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 1krc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 I N 6.694 127.252 120.570 -0.020 0.000 2.439 2 I HA 0.396 4.566 4.170 -0.000 0.000 0.285 2 I C -2.154 173.949 176.117 -0.023 0.000 1.021 2 I CA -1.690 59.594 61.300 -0.026 0.000 1.091 2 I CB 2.534 40.512 38.000 -0.036 0.000 1.242 2 I HN 0.423 nan 8.210 nan 0.000 0.439 3 P HA 0.039 nan 4.420 nan 0.000 0.262 3 P C 0.819 178.107 177.300 -0.021 0.000 1.182 3 P CA 0.679 63.771 63.100 -0.014 0.000 0.761 3 P CB 0.492 32.184 31.700 -0.014 0.000 0.795 4 G N 1.812 110.612 108.800 -0.001 0.000 2.203 4 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.263 4 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.263 4 G C 0.157 175.047 174.900 -0.016 0.000 1.012 4 G CA 0.363 45.468 45.100 0.008 0.000 0.749 4 G HN 0.724 nan 8.290 nan 0.000 0.512 5 E N -0.247 119.946 120.200 -0.012 0.000 2.398 5 E HA 0.431 4.781 4.350 -0.000 0.000 0.263 5 E C -0.247 176.441 176.600 0.147 0.000 1.046 5 E CA -0.660 55.725 56.400 -0.026 0.000 0.908 5 E CB 0.762 30.452 29.700 -0.015 0.000 0.963 5 E HN 0.240 nan 8.360 nan 0.000 0.431 6 Y N 0.462 120.786 120.300 0.039 0.000 2.354 6 Y HA 0.240 4.789 4.550 -0.000 0.000 0.322 6 Y C -0.028 175.943 175.900 0.120 0.000 1.253 6 Y CA -0.909 57.231 58.100 0.066 0.000 1.272 6 Y CB 1.032 39.523 38.460 0.052 0.000 1.255 6 Y HN 0.691 nan 8.280 nan 0.000 0.500 7 H N 0.711 119.883 119.070 0.169 0.000 2.488 7 H HA 0.464 5.020 4.556 -0.000 0.000 0.237 7 H C -1.679 173.678 175.328 0.049 0.000 1.395 7 H CA -0.456 55.644 56.048 0.087 0.000 1.491 7 H CB 0.329 30.125 29.762 0.056 0.000 1.567 7 H HN 0.383 nan 8.280 nan 0.000 0.508 8 V N 4.947 124.967 119.914 0.177 0.000 2.508 8 V HA -0.007 4.113 4.120 -0.000 0.000 0.281 8 V C 0.444 176.544 176.094 0.010 0.000 1.041 8 V CA -0.229 62.098 62.300 0.045 0.000 1.016 8 V CB 0.520 32.387 31.823 0.073 0.000 0.984 8 V HN 0.637 nan 8.190 nan 0.000 0.478 9 K N 7.213 127.572 120.400 -0.069 0.000 2.350 9 K HA 0.412 4.732 4.320 -0.000 0.000 0.279 9 K C -2.157 174.433 176.600 -0.016 0.000 1.027 9 K CA -1.123 55.123 56.287 -0.069 0.000 0.969 9 K CB 0.340 32.782 32.500 -0.097 0.000 0.954 9 K HN 0.502 nan 8.250 nan 0.000 0.474 10 P HA 0.245 nan 4.420 nan 0.000 0.270 10 P C 0.151 177.452 177.300 0.002 0.000 1.223 10 P CA 0.036 63.143 63.100 0.012 0.000 0.785 10 P CB 0.944 32.657 31.700 0.021 0.000 0.923 11 G N 0.382 109.185 108.800 0.005 0.000 2.278 11 G HA2 0.121 4.081 3.960 -0.000 0.000 0.265 11 G HA3 0.121 4.081 3.960 -0.000 0.000 0.265 11 G C -1.923 172.978 174.900 0.002 0.000 1.329 11 G CA -0.679 44.422 45.100 0.001 0.000 1.017 11 G HN 0.634 nan 8.290 nan 0.000 0.472 12 Q N -0.989 118.811 119.800 -0.000 0.000 2.501 12 Q HA 0.630 4.970 4.340 -0.000 0.000 0.288 12 Q C -1.105 174.894 176.000 -0.001 0.000 1.051 12 Q CA -1.016 54.788 55.803 0.001 0.000 0.788 12 Q CB 2.684 31.423 28.738 0.001 0.000 1.469 12 Q HN 0.513 nan 8.270 nan 0.000 0.416 13 I N 1.136 121.706 120.570 0.001 0.000 2.404 13 I HA 0.504 4.674 4.170 -0.000 0.000 0.293 13 I C -0.338 175.781 176.117 0.004 0.000 0.992 13 I CA -0.600 60.701 61.300 0.001 0.000 1.149 13 I CB 1.457 39.459 38.000 0.003 0.000 1.315 13 I HN 0.640 nan 8.210 nan 0.000 0.446 14 A N 7.822 130.644 122.820 0.003 0.000 2.289 14 A HA 0.716 5.036 4.320 -0.000 0.000 0.298 14 A C -0.350 177.239 177.584 0.008 0.000 1.208 14 A CA -0.421 51.618 52.037 0.004 0.000 0.845 14 A CB 0.465 19.466 19.000 0.002 0.000 1.125 14 A HN 0.695 nan 8.150 nan 0.000 0.517 15 L N 1.818 123.047 121.223 0.009 0.000 2.334 15 L HA 0.369 4.709 4.340 -0.000 0.000 0.275 15 L C 0.249 177.127 176.870 0.013 0.000 1.036 15 L CA -0.744 54.105 54.840 0.015 0.000 0.807 15 L CB 0.920 42.991 42.059 0.020 0.000 1.231 15 L HN 0.955 nan 8.230 nan 0.000 0.438 16 N N -0.223 118.489 118.700 0.020 0.000 2.705 16 N HA -0.184 4.556 4.740 -0.000 0.000 0.255 16 N C -0.248 175.269 175.510 0.011 0.000 1.008 16 N CA 0.649 53.709 53.050 0.017 0.000 0.742 16 N CB -1.143 37.349 38.487 0.009 0.000 0.906 16 N HN 0.857 nan 8.380 nan 0.000 0.541 17 T N -2.720 111.840 114.554 0.010 0.000 2.919 17 T HA 0.443 4.793 4.350 -0.000 0.000 0.302 17 T C 1.472 176.176 174.700 0.007 0.000 1.031 17 T CA 0.025 62.129 62.100 0.007 0.000 1.127 17 T CB 1.687 70.559 68.868 0.006 0.000 0.952 17 T HN 0.854 nan 8.240 nan 0.000 0.540 18 G N 2.028 110.832 108.800 0.006 0.000 2.176 18 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.252 18 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.252 18 G C 0.008 174.912 174.900 0.006 0.000 1.024 18 G CA 0.100 45.204 45.100 0.006 0.000 0.755 18 G HN 0.970 nan 8.290 nan 0.000 0.507 19 R N -0.453 120.052 120.500 0.008 0.000 2.750 19 R HA 0.718 5.058 4.340 -0.000 0.000 0.281 19 R C 0.474 176.786 176.300 0.019 0.000 0.972 19 R CA -0.273 55.830 56.100 0.005 0.000 0.912 19 R CB 1.607 31.906 30.300 -0.002 0.000 1.187 19 R HN 0.596 nan 8.270 nan 0.000 0.464 20 A N 1.417 124.251 122.820 0.023 0.000 2.511 20 A HA 0.306 4.626 4.320 -0.000 0.000 0.242 20 A C 0.178 177.864 177.584 0.170 0.000 1.069 20 A CA 0.318 52.403 52.037 0.080 0.000 0.763 20 A CB 0.006 19.057 19.000 0.085 0.000 1.001 20 A HN 0.743 nan 8.150 nan 0.000 0.498 21 T N -1.316 113.334 114.554 0.160 0.000 2.883 21 T HA 0.701 5.051 4.350 -0.000 0.000 0.296 21 T C -0.382 174.322 174.700 0.007 0.000 1.117 21 T CA -0.192 61.986 62.100 0.130 0.000 1.006 21 T CB 0.929 69.815 68.868 0.030 0.000 1.191 21 T HN 1.952 nan 8.240 nan 0.000 0.508 22 C N 0.356 119.564 119.300 -0.153 0.000 3.239 22 C HA 0.877 5.337 4.460 -0.000 0.000 0.317 22 C C -0.968 173.887 174.990 -0.224 0.000 1.310 22 C CA -1.167 57.715 59.018 -0.226 0.000 1.371 22 C CB 1.090 28.596 27.740 -0.390 0.000 1.714 22 C HN 1.207 nan 8.230 nan 0.000 0.473 23 R N 1.148 121.548 120.500 -0.168 0.000 2.589 23 R HA 0.864 5.204 4.340 -0.000 0.000 0.293 23 R C -1.453 174.768 176.300 -0.132 0.000 0.963 23 R CA -0.600 55.413 56.100 -0.146 0.000 0.905 23 R CB 2.140 32.384 30.300 -0.094 0.000 1.144 23 R HN 0.655 nan 8.270 nan 0.000 0.459 24 V N 2.758 122.593 119.914 -0.131 0.000 2.686 24 V HA 0.216 4.336 4.120 -0.000 0.000 0.306 24 V C -0.319 175.764 176.094 -0.019 0.000 1.065 24 V CA -0.929 61.333 62.300 -0.063 0.000 0.894 24 V CB 2.474 34.261 31.823 -0.060 0.000 1.004 24 V HN 0.470 nan 8.190 nan 0.000 0.424 25 V N 5.676 125.612 119.914 0.037 0.000 2.455 25 V HA 0.361 4.481 4.120 -0.000 0.000 0.273 25 V C -0.006 176.160 176.094 0.120 0.000 1.045 25 V CA -0.062 62.278 62.300 0.066 0.000 0.976 25 V CB 1.390 33.251 31.823 0.062 0.000 0.993 25 V HN 0.608 nan 8.190 nan 0.000 0.475 26 V N 4.866 124.858 119.914 0.130 0.000 2.628 26 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 26 V C -0.236 175.952 176.094 0.156 0.000 1.045 26 V CA -0.685 61.688 62.300 0.122 0.000 0.905 26 V CB 1.990 33.800 31.823 -0.022 0.000 0.997 26 V HN 0.941 nan 8.190 nan 0.000 0.436 27 E N 2.818 123.099 120.200 0.134 0.000 2.263 27 E HA 0.326 4.676 4.350 -0.000 0.000 0.268 27 E C -1.157 175.555 176.600 0.187 0.000 0.884 27 E CA -0.755 55.757 56.400 0.186 0.000 0.766 27 E CB 1.568 31.419 29.700 0.251 0.000 1.196 27 E HN 0.673 nan 8.360 nan 0.000 0.416 28 N N 2.699 121.490 118.700 0.152 0.000 2.401 28 N HA 0.072 4.812 4.740 -0.000 0.000 0.255 28 N C -0.376 175.239 175.510 0.175 0.000 1.110 28 N CA 0.242 53.362 53.050 0.117 0.000 0.949 28 N CB 0.505 39.056 38.487 0.107 0.000 1.110 28 N HN 0.525 nan 8.380 nan 0.000 0.490 29 H N 0.885 119.954 119.070 -0.002 0.000 2.553 29 H HA 0.307 4.863 4.556 -0.000 0.000 0.265 29 H C 1.140 176.469 175.328 0.001 0.000 0.964 29 H CA 0.236 56.286 56.048 0.003 0.000 1.156 29 H CB 0.178 29.938 29.762 -0.003 0.000 1.411 29 H HN 0.561 nan 8.280 nan 0.000 0.558 30 G N 0.158 109.021 108.800 0.105 0.000 2.616 30 G HA2 0.083 4.043 3.960 -0.000 0.000 0.268 30 G HA3 0.083 4.043 3.960 -0.000 0.000 0.268 30 G C 0.340 175.263 174.900 0.039 0.000 1.213 30 G CA -0.078 45.056 45.100 0.057 0.000 0.926 30 G HN 0.392 nan 8.290 nan 0.000 0.523 31 D N -1.563 118.854 120.400 0.028 0.000 2.363 31 D HA 0.087 4.727 4.640 -0.000 0.000 0.214 31 D C 0.736 177.049 176.300 0.021 0.000 1.093 31 D CA -0.099 53.913 54.000 0.020 0.000 0.837 31 D CB 0.466 41.274 40.800 0.014 0.000 0.948 31 D HN 0.227 nan 8.370 nan 0.000 0.507 32 R N 0.877 121.392 120.500 0.025 0.000 2.744 32 R HA 0.448 4.788 4.340 -0.000 0.000 0.279 32 R C -2.628 173.693 176.300 0.035 0.000 0.977 32 R CA -1.835 54.280 56.100 0.025 0.000 0.906 32 R CB 2.294 32.605 30.300 0.019 0.000 1.197 32 R HN -0.045 nan 8.270 nan 0.000 0.463 33 P HA 0.068 nan 4.420 nan 0.000 0.267 33 P C -0.706 176.629 177.300 0.058 0.000 1.200 33 P CA 0.367 63.501 63.100 0.058 0.000 0.772 33 P CB 0.896 32.624 31.700 0.046 0.000 0.855 34 I N 1.509 122.138 120.570 0.097 0.000 2.533 34 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 34 I C -0.001 176.213 176.117 0.161 0.000 1.056 34 I CA -0.646 60.703 61.300 0.081 0.000 1.057 34 I CB 2.445 40.459 38.000 0.025 0.000 1.240 34 I HN 0.316 nan 8.210 nan 0.000 0.423 35 Q N 5.269 125.126 119.800 0.095 0.000 2.321 35 Q HA 0.624 4.964 4.340 -0.000 0.000 0.270 35 Q C -1.855 174.189 176.000 0.073 0.000 1.032 35 Q CA -0.627 55.244 55.803 0.114 0.000 0.784 35 Q CB 2.429 31.205 28.738 0.062 0.000 1.264 35 Q HN 0.515 nan 8.270 nan 0.000 0.448 36 V N 2.969 122.969 119.914 0.144 0.000 2.435 36 V HA 0.651 4.771 4.120 -0.000 0.000 0.290 36 V C 0.678 176.864 176.094 0.152 0.000 1.030 36 V CA -0.528 61.834 62.300 0.104 0.000 0.881 36 V CB 1.473 33.420 31.823 0.208 0.000 0.983 36 V HN 0.885 nan 8.190 nan 0.000 0.445 37 G N 2.020 110.914 108.800 0.157 0.000 2.539 37 G HA2 0.348 4.308 3.960 -0.000 0.000 0.258 37 G HA3 0.348 4.308 3.960 -0.000 0.000 0.258 37 G C 1.151 176.221 174.900 0.283 0.000 1.202 37 G CA 0.322 45.555 45.100 0.221 0.000 0.851 37 G HN 0.958 nan 8.290 nan 0.000 0.556 38 S N -0.071 115.790 115.700 0.267 0.000 2.383 38 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 38 S C 1.586 176.309 174.600 0.204 0.000 1.030 38 S CA 1.767 60.110 58.200 0.238 0.000 1.002 38 S CB -0.344 63.022 63.200 0.276 0.000 0.829 38 S HN 0.630 nan 8.310 nan 0.000 0.467 39 H N -1.032 118.210 119.070 0.287 0.000 2.549 39 H HA 0.401 4.957 4.556 -0.000 0.000 0.279 39 H C -0.417 175.219 175.328 0.513 0.000 1.018 39 H CA -0.710 55.563 56.048 0.375 0.000 1.175 39 H CB -0.213 29.745 29.762 0.327 0.000 1.485 39 H HN 0.526 nan 8.280 nan 0.000 0.543 40 Y N 1.839 122.397 120.300 0.430 0.000 2.425 40 Y HA -0.006 4.544 4.550 -0.000 0.000 0.331 40 Y C 0.740 176.781 175.900 0.235 0.000 1.157 40 Y CA -0.299 58.060 58.100 0.432 0.000 1.372 40 Y CB 0.193 38.851 38.460 0.331 0.000 1.253 40 Y HN 0.288 nan 8.280 nan 0.000 0.536 41 H N 7.431 126.113 119.070 -0.648 0.000 3.215 41 H HA -0.091 4.465 4.556 -0.000 0.000 0.253 41 H C 0.557 175.769 175.328 -0.192 0.000 1.102 41 H CA 0.074 55.799 56.048 -0.538 0.000 1.482 41 H CB 0.144 29.205 29.762 -1.168 0.000 1.542 41 H HN 0.957 nan 8.280 nan 0.000 0.498 42 F N 4.522 124.348 119.950 -0.207 0.000 2.120 42 F HA -0.276 4.251 4.527 -0.000 0.000 0.300 42 F C 2.438 178.201 175.800 -0.062 0.000 1.095 42 F CA 1.757 59.705 58.000 -0.087 0.000 1.249 42 F CB -0.382 38.551 39.000 -0.112 0.000 0.995 42 F HN 0.739 nan 8.300 nan 0.000 0.480 43 A N -0.785 121.866 122.820 -0.281 0.000 2.186 43 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 43 A C 1.570 179.014 177.584 -0.234 0.000 1.159 43 A CA 1.691 53.587 52.037 -0.234 0.000 0.680 43 A CB -0.678 18.117 19.000 -0.342 0.000 0.787 43 A HN 0.584 nan 8.150 nan 0.000 0.467 44 E N -0.099 119.949 120.200 -0.254 0.000 2.651 44 E HA 0.203 4.553 4.350 -0.000 0.000 0.208 44 E C 0.119 176.847 176.600 0.214 0.000 0.997 44 E CA -0.195 56.199 56.400 -0.010 0.000 1.020 44 E CB 0.538 30.266 29.700 0.046 0.000 1.052 44 E HN 0.530 nan 8.360 nan 0.000 0.465 45 V N -0.961 119.020 119.914 0.113 0.000 3.441 45 V HA 0.143 4.263 4.120 -0.000 0.000 0.300 45 V C 0.728 176.803 176.094 -0.031 0.000 1.091 45 V CA -1.135 61.168 62.300 0.004 0.000 1.099 45 V CB 0.554 32.143 31.823 -0.390 0.000 1.138 45 V HN 0.112 nan 8.190 nan 0.000 0.471 46 N N 1.948 120.591 118.700 -0.096 0.000 2.217 46 N HA 0.012 4.752 4.740 -0.000 0.000 0.268 46 N C -1.684 173.791 175.510 -0.059 0.000 1.290 46 N CA -0.674 52.337 53.050 -0.065 0.000 0.831 46 N CB 0.929 39.364 38.487 -0.087 0.000 1.057 46 N HN 0.516 nan 8.380 nan 0.000 0.481 47 P HA -0.076 nan 4.420 nan 0.000 0.226 47 P C 0.469 177.728 177.300 -0.069 0.000 1.146 47 P CA 1.018 64.080 63.100 -0.062 0.000 0.773 47 P CB 0.144 31.816 31.700 -0.046 0.000 0.772 48 A N -1.238 121.553 122.820 -0.048 0.000 2.167 48 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 48 A C 0.963 178.528 177.584 -0.031 0.000 1.151 48 A CA 0.408 52.429 52.037 -0.026 0.000 0.735 48 A CB -0.815 18.186 19.000 0.003 0.000 0.802 48 A HN 0.146 nan 8.150 nan 0.000 0.467 49 L N 0.841 122.030 121.223 -0.057 0.000 2.278 49 L HA 0.236 4.576 4.340 -0.000 0.000 0.287 49 L C 0.324 177.233 176.870 0.064 0.000 1.072 49 L CA -0.267 54.549 54.840 -0.040 0.000 0.819 49 L CB 1.055 43.007 42.059 -0.178 0.000 1.176 49 L HN 0.174 nan 8.230 nan 0.000 0.435 50 K N 5.418 125.829 120.400 0.018 0.000 2.211 50 K HA 0.585 4.905 4.320 -0.000 0.000 0.275 50 K C -1.142 175.567 176.600 0.181 0.000 1.024 50 K CA -0.357 55.887 56.287 -0.072 0.000 0.887 50 K CB 0.781 33.066 32.500 -0.358 0.000 1.084 50 K HN 0.427 nan 8.250 nan 0.000 0.463 51 F N -0.087 119.805 119.950 -0.096 0.000 2.858 51 F HA 0.217 4.744 4.527 -0.000 0.000 0.319 51 F C -1.196 174.580 175.800 -0.040 0.000 1.166 51 F CA -1.511 56.466 58.000 -0.038 0.000 0.899 51 F CB 0.448 39.461 39.000 0.023 0.000 1.332 51 F HN 0.289 nan 8.300 nan 0.000 0.461 52 D N 1.784 122.213 120.400 0.048 0.000 2.398 52 D HA 0.174 4.814 4.640 -0.000 0.000 0.250 52 D C 1.110 177.328 176.300 -0.136 0.000 1.287 52 D CA 0.046 54.005 54.000 -0.067 0.000 0.992 52 D CB 0.572 41.383 40.800 0.018 0.000 1.071 52 D HN 0.495 nan 8.370 nan 0.000 0.514 53 R N 2.619 122.854 120.500 -0.442 0.000 2.152 53 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 53 R C 1.788 178.022 176.300 -0.111 0.000 1.117 53 R CA 0.562 56.416 56.100 -0.409 0.000 0.981 53 R CB -0.439 29.577 30.300 -0.473 0.000 0.870 53 R HN 0.580 nan 8.270 nan 0.000 0.451 54 Q N 0.847 120.595 119.800 -0.087 0.000 2.167 54 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 54 Q C 1.967 177.979 176.000 0.021 0.000 0.970 54 Q CA 1.524 57.313 55.803 -0.024 0.000 0.855 54 Q CB 0.158 28.878 28.738 -0.031 0.000 0.911 54 Q HN 0.206 nan 8.270 nan 0.000 0.438 55 Q N -0.282 119.527 119.800 0.015 0.000 2.212 55 Q HA 0.046 4.386 4.340 -0.000 0.000 0.199 55 Q C 1.353 177.340 176.000 -0.022 0.000 0.950 55 Q CA 1.384 57.183 55.803 -0.007 0.000 0.863 55 Q CB -0.158 28.556 28.738 -0.040 0.000 0.944 55 Q HN 0.364 nan 8.270 nan 0.000 0.465 56 A N -0.041 122.828 122.820 0.081 0.000 2.259 56 A HA 0.515 4.835 4.320 -0.000 0.000 0.208 56 A C 0.816 178.556 177.584 0.260 0.000 1.201 56 A CA 0.400 52.525 52.037 0.147 0.000 0.824 56 A CB -0.730 18.518 19.000 0.415 0.000 0.838 56 A HN 0.404 nan 8.150 nan 0.000 0.485 57 A N -0.409 122.562 122.820 0.251 0.000 2.522 57 A HA 0.449 4.769 4.320 -0.000 0.000 0.256 57 A C 1.559 179.363 177.584 0.366 0.000 1.086 57 A CA 0.544 52.759 52.037 0.297 0.000 0.763 57 A CB -0.831 18.287 19.000 0.197 0.000 1.024 57 A HN 1.908 nan 8.150 nan 0.000 0.502 58 G N 1.077 110.145 108.800 0.448 0.000 2.143 58 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 58 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 58 G C -0.099 174.658 174.900 -0.239 0.000 0.981 58 G CA 0.736 45.933 45.100 0.162 0.000 0.665 58 G HN 0.782 nan 8.290 nan 0.000 0.528 59 Y N 0.025 120.205 120.300 -0.199 0.000 2.567 59 Y HA 0.796 5.346 4.550 -0.000 0.000 0.333 59 Y C 0.872 176.413 175.900 -0.598 0.000 1.106 59 Y CA -0.528 57.327 58.100 -0.408 0.000 1.157 59 Y CB 1.439 39.778 38.460 -0.201 0.000 1.277 59 Y HN 0.484 nan 8.280 nan 0.000 0.490 60 R N 0.190 120.470 120.500 -0.367 0.000 2.817 60 R HA 0.672 5.012 4.340 -0.000 0.000 0.268 60 R C -1.988 174.207 176.300 -0.175 0.000 1.027 60 R CA -1.060 54.880 56.100 -0.268 0.000 0.928 60 R CB 0.979 31.059 30.300 -0.366 0.000 1.228 60 R HN 0.560 nan 8.270 nan 0.000 0.469 61 L N 1.541 122.693 121.223 -0.118 0.000 2.453 61 L HA 0.121 4.461 4.340 -0.000 0.000 0.272 61 L C 0.533 177.334 176.870 -0.115 0.000 1.182 61 L CA -0.325 54.424 54.840 -0.152 0.000 0.858 61 L CB 0.334 42.355 42.059 -0.063 0.000 1.120 61 L HN 0.650 nan 8.230 nan 0.000 0.474 62 N N 5.231 123.864 118.700 -0.111 0.000 3.303 62 N HA 0.208 4.948 4.740 -0.000 0.000 0.304 62 N C -0.779 174.703 175.510 -0.048 0.000 1.302 62 N CA -0.140 52.867 53.050 -0.072 0.000 1.213 62 N CB -0.289 38.161 38.487 -0.062 0.000 1.481 62 N HN 0.504 nan 8.380 nan 0.000 0.546 63 I N -2.312 118.240 120.570 -0.030 0.000 2.846 63 I HA 0.692 4.862 4.170 -0.000 0.000 0.307 63 I C -2.391 173.744 176.117 0.030 0.000 1.053 63 I CA -2.589 58.709 61.300 -0.003 0.000 1.050 63 I CB 1.856 39.858 38.000 0.003 0.000 1.239 63 I HN -0.097 nan 8.210 nan 0.000 0.439 64 P HA 0.049 nan 4.420 nan 0.000 0.265 64 P C -0.136 177.228 177.300 0.107 0.000 1.193 64 P CA 0.024 63.162 63.100 0.063 0.000 0.765 64 P CB 0.507 32.235 31.700 0.046 0.000 0.823 65 A N 2.990 125.901 122.820 0.152 0.000 2.580 65 A HA 0.324 4.644 4.320 -0.000 0.000 0.244 65 A C 1.599 179.267 177.584 0.141 0.000 1.045 65 A CA 0.962 53.132 52.037 0.221 0.000 0.761 65 A CB -1.382 17.735 19.000 0.195 0.000 0.962 65 A HN 0.945 nan 8.150 nan 0.000 0.512 66 G N 1.644 110.540 108.800 0.161 0.000 2.234 66 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.235 66 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.235 66 G C 0.717 175.678 174.900 0.102 0.000 0.997 66 G CA 0.991 46.157 45.100 0.109 0.000 0.623 66 G HN 2.101 nan 8.290 nan 0.000 0.514 67 T N -1.380 113.235 114.554 0.102 0.000 2.810 67 T HA 0.890 5.240 4.350 -0.000 0.000 0.277 67 T C 0.245 174.997 174.700 0.087 0.000 0.973 67 T CA 0.699 62.844 62.100 0.075 0.000 0.949 67 T CB 2.083 70.983 68.868 0.053 0.000 1.075 67 T HN 1.961 nan 8.240 nan 0.000 0.537 68 A N -0.279 122.578 122.820 0.060 0.000 2.594 68 A HA 0.694 5.014 4.320 -0.000 0.000 0.291 68 A C -1.242 176.356 177.584 0.024 0.000 1.105 68 A CA -0.857 51.220 52.037 0.067 0.000 0.694 68 A CB 1.641 20.683 19.000 0.070 0.000 1.291 68 A HN 0.859 nan 8.150 nan 0.000 0.410 69 V N 1.402 121.335 119.914 0.031 0.000 2.409 69 V HA 0.551 4.671 4.120 -0.000 0.000 0.291 69 V C 0.230 176.254 176.094 -0.116 0.000 1.020 69 V CA -0.521 61.724 62.300 -0.092 0.000 0.848 69 V CB 1.398 33.148 31.823 -0.121 0.000 0.990 69 V HN 0.944 nan 8.190 nan 0.000 0.430 70 R N 3.858 124.233 120.500 -0.208 0.000 2.486 70 R HA 0.633 4.973 4.340 -0.000 0.000 0.286 70 R C -1.736 174.375 176.300 -0.315 0.000 0.999 70 R CA -0.370 55.662 56.100 -0.113 0.000 0.993 70 R CB 1.022 31.291 30.300 -0.052 0.000 1.084 70 R HN 0.493 nan 8.270 nan 0.000 0.487 71 F N 2.629 122.582 119.950 0.005 0.000 2.500 71 F HA 0.302 4.829 4.527 -0.000 0.000 0.349 71 F C 0.044 175.848 175.800 0.007 0.000 1.127 71 F CA -0.860 57.145 58.000 0.009 0.000 0.998 71 F CB 1.585 40.593 39.000 0.014 0.000 1.237 71 F HN 0.374 nan 8.300 nan 0.000 0.439 72 E N 3.135 123.416 120.200 0.135 0.000 2.392 72 E HA 0.225 4.575 4.350 -0.000 0.000 0.256 72 E C -2.385 174.273 176.600 0.097 0.000 1.145 72 E CA -1.956 54.496 56.400 0.087 0.000 0.929 72 E CB 0.336 30.061 29.700 0.043 0.000 0.998 72 E HN 0.198 nan 8.360 nan 0.000 0.442 73 P HA -0.005 nan 4.420 nan 0.000 0.265 73 P C 0.607 177.930 177.300 0.037 0.000 1.193 73 P CA 1.225 64.355 63.100 0.049 0.000 0.765 73 P CB 0.347 32.064 31.700 0.029 0.000 0.823 74 G N 1.660 110.476 108.800 0.026 0.000 2.212 74 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.266 74 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.266 74 G C 0.354 175.276 174.900 0.036 0.000 0.978 74 G CA 0.003 45.099 45.100 -0.006 0.000 0.632 74 G HN 0.632 nan 8.290 nan 0.000 0.537 75 Q N 0.487 120.341 119.800 0.090 0.000 2.337 75 Q HA 0.488 4.828 4.340 -0.000 0.000 0.270 75 Q C 0.156 176.264 176.000 0.180 0.000 1.002 75 Q CA 0.363 56.240 55.803 0.124 0.000 0.888 75 Q CB 0.349 29.175 28.738 0.147 0.000 1.222 75 Q HN 0.418 nan 8.270 nan 0.000 0.400 76 K N 3.191 123.675 120.400 0.140 0.000 2.443 76 K HA 0.521 4.841 4.320 -0.000 0.000 0.252 76 K C -1.581 175.097 176.600 0.130 0.000 0.933 76 K CA -0.736 55.641 56.287 0.151 0.000 0.792 76 K CB 1.042 33.600 32.500 0.096 0.000 1.185 76 K HN 0.761 nan 8.250 nan 0.000 0.425 77 R N 1.302 121.903 120.500 0.168 0.000 2.664 77 R HA 0.251 4.591 4.340 -0.000 0.000 0.266 77 R C -1.673 174.685 176.300 0.098 0.000 1.046 77 R CA -1.078 55.079 56.100 0.096 0.000 0.885 77 R CB 1.190 31.504 30.300 0.024 0.000 1.254 77 R HN 0.526 nan 8.270 nan 0.000 0.465 78 E N 2.216 122.434 120.200 0.031 0.000 2.174 78 E HA 0.403 4.753 4.350 -0.000 0.000 0.282 78 E C -0.644 175.935 176.600 -0.036 0.000 0.992 78 E CA -0.916 55.486 56.400 0.002 0.000 0.803 78 E CB 1.617 31.309 29.700 -0.014 0.000 1.090 78 E HN 0.498 nan 8.360 nan 0.000 0.396 79 V N 1.016 120.885 119.914 -0.075 0.000 2.960 79 V HA 0.572 4.692 4.120 -0.000 0.000 0.315 79 V C -0.480 175.497 176.094 -0.196 0.000 1.087 79 V CA -0.977 61.239 62.300 -0.139 0.000 0.982 79 V CB 1.737 33.450 31.823 -0.184 0.000 1.039 79 V HN 0.799 nan 8.190 nan 0.000 0.437 80 E N 1.711 121.799 120.200 -0.187 0.000 2.191 80 E HA 0.615 4.965 4.350 -0.000 0.000 0.278 80 E C -1.677 174.788 176.600 -0.225 0.000 0.972 80 E CA -0.755 55.538 56.400 -0.179 0.000 0.804 80 E CB 1.685 31.317 29.700 -0.113 0.000 1.110 80 E HN 0.648 nan 8.360 nan 0.000 0.394 81 L N 3.526 124.607 121.223 -0.237 0.000 2.322 81 L HA 0.580 4.920 4.340 -0.000 0.000 0.269 81 L C -0.694 176.186 176.870 0.017 0.000 1.012 81 L CA -0.934 53.789 54.840 -0.195 0.000 0.815 81 L CB 1.715 43.576 42.059 -0.329 0.000 1.295 81 L HN 0.424 nan 8.230 nan 0.000 0.438 82 V N 0.879 120.858 119.914 0.109 0.000 2.789 82 V HA 0.858 4.978 4.120 -0.000 0.000 0.311 82 V C -0.411 175.667 176.094 -0.027 0.000 1.073 82 V CA -0.732 61.631 62.300 0.105 0.000 0.921 82 V CB 2.024 33.839 31.823 -0.013 0.000 1.009 82 V HN 0.931 nan 8.190 nan 0.000 0.426 83 A N 5.288 127.952 122.820 -0.259 0.000 2.425 83 A HA 0.597 4.917 4.320 -0.000 0.000 0.249 83 A C -0.320 177.111 177.584 -0.254 0.000 1.084 83 A CA -0.066 51.590 52.037 -0.636 0.000 0.781 83 A CB -0.088 18.544 19.000 -0.614 0.000 1.019 83 A HN 0.671 nan 8.150 nan 0.000 0.490 84 F N 0.694 120.503 119.950 -0.235 0.000 2.545 84 F HA 0.378 4.905 4.527 -0.000 0.000 0.348 84 F C 1.028 176.769 175.800 -0.097 0.000 1.163 84 F CA 0.767 58.699 58.000 -0.114 0.000 1.331 84 F CB 0.623 39.568 39.000 -0.092 0.000 1.138 84 F HN 0.777 nan 8.300 nan 0.000 0.602 85 A N 1.376 124.298 122.820 0.170 0.000 3.837 85 A HA 0.850 5.170 4.320 -0.000 0.000 0.159 85 A C 0.884 178.475 177.584 0.012 0.000 1.157 85 A CA -0.086 51.986 52.037 0.058 0.000 0.890 85 A CB -0.294 18.730 19.000 0.039 0.000 1.553 85 A HN 1.431 nan 8.150 nan 0.000 0.642 86 G N -0.849 107.926 108.800 -0.042 0.000 2.583 86 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.292 86 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.292 86 G C 0.507 175.329 174.900 -0.131 0.000 1.203 86 G CA 1.170 46.181 45.100 -0.149 0.000 0.987 86 G HN 1.125 nan 8.290 nan 0.000 0.554 87 H N 1.407 120.476 119.070 -0.001 0.000 2.548 87 H HA 0.299 4.855 4.556 -0.000 0.000 0.268 87 H C 1.258 176.586 175.328 -0.000 0.000 0.975 87 H CA 0.356 56.407 56.048 0.005 0.000 1.195 87 H CB 0.104 29.877 29.762 0.017 0.000 1.397 87 H HN 0.541 nan 8.280 nan 0.000 0.572 88 R N 0.018 120.567 120.500 0.082 0.000 3.209 88 R HA -0.139 4.201 4.340 -0.000 0.000 0.252 88 R C -1.058 175.254 176.300 0.021 0.000 0.958 88 R CA 0.274 56.398 56.100 0.040 0.000 0.651 88 R CB -1.653 28.677 30.300 0.049 0.000 1.142 88 R HN 0.336 nan 8.270 nan 0.000 0.441 89 A N 0.582 123.407 122.820 0.008 0.000 2.332 89 A HA 0.588 4.908 4.320 -0.000 0.000 0.300 89 A C -0.068 177.464 177.584 -0.086 0.000 1.153 89 A CA -0.546 51.491 52.037 0.000 0.000 0.764 89 A CB 1.554 20.673 19.000 0.198 0.000 1.174 89 A HN 0.084 nan 8.150 nan 0.000 0.467 90 V N 3.082 122.839 119.914 -0.261 0.000 2.350 90 V HA 0.498 4.618 4.120 -0.000 0.000 0.276 90 V C -0.975 174.908 176.094 -0.353 0.000 1.028 90 V CA 0.016 62.177 62.300 -0.231 0.000 0.860 90 V CB 0.275 31.895 31.823 -0.338 0.000 0.990 90 V HN 0.694 nan 8.190 nan 0.000 0.453 91 F N 3.217 123.187 119.950 0.034 0.000 2.518 91 F HA 0.842 5.369 4.527 -0.000 0.000 0.323 91 F C 0.741 176.463 175.800 -0.130 0.000 1.129 91 F CA 0.550 58.539 58.000 -0.019 0.000 0.920 91 F CB 2.066 41.031 39.000 -0.058 0.000 1.160 91 F HN 0.824 nan 8.300 nan 0.000 0.440 92 G N 2.003 110.828 108.800 0.042 0.000 2.418 92 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.206 92 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.206 92 G C -0.231 174.619 174.900 -0.083 0.000 1.202 92 G CA -0.273 44.719 45.100 -0.180 0.000 1.061 92 G HN 0.798 nan 8.290 nan 0.000 0.563 93 F N -1.244 118.726 119.950 0.032 0.000 2.192 93 F HA -0.266 4.261 4.527 -0.000 0.000 0.317 93 F C 2.255 178.114 175.800 0.099 0.000 1.454 93 F CA 2.089 60.107 58.000 0.030 0.000 0.932 93 F CB -1.134 37.803 39.000 -0.104 0.000 4.108 93 F HN 0.580 nan 8.300 nan 0.000 0.138 94 R N 1.563 122.262 120.500 0.332 0.000 2.310 94 R HA 0.376 4.716 4.340 -0.000 0.000 0.202 94 R C 1.178 177.563 176.300 0.142 0.000 0.933 94 R CA 0.669 56.889 56.100 0.200 0.000 1.054 94 R CB -0.109 30.294 30.300 0.172 0.000 0.985 94 R HN 0.976 nan 8.270 nan 0.000 0.489 95 G N 1.671 110.565 108.800 0.157 0.000 2.182 95 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 95 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 95 G C 0.357 175.302 174.900 0.075 0.000 1.042 95 G CA 0.271 45.432 45.100 0.101 0.000 0.775 95 G HN 0.450 nan 8.290 nan 0.000 0.501 96 E N -1.342 118.916 120.200 0.096 0.000 2.318 96 E HA 0.205 4.555 4.350 -0.000 0.000 0.193 96 E C 2.343 178.964 176.600 0.036 0.000 0.998 96 E CA 0.950 57.388 56.400 0.064 0.000 0.859 96 E CB 0.473 30.217 29.700 0.074 0.000 0.812 96 E HN 0.738 nan 8.360 nan 0.000 0.492 97 V N -1.022 118.901 119.914 0.015 0.000 2.950 97 V HA 0.033 4.153 4.120 -0.000 0.000 0.231 97 V C 0.323 176.314 176.094 -0.173 0.000 1.205 97 V CA 0.102 62.363 62.300 -0.065 0.000 1.239 97 V CB 0.452 32.229 31.823 -0.077 0.000 1.050 97 V HN 0.148 nan 8.190 nan 0.000 0.498 98 M N 1.110 120.545 119.600 -0.274 0.000 2.206 98 M HA -0.105 4.375 4.480 -0.000 0.000 0.197 98 M C 0.330 176.124 176.300 -0.842 0.000 0.375 98 M CA 1.314 56.306 55.300 -0.512 0.000 0.410 98 M CB -2.847 29.678 32.600 -0.124 0.000 1.204 98 M HN 0.978 nan 8.290 nan 0.000 0.932 99 G N -0.608 107.609 108.800 -0.971 0.000 2.340 99 G HA2 0.583 4.543 3.960 -0.000 0.000 0.299 99 G HA3 0.583 4.543 3.960 -0.000 0.000 0.299 99 G C -3.320 171.358 174.900 -0.369 0.000 1.291 99 G CA -0.818 43.911 45.100 -0.619 0.000 0.841 99 G HN 0.095 nan 8.290 nan 0.000 0.500 100 P HA 0.534 nan 4.420 nan 0.000 0.271 100 P C -0.243 177.019 177.300 -0.063 0.000 1.218 100 P CA 0.398 63.459 63.100 -0.064 0.000 0.780 100 P CB 1.858 33.550 31.700 -0.012 0.000 0.901 101 L N 0.000 121.201 121.223 -0.037 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 101 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502