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 2fht_1_A DATA FIRST_RESID 4 DATA SEQUENCE SWHRPDKccL GYQKRPLPQV LLSSWYPTSQ LcSKPGVIFL TKRGRQVcAD DATA SEQUENCE KSKDWVKKLM QQLPVTAR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.594 174.600 -0.011 0.000 1.055 4 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 4 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 5 W N -0.316 120.949 121.300 -0.059 0.000 3.078 5 W HA 0.257 4.919 4.660 0.002 0.000 0.199 5 W C 0.507 176.958 176.519 -0.114 0.000 0.641 5 W CA 1.310 58.555 57.345 -0.166 0.000 0.459 5 W CB -1.988 27.313 29.460 -0.266 0.000 2.859 5 W HN 2.578 nan 8.180 nan 0.000 0.416 6 H N -2.064 117.004 119.070 -0.003 0.000 2.827 6 H HA 0.248 4.805 4.556 0.002 0.000 0.330 6 H C 0.525 175.853 175.328 -0.001 0.000 1.236 6 H CA 1.982 58.029 56.048 -0.001 0.000 1.165 6 H CB -1.663 28.098 29.762 -0.001 0.000 1.532 6 H HN 1.857 nan 8.280 nan 0.000 0.434 7 R N 1.877 122.409 120.500 0.054 0.000 2.531 7 R HA 0.507 4.848 4.340 0.002 0.000 0.273 7 R C -1.713 174.615 176.300 0.047 0.000 1.070 7 R CA -0.874 55.249 56.100 0.038 0.000 1.112 7 R CB -0.515 29.790 30.300 0.008 0.000 1.049 7 R HN 0.281 nan 8.270 nan 0.000 0.508 8 P HA 0.309 nan 4.420 nan 0.000 0.274 8 P C -1.147 176.172 177.300 0.032 0.000 1.246 8 P CA -0.403 62.718 63.100 0.035 0.000 0.795 8 P CB 0.738 32.455 31.700 0.028 0.000 1.006 9 D N 0.278 120.698 120.400 0.034 0.000 2.350 9 D HA 0.241 4.883 4.640 0.002 0.000 0.238 9 D C -0.251 176.075 176.300 0.043 0.000 0.989 9 D CA -0.471 53.551 54.000 0.037 0.000 0.921 9 D CB 2.018 42.841 40.800 0.038 0.000 1.297 9 D HN 0.213 nan 8.370 nan 0.000 0.490 10 K N 0.938 121.374 120.400 0.060 0.000 2.285 10 K HA 0.402 4.724 4.320 0.002 0.000 0.286 10 K C -0.774 175.865 176.600 0.066 0.000 1.072 10 K CA -0.331 56.000 56.287 0.073 0.000 0.913 10 K CB 0.809 33.382 32.500 0.122 0.000 1.067 10 K HN 0.318 nan 8.250 nan 0.000 0.479 11 c N 2.170 120.795 118.600 0.042 0.000 2.707 11 c HA 0.381 4.952 4.570 0.002 0.000 0.313 11 c C 0.108 174.203 174.090 0.008 0.000 1.209 11 c CA -0.982 55.363 56.329 0.027 0.000 1.635 11 c CB 1.204 43.722 42.510 0.014 0.000 2.206 11 c HN 0.815 nan 8.230 nan 0.000 0.485 12 c N 2.699 121.298 118.600 -0.001 0.000 2.256 12 c HA 0.293 4.864 4.570 0.002 0.000 0.333 12 c C 1.387 175.394 174.090 -0.139 0.000 1.183 12 c CA -0.295 56.012 56.329 -0.037 0.000 1.692 12 c CB -1.551 40.984 42.510 0.042 0.000 2.274 12 c HN 0.819 nan 8.230 nan 0.000 0.509 13 L N 2.902 124.042 121.223 -0.139 0.000 2.592 13 L HA 0.319 4.660 4.340 0.002 0.000 0.227 13 L C 1.222 177.936 176.870 -0.260 0.000 1.127 13 L CA 0.234 54.974 54.840 -0.166 0.000 0.884 13 L CB -0.468 41.538 42.059 -0.089 0.000 1.065 13 L HN 0.861 nan 8.230 nan 0.000 0.457 14 G N -1.489 107.089 108.800 -0.370 0.000 2.523 14 G HA2 0.499 4.460 3.960 0.002 0.000 0.291 14 G HA3 0.499 4.460 3.960 0.002 0.000 0.291 14 G C -2.140 172.531 174.900 -0.382 0.000 1.450 14 G CA -0.423 44.433 45.100 -0.407 0.000 0.790 14 G HN -0.194 nan 8.290 nan 0.000 0.496 15 Y N -0.737 119.585 120.300 0.036 0.000 2.536 15 Y HA 0.643 5.194 4.550 0.002 0.000 0.347 15 Y C 0.269 176.228 175.900 0.098 0.000 1.000 15 Y CA -1.183 56.950 58.100 0.055 0.000 1.051 15 Y CB 2.244 40.727 38.460 0.038 0.000 1.259 15 Y HN 0.554 nan 8.280 nan 0.000 0.468 16 Q N 1.844 121.839 119.800 0.325 0.000 2.281 16 Q HA 0.153 4.495 4.340 0.002 0.000 0.267 16 Q C 0.080 176.287 176.000 0.345 0.000 1.053 16 Q CA -0.001 55.972 55.803 0.285 0.000 0.905 16 Q CB 0.805 29.742 28.738 0.330 0.000 1.195 16 Q HN 0.600 nan 8.270 nan 0.000 0.398 17 K N 3.022 123.564 120.400 0.236 0.000 1.991 17 K HA -0.061 4.260 4.320 0.002 0.000 0.207 17 K C 0.094 176.802 176.600 0.181 0.000 1.045 17 K CA 1.191 57.611 56.287 0.222 0.000 0.937 17 K CB -0.311 32.266 32.500 0.128 0.000 0.720 17 K HN 0.604 nan 8.250 nan 0.000 0.438 18 R N 2.316 122.827 120.500 0.018 0.000 2.401 18 R HA 0.240 4.581 4.340 0.002 0.000 0.299 18 R C -2.503 173.466 176.300 -0.552 0.000 1.064 18 R CA -1.864 54.117 56.100 -0.198 0.000 1.000 18 R CB -0.566 29.643 30.300 -0.152 0.000 0.973 18 R HN -0.096 nan 8.270 nan 0.000 0.438 19 P HA -0.107 nan 4.420 nan 0.000 0.263 19 P C -0.649 175.961 177.300 -1.151 0.000 1.175 19 P CA 0.426 62.174 63.100 -2.253 0.000 0.761 19 P CB 0.444 31.213 31.700 -1.551 0.000 0.794 20 L N 5.946 126.576 121.223 -0.987 0.000 2.312 20 L HA 0.404 4.746 4.340 0.002 0.000 0.281 20 L C -1.744 174.966 176.870 -0.267 0.000 1.070 20 L CA -1.963 52.664 54.840 -0.354 0.000 0.805 20 L CB 0.891 42.863 42.059 -0.144 0.000 1.174 20 L HN 0.270 nan 8.230 nan 0.000 0.434 21 P HA 0.048 nan 4.420 nan 0.000 0.282 21 P C -0.053 177.190 177.300 -0.095 0.000 1.274 21 P CA -0.407 62.613 63.100 -0.134 0.000 0.770 21 P CB 1.464 33.099 31.700 -0.107 0.000 0.867 22 Q N 2.794 122.548 119.800 -0.078 0.000 2.156 22 Q HA -0.165 4.177 4.340 0.002 0.000 0.211 22 Q C 1.285 177.276 176.000 -0.014 0.000 0.995 22 Q CA 1.984 57.761 55.803 -0.044 0.000 0.877 22 Q CB -0.287 28.441 28.738 -0.017 0.000 0.920 22 Q HN 0.243 nan 8.270 nan 0.000 0.416 23 V N 0.947 120.851 119.914 -0.016 0.000 3.026 23 V HA -0.208 3.914 4.120 0.002 0.000 0.265 23 V C 1.931 178.027 176.094 0.004 0.000 1.121 23 V CA 1.121 63.420 62.300 -0.002 0.000 1.142 23 V CB -0.359 31.459 31.823 -0.008 0.000 0.730 23 V HN 0.392 nan 8.190 nan 0.000 0.503 24 L N -0.855 120.365 121.223 -0.004 0.000 2.416 24 L HA 0.255 4.596 4.340 0.002 0.000 0.216 24 L C 0.701 177.592 176.870 0.035 0.000 1.098 24 L CA 1.110 55.955 54.840 0.008 0.000 0.840 24 L CB 0.141 42.195 42.059 -0.009 0.000 0.981 24 L HN 0.093 nan 8.230 nan 0.000 0.462 25 L N -0.940 120.307 121.223 0.040 0.000 2.343 25 L HA 0.363 4.704 4.340 0.002 0.000 0.275 25 L C 1.417 178.359 176.870 0.120 0.000 1.056 25 L CA 0.542 55.438 54.840 0.094 0.000 0.804 25 L CB 1.003 43.115 42.059 0.089 0.000 1.203 25 L HN 0.187 nan 8.230 nan 0.000 0.440 26 S N -0.034 115.759 115.700 0.156 0.000 2.566 26 S HA 0.272 4.743 4.470 0.002 0.000 0.234 26 S C 0.578 175.289 174.600 0.186 0.000 1.075 26 S CA 0.566 58.852 58.200 0.143 0.000 0.926 26 S CB 0.358 63.626 63.200 0.113 0.000 0.811 26 S HN 0.779 nan 8.310 nan 0.000 0.518 27 S N -0.421 115.433 115.700 0.256 0.000 2.694 27 S HA 0.684 5.155 4.470 0.002 0.000 0.273 27 S C -1.764 173.086 174.600 0.418 0.000 1.180 27 S CA -0.690 57.683 58.200 0.288 0.000 0.864 27 S CB 0.399 63.681 63.200 0.137 0.000 1.198 27 S HN 1.099 nan 8.310 nan 0.000 0.499 28 W N -0.360 121.010 121.300 0.117 0.000 3.074 28 W HA 0.761 5.422 4.660 0.001 0.000 0.332 28 W C -2.566 173.972 176.519 0.032 0.000 1.253 28 W CA -1.328 55.976 57.345 -0.068 0.000 1.180 28 W CB 0.362 29.610 29.460 -0.352 0.000 1.445 28 W HN 1.066 nan 8.180 nan 0.000 0.573 29 Y N -1.322 118.966 120.300 -0.019 0.000 2.519 29 Y HA 0.706 5.257 4.550 0.002 0.000 0.336 29 Y C -2.984 172.954 175.900 0.064 0.000 1.089 29 Y CA -2.846 55.134 58.100 -0.201 0.000 1.025 29 Y CB 1.435 39.795 38.460 -0.166 0.000 1.318 29 Y HN 0.107 nan 8.280 nan 0.000 0.452 30 P HA 0.198 nan 4.420 nan 0.000 0.276 30 P C -0.269 177.125 177.300 0.156 0.000 1.244 30 P CA -0.129 63.086 63.100 0.192 0.000 0.801 30 P CB 1.667 33.484 31.700 0.196 0.000 1.006 31 T N -1.728 112.882 114.554 0.093 0.000 2.847 31 T HA 0.245 4.596 4.350 0.002 0.000 0.279 31 T C 0.564 175.311 174.700 0.078 0.000 0.984 31 T CA -0.635 61.523 62.100 0.096 0.000 0.988 31 T CB 0.144 69.048 68.868 0.060 0.000 1.040 31 T HN 0.386 nan 8.240 nan 0.000 0.528 32 S N 0.476 116.216 115.700 0.067 0.000 2.558 32 S HA -0.016 4.455 4.470 0.002 0.000 0.288 32 S C 1.343 175.968 174.600 0.041 0.000 1.318 32 S CA -0.488 57.741 58.200 0.049 0.000 1.056 32 S CB 0.115 63.339 63.200 0.041 0.000 0.853 32 S HN 0.681 nan 8.310 nan 0.000 0.505 33 Q N 3.345 123.166 119.800 0.035 0.000 2.437 33 Q HA 0.035 4.377 4.340 0.002 0.000 0.210 33 Q C 1.604 177.620 176.000 0.026 0.000 0.972 33 Q CA 0.865 56.686 55.803 0.030 0.000 0.903 33 Q CB -0.222 28.532 28.738 0.025 0.000 0.967 33 Q HN 0.748 nan 8.270 nan 0.000 0.486 34 L N -0.442 120.797 121.223 0.026 0.000 2.492 34 L HA 0.008 4.349 4.340 0.002 0.000 0.223 34 L C 0.918 177.801 176.870 0.022 0.000 1.132 34 L CA -0.301 54.552 54.840 0.023 0.000 0.850 34 L CB -0.008 42.066 42.059 0.024 0.000 0.966 34 L HN 0.068 nan 8.230 nan 0.000 0.454 35 c N -0.563 118.053 118.600 0.026 0.000 2.679 35 c HA -0.025 4.546 4.570 0.002 0.000 0.417 35 c C 2.388 176.490 174.090 0.020 0.000 1.302 35 c CA 0.081 56.424 56.329 0.023 0.000 1.973 35 c CB 1.186 43.713 42.510 0.028 0.000 2.715 35 c HN 0.385 nan 8.230 nan 0.000 0.628 36 S N 1.117 116.824 115.700 0.012 0.000 2.338 36 S HA -0.058 4.413 4.470 0.002 0.000 0.218 36 S C 0.715 175.327 174.600 0.021 0.000 1.032 36 S CA 1.300 59.506 58.200 0.010 0.000 0.999 36 S CB -0.081 63.118 63.200 -0.001 0.000 0.905 36 S HN 0.743 nan 8.310 nan 0.000 0.439 37 K N 2.692 123.103 120.400 0.019 0.000 2.258 37 K HA 0.293 4.614 4.320 0.002 0.000 0.284 37 K C -2.642 174.016 176.600 0.096 0.000 1.051 37 K CA -1.893 54.430 56.287 0.060 0.000 0.923 37 K CB 1.057 33.556 32.500 -0.001 0.000 1.046 37 K HN 0.305 nan 8.250 nan 0.000 0.474 38 P HA 0.094 nan 4.420 nan 0.000 0.276 38 P C -0.503 176.849 177.300 0.087 0.000 1.264 38 P CA -0.183 62.957 63.100 0.068 0.000 0.769 38 P CB 1.237 32.953 31.700 0.027 0.000 0.840 39 G N 1.855 110.696 108.800 0.069 0.000 2.725 39 G HA2 0.641 4.602 3.960 0.002 0.000 0.288 39 G HA3 0.641 4.602 3.960 0.002 0.000 0.288 39 G C -1.084 173.787 174.900 -0.048 0.000 1.399 39 G CA -0.743 44.385 45.100 0.046 0.000 0.859 39 G HN 0.450 nan 8.290 nan 0.000 0.479 40 V N -2.011 117.812 119.914 -0.152 0.000 2.876 40 V HA 0.794 4.916 4.120 0.002 0.000 0.312 40 V C -0.617 175.250 176.094 -0.379 0.000 1.085 40 V CA -1.141 61.005 62.300 -0.256 0.000 0.945 40 V CB 1.720 33.270 31.823 -0.455 0.000 1.017 40 V HN 0.675 nan 8.190 nan 0.000 0.428 41 I N 3.586 123.850 120.570 -0.509 0.000 2.339 41 I HA 0.472 4.643 4.170 0.002 0.000 0.290 41 I C -0.766 175.020 176.117 -0.551 0.000 0.994 41 I CA -0.163 60.798 61.300 -0.566 0.000 1.191 41 I CB 1.350 38.825 38.000 -0.875 0.000 1.343 41 I HN 0.540 nan 8.210 nan 0.000 0.458 42 F N 6.253 126.169 119.950 -0.058 0.000 2.394 42 F HA 0.419 4.947 4.527 0.001 0.000 0.340 42 F C 0.127 175.972 175.800 0.075 0.000 1.105 42 F CA -0.482 57.557 58.000 0.065 0.000 1.124 42 F CB 0.986 40.038 39.000 0.086 0.000 1.145 42 F HN 0.188 nan 8.300 nan 0.000 0.505 43 L N 3.465 124.877 121.223 0.314 0.000 2.272 43 L HA 0.367 4.709 4.340 0.002 0.000 0.289 43 L C 0.362 177.364 176.870 0.221 0.000 1.032 43 L CA -0.697 54.291 54.840 0.247 0.000 0.810 43 L CB 1.414 43.623 42.059 0.249 0.000 1.205 43 L HN 0.689 nan 8.230 nan 0.000 0.422 44 T N -1.012 113.644 114.554 0.170 0.000 2.849 44 T HA 0.240 4.591 4.350 0.002 0.000 0.284 44 T C 0.953 175.715 174.700 0.102 0.000 1.004 44 T CA -0.719 61.457 62.100 0.127 0.000 1.021 44 T CB 1.414 70.340 68.868 0.098 0.000 1.013 44 T HN 0.531 nan 8.240 nan 0.000 0.527 45 K N 0.041 120.489 120.400 0.079 0.000 2.147 45 K HA -0.070 4.251 4.320 0.002 0.000 0.205 45 K C 2.447 179.080 176.600 0.055 0.000 1.049 45 K CA 0.923 57.248 56.287 0.064 0.000 0.936 45 K CB -0.143 32.387 32.500 0.050 0.000 0.722 45 K HN 0.590 nan 8.250 nan 0.000 0.446 46 R N 0.115 120.646 120.500 0.052 0.000 2.241 46 R HA -0.135 4.206 4.340 0.002 0.000 0.224 46 R C 1.003 177.333 176.300 0.051 0.000 1.101 46 R CA 1.502 57.629 56.100 0.045 0.000 0.995 46 R CB 0.072 30.396 30.300 0.041 0.000 0.870 46 R HN 0.399 nan 8.270 nan 0.000 0.463 47 G N 0.096 108.935 108.800 0.065 0.000 2.284 47 G HA2 -0.210 3.751 3.960 0.002 0.000 0.201 47 G HA3 -0.210 3.751 3.960 0.002 0.000 0.201 47 G C -0.263 174.688 174.900 0.085 0.000 0.998 47 G CA -0.144 44.998 45.100 0.070 0.000 0.651 47 G HN 0.243 nan 8.290 nan 0.000 0.489 48 R N 1.032 121.582 120.500 0.085 0.000 2.756 48 R HA 0.522 4.863 4.340 0.002 0.000 0.264 48 R C 0.540 176.913 176.300 0.122 0.000 1.026 48 R CA 0.493 56.649 56.100 0.093 0.000 1.121 48 R CB 0.156 30.506 30.300 0.083 0.000 0.999 48 R HN 0.489 nan 8.270 nan 0.000 0.449 49 Q N 0.884 120.755 119.800 0.119 0.000 2.368 49 Q HA 0.401 4.742 4.340 0.002 0.000 0.263 49 Q C -1.198 174.868 176.000 0.109 0.000 1.009 49 Q CA -0.618 55.261 55.803 0.126 0.000 0.818 49 Q CB 1.957 30.776 28.738 0.135 0.000 1.239 49 Q HN 0.234 nan 8.270 nan 0.000 0.464 50 V N 2.284 122.279 119.914 0.135 0.000 2.448 50 V HA 0.283 4.405 4.120 0.002 0.000 0.295 50 V C -0.067 176.119 176.094 0.154 0.000 1.025 50 V CA -0.893 61.506 62.300 0.165 0.000 0.859 50 V CB 1.626 33.584 31.823 0.226 0.000 0.988 50 V HN 0.872 nan 8.190 nan 0.000 0.431 51 c N 4.713 123.390 118.600 0.130 0.000 2.585 51 c HA 0.755 5.327 4.570 0.002 0.000 0.406 51 c C 0.805 175.023 174.090 0.214 0.000 1.312 51 c CA -0.030 56.372 56.329 0.122 0.000 1.924 51 c CB -0.281 42.298 42.510 0.116 0.000 2.578 51 c HN 1.046 nan 8.230 nan 0.000 0.580 52 A N 2.858 125.753 122.820 0.125 0.000 2.475 52 A HA 0.597 4.919 4.320 0.002 0.000 0.301 52 A C -0.979 176.424 177.584 -0.300 0.000 1.059 52 A CA -0.370 51.668 52.037 0.001 0.000 0.710 52 A CB 0.939 19.975 19.000 0.059 0.000 1.288 52 A HN 0.756 nan 8.150 nan 0.000 0.408 53 D N 1.609 121.559 120.400 -0.749 0.000 2.352 53 D HA 0.108 4.749 4.640 0.002 0.000 0.245 53 D C 1.158 177.071 176.300 -0.645 0.000 1.224 53 D CA -0.200 53.126 54.000 -1.123 0.000 0.879 53 D CB 0.942 40.971 40.800 -1.285 0.000 1.057 53 D HN 0.552 nan 8.370 nan 0.000 0.491 54 K N 1.465 121.589 120.400 -0.461 0.000 2.515 54 K HA -0.109 4.212 4.320 0.002 0.000 0.196 54 K C 1.277 177.692 176.600 -0.308 0.000 1.038 54 K CA 0.676 56.742 56.287 -0.369 0.000 0.967 54 K CB -0.093 32.241 32.500 -0.276 0.000 0.780 54 K HN 0.253 nan 8.250 nan 0.000 0.483 55 S N 0.227 115.746 115.700 -0.301 0.000 2.446 55 S HA 0.029 4.501 4.470 0.002 0.000 0.225 55 S C 0.497 174.964 174.600 -0.222 0.000 1.016 55 S CA -0.083 57.989 58.200 -0.213 0.000 0.943 55 S CB -0.002 63.098 63.200 -0.167 0.000 0.786 55 S HN 0.062 nan 8.310 nan 0.000 0.508 56 K N 3.002 123.209 120.400 -0.322 0.000 2.401 56 K HA 0.252 4.573 4.320 0.002 0.000 0.278 56 K C 0.566 176.989 176.600 -0.295 0.000 1.018 56 K CA -0.159 55.939 56.287 -0.314 0.000 0.981 56 K CB 0.313 32.517 32.500 -0.492 0.000 0.933 56 K HN 0.108 nan 8.250 nan 0.000 0.477 57 D N 2.350 122.676 120.400 -0.124 0.000 2.123 57 D HA -0.206 4.435 4.640 0.002 0.000 0.196 57 D C 1.727 178.018 176.300 -0.015 0.000 0.992 57 D CA 1.142 55.108 54.000 -0.057 0.000 0.833 57 D CB -0.046 40.761 40.800 0.012 0.000 0.954 57 D HN 0.752 nan 8.370 nan 0.000 0.455 58 W N 2.079 123.333 121.300 -0.075 0.000 2.363 58 W HA -0.141 4.520 4.660 0.002 0.000 0.296 58 W C 1.828 178.285 176.519 -0.102 0.000 1.212 58 W CA 1.435 58.727 57.345 -0.089 0.000 1.260 58 W CB -1.138 28.265 29.460 -0.094 0.000 1.131 58 W HN -0.051 nan 8.180 nan 0.000 0.530 59 V N 0.928 120.476 119.914 -0.608 0.000 2.453 59 V HA -0.136 3.985 4.120 0.002 0.000 0.247 59 V C 2.380 178.315 176.094 -0.265 0.000 1.048 59 V CA 1.806 63.785 62.300 -0.536 0.000 1.049 59 V CB -0.818 30.546 31.823 -0.764 0.000 0.672 59 V HN 0.065 nan 8.190 nan 0.000 0.457 60 K N 0.367 120.607 120.400 -0.267 0.000 2.211 60 K HA -0.112 4.210 4.320 0.002 0.000 0.203 60 K C 2.256 178.776 176.600 -0.133 0.000 1.050 60 K CA 1.476 57.634 56.287 -0.215 0.000 0.945 60 K CB -0.176 32.223 32.500 -0.169 0.000 0.732 60 K HN 0.499 nan 8.250 nan 0.000 0.451 61 K N 1.095 121.451 120.400 -0.074 0.000 2.031 61 K HA -0.016 4.306 4.320 0.002 0.000 0.205 61 K C 2.074 178.667 176.600 -0.012 0.000 1.049 61 K CA 0.789 57.066 56.287 -0.017 0.000 0.939 61 K CB 0.032 32.551 32.500 0.031 0.000 0.717 61 K HN 0.025 nan 8.250 nan 0.000 0.438 62 L N 0.439 121.652 121.223 -0.016 0.000 2.083 62 L HA -0.173 4.169 4.340 0.002 0.000 0.209 62 L C 2.426 179.301 176.870 0.009 0.000 1.083 62 L CA 1.065 55.906 54.840 0.001 0.000 0.752 62 L CB -0.230 41.737 42.059 -0.152 0.000 0.899 62 L HN 0.289 nan 8.230 nan 0.000 0.433 63 M N -1.199 118.275 119.600 -0.210 0.000 2.213 63 M HA -0.231 4.251 4.480 0.002 0.000 0.263 63 M C 2.273 178.566 176.300 -0.012 0.000 1.062 63 M CA 1.674 56.633 55.300 -0.569 0.000 1.105 63 M CB -0.255 31.831 32.600 -0.857 0.000 1.385 63 M HN 0.272 nan 8.290 nan 0.000 0.417 64 Q N 0.243 120.047 119.800 0.006 0.000 1.990 64 Q HA -0.210 4.131 4.340 0.002 0.000 0.200 64 Q C 2.152 178.225 176.000 0.122 0.000 0.980 64 Q CA 1.702 57.550 55.803 0.076 0.000 0.832 64 Q CB -0.225 28.534 28.738 0.036 0.000 0.897 64 Q HN 0.659 nan 8.270 nan 0.000 0.427 65 Q N 0.047 119.907 119.800 0.100 0.000 2.224 65 Q HA -0.012 4.329 4.340 0.002 0.000 0.203 65 Q C 0.517 176.614 176.000 0.162 0.000 0.970 65 Q CA 0.557 56.425 55.803 0.110 0.000 0.865 65 Q CB -0.052 28.729 28.738 0.073 0.000 0.922 65 Q HN 0.239 nan 8.270 nan 0.000 0.445 66 L N 2.543 123.919 121.223 0.254 0.000 2.360 66 L HA 0.471 4.812 4.340 0.002 0.000 0.271 66 L C -2.177 174.935 176.870 0.404 0.000 1.057 66 L CA -2.585 52.460 54.840 0.342 0.000 0.803 66 L CB 1.125 43.480 42.059 0.493 0.000 1.207 66 L HN -0.001 nan 8.230 nan 0.000 0.445 67 P HA 0.178 nan 4.420 nan 0.000 0.284 67 P C -0.752 176.480 177.300 -0.114 0.000 1.258 67 P CA -0.390 62.769 63.100 0.099 0.000 0.824 67 P CB 1.750 33.482 31.700 0.052 0.000 1.038 68 V N 1.972 121.671 119.914 -0.359 0.000 2.649 68 V HA 0.230 4.351 4.120 0.002 0.000 0.292 68 V C 1.061 176.946 176.094 -0.349 0.000 1.055 68 V CA 0.481 62.329 62.300 -0.753 0.000 1.023 68 V CB 1.085 32.420 31.823 -0.814 0.000 0.992 68 V HN 0.675 nan 8.190 nan 0.000 0.480 69 T N 3.511 117.899 114.554 -0.276 0.000 2.918 69 T HA 0.725 5.077 4.350 0.002 0.000 0.286 69 T C -0.190 174.407 174.700 -0.171 0.000 1.026 69 T CA -0.116 61.901 62.100 -0.139 0.000 1.031 69 T CB 1.362 70.211 68.868 -0.031 0.000 1.046 69 T HN 0.975 nan 8.240 nan 0.000 0.479 70 A N 2.516 125.243 122.820 -0.156 0.000 2.304 70 A HA 0.833 5.154 4.320 0.002 0.000 0.301 70 A C 0.788 178.240 177.584 -0.220 0.000 1.132 70 A CA -0.477 51.456 52.037 -0.174 0.000 0.819 70 A CB 0.320 19.247 19.000 -0.122 0.000 1.094 70 A HN 1.219 nan 8.150 nan 0.000 0.492 71 R N 0.000 120.347 120.500 -0.254 0.000 0.000 71 R HA 0.000 4.341 4.340 0.002 0.000 0.000 71 R CA 0.000 55.939 56.100 -0.269 0.000 0.000 71 R CB 0.000 30.139 30.300 -0.269 0.000 0.000 71 R HN 0.000 nan 8.270 nan 0.000 0.000