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 2h6z_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDDIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.667 174.600 0.111 0.000 1.055 1 S CA 0.000 58.397 58.200 0.328 0.000 1.107 1 S CB 0.000 63.328 63.200 0.213 0.000 0.593 2 D N 1.420 121.857 120.400 0.061 0.000 3.208 2 D HA 0.258 4.899 4.640 0.002 0.000 0.281 2 D C 1.703 178.008 176.300 0.009 0.000 1.328 2 D CA 0.457 54.473 54.000 0.028 0.000 1.102 2 D CB 0.640 41.448 40.800 0.013 0.000 1.267 2 D HN 0.182 nan 8.370 nan 0.000 0.405 3 K N -0.539 119.855 120.400 -0.010 0.000 2.352 3 K HA 0.375 4.696 4.320 0.002 0.000 0.194 3 K C 0.567 177.124 176.600 -0.071 0.000 1.038 3 K CA -0.174 56.096 56.287 -0.030 0.000 1.023 3 K CB 0.100 32.587 32.500 -0.023 0.000 0.840 3 K HN 0.243 nan 8.250 nan 0.000 0.519 4 I N 1.910 122.416 120.570 -0.107 0.000 2.396 4 I HA 0.247 4.418 4.170 0.002 0.000 0.289 4 I C 0.188 176.091 176.117 -0.356 0.000 1.056 4 I CA -0.287 60.869 61.300 -0.240 0.000 1.365 4 I CB 0.825 38.640 38.000 -0.308 0.000 1.407 4 I HN 0.059 nan 8.210 nan 0.000 0.509 5 I N 6.450 126.843 120.570 -0.295 0.000 2.436 5 I HA 0.052 4.223 4.170 0.002 0.000 0.289 5 I C 0.259 176.178 176.117 -0.329 0.000 1.083 5 I CA -0.265 60.895 61.300 -0.233 0.000 1.372 5 I CB -0.077 37.831 38.000 -0.154 0.000 1.408 5 I HN 0.440 nan 8.210 nan 0.000 0.516 6 H N 7.763 126.834 119.070 0.001 0.000 2.911 6 H HA 0.333 4.889 4.556 0.000 0.000 0.273 6 H C -0.052 175.302 175.328 0.042 0.000 1.157 6 H CA -0.336 55.736 56.048 0.039 0.000 1.402 6 H CB 0.479 30.270 29.762 0.049 0.000 1.463 6 H HN 0.427 nan 8.280 nan 0.000 0.475 7 L N 2.716 124.001 121.223 0.103 0.000 2.418 7 L HA 0.220 4.561 4.340 0.002 0.000 0.265 7 L C 1.204 178.160 176.870 0.144 0.000 1.143 7 L CA -0.244 54.659 54.840 0.105 0.000 0.809 7 L CB 1.005 43.136 42.059 0.120 0.000 1.124 7 L HN 0.586 nan 8.230 nan 0.000 0.456 8 T N -3.924 110.716 114.554 0.144 0.000 2.888 8 T HA 0.275 4.627 4.350 0.002 0.000 0.288 8 T C 0.354 175.151 174.700 0.161 0.000 1.063 8 T CA -0.815 61.362 62.100 0.127 0.000 1.010 8 T CB 1.641 70.563 68.868 0.090 0.000 1.214 8 T HN 0.432 nan 8.240 nan 0.000 0.533 9 D N 0.374 120.841 120.400 0.111 0.000 2.178 9 D HA -0.059 4.582 4.640 0.002 0.000 0.202 9 D C 1.313 177.690 176.300 0.128 0.000 0.974 9 D CA 1.134 55.196 54.000 0.104 0.000 0.841 9 D CB -0.084 40.746 40.800 0.050 0.000 0.953 9 D HN 0.557 nan 8.370 nan 0.000 0.478 10 D N -0.349 120.112 120.400 0.101 0.000 2.234 10 D HA -0.072 4.569 4.640 0.002 0.000 0.205 10 D C 1.938 178.295 176.300 0.095 0.000 0.962 10 D CA 0.685 54.737 54.000 0.087 0.000 0.855 10 D CB -0.100 40.735 40.800 0.059 0.000 0.951 10 D HN 0.184 nan 8.370 nan 0.000 0.500 11 S N -0.815 114.949 115.700 0.107 0.000 2.575 11 S HA 0.012 4.484 4.470 0.002 0.000 0.215 11 S C 1.642 176.288 174.600 0.077 0.000 0.966 11 S CA -0.463 57.781 58.200 0.073 0.000 0.911 11 S CB -0.345 62.888 63.200 0.054 0.000 0.780 11 S HN 0.082 nan 8.310 nan 0.000 0.514 12 F N 2.833 122.785 119.950 0.004 0.000 2.146 12 F HA 0.013 4.542 4.527 0.002 0.000 0.298 12 F C 1.953 177.737 175.800 -0.028 0.000 1.096 12 F CA 1.729 59.721 58.000 -0.013 0.000 1.275 12 F CB -0.510 38.517 39.000 0.045 0.000 1.008 12 F HN 0.326 nan 8.300 nan 0.000 0.480 13 D N -0.822 119.660 120.400 0.137 0.000 2.087 13 D HA -0.199 4.442 4.640 0.002 0.000 0.192 13 D C 2.112 178.372 176.300 -0.068 0.000 0.993 13 D CA 2.343 56.374 54.000 0.051 0.000 0.828 13 D CB -0.353 40.503 40.800 0.093 0.000 0.968 13 D HN 0.229 nan 8.370 nan 0.000 0.448 14 T N -0.096 114.428 114.554 -0.050 0.000 2.684 14 T HA -0.139 4.212 4.350 0.002 0.000 0.267 14 T C 1.262 175.884 174.700 -0.130 0.000 1.036 14 T CA 1.596 63.655 62.100 -0.067 0.000 1.148 14 T CB -0.418 68.429 68.868 -0.035 0.000 0.863 14 T HN 0.178 nan 8.240 nan 0.000 0.436 15 D N 0.069 120.360 120.400 -0.182 0.000 2.149 15 D HA 0.007 4.648 4.640 0.002 0.000 0.201 15 D C 2.077 178.164 176.300 -0.354 0.000 0.972 15 D CA 0.657 54.519 54.000 -0.230 0.000 0.835 15 D CB -0.050 40.619 40.800 -0.218 0.000 0.966 15 D HN 0.270 nan 8.370 nan 0.000 0.476 16 V N -0.127 119.453 119.914 -0.556 0.000 2.840 16 V HA 0.061 4.182 4.120 0.002 0.000 0.234 16 V C 2.312 178.106 176.094 -0.499 0.000 1.159 16 V CA 0.166 62.009 62.300 -0.761 0.000 1.194 16 V CB -0.142 30.725 31.823 -1.594 0.000 0.971 16 V HN 0.061 nan 8.190 nan 0.000 0.494 17 L N -0.019 120.973 121.223 -0.385 0.000 2.217 17 L HA 0.003 4.345 4.340 0.002 0.000 0.211 17 L C 2.020 178.857 176.870 -0.057 0.000 1.107 17 L CA 1.109 55.879 54.840 -0.116 0.000 0.783 17 L CB -0.409 41.666 42.059 0.026 0.000 0.919 17 L HN 0.276 nan 8.230 nan 0.000 0.442 18 K N 0.254 120.602 120.400 -0.087 0.000 2.358 18 K HA 0.293 4.615 4.320 0.002 0.000 0.197 18 K C 0.535 177.101 176.600 -0.056 0.000 1.025 18 K CA 0.019 56.278 56.287 -0.048 0.000 1.104 18 K CB 0.603 33.082 32.500 -0.036 0.000 0.855 18 K HN 0.070 nan 8.250 nan 0.000 0.531 19 A N 1.986 124.754 122.820 -0.087 0.000 2.450 19 A HA 0.035 4.357 4.320 0.002 0.000 0.255 19 A C 0.075 177.634 177.584 -0.041 0.000 1.096 19 A CA -0.120 51.872 52.037 -0.075 0.000 0.778 19 A CB 0.093 19.027 19.000 -0.110 0.000 1.031 19 A HN 0.035 nan 8.150 nan 0.000 0.494 20 D N 1.979 122.362 120.400 -0.030 0.000 2.767 20 D HA 0.431 5.072 4.640 0.002 0.000 0.231 20 D C 0.702 176.994 176.300 -0.013 0.000 1.105 20 D CA 1.618 55.609 54.000 -0.015 0.000 1.024 20 D CB -0.542 40.251 40.800 -0.012 0.000 1.123 20 D HN 0.882 nan 8.370 nan 0.000 0.470 21 G N -0.260 108.534 108.800 -0.011 0.000 2.368 21 G HA2 0.415 4.376 3.960 0.002 0.000 0.269 21 G HA3 0.415 4.376 3.960 0.002 0.000 0.269 21 G C -1.386 173.516 174.900 0.002 0.000 1.291 21 G CA -0.189 44.908 45.100 -0.004 0.000 0.903 21 G HN 0.357 nan 8.290 nan 0.000 0.483 22 A N -0.048 122.774 122.820 0.004 0.000 2.301 22 A HA 0.726 5.047 4.320 0.002 0.000 0.298 22 A C -0.195 177.390 177.584 0.003 0.000 1.185 22 A CA -0.302 51.745 52.037 0.016 0.000 0.830 22 A CB 0.153 19.156 19.000 0.005 0.000 1.112 22 A HN 0.809 nan 8.150 nan 0.000 0.508 23 I N 3.311 123.901 120.570 0.034 0.000 2.466 23 I HA 0.241 4.413 4.170 0.002 0.000 0.289 23 I C -0.578 175.583 176.117 0.073 0.000 1.026 23 I CA -0.275 61.016 61.300 -0.015 0.000 1.078 23 I CB 1.620 39.529 38.000 -0.152 0.000 1.249 23 I HN 0.562 nan 8.210 nan 0.000 0.429 24 L N 7.018 128.248 121.223 0.012 0.000 2.282 24 L HA 0.383 4.724 4.340 0.002 0.000 0.287 24 L C -0.544 176.320 176.870 -0.011 0.000 1.075 24 L CA -0.412 54.452 54.840 0.039 0.000 0.839 24 L CB 1.127 43.174 42.059 -0.020 0.000 1.219 24 L HN 0.302 nan 8.230 nan 0.000 0.434 25 V N 3.642 123.582 119.914 0.043 0.000 2.465 25 V HA 0.178 4.300 4.120 0.002 0.000 0.279 25 V C -0.133 175.865 176.094 -0.159 0.000 1.045 25 V CA -0.584 61.642 62.300 -0.123 0.000 0.938 25 V CB 1.789 33.504 31.823 -0.179 0.000 0.986 25 V HN 0.632 nan 8.190 nan 0.000 0.467 26 D N 3.628 123.902 120.400 -0.210 0.000 2.414 26 D HA 0.400 5.042 4.640 0.002 0.000 0.232 26 D C -0.911 175.356 176.300 -0.055 0.000 1.070 26 D CA -0.313 53.629 54.000 -0.098 0.000 0.839 26 D CB 0.608 41.342 40.800 -0.110 0.000 1.079 26 D HN 0.238 nan 8.370 nan 0.000 0.521 27 F N 5.202 125.269 119.950 0.195 0.000 2.411 27 F HA 0.482 5.011 4.527 0.003 0.000 0.355 27 F C 0.147 176.069 175.800 0.203 0.000 1.117 27 F CA -0.442 57.667 58.000 0.182 0.000 1.139 27 F CB 0.633 39.694 39.000 0.101 0.000 1.120 27 F HN 0.317 nan 8.300 nan 0.000 0.493 28 W N 2.091 123.431 121.300 0.066 0.000 3.005 28 W HA 0.850 5.510 4.660 0.000 0.000 0.343 28 W C -2.145 174.271 176.519 -0.172 0.000 1.243 28 W CA -1.782 55.513 57.345 -0.084 0.000 1.186 28 W CB 1.261 30.663 29.460 -0.097 0.000 1.453 28 W HN 0.706 nan 8.180 nan 0.000 0.575 29 A N 0.793 123.314 122.820 -0.499 0.000 2.572 29 A HA 0.476 4.797 4.320 0.002 0.000 0.295 29 A C 0.293 177.481 177.584 -0.660 0.000 1.072 29 A CA -0.006 51.467 52.037 -0.940 0.000 0.691 29 A CB 2.060 20.319 19.000 -1.235 0.000 1.291 29 A HN 0.720 nan 8.150 nan 0.000 0.404 30 E N 0.865 120.740 120.200 -0.542 0.000 2.153 30 E HA -0.140 4.211 4.350 0.002 0.000 0.194 30 E C 1.473 178.064 176.600 -0.013 0.000 0.988 30 E CA 2.505 58.862 56.400 -0.071 0.000 0.811 30 E CB -0.092 29.609 29.700 0.002 0.000 0.746 30 E HN 0.787 nan 8.360 nan 0.000 0.466 31 W N -0.307 121.025 121.300 0.054 0.000 2.800 31 W HA 0.144 4.806 4.660 0.003 0.000 0.249 31 W C 0.321 176.880 176.519 0.066 0.000 1.294 31 W CA -0.018 57.356 57.345 0.049 0.000 1.402 31 W CB -1.318 28.153 29.460 0.018 0.000 1.126 31 W HN 0.108 nan 8.180 nan 0.000 0.652 32 C N 3.952 123.098 119.300 -0.256 0.000 2.322 32 C HA 0.563 5.025 4.460 0.002 0.000 0.343 32 C C 2.152 177.142 174.990 0.001 0.000 1.190 32 C CA 0.422 59.325 59.018 -0.191 0.000 1.704 32 C CB -0.186 27.180 27.740 -0.624 0.000 2.293 32 C HN 0.455 nan 8.230 nan 0.000 0.523 33 G N 6.787 115.639 108.800 0.087 0.000 2.480 33 G HA2 -0.111 3.850 3.960 0.002 0.000 0.216 33 G HA3 -0.111 3.850 3.960 0.002 0.000 0.216 33 G C -0.594 174.326 174.900 0.034 0.000 1.200 33 G CA 1.172 46.312 45.100 0.067 0.000 0.782 33 G HN 0.635 nan 8.290 nan 0.000 0.554 34 P HA -0.083 nan 4.420 nan 0.000 0.216 34 P C 1.947 179.242 177.300 -0.008 0.000 1.150 34 P CA 1.260 64.367 63.100 0.011 0.000 0.843 34 P CB -0.204 31.508 31.700 0.019 0.000 0.787 35 C N -0.292 119.006 119.300 -0.003 0.000 2.413 35 C HA -0.139 4.322 4.460 0.002 0.000 0.276 35 C C 2.454 177.409 174.990 -0.059 0.000 1.236 35 C CA 0.944 59.963 59.018 0.001 0.000 1.735 35 C CB -1.497 26.309 27.740 0.110 0.000 2.031 35 C HN 0.300 nan 8.230 nan 0.000 0.474 36 K N 0.176 120.562 120.400 -0.025 0.000 2.217 36 K HA -0.009 4.312 4.320 0.002 0.000 0.202 36 K C 2.025 178.588 176.600 -0.061 0.000 1.051 36 K CA 1.078 57.332 56.287 -0.054 0.000 0.952 36 K CB -0.205 32.296 32.500 0.002 0.000 0.736 36 K HN 0.543 nan 8.250 nan 0.000 0.453 37 M N 0.605 120.182 119.600 -0.039 0.000 2.159 37 M HA -0.132 4.349 4.480 0.002 0.000 0.263 37 M C 2.151 178.417 176.300 -0.057 0.000 1.063 37 M CA 1.546 56.824 55.300 -0.036 0.000 1.110 37 M CB -0.301 32.287 32.600 -0.021 0.000 1.374 37 M HN 0.219 nan 8.290 nan 0.000 0.411 38 I N -3.197 117.327 120.570 -0.078 0.000 3.603 38 I HA 0.196 4.368 4.170 0.002 0.000 0.297 38 I C 2.277 178.314 176.117 -0.133 0.000 1.269 38 I CA 0.508 61.752 61.300 -0.093 0.000 1.361 38 I CB -0.487 37.460 38.000 -0.089 0.000 1.063 38 I HN 0.009 nan 8.210 nan 0.000 0.448 39 A N 3.200 125.913 122.820 -0.179 0.000 1.873 39 A HA -0.076 4.246 4.320 0.002 0.000 0.218 39 A C 0.449 177.945 177.584 -0.148 0.000 1.193 39 A CA 2.076 53.976 52.037 -0.228 0.000 0.629 39 A CB -2.201 16.624 19.000 -0.292 0.000 0.826 39 A HN 0.451 nan 8.150 nan 0.000 0.447 40 P HA -0.124 nan 4.420 nan 0.000 0.219 40 P C 1.378 178.643 177.300 -0.057 0.000 1.146 40 P CA 1.051 64.109 63.100 -0.070 0.000 0.808 40 P CB -0.172 31.498 31.700 -0.050 0.000 0.779 41 I N -0.983 119.550 120.570 -0.061 0.000 2.353 41 I HA -0.154 4.017 4.170 0.002 0.000 0.248 41 I C 2.553 178.642 176.117 -0.046 0.000 1.119 41 I CA 0.896 62.170 61.300 -0.042 0.000 1.417 41 I CB -0.495 37.481 38.000 -0.040 0.000 1.078 41 I HN -0.172 nan 8.210 nan 0.000 0.421 42 L N 0.153 121.326 121.223 -0.082 0.000 2.093 42 L HA -0.203 4.139 4.340 0.002 0.000 0.208 42 L C 2.090 178.917 176.870 -0.073 0.000 1.085 42 L CA 1.021 55.805 54.840 -0.093 0.000 0.755 42 L CB -0.700 41.270 42.059 -0.148 0.000 0.904 42 L HN 0.252 nan 8.230 nan 0.000 0.435 43 D N 0.208 120.564 120.400 -0.072 0.000 2.116 43 D HA -0.213 4.429 4.640 0.002 0.000 0.193 43 D C 1.764 178.054 176.300 -0.018 0.000 0.998 43 D CA 1.370 55.342 54.000 -0.047 0.000 0.836 43 D CB -0.207 40.566 40.800 -0.045 0.000 0.951 43 D HN 0.284 nan 8.370 nan 0.000 0.449 44 D N 0.091 120.486 120.400 -0.008 0.000 2.097 44 D HA -0.094 4.547 4.640 0.002 0.000 0.197 44 D C 2.215 178.551 176.300 0.060 0.000 0.984 44 D CA 0.286 54.297 54.000 0.019 0.000 0.826 44 D CB -0.110 40.701 40.800 0.019 0.000 0.973 44 D HN 0.110 nan 8.370 nan 0.000 0.460 45 I N 1.338 121.951 120.570 0.071 0.000 2.179 45 I HA -0.205 3.966 4.170 0.002 0.000 0.242 45 I C 2.503 178.720 176.117 0.168 0.000 1.088 45 I CA 0.726 62.120 61.300 0.157 0.000 1.357 45 I CB -1.366 36.643 38.000 0.014 0.000 1.051 45 I HN -0.122 nan 8.210 nan 0.000 0.409 46 A N 0.780 123.632 122.820 0.053 0.000 1.892 46 A HA -0.265 4.056 4.320 0.002 0.000 0.218 46 A C 1.992 179.608 177.584 0.054 0.000 1.188 46 A CA 2.382 54.439 52.037 0.033 0.000 0.631 46 A CB -0.787 18.201 19.000 -0.021 0.000 0.822 46 A HN 0.393 nan 8.150 nan 0.000 0.447 47 D N -0.406 120.019 120.400 0.042 0.000 2.097 47 D HA -0.106 4.536 4.640 0.002 0.000 0.195 47 D C 1.984 178.301 176.300 0.028 0.000 0.989 47 D CA 1.522 55.537 54.000 0.026 0.000 0.827 47 D CB -0.446 40.361 40.800 0.011 0.000 0.966 47 D HN 0.664 nan 8.370 nan 0.000 0.456 48 E N -0.789 119.442 120.200 0.052 0.000 2.204 48 E HA -0.126 4.225 4.350 0.002 0.000 0.194 48 E C 0.636 177.137 176.600 -0.164 0.000 0.989 48 E CA 0.582 56.955 56.400 -0.045 0.000 0.824 48 E CB -0.006 29.675 29.700 -0.032 0.000 0.756 48 E HN 0.436 nan 8.360 nan 0.000 0.477 49 Y N 1.145 121.435 120.300 -0.017 0.000 2.756 49 Y HA 0.166 4.717 4.550 0.002 0.000 0.300 49 Y C 0.090 175.978 175.900 -0.021 0.000 1.113 49 Y CA -0.462 57.628 58.100 -0.017 0.000 1.291 49 Y CB 0.285 38.737 38.460 -0.014 0.000 1.175 49 Y HN -0.143 nan 8.280 nan 0.000 0.534 50 Q N 0.236 120.073 119.800 0.061 0.000 2.263 50 Q HA 0.194 4.536 4.340 0.002 0.000 0.289 50 Q C 1.244 177.257 176.000 0.021 0.000 1.061 50 Q CA 1.316 57.137 55.803 0.030 0.000 0.927 50 Q CB 0.529 29.269 28.738 0.004 0.000 1.154 50 Q HN 0.773 nan 8.270 nan 0.000 0.378 51 G N 2.636 111.449 108.800 0.022 0.000 2.234 51 G HA2 -0.334 3.627 3.960 0.002 0.000 0.260 51 G HA3 -0.334 3.627 3.960 0.002 0.000 0.260 51 G C 0.802 175.718 174.900 0.026 0.000 0.987 51 G CA 0.590 45.698 45.100 0.014 0.000 0.625 51 G HN 0.603 nan 8.290 nan 0.000 0.532 52 K N -0.790 119.645 120.400 0.059 0.000 2.287 52 K HA 0.487 4.809 4.320 0.002 0.000 0.199 52 K C 0.710 177.354 176.600 0.074 0.000 1.061 52 K CA 1.297 57.636 56.287 0.086 0.000 0.976 52 K CB 0.328 32.930 32.500 0.169 0.000 0.898 52 K HN 0.754 nan 8.250 nan 0.000 0.492 53 L N -2.827 118.441 121.223 0.075 0.000 2.671 53 L HA 0.467 4.809 4.340 0.002 0.000 0.259 53 L C -1.242 175.631 176.870 0.005 0.000 1.021 53 L CA -0.792 54.062 54.840 0.022 0.000 0.871 53 L CB 1.793 43.846 42.059 -0.010 0.000 1.472 53 L HN -0.255 nan 8.230 nan 0.000 0.410 54 T N 0.578 115.114 114.554 -0.030 0.000 2.823 54 T HA 0.734 5.085 4.350 0.002 0.000 0.279 54 T C -0.423 174.230 174.700 -0.079 0.000 0.998 54 T CA -0.587 61.480 62.100 -0.054 0.000 0.994 54 T CB 1.839 70.663 68.868 -0.073 0.000 0.960 54 T HN 0.553 nan 8.240 nan 0.000 0.448 55 V N 2.318 122.177 119.914 -0.091 0.000 2.465 55 V HA 0.742 4.864 4.120 0.002 0.000 0.279 55 V C 0.267 176.264 176.094 -0.161 0.000 1.045 55 V CA -0.600 61.630 62.300 -0.118 0.000 0.938 55 V CB 0.916 32.670 31.823 -0.115 0.000 0.986 55 V HN 1.121 nan 8.190 nan 0.000 0.467 56 A N 5.119 127.835 122.820 -0.175 0.000 2.449 56 A HA 0.839 5.160 4.320 0.002 0.000 0.302 56 A C -0.707 176.770 177.584 -0.179 0.000 1.048 56 A CA -0.884 51.032 52.037 -0.201 0.000 0.708 56 A CB 1.545 20.414 19.000 -0.219 0.000 1.274 56 A HN 0.776 nan 8.150 nan 0.000 0.410 57 K N 0.798 121.112 120.400 -0.144 0.000 2.324 57 K HA 0.657 4.978 4.320 0.002 0.000 0.253 57 K C -1.632 175.057 176.600 0.148 0.000 0.932 57 K CA -0.415 55.864 56.287 -0.014 0.000 0.799 57 K CB 2.535 35.003 32.500 -0.053 0.000 1.154 57 K HN 0.554 nan 8.250 nan 0.000 0.425 58 L N 3.019 124.355 121.223 0.188 0.000 2.372 58 L HA 0.333 4.674 4.340 0.002 0.000 0.273 58 L C -0.928 175.996 176.870 0.090 0.000 0.989 58 L CA -0.568 54.361 54.840 0.149 0.000 0.841 58 L CB 1.239 43.329 42.059 0.053 0.000 1.225 58 L HN 0.591 nan 8.230 nan 0.000 0.414 59 N N 5.410 124.036 118.700 -0.124 0.000 2.420 59 N HA 0.079 4.821 4.740 0.002 0.000 0.262 59 N C 1.085 176.410 175.510 -0.308 0.000 1.144 59 N CA -0.117 52.519 53.050 -0.690 0.000 0.952 59 N CB 1.015 39.082 38.487 -0.700 0.000 1.081 59 N HN 0.857 nan 8.380 nan 0.000 0.480 60 I N 0.148 120.561 120.570 -0.261 0.000 3.444 60 I HA 0.035 4.206 4.170 0.002 0.000 0.287 60 I C 0.216 176.301 176.117 -0.054 0.000 1.302 60 I CA 0.572 61.835 61.300 -0.062 0.000 1.368 60 I CB 0.130 38.136 38.000 0.010 0.000 1.048 60 I HN 0.223 nan 8.210 nan 0.000 0.487 61 D N 1.092 121.425 120.400 -0.111 0.000 2.338 61 D HA -0.045 4.597 4.640 0.002 0.000 0.224 61 D C 2.075 178.349 176.300 -0.043 0.000 0.967 61 D CA 0.918 54.896 54.000 -0.037 0.000 0.896 61 D CB 0.121 40.920 40.800 -0.002 0.000 1.028 61 D HN 0.507 nan 8.370 nan 0.000 0.493 62 Q N 0.162 119.912 119.800 -0.083 0.000 2.269 62 Q HA 0.041 4.382 4.340 0.002 0.000 0.201 62 Q C -0.069 175.919 176.000 -0.020 0.000 0.946 62 Q CA 0.634 56.410 55.803 -0.046 0.000 0.877 62 Q CB 0.206 28.911 28.738 -0.055 0.000 0.963 62 Q HN 0.131 nan 8.270 nan 0.000 0.472 63 N N 0.999 119.686 118.700 -0.023 0.000 2.776 63 N HA 0.113 4.855 4.740 0.002 0.000 0.245 63 N C -2.289 173.224 175.510 0.006 0.000 1.121 63 N CA -1.076 51.978 53.050 0.007 0.000 0.852 63 N CB 1.483 39.992 38.487 0.036 0.000 1.142 63 N HN -0.005 nan 8.380 nan 0.000 0.514 64 P HA -0.009 nan 4.420 nan 0.000 0.227 64 P C 1.354 178.644 177.300 -0.016 0.000 1.161 64 P CA 0.677 63.774 63.100 -0.005 0.000 0.788 64 P CB 0.376 32.074 31.700 -0.004 0.000 0.822 65 G N 0.108 108.898 108.800 -0.016 0.000 2.404 65 G HA2 -0.180 3.781 3.960 0.002 0.000 0.215 65 G HA3 -0.180 3.781 3.960 0.002 0.000 0.215 65 G C 1.482 176.343 174.900 -0.065 0.000 1.174 65 G CA 1.213 46.293 45.100 -0.033 0.000 0.780 65 G HN 0.175 nan 8.290 nan 0.000 0.537 66 T N 1.650 116.161 114.554 -0.072 0.000 2.777 66 T HA 0.066 4.418 4.350 0.002 0.000 0.266 66 T C 2.817 177.452 174.700 -0.108 0.000 1.040 66 T CA 1.381 63.395 62.100 -0.142 0.000 1.141 66 T CB -0.318 68.376 68.868 -0.289 0.000 0.868 66 T HN 0.349 nan 8.240 nan 0.000 0.444 67 A N 2.160 124.907 122.820 -0.120 0.000 1.902 67 A HA -0.005 4.316 4.320 0.002 0.000 0.217 67 A C 0.137 177.586 177.584 -0.226 0.000 1.181 67 A CA 1.173 53.024 52.037 -0.310 0.000 0.623 67 A CB -1.603 17.234 19.000 -0.272 0.000 0.818 67 A HN 0.361 nan 8.150 nan 0.000 0.443 68 P HA -0.169 nan 4.420 nan 0.000 0.218 68 P C 0.962 178.153 177.300 -0.182 0.000 1.146 68 P CA 1.471 64.490 63.100 -0.135 0.000 0.813 68 P CB -0.105 31.534 31.700 -0.100 0.000 0.778 69 K N -1.886 118.357 120.400 -0.261 0.000 2.211 69 K HA -0.108 4.213 4.320 0.002 0.000 0.203 69 K C 0.927 177.143 176.600 -0.640 0.000 1.050 69 K CA 1.190 57.208 56.287 -0.449 0.000 0.945 69 K CB -0.316 31.841 32.500 -0.572 0.000 0.732 69 K HN 0.289 nan 8.250 nan 0.000 0.451 70 Y N -0.397 119.831 120.300 -0.119 0.000 2.584 70 Y HA 0.245 4.796 4.550 0.002 0.000 0.254 70 Y C 1.143 176.966 175.900 -0.129 0.000 1.177 70 Y CA -0.192 57.850 58.100 -0.096 0.000 1.216 70 Y CB 0.806 39.218 38.460 -0.080 0.000 1.172 70 Y HN 0.157 nan 8.280 nan 0.000 0.529 71 G N 0.726 109.486 108.800 -0.067 0.000 2.168 71 G HA2 -0.285 3.676 3.960 0.002 0.000 0.257 71 G HA3 -0.285 3.676 3.960 0.002 0.000 0.257 71 G C 0.087 174.947 174.900 -0.066 0.000 0.997 71 G CA 0.026 45.091 45.100 -0.058 0.000 0.708 71 G HN 0.189 nan 8.290 nan 0.000 0.520 72 I N 0.068 120.563 120.570 -0.126 0.000 2.683 72 I HA 0.203 4.375 4.170 0.002 0.000 0.286 72 I C 1.364 177.438 176.117 -0.072 0.000 1.175 72 I CA 0.526 61.742 61.300 -0.139 0.000 1.429 72 I CB 0.505 38.313 38.000 -0.319 0.000 1.371 72 I HN 0.171 nan 8.210 nan 0.000 0.569 73 R N 4.146 124.629 120.500 -0.028 0.000 2.580 73 R HA 0.228 4.569 4.340 0.002 0.000 0.161 73 R C 0.710 177.033 176.300 0.038 0.000 1.659 73 R CA 0.113 56.217 56.100 0.005 0.000 1.325 73 R CB -0.801 29.503 30.300 0.007 0.000 1.254 73 R HN 0.698 nan 8.270 nan 0.000 0.474 74 G N 3.048 111.872 108.800 0.040 0.000 2.432 74 G HA2 0.374 4.335 3.960 0.002 0.000 0.239 74 G HA3 0.374 4.335 3.960 0.002 0.000 0.239 74 G C 0.324 175.263 174.900 0.066 0.000 1.291 74 G CA -0.134 45.003 45.100 0.061 0.000 0.863 74 G HN 0.322 nan 8.290 nan 0.000 0.560 75 I N 0.157 120.776 120.570 0.082 0.000 2.740 75 I HA 0.616 4.788 4.170 0.002 0.000 0.303 75 I C -2.289 173.853 176.117 0.043 0.000 1.044 75 I CA -3.098 58.242 61.300 0.066 0.000 1.064 75 I CB 2.474 40.497 38.000 0.038 0.000 1.249 75 I HN 0.250 nan 8.210 nan 0.000 0.433 76 P HA 0.148 nan 4.420 nan 0.000 0.271 76 P C -0.683 176.665 177.300 0.081 0.000 1.216 76 P CA 0.100 63.247 63.100 0.079 0.000 0.776 76 P CB 0.778 32.502 31.700 0.040 0.000 0.881 77 T N 3.354 118.003 114.554 0.159 0.000 2.792 77 T HA 0.461 4.812 4.350 0.002 0.000 0.280 77 T C 0.022 174.848 174.700 0.209 0.000 0.990 77 T CA -0.433 61.761 62.100 0.157 0.000 0.960 77 T CB 0.540 69.512 68.868 0.174 0.000 0.939 77 T HN 0.198 nan 8.240 nan 0.000 0.439 78 L N 4.160 125.424 121.223 0.068 0.000 2.272 78 L HA 0.538 4.879 4.340 0.002 0.000 0.289 78 L C -0.494 176.443 176.870 0.111 0.000 1.032 78 L CA -0.718 54.151 54.840 0.049 0.000 0.810 78 L CB 0.912 42.913 42.059 -0.098 0.000 1.205 78 L HN 0.379 nan 8.230 nan 0.000 0.422 79 L N 4.826 126.171 121.223 0.204 0.000 2.305 79 L HA 0.395 4.736 4.340 0.002 0.000 0.284 79 L C -0.480 176.481 176.870 0.152 0.000 1.013 79 L CA -0.761 54.171 54.840 0.154 0.000 0.819 79 L CB 1.961 44.115 42.059 0.158 0.000 1.227 79 L HN 0.424 nan 8.230 nan 0.000 0.417 80 L N 4.280 125.568 121.223 0.109 0.000 2.278 80 L HA 0.398 4.740 4.340 0.002 0.000 0.287 80 L C -0.789 176.036 176.870 -0.074 0.000 1.072 80 L CA 0.532 55.414 54.840 0.071 0.000 0.819 80 L CB 0.088 42.150 42.059 0.004 0.000 1.176 80 L HN 0.197 nan 8.230 nan 0.000 0.435 81 F N 4.417 124.354 119.950 -0.022 0.000 2.399 81 F HA 0.502 5.032 4.527 0.005 0.000 0.334 81 F C 0.351 176.129 175.800 -0.038 0.000 1.097 81 F CA -0.529 57.454 58.000 -0.030 0.000 1.076 81 F CB 1.270 40.233 39.000 -0.063 0.000 1.162 81 F HN 0.307 nan 8.300 nan 0.000 0.495 82 K N 2.649 123.126 120.400 0.128 0.000 2.535 82 K HA 0.232 4.553 4.320 0.002 0.000 0.253 82 K C -0.481 176.169 176.600 0.083 0.000 0.953 82 K CA -0.725 55.605 56.287 0.072 0.000 0.863 82 K CB 1.042 33.555 32.500 0.022 0.000 1.111 82 K HN 0.618 nan 8.250 nan 0.000 0.431 83 N N 2.045 120.784 118.700 0.066 0.000 2.721 83 N HA -0.243 4.498 4.740 0.002 0.000 0.249 83 N C 0.470 176.033 175.510 0.088 0.000 1.072 83 N CA 1.213 54.294 53.050 0.052 0.000 0.710 83 N CB -0.567 37.942 38.487 0.036 0.000 0.993 83 N HN 1.156 nan 8.380 nan 0.000 0.547 84 G N -0.628 108.264 108.800 0.154 0.000 2.175 84 G HA2 -0.272 3.689 3.960 0.002 0.000 0.244 84 G HA3 -0.272 3.689 3.960 0.002 0.000 0.244 84 G C -0.278 174.837 174.900 0.359 0.000 0.982 84 G CA 0.495 45.730 45.100 0.226 0.000 0.641 84 G HN 0.552 nan 8.290 nan 0.000 0.527 85 E N 0.050 120.405 120.200 0.258 0.000 2.187 85 E HA 0.547 4.899 4.350 0.002 0.000 0.268 85 E C -0.093 176.497 176.600 -0.016 0.000 0.896 85 E CA -1.018 55.471 56.400 0.148 0.000 0.766 85 E CB 2.797 32.548 29.700 0.084 0.000 1.142 85 E HN 0.081 nan 8.360 nan 0.000 0.408 86 V N 2.823 122.623 119.914 -0.191 0.000 2.479 86 V HA 0.060 4.181 4.120 0.002 0.000 0.281 86 V C 0.847 176.832 176.094 -0.181 0.000 1.031 86 V CA 0.673 62.721 62.300 -0.421 0.000 1.038 86 V CB 0.720 32.275 31.823 -0.447 0.000 0.981 86 V HN 0.963 nan 8.190 nan 0.000 0.478 87 A N 4.431 127.152 122.820 -0.165 0.000 1.973 87 A HA 0.738 5.060 4.320 0.002 0.000 0.210 87 A C 0.996 178.530 177.584 -0.083 0.000 1.200 87 A CA 0.836 52.813 52.037 -0.099 0.000 0.707 87 A CB 0.232 19.176 19.000 -0.094 0.000 0.862 87 A HN 1.177 nan 8.150 nan 0.000 0.461 88 A N -1.309 121.473 122.820 -0.064 0.000 2.547 88 A HA 0.629 4.951 4.320 0.002 0.000 0.297 88 A C -0.746 176.997 177.584 0.265 0.000 1.056 88 A CA -0.263 51.803 52.037 0.049 0.000 0.688 88 A CB 0.923 19.806 19.000 -0.195 0.000 1.282 88 A HN 0.084 nan 8.150 nan 0.000 0.400 89 T N 1.495 116.233 114.554 0.306 0.000 2.848 89 T HA 0.660 5.011 4.350 0.002 0.000 0.285 89 T C -0.728 174.007 174.700 0.058 0.000 0.995 89 T CA -0.435 61.766 62.100 0.167 0.000 0.970 89 T CB 1.462 70.378 68.868 0.080 0.000 0.976 89 T HN 0.679 nan 8.240 nan 0.000 0.441 90 K N 2.595 122.900 120.400 -0.158 0.000 2.578 90 K HA 0.612 4.933 4.320 0.002 0.000 0.250 90 K C -1.714 174.781 176.600 -0.176 0.000 0.955 90 K CA -0.590 55.487 56.287 -0.350 0.000 0.825 90 K CB 1.121 33.064 32.500 -0.928 0.000 1.151 90 K HN 0.382 nan 8.250 nan 0.000 0.432 91 V N 3.664 123.516 119.914 -0.103 0.000 2.417 91 V HA 0.906 5.027 4.120 0.002 0.000 0.291 91 V C 0.468 176.535 176.094 -0.045 0.000 1.024 91 V CA 0.178 62.452 62.300 -0.044 0.000 0.861 91 V CB 0.708 32.525 31.823 -0.011 0.000 0.985 91 V HN 1.025 nan 8.190 nan 0.000 0.436 92 G N 3.655 112.439 108.800 -0.026 0.000 2.661 92 G HA2 0.343 4.305 3.960 0.002 0.000 0.685 92 G HA3 0.343 4.305 3.960 0.002 0.000 0.685 92 G C -0.216 174.660 174.900 -0.041 0.000 1.298 92 G CA -0.269 44.820 45.100 -0.019 0.000 0.855 92 G HN 1.519 nan 8.290 nan 0.000 0.560 93 A N -0.411 122.392 122.820 -0.028 0.000 2.332 93 A HA 0.957 5.278 4.320 0.002 0.000 0.258 93 A C 0.562 178.119 177.584 -0.044 0.000 1.087 93 A CA 0.787 52.803 52.037 -0.036 0.000 0.802 93 A CB 0.501 19.489 19.000 -0.020 0.000 1.042 93 A HN 2.395 nan 8.150 nan 0.000 0.489 94 L N -0.801 120.392 121.223 -0.050 0.000 2.671 94 L HA 0.765 5.106 4.340 0.002 0.000 0.259 94 L C -0.192 176.658 176.870 -0.034 0.000 1.021 94 L CA -0.654 54.158 54.840 -0.045 0.000 0.871 94 L CB 1.519 43.534 42.059 -0.073 0.000 1.472 94 L HN 0.785 nan 8.230 nan 0.000 0.410 95 S N -0.177 115.512 115.700 -0.018 0.000 2.655 95 S HA 0.316 4.787 4.470 0.002 0.000 0.265 95 S C 0.762 175.361 174.600 -0.002 0.000 1.240 95 S CA -0.106 58.089 58.200 -0.008 0.000 0.986 95 S CB 1.448 64.649 63.200 0.001 0.000 0.985 95 S HN 0.921 nan 8.310 nan 0.000 0.562 96 K N 0.554 120.957 120.400 0.006 0.000 2.032 96 K HA -0.109 4.213 4.320 0.002 0.000 0.209 96 K C 2.188 178.814 176.600 0.043 0.000 1.048 96 K CA 1.589 57.890 56.287 0.024 0.000 0.927 96 K CB -1.296 31.219 32.500 0.025 0.000 0.712 96 K HN 0.826 nan 8.250 nan 0.000 0.441 97 G N 0.770 109.592 108.800 0.036 0.000 2.476 97 G HA2 -0.306 3.655 3.960 0.002 0.000 0.218 97 G HA3 -0.306 3.655 3.960 0.002 0.000 0.218 97 G C 1.358 176.289 174.900 0.052 0.000 1.164 97 G CA 0.889 46.015 45.100 0.044 0.000 0.768 97 G HN 0.436 nan 8.290 nan 0.000 0.560 98 Q N -0.800 119.023 119.800 0.039 0.000 2.079 98 Q HA -0.005 4.337 4.340 0.002 0.000 0.200 98 Q C 2.499 178.541 176.000 0.070 0.000 0.974 98 Q CA 0.943 56.772 55.803 0.044 0.000 0.840 98 Q CB -0.249 28.498 28.738 0.015 0.000 0.898 98 Q HN 0.395 nan 8.270 nan 0.000 0.430 99 L N 1.274 122.526 121.223 0.049 0.000 2.056 99 L HA -0.164 4.178 4.340 0.002 0.000 0.207 99 L C 1.832 178.773 176.870 0.119 0.000 1.078 99 L CA 1.829 56.710 54.840 0.068 0.000 0.749 99 L CB -0.339 41.722 42.059 0.002 0.000 0.901 99 L HN 0.018 nan 8.230 nan 0.000 0.433 100 K N -0.501 119.967 120.400 0.114 0.000 2.032 100 K HA -0.273 4.048 4.320 0.002 0.000 0.209 100 K C 2.043 178.735 176.600 0.153 0.000 1.048 100 K CA 1.942 58.335 56.287 0.176 0.000 0.927 100 K CB -0.201 32.418 32.500 0.199 0.000 0.712 100 K HN 0.498 nan 8.250 nan 0.000 0.441 101 E N 0.415 120.690 120.200 0.124 0.000 2.077 101 E HA -0.223 4.128 4.350 0.002 0.000 0.193 101 E C 1.908 178.573 176.600 0.109 0.000 0.989 101 E CA 1.024 57.485 56.400 0.102 0.000 0.800 101 E CB -0.185 29.567 29.700 0.086 0.000 0.746 101 E HN 0.247 nan 8.360 nan 0.000 0.452 102 F N 1.249 121.196 119.950 -0.006 0.000 2.091 102 F HA -0.223 4.305 4.527 0.002 0.000 0.299 102 F C 1.818 177.595 175.800 -0.038 0.000 1.103 102 F CA 1.723 59.709 58.000 -0.024 0.000 1.228 102 F CB -0.220 38.759 39.000 -0.035 0.000 0.984 102 F HN 0.024 nan 8.300 nan 0.000 0.477 103 L N -0.288 120.896 121.223 -0.066 0.000 2.023 103 L HA -0.175 4.167 4.340 0.002 0.000 0.205 103 L C 2.204 179.000 176.870 -0.123 0.000 1.073 103 L CA 1.387 56.097 54.840 -0.216 0.000 0.745 103 L CB -0.954 40.912 42.059 -0.322 0.000 0.900 103 L HN 0.020 nan 8.230 nan 0.000 0.435 104 D N 0.528 120.940 120.400 0.020 0.000 2.133 104 D HA -0.200 4.442 4.640 0.002 0.000 0.195 104 D C 2.179 178.467 176.300 -0.020 0.000 0.997 104 D CA 1.615 55.651 54.000 0.059 0.000 0.840 104 D CB -0.099 40.757 40.800 0.093 0.000 0.947 104 D HN 0.339 nan 8.370 nan 0.000 0.452 105 A N 0.456 123.238 122.820 -0.064 0.000 1.929 105 A HA -0.105 4.217 4.320 0.002 0.000 0.216 105 A C 1.926 179.428 177.584 -0.137 0.000 1.176 105 A CA 1.081 53.068 52.037 -0.083 0.000 0.628 105 A CB -0.178 18.778 19.000 -0.073 0.000 0.816 105 A HN 0.133 nan 8.150 nan 0.000 0.444 106 N N -0.542 118.011 118.700 -0.245 0.000 2.373 106 N HA 0.135 4.876 4.740 0.002 0.000 0.181 106 N C 1.351 176.748 175.510 -0.188 0.000 1.082 106 N CA 0.288 53.172 53.050 -0.277 0.000 0.885 106 N CB 0.148 38.317 38.487 -0.530 0.000 0.977 106 N HN 0.412 nan 8.380 nan 0.000 0.462 107 L N 0.711 121.849 121.223 -0.142 0.000 2.395 107 L HA 0.098 4.440 4.340 0.002 0.000 0.218 107 L C 1.256 178.100 176.870 -0.044 0.000 1.130 107 L CA -0.030 54.765 54.840 -0.075 0.000 0.826 107 L CB -0.138 41.907 42.059 -0.024 0.000 0.941 107 L HN 0.020 nan 8.230 nan 0.000 0.451 108 A N 0.000 122.792 122.820 -0.047 0.000 2.254 108 A HA 0.000 4.321 4.320 0.002 0.000 0.244 108 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 108 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486