.000 0.963 22 E HN 1.130 nan 8.360 nan 0.000 0.432 23 A N 3.834 126.365 122.820 -0.481 0.000 2.286 23 A HA 0.267 4.587 4.320 0.000 0.000 0.286 23 A C -0.329 177.047 177.584 -0.346 0.000 1.097 23 A CA -0.189 51.533 52.037 -0.526 0.000 0.821 23 A CB 0.318 18.857 19.000 -0.767 0.000 1.076 23 A HN 1.011 nan 8.150 nan 0.000 0.490 24 H N -1.477 117.557 119.070 -0.060 0.000 2.941 24 H HA -0.128 4.428 4.556 0.000 0.000 0.279 24 H C -0.669 174.659 175.328 -0.001 0.000 1.247 24 H CA 0.691 56.732 56.048 -0.012 0.000 1.129 24 H CB -2.430 27.341 29.762 0.015 0.000 1.313 24 H HN 0.393 nan 8.280 nan 0.000 0.384 25 V N 0.387 120.336 119.914 0.057 0.000 2.294 25 V HA 0.643 4.763 4.120 0.000 0.000 0.272 25 V C 0.936 177.107 176.094 0.130 0.000 1.027 25 V CA -0.080 62.272 62.300 0.088 0.000 0.823 25 V CB 1.463 33.315 31.823 0.048 0.000 1.030 25 V HN 0.556 nan 8.190 nan 0.000 0.457 26 A N 4.281 127.181 122.820 0.134 0.000 2.316 26 A HA 0.602 4.923 4.320 0.000 0.000 0.284 26 A C -0.532 177.132 177.584 0.134 0.000 1.115 26 A CA -0.419 51.693 52.037 0.126 0.000 0.812 26 A CB 0.271 19.316 19.000 0.075 0.000 1.064 26 A HN 0.741 nan 8.150 nan 0.000 0.489 27 Y N 2.438 122.709 120.300 -0.049 0.000 2.712 27 Y HA 0.272 4.822 4.550 0.000 0.000 0.333 27 Y C -1.937 173.809 175.900 -0.257 0.000 1.225 27 Y CA -1.028 56.889 58.100 -0.305 0.000 1.499 27 Y CB 0.096 38.462 38.460 -0.158 0.000 1.288 27 Y HN 0.463 nan 8.280 nan 0.000 0.575 28 P HA 0.048 nan 4.420 nan 0.000 0.271 28 P C 0.171 177.279 177.300 -0.320 0.000 1.216 28 P CA -0.070 62.777 63.100 -0.421 0.000 0.776 28 P CB 0.967 32.431 31.700 -0.394 0.000 0.881 29 E N 1.327 121.437 120.200 -0.150 0.000 2.118 29 E HA -0.200 4.150 4.350 0.000 0.000 0.195 29 E C 0.100 176.638 176.600 -0.104 0.000 0.992 29 E CA 1.592 57.943 56.400 -0.082 0.000 0.804 29 E CB -0.173 29.497 29.700 -0.050 0.000 0.741 29 E HN 0.387 nan 8.360 nan 0.000 0.458 30 D N -2.071 118.241 120.400 -0.147 0.000 2.386 30 D HA 0.205 4.845 4.640 0.000 0.000 0.247 30 D C -2.282 173.884 176.300 -0.223 0.000 1.336 30 D CA -2.028 51.879 54.000 -0.156 0.000 0.976 30 D CB 1.455 42.192 40.800 -0.105 0.000 1.257 30 D HN -0.184 nan 8.370 nan 0.000 0.570 31 P HA -0.056 nan 4.420 nan 0.000 0.220 31 P C 0.970 178.020 177.300 -0.417 0.000 1.148 31 P CA 0.634 63.450 63.100 -0.473 0.000 0.803 31 P CB 0.329 31.573 31.700 -0.760 0.000 0.782 32 N N -0.238 118.277 118.700 -0.308 0.000 2.309 32 N HA -0.081 4.659 4.740 0.000 0.000 0.182 32 N C 1.499 176.912 175.510 -0.162 0.000 1.018 32 N CA 1.235 54.145 53.050 -0.233 0.000 0.876 32 N CB -0.551 37.833 38.487 -0.172 0.000 0.972 32 N HN 0.118 nan 8.380 nan 0.000 0.434 33 A N 0.613 123.351 122.820 -0.138 0.000 2.208 33 A HA 0.149 4.469 4.320 0.000 0.000 0.209 33 A C 0.989 178.528 177.584 -0.075 0.000 1.161 33 A CA 0.058 52.039 52.037 -0.092 0.000 0.782 33 A CB -0.063 18.890 19.000 -0.079 0.000 0.816 33 A HN 0.112 nan 8.150 nan 0.000 0.477 34 L N 1.177 122.347 121.223 -0.088 0.000 2.357 34 L HA 0.280 4.620 4.340 0.000 0.000 0.273 34 L C 0.921 177.784 176.870 -0.012 0.000 1.080 34 L CA -0.603 54.219 54.840 -0.029 0.000 0.803 34 L CB 1.572 43.649 42.059 0.030 0.000 1.174 34 L HN 0.382 nan 8.230 nan 0.000 0.443 35 S N -0.037 115.676 115.700 0.022 0.000 2.589 35 S HA 0.028 4.498 4.470 0.000 0.000 0.265 35 S C 0.569 175.226 174.600 0.095 0.000 1.342 35 S CA -0.670 57.551 58.200 0.035 0.000 1.005 35 S CB 1.016 64.234 63.200 0.030 0.000 0.909 35 S HN 0.586 nan 8.310 nan 0.000 0.555 36 D N 0.753 121.211 120.400 0.097 0.000 2.149 36 D HA -0.106 4.534 4.640 0.000 0.000 0.198 36 D C 1.744 178.155 176.300 0.186 0.000 0.990 36 D CA 1.342 55.443 54.000 0.169 0.000 0.839 36 D CB -0.212 40.666 40.800 0.131 0.000 0.948 36 D HN 0.707 nan 8.370 nan 0.000 0.460 37 K N 0.676 121.142 120.400 0.109 0.000 1.991 37 K HA -0.182 4.138 4.320 0.000 0.000 0.212 37 K C 1.908 178.539 176.600 0.051 0.000 1.049 37 K CA 1.378 57.702 56.287 0.063 0.000 0.932 37 K CB 0.026 32.536 32.500 0.017 0.000 0.717 37 K HN 0.094 nan 8.250 nan 0.000 0.441 38 E N -0.290 119.952 120.200 0.070 0.000 2.077 38 E HA -0.222 4.128 4.350 0.000 0.000 0.193 38 E C 1.726 178.426 176.600 0.167 0.000 0.989 38 E CA 1.214 57.658 56.400 0.074 0.000 0.800 38 E CB -0.247 29.496 29.700 0.071 0.000 0.746 38 E HN 0.516 nan 8.360 nan 0.000 0.452 39 W N 1.596 122.901 121.300 0.009 0.000 2.358 39 W HA -0.229 4.431 4.660 0.000 0.000 0.303 39 W C 2.475 179.039 176.519 0.075 0.000 1.208 39 W CA 1.677 59.044 57.345 0.037 0.000 1.274 39 W CB -0.066 29.404 29.460 0.016 0.000 1.138 39 W HN 0.152 nan 8.180 nan 0.000 0.515 40 S N 0.915 116.674 115.700 0.098 0.000 2.383 40 S HA -0.239 4.231 4.470 0.000 0.000 0.229 40 S C 1.746 176.403 174.600 0.095 0.000 1.030 40 S CA 1.297 59.564 58.200 0.111 0.000 1.002 40 S CB -0.502 62.856 63.200 0.263 0.000 0.829 40 S HN 0.136 nan 8.310 nan 0.000 0.467 41 R N 0.221 120.717 120.500 -0.008 0.000 2.075 41 R HA 0.116 4.457 4.340 0.000 0.000 0.232 41 R C 2.091 178.376 176.300 -0.025 0.000 1.126 41 R CA 1.510 57.587 56.100 -0.037 0.000 0.963 41 R CB -1.460 28.746 30.300 -0.157 0.000 0.858 41 R HN 0.693 nan 8.270 nan 0.000 0.435 42 Y N 0.739 120.916 120.300 -0.206 0.000 2.145 42 Y HA -0.153 4.397 4.550 0.000 0.000 0.286 42 Y C 1.666 177.292 175.900 -0.457 0.000 1.145 42 Y CA 1.629 59.547 58.100 -0.303 0.000 1.148 42 Y CB -0.286 37.960 38.460 -0.358 0.000 0.981 42 Y HN -0.037 nan 8.280 nan 0.000 0.507 43 L N -1.652 118.993 121.223 -0.963 0.000 2.083 43 L HA -0.179 4.162 4.340 0.000 0.000 0.209 43 L C 1.281 177.545 176.870 -1.009 0.000 1.083 43 L CA 1.442 55.530 54.840 -1.253 0.000 0.752 43 L CB -0.388 40.607 42.059 -1.774 0.000 0.899 43 L HN 0.229 nan 8.230 nan 0.000 0.433 44 F N -3.322 116.526 119.950 -0.170 0.000 2.880 44 F HA 0.232 4.759 4.527 0.000 0.000 0.346 44 F C 0.110 175.826 175.800 -0.140 0.000 1.054 44 F CA -1.027 56.894 58.000 -0.131 0.000 1.151 44 F CB 0.124 39.054 39.000 -0.116 0.000 1.066 44 F HN -0.222 nan 8.300 nan 0.000 0.566 45 Y N 1.391 121.684 120.300 -0.010 0.000 2.352 45 Y HA 0.703 5.253 4.550 0.000 0.000 0.339 45 Y C 0.383 176.267 175.900 -0.027 0.000 0.992 45 Y CA -0.990 57.112 58.100 0.003 0.000 1.100 45 Y CB 1.153 39.622 38.460 0.015 0.000 1.192 45 Y HN -0.333 nan 8.280 nan 0.000 0.458 46 R N 0.946 121.516 120.500 0.117 0.000 2.774 46 R HA 0.418 4.758 4.340 0.000 0.000 0.272 46 R C -0.286 176.099 176.300 0.142 0.000 1.000 46 R CA -1.204 54.962 56.100 0.110 0.000 0.906 46 R CB 1.511 31.856 30.300 0.075 0.000 1.227 46 R HN 0.856 nan 8.270 nan 0.000 0.468 47 G N 0.588 109.509 108.800 0.202 0.000 2.559 47 G HA2 -0.041 3.919 3.960 0.000 0.000 0.235 47 G HA3 -0.041 3.919 3.960 0.000 0.000 0.235 47 G C 0.290 175.273 174.900 0.139 0.000 1.266 47 G CA 0.126 45.371 45.100 0.242 0.000 0.847 47 G HN 0.494 nan 8.290 nan 0.000 0.583 48 N N -0.515 118.155 118.700 -0.050 0.000 2.598 48 N HA 0.045 4.785 4.740 0.000 0.000 0.295 48 N C -0.031 175.276 175.510 -0.338 0.000 1.729 48 N CA -0.508 52.374 53.050 -0.279 0.000 0.877 48 N CB 0.254 38.655 38.487 -0.144 0.000 1.405 48 N HN 0.500 nan 8.380 nan 0.000 0.491 49 K N 1.063 121.229 120.400 -0.389 0.000 2.511 49 K HA -0.069 4.251 4.320 0.000 0.000 0.280 49 K C -0.019 176.445 176.600 -0.227 0.000 1.008 49 K CA 0.319 56.491 56.287 -0.193 0.000 1.050 49 K CB 0.415 32.959 32.500 0.073 0.000 0.889 49 K HN 0.085 nan 8.250 nan 0.000 0.484 50 K N 3.531 123.873 120.400 -0.095 0.000 2.257 50 K HA 0.340 4.660 4.320 0.000 0.000 0.270 50 K C -0.329 176.268 176.600 -0.006 0.000 1.098 50 K CA 0.260 56.513 56.287 -0.057 0.000 0.943 50 K CB 0.237 32.712 32.500 -0.040 0.000 1.316 50 K HN 0.874 nan 8.250 nan 0.000 0.447 51 G N 3.112 111.923 108.800 0.019 0.000 2.270 51 G HA2 -0.077 3.883 3.960 0.000 0.000 0.268 51 G HA3 -0.077 3.883 3.960 0.000 0.000 0.268 51 G C -0.960 174.005 174.900 0.108 0.000 1.312 51 G CA -1.027 44.106 45.100 0.056 0.000 1.050 51 G HN 0.462 nan 8.290 nan 0.000 0.474 52 I N 1.214 121.859 120.570 0.124 0.000 2.505 52 I HA 0.384 4.554 4.170 0.000 0.000 0.287 52 I C -0.256 176.018 176.117 0.263 0.000 1.104 52 I CA 0.148 61.546 61.300 0.163 0.000 1.387 52 I CB 0.250 38.323 38.000 0.122 0.000 1.404 52 I HN 0.394 nan 8.210 nan 0.000 0.528 53 F N 6.727 126.719 119.950 0.070 0.000 2.520 53 F HA 0.668 5.196 4.527 0.000 0.000 0.322 53 F C 0.030 175.897 175.800 0.112 0.000 1.103 53 F CA -1.237 56.810 58.000 0.078 0.000 0.926 53 F CB 1.455 40.490 39.000 0.058 0.000 1.154 53 F HN 0.418 nan 8.300 nan 0.000 0.453 54 A N 6.152 128.777 122.820 -0.326 0.000 2.376 54 A HA 0.523 4.843 4.320 0.000 0.000 0.298 54 A C -0.422 176.734 177.584 -0.714 0.000 1.271 54 A CA -0.263 51.608 52.037 -0.276 0.000 0.926 54 A CB -0.405 18.583 19.000 -0.019 0.000 1.141 54 A HN 0.822 nan 8.150 nan 0.000 0.539 55 E N 2.525 122.457 120.200 -0.446 0.000 2.423 55 E HA 0.750 5.101 4.350 0.000 0.000 0.269 55 E C -0.903 175.444 176.600 -0.422 0.000 0.948 55 E CA -1.204 54.881 56.400 -0.526 0.000 0.802 55 E CB 1.411 30.954 29.700 -0.263 0.000 1.339 55 E HN 0.564 nan 8.360 nan 0.000 0.445 56 R N -0.031 120.115 120.500 -0.591 0.000 2.740 56 R HA 0.539 4.880 4.340 0.000 0.000 0.282 56 R C -1.342 174.548 176.300 -0.683 0.000 0.969 56 R CA -0.695 55.141 56.100 -0.441 0.000 0.918 56 R CB 1.501 31.708 30.300 -0.155 0.000 1.175 56 R HN 0.526 nan 8.270 nan 0.000 0.464 57 W N 0.546 121.433 121.300 -0.689 0.000 3.031 57 W HA 0.553 5.213 4.660 0.000 0.000 0.337 57 W C -1.036 174.928 176.519 -0.925 0.000 1.187 57 W CA -0.768 56.120 57.345 -0.762 0.000 1.166 57 W CB 1.910 30.833 29.460 -0.896 0.000 1.437 57 W HN 0.174 nan 8.180 nan 0.000 0.551 58 V N 1.964 121.592 119.914 -0.477 0.000 2.531 58 V HA 0.325 4.445 4.120 0.000 0.000 0.301 58 V C -0.529 175.618 176.094 0.088 0.000 1.034 58 V CA -0.693 61.272 62.300 -0.558 0.000 0.865 58 V CB 1.392 32.355 31.823 -1.434 0.000 0.995 58 V HN 0.718 nan 8.190 nan 0.000 0.424 59 H N 4.818 123.962 119.070 0.123 0.000 2.966 59 H HA 0.146 4.702 4.556 0.000 0.000 0.217 59 H C 1.435 176.648 175.328 -0.192 0.000 1.906 59 H CA 0.221 56.227 56.048 -0.070 0.000 1.351 59 H CB 0.486 30.254 29.762 0.009 0.000 1.722 59 H HN 0.934 nan 8.280 nan 0.000 0.562 60 S N 0.510 116.151 115.700 -0.099 0.000 2.442 60 S HA -0.106 4.364 4.470 0.000 0.000 0.236 60 S C 2.096 176.572 174.600 -0.206 0.000 1.007 60 S CA 0.719 58.836 58.200 -0.139 0.000 0.965 60 S CB 0.057 63.208 63.200 -0.083 0.000 0.773 60 S HN 0.579 nan 8.310 nan 0.000 0.504 61 G N 0.211 108.843 108.800 -0.281 0.000 3.088 61 G HA2 0.538 4.498 3.960 0.000 0.000 0.212 61 G HA3 0.538 4.498 3.960 0.000 0.000 0.212 61 G C 0.521 175.115 174.900 -0.511 0.000 1.173 61 G CA 0.188 45.111 45.100 -0.296 0.000 0.779 61 G HN 0.707 nan 8.290 nan 0.000 0.540 62 G N -0.421 107.859 108.800 -0.867 0.000 3.324 62 G HA2 0.161 4.122 3.960 0.000 0.000 0.188 62 G HA3 0.161 4.122 3.960 0.000 0.000 0.188 62 G C 1.500 176.080 174.900 -0.533 0.000 1.384 62 G CA 0.649 45.110 45.100 -1.066 0.000 0.841 62 G HN 0.525 nan 8.290 nan 0.000 0.758 63 C N -0.160 118.904 119.300 -0.392 0.000 2.472 63 C HA 0.405 4.865 4.460 0.000 0.000 0.278 63 C C 1.637 176.593 174.990 -0.056 0.000 1.447 63 C CA 0.540 59.495 59.018 -0.105 0.000 1.773 63 C CB -1.237 26.522 27.740 0.031 0.000 1.793 63 C HN 0.690 nan 8.230 nan 0.000 0.544 64 R N -0.403 120.043 120.500 -0.091 0.000 3.878 64 R HA -0.119 4.221 4.340 0.000 0.000 0.330 64 R C -0.732 175.598 176.300 0.051 0.000 1.186 64 R CA 0.882 56.960 56.100 -0.036 0.000 0.885 64 R CB -1.543 28.736 30.300 -0.035 0.000 1.377 64 R HN 0.579 nan 8.270 nan 0.000 0.523 65 K N 0.195 120.675 120.400 0.132 0.000 2.110 65 K HA 0.252 4.573 4.320 0.000 0.000 0.263 65 K C 0.065 176.821 176.600 0.260 0.000 0.975 65 K CA -0.350 56.072 56.287 0.225 0.000 0.895 65 K CB 0.639 33.279 32.500 0.233 0.000 1.060 65 K HN -0.010 nan 8.250 nan 0.000 0.448 66 W N 2.961 124.382 121.300 0.201 0.000 2.316 66 W HA 0.324 4.984 4.660 0.000 0.000 0.321 66 W C 0.325 176.982 176.519 0.231 0.000 1.203 66 W CA -0.079 57.345 57.345 0.131 0.000 1.214 66 W CB 0.414 29.888 29.460 0.024 0.000 1.169 66 W HN 0.525 nan 8.180 nan 0.000 0.561 67 F N 0.382 120.469 119.950 0.228 0.000 2.789 67 F HA 0.596 5.123 4.527 0.000 0.000 0.319 67 F C -0.843 174.947 175.800 -0.016 0.000 1.168 67 F CA -1.482 56.561 58.000 0.071 0.000 0.934 67 F CB 0.999 40.018 39.000 0.031 0.000 1.375 67 F HN 0.124 nan 8.300 nan 0.000 0.480 68 N N 0.434 119.073 118.700 -0.101 0.000 2.328 68 N HA 0.810 5.551 4.740 0.000 0.000 0.299 68 N C -1.513 173.863 175.510 -0.224 0.000 1.179 68 N CA -0.609 52.176 53.050 -0.442 0.000 0.793 68 N CB 2.106 39.908 38.487 -1.142 0.000 1.366 68 N HN 1.040 nan 8.380 nan 0.000 0.493 69 A N 0.641 123.459 122.820 -0.003 0.000 2.572 69 A HA 0.649 4.969 4.320 0.000 0.000 0.295 69 A C -1.444 176.373 177.584 0.388 0.000 1.072 69 A CA -0.610 51.649 52.037 0.370 0.000 0.691 69 A CB 1.052 20.437 19.000 0.641 0.000 1.291 69 A HN 0.501 nan 8.150 nan 0.000 0.404 70 L N 1.560 123.047 121.223 0.441 0.000 2.272 70 L HA 0.697 5.037 4.340 0.000 0.000 0.289 70 L C 0.302 177.304 176.870 0.219 0.000 1.032 70 L CA -0.322 54.694 54.840 0.292 0.000 0.810 70 L CB 1.318 43.525 42.059 0.246 0.000 1.205 70 L HN 0.812 nan 8.230 nan 0.000 0.422 71 R N 1.872 122.451 120.500 0.131 0.000 2.621 71 R HA 0.234 4.574 4.340 0.000 0.000 0.284 71 R C -1.231 175.109 176.300 0.066 0.000 0.998 71 R CA -0.746 55.324 56.100 -0.049 0.000 0.895 71 R CB 2.024 32.111 30.300 -0.355 0.000 1.195 71 R HN 0.523 nan 8.270 nan 0.000 0.450 72 D N 2.432 122.858 120.400 0.043 0.000 2.339 72 D HA -0.008 4.633 4.640 0.000 0.000 0.256 72 D C 0.659 177.023 176.300 0.108 0.000 1.214 72 D CA 0.184 54.234 54.000 0.082 0.000 0.877 72 D CB 1.566 42.404 40.800 0.063 0.000 1.111 72 D HN 0.672 nan 8.370 nan 0.000 0.478 73 T N 0.466 115.082 114.554 0.104 0.000 3.160 73 T HA 0.019 4.369 4.350 0.000 0.000 0.257 73 T C 1.606 176.427 174.700 0.201 0.000 1.147 73 T CA 0.120 62.287 62.100 0.111 0.000 1.064 73 T CB 0.190 69.039 68.868 -0.031 0.000 0.949 73 T HN 0.199 nan 8.240 nan 0.000 0.526 74 V N 1.787 121.772 119.914 0.118 0.000 2.521 74 V HA 0.014 4.135 4.120 0.000 0.000 0.239 74 V C 2.941 178.960 176.094 -0.124 0.000 1.053 74 V CA 1.372 63.688 62.300 0.027 0.000 1.073 74 V CB -0.293 31.522 31.823 -0.013 0.000 0.746 74 V HN 0.679 nan 8.190 nan 0.000 0.476 75 S N -1.667 113.992 115.700 -0.068 0.000 2.501 75 S HA -0.084 4.387 4.470 0.000 0.000 0.220 75 S C 1.066 175.605 174.600 -0.103 0.000 0.997 75 S CA 0.393 58.506 58.200 -0.145 0.000 0.919 75 S CB -0.220 62.953 63.200 -0.044 0.000 0.778 75 S HN 0.522 nan 8.310 nan 0.000 0.523 76 Y N 0.383 120.655 120.300 -0.047 0.000 4.729 76 Y HA -0.168 4.382 4.550 0.000 0.000 0.239 76 Y C 0.199 176.030 175.900 -0.115 0.000 1.043 76 Y CA 0.239 58.287 58.100 -0.087 0.000 2.045 76 Y CB -2.613 35.823 38.460 -0.040 0.000 1.599 76 Y HN 0.687 nan 8.280 nan 0.000 0.655 77 E N 0.662 120.906 120.200 0.073 0.000 2.259 77 E HA 0.386 4.736 4.350 0.000 0.000 0.281 77 E C -0.361 176.252 176.600 0.023 0.000 1.037 77 E CA -0.496 55.951 56.400 0.078 0.000 0.854 77 E CB 0.410 30.156 29.700 0.077 0.000 1.051 77 E HN 0.060 nan 8.360 nan 0.000 0.409 78 F N 3.825 123.829 119.950 0.091 0.000 2.443 78 F HA 0.124 4.651 4.527 0.000 0.000 0.353 78 F C 1.402 177.253 175.800 0.085 0.000 1.101 78 F CA -0.070 57.985 58.000 0.092 0.000 1.226 78 F CB 0.921 39.948 39.000 0.044 0.000 1.140 78 F HN 0.446 nan 8.300 nan 0.000 0.557 79 K N 1.834 122.390 120.400 0.261 0.000 2.399 79 K HA 0.505 4.825 4.320 0.000 0.000 0.196 79 K C -0.127 176.586 176.600 0.188 0.000 1.103 79 K CA 0.305 56.701 56.287 0.182 0.000 0.986 79 K CB 0.710 33.291 32.500 0.136 0.000 0.952 79 K HN 0.565 nan 8.250 nan 0.000 0.541 80 A N 0.322 123.302 122.820 0.267 0.000 2.599 80 A HA 0.595 4.916 4.320 0.000 0.000 0.294 80 A C -1.459 176.349 177.584 0.374 0.000 1.055 80 A CA -0.589 51.602 52.037 0.258 0.000 0.683 80 A CB 1.390 20.512 19.000 0.203 0.000 1.278 80 A HN -0.145 nan 8.150 nan 0.000 0.412 81 V N 1.810 121.914 119.914 0.316 0.000 2.735 81 V HA 0.850 4.970 4.120 0.000 0.000 0.310 81 V C -0.859 175.488 176.094 0.422 0.000 1.061 81 V CA -0.385 62.119 62.300 0.341 0.000 0.913 81 V CB 1.617 33.488 31.823 0.080 0.000 1.005 81 V HN 1.275 nan 8.190 nan 0.000 0.428 82 Y N 1.517 121.933 120.300 0.193 0.000 2.689 82 Y HA 0.775 5.326 4.550 0.000 0.000 0.333 82 Y C -0.501 175.521 175.900 0.203 0.000 1.208 82 Y CA -1.580 56.609 58.100 0.148 0.000 1.055 82 Y CB 1.230 39.771 38.460 0.135 0.000 1.304 82 Y HN 0.411 nan 8.280 nan 0.000 0.455 83 R N 1.151 121.783 120.500 0.221 0.000 2.532 83 R HA 0.725 5.065 4.340 0.000 0.000 0.272 83 R C -0.318 176.067 176.300 0.142 0.000 1.032 83 R CA -0.521 55.675 56.100 0.161 0.000 1.089 83 R CB 1.203 31.588 30.300 0.142 0.000 1.098 83 R HN 0.871 nan 8.270 nan 0.000 0.526 84 A N 0.683 123.592 122.820 0.148 0.000 2.531 84 A HA 0.364 4.684 4.320 0.000 0.000 0.236 84 A C 1.302 178.964 177.584 0.129 0.000 1.062 84 A CA 0.865 52.973 52.037 0.119 0.000 0.760 84 A CB -0.463 18.618 19.000 0.135 0.000 0.995 84 A HN 0.912 nan 8.150 nan 0.000 0.501 85 G N 1.247 110.128 108.800 0.135 0.000 2.320 85 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 85 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 85 G C 0.212 175.213 174.900 0.169 0.000 1.033 85 G CA 0.589 45.768 45.100 0.133 0.000 0.620 85 G HN 0.910 nan 8.290 nan 0.000 0.517 86 E N 1.280 121.618 120.200 0.230 0.000 2.383 86 E HA 0.535 4.885 4.350 0.000 0.000 0.264 86 E C 0.794 177.587 176.600 0.321 0.000 1.050 86 E CA 0.009 56.566 56.400 0.261 0.000 0.896 86 E CB 0.948 30.838 29.700 0.316 0.000 0.982 86 E HN 0.739 nan 8.360 nan 0.000 0.424 87 A N 3.247 126.152 122.820 0.142 0.000 2.462 87 A HA 0.054 4.374 4.320 0.000 0.000 0.243 87 A C 0.366 177.918 177.584 -0.053 0.000 1.076 87 A CA -0.163 51.882 52.037 0.014 0.000 0.773 87 A CB 0.241 19.213 19.000 -0.047 0.000 1.010 87 A HN 0.735 nan 8.150 nan 0.000 0.493 88 R N 2.782 123.206 120.500 -0.126 0.000 2.485 88 R HA 0.050 4.391 4.340 0.000 0.000 0.304 88 R C -2.126 173.957 176.300 -0.362 0.000 0.934 88 R CA -0.568 55.394 56.100 -0.229 0.000 1.102 88 R CB 0.020 30.298 30.300 -0.036 0.000 0.906 88 R HN 0.546 nan 8.270 nan 0.000 0.407 89 P HA 0.092 nan 4.420 nan 0.000 0.276 89 P C -1.432 175.770 177.300 -0.164 0.000 1.252 89 P CA -0.326 62.587 63.100 -0.312 0.000 0.802 89 P CB 0.822 32.328 31.700 -0.324 0.000 1.035 90 Q N 0.492 120.235 119.800 -0.096 0.000 2.307 90 Q HA 0.493 4.833 4.340 0.000 0.000 0.262 90 Q C -0.130 175.852 176.000 -0.029 0.000 0.961 90 Q CA -0.487 55.287 55.803 -0.049 0.000 0.882 90 Q CB 1.235 29.952 28.738 -0.036 0.000 1.264 90 Q HN 0.323 nan 8.270 nan 0.000 0.446 91 L N 0.000 121.218 121.223 -0.009 0.000 2.949 91 L HA 0.000 4.340 4.340 0.000 0.000 0.249 91 L CA 0.000 54.844 54.840 0.006 0.000 0.813 91 L CB 0.000 42.074 42.059 0.025 0.000 0.961 91 L HN 0.000 nan 8.230 nan 0.000 0.502