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 2wh2_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.679 174.700 -0.035 0.000 1.109 3 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 3 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 4 A N 0.262 123.061 122.820 -0.035 0.000 2.141 4 A HA 0.459 4.779 4.320 -0.000 0.000 0.201 4 A C 0.975 178.422 177.584 -0.228 0.000 1.344 4 A CA -0.066 51.883 52.037 -0.147 0.000 0.971 4 A CB -0.113 18.750 19.000 -0.229 0.000 1.035 4 A HN 0.559 nan 8.150 nan 0.000 0.480 5 Y N 1.356 121.632 120.300 -0.040 0.000 2.471 5 Y HA 0.056 4.606 4.550 -0.000 0.000 0.286 5 Y C 1.296 177.169 175.900 -0.046 0.000 1.188 5 Y CA 0.241 58.313 58.100 -0.046 0.000 1.286 5 Y CB 0.192 38.615 38.460 -0.060 0.000 1.072 5 Y HN 0.325 nan 8.280 nan 0.000 0.517 6 D N -0.712 119.710 120.400 0.037 0.000 2.183 6 D HA -0.113 4.527 4.640 -0.000 0.000 0.205 6 D C 2.281 178.565 176.300 -0.026 0.000 0.962 6 D CA 0.917 54.913 54.000 -0.006 0.000 0.849 6 D CB -0.110 40.655 40.800 -0.059 0.000 0.978 6 D HN 0.176 nan 8.370 nan 0.000 0.488 7 V N 1.703 121.594 119.914 -0.038 0.000 2.231 7 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 7 V C 1.208 177.318 176.094 0.027 0.000 1.058 7 V CA 1.086 63.387 62.300 0.000 0.000 1.022 7 V CB -0.418 31.402 31.823 -0.004 0.000 0.640 7 V HN 0.092 nan 8.190 nan 0.000 0.445 8 I N -0.211 120.346 120.570 -0.021 0.000 2.556 8 I HA 0.087 4.257 4.170 -0.000 0.000 0.284 8 I C 0.864 176.969 176.117 -0.019 0.000 1.114 8 I CA 0.765 62.004 61.300 -0.100 0.000 1.418 8 I CB 0.746 38.612 38.000 -0.224 0.000 1.394 8 I HN 0.038 nan 8.210 nan 0.000 0.552 9 L N 5.027 126.269 121.223 0.031 0.000 2.435 9 L HA 0.585 4.925 4.340 -0.000 0.000 0.195 9 L C 0.695 177.642 176.870 0.129 0.000 1.072 9 L CA 0.302 55.201 54.840 0.099 0.000 0.833 9 L CB -0.105 42.045 42.059 0.153 0.000 1.081 9 L HN 0.737 nan 8.230 nan 0.000 0.485 10 A N -0.784 122.164 122.820 0.213 0.000 2.564 10 A HA 0.652 4.972 4.320 -0.000 0.000 0.291 10 A C -2.817 174.995 177.584 0.380 0.000 1.102 10 A CA -0.735 51.472 52.037 0.284 0.000 0.660 10 A CB 0.839 20.039 19.000 0.333 0.000 1.283 10 A HN -0.153 nan 8.150 nan 0.000 0.430 11 P HA 0.353 nan 4.420 nan 0.000 0.297 11 P C -0.167 177.242 177.300 0.181 0.000 1.342 11 P CA -0.079 63.264 63.100 0.405 0.000 0.801 11 P CB 1.418 33.379 31.700 0.434 0.000 0.920 12 V N 6.196 126.002 119.914 -0.180 0.000 2.617 12 V HA 0.003 4.123 4.120 -0.000 0.000 0.304 12 V C -0.194 175.764 176.094 -0.227 0.000 1.040 12 V CA 0.490 62.510 62.300 -0.467 0.000 1.149 12 V CB -0.484 30.805 31.823 -0.889 0.000 0.914 12 V HN 0.323 nan 8.190 nan 0.000 0.487 13 L N 8.166 129.310 121.223 -0.132 0.000 2.353 13 L HA 0.655 4.995 4.340 -0.000 0.000 0.270 13 L C -0.241 176.345 176.870 -0.472 0.000 1.003 13 L CA -0.081 54.568 54.840 -0.319 0.000 0.862 13 L CB 1.412 43.509 42.059 0.064 0.000 1.221 13 L HN 0.844 nan 8.230 nan 0.000 0.430 14 S N -0.211 114.959 115.700 -0.884 0.000 2.596 14 S HA 0.406 4.876 4.470 -0.000 0.000 0.270 14 S C 0.276 174.534 174.600 -0.571 0.000 1.155 14 S CA -0.843 57.047 58.200 -0.517 0.000 0.827 14 S CB 2.024 65.057 63.200 -0.278 0.000 1.130 14 S HN 0.434 nan 8.310 nan 0.000 0.467 15 E N 1.379 121.481 120.200 -0.163 0.000 2.130 15 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 15 E C 1.637 178.170 176.600 -0.111 0.000 0.998 15 E CA 1.825 58.226 56.400 0.001 0.000 0.806 15 E CB -0.196 29.517 29.700 0.022 0.000 0.738 15 E HN 0.717 nan 8.360 nan 0.000 0.459 16 K N 0.040 120.328 120.400 -0.187 0.000 2.103 16 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 16 K C 2.048 178.456 176.600 -0.321 0.000 1.052 16 K CA 1.030 57.194 56.287 -0.206 0.000 0.945 16 K CB -0.091 32.305 32.500 -0.174 0.000 0.722 16 K HN 0.146 nan 8.250 nan 0.000 0.443 17 A N 0.351 122.898 122.820 -0.456 0.000 1.902 17 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 17 A C 1.794 178.918 177.584 -0.767 0.000 1.181 17 A CA 1.206 52.883 52.037 -0.600 0.000 0.623 17 A CB -0.750 17.852 19.000 -0.664 0.000 0.818 17 A HN 0.386 nan 8.150 nan 0.000 0.443 18 Y N -0.223 119.756 120.300 -0.535 0.000 2.242 18 Y HA 0.052 4.602 4.550 -0.000 0.000 0.291 18 Y C 2.794 178.346 175.900 -0.580 0.000 1.137 18 Y CA 0.096 57.810 58.100 -0.644 0.000 1.181 18 Y CB -1.012 37.336 38.460 -0.188 0.000 0.989 18 Y HN 0.303 nan 8.280 nan 0.000 0.527 19 A N 0.149 122.835 122.820 -0.224 0.000 2.178 19 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 19 A C 2.539 179.966 177.584 -0.261 0.000 1.157 19 A CA 1.325 53.259 52.037 -0.172 0.000 0.689 19 A CB -1.318 17.605 19.000 -0.127 0.000 0.787 19 A HN 0.459 nan 8.150 nan 0.000 0.465 20 G N -0.688 107.825 108.800 -0.478 0.000 2.443 20 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.219 20 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.219 20 G C 0.529 175.205 174.900 -0.374 0.000 1.131 20 G CA -0.063 44.759 45.100 -0.464 0.000 0.775 20 G HN 0.508 nan 8.290 nan 0.000 0.547 21 F N 0.810 120.574 119.950 -0.311 0.000 2.468 21 F HA 0.468 4.995 4.527 -0.000 0.000 0.356 21 F C 1.031 176.715 175.800 -0.193 0.000 1.167 21 F CA -0.254 57.526 58.000 -0.367 0.000 1.135 21 F CB 0.817 39.658 39.000 -0.264 0.000 1.197 21 F HN 0.236 nan 8.300 nan 0.000 0.569 22 A N 1.874 124.697 122.820 0.004 0.000 3.512 22 A HA 0.069 4.389 4.320 -0.000 0.000 0.183 22 A C -0.205 177.378 177.584 -0.003 0.000 1.313 22 A CA -0.477 51.563 52.037 0.004 0.000 1.279 22 A CB -0.303 18.688 19.000 -0.015 0.000 0.987 22 A HN 0.468 nan 8.150 nan 0.000 0.455 23 E N 0.255 120.437 120.200 -0.030 0.000 2.280 23 E HA 0.501 4.851 4.350 -0.000 0.000 0.261 23 E C 0.796 177.396 176.600 -0.001 0.000 1.088 23 E CA 0.286 56.678 56.400 -0.013 0.000 0.915 23 E CB 0.540 30.221 29.700 -0.031 0.000 1.141 23 E HN 0.556 nan 8.360 nan 0.000 0.433 24 G N 1.273 110.107 108.800 0.057 0.000 3.325 24 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.242 24 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.242 24 G C -0.350 174.632 174.900 0.137 0.000 1.120 24 G CA -0.003 45.197 45.100 0.168 0.000 1.778 24 G HN 0.145 nan 8.290 nan 0.000 0.610 25 K N 1.372 121.748 120.400 -0.039 0.000 2.360 25 K HA 0.233 4.553 4.320 -0.000 0.000 0.235 25 K C -1.085 175.365 176.600 -0.250 0.000 1.077 25 K CA -0.490 55.731 56.287 -0.111 0.000 1.035 25 K CB 0.687 33.097 32.500 -0.150 0.000 1.623 25 K HN 0.283 nan 8.250 nan 0.000 0.462 26 Y N 0.591 120.814 120.300 -0.128 0.000 2.313 26 Y HA 0.197 4.747 4.550 -0.000 0.000 0.332 26 Y C 0.929 176.490 175.900 -0.564 0.000 1.071 26 Y CA -0.323 57.664 58.100 -0.189 0.000 1.169 26 Y CB 1.802 40.100 38.460 -0.269 0.000 1.192 26 Y HN 0.212 nan 8.280 nan 0.000 0.487 27 T N 5.220 119.453 114.554 -0.536 0.000 2.881 27 T HA 0.775 5.125 4.350 -0.000 0.000 0.290 27 T C -1.444 172.916 174.700 -0.566 0.000 1.000 27 T CA -0.549 61.194 62.100 -0.595 0.000 0.978 27 T CB 0.137 68.750 68.868 -0.425 0.000 0.997 27 T HN 0.386 nan 8.240 nan 0.000 0.443 28 F N 0.678 120.522 119.950 -0.177 0.000 2.686 28 F HA 0.649 5.176 4.527 -0.000 0.000 0.311 28 F C -1.389 174.294 175.800 -0.194 0.000 1.128 28 F CA -3.099 54.771 58.000 -0.216 0.000 0.946 28 F CB 0.303 39.299 39.000 -0.007 0.000 1.336 28 F HN 0.573 nan 8.300 nan 0.000 0.457 29 W N 2.002 123.466 121.300 0.273 0.000 2.489 29 W HA 0.533 5.193 4.660 -0.000 0.000 0.327 29 W C -0.289 176.293 176.519 0.104 0.000 1.436 29 W CA -0.313 57.114 57.345 0.137 0.000 1.315 29 W CB 0.445 29.958 29.460 0.088 0.000 1.373 29 W HN 0.313 nan 8.180 nan 0.000 0.557 30 V N 1.887 121.996 119.914 0.325 0.000 3.345 30 V HA 0.223 4.343 4.120 -0.000 0.000 0.308 30 V C -0.320 175.888 176.094 0.191 0.000 1.168 30 V CA -1.179 61.247 62.300 0.210 0.000 1.024 30 V CB 1.216 33.142 31.823 0.173 0.000 1.211 30 V HN 0.357 nan 8.190 nan 0.000 0.461 31 H N 3.465 122.572 119.070 0.063 0.000 2.690 31 H HA 0.277 4.833 4.556 -0.000 0.000 0.314 31 H C -1.613 173.721 175.328 0.010 0.000 1.069 31 H CA -1.612 54.454 56.048 0.030 0.000 1.436 31 H CB 1.417 31.191 29.762 0.021 0.000 1.462 31 H HN 0.268 nan 8.280 nan 0.000 0.511 32 P HA -0.241 nan 4.420 nan 0.000 0.217 32 P C 0.580 177.721 177.300 -0.265 0.000 1.151 32 P CA 1.369 64.234 63.100 -0.392 0.000 0.849 32 P CB 0.385 31.835 31.700 -0.415 0.000 0.787 33 K N -0.431 119.769 120.400 -0.334 0.000 2.522 33 K HA 0.234 4.554 4.320 -0.000 0.000 0.194 33 K C 0.984 177.653 176.600 0.115 0.000 1.026 33 K CA -0.174 56.102 56.287 -0.018 0.000 1.119 33 K CB -0.280 32.268 32.500 0.080 0.000 0.856 33 K HN 0.121 nan 8.250 nan 0.000 0.513 34 A N 0.958 123.851 122.820 0.121 0.000 2.371 34 A HA 0.312 4.632 4.320 -0.000 0.000 0.257 34 A C 0.196 177.838 177.584 0.097 0.000 1.089 34 A CA -0.065 52.053 52.037 0.134 0.000 0.794 34 A CB 0.384 19.472 19.000 0.146 0.000 1.029 34 A HN 0.119 nan 8.150 nan 0.000 0.488 35 T N 0.948 115.551 114.554 0.082 0.000 2.934 35 T HA 0.309 4.659 4.350 -0.000 0.000 0.283 35 T C 1.230 175.969 174.700 0.066 0.000 1.005 35 T CA -0.332 61.808 62.100 0.067 0.000 1.041 35 T CB 1.306 70.204 68.868 0.051 0.000 1.042 35 T HN 0.671 nan 8.240 nan 0.000 0.505 36 K N 0.254 120.690 120.400 0.059 0.000 2.504 36 K HA 0.026 4.346 4.320 -0.000 0.000 0.195 36 K C 1.624 178.253 176.600 0.048 0.000 1.036 36 K CA 0.640 56.961 56.287 0.057 0.000 0.984 36 K CB -0.144 32.385 32.500 0.048 0.000 0.788 36 K HN 0.301 nan 8.250 nan 0.000 0.488 37 T N 1.883 116.462 114.554 0.041 0.000 2.814 37 T HA -0.049 4.301 4.350 -0.000 0.000 0.254 37 T C 1.452 176.172 174.700 0.032 0.000 1.037 37 T CA 0.965 63.084 62.100 0.033 0.000 1.143 37 T CB -0.042 68.842 68.868 0.026 0.000 0.866 37 T HN 0.326 nan 8.240 nan 0.000 0.431 38 E N 0.964 121.185 120.200 0.035 0.000 2.086 38 E HA -0.155 4.195 4.350 -0.000 0.000 0.200 38 E C 2.203 178.822 176.600 0.032 0.000 1.012 38 E CA 1.209 57.626 56.400 0.028 0.000 0.812 38 E CB -0.286 29.437 29.700 0.038 0.000 0.743 38 E HN 0.368 nan 8.360 nan 0.000 0.453 39 I N 1.632 122.234 120.570 0.053 0.000 2.069 39 I HA -0.337 3.833 4.170 -0.000 0.000 0.237 39 I C 2.467 178.624 176.117 0.067 0.000 1.053 39 I CA 1.563 62.906 61.300 0.071 0.000 1.311 39 I CB -1.452 36.607 38.000 0.098 0.000 1.030 39 I HN 0.152 nan 8.210 nan 0.000 0.398 40 K N 1.430 121.865 120.400 0.059 0.000 1.998 40 K HA -0.284 4.036 4.320 -0.000 0.000 0.228 40 K C 1.887 178.512 176.600 0.042 0.000 1.053 40 K CA 2.613 58.930 56.287 0.050 0.000 0.988 40 K CB -0.477 32.045 32.500 0.036 0.000 0.735 40 K HN 0.436 nan 8.250 nan 0.000 0.448 41 N N 0.031 118.746 118.700 0.024 0.000 2.049 41 N HA -0.260 4.480 4.740 -0.000 0.000 0.198 41 N C 1.939 177.447 175.510 -0.004 0.000 1.030 41 N CA 1.428 54.482 53.050 0.007 0.000 0.870 41 N CB -0.300 38.183 38.487 -0.007 0.000 1.045 41 N HN 0.396 nan 8.380 nan 0.000 0.434 42 A N 1.340 124.153 122.820 -0.011 0.000 1.859 42 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 42 A C 2.547 180.153 177.584 0.036 0.000 1.209 42 A CA 1.910 53.924 52.037 -0.039 0.000 0.639 42 A CB -1.172 17.811 19.000 -0.028 0.000 0.835 42 A HN 0.140 nan 8.150 nan 0.000 0.450 43 V N 1.444 121.420 119.914 0.105 0.000 2.250 43 V HA -0.370 3.750 4.120 -0.000 0.000 0.250 43 V C 2.672 178.935 176.094 0.282 0.000 1.060 43 V CA 2.694 65.124 62.300 0.217 0.000 1.030 43 V CB -1.222 30.692 31.823 0.150 0.000 0.643 43 V HN 0.916 nan 8.190 nan 0.000 0.445 44 E N 1.258 121.543 120.200 0.141 0.000 2.072 44 E HA -0.211 4.139 4.350 -0.000 0.000 0.190 44 E C 1.839 178.499 176.600 0.100 0.000 0.982 44 E CA 1.624 58.097 56.400 0.123 0.000 0.803 44 E CB -0.774 28.964 29.700 0.063 0.000 0.755 44 E HN 0.667 nan 8.360 nan 0.000 0.453 45 T N -2.245 112.330 114.554 0.034 0.000 3.496 45 T HA 0.412 4.762 4.350 -0.000 0.000 0.253 45 T C 0.943 175.614 174.700 -0.048 0.000 1.134 45 T CA 0.372 62.458 62.100 -0.022 0.000 0.993 45 T CB 0.436 69.251 68.868 -0.089 0.000 1.018 45 T HN 0.328 nan 8.240 nan 0.000 0.571 46 A N -0.583 122.262 122.820 0.043 0.000 2.644 46 A HA 0.570 4.890 4.320 -0.000 0.000 0.193 46 A C 0.919 178.391 177.584 -0.187 0.000 1.464 46 A CA -0.388 51.655 52.037 0.010 0.000 1.095 46 A CB 0.159 19.145 19.000 -0.023 0.000 1.405 46 A HN 0.460 nan 8.150 nan 0.000 0.558 47 F N -0.148 119.824 119.950 0.038 0.000 2.817 47 F HA 0.326 4.853 4.527 -0.000 0.000 0.333 47 F C 0.118 175.916 175.800 -0.004 0.000 1.085 47 F CA -0.247 57.762 58.000 0.016 0.000 1.170 47 F CB 0.730 39.732 39.000 0.003 0.000 1.066 47 F HN -0.095 nan 8.300 nan 0.000 0.564 48 K N 1.193 121.684 120.400 0.152 0.000 4.007 48 K HA -0.107 4.213 4.320 -0.000 0.000 0.279 48 K C -0.917 175.728 176.600 0.076 0.000 0.919 48 K CA 0.746 57.084 56.287 0.084 0.000 0.800 48 K CB -1.565 30.965 32.500 0.051 0.000 1.572 48 K HN 0.232 nan 8.250 nan 0.000 0.443 49 V N -3.073 116.885 119.914 0.073 0.000 3.120 49 V HA 0.571 4.691 4.120 -0.000 0.000 0.303 49 V C -0.263 175.847 176.094 0.027 0.000 1.238 49 V CA -1.276 61.044 62.300 0.033 0.000 1.008 49 V CB 2.434 34.255 31.823 -0.005 0.000 1.064 49 V HN 0.279 nan 8.190 nan 0.000 0.434 50 K N 1.465 121.874 120.400 0.016 0.000 2.143 50 K HA 0.768 5.088 4.320 -0.000 0.000 0.272 50 K C -1.217 175.392 176.600 0.014 0.000 1.001 50 K CA -0.573 55.725 56.287 0.018 0.000 0.915 50 K CB 1.855 34.365 32.500 0.016 0.000 1.047 50 K HN 0.716 nan 8.250 nan 0.000 0.458 51 V N 4.954 124.879 119.914 0.019 0.000 2.398 51 V HA 0.133 4.253 4.120 -0.000 0.000 0.286 51 V C 0.711 176.817 176.094 0.019 0.000 1.026 51 V CA -0.575 61.737 62.300 0.019 0.000 0.868 51 V CB 1.533 33.372 31.823 0.026 0.000 0.982 51 V HN 0.739 nan 8.190 nan 0.000 0.443 52 V N 3.127 123.052 119.914 0.019 0.000 3.431 52 V HA 0.246 4.366 4.120 -0.000 0.000 0.253 52 V C 0.390 176.492 176.094 0.013 0.000 1.184 52 V CA 0.552 62.861 62.300 0.015 0.000 1.104 52 V CB 0.015 31.847 31.823 0.015 0.000 0.799 52 V HN 0.850 nan 8.190 nan 0.000 0.462 53 K N 0.270 120.678 120.400 0.013 0.000 2.546 53 K HA 0.643 4.963 4.320 -0.000 0.000 0.264 53 K C -1.909 174.697 176.600 0.010 0.000 0.937 53 K CA -0.429 55.864 56.287 0.009 0.000 0.833 53 K CB 2.472 34.974 32.500 0.003 0.000 1.378 53 K HN -0.168 nan 8.250 nan 0.000 0.432 54 V N 3.592 123.513 119.914 0.011 0.000 2.686 54 V HA 0.571 4.691 4.120 -0.000 0.000 0.306 54 V C -1.240 174.860 176.094 0.011 0.000 1.065 54 V CA -0.932 61.377 62.300 0.016 0.000 0.894 54 V CB 2.146 33.989 31.823 0.033 0.000 1.004 54 V HN 0.845 nan 8.190 nan 0.000 0.424 55 N N 2.128 120.830 118.700 0.003 0.000 2.284 55 N HA 0.710 5.450 4.740 -0.000 0.000 0.300 55 N C -0.449 175.069 175.510 0.015 0.000 1.047 55 N CA -0.421 52.630 53.050 0.001 0.000 0.821 55 N CB 2.633 41.107 38.487 -0.021 0.000 1.337 55 N HN 0.868 nan 8.380 nan 0.000 0.482 56 T N -0.843 113.732 114.554 0.034 0.000 2.924 56 T HA 0.824 5.174 4.350 -0.000 0.000 0.291 56 T C -0.766 173.983 174.700 0.080 0.000 1.045 56 T CA -0.766 61.375 62.100 0.068 0.000 1.015 56 T CB 1.412 70.340 68.868 0.099 0.000 1.103 56 T HN 0.327 nan 8.240 nan 0.000 0.496 57 L N -1.151 120.156 121.223 0.139 0.000 2.703 57 L HA 0.444 4.784 4.340 -0.000 0.000 0.257 57 L C -1.211 175.825 176.870 0.277 0.000 0.923 57 L CA -0.829 54.107 54.840 0.160 0.000 0.936 57 L CB -0.039 42.061 42.059 0.069 0.000 1.482 57 L HN 0.996 nan 8.230 nan 0.000 0.432 58 H N 1.354 120.454 119.070 0.048 0.000 2.551 58 H HA 0.643 5.199 4.556 -0.000 0.000 0.358 58 H C -0.544 174.833 175.328 0.082 0.000 1.151 58 H CA -0.729 55.358 56.048 0.065 0.000 1.374 58 H CB 2.706 32.490 29.762 0.037 0.000 1.473 58 H HN 0.462 nan 8.280 nan 0.000 0.574 59 V N 3.538 123.571 119.914 0.197 0.000 2.284 59 V HA 0.068 4.188 4.120 -0.000 0.000 0.274 59 V C 0.259 176.406 176.094 0.089 0.000 1.023 59 V CA -0.696 61.699 62.300 0.158 0.000 0.808 59 V CB 0.627 32.587 31.823 0.228 0.000 1.035 59 V HN 0.603 nan 8.190 nan 0.000 0.445 60 R N 4.052 124.602 120.500 0.084 0.000 2.561 60 R HA 0.164 4.504 4.340 -0.000 0.000 0.347 60 R C 0.857 177.173 176.300 0.026 0.000 0.916 60 R CA 0.575 56.706 56.100 0.052 0.000 1.063 60 R CB -0.107 30.220 30.300 0.045 0.000 0.916 60 R HN 0.812 nan 8.270 nan 0.000 0.410 61 G N 4.730 113.531 108.800 0.002 0.000 2.353 61 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.239 61 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.239 61 G C -0.527 174.367 174.900 -0.010 0.000 1.295 61 G CA -0.567 44.520 45.100 -0.022 0.000 0.884 61 G HN 0.604 nan 8.290 nan 0.000 0.537 62 K N 1.272 121.665 120.400 -0.013 0.000 2.326 62 K HA 0.120 4.440 4.320 -0.000 0.000 0.275 62 K C 0.319 176.915 176.600 -0.006 0.000 1.018 62 K CA -0.097 56.187 56.287 -0.004 0.000 0.962 62 K CB 1.222 33.720 32.500 -0.003 0.000 0.953 62 K HN 0.710 nan 8.250 nan 0.000 0.475 63 K N 2.402 122.802 120.400 0.000 0.000 2.263 63 K HA 0.297 4.617 4.320 -0.000 0.000 0.272 63 K C -0.317 176.286 176.600 0.005 0.000 1.033 63 K CA -0.909 55.380 56.287 0.002 0.000 0.884 63 K CB 1.081 33.584 32.500 0.005 0.000 1.107 63 K HN 0.142 nan 8.250 nan 0.000 0.460 64 K N 2.169 122.572 120.400 0.006 0.000 2.450 64 K HA 0.497 4.817 4.320 -0.000 0.000 0.248 64 K C -0.720 175.892 176.600 0.021 0.000 1.056 64 K CA -0.961 55.333 56.287 0.011 0.000 0.974 64 K CB 1.327 33.832 32.500 0.007 0.000 1.334 64 K HN 0.758 nan 8.250 nan 0.000 0.516 65 R N 0.462 120.978 120.500 0.027 0.000 2.647 65 R HA 0.281 4.621 4.340 -0.000 0.000 0.260 65 R C -1.839 174.492 176.300 0.052 0.000 1.154 65 R CA -0.396 55.731 56.100 0.044 0.000 1.029 65 R CB 0.821 31.139 30.300 0.030 0.000 1.262 65 R HN 0.586 nan 8.270 nan 0.000 0.437 66 L N 5.298 126.573 121.223 0.087 0.000 2.322 66 L HA 0.642 4.982 4.340 -0.000 0.000 0.281 66 L C 0.732 177.688 176.870 0.144 0.000 1.014 66 L CA 0.791 55.688 54.840 0.095 0.000 0.815 66 L CB 1.397 43.509 42.059 0.088 0.000 1.247 66 L HN 1.006 nan 8.230 nan 0.000 0.421 67 G N 4.827 113.680 108.800 0.088 0.000 2.614 67 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.303 67 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.303 67 G C 0.476 175.354 174.900 -0.037 0.000 1.270 67 G CA 0.818 45.950 45.100 0.053 0.000 0.988 67 G HN 1.024 nan 8.290 nan 0.000 0.551 68 R N -0.716 119.657 120.500 -0.213 0.000 2.299 68 R HA 0.299 4.639 4.340 -0.000 0.000 0.197 68 R C 0.620 176.708 176.300 -0.353 0.000 0.971 68 R CA 0.819 56.730 56.100 -0.315 0.000 1.030 68 R CB -0.225 29.830 30.300 -0.409 0.000 0.932 68 R HN 0.474 nan 8.270 nan 0.000 0.477 69 Y N 1.747 122.046 120.300 -0.003 0.000 2.613 69 Y HA 0.203 4.753 4.550 -0.000 0.000 0.354 69 Y C 0.252 176.149 175.900 -0.004 0.000 1.063 69 Y CA -0.924 57.174 58.100 -0.004 0.000 1.384 69 Y CB 0.276 38.733 38.460 -0.004 0.000 1.199 69 Y HN 0.037 nan 8.280 nan 0.000 0.517 70 L N 3.625 124.901 121.223 0.087 0.000 2.349 70 L HA 0.737 5.077 4.340 -0.000 0.000 0.275 70 L C 0.475 177.383 176.870 0.062 0.000 1.115 70 L CA 0.279 55.152 54.840 0.055 0.000 0.820 70 L CB 0.579 42.651 42.059 0.021 0.000 1.135 70 L HN 0.797 nan 8.230 nan 0.000 0.445 71 G N 3.592 112.419 108.800 0.045 0.000 2.815 71 G HA2 0.608 4.568 3.960 -0.000 0.000 0.305 71 G HA3 0.608 4.568 3.960 -0.000 0.000 0.305 71 G C -1.916 172.994 174.900 0.016 0.000 1.277 71 G CA -0.689 44.430 45.100 0.032 0.000 0.795 71 G HN 0.505 nan 8.290 nan 0.000 0.528 72 K N -0.266 120.137 120.400 0.006 0.000 2.546 72 K HA 0.527 4.847 4.320 -0.000 0.000 0.264 72 K C -0.690 175.901 176.600 -0.015 0.000 0.937 72 K CA -0.779 55.506 56.287 -0.003 0.000 0.833 72 K CB 2.808 35.307 32.500 -0.002 0.000 1.378 72 K HN 0.436 nan 8.250 nan 0.000 0.432 73 R N 1.767 122.253 120.500 -0.024 0.000 2.560 73 R HA 0.342 4.682 4.340 -0.000 0.000 0.270 73 R C -2.012 174.257 176.300 -0.051 0.000 1.074 73 R CA -1.653 54.422 56.100 -0.043 0.000 1.140 73 R CB 0.165 30.432 30.300 -0.055 0.000 1.073 73 R HN 0.497 nan 8.270 nan 0.000 0.527 74 P HA 0.035 nan 4.420 nan 0.000 0.272 74 P C -1.092 176.154 177.300 -0.090 0.000 1.240 74 P CA -0.120 62.935 63.100 -0.076 0.000 0.791 74 P CB 0.535 32.182 31.700 -0.090 0.000 0.978 75 D N 0.677 121.030 120.400 -0.079 0.000 2.225 75 D HA 0.472 5.112 4.640 -0.000 0.000 0.249 75 D C 0.115 176.341 176.300 -0.123 0.000 1.052 75 D CA -0.012 53.943 54.000 -0.075 0.000 0.909 75 D CB 0.658 41.432 40.800 -0.044 0.000 1.186 75 D HN 0.232 nan 8.370 nan 0.000 0.431 76 R N 0.544 120.980 120.500 -0.108 0.000 2.808 76 R HA 0.517 4.857 4.340 -0.000 0.000 0.272 76 R C -0.803 175.491 176.300 -0.011 0.000 0.995 76 R CA -1.043 55.002 56.100 -0.091 0.000 0.917 76 R CB 1.597 31.780 30.300 -0.194 0.000 1.217 76 R HN 0.169 nan 8.270 nan 0.000 0.471 77 K N 1.456 121.868 120.400 0.020 0.000 2.339 77 K HA 0.273 4.593 4.320 -0.000 0.000 0.264 77 K C -0.985 175.757 176.600 0.236 0.000 0.986 77 K CA -0.569 55.730 56.287 0.019 0.000 0.866 77 K CB 1.082 33.507 32.500 -0.125 0.000 1.103 77 K HN 0.434 nan 8.250 nan 0.000 0.441 78 K N 2.595 123.117 120.400 0.203 0.000 2.143 78 K HA 0.565 4.885 4.320 -0.000 0.000 0.272 78 K C -1.551 175.060 176.600 0.018 0.000 1.001 78 K CA -0.536 55.767 56.287 0.025 0.000 0.915 78 K CB 1.442 33.860 32.500 -0.137 0.000 1.047 78 K HN 0.642 nan 8.250 nan 0.000 0.458 79 A N 5.211 128.030 122.820 -0.002 0.000 2.429 79 A HA 0.408 4.728 4.320 -0.000 0.000 0.289 79 A C -0.818 176.749 177.584 -0.029 0.000 1.043 79 A CA -0.921 51.135 52.037 0.032 0.000 0.722 79 A CB 0.467 19.537 19.000 0.118 0.000 1.243 79 A HN 0.845 nan 8.150 nan 0.000 0.415 80 I N 1.150 121.673 120.570 -0.078 0.000 2.392 80 I HA 0.847 5.017 4.170 -0.000 0.000 0.295 80 I C -0.378 175.691 176.117 -0.079 0.000 0.985 80 I CA -0.889 60.324 61.300 -0.146 0.000 1.221 80 I CB 1.743 39.647 38.000 -0.161 0.000 1.366 80 I HN 0.451 nan 8.210 nan 0.000 0.467 81 V N 2.672 122.528 119.914 -0.097 0.000 2.815 81 V HA 0.614 4.734 4.120 -0.000 0.000 0.314 81 V C -0.490 175.605 176.094 0.002 0.000 1.064 81 V CA -0.669 61.616 62.300 -0.024 0.000 0.952 81 V CB 1.462 33.289 31.823 0.006 0.000 1.020 81 V HN 0.909 nan 8.190 nan 0.000 0.439 82 Q N 2.207 122.018 119.800 0.018 0.000 2.322 82 Q HA 0.660 5.000 4.340 -0.000 0.000 0.265 82 Q C -0.929 175.097 176.000 0.043 0.000 0.985 82 Q CA -0.535 55.289 55.803 0.036 0.000 0.849 82 Q CB 1.782 30.530 28.738 0.017 0.000 1.274 82 Q HN 1.057 nan 8.270 nan 0.000 0.449 83 V N 1.867 121.824 119.914 0.071 0.000 2.435 83 V HA 0.888 5.008 4.120 -0.000 0.000 0.290 83 V C 0.341 176.461 176.094 0.044 0.000 1.030 83 V CA -1.025 61.300 62.300 0.043 0.000 0.881 83 V CB 0.760 32.593 31.823 0.017 0.000 0.983 83 V HN 0.977 nan 8.190 nan 0.000 0.445 84 A N 6.664 129.501 122.820 0.027 0.000 2.632 84 A HA 0.213 4.533 4.320 -0.000 0.000 0.231 84 A C -1.450 176.152 177.584 0.031 0.000 1.027 84 A CA -0.038 52.014 52.037 0.025 0.000 0.759 84 A CB -0.743 18.268 19.000 0.018 0.000 0.939 84 A HN 0.900 nan 8.150 nan 0.000 0.505 85 P HA 0.114 nan 4.420 nan 0.000 0.261 85 P C 1.046 178.363 177.300 0.028 0.000 1.173 85 P CA 1.472 64.589 63.100 0.029 0.000 0.760 85 P CB 0.550 32.262 31.700 0.020 0.000 0.783 86 G N 1.861 110.682 108.800 0.035 0.000 2.358 86 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.224 86 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.224 86 G C 0.308 175.230 174.900 0.036 0.000 1.073 86 G CA -0.323 44.796 45.100 0.031 0.000 0.635 86 G HN 0.578 nan 8.290 nan 0.000 0.509 87 Q N 0.847 120.668 119.800 0.035 0.000 2.540 87 Q HA 0.489 4.829 4.340 -0.000 0.000 0.256 87 Q C 0.336 176.360 176.000 0.042 0.000 1.084 87 Q CA 0.970 56.787 55.803 0.023 0.000 0.956 87 Q CB 0.904 29.647 28.738 0.009 0.000 1.303 87 Q HN 0.786 nan 8.270 nan 0.000 0.509 88 K N 0.556 120.949 120.400 -0.012 0.000 2.584 88 K HA 0.184 4.504 4.320 -0.000 0.000 0.260 88 K C -1.437 175.064 176.600 -0.166 0.000 0.949 88 K CA -0.493 55.791 56.287 -0.005 0.000 0.888 88 K CB 0.882 33.429 32.500 0.078 0.000 1.330 88 K HN 0.385 nan 8.250 nan 0.000 0.432 89 I N 4.711 124.971 120.570 -0.517 0.000 2.379 89 I HA 0.057 4.227 4.170 -0.000 0.000 0.290 89 I C 1.453 177.504 176.117 -0.110 0.000 1.063 89 I CA 0.112 61.169 61.300 -0.406 0.000 1.351 89 I CB 1.115 38.613 38.000 -0.836 0.000 1.410 89 I HN 0.809 nan 8.210 nan 0.000 0.505 90 E N 5.065 125.260 120.200 -0.008 0.000 2.051 90 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 90 E C 2.082 178.701 176.600 0.032 0.000 0.991 90 E CA 1.447 57.853 56.400 0.011 0.000 0.799 90 E CB 0.124 29.836 29.700 0.020 0.000 0.748 90 E HN 0.759 nan 8.360 nan 0.000 0.449 91 A N 1.589 124.470 122.820 0.100 0.000 1.881 91 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 91 A C 2.274 179.930 177.584 0.121 0.000 1.215 91 A CA 1.698 53.820 52.037 0.141 0.000 0.648 91 A CB -1.002 18.163 19.000 0.276 0.000 0.832 91 A HN 0.254 nan 8.150 nan 0.000 0.455 92 L N -0.287 121.010 121.223 0.123 0.000 2.675 92 L HA -0.028 4.312 4.340 -0.000 0.000 0.238 92 L C 1.885 178.594 176.870 -0.269 0.000 1.155 92 L CA 0.129 54.998 54.840 0.048 0.000 0.881 92 L CB -0.311 41.843 42.059 0.159 0.000 1.008 92 L HN 0.334 nan 8.230 nan 0.000 0.443 93 E N 0.282 120.378 120.200 -0.174 0.000 2.230 93 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 93 E C 2.037 178.569 176.600 -0.114 0.000 0.987 93 E CA 0.899 57.170 56.400 -0.214 0.000 0.841 93 E CB 0.116 29.752 29.700 -0.106 0.000 0.783 93 E HN 0.457 nan 8.360 nan 0.000 0.481 94 G N 0.850 109.622 108.800 -0.047 0.000 2.425 94 G HA2 0.246 4.206 3.960 -0.000 0.000 0.213 94 G HA3 0.246 4.206 3.960 -0.000 0.000 0.213 94 G C 0.760 175.641 174.900 -0.032 0.000 1.201 94 G CA 1.665 46.750 45.100 -0.025 0.000 0.799 94 G HN 0.378 nan 8.290 nan 0.000 0.534 95 L N 0.000 121.235 121.223 0.020 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502