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 3gva_1_A DATA FIRST_RESID 2 DATA SEQUENCE RMDEFYTKVY DAVCEIPYGK VSTYGEIARY VGMPSYARQV GQAMKHLHPE DATA SEQUENCE THVPWHRVIN SRGTISKRDI SAGEQRQKDR LEEEGVEIYQ TSLGEYKLNL DATA SEQUENCE PEYMWKP 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.290 176.300 -0.016 0.000 0.893 2 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 2 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 3 M N 2.179 121.740 119.600 -0.065 0.000 2.144 3 M HA -0.143 4.342 4.480 0.008 0.000 0.260 3 M C 1.168 177.292 176.300 -0.294 0.000 1.067 3 M CA 2.424 57.634 55.300 -0.149 0.000 1.095 3 M CB -0.990 31.428 32.600 -0.303 0.000 1.365 3 M HN 0.354 nan 8.290 nan 0.000 0.406 4 D N -0.095 120.169 120.400 -0.227 0.000 2.116 4 D HA -0.258 4.387 4.640 0.008 0.000 0.193 4 D C 1.733 177.996 176.300 -0.062 0.000 0.998 4 D CA 1.896 55.797 54.000 -0.166 0.000 0.836 4 D CB -0.776 39.978 40.800 -0.078 0.000 0.951 4 D HN 0.555 nan 8.370 nan 0.000 0.449 5 E N -1.225 118.966 120.200 -0.015 0.000 2.216 5 E HA -0.072 4.283 4.350 0.008 0.000 0.192 5 E C 1.871 178.494 176.600 0.038 0.000 0.988 5 E CA 0.040 56.449 56.400 0.015 0.000 0.834 5 E CB -0.259 29.452 29.700 0.019 0.000 0.772 5 E HN 0.247 nan 8.360 nan 0.000 0.479 6 F N 0.277 120.186 119.950 -0.068 0.000 2.134 6 F HA -0.233 4.298 4.527 0.008 0.000 0.299 6 F C 1.573 177.379 175.800 0.010 0.000 1.097 6 F CA 1.320 59.299 58.000 -0.036 0.000 1.264 6 F CB -0.320 38.674 39.000 -0.009 0.000 1.001 6 F HN 0.085 nan 8.300 nan 0.000 0.479 7 Y N 1.119 121.232 120.300 -0.311 0.000 2.128 7 Y HA -0.239 4.317 4.550 0.009 0.000 0.284 7 Y C 3.055 178.360 175.900 -0.991 0.000 1.154 7 Y CA 1.708 59.397 58.100 -0.685 0.000 1.149 7 Y CB -1.766 36.461 38.460 -0.388 0.000 0.976 7 Y HN 0.250 nan 8.280 nan 0.000 0.505 8 T N -1.970 112.405 114.554 -0.299 0.000 2.833 8 T HA -0.203 4.152 4.350 0.008 0.000 0.269 8 T C 1.948 176.552 174.700 -0.160 0.000 1.054 8 T CA 1.579 63.590 62.100 -0.148 0.000 1.135 8 T CB -0.258 68.622 68.868 0.021 0.000 0.869 8 T HN 0.254 nan 8.240 nan 0.000 0.466 9 K N 0.411 120.674 120.400 -0.228 0.000 2.148 9 K HA 0.020 4.345 4.320 0.008 0.000 0.204 9 K C 2.192 178.647 176.600 -0.242 0.000 1.050 9 K CA 0.862 57.035 56.287 -0.190 0.000 0.942 9 K CB -0.217 32.167 32.500 -0.193 0.000 0.724 9 K HN 0.277 nan 8.250 nan 0.000 0.446 10 V N 0.712 120.336 119.914 -0.484 0.000 2.307 10 V HA -0.237 3.888 4.120 0.008 0.000 0.245 10 V C 2.001 178.039 176.094 -0.094 0.000 1.045 10 V CA 1.522 63.585 62.300 -0.395 0.000 1.024 10 V CB -0.582 30.854 31.823 -0.644 0.000 0.651 10 V HN 0.269 nan 8.190 nan 0.000 0.449 11 Y N 0.517 120.768 120.300 -0.082 0.000 2.224 11 Y HA -0.183 4.373 4.550 0.009 0.000 0.289 11 Y C 2.515 178.419 175.900 0.007 0.000 1.146 11 Y CA 0.761 58.841 58.100 -0.033 0.000 1.182 11 Y CB -1.144 37.309 38.460 -0.012 0.000 0.983 11 Y HN 0.330 nan 8.280 nan 0.000 0.524 12 D N -0.237 120.259 120.400 0.159 0.000 2.117 12 D HA -0.153 4.492 4.640 0.008 0.000 0.197 12 D C 2.301 178.685 176.300 0.140 0.000 0.987 12 D CA 1.501 55.581 54.000 0.134 0.000 0.829 12 D CB -0.365 40.492 40.800 0.094 0.000 0.961 12 D HN 0.323 nan 8.370 nan 0.000 0.460 13 A N 0.641 123.554 122.820 0.155 0.000 1.898 13 A HA -0.122 4.203 4.320 0.008 0.000 0.216 13 A C 2.561 180.218 177.584 0.122 0.000 1.181 13 A CA 1.147 53.339 52.037 0.258 0.000 0.620 13 A CB -0.701 18.502 19.000 0.337 0.000 0.819 13 A HN 0.144 nan 8.150 nan 0.000 0.442 14 V N -0.821 119.143 119.914 0.084 0.000 2.407 14 V HA -0.301 3.824 4.120 0.008 0.000 0.248 14 V C 2.507 178.545 176.094 -0.094 0.000 1.055 14 V CA 1.892 64.189 62.300 -0.005 0.000 1.049 14 V CB -1.109 30.747 31.823 0.056 0.000 0.662 14 V HN 0.690 nan 8.190 nan 0.000 0.455 15 C N 0.013 119.301 119.300 -0.019 0.000 2.422 15 C HA -0.110 4.355 4.460 0.008 0.000 0.286 15 C C 2.425 177.356 174.990 -0.099 0.000 1.412 15 C CA 0.779 59.782 59.018 -0.025 0.000 1.786 15 C CB -1.304 26.480 27.740 0.073 0.000 1.835 15 C HN 0.616 nan 8.230 nan 0.000 0.533 16 E N 0.126 120.229 120.200 -0.161 0.000 2.385 16 E HA 0.133 4.488 4.350 0.008 0.000 0.194 16 E C 0.260 176.393 176.600 -0.778 0.000 1.013 16 E CA -0.026 56.206 56.400 -0.281 0.000 0.866 16 E CB 0.119 29.783 29.700 -0.061 0.000 0.832 16 E HN 0.643 nan 8.360 nan 0.000 0.500 17 I N 4.561 124.583 120.570 -0.912 0.000 2.662 17 I HA -0.004 4.171 4.170 0.008 0.000 0.285 17 I C -1.893 173.790 176.117 -0.723 0.000 1.161 17 I CA -1.429 59.151 61.300 -1.201 0.000 1.415 17 I CB 0.004 37.606 38.000 -0.664 0.000 1.385 17 I HN -0.138 nan 8.210 nan 0.000 0.552 18 P HA -0.042 nan 4.420 nan 0.000 0.274 18 P C -0.717 176.506 177.300 -0.129 0.000 1.237 18 P CA -0.322 62.611 63.100 -0.279 0.000 0.793 18 P CB 0.502 32.105 31.700 -0.162 0.000 0.977 19 Y N 1.145 121.363 120.300 -0.138 0.000 2.810 19 Y HA 0.162 4.718 4.550 0.009 0.000 0.332 19 Y C 1.727 177.597 175.900 -0.051 0.000 1.243 19 Y CA 2.142 60.192 58.100 -0.082 0.000 1.537 19 Y CB -0.445 37.986 38.460 -0.048 0.000 1.265 19 Y HN 0.852 nan 8.280 nan 0.000 0.572 20 G N 3.398 111.960 108.800 -0.397 0.000 2.184 20 G HA2 -0.243 3.721 3.960 0.008 0.000 0.264 20 G HA3 -0.243 3.721 3.960 0.008 0.000 0.264 20 G C 0.088 174.977 174.900 -0.018 0.000 0.975 20 G CA 0.307 45.285 45.100 -0.203 0.000 0.642 20 G HN 0.507 nan 8.290 nan 0.000 0.536 21 K N -0.317 120.043 120.400 -0.067 0.000 2.306 21 K HA 0.864 5.189 4.320 0.008 0.000 0.236 21 K C 0.323 176.874 176.600 -0.081 0.000 1.013 21 K CA -0.132 56.160 56.287 0.009 0.000 0.857 21 K CB 2.423 34.933 32.500 0.018 0.000 1.214 21 K HN 0.903 nan 8.250 nan 0.000 0.449 22 V N -3.331 116.587 119.914 0.006 0.000 3.160 22 V HA 0.847 4.972 4.120 0.008 0.000 0.310 22 V C -0.412 175.714 176.094 0.052 0.000 1.181 22 V CA -0.594 61.678 62.300 -0.047 0.000 1.047 22 V CB 1.938 33.720 31.823 -0.069 0.000 1.068 22 V HN 0.765 nan 8.190 nan 0.000 0.441 23 S N -0.304 115.409 115.700 0.023 0.000 2.776 23 S HA 0.920 5.395 4.470 0.008 0.000 0.292 23 S C -0.514 174.102 174.600 0.026 0.000 1.187 23 S CA 0.195 58.449 58.200 0.089 0.000 0.834 23 S CB 1.964 65.278 63.200 0.190 0.000 1.199 23 S HN 1.988 nan 8.310 nan 0.000 0.514 24 T N -0.563 114.021 114.554 0.051 0.000 2.887 24 T HA 0.581 4.936 4.350 0.008 0.000 0.292 24 T C 0.160 174.938 174.700 0.129 0.000 1.087 24 T CA -0.522 61.571 62.100 -0.011 0.000 1.009 24 T CB 0.373 69.224 68.868 -0.028 0.000 1.203 24 T HN 0.486 nan 8.240 nan 0.000 0.518 25 Y N 1.096 121.440 120.300 0.073 0.000 2.165 25 Y HA 0.039 4.593 4.550 0.006 0.000 0.286 25 Y C 2.802 178.765 175.900 0.106 0.000 1.155 25 Y CA 1.741 59.893 58.100 0.087 0.000 1.164 25 Y CB -1.425 37.080 38.460 0.076 0.000 0.978 25 Y HN 0.898 nan 8.280 nan 0.000 0.513 26 G N -0.265 108.684 108.800 0.248 0.000 2.421 26 G HA2 -0.199 3.766 3.960 0.008 0.000 0.216 26 G HA3 -0.199 3.766 3.960 0.008 0.000 0.216 26 G C 1.648 176.643 174.900 0.158 0.000 1.171 26 G CA 0.864 46.071 45.100 0.178 0.000 0.775 26 G HN 0.273 nan 8.290 nan 0.000 0.543 27 E N 0.494 120.776 120.200 0.137 0.000 2.077 27 E HA -0.088 4.267 4.350 0.008 0.000 0.193 27 E C 2.669 179.376 176.600 0.179 0.000 0.989 27 E CA 0.513 56.984 56.400 0.119 0.000 0.800 27 E CB -0.212 29.538 29.700 0.084 0.000 0.746 27 E HN 0.329 nan 8.360 nan 0.000 0.452 28 I N 1.072 121.773 120.570 0.219 0.000 2.226 28 I HA -0.201 3.974 4.170 0.008 0.000 0.245 28 I C 2.443 178.722 176.117 0.271 0.000 1.100 28 I CA 1.009 62.474 61.300 0.274 0.000 1.374 28 I CB -1.423 36.724 38.000 0.245 0.000 1.057 28 I HN -0.055 nan 8.210 nan 0.000 0.413 29 A N 0.892 123.859 122.820 0.245 0.000 1.908 29 A HA -0.212 4.113 4.320 0.008 0.000 0.218 29 A C 2.464 180.172 177.584 0.206 0.000 1.181 29 A CA 1.474 53.665 52.037 0.256 0.000 0.627 29 A CB -0.575 18.590 19.000 0.275 0.000 0.818 29 A HN 0.349 nan 8.150 nan 0.000 0.445 30 R N -2.519 118.090 120.500 0.182 0.000 2.115 30 R HA -0.082 4.263 4.340 0.008 0.000 0.226 30 R C 2.092 178.478 176.300 0.143 0.000 1.100 30 R CA 1.361 57.544 56.100 0.138 0.000 0.980 30 R CB -0.391 29.976 30.300 0.111 0.000 0.875 30 R HN 0.693 nan 8.270 nan 0.000 0.445 31 Y N 1.306 121.634 120.300 0.048 0.000 2.242 31 Y HA -0.133 4.422 4.550 0.008 0.000 0.291 31 Y C 1.772 177.699 175.900 0.044 0.000 1.137 31 Y CA 1.086 59.202 58.100 0.026 0.000 1.181 31 Y CB 0.138 38.625 38.460 0.046 0.000 0.989 31 Y HN -0.119 nan 8.280 nan 0.000 0.527 32 V N -1.734 118.186 119.914 0.011 0.000 3.499 32 V HA 0.442 4.567 4.120 0.008 0.000 0.308 32 V C 1.284 177.348 176.094 -0.049 0.000 1.319 32 V CA 0.496 62.746 62.300 -0.084 0.000 1.194 32 V CB -0.733 31.090 31.823 0.001 0.000 1.072 32 V HN 0.581 nan 8.190 nan 0.000 0.426 33 G N 1.149 109.930 108.800 -0.033 0.000 2.176 33 G HA2 -0.239 3.726 3.960 0.008 0.000 0.252 33 G HA3 -0.239 3.726 3.960 0.008 0.000 0.252 33 G C 0.062 174.964 174.900 0.004 0.000 1.024 33 G CA 0.642 45.731 45.100 -0.018 0.000 0.755 33 G HN 0.557 nan 8.290 nan 0.000 0.507 34 M N -0.099 119.534 119.600 0.055 0.000 3.287 34 M HA 0.163 4.648 4.480 0.008 0.000 0.336 34 M C -1.404 175.027 176.300 0.218 0.000 1.573 34 M CA -1.078 54.251 55.300 0.049 0.000 0.609 34 M CB 1.142 33.682 32.600 -0.101 0.000 1.421 34 M HN 0.001 nan 8.290 nan 0.000 0.476 35 P HA -0.196 nan 4.420 nan 0.000 0.218 35 P C 1.036 178.438 177.300 0.170 0.000 1.147 35 P CA 1.772 64.966 63.100 0.155 0.000 0.827 35 P CB -0.068 31.693 31.700 0.102 0.000 0.778 36 S N -3.222 112.610 115.700 0.220 0.000 2.556 36 S HA 0.049 4.524 4.470 0.008 0.000 0.216 36 S C 0.908 175.506 174.600 -0.003 0.000 0.970 36 S CA -0.432 57.822 58.200 0.089 0.000 0.912 36 S CB -0.823 62.377 63.200 -0.001 0.000 0.790 36 S HN 0.026 nan 8.310 nan 0.000 0.504 37 Y N 1.614 121.916 120.300 0.004 0.000 2.683 37 Y HA 0.619 5.174 4.550 0.008 0.000 0.297 37 Y C 1.994 177.938 175.900 0.073 0.000 1.147 37 Y CA -0.797 57.286 58.100 -0.028 0.000 1.274 37 Y CB -0.645 37.712 38.460 -0.171 0.000 1.143 37 Y HN 0.396 nan 8.280 nan 0.000 0.527 38 A N 0.417 123.343 122.820 0.177 0.000 1.908 38 A HA -0.219 4.106 4.320 0.008 0.000 0.218 38 A C 2.354 179.994 177.584 0.093 0.000 1.181 38 A CA 1.617 53.759 52.037 0.175 0.000 0.627 38 A CB -0.250 18.850 19.000 0.166 0.000 0.818 38 A HN 0.456 nan 8.150 nan 0.000 0.445 39 R N -1.197 119.325 120.500 0.037 0.000 2.115 39 R HA -0.106 4.239 4.340 0.008 0.000 0.230 39 R C 2.323 178.594 176.300 -0.049 0.000 1.111 39 R CA 1.430 57.518 56.100 -0.019 0.000 0.976 39 R CB -0.216 30.070 30.300 -0.023 0.000 0.870 39 R HN 0.538 nan 8.270 nan 0.000 0.445 40 Q N 0.047 119.867 119.800 0.032 0.000 2.119 40 Q HA -0.073 4.272 4.340 0.008 0.000 0.201 40 Q C 2.140 178.264 176.000 0.207 0.000 0.972 40 Q CA 1.114 57.002 55.803 0.141 0.000 0.847 40 Q CB -0.199 28.628 28.738 0.148 0.000 0.903 40 Q HN 0.088 nan 8.270 nan 0.000 0.433 41 V N 0.165 120.205 119.914 0.211 0.000 2.287 41 V HA -0.240 3.885 4.120 0.008 0.000 0.248 41 V C 2.128 177.960 176.094 -0.438 0.000 1.053 41 V CA 2.028 64.326 62.300 -0.003 0.000 1.027 41 V CB -1.307 30.561 31.823 0.074 0.000 0.646 41 V HN 0.548 nan 8.190 nan 0.000 0.447 42 G N -1.362 106.981 108.800 -0.762 0.000 2.442 42 G HA2 -0.335 3.630 3.960 0.008 0.000 0.219 42 G HA3 -0.335 3.630 3.960 0.008 0.000 0.219 42 G C 1.524 176.070 174.900 -0.590 0.000 1.141 42 G CA 1.016 45.346 45.100 -1.283 0.000 0.763 42 G HN 0.475 nan 8.290 nan 0.000 0.554 43 Q N 0.453 120.009 119.800 -0.408 0.000 2.079 43 Q HA 0.175 4.520 4.340 0.008 0.000 0.200 43 Q C 2.833 178.365 176.000 -0.780 0.000 0.974 43 Q CA 1.644 57.169 55.803 -0.462 0.000 0.840 43 Q CB -0.634 27.952 28.738 -0.253 0.000 0.898 43 Q HN 0.380 nan 8.270 nan 0.000 0.430 44 A N -0.044 122.275 122.820 -0.836 0.000 1.883 44 A HA -0.219 4.106 4.320 0.008 0.000 0.217 44 A C 1.923 179.270 177.584 -0.395 0.000 1.186 44 A CA 1.945 53.245 52.037 -1.228 0.000 0.624 44 A CB -0.546 17.820 19.000 -1.058 0.000 0.822 44 A HN 0.361 nan 8.150 nan 0.000 0.444 45 M N -0.232 119.223 119.600 -0.241 0.000 2.175 45 M HA -0.085 4.400 4.480 0.008 0.000 0.264 45 M C 1.801 178.054 176.300 -0.078 0.000 1.063 45 M CA 1.474 56.750 55.300 -0.040 0.000 1.119 45 M CB -1.164 31.469 32.600 0.056 0.000 1.377 45 M HN 0.412 nan 8.290 nan 0.000 0.415 46 K N -0.992 119.326 120.400 -0.136 0.000 2.288 46 K HA -0.084 4.241 4.320 0.008 0.000 0.201 46 K C 1.372 178.029 176.600 0.096 0.000 1.048 46 K CA 0.794 57.058 56.287 -0.039 0.000 0.956 46 K CB -0.175 32.314 32.500 -0.019 0.000 0.746 46 K HN 0.592 nan 8.250 nan 0.000 0.461 47 H N -0.053 118.977 119.070 -0.067 0.000 2.539 47 H HA 0.149 4.709 4.556 0.007 0.000 0.269 47 H C 0.189 175.513 175.328 -0.007 0.000 0.980 47 H CA -0.639 55.412 56.048 0.005 0.000 1.152 47 H CB 0.282 30.119 29.762 0.124 0.000 1.407 47 H HN -0.009 nan 8.280 nan 0.000 0.564 48 L N 1.626 122.853 121.223 0.007 0.000 2.426 48 L HA 0.006 4.351 4.340 0.008 0.000 0.271 48 L C 0.568 177.365 176.870 -0.120 0.000 1.169 48 L CA -0.141 54.624 54.840 -0.125 0.000 0.836 48 L CB 0.514 42.397 42.059 -0.294 0.000 1.112 48 L HN 0.331 nan 8.230 nan 0.000 0.465 49 H N 5.339 124.321 119.070 -0.147 0.000 2.848 49 H HA 0.059 4.623 4.556 0.012 0.000 0.341 49 H C -1.504 173.720 175.328 -0.174 0.000 1.060 49 H CA -1.030 54.948 56.048 -0.118 0.000 1.444 49 H CB 1.019 30.746 29.762 -0.060 0.000 1.446 49 H HN 0.299 nan 8.280 nan 0.000 0.583 50 P HA -0.176 nan 4.420 nan 0.000 0.220 50 P C 0.245 177.485 177.300 -0.100 0.000 1.144 50 P CA 1.195 64.063 63.100 -0.387 0.000 0.800 50 P CB 0.492 31.958 31.700 -0.390 0.000 0.772 51 E N -0.693 119.566 120.200 0.098 0.000 2.465 51 E HA 0.061 4.415 4.350 0.008 0.000 0.195 51 E C 0.758 177.503 176.600 0.242 0.000 1.028 51 E CA -0.045 56.504 56.400 0.247 0.000 0.899 51 E CB -0.314 29.573 29.700 0.310 0.000 1.032 51 E HN 0.149 nan 8.360 nan 0.000 0.468 52 T N 0.196 114.869 114.554 0.199 0.000 2.855 52 T HA -0.080 4.275 4.350 0.008 0.000 0.322 52 T C 1.370 176.146 174.700 0.127 0.000 1.088 52 T CA 0.306 62.472 62.100 0.110 0.000 1.104 52 T CB 0.562 69.401 68.868 -0.049 0.000 0.996 52 T HN 0.409 nan 8.240 nan 0.000 0.549 53 H N 0.974 120.090 119.070 0.078 0.000 2.525 53 H HA 0.366 4.927 4.556 0.009 0.000 0.275 53 H C 0.607 175.980 175.328 0.075 0.000 0.984 53 H CA -0.073 56.016 56.048 0.069 0.000 1.264 53 H CB -0.280 29.505 29.762 0.038 0.000 1.432 53 H HN 0.251 nan 8.280 nan 0.000 0.549 54 V N 4.755 124.269 119.914 -0.667 0.000 2.557 54 V HA 0.022 4.147 4.120 0.008 0.000 0.301 54 V C -1.559 174.506 176.094 -0.049 0.000 1.026 54 V CA -0.949 61.120 62.300 -0.385 0.000 1.137 54 V CB 0.861 32.437 31.823 -0.410 0.000 0.917 54 V HN 0.429 nan 8.190 nan 0.000 0.484 55 P HA 0.000 nan 4.420 nan 0.000 0.225 55 P C 1.120 178.233 177.300 -0.311 0.000 1.768 55 P CA -0.179 62.834 63.100 -0.145 0.000 0.943 55 P CB -0.225 31.369 31.700 -0.176 0.000 1.936 56 W N 2.301 123.568 121.300 -0.056 0.000 2.387 56 W HA -0.202 4.461 4.660 0.004 0.000 0.272 56 W C 1.307 177.784 176.519 -0.069 0.000 1.224 56 W CA 0.940 58.248 57.345 -0.061 0.000 1.210 56 W CB -2.088 27.351 29.460 -0.036 0.000 1.125 56 W HN 0.350 nan 8.180 nan 0.000 0.572 57 H N 1.018 119.488 119.070 -1.000 0.000 2.521 57 H HA 0.073 4.634 4.556 0.008 0.000 0.286 57 H C 1.396 176.493 175.328 -0.385 0.000 1.034 57 H CA 1.046 56.586 56.048 -0.847 0.000 1.278 57 H CB -0.852 28.275 29.762 -1.059 0.000 1.386 57 H HN 0.220 nan 8.280 nan 0.000 0.567 58 R N 0.890 120.898 120.500 -0.821 0.000 2.310 58 R HA 0.199 4.544 4.340 0.008 0.000 0.202 58 R C -0.085 176.064 176.300 -0.253 0.000 0.933 58 R CA 0.000 55.778 56.100 -0.537 0.000 1.054 58 R CB 0.696 30.647 30.300 -0.582 0.000 0.985 58 R HN 0.046 nan 8.270 nan 0.000 0.489 59 V N 3.491 123.315 119.914 -0.150 0.000 2.370 59 V HA 0.357 4.482 4.120 0.008 0.000 0.283 59 V C 0.137 176.180 176.094 -0.085 0.000 1.023 59 V CA -0.702 61.566 62.300 -0.053 0.000 0.857 59 V CB 1.151 33.026 31.823 0.087 0.000 0.985 59 V HN 0.141 nan 8.190 nan 0.000 0.443 60 I N 2.052 122.538 120.570 -0.140 0.000 3.145 60 I HA 0.727 4.902 4.170 0.008 0.000 0.313 60 I C -0.238 175.738 176.117 -0.236 0.000 1.122 60 I CA -1.187 60.019 61.300 -0.156 0.000 0.987 60 I CB 2.419 40.351 38.000 -0.113 0.000 1.236 60 I HN 0.606 nan 8.210 nan 0.000 0.453 61 N N 1.343 119.919 118.700 -0.207 0.000 2.444 61 N HA 0.166 4.910 4.740 0.008 0.000 0.255 61 N C 0.438 175.878 175.510 -0.116 0.000 1.255 61 N CA -0.304 52.623 53.050 -0.206 0.000 0.933 61 N CB 0.921 39.327 38.487 -0.135 0.000 1.143 61 N HN 0.626 nan 8.380 nan 0.000 0.453 62 S N 0.102 115.751 115.700 -0.085 0.000 2.420 62 S HA -0.167 4.308 4.470 0.008 0.000 0.237 62 S C 1.376 175.964 174.600 -0.019 0.000 1.023 62 S CA 0.986 59.164 58.200 -0.036 0.000 0.991 62 S CB -0.370 62.824 63.200 -0.011 0.000 0.792 62 S HN 0.549 nan 8.310 nan 0.000 0.488 63 R N 0.448 120.935 120.500 -0.023 0.000 2.307 63 R HA 0.125 4.470 4.340 0.008 0.000 0.199 63 R C 1.696 177.988 176.300 -0.013 0.000 1.000 63 R CA 0.557 56.652 56.100 -0.009 0.000 1.023 63 R CB -0.253 30.042 30.300 -0.008 0.000 0.908 63 R HN 0.502 nan 8.270 nan 0.000 0.473 64 G N 1.150 109.930 108.800 -0.032 0.000 2.176 64 G HA2 -0.303 3.662 3.960 0.008 0.000 0.253 64 G HA3 -0.303 3.662 3.960 0.008 0.000 0.253 64 G C 0.363 175.212 174.900 -0.085 0.000 0.979 64 G CA 0.480 45.551 45.100 -0.047 0.000 0.641 64 G HN 0.445 nan 8.290 nan 0.000 0.530 65 T N -1.020 113.493 114.554 -0.068 0.000 2.918 65 T HA 0.693 5.047 4.350 0.008 0.000 0.283 65 T C 1.426 176.097 174.700 -0.049 0.000 1.001 65 T CA -0.168 61.893 62.100 -0.065 0.000 1.041 65 T CB 1.840 70.682 68.868 -0.044 0.000 1.028 65 T HN 1.092 nan 8.240 nan 0.000 0.511 66 I N -2.028 118.532 120.570 -0.016 0.000 4.442 66 I HA 0.401 4.576 4.170 0.008 0.000 0.331 66 I C 0.108 176.260 176.117 0.058 0.000 1.364 66 I CA -0.699 60.609 61.300 0.013 0.000 1.207 66 I CB 0.248 38.251 38.000 0.004 0.000 1.298 66 I HN 0.763 nan 8.210 nan 0.000 0.463 67 S N 0.449 116.179 115.700 0.050 0.000 2.655 67 S HA 0.602 5.077 4.470 0.008 0.000 0.266 67 S C -1.427 173.172 174.600 -0.001 0.000 1.149 67 S CA -0.929 57.304 58.200 0.056 0.000 0.818 67 S CB 1.879 65.164 63.200 0.141 0.000 1.130 67 S HN 0.255 nan 8.310 nan 0.000 0.476 68 K N -0.001 120.393 120.400 -0.010 0.000 2.464 68 K HA 0.502 4.826 4.320 0.008 0.000 0.253 68 K C -1.070 175.498 176.600 -0.053 0.000 0.933 68 K CA -0.996 55.268 56.287 -0.038 0.000 0.801 68 K CB 1.439 33.929 32.500 -0.016 0.000 1.271 68 K HN 0.398 nan 8.250 nan 0.000 0.430 69 R N 2.322 122.771 120.500 -0.086 0.000 2.723 69 R HA -0.077 4.268 4.340 0.008 0.000 0.358 69 R C -0.834 175.445 176.300 -0.035 0.000 0.966 69 R CA 1.178 57.227 56.100 -0.085 0.000 1.022 69 R CB -0.866 29.380 30.300 -0.090 0.000 0.945 69 R HN 0.750 nan 8.270 nan 0.000 0.420 70 D N 1.487 121.881 120.400 -0.011 0.000 4.398 70 D HA -0.104 4.540 4.640 0.008 0.000 0.135 70 D C 0.149 176.467 176.300 0.029 0.000 0.416 70 D CA -0.246 53.759 54.000 0.008 0.000 0.595 70 D CB -0.978 39.823 40.800 0.003 0.000 1.645 70 D HN 0.609 nan 8.370 nan 0.000 0.054 71 I N 2.483 123.083 120.570 0.050 0.000 2.849 71 I HA -0.246 3.929 4.170 0.008 0.000 0.166 71 I C 0.639 176.796 176.117 0.067 0.000 0.912 71 I CA 0.710 62.067 61.300 0.094 0.000 2.688 71 I CB 0.047 38.160 38.000 0.187 0.000 0.657 71 I HN 0.193 nan 8.210 nan 0.000 0.356 72 S N 5.583 121.315 115.700 0.054 0.000 2.606 72 S HA 0.421 4.896 4.470 0.008 0.000 0.257 72 S C 1.381 176.004 174.600 0.039 0.000 1.327 72 S CA -0.233 57.988 58.200 0.035 0.000 0.984 72 S CB 1.539 64.752 63.200 0.022 0.000 0.941 72 S HN 0.838 nan 8.310 nan 0.000 0.576 73 A N 1.373 124.206 122.820 0.021 0.000 1.883 73 A HA 0.095 4.420 4.320 0.008 0.000 0.217 73 A C 2.257 179.868 177.584 0.045 0.000 1.186 73 A CA 1.842 53.892 52.037 0.022 0.000 0.624 73 A CB -1.925 17.076 19.000 0.002 0.000 0.822 73 A HN 1.150 nan 8.150 nan 0.000 0.444 74 G N -0.540 108.277 108.800 0.028 0.000 2.446 74 G HA2 -0.232 3.733 3.960 0.008 0.000 0.217 74 G HA3 -0.232 3.733 3.960 0.008 0.000 0.217 74 G C 1.424 176.433 174.900 0.180 0.000 1.168 74 G CA 1.039 46.176 45.100 0.062 0.000 0.771 74 G HN 0.665 nan 8.290 nan 0.000 0.551 75 E N -0.329 119.944 120.200 0.120 0.000 2.110 75 E HA -0.166 4.189 4.350 0.008 0.000 0.193 75 E C 2.476 179.133 176.600 0.095 0.000 0.988 75 E CA 1.154 57.631 56.400 0.129 0.000 0.804 75 E CB -0.070 29.696 29.700 0.110 0.000 0.745 75 E HN 0.434 nan 8.360 nan 0.000 0.458 76 Q N 1.229 121.072 119.800 0.072 0.000 2.079 76 Q HA -0.110 4.235 4.340 0.008 0.000 0.200 76 Q C 1.868 177.869 176.000 0.002 0.000 0.974 76 Q CA 1.494 57.307 55.803 0.017 0.000 0.840 76 Q CB 0.067 28.817 28.738 0.021 0.000 0.898 76 Q HN 0.120 nan 8.270 nan 0.000 0.430 77 R N -0.292 120.251 120.500 0.072 0.000 2.073 77 R HA -0.178 4.167 4.340 0.008 0.000 0.234 77 R C 2.413 178.710 176.300 -0.006 0.000 1.134 77 R CA 1.651 57.798 56.100 0.078 0.000 0.952 77 R CB -0.382 30.066 30.300 0.245 0.000 0.850 77 R HN 0.461 nan 8.270 nan 0.000 0.433 78 Q N 1.384 121.234 119.800 0.084 0.000 2.061 78 Q HA -0.229 4.116 4.340 0.008 0.000 0.204 78 Q C 2.107 178.027 176.000 -0.133 0.000 0.984 78 Q CA 1.871 57.627 55.803 -0.079 0.000 0.846 78 Q CB 0.026 28.825 28.738 0.101 0.000 0.902 78 Q HN 0.185 nan 8.270 nan 0.000 0.421 79 K N -0.103 120.229 120.400 -0.114 0.000 2.002 79 K HA -0.210 4.115 4.320 0.008 0.000 0.209 79 K C 1.577 178.052 176.600 -0.208 0.000 1.048 79 K CA 1.880 58.048 56.287 -0.198 0.000 0.930 79 K CB -0.106 32.214 32.500 -0.300 0.000 0.714 79 K HN 0.235 nan 8.250 nan 0.000 0.438 80 D N 0.308 120.600 120.400 -0.180 0.000 2.116 80 D HA -0.158 4.487 4.640 0.008 0.000 0.193 80 D C 2.087 178.266 176.300 -0.202 0.000 0.998 80 D CA 1.291 55.190 54.000 -0.169 0.000 0.836 80 D CB -0.052 40.671 40.800 -0.129 0.000 0.951 80 D HN 0.279 nan 8.370 nan 0.000 0.449 81 R N -0.055 120.285 120.500 -0.268 0.000 2.075 81 R HA 0.011 4.356 4.340 0.008 0.000 0.232 81 R C 2.596 178.722 176.300 -0.291 0.000 1.126 81 R CA 0.500 56.363 56.100 -0.395 0.000 0.963 81 R CB -0.354 29.474 30.300 -0.786 0.000 0.858 81 R HN 0.233 nan 8.270 nan 0.000 0.435 82 L N 0.909 122.007 121.223 -0.209 0.000 2.017 82 L HA -0.168 4.177 4.340 0.008 0.000 0.208 82 L C 2.288 179.018 176.870 -0.234 0.000 1.073 82 L CA 1.435 56.155 54.840 -0.200 0.000 0.745 82 L CB -0.384 41.543 42.059 -0.221 0.000 0.894 82 L HN 0.239 nan 8.230 nan 0.000 0.432 83 E N -0.010 120.064 120.200 -0.209 0.000 2.160 83 E HA -0.251 4.104 4.350 0.008 0.000 0.195 83 E C 1.986 178.502 176.600 -0.140 0.000 0.991 83 E CA 1.150 57.448 56.400 -0.170 0.000 0.810 83 E CB -0.053 29.555 29.700 -0.152 0.000 0.742 83 E HN 0.543 nan 8.360 nan 0.000 0.466 84 E N 0.657 120.767 120.200 -0.151 0.000 2.204 84 E HA -0.154 4.201 4.350 0.008 0.000 0.194 84 E C 1.072 177.603 176.600 -0.115 0.000 0.989 84 E CA 0.687 57.023 56.400 -0.107 0.000 0.824 84 E CB 0.064 29.698 29.700 -0.109 0.000 0.756 84 E HN 0.296 nan 8.360 nan 0.000 0.477 85 E N -0.543 119.494 120.200 -0.272 0.000 2.403 85 E HA 0.103 4.458 4.350 0.008 0.000 0.188 85 E C 0.663 177.111 176.600 -0.254 0.000 1.056 85 E CA 0.202 56.280 56.400 -0.537 0.000 0.892 85 E CB 0.699 29.850 29.700 -0.915 0.000 1.049 85 E HN 0.338 nan 8.360 nan 0.000 0.465 86 G N 0.929 109.663 108.800 -0.109 0.000 2.157 86 G HA2 -0.276 3.689 3.960 0.008 0.000 0.248 86 G HA3 -0.276 3.689 3.960 0.008 0.000 0.248 86 G C 0.384 175.276 174.900 -0.013 0.000 0.979 86 G CA 0.067 45.160 45.100 -0.012 0.000 0.650 86 G HN 0.186 nan 8.290 nan 0.000 0.529 87 V N 0.910 120.707 119.914 -0.195 0.000 2.508 87 V HA 0.475 4.600 4.120 0.008 0.000 0.281 87 V C 0.698 176.628 176.094 -0.274 0.000 1.041 87 V CA -0.252 61.760 62.300 -0.479 0.000 1.016 87 V CB 1.574 32.994 31.823 -0.672 0.000 0.984 87 V HN 0.422 nan 8.190 nan 0.000 0.478 88 E N 5.176 125.295 120.200 -0.134 0.000 2.223 88 E HA 0.417 4.772 4.350 0.008 0.000 0.282 88 E C -0.839 175.742 176.600 -0.032 0.000 1.046 88 E CA 0.104 56.519 56.400 0.025 0.000 0.857 88 E CB 0.540 30.358 29.700 0.197 0.000 1.055 88 E HN 0.575 nan 8.360 nan 0.000 0.409 89 I N 6.283 126.835 120.570 -0.031 0.000 2.436 89 I HA 0.321 4.496 4.170 0.008 0.000 0.289 89 I C -0.719 175.443 176.117 0.075 0.000 1.010 89 I CA -1.186 60.065 61.300 -0.081 0.000 1.098 89 I CB 0.833 38.737 38.000 -0.159 0.000 1.266 89 I HN 0.546 nan 8.210 nan 0.000 0.434 90 Y N 3.185 123.534 120.300 0.082 0.000 2.650 90 Y HA 0.704 5.260 4.550 0.009 0.000 0.331 90 Y C -0.512 175.488 175.900 0.167 0.000 1.082 90 Y CA -1.267 56.898 58.100 0.108 0.000 1.171 90 Y CB 0.783 39.282 38.460 0.065 0.000 1.326 90 Y HN 0.470 nan 8.280 nan 0.000 0.513 91 Q N 1.575 121.582 119.800 0.346 0.000 2.331 91 Q HA 0.421 4.766 4.340 0.008 0.000 0.267 91 Q C -0.590 175.492 176.000 0.136 0.000 1.006 91 Q CA -0.855 55.026 55.803 0.130 0.000 0.818 91 Q CB 1.746 30.502 28.738 0.031 0.000 1.276 91 Q HN 0.968 nan 8.270 nan 0.000 0.450 92 T N -0.189 114.399 114.554 0.057 0.000 2.754 92 T HA 0.108 4.463 4.350 0.008 0.000 0.286 92 T C 1.253 175.957 174.700 0.008 0.000 0.997 92 T CA 0.049 62.190 62.100 0.068 0.000 0.982 92 T CB 0.918 69.809 68.868 0.038 0.000 1.027 92 T HN 0.693 nan 8.240 nan 0.000 0.529 93 S N 0.053 115.761 115.700 0.013 0.000 2.507 93 S HA 0.021 4.496 4.470 0.008 0.000 0.235 93 S C 1.685 176.273 174.600 -0.020 0.000 0.988 93 S CA 0.241 58.439 58.200 -0.003 0.000 0.944 93 S CB -0.737 62.465 63.200 0.002 0.000 0.762 93 S HN 0.639 nan 8.310 nan 0.000 0.526 94 L N 0.559 121.765 121.223 -0.029 0.000 2.567 94 L HA 0.336 4.681 4.340 0.008 0.000 0.225 94 L C 1.851 178.676 176.870 -0.074 0.000 1.119 94 L CA 0.430 55.246 54.840 -0.041 0.000 0.871 94 L CB -0.362 41.677 42.059 -0.033 0.000 1.036 94 L HN 0.583 nan 8.230 nan 0.000 0.459 95 G N 0.383 109.117 108.800 -0.110 0.000 2.157 95 G HA2 -0.227 3.738 3.960 0.008 0.000 0.239 95 G HA3 -0.227 3.738 3.960 0.008 0.000 0.239 95 G C -0.000 174.706 174.900 -0.323 0.000 0.982 95 G CA -0.281 44.703 45.100 -0.193 0.000 0.650 95 G HN 0.435 nan 8.290 nan 0.000 0.527 96 E N -0.245 119.811 120.200 -0.241 0.000 2.301 96 E HA 0.543 4.898 4.350 0.008 0.000 0.275 96 E C -0.517 175.900 176.600 -0.305 0.000 1.030 96 E CA -0.768 55.486 56.400 -0.243 0.000 0.852 96 E CB 0.816 30.451 29.700 -0.107 0.000 1.060 96 E HN 0.286 nan 8.360 nan 0.000 0.401 97 Y N 1.888 122.149 120.300 -0.065 0.000 2.304 97 Y HA 0.299 4.847 4.550 -0.003 0.000 0.328 97 Y C 0.491 176.270 175.900 -0.203 0.000 1.123 97 Y CA -0.029 58.002 58.100 -0.116 0.000 1.218 97 Y CB 0.966 39.368 38.460 -0.095 0.000 1.207 97 Y HN 0.373 nan 8.280 nan 0.000 0.495 98 K N 2.982 123.244 120.400 -0.229 0.000 2.509 98 K HA 0.797 5.121 4.320 0.008 0.000 0.266 98 K C -2.076 174.060 176.600 -0.773 0.000 0.987 98 K CA -0.867 55.146 56.287 -0.456 0.000 0.868 98 K CB 1.793 34.016 32.500 -0.461 0.000 1.421 98 K HN 0.540 nan 8.250 nan 0.000 0.444 99 L N -0.517 120.412 121.223 -0.490 0.000 2.409 99 L HA 0.567 4.912 4.340 0.008 0.000 0.255 99 L C -0.910 175.962 176.870 0.003 0.000 1.027 99 L CA -0.893 53.773 54.840 -0.289 0.000 0.834 99 L CB 1.075 42.995 42.059 -0.233 0.000 1.426 99 L HN 0.550 nan 8.230 nan 0.000 0.411 100 N N 1.028 119.876 118.700 0.247 0.000 2.421 100 N HA 0.126 4.871 4.740 0.008 0.000 0.260 100 N C 0.661 176.314 175.510 0.237 0.000 1.173 100 N CA -0.164 53.042 53.050 0.260 0.000 0.960 100 N CB 0.438 39.088 38.487 0.271 0.000 1.273 100 N HN 0.843 nan 8.380 nan 0.000 0.497 101 L N 7.056 128.365 121.223 0.142 0.000 1.990 101 L HA -0.021 4.324 4.340 0.008 0.000 0.213 101 L C -0.753 176.183 176.870 0.109 0.000 1.072 101 L CA 2.012 56.922 54.840 0.117 0.000 0.755 101 L CB -1.031 41.063 42.059 0.059 0.000 0.889 101 L HN 0.534 nan 8.230 nan 0.000 0.432 102 P HA -0.243 nan 4.420 nan 0.000 0.219 102 P C 1.313 178.611 177.300 -0.003 0.000 1.146 102 P CA 1.744 64.863 63.100 0.032 0.000 0.808 102 P CB -0.078 31.635 31.700 0.021 0.000 0.779 103 E N -0.945 119.240 120.200 -0.024 0.000 2.208 103 E HA -0.151 4.204 4.350 0.008 0.000 0.193 103 E C 0.913 177.275 176.600 -0.396 0.000 0.988 103 E CA 0.785 57.051 56.400 -0.223 0.000 0.828 103 E CB -0.151 29.363 29.700 -0.311 0.000 0.763 103 E HN 0.295 nan 8.360 nan 0.000 0.478 104 Y N -0.906 119.404 120.300 0.016 0.000 2.453 104 Y HA 0.226 4.782 4.550 0.011 0.000 0.247 104 Y C 0.350 176.267 175.900 0.029 0.000 1.124 104 Y CA -0.753 57.353 58.100 0.010 0.000 1.243 104 Y CB 0.389 38.838 38.460 -0.018 0.000 1.213 104 Y HN 0.028 nan 8.280 nan 0.000 0.523 105 M N 1.171 120.861 119.600 0.151 0.000 2.290 105 M HA -0.081 4.404 4.480 0.008 0.000 0.356 105 M C -0.319 176.081 176.300 0.166 0.000 1.448 105 M CA -0.202 55.174 55.300 0.127 0.000 0.993 105 M CB 0.191 32.832 32.600 0.068 0.000 1.934 105 M HN 0.317 nan 8.290 nan 0.000 0.461 106 W N 6.852 128.134 121.300 -0.029 0.000 2.190 106 W HA 0.360 5.025 4.660 0.008 0.000 0.330 106 W C -0.819 175.664 176.519 -0.060 0.000 1.299 106 W CA -0.541 56.772 57.345 -0.053 0.000 1.215 106 W CB 0.435 29.840 29.460 -0.092 0.000 1.147 106 W HN 0.632 nan 8.180 nan 0.000 0.563 107 K N 7.115 127.311 120.400 -0.340 0.000 2.527 107 K HA 0.291 4.616 4.320 0.008 0.000 0.240 107 K C -1.957 174.176 176.600 -0.778 0.000 0.989 107 K CA -1.509 54.480 56.287 -0.497 0.000 0.985 107 K CB 0.968 33.358 32.500 -0.183 0.000 1.221 107 K HN 0.246 nan 8.250 nan 0.000 0.458 108 P HA 0.000 nan 4.420 nan 0.000 0.216 108 P CA 0.000 62.539 63.100 -0.936 0.000 0.800 108 P CB 0.000 31.192 31.700 -0.846 0.000 0.726