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 2gj2_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATFQTDADFL LVGDDTSRYE EVMKTFDTVE AVRKSDLDDR VYMVCLKQGS DATA SEQUENCE TFVLNGGIEE LRLLTGDSTL EIQPMIVPT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.039 0.000 1.274 2 A CA 0.000 52.050 52.037 0.021 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 T N 1.070 115.644 114.554 0.034 0.000 2.916 3 T HA 0.385 4.735 4.350 0.001 0.000 0.303 3 T C -0.358 174.400 174.700 0.096 0.000 1.025 3 T CA 0.920 63.047 62.100 0.045 0.000 1.142 3 T CB 0.081 68.954 68.868 0.008 0.000 0.947 3 T HN 0.525 nan 8.240 nan 0.000 0.544 4 F N 3.658 123.574 119.950 -0.057 0.000 2.436 4 F HA 0.503 5.031 4.527 0.001 0.000 0.340 4 F C -0.042 175.733 175.800 -0.041 0.000 1.113 4 F CA -0.831 57.137 58.000 -0.053 0.000 1.022 4 F CB 1.158 40.119 39.000 -0.065 0.000 1.128 4 F HN 0.438 nan 8.300 nan 0.000 0.466 5 Q N 4.788 124.222 119.800 -0.610 0.000 2.284 5 Q HA 0.504 4.844 4.340 0.001 0.000 0.269 5 Q C -1.772 173.925 176.000 -0.504 0.000 1.026 5 Q CA -0.544 55.016 55.803 -0.406 0.000 0.831 5 Q CB 2.293 30.915 28.738 -0.193 0.000 1.322 5 Q HN 0.837 nan 8.270 nan 0.000 0.419 6 T N 1.425 115.811 114.554 -0.279 0.000 2.886 6 T HA 0.244 4.595 4.350 0.001 0.000 0.330 6 T C -1.092 173.615 174.700 0.011 0.000 1.488 6 T CA -0.431 61.566 62.100 -0.173 0.000 1.054 6 T CB 1.270 69.992 68.868 -0.243 0.000 1.348 6 T HN 0.627 nan 8.240 nan 0.000 0.489 7 D N 1.332 121.740 120.400 0.015 0.000 2.379 7 D HA 0.342 4.983 4.640 0.001 0.000 0.208 7 D C 0.747 177.082 176.300 0.058 0.000 1.065 7 D CA 0.182 54.209 54.000 0.045 0.000 0.848 7 D CB 0.603 41.416 40.800 0.021 0.000 0.949 7 D HN 0.659 nan 8.370 nan 0.000 0.509 8 A N 0.800 123.663 122.820 0.072 0.000 2.295 8 A HA 0.344 4.664 4.320 0.001 0.000 0.318 8 A C 0.091 177.754 177.584 0.131 0.000 1.134 8 A CA -0.606 51.478 52.037 0.079 0.000 0.827 8 A CB 0.946 19.988 19.000 0.070 0.000 1.136 8 A HN -0.188 nan 8.150 nan 0.000 0.493 9 D N -0.102 120.312 120.400 0.024 0.000 2.346 9 D HA 0.470 5.111 4.640 0.001 0.000 0.236 9 D C -0.385 175.938 176.300 0.038 0.000 1.259 9 D CA 1.166 55.093 54.000 -0.121 0.000 0.898 9 D CB 0.185 40.910 40.800 -0.124 0.000 1.178 9 D HN 0.434 nan 8.370 nan 0.000 0.457 10 F N -2.499 117.415 119.950 -0.060 0.000 2.703 10 F HA 0.427 4.955 4.527 0.001 0.000 0.308 10 F C -1.412 174.365 175.800 -0.038 0.000 1.126 10 F CA -1.291 56.686 58.000 -0.037 0.000 0.959 10 F CB 0.561 39.546 39.000 -0.025 0.000 1.297 10 F HN 0.042 nan 8.300 nan 0.000 0.441 11 L N 2.774 124.138 121.223 0.235 0.000 2.399 11 L HA 0.556 4.897 4.340 0.001 0.000 0.266 11 L C -0.609 176.405 176.870 0.241 0.000 1.114 11 L CA -0.834 54.107 54.840 0.169 0.000 0.804 11 L CB 1.479 43.609 42.059 0.119 0.000 1.146 11 L HN 0.624 nan 8.230 nan 0.000 0.451 12 L N 3.204 124.564 121.223 0.229 0.000 2.376 12 L HA 0.589 4.930 4.340 0.001 0.000 0.275 12 L C -1.023 176.040 176.870 0.321 0.000 0.987 12 L CA -0.577 54.390 54.840 0.211 0.000 0.828 12 L CB 2.130 44.266 42.059 0.127 0.000 1.249 12 L HN 0.276 nan 8.230 nan 0.000 0.409 13 V N 2.077 122.144 119.914 0.256 0.000 2.789 13 V HA 0.953 5.074 4.120 0.001 0.000 0.311 13 V C 0.158 176.401 176.094 0.248 0.000 1.073 13 V CA -0.385 62.063 62.300 0.246 0.000 0.921 13 V CB 1.887 33.790 31.823 0.134 0.000 1.009 13 V HN 0.920 nan 8.190 nan 0.000 0.426 14 G N 2.002 110.926 108.800 0.206 0.000 2.554 14 G HA2 0.445 4.405 3.960 0.001 0.000 0.306 14 G HA3 0.445 4.405 3.960 0.001 0.000 0.306 14 G C -0.548 174.382 174.900 0.049 0.000 1.320 14 G CA 0.215 45.409 45.100 0.157 0.000 0.800 14 G HN 0.591 nan 8.290 nan 0.000 0.481 15 D N -1.694 118.726 120.400 0.034 0.000 2.388 15 D HA 0.146 4.787 4.640 0.001 0.000 0.208 15 D C -0.107 176.175 176.300 -0.030 0.000 1.035 15 D CA 0.421 54.422 54.000 0.002 0.000 0.875 15 D CB 0.541 41.350 40.800 0.014 0.000 0.984 15 D HN 0.228 nan 8.370 nan 0.000 0.508 16 D N -0.524 119.846 120.400 -0.050 0.000 2.468 16 D HA 0.090 4.731 4.640 0.001 0.000 0.272 16 D C 0.230 176.396 176.300 -0.223 0.000 1.221 16 D CA -0.188 53.764 54.000 -0.079 0.000 0.860 16 D CB 0.459 41.252 40.800 -0.011 0.000 1.190 16 D HN -0.026 nan 8.370 nan 0.000 0.509 17 T N -1.616 112.666 114.554 -0.452 0.000 3.219 17 T HA 0.055 4.406 4.350 0.001 0.000 0.249 17 T C 1.516 175.905 174.700 -0.518 0.000 1.099 17 T CA -0.053 61.401 62.100 -1.077 0.000 0.988 17 T CB 0.003 68.342 68.868 -0.882 0.000 0.999 17 T HN 0.047 nan 8.240 nan 0.000 0.550 18 S N 1.727 117.306 115.700 -0.201 0.000 2.419 18 S HA -0.034 4.437 4.470 0.001 0.000 0.235 18 S C 1.811 176.403 174.600 -0.014 0.000 1.019 18 S CA 0.911 59.073 58.200 -0.063 0.000 0.982 18 S CB -0.206 62.979 63.200 -0.025 0.000 0.789 18 S HN 0.559 nan 8.310 nan 0.000 0.490 19 R N -0.900 119.617 120.500 0.028 0.000 2.509 19 R HA 0.220 4.561 4.340 0.001 0.000 0.300 19 R C 0.808 177.191 176.300 0.138 0.000 0.985 19 R CA -0.107 56.043 56.100 0.083 0.000 1.092 19 R CB 0.030 30.382 30.300 0.087 0.000 1.237 19 R HN 0.241 nan 8.270 nan 0.000 0.546 20 Y N 1.230 121.396 120.300 -0.224 0.000 2.114 20 Y HA -0.198 4.353 4.550 0.001 0.000 0.284 20 Y C 1.786 177.533 175.900 -0.255 0.000 1.143 20 Y CA 1.492 59.377 58.100 -0.359 0.000 1.135 20 Y CB -0.297 37.620 38.460 -0.905 0.000 0.980 20 Y HN 0.151 nan 8.280 nan 0.000 0.499 21 E N -0.101 120.072 120.200 -0.044 0.000 2.058 21 E HA -0.260 4.091 4.350 0.001 0.000 0.194 21 E C 2.092 178.738 176.600 0.077 0.000 0.997 21 E CA 1.567 58.008 56.400 0.068 0.000 0.801 21 E CB -0.229 29.562 29.700 0.153 0.000 0.746 21 E HN 0.717 nan 8.360 nan 0.000 0.450 22 E N 1.206 121.448 120.200 0.070 0.000 2.107 22 E HA -0.150 4.200 4.350 0.001 0.000 0.191 22 E C 2.262 178.911 176.600 0.082 0.000 0.982 22 E CA 1.514 57.955 56.400 0.068 0.000 0.809 22 E CB -0.337 29.395 29.700 0.053 0.000 0.756 22 E HN 0.238 nan 8.360 nan 0.000 0.459 23 V N -0.839 119.131 119.914 0.095 0.000 2.358 23 V HA -0.197 3.924 4.120 0.001 0.000 0.246 23 V C 2.313 178.570 176.094 0.271 0.000 1.047 23 V CA 1.451 63.833 62.300 0.137 0.000 1.035 23 V CB -0.511 31.392 31.823 0.134 0.000 0.658 23 V HN 0.159 nan 8.190 nan 0.000 0.452 24 M N 0.708 120.450 119.600 0.235 0.000 2.117 24 M HA -0.062 4.419 4.480 0.001 0.000 0.262 24 M C 2.169 178.670 176.300 0.334 0.000 1.065 24 M CA 1.568 57.055 55.300 0.311 0.000 1.114 24 M CB -1.363 31.289 32.600 0.087 0.000 1.361 24 M HN 0.406 nan 8.290 nan 0.000 0.408 25 K N -0.028 120.485 120.400 0.188 0.000 2.519 25 K HA -0.098 4.222 4.320 0.001 0.000 0.196 25 K C 1.797 178.478 176.600 0.134 0.000 1.041 25 K CA 1.559 57.931 56.287 0.142 0.000 0.954 25 K CB -0.373 32.181 32.500 0.091 0.000 0.774 25 K HN 0.559 nan 8.250 nan 0.000 0.480 26 T N -1.600 113.034 114.554 0.132 0.000 3.043 26 T HA 0.003 4.354 4.350 0.001 0.000 0.263 26 T C 0.562 175.231 174.700 -0.051 0.000 1.094 26 T CA -0.053 62.038 62.100 -0.016 0.000 1.127 26 T CB -0.177 68.599 68.868 -0.154 0.000 0.905 26 T HN -0.127 nan 8.240 nan 0.000 0.490 27 F N 2.867 122.888 119.950 0.118 0.000 2.456 27 F HA 0.329 4.857 4.527 0.001 0.000 0.358 27 F C 1.279 177.152 175.800 0.121 0.000 1.095 27 F CA -1.124 56.964 58.000 0.146 0.000 1.216 27 F CB 0.527 39.715 39.000 0.313 0.000 1.125 27 F HN -0.010 nan 8.300 nan 0.000 0.549 28 D N 0.767 121.302 120.400 0.225 0.000 2.310 28 D HA -0.116 4.524 4.640 0.001 0.000 0.212 28 D C 2.166 178.571 176.300 0.174 0.000 0.965 28 D CA 1.533 55.625 54.000 0.153 0.000 0.879 28 D CB -0.136 40.720 40.800 0.093 0.000 0.921 28 D HN 0.627 nan 8.370 nan 0.000 0.510 29 T N -1.892 112.816 114.554 0.257 0.000 3.055 29 T HA 0.033 4.383 4.350 0.001 0.000 0.265 29 T C 1.102 175.910 174.700 0.180 0.000 1.111 29 T CA -0.061 62.175 62.100 0.228 0.000 1.118 29 T CB -0.023 69.034 68.868 0.315 0.000 0.909 29 T HN -0.194 nan 8.240 nan 0.000 0.501 30 V N 2.568 122.596 119.914 0.189 0.000 2.488 30 V HA 0.197 4.318 4.120 0.001 0.000 0.277 30 V C 1.556 177.676 176.094 0.043 0.000 1.046 30 V CA -0.302 62.043 62.300 0.075 0.000 0.986 30 V CB 1.156 33.032 31.823 0.088 0.000 0.989 30 V HN 0.450 nan 8.190 nan 0.000 0.475 31 E N 3.822 124.020 120.200 -0.003 0.000 2.060 31 E HA 0.239 4.589 4.350 0.001 0.000 0.189 31 E C 0.611 177.208 176.600 -0.005 0.000 0.974 31 E CA 1.041 57.441 56.400 -0.000 0.000 0.808 31 E CB 0.428 30.118 29.700 -0.016 0.000 0.768 31 E HN 0.849 nan 8.360 nan 0.000 0.453 32 A N -0.144 122.658 122.820 -0.031 0.000 2.605 32 A HA 0.524 4.845 4.320 0.001 0.000 0.294 32 A C -1.596 175.965 177.584 -0.039 0.000 1.062 32 A CA -0.671 51.355 52.037 -0.018 0.000 0.682 32 A CB 2.010 21.001 19.000 -0.015 0.000 1.278 32 A HN 0.001 nan 8.150 nan 0.000 0.410 33 V N 1.556 121.474 119.914 0.007 0.000 2.483 33 V HA 0.618 4.739 4.120 0.001 0.000 0.297 33 V C -0.333 175.816 176.094 0.092 0.000 1.027 33 V CA -0.472 61.855 62.300 0.045 0.000 0.855 33 V CB 1.441 33.319 31.823 0.092 0.000 0.995 33 V HN 0.884 nan 8.190 nan 0.000 0.424 34 R N 2.952 123.495 120.500 0.073 0.000 2.534 34 R HA 0.537 4.878 4.340 0.001 0.000 0.301 34 R C -0.482 175.769 176.300 -0.081 0.000 0.961 34 R CA -0.745 55.364 56.100 0.016 0.000 0.871 34 R CB 2.275 32.559 30.300 -0.027 0.000 1.170 34 R HN 0.561 nan 8.270 nan 0.000 0.446 35 K N 1.367 121.626 120.400 -0.235 0.000 2.270 35 K HA 0.160 4.480 4.320 0.001 0.000 0.276 35 K C -0.211 176.183 176.600 -0.344 0.000 1.023 35 K CA -0.031 55.863 56.287 -0.655 0.000 0.955 35 K CB 1.279 33.411 32.500 -0.612 0.000 0.975 35 K HN 0.489 nan 8.250 nan 0.000 0.471 36 S N 1.958 117.459 115.700 -0.333 0.000 2.545 36 S HA 0.015 4.486 4.470 0.001 0.000 0.275 36 S C 0.857 175.374 174.600 -0.139 0.000 1.299 36 S CA -0.675 57.421 58.200 -0.173 0.000 1.048 36 S CB 0.588 63.715 63.200 -0.121 0.000 0.938 36 S HN 0.703 nan 8.310 nan 0.000 0.496 37 D N 4.084 124.428 120.400 -0.093 0.000 2.378 37 D HA -0.098 4.543 4.640 0.001 0.000 0.222 37 D C 1.257 177.522 176.300 -0.059 0.000 0.980 37 D CA 0.372 54.330 54.000 -0.071 0.000 0.907 37 D CB 0.029 40.798 40.800 -0.052 0.000 0.899 37 D HN 0.362 nan 8.370 nan 0.000 0.527 38 L N 0.116 121.304 121.223 -0.059 0.000 2.375 38 L HA 0.255 4.596 4.340 0.001 0.000 0.215 38 L C 0.467 177.311 176.870 -0.043 0.000 1.108 38 L CA 0.694 55.508 54.840 -0.043 0.000 0.830 38 L CB -0.555 41.484 42.059 -0.033 0.000 0.959 38 L HN 0.052 nan 8.230 nan 0.000 0.457 39 D N -1.900 118.463 120.400 -0.062 0.000 2.751 39 D HA -0.009 4.632 4.640 0.001 0.000 0.236 39 D C -0.769 175.479 176.300 -0.087 0.000 1.196 39 D CA -0.124 53.843 54.000 -0.054 0.000 0.741 39 D CB 1.083 41.865 40.800 -0.031 0.000 1.474 39 D HN -0.074 nan 8.370 nan 0.000 0.452 40 D N 0.917 121.274 120.400 -0.073 0.000 2.355 40 D HA 0.053 4.694 4.640 0.001 0.000 0.218 40 D C 1.375 177.646 176.300 -0.047 0.000 1.004 40 D CA 0.463 54.408 54.000 -0.091 0.000 0.880 40 D CB 0.329 41.097 40.800 -0.054 0.000 0.911 40 D HN 0.076 nan 8.370 nan 0.000 0.528 41 R N -0.025 120.465 120.500 -0.018 0.000 2.317 41 R HA 0.173 4.514 4.340 0.001 0.000 0.208 41 R C -0.300 176.074 176.300 0.124 0.000 0.914 41 R CA 0.114 56.233 56.100 0.032 0.000 1.060 41 R CB 0.695 31.007 30.300 0.020 0.000 1.015 41 R HN 0.030 nan 8.270 nan 0.000 0.498 42 V N 0.925 120.868 119.914 0.048 0.000 2.398 42 V HA 0.336 4.456 4.120 0.001 0.000 0.286 42 V C -0.949 175.128 176.094 -0.030 0.000 1.026 42 V CA -0.816 61.532 62.300 0.079 0.000 0.868 42 V CB 1.131 32.959 31.823 0.009 0.000 0.982 42 V HN 0.031 nan 8.190 nan 0.000 0.443 43 Y N 2.749 123.108 120.300 0.097 0.000 2.406 43 Y HA 0.735 5.286 4.550 0.001 0.000 0.340 43 Y C 0.432 176.351 175.900 0.031 0.000 0.975 43 Y CA -0.576 57.577 58.100 0.087 0.000 1.056 43 Y CB 2.293 40.871 38.460 0.197 0.000 1.210 43 Y HN 0.654 nan 8.280 nan 0.000 0.448 44 M N 2.968 122.626 119.600 0.096 0.000 2.180 44 M HA 0.725 5.205 4.480 0.001 0.000 0.350 44 M C -1.439 174.805 176.300 -0.093 0.000 1.125 44 M CA -0.761 54.532 55.300 -0.011 0.000 1.031 44 M CB 0.480 33.057 32.600 -0.039 0.000 1.623 44 M HN 0.450 nan 8.290 nan 0.000 0.451 45 V N 3.497 123.230 119.914 -0.302 0.000 2.384 45 V HA 0.525 4.646 4.120 0.001 0.000 0.287 45 V C -0.087 175.684 176.094 -0.539 0.000 1.020 45 V CA -0.988 60.997 62.300 -0.524 0.000 0.850 45 V CB 1.093 32.285 31.823 -1.050 0.000 0.987 45 V HN 1.169 nan 8.190 nan 0.000 0.436 46 C N 7.360 126.468 119.300 -0.321 0.000 2.355 46 C HA 0.711 5.172 4.460 0.001 0.000 0.332 46 C C -0.256 174.618 174.990 -0.193 0.000 1.255 46 C CA -0.653 58.230 59.018 -0.223 0.000 1.792 46 C CB -0.226 27.442 27.740 -0.120 0.000 2.300 46 C HN 0.849 nan 8.230 nan 0.000 0.515 47 L N 5.753 126.890 121.223 -0.143 0.000 2.322 47 L HA 0.459 4.800 4.340 0.001 0.000 0.279 47 L C 0.375 177.238 176.870 -0.012 0.000 1.036 47 L CA -0.558 54.246 54.840 -0.060 0.000 0.807 47 L CB 1.090 43.141 42.059 -0.014 0.000 1.226 47 L HN 0.714 nan 8.230 nan 0.000 0.433 48 K N 1.766 122.178 120.400 0.019 0.000 2.469 48 K HA -0.021 4.300 4.320 0.001 0.000 0.274 48 K C 0.016 176.630 176.600 0.023 0.000 0.983 48 K CA 0.006 56.307 56.287 0.023 0.000 0.974 48 K CB 0.414 32.937 32.500 0.040 0.000 0.913 48 K HN 0.511 nan 8.250 nan 0.000 0.493 49 Q N 0.568 120.378 119.800 0.016 0.000 2.263 49 Q HA -0.029 4.311 4.340 0.001 0.000 0.289 49 Q C 0.809 176.822 176.000 0.022 0.000 1.061 49 Q CA 1.206 57.018 55.803 0.015 0.000 0.927 49 Q CB 0.179 28.923 28.738 0.011 0.000 1.154 49 Q HN 0.835 nan 8.270 nan 0.000 0.378 50 G N 2.663 111.477 108.800 0.023 0.000 2.284 50 G HA2 -0.276 3.685 3.960 0.001 0.000 0.247 50 G HA3 -0.276 3.685 3.960 0.001 0.000 0.247 50 G C 0.108 175.030 174.900 0.036 0.000 1.012 50 G CA 0.197 45.312 45.100 0.025 0.000 0.618 50 G HN 0.635 nan 8.290 nan 0.000 0.521 51 S N 0.972 116.701 115.700 0.048 0.000 2.576 51 S HA 0.566 5.036 4.470 0.001 0.000 0.276 51 S C 0.231 174.883 174.600 0.087 0.000 1.339 51 S CA 0.614 58.857 58.200 0.072 0.000 1.039 51 S CB 1.395 64.651 63.200 0.092 0.000 0.902 51 S HN 0.465 nan 8.310 nan 0.000 0.516 52 T N 3.346 117.958 114.554 0.098 0.000 2.815 52 T HA 0.320 4.670 4.350 0.001 0.000 0.289 52 T C -0.661 174.142 174.700 0.172 0.000 1.000 52 T CA -0.373 61.791 62.100 0.106 0.000 0.958 52 T CB 0.215 69.111 68.868 0.046 0.000 0.944 52 T HN 0.451 nan 8.240 nan 0.000 0.442 53 F N 5.949 125.930 119.950 0.052 0.000 2.471 53 F HA 0.491 5.019 4.527 0.001 0.000 0.365 53 F C 0.145 175.969 175.800 0.040 0.000 1.095 53 F CA -0.595 57.451 58.000 0.078 0.000 1.174 53 F CB 0.346 39.444 39.000 0.165 0.000 1.105 53 F HN 0.350 nan 8.300 nan 0.000 0.535 54 V N 6.392 126.104 119.914 -0.337 0.000 2.604 54 V HA 0.653 4.774 4.120 0.001 0.000 0.305 54 V C -1.327 174.548 176.094 -0.365 0.000 1.043 54 V CA -0.922 61.224 62.300 -0.257 0.000 0.888 54 V CB 1.793 33.551 31.823 -0.108 0.000 0.995 54 V HN 0.753 nan 8.190 nan 0.000 0.429 55 L N 4.305 125.414 121.223 -0.190 0.000 2.377 55 L HA 0.504 4.845 4.340 0.001 0.000 0.270 55 L C 0.875 177.739 176.870 -0.009 0.000 0.991 55 L CA -0.351 54.427 54.840 -0.102 0.000 0.851 55 L CB 1.667 43.690 42.059 -0.060 0.000 1.218 55 L HN 0.820 nan 8.230 nan 0.000 0.420 56 N N 2.166 120.857 118.700 -0.014 0.000 2.104 56 N HA -0.145 4.595 4.740 0.001 0.000 0.190 56 N C 1.712 177.228 175.510 0.010 0.000 1.024 56 N CA 1.489 54.538 53.050 -0.001 0.000 0.853 56 N CB 0.054 38.537 38.487 -0.007 0.000 1.008 56 N HN 0.746 nan 8.380 nan 0.000 0.424 57 G N -0.370 108.436 108.800 0.009 0.000 2.990 57 G HA2 0.328 4.289 3.960 0.001 0.000 0.206 57 G HA3 0.328 4.289 3.960 0.001 0.000 0.206 57 G C 0.755 175.658 174.900 0.006 0.000 1.169 57 G CA 0.311 45.415 45.100 0.007 0.000 0.819 57 G HN 0.545 nan 8.290 nan 0.000 0.517 58 G N 0.136 108.951 108.800 0.026 0.000 2.692 58 G HA2 -0.308 3.653 3.960 0.001 0.000 0.248 58 G HA3 -0.308 3.653 3.960 0.001 0.000 0.248 58 G C 1.003 175.854 174.900 -0.081 0.000 1.340 58 G CA -0.041 45.072 45.100 0.022 0.000 0.896 58 G HN 0.377 nan 8.290 nan 0.000 0.570 59 I N 0.648 121.111 120.570 -0.177 0.000 2.567 59 I HA -0.097 4.074 4.170 0.001 0.000 0.257 59 I C 2.556 178.591 176.117 -0.136 0.000 1.184 59 I CA 1.930 63.077 61.300 -0.254 0.000 1.451 59 I CB -0.387 37.428 38.000 -0.308 0.000 1.089 59 I HN 0.622 nan 8.210 nan 0.000 0.441 60 E N 0.869 121.021 120.200 -0.081 0.000 2.077 60 E HA -0.267 4.084 4.350 0.001 0.000 0.193 60 E C 2.014 178.594 176.600 -0.034 0.000 0.989 60 E CA 1.203 57.575 56.400 -0.048 0.000 0.800 60 E CB -0.155 29.528 29.700 -0.028 0.000 0.746 60 E HN 0.481 nan 8.360 nan 0.000 0.452 61 E N 0.317 120.501 120.200 -0.027 0.000 2.110 61 E HA -0.212 4.139 4.350 0.001 0.000 0.193 61 E C 1.846 178.451 176.600 0.009 0.000 0.988 61 E CA 0.776 57.175 56.400 -0.001 0.000 0.804 61 E CB -0.031 29.677 29.700 0.014 0.000 0.745 61 E HN 0.172 nan 8.360 nan 0.000 0.458 62 L N 0.912 122.123 121.223 -0.020 0.000 2.217 62 L HA -0.002 4.338 4.340 0.001 0.000 0.211 62 L C 2.208 179.048 176.870 -0.050 0.000 1.107 62 L CA 1.354 56.181 54.840 -0.022 0.000 0.783 62 L CB -0.176 41.823 42.059 -0.100 0.000 0.919 62 L HN 0.017 nan 8.230 nan 0.000 0.442 63 R N -1.153 119.314 120.500 -0.054 0.000 2.075 63 R HA -0.088 4.252 4.340 0.001 0.000 0.232 63 R C 2.181 178.480 176.300 -0.001 0.000 1.126 63 R CA 1.488 57.569 56.100 -0.032 0.000 0.963 63 R CB -0.395 29.887 30.300 -0.031 0.000 0.858 63 R HN 0.332 nan 8.270 nan 0.000 0.435 64 L N 0.547 121.771 121.223 0.001 0.000 1.976 64 L HA -0.213 4.127 4.340 0.001 0.000 0.209 64 L C 2.387 179.270 176.870 0.022 0.000 1.071 64 L CA 1.361 56.209 54.840 0.012 0.000 0.746 64 L CB -0.567 41.497 42.059 0.009 0.000 0.890 64 L HN 0.180 nan 8.230 nan 0.000 0.432 65 L N -0.746 120.495 121.223 0.030 0.000 2.051 65 L HA -0.287 4.053 4.340 0.001 0.000 0.214 65 L C 2.710 179.609 176.870 0.047 0.000 1.076 65 L CA 2.031 56.898 54.840 0.045 0.000 0.758 65 L CB -0.827 41.283 42.059 0.085 0.000 0.890 65 L HN 0.367 nan 8.230 nan 0.000 0.433 66 T N -1.175 113.403 114.554 0.040 0.000 3.023 66 T HA 0.048 4.399 4.350 0.001 0.000 0.266 66 T C 1.288 176.045 174.700 0.094 0.000 1.093 66 T CA 0.884 63.027 62.100 0.071 0.000 1.129 66 T CB -0.213 68.670 68.868 0.025 0.000 0.899 66 T HN 0.640 nan 8.240 nan 0.000 0.491 67 G N 1.409 110.246 108.800 0.062 0.000 2.198 67 G HA2 -0.183 3.778 3.960 0.001 0.000 0.257 67 G HA3 -0.183 3.778 3.960 0.001 0.000 0.257 67 G C -0.296 174.644 174.900 0.068 0.000 1.042 67 G CA 0.309 45.442 45.100 0.054 0.000 0.791 67 G HN 0.666 nan 8.290 nan 0.000 0.502 68 D N -0.345 120.104 120.400 0.082 0.000 2.476 68 D HA 0.506 5.147 4.640 0.001 0.000 0.251 68 D C 1.385 177.721 176.300 0.060 0.000 1.291 68 D CA 0.177 54.234 54.000 0.094 0.000 0.939 68 D CB 0.827 41.744 40.800 0.195 0.000 1.221 68 D HN 0.206 nan 8.370 nan 0.000 0.567 69 S N 1.109 116.832 115.700 0.038 0.000 2.515 69 S HA -0.123 4.348 4.470 0.001 0.000 0.231 69 S C 1.550 176.162 174.600 0.020 0.000 0.987 69 S CA 1.157 59.369 58.200 0.020 0.000 0.936 69 S CB -0.328 62.880 63.200 0.015 0.000 0.766 69 S HN 0.486 nan 8.310 nan 0.000 0.528 70 T N -0.365 114.212 114.554 0.037 0.000 3.086 70 T HA 0.303 4.653 4.350 0.001 0.000 0.250 70 T C 0.612 175.343 174.700 0.052 0.000 1.074 70 T CA -0.580 61.542 62.100 0.037 0.000 0.988 70 T CB -0.350 68.541 68.868 0.039 0.000 0.988 70 T HN 0.293 nan 8.240 nan 0.000 0.530 71 L N 2.356 123.615 121.223 0.060 0.000 2.540 71 L HA 0.375 4.716 4.340 0.001 0.000 0.276 71 L C -0.309 176.552 176.870 -0.015 0.000 1.212 71 L CA 1.026 55.898 54.840 0.054 0.000 0.893 71 L CB -0.089 41.957 42.059 -0.021 0.000 1.138 71 L HN 0.405 nan 8.230 nan 0.000 0.491 72 E N 4.456 124.655 120.200 -0.002 0.000 2.317 72 E HA 0.472 4.823 4.350 0.001 0.000 0.270 72 E C -1.100 175.467 176.600 -0.056 0.000 0.885 72 E CA -0.698 55.678 56.400 -0.040 0.000 0.760 72 E CB 3.033 32.731 29.700 -0.004 0.000 1.227 72 E HN 0.670 nan 8.360 nan 0.000 0.434 73 I N 1.628 122.124 120.570 -0.125 0.000 2.603 73 I HA 0.346 4.517 4.170 0.001 0.000 0.300 73 I C -1.465 174.628 176.117 -0.041 0.000 1.017 73 I CA -0.508 60.707 61.300 -0.140 0.000 1.098 73 I CB 1.556 39.290 38.000 -0.443 0.000 1.279 73 I HN 0.362 nan 8.210 nan 0.000 0.437 74 Q N 7.656 127.489 119.800 0.054 0.000 2.444 74 Q HA 0.548 4.888 4.340 0.001 0.000 0.251 74 Q C -2.700 173.393 176.000 0.156 0.000 0.939 74 Q CA -2.011 53.843 55.803 0.086 0.000 0.740 74 Q CB 1.715 30.499 28.738 0.077 0.000 1.308 74 Q HN 0.272 nan 8.270 nan 0.000 0.461 75 P HA 0.173 nan 4.420 nan 0.000 0.269 75 P C -0.634 176.745 177.300 0.132 0.000 1.215 75 P CA 0.214 63.434 63.100 0.201 0.000 0.780 75 P CB 0.584 32.375 31.700 0.152 0.000 0.898 76 M N 2.445 122.116 119.600 0.118 0.000 2.325 76 M HA 0.309 4.790 4.480 0.001 0.000 0.305 76 M C -0.331 176.000 176.300 0.052 0.000 1.047 76 M CA -0.225 55.116 55.300 0.069 0.000 0.981 76 M CB 0.070 32.701 32.600 0.051 0.000 1.307 76 M HN 0.161 nan 8.290 nan 0.000 0.418 77 I N 1.850 122.446 120.570 0.044 0.000 2.618 77 I HA 0.162 4.333 4.170 0.001 0.000 0.284 77 I C -0.067 176.061 176.117 0.020 0.000 1.146 77 I CA -0.235 61.082 61.300 0.029 0.000 1.425 77 I CB 0.430 38.443 38.000 0.020 0.000 1.383 77 I HN 0.225 nan 8.210 nan 0.000 0.562 78 V N 6.996 126.919 119.914 0.015 0.000 2.735 78 V HA 0.340 4.461 4.120 0.001 0.000 0.310 78 V C -2.045 174.053 176.094 0.007 0.000 1.061 78 V CA -1.567 60.739 62.300 0.010 0.000 0.913 78 V CB 1.859 33.687 31.823 0.009 0.000 1.005 78 V HN 0.673 nan 8.190 nan 0.000 0.428 79 P HA 0.280 nan 4.420 nan 0.000 0.263 79 P C 0.153 177.455 177.300 0.003 0.000 1.195 79 P CA 0.621 63.723 63.100 0.003 0.000 0.762 79 P CB -0.008 31.694 31.700 0.003 0.000 0.799 80 T N 0.000 114.555 114.554 0.002 0.000 3.816 80 T HA 0.000 4.351 4.350 0.001 0.000 0.228 80 T CA 0.000 62.101 62.100 0.001 0.000 1.349 80 T CB 0.000 68.869 68.868 0.001 0.000 0.612 80 T HN 0.000 nan 8.240 nan 0.000 0.658