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 3f3q_1_A DATA FIRST_RESID -5 DATA SEQUENCE HHHHHHMVTQ FKTASEFDSA IAQDKLVVVD FYATWCGPCK MIAPMIEKFS DATA SEQUENCE EQYPQADFYK LDVDELGDVA QKNEVSAMPT LLLFKNGKEV AKVVGANPAA DATA SEQUENCE IKQAIAANA 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 174.838 175.328 -0.817 0.000 0.993 -5 H CA 0.000 55.690 56.048 -0.597 0.000 1.023 -5 H CB 0.000 29.584 29.762 -0.297 0.000 1.292 -4 H N 1.779 120.511 119.070 -0.563 0.000 2.970 -4 H HA 0.107 4.728 4.556 0.109 0.000 0.226 -4 H C 0.899 175.972 175.328 -0.425 0.000 1.909 -4 H CA 0.187 55.979 56.048 -0.426 0.000 1.388 -4 H CB 0.031 29.648 29.762 -0.240 0.000 1.773 -4 H HN 0.353 nan 8.280 nan 0.000 0.559 -3 H N 1.346 120.264 119.070 -0.253 0.000 2.548 -3 H HA 0.057 4.677 4.556 0.106 0.000 0.265 -3 H C 0.609 175.819 175.328 -0.196 0.000 0.969 -3 H CA 0.612 56.571 56.048 -0.149 0.000 1.155 -3 H CB 0.198 29.938 29.762 -0.036 0.000 1.394 -3 H HN 0.725 nan 8.280 nan 0.000 0.570 -2 H N -2.216 116.682 119.070 -0.287 0.000 2.918 -2 H HA 0.365 4.988 4.556 0.112 0.000 0.303 -2 H C -1.074 173.871 175.328 -0.637 0.000 1.380 -2 H CA -0.788 55.011 56.048 -0.416 0.000 1.134 -2 H CB 1.389 30.997 29.762 -0.257 0.000 1.842 -2 H HN -0.018 nan 8.280 nan 0.000 0.533 -1 H N -0.074 118.977 119.070 -0.032 0.000 2.771 -1 H HA 0.408 5.026 4.556 0.104 0.000 0.367 -1 H C -0.299 174.849 175.328 -0.301 0.000 1.172 -1 H CA -0.547 55.437 56.048 -0.106 0.000 1.186 -1 H CB 1.887 31.649 29.762 -0.000 0.000 1.790 -1 H HN 0.552 nan 8.280 nan 0.000 0.556 0 H N 0.809 119.979 119.070 0.167 0.000 2.569 0 H HA 0.413 5.027 4.556 0.096 0.000 0.357 0 H C -0.117 175.216 175.328 0.007 0.000 1.153 0 H CA -0.512 55.577 56.048 0.068 0.000 1.193 0 H CB 2.263 32.038 29.762 0.022 0.000 1.602 0 H HN 0.371 nan 8.280 nan 0.000 0.523 1 M N 1.261 120.902 119.600 0.069 0.000 2.664 1 M HA 0.297 4.841 4.480 0.107 0.000 0.314 1 M C -0.386 175.881 176.300 -0.056 0.000 1.200 1 M CA -1.217 54.071 55.300 -0.020 0.000 0.916 1 M CB 2.627 35.201 32.600 -0.043 0.000 1.717 1 M HN 0.143 nan 8.290 nan 0.000 0.470 2 V N 1.617 121.487 119.914 -0.074 0.000 2.339 2 V HA 0.172 4.356 4.120 0.107 0.000 0.261 2 V C 0.076 176.102 176.094 -0.114 0.000 1.058 2 V CA -0.354 61.908 62.300 -0.064 0.000 0.897 2 V CB 0.368 32.173 31.823 -0.030 0.000 1.052 2 V HN 0.819 nan 8.190 nan 0.000 0.480 3 T N 5.034 119.453 114.554 -0.224 0.000 2.851 3 T HA 0.166 4.580 4.350 0.107 0.000 0.298 3 T C 0.104 174.743 174.700 -0.102 0.000 0.977 3 T CA 0.093 62.083 62.100 -0.183 0.000 1.126 3 T CB 0.767 69.463 68.868 -0.287 0.000 0.916 3 T HN 0.763 nan 8.240 nan 0.000 0.529 4 Q N 3.152 122.935 119.800 -0.029 0.000 2.295 4 Q HA 0.244 4.649 4.340 0.107 0.000 0.259 4 Q C -0.838 175.192 176.000 0.049 0.000 0.976 4 Q CA -0.577 55.243 55.803 0.029 0.000 0.923 4 Q CB 0.215 29.005 28.738 0.087 0.000 1.185 4 Q HN 0.458 nan 8.270 nan 0.000 0.410 5 F N 3.259 123.302 119.950 0.156 0.000 2.572 5 F HA 0.012 4.589 4.527 0.082 0.000 0.370 5 F C 1.315 177.139 175.800 0.040 0.000 1.103 5 F CA 0.385 58.433 58.000 0.080 0.000 1.286 5 F CB 0.653 39.669 39.000 0.027 0.000 1.105 5 F HN 0.633 nan 8.300 nan 0.000 0.583 6 K N 0.301 120.857 120.400 0.260 0.000 2.214 6 K HA 0.065 4.450 4.320 0.107 0.000 0.201 6 K C 0.367 177.021 176.600 0.090 0.000 1.049 6 K CA 0.903 57.272 56.287 0.136 0.000 0.978 6 K CB 0.380 32.949 32.500 0.114 0.000 0.842 6 K HN 0.798 nan 8.250 nan 0.000 0.474 7 T N -4.261 110.345 114.554 0.087 0.000 2.883 7 T HA 0.542 4.956 4.350 0.107 0.000 0.296 7 T C 0.810 175.488 174.700 -0.038 0.000 1.117 7 T CA -0.427 61.684 62.100 0.018 0.000 1.006 7 T CB 1.638 70.517 68.868 0.018 0.000 1.191 7 T HN -0.015 nan 8.240 nan 0.000 0.508 8 A N 1.172 123.952 122.820 -0.066 0.000 1.933 8 A HA 0.029 4.414 4.320 0.107 0.000 0.218 8 A C 2.416 179.966 177.584 -0.056 0.000 1.175 8 A CA 2.185 54.165 52.037 -0.095 0.000 0.628 8 A CB -1.446 17.504 19.000 -0.082 0.000 0.814 8 A HN 0.850 nan 8.150 nan 0.000 0.444 9 S N -0.153 115.523 115.700 -0.041 0.000 2.383 9 S HA -0.151 4.383 4.470 0.107 0.000 0.227 9 S C 1.776 176.338 174.600 -0.064 0.000 1.026 9 S CA 1.459 59.636 58.200 -0.040 0.000 0.981 9 S CB -0.300 62.887 63.200 -0.021 0.000 0.818 9 S HN 0.738 nan 8.310 nan 0.000 0.472 10 E N 0.558 120.731 120.200 -0.045 0.000 2.077 10 E HA -0.150 4.265 4.350 0.107 0.000 0.193 10 E C 1.742 178.189 176.600 -0.256 0.000 0.989 10 E CA 1.099 57.484 56.400 -0.025 0.000 0.800 10 E CB -0.282 29.508 29.700 0.149 0.000 0.746 10 E HN 0.530 nan 8.360 nan 0.000 0.452 11 F N 2.615 122.104 119.950 -0.768 0.000 2.043 11 F HA -0.273 4.329 4.527 0.125 0.000 0.297 11 F C 1.831 177.216 175.800 -0.693 0.000 1.121 11 F CA 1.867 59.076 58.000 -1.317 0.000 1.199 11 F CB -0.149 38.185 39.000 -1.110 0.000 0.968 11 F HN -0.105 nan 8.300 nan 0.000 0.478 12 D N -0.143 120.066 120.400 -0.318 0.000 2.133 12 D HA -0.164 4.541 4.640 0.107 0.000 0.195 12 D C 2.430 178.535 176.300 -0.324 0.000 0.997 12 D CA 1.790 55.612 54.000 -0.297 0.000 0.840 12 D CB -0.354 40.388 40.800 -0.096 0.000 0.947 12 D HN 0.331 nan 8.370 nan 0.000 0.452 13 S N 0.480 116.037 115.700 -0.239 0.000 2.371 13 S HA -0.027 4.508 4.470 0.107 0.000 0.224 13 S C 2.141 176.631 174.600 -0.183 0.000 1.029 13 S CA 0.850 58.954 58.200 -0.160 0.000 0.978 13 S CB -0.090 63.063 63.200 -0.077 0.000 0.833 13 S HN 0.348 nan 8.310 nan 0.000 0.466 14 A N 2.393 125.065 122.820 -0.246 0.000 1.902 14 A HA -0.055 4.329 4.320 0.107 0.000 0.217 14 A C 2.153 179.583 177.584 -0.258 0.000 1.181 14 A CA 1.536 53.456 52.037 -0.195 0.000 0.623 14 A CB -0.879 17.966 19.000 -0.257 0.000 0.818 14 A HN 0.667 nan 8.150 nan 0.000 0.443 15 I N -3.278 116.979 120.570 -0.523 0.000 3.001 15 I HA 0.140 4.375 4.170 0.107 0.000 0.268 15 I C 2.010 177.962 176.117 -0.275 0.000 1.267 15 I CA 1.009 62.001 61.300 -0.513 0.000 1.472 15 I CB -0.234 37.086 38.000 -1.133 0.000 1.089 15 I HN 0.148 nan 8.210 nan 0.000 0.468 16 A N 0.709 123.396 122.820 -0.222 0.000 2.172 16 A HA -0.014 4.371 4.320 0.107 0.000 0.216 16 A C 1.285 178.834 177.584 -0.059 0.000 1.154 16 A CA 0.462 52.426 52.037 -0.122 0.000 0.701 16 A CB -0.540 18.397 19.000 -0.106 0.000 0.789 16 A HN 0.674 nan 8.150 nan 0.000 0.465 17 Q N -0.204 119.569 119.800 -0.045 0.000 2.368 17 Q HA 0.218 4.622 4.340 0.107 0.000 0.237 17 Q C -0.587 175.418 176.000 0.007 0.000 0.987 17 Q CA -0.327 55.472 55.803 -0.006 0.000 0.896 17 Q CB 0.497 29.247 28.738 0.020 0.000 1.241 17 Q HN 0.270 nan 8.270 nan 0.000 0.485 18 D N 1.829 122.237 120.400 0.013 0.000 2.845 18 D HA 0.072 4.777 4.640 0.107 0.000 0.235 18 D C -1.026 175.289 176.300 0.024 0.000 1.158 18 D CA -0.039 53.971 54.000 0.017 0.000 0.990 18 D CB -0.396 40.411 40.800 0.013 0.000 1.094 18 D HN 0.441 nan 8.370 nan 0.000 0.486 19 K N -0.279 120.139 120.400 0.030 0.000 2.642 19 K HA 0.284 4.668 4.320 0.107 0.000 0.290 19 K C -1.419 175.202 176.600 0.034 0.000 1.006 19 K CA -1.136 55.172 56.287 0.034 0.000 0.869 19 K CB 0.411 32.938 32.500 0.045 0.000 1.499 19 K HN -0.010 nan 8.250 nan 0.000 0.403 20 L N 1.615 122.850 121.223 0.019 0.000 2.455 20 L HA 0.314 4.718 4.340 0.107 0.000 0.272 20 L C -1.186 175.679 176.870 -0.007 0.000 1.174 20 L CA 0.319 55.153 54.840 -0.009 0.000 0.869 20 L CB 1.114 43.136 42.059 -0.062 0.000 1.130 20 L HN 0.474 nan 8.230 nan 0.000 0.474 21 V N 6.149 126.085 119.914 0.037 0.000 2.483 21 V HA 0.452 4.637 4.120 0.107 0.000 0.297 21 V C -0.475 175.675 176.094 0.092 0.000 1.027 21 V CA -0.694 61.668 62.300 0.104 0.000 0.855 21 V CB 1.886 33.817 31.823 0.179 0.000 0.995 21 V HN 0.537 nan 8.190 nan 0.000 0.424 22 V N 5.704 125.571 119.914 -0.078 0.000 2.398 22 V HA 0.551 4.735 4.120 0.107 0.000 0.286 22 V C -0.329 175.864 176.094 0.165 0.000 1.026 22 V CA -0.536 61.683 62.300 -0.135 0.000 0.868 22 V CB 1.954 33.336 31.823 -0.735 0.000 0.982 22 V HN 0.607 nan 8.190 nan 0.000 0.443 23 V N 3.439 123.558 119.914 0.342 0.000 2.443 23 V HA 0.374 4.559 4.120 0.107 0.000 0.293 23 V C -0.544 175.804 176.094 0.425 0.000 1.021 23 V CA -0.623 61.953 62.300 0.459 0.000 0.848 23 V CB 1.841 34.093 31.823 0.713 0.000 0.998 23 V HN 0.880 nan 8.190 nan 0.000 0.424 24 D N 4.203 124.789 120.400 0.309 0.000 2.365 24 D HA 0.304 5.008 4.640 0.107 0.000 0.237 24 D C -0.674 175.809 176.300 0.304 0.000 1.190 24 D CA -0.197 53.990 54.000 0.313 0.000 0.867 24 D CB 0.485 41.419 40.800 0.223 0.000 1.050 24 D HN 0.240 nan 8.370 nan 0.000 0.491 25 F N 4.592 124.687 119.950 0.242 0.000 2.424 25 F HA 0.275 4.868 4.527 0.110 0.000 0.356 25 F C 0.265 176.162 175.800 0.161 0.000 1.110 25 F CA -0.353 57.751 58.000 0.174 0.000 1.161 25 F CB 0.287 39.349 39.000 0.104 0.000 1.115 25 F HN 0.290 nan 8.300 nan 0.000 0.507 26 Y N 1.086 121.408 120.300 0.036 0.000 2.818 26 Y HA 0.935 5.547 4.550 0.104 0.000 0.322 26 Y C -1.407 174.330 175.900 -0.273 0.000 1.323 26 Y CA -1.875 56.166 58.100 -0.099 0.000 1.090 26 Y CB 1.244 39.650 38.460 -0.089 0.000 1.328 26 Y HN 0.589 nan 8.280 nan 0.000 0.482 27 A N 0.019 122.538 122.820 -0.501 0.000 2.572 27 A HA 0.492 4.877 4.320 0.107 0.000 0.295 27 A C 0.389 177.652 177.584 -0.535 0.000 1.072 27 A CA -0.292 51.190 52.037 -0.927 0.000 0.691 27 A CB 0.908 18.670 19.000 -2.063 0.000 1.291 27 A HN 1.191 nan 8.150 nan 0.000 0.404 28 T N -1.654 112.672 114.554 -0.381 0.000 2.962 28 T HA -0.109 4.306 4.350 0.107 0.000 0.270 28 T C 1.215 175.896 174.700 -0.032 0.000 1.088 28 T CA 1.654 63.706 62.100 -0.080 0.000 1.127 28 T CB -0.428 68.451 68.868 0.019 0.000 0.883 28 T HN 0.923 nan 8.240 nan 0.000 0.493 29 W N 0.489 121.830 121.300 0.068 0.000 3.180 29 W HA 0.435 5.162 4.660 0.111 0.000 0.254 29 W C 0.364 176.918 176.519 0.059 0.000 1.318 29 W CA -1.255 56.121 57.345 0.052 0.000 1.608 29 W CB -1.053 28.428 29.460 0.035 0.000 1.124 29 W HN 0.222 nan 8.180 nan 0.000 0.694 30 C N 3.589 122.900 119.300 0.018 0.000 2.281 30 C HA 0.572 5.096 4.460 0.107 0.000 0.336 30 C C 2.091 177.139 174.990 0.096 0.000 1.217 30 C CA 0.432 59.497 59.018 0.077 0.000 1.730 30 C CB -0.101 27.495 27.740 -0.241 0.000 2.338 30 C HN 0.479 nan 8.230 nan 0.000 0.521 31 G N 6.496 115.384 108.800 0.146 0.000 2.453 31 G HA2 -0.096 3.929 3.960 0.107 0.000 0.215 31 G HA3 -0.096 3.929 3.960 0.107 0.000 0.215 31 G C -0.682 174.259 174.900 0.067 0.000 1.201 31 G CA 1.055 46.212 45.100 0.095 0.000 0.784 31 G HN 0.630 nan 8.290 nan 0.000 0.545 32 P HA -0.001 nan 4.420 nan 0.000 0.218 32 P C 1.811 179.140 177.300 0.048 0.000 1.149 32 P CA 0.821 63.958 63.100 0.061 0.000 0.817 32 P CB -0.117 31.627 31.700 0.074 0.000 0.785 33 C N -0.098 119.232 119.300 0.050 0.000 2.413 33 C HA -0.134 4.391 4.460 0.107 0.000 0.276 33 C C 2.451 177.438 174.990 -0.006 0.000 1.248 33 C CA 0.889 59.930 59.018 0.038 0.000 1.742 33 C CB -1.389 26.383 27.740 0.054 0.000 2.017 33 C HN 0.300 nan 8.230 nan 0.000 0.481 34 K N 0.278 120.674 120.400 -0.007 0.000 2.097 34 K HA -0.085 4.299 4.320 0.107 0.000 0.206 34 K C 2.070 178.652 176.600 -0.029 0.000 1.049 34 K CA 1.285 57.554 56.287 -0.030 0.000 0.933 34 K CB -0.243 32.251 32.500 -0.010 0.000 0.717 34 K HN 0.546 nan 8.250 nan 0.000 0.442 35 M N 0.497 120.093 119.600 -0.007 0.000 2.229 35 M HA -0.116 4.428 4.480 0.107 0.000 0.264 35 M C 2.160 178.447 176.300 -0.021 0.000 1.063 35 M CA 1.463 56.758 55.300 -0.008 0.000 1.114 35 M CB -0.247 32.360 32.600 0.011 0.000 1.387 35 M HN 0.218 nan 8.290 nan 0.000 0.420 36 I N -3.522 117.039 120.570 -0.015 0.000 3.783 36 I HA 0.256 4.491 4.170 0.107 0.000 0.310 36 I C 2.243 178.320 176.117 -0.067 0.000 1.274 36 I CA 0.398 61.685 61.300 -0.023 0.000 1.294 36 I CB -0.460 37.556 38.000 0.028 0.000 1.051 36 I HN -0.015 nan 8.210 nan 0.000 0.435 37 A N 2.620 125.392 122.820 -0.081 0.000 1.903 37 A HA -0.123 4.262 4.320 0.107 0.000 0.219 37 A C 0.317 177.812 177.584 -0.148 0.000 1.191 37 A CA 2.313 54.276 52.037 -0.123 0.000 0.638 37 A CB -2.134 16.778 19.000 -0.148 0.000 0.823 37 A HN 0.413 nan 8.150 nan 0.000 0.451 38 P HA -0.174 nan 4.420 nan 0.000 0.215 38 P C 1.720 178.865 177.300 -0.258 0.000 1.153 38 P CA 1.272 64.272 63.100 -0.167 0.000 0.853 38 P CB -0.162 31.460 31.700 -0.129 0.000 0.788 39 M N -1.266 118.145 119.600 -0.316 0.000 2.117 39 M HA -0.114 4.431 4.480 0.107 0.000 0.262 39 M C 1.924 177.661 176.300 -0.939 0.000 1.065 39 M CA 1.581 56.490 55.300 -0.651 0.000 1.114 39 M CB -1.393 30.896 32.600 -0.519 0.000 1.361 39 M HN -0.075 nan 8.290 nan 0.000 0.408 40 I N 0.085 120.399 120.570 -0.427 0.000 2.361 40 I HA -0.223 4.011 4.170 0.107 0.000 0.251 40 I C 2.221 178.213 176.117 -0.208 0.000 1.133 40 I CA 1.173 62.378 61.300 -0.157 0.000 1.413 40 I CB -1.429 36.604 38.000 0.054 0.000 1.073 40 I HN 0.301 nan 8.210 nan 0.000 0.424 41 E N 0.870 120.927 120.200 -0.238 0.000 2.072 41 E HA -0.213 4.201 4.350 0.107 0.000 0.191 41 E C 2.123 178.592 176.600 -0.217 0.000 0.985 41 E CA 0.828 57.106 56.400 -0.204 0.000 0.801 41 E CB -0.155 29.445 29.700 -0.166 0.000 0.750 41 E HN 0.506 nan 8.360 nan 0.000 0.452 42 K N 0.381 120.627 120.400 -0.256 0.000 2.001 42 K HA -0.116 4.269 4.320 0.107 0.000 0.208 42 K C 2.077 178.639 176.600 -0.065 0.000 1.048 42 K CA 0.949 57.132 56.287 -0.173 0.000 0.932 42 K CB -0.186 32.180 32.500 -0.223 0.000 0.715 42 K HN -0.070 nan 8.250 nan 0.000 0.437 43 F N 1.974 121.879 119.950 -0.076 0.000 2.147 43 F HA -0.244 4.345 4.527 0.103 0.000 0.301 43 F C 2.778 178.319 175.800 -0.431 0.000 1.084 43 F CA 1.487 59.469 58.000 -0.031 0.000 1.268 43 F CB -1.509 37.581 39.000 0.149 0.000 1.009 43 F HN 0.221 nan 8.300 nan 0.000 0.486 44 S N -0.345 114.904 115.700 -0.753 0.000 2.382 44 S HA -0.194 4.340 4.470 0.107 0.000 0.228 44 S C 1.671 176.011 174.600 -0.434 0.000 1.027 44 S CA 1.461 58.908 58.200 -1.255 0.000 0.991 44 S CB -0.622 62.086 63.200 -0.821 0.000 0.823 44 S HN 0.576 nan 8.310 nan 0.000 0.469 45 E N 0.603 120.693 120.200 -0.182 0.000 2.442 45 E HA 0.068 4.483 4.350 0.107 0.000 0.195 45 E C 2.173 178.732 176.600 -0.068 0.000 1.030 45 E CA 0.240 56.623 56.400 -0.028 0.000 0.869 45 E CB -0.018 29.733 29.700 0.085 0.000 0.857 45 E HN 0.678 nan 8.360 nan 0.000 0.505 46 Q N -0.421 119.346 119.800 -0.056 0.000 2.269 46 Q HA -0.030 4.374 4.340 0.107 0.000 0.201 46 Q C -0.069 175.711 176.000 -0.366 0.000 0.946 46 Q CA 0.753 56.462 55.803 -0.158 0.000 0.877 46 Q CB 0.379 29.066 28.738 -0.084 0.000 0.963 46 Q HN 0.280 nan 8.270 nan 0.000 0.472 47 Y N 0.267 120.564 120.300 -0.005 0.000 2.747 47 Y HA 0.218 4.830 4.550 0.103 0.000 0.362 47 Y C -1.750 174.149 175.900 -0.001 0.000 1.026 47 Y CA -2.167 55.968 58.100 0.059 0.000 1.135 47 Y CB 1.027 39.614 38.460 0.213 0.000 1.175 47 Y HN 0.078 nan 8.280 nan 0.000 0.643 48 P HA -0.205 nan 4.420 nan 0.000 0.226 48 P C 1.070 178.329 177.300 -0.068 0.000 1.153 48 P CA 1.190 64.086 63.100 -0.339 0.000 0.777 48 P CB 0.439 31.948 31.700 -0.319 0.000 0.794 49 Q N -0.107 119.726 119.800 0.055 0.000 2.472 49 Q HA 0.101 4.505 4.340 0.107 0.000 0.208 49 Q C 0.568 176.631 176.000 0.105 0.000 0.958 49 Q CA 0.407 56.258 55.803 0.080 0.000 0.932 49 Q CB -0.384 28.404 28.738 0.084 0.000 1.007 49 Q HN 0.079 nan 8.270 nan 0.000 0.508 50 A N 1.214 124.136 122.820 0.170 0.000 2.325 50 A HA 0.497 4.882 4.320 0.107 0.000 0.333 50 A C -1.072 176.616 177.584 0.173 0.000 1.155 50 A CA -0.700 51.410 52.037 0.122 0.000 0.814 50 A CB 0.875 19.906 19.000 0.052 0.000 1.206 50 A HN 0.104 nan 8.150 nan 0.000 0.482 51 D N 0.710 121.157 120.400 0.078 0.000 2.198 51 D HA 0.556 5.261 4.640 0.107 0.000 0.245 51 D C -1.158 175.138 176.300 -0.007 0.000 1.079 51 D CA 0.541 54.598 54.000 0.094 0.000 0.854 51 D CB 0.833 41.723 40.800 0.150 0.000 1.148 51 D HN 0.254 nan 8.370 nan 0.000 0.456 52 F N 1.839 121.686 119.950 -0.171 0.000 2.469 52 F HA 0.450 5.035 4.527 0.098 0.000 0.332 52 F C -0.211 175.352 175.800 -0.396 0.000 1.103 52 F CA -0.589 57.342 58.000 -0.115 0.000 0.979 52 F CB 1.015 39.990 39.000 -0.041 0.000 1.137 52 F HN 0.217 nan 8.300 nan 0.000 0.463 53 Y N 0.817 121.150 120.300 0.055 0.000 2.638 53 Y HA 0.582 5.151 4.550 0.032 0.000 0.339 53 Y C -0.699 175.172 175.900 -0.050 0.000 1.084 53 Y CA -1.379 56.612 58.100 -0.182 0.000 1.068 53 Y CB 2.343 40.443 38.460 -0.600 0.000 1.294 53 Y HN 0.439 nan 8.280 nan 0.000 0.480 54 K N 1.167 121.616 120.400 0.083 0.000 2.443 54 K HA 0.856 5.241 4.320 0.107 0.000 0.251 54 K C -2.126 174.594 176.600 0.200 0.000 0.972 54 K CA -0.996 55.394 56.287 0.171 0.000 0.833 54 K CB 3.113 35.685 32.500 0.120 0.000 1.317 54 K HN 0.664 nan 8.250 nan 0.000 0.441 55 L N 1.492 122.806 121.223 0.152 0.000 2.476 55 L HA 0.345 4.750 4.340 0.107 0.000 0.269 55 L C -1.647 174.978 176.870 -0.408 0.000 0.965 55 L CA -0.622 54.159 54.840 -0.099 0.000 0.845 55 L CB 2.031 43.837 42.059 -0.422 0.000 1.259 55 L HN 0.812 nan 8.230 nan 0.000 0.403 56 D N 3.642 123.748 120.400 -0.488 0.000 2.339 56 D HA 0.113 4.817 4.640 0.107 0.000 0.241 56 D C 1.155 177.225 176.300 -0.383 0.000 1.183 56 D CA -0.193 53.334 54.000 -0.789 0.000 0.859 56 D CB 1.842 42.323 40.800 -0.530 0.000 1.067 56 D HN 0.454 nan 8.370 nan 0.000 0.484 57 V N 1.533 121.244 119.914 -0.339 0.000 2.913 57 V HA -0.110 4.075 4.120 0.107 0.000 0.260 57 V C 1.239 177.319 176.094 -0.023 0.000 1.098 57 V CA 1.161 63.407 62.300 -0.090 0.000 1.121 57 V CB -0.218 31.623 31.823 0.031 0.000 0.714 57 V HN 0.266 nan 8.190 nan 0.000 0.487 58 D N 0.710 121.075 120.400 -0.059 0.000 2.269 58 D HA -0.050 4.655 4.640 0.107 0.000 0.208 58 D C 2.209 178.511 176.300 0.002 0.000 0.963 58 D CA 1.416 55.440 54.000 0.040 0.000 0.864 58 D CB 0.121 40.961 40.800 0.067 0.000 0.936 58 D HN 0.706 nan 8.370 nan 0.000 0.505 59 E N -0.644 119.526 120.200 -0.049 0.000 2.201 59 E HA 0.164 4.578 4.350 0.107 0.000 0.193 59 E C 0.740 177.322 176.600 -0.030 0.000 0.957 59 E CA 0.243 56.624 56.400 -0.031 0.000 0.858 59 E CB 0.693 30.372 29.700 -0.034 0.000 0.816 59 E HN 0.140 nan 8.360 nan 0.000 0.475 60 L N 0.822 122.014 121.223 -0.052 0.000 3.096 60 L HA 0.337 4.741 4.340 0.107 0.000 0.272 60 L C 1.323 178.171 176.870 -0.037 0.000 1.311 60 L CA -0.451 54.355 54.840 -0.057 0.000 0.943 60 L CB 1.054 43.056 42.059 -0.095 0.000 1.348 60 L HN 0.138 nan 8.230 nan 0.000 0.562 61 G N 0.365 109.161 108.800 -0.007 0.000 2.450 61 G HA2 -0.278 3.746 3.960 0.107 0.000 0.220 61 G HA3 -0.278 3.746 3.960 0.107 0.000 0.220 61 G C 1.240 176.142 174.900 0.003 0.000 1.130 61 G CA 1.107 46.220 45.100 0.022 0.000 0.760 61 G HN 0.623 nan 8.290 nan 0.000 0.557 62 D N 1.106 121.494 120.400 -0.020 0.000 2.092 62 D HA -0.151 4.554 4.640 0.107 0.000 0.193 62 D C 2.506 178.764 176.300 -0.069 0.000 0.994 62 D CA 1.435 55.412 54.000 -0.038 0.000 0.828 62 D CB -1.008 39.767 40.800 -0.042 0.000 0.963 62 D HN 0.243 nan 8.370 nan 0.000 0.450 63 V N 1.803 121.646 119.914 -0.118 0.000 2.332 63 V HA -0.245 3.940 4.120 0.107 0.000 0.248 63 V C 2.989 179.022 176.094 -0.102 0.000 1.055 63 V CA 2.069 64.232 62.300 -0.229 0.000 1.038 63 V CB -1.087 30.473 31.823 -0.438 0.000 0.651 63 V HN 0.423 nan 8.190 nan 0.000 0.450 64 A N -0.844 122.001 122.820 0.041 0.000 1.908 64 A HA -0.292 4.093 4.320 0.107 0.000 0.218 64 A C 2.274 179.831 177.584 -0.045 0.000 1.181 64 A CA 2.031 54.109 52.037 0.069 0.000 0.627 64 A CB -0.567 18.514 19.000 0.135 0.000 0.818 64 A HN 0.517 nan 8.150 nan 0.000 0.445 65 Q N 0.120 119.905 119.800 -0.026 0.000 2.050 65 Q HA -0.175 4.229 4.340 0.107 0.000 0.202 65 Q C 1.895 177.870 176.000 -0.041 0.000 0.980 65 Q CA 1.839 57.624 55.803 -0.030 0.000 0.840 65 Q CB -0.247 28.481 28.738 -0.018 0.000 0.898 65 Q HN 0.687 nan 8.270 nan 0.000 0.424 66 K N 0.167 120.539 120.400 -0.048 0.000 2.147 66 K HA -0.055 4.330 4.320 0.107 0.000 0.205 66 K C 1.436 178.023 176.600 -0.022 0.000 1.049 66 K CA 0.882 57.149 56.287 -0.034 0.000 0.936 66 K CB -0.013 32.465 32.500 -0.038 0.000 0.722 66 K HN 0.270 nan 8.250 nan 0.000 0.446 67 N N 1.301 119.969 118.700 -0.052 0.000 2.322 67 N HA -0.024 4.780 4.740 0.107 0.000 0.194 67 N C -0.771 174.674 175.510 -0.107 0.000 1.126 67 N CA 0.240 53.265 53.050 -0.043 0.000 0.845 67 N CB 0.561 39.015 38.487 -0.054 0.000 0.976 67 N HN 0.158 nan 8.380 nan 0.000 0.475 68 E N -0.019 120.126 120.200 -0.091 0.000 2.297 68 E HA -0.154 4.261 4.350 0.107 0.000 0.228 68 E C -0.874 175.648 176.600 -0.130 0.000 1.213 68 E CA 0.080 56.429 56.400 -0.084 0.000 0.712 68 E CB -1.366 28.302 29.700 -0.055 0.000 1.202 68 E HN 0.036 nan 8.360 nan 0.000 0.376 69 V N 1.248 121.047 119.914 -0.191 0.000 2.461 69 V HA 0.216 4.400 4.120 0.107 0.000 0.275 69 V C 1.206 177.253 176.094 -0.078 0.000 1.047 69 V CA 0.834 63.004 62.300 -0.215 0.000 0.955 69 V CB 1.527 33.094 31.823 -0.427 0.000 0.988 69 V HN 0.483 nan 8.190 nan 0.000 0.471 70 S N 3.909 119.586 115.700 -0.038 0.000 3.313 70 S HA 0.408 4.942 4.470 0.107 0.000 0.247 70 S C 0.952 175.584 174.600 0.054 0.000 1.058 70 S CA 0.454 58.663 58.200 0.016 0.000 0.794 70 S CB 0.088 63.291 63.200 0.005 0.000 0.842 70 S HN 0.923 nan 8.310 nan 0.000 0.526 71 A N 2.800 125.643 122.820 0.039 0.000 2.366 71 A HA 0.685 5.069 4.320 0.107 0.000 0.249 71 A C -0.088 177.548 177.584 0.088 0.000 1.084 71 A CA 0.029 52.105 52.037 0.066 0.000 0.794 71 A CB -0.052 18.975 19.000 0.045 0.000 1.034 71 A HN 0.504 nan 8.150 nan 0.000 0.491 72 M N 2.302 121.973 119.600 0.118 0.000 2.326 72 M HA 0.364 4.908 4.480 0.107 0.000 0.292 72 M C -2.685 173.683 176.300 0.113 0.000 1.081 72 M CA -1.879 53.496 55.300 0.126 0.000 0.919 72 M CB 1.742 34.434 32.600 0.154 0.000 1.634 72 M HN 0.506 nan 8.290 nan 0.000 0.451 73 P HA 0.362 nan 4.420 nan 0.000 0.274 73 P C -0.748 176.631 177.300 0.131 0.000 1.246 73 P CA -0.109 63.072 63.100 0.135 0.000 0.795 73 P CB 0.813 32.596 31.700 0.139 0.000 1.006 74 T N 1.767 116.424 114.554 0.172 0.000 2.848 74 T HA 0.372 4.786 4.350 0.107 0.000 0.285 74 T C -0.544 174.292 174.700 0.227 0.000 0.995 74 T CA -0.454 61.719 62.100 0.121 0.000 0.970 74 T CB 0.569 69.432 68.868 -0.009 0.000 0.976 74 T HN 0.171 nan 8.240 nan 0.000 0.441 75 L N 4.446 125.769 121.223 0.167 0.000 2.276 75 L HA 0.510 4.914 4.340 0.107 0.000 0.286 75 L C -0.462 176.484 176.870 0.126 0.000 1.024 75 L CA -0.399 54.566 54.840 0.208 0.000 0.826 75 L CB 1.004 43.158 42.059 0.158 0.000 1.211 75 L HN 0.534 nan 8.230 nan 0.000 0.422 76 L N 4.870 126.226 121.223 0.222 0.000 2.295 76 L HA 0.466 4.870 4.340 0.107 0.000 0.285 76 L C -0.675 176.147 176.870 -0.080 0.000 1.035 76 L CA -0.812 54.034 54.840 0.010 0.000 0.806 76 L CB 1.915 44.051 42.059 0.129 0.000 1.214 76 L HN 0.336 nan 8.230 nan 0.000 0.426 77 L N 3.917 124.936 121.223 -0.341 0.000 2.346 77 L HA 0.582 4.987 4.340 0.107 0.000 0.276 77 L C -0.676 175.896 176.870 -0.496 0.000 1.006 77 L CA 0.107 54.791 54.840 -0.261 0.000 0.817 77 L CB 1.595 43.545 42.059 -0.180 0.000 1.272 77 L HN 0.221 nan 8.230 nan 0.000 0.421 78 F N 1.487 121.429 119.950 -0.014 0.000 2.588 78 F HA 0.716 5.311 4.527 0.112 0.000 0.314 78 F C -0.071 175.705 175.800 -0.040 0.000 1.069 78 F CA -0.870 57.114 58.000 -0.027 0.000 0.931 78 F CB 2.160 41.129 39.000 -0.052 0.000 1.260 78 F HN 0.244 nan 8.300 nan 0.000 0.465 79 K N 1.248 121.741 120.400 0.154 0.000 2.535 79 K HA 0.296 4.681 4.320 0.107 0.000 0.251 79 K C -0.731 175.908 176.600 0.066 0.000 0.942 79 K CA -0.579 55.755 56.287 0.079 0.000 0.798 79 K CB 1.143 33.663 32.500 0.033 0.000 1.267 79 K HN 0.696 nan 8.250 nan 0.000 0.434 80 N N 2.374 121.097 118.700 0.037 0.000 2.714 80 N HA -0.223 4.582 4.740 0.107 0.000 0.252 80 N C 0.389 175.909 175.510 0.017 0.000 1.014 80 N CA 1.673 54.734 53.050 0.018 0.000 0.735 80 N CB -0.916 37.581 38.487 0.016 0.000 0.924 80 N HN 1.104 nan 8.380 nan 0.000 0.540 81 G N -1.594 107.210 108.800 0.006 0.000 2.179 81 G HA2 -0.321 3.703 3.960 0.107 0.000 0.260 81 G HA3 -0.321 3.703 3.960 0.107 0.000 0.260 81 G C -0.077 174.870 174.900 0.077 0.000 0.977 81 G CA 0.807 45.894 45.100 -0.021 0.000 0.641 81 G HN 0.371 nan 8.290 nan 0.000 0.533 82 K N 0.609 121.104 120.400 0.158 0.000 2.378 82 K HA 0.405 4.789 4.320 0.107 0.000 0.252 82 K C -0.064 176.678 176.600 0.238 0.000 0.931 82 K CA -0.794 55.604 56.287 0.185 0.000 0.794 82 K CB 1.991 34.540 32.500 0.082 0.000 1.181 82 K HN 0.430 nan 8.250 nan 0.000 0.425 83 E N 1.926 122.231 120.200 0.175 0.000 2.376 83 E HA 0.026 4.441 4.350 0.107 0.000 0.266 83 E C 0.530 177.036 176.600 -0.155 0.000 1.009 83 E CA -0.028 56.247 56.400 -0.209 0.000 0.902 83 E CB 0.619 30.184 29.700 -0.226 0.000 0.972 83 E HN 0.394 nan 8.360 nan 0.000 0.439 84 V N 1.083 120.865 119.914 -0.220 0.000 3.612 84 V HA 0.578 4.763 4.120 0.107 0.000 0.268 84 V C 0.262 176.269 176.094 -0.144 0.000 1.365 84 V CA 0.401 62.623 62.300 -0.131 0.000 1.044 84 V CB 0.265 32.037 31.823 -0.087 0.000 0.820 84 V HN 0.564 nan 8.190 nan 0.000 0.444 85 A N 0.400 123.099 122.820 -0.201 0.000 2.572 85 A HA 0.812 5.197 4.320 0.107 0.000 0.295 85 A C -0.872 176.607 177.584 -0.176 0.000 1.072 85 A CA -0.613 51.332 52.037 -0.153 0.000 0.691 85 A CB 1.997 20.923 19.000 -0.123 0.000 1.291 85 A HN 0.259 nan 8.150 nan 0.000 0.404 86 K N 1.908 122.236 120.400 -0.120 0.000 2.675 86 K HA 0.533 4.918 4.320 0.107 0.000 0.224 86 K C -1.695 174.872 176.600 -0.056 0.000 1.003 86 K CA -0.279 55.947 56.287 -0.102 0.000 1.034 86 K CB 1.212 33.647 32.500 -0.109 0.000 1.218 86 K HN 0.463 nan 8.250 nan 0.000 0.507 87 V N 5.007 124.904 119.914 -0.028 0.000 2.385 87 V HA 0.222 4.406 4.120 0.107 0.000 0.269 87 V C 0.101 176.207 176.094 0.021 0.000 1.043 87 V CA -0.775 61.525 62.300 -0.000 0.000 0.906 87 V CB 0.974 32.806 31.823 0.015 0.000 0.995 87 V HN 0.507 nan 8.190 nan 0.000 0.467 88 V N 2.991 122.915 119.914 0.016 0.000 2.427 88 V HA 1.082 5.266 4.120 0.107 0.000 0.286 88 V C 0.445 176.564 176.094 0.043 0.000 1.034 88 V CA 0.322 62.638 62.300 0.027 0.000 0.893 88 V CB 0.522 32.353 31.823 0.013 0.000 0.982 88 V HN 1.516 nan 8.190 nan 0.000 0.452 89 G N 3.108 111.944 108.800 0.059 0.000 2.549 89 G HA2 0.373 4.397 3.960 0.107 0.000 0.404 89 G HA3 0.373 4.397 3.960 0.107 0.000 0.404 89 G C 0.067 175.010 174.900 0.072 0.000 1.292 89 G CA -0.210 44.928 45.100 0.063 0.000 0.935 89 G HN 2.177 nan 8.290 nan 0.000 0.512 90 A N 0.185 123.045 122.820 0.067 0.000 3.181 90 A HA 0.586 4.971 4.320 0.107 0.000 0.293 90 A C 0.425 178.050 177.584 0.067 0.000 1.346 90 A CA 0.278 52.356 52.037 0.069 0.000 1.018 90 A CB -0.381 18.655 19.000 0.059 0.000 1.093 90 A HN 0.927 nan 8.150 nan 0.000 0.629 91 N N 0.924 119.667 118.700 0.072 0.000 2.469 91 N HA 0.347 5.152 4.740 0.107 0.000 0.253 91 N C -2.218 173.355 175.510 0.105 0.000 0.970 91 N CA -2.107 50.988 53.050 0.074 0.000 0.940 91 N CB 1.847 40.368 38.487 0.057 0.000 1.128 91 N HN -0.028 nan 8.380 nan 0.000 0.503 92 P HA -0.051 nan 4.420 nan 0.000 0.218 92 P C 0.801 178.229 177.300 0.214 0.000 1.149 92 P CA 0.949 64.182 63.100 0.222 0.000 0.817 92 P CB 0.322 32.138 31.700 0.192 0.000 0.785 93 A N 0.171 123.068 122.820 0.127 0.000 1.902 93 A HA -0.081 4.303 4.320 0.107 0.000 0.217 93 A C 2.330 179.937 177.584 0.038 0.000 1.181 93 A CA 2.018 54.102 52.037 0.079 0.000 0.623 93 A CB -1.536 17.498 19.000 0.057 0.000 0.818 93 A HN 0.203 nan 8.150 nan 0.000 0.443 94 A N -0.196 122.648 122.820 0.041 0.000 1.930 94 A HA -0.015 4.370 4.320 0.107 0.000 0.217 94 A C 2.097 179.680 177.584 -0.002 0.000 1.175 94 A CA 1.408 53.454 52.037 0.015 0.000 0.627 94 A CB -0.553 18.461 19.000 0.022 0.000 0.815 94 A HN 0.494 nan 8.150 nan 0.000 0.443 95 I N -0.539 120.054 120.570 0.039 0.000 2.202 95 I HA -0.245 3.990 4.170 0.107 0.000 0.242 95 I C 2.513 178.540 176.117 -0.149 0.000 1.091 95 I CA 1.753 63.070 61.300 0.030 0.000 1.368 95 I CB -0.246 37.879 38.000 0.208 0.000 1.058 95 I HN 0.356 nan 8.210 nan 0.000 0.410 96 K N 0.978 121.234 120.400 -0.241 0.000 2.032 96 K HA -0.261 4.124 4.320 0.107 0.000 0.209 96 K C 2.166 178.609 176.600 -0.262 0.000 1.048 96 K CA 1.713 57.720 56.287 -0.466 0.000 0.927 96 K CB -0.078 32.229 32.500 -0.322 0.000 0.712 96 K HN 0.349 nan 8.250 nan 0.000 0.441 97 Q N -0.338 119.382 119.800 -0.135 0.000 2.096 97 Q HA -0.174 4.230 4.340 0.107 0.000 0.204 97 Q C 2.133 178.061 176.000 -0.120 0.000 0.982 97 Q CA 1.671 57.417 55.803 -0.094 0.000 0.850 97 Q CB -0.181 28.527 28.738 -0.051 0.000 0.901 97 Q HN 0.451 nan 8.270 nan 0.000 0.422 98 A N 0.708 123.451 122.820 -0.128 0.000 1.898 98 A HA -0.155 4.230 4.320 0.107 0.000 0.216 98 A C 2.021 179.489 177.584 -0.193 0.000 1.181 98 A CA 1.068 53.027 52.037 -0.131 0.000 0.620 98 A CB -0.550 18.388 19.000 -0.103 0.000 0.819 98 A HN 0.290 nan 8.150 nan 0.000 0.442 99 I N -0.218 120.177 120.570 -0.290 0.000 2.142 99 I HA -0.265 3.970 4.170 0.107 0.000 0.240 99 I C 2.994 178.834 176.117 -0.462 0.000 1.078 99 I CA 1.064 62.101 61.300 -0.438 0.000 1.343 99 I CB -0.406 37.201 38.000 -0.654 0.000 1.046 99 I HN 0.342 nan 8.210 nan 0.000 0.405 100 A N 0.835 123.413 122.820 -0.403 0.000 1.940 100 A HA -0.226 4.159 4.320 0.107 0.000 0.219 100 A C 2.519 180.051 177.584 -0.087 0.000 1.176 100 A CA 2.028 53.968 52.037 -0.162 0.000 0.631 100 A CB -0.868 18.115 19.000 -0.029 0.000 0.814 100 A HN 0.464 nan 8.150 nan 0.000 0.446 101 A N -0.382 122.376 122.820 -0.104 0.000 1.972 101 A HA -0.165 4.219 4.320 0.107 0.000 0.219 101 A C 1.741 179.286 177.584 -0.065 0.000 1.169 101 A CA 1.850 53.846 52.037 -0.068 0.000 0.635 101 A CB -0.498 18.461 19.000 -0.067 0.000 0.810 101 A HN 0.676 nan 8.150 nan 0.000 0.446 102 N N -1.398 117.243 118.700 -0.097 0.000 2.197 102 N HA 0.398 5.203 4.740 0.107 0.000 0.201 102 N C 0.561 176.032 175.510 -0.065 0.000 1.148 102 N CA 0.368 53.370 53.050 -0.080 0.000 0.883 102 N CB 0.372 38.799 38.487 -0.101 0.000 1.012 102 N HN 0.467 nan 8.380 nan 0.000 0.507 103 A N 0.000 122.777 122.820 -0.071 0.000 2.254 103 A HA 0.000 4.384 4.320 0.107 0.000 0.244 103 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 103 A CB 0.000 19.020 19.000 0.033 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486