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 1j0p_1_A DATA FIRST_RESID 0 DATA SEQUENCE AAPKAPADGL KMDKTKQPVV FNHSTHKAVK CGDCHHPVNG KEDLQKCATA DATA SEQUENCE GCHDNMDKKD KSAKGYYHAM HDKGTKFKSC VGCHLETAGA DAAKKKELTG DATA SEQUENCE CKGSKCHS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.574 177.584 -0.017 0.000 1.274 0 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 0 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 1 A N 1.904 124.716 122.820 -0.013 0.000 2.565 1 A HA 0.532 4.852 4.320 -0.000 0.000 0.237 1 A C -1.547 176.022 177.584 -0.025 0.000 1.053 1 A CA -0.046 51.982 52.037 -0.015 0.000 0.755 1 A CB -0.843 18.154 19.000 -0.006 0.000 0.980 1 A HN 0.699 nan 8.150 nan 0.000 0.506 2 P HA 0.236 nan 4.420 nan 0.000 0.271 2 P C -0.707 176.563 177.300 -0.051 0.000 1.218 2 P CA 0.025 63.092 63.100 -0.056 0.000 0.780 2 P CB 0.647 32.298 31.700 -0.083 0.000 0.901 3 K N 0.967 121.329 120.400 -0.063 0.000 2.156 3 K HA 0.596 4.916 4.320 -0.000 0.000 0.254 3 K C 0.046 176.581 176.600 -0.108 0.000 0.950 3 K CA -0.842 55.409 56.287 -0.061 0.000 0.849 3 K CB 1.821 34.293 32.500 -0.048 0.000 1.100 3 K HN 0.520 nan 8.250 nan 0.000 0.434 4 A N 3.491 126.244 122.820 -0.112 0.000 2.445 4 A HA 0.255 4.575 4.320 -0.000 0.000 0.242 4 A C -1.790 175.646 177.584 -0.246 0.000 1.075 4 A CA -0.788 51.094 52.037 -0.259 0.000 0.777 4 A CB -0.530 18.374 19.000 -0.160 0.000 1.013 4 A HN 0.541 nan 8.150 nan 0.000 0.493 5 P HA 0.478 nan 4.420 nan 0.000 0.282 5 P C -0.080 177.179 177.300 -0.069 0.000 1.287 5 P CA -0.207 62.797 63.100 -0.161 0.000 0.792 5 P CB 0.665 32.292 31.700 -0.121 0.000 1.163 6 A N 0.681 123.499 122.820 -0.004 0.000 2.466 6 A HA 0.094 4.414 4.320 -0.000 0.000 0.238 6 A C 0.338 177.973 177.584 0.085 0.000 1.074 6 A CA 0.032 52.088 52.037 0.032 0.000 0.774 6 A CB -0.758 18.257 19.000 0.026 0.000 1.015 6 A HN 0.521 nan 8.150 nan 0.000 0.498 7 D N -0.313 120.130 120.400 0.073 0.000 2.354 7 D HA 0.400 5.039 4.640 -0.000 0.000 0.238 7 D C 1.323 177.662 176.300 0.064 0.000 1.250 7 D CA 1.652 55.693 54.000 0.069 0.000 0.911 7 D CB 0.318 41.133 40.800 0.025 0.000 1.163 7 D HN 1.232 nan 8.370 nan 0.000 0.456 8 G N -0.003 108.829 108.800 0.053 0.000 2.137 8 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.237 8 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.237 8 G C 0.210 175.160 174.900 0.083 0.000 1.002 8 G CA 0.020 45.152 45.100 0.053 0.000 0.702 8 G HN 0.472 nan 8.290 nan 0.000 0.515 9 L N 0.637 121.939 121.223 0.131 0.000 2.418 9 L HA 0.467 4.807 4.340 -0.000 0.000 0.274 9 L C 0.769 177.724 176.870 0.141 0.000 1.135 9 L CA -0.390 54.544 54.840 0.157 0.000 0.870 9 L CB 0.450 42.659 42.059 0.250 0.000 1.154 9 L HN 0.173 nan 8.230 nan 0.000 0.462 10 K N 6.352 126.816 120.400 0.106 0.000 2.248 10 K HA 0.339 4.659 4.320 -0.000 0.000 0.281 10 K C -0.686 175.973 176.600 0.098 0.000 1.054 10 K CA -0.516 55.828 56.287 0.095 0.000 0.903 10 K CB 0.875 33.419 32.500 0.074 0.000 1.077 10 K HN 0.636 nan 8.250 nan 0.000 0.474 11 M N 4.782 124.446 119.600 0.107 0.000 2.108 11 M HA 0.068 4.548 4.480 -0.000 0.000 0.347 11 M C -0.418 175.957 176.300 0.125 0.000 1.326 11 M CA -0.056 55.314 55.300 0.118 0.000 1.126 11 M CB 0.550 33.220 32.600 0.117 0.000 1.606 11 M HN 0.530 nan 8.290 nan 0.000 0.462 12 D N 1.119 121.579 120.400 0.100 0.000 2.760 12 D HA 0.086 4.725 4.640 -0.000 0.000 0.314 12 D C 0.400 176.729 176.300 0.047 0.000 1.464 12 D CA -0.339 53.710 54.000 0.082 0.000 0.797 12 D CB 0.138 40.975 40.800 0.062 0.000 1.149 12 D HN 0.186 nan 8.370 nan 0.000 0.455 13 K N 0.313 120.727 120.400 0.023 0.000 2.365 13 K HA 0.040 4.359 4.320 -0.000 0.000 0.199 13 K C 1.127 177.726 176.600 -0.002 0.000 1.045 13 K CA 0.820 57.058 56.287 -0.082 0.000 0.962 13 K CB -0.183 32.082 32.500 -0.392 0.000 0.759 13 K HN 0.574 nan 8.250 nan 0.000 0.469 14 T N -2.802 111.809 114.554 0.095 0.000 2.910 14 T HA 0.350 4.700 4.350 -0.000 0.000 0.287 14 T C 0.623 175.386 174.700 0.105 0.000 1.050 14 T CA -0.887 61.287 62.100 0.123 0.000 1.011 14 T CB 1.930 70.928 68.868 0.217 0.000 1.195 14 T HN -0.172 nan 8.240 nan 0.000 0.540 15 K N 0.320 120.775 120.400 0.091 0.000 2.487 15 K HA 0.092 4.412 4.320 -0.000 0.000 0.192 15 K C 0.256 176.909 176.600 0.089 0.000 1.027 15 K CA 0.229 56.560 56.287 0.074 0.000 1.054 15 K CB 0.178 32.708 32.500 0.049 0.000 0.824 15 K HN 0.450 nan 8.250 nan 0.000 0.510 16 Q N 1.293 121.171 119.800 0.129 0.000 2.769 16 Q HA 0.212 4.552 4.340 -0.000 0.000 0.375 16 Q C -2.494 173.661 176.000 0.258 0.000 0.996 16 Q CA -1.649 54.259 55.803 0.176 0.000 1.042 16 Q CB 0.930 29.737 28.738 0.116 0.000 1.329 16 Q HN 0.157 nan 8.270 nan 0.000 0.427 17 P HA 0.132 nan 4.420 nan 0.000 0.270 17 P C -0.217 177.168 177.300 0.141 0.000 1.223 17 P CA -0.136 63.059 63.100 0.157 0.000 0.785 17 P CB 1.272 33.039 31.700 0.112 0.000 0.923 18 V N 1.954 121.924 119.914 0.093 0.000 2.760 18 V HA 0.195 4.314 4.120 -0.000 0.000 0.309 18 V C 0.113 176.240 176.094 0.056 0.000 1.077 18 V CA -0.860 61.454 62.300 0.024 0.000 0.910 18 V CB 2.433 34.211 31.823 -0.076 0.000 1.008 18 V HN 0.251 nan 8.190 nan 0.000 0.424 19 V N 4.734 124.677 119.914 0.048 0.000 2.432 19 V HA 0.394 4.513 4.120 -0.000 0.000 0.275 19 V C -0.526 175.619 176.094 0.086 0.000 1.043 19 V CA -0.256 62.086 62.300 0.070 0.000 0.925 19 V CB 1.252 33.100 31.823 0.042 0.000 0.985 19 V HN 0.687 nan 8.190 nan 0.000 0.466 20 F N 5.580 125.518 119.950 -0.019 0.000 2.411 20 F HA 0.545 5.072 4.527 -0.001 0.000 0.352 20 F C 0.203 176.000 175.800 -0.004 0.000 1.123 20 F CA -0.573 57.391 58.000 -0.061 0.000 1.044 20 F CB 1.116 40.034 39.000 -0.136 0.000 1.135 20 F HN 0.440 nan 8.300 nan 0.000 0.461 21 N N 5.291 123.516 118.700 -0.791 0.000 2.446 21 N HA 0.122 4.862 4.740 -0.000 0.000 0.265 21 N C 0.312 175.460 175.510 -0.603 0.000 0.975 21 N CA -0.373 52.415 53.050 -0.438 0.000 0.928 21 N CB 1.100 39.455 38.487 -0.220 0.000 1.160 21 N HN 0.766 nan 8.380 nan 0.000 0.495 22 H N 0.446 119.387 119.070 -0.216 0.000 2.421 22 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 22 H C 1.966 177.303 175.328 0.015 0.000 1.087 22 H CA 1.890 57.945 56.048 0.011 0.000 1.330 22 H CB 0.348 30.203 29.762 0.156 0.000 1.388 22 H HN 0.580 nan 8.280 nan 0.000 0.526 23 S N -0.286 115.452 115.700 0.063 0.000 2.419 23 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 23 S C 1.990 176.564 174.600 -0.043 0.000 1.016 23 S CA 1.345 59.559 58.200 0.023 0.000 0.974 23 S CB -0.623 62.577 63.200 0.000 0.000 0.786 23 S HN 0.588 nan 8.310 nan 0.000 0.492 24 T N -2.350 112.133 114.554 -0.119 0.000 3.107 24 T HA 0.235 4.585 4.350 -0.000 0.000 0.249 24 T C 0.415 174.827 174.700 -0.480 0.000 1.096 24 T CA 0.144 62.080 62.100 -0.274 0.000 1.012 24 T CB -0.461 68.213 68.868 -0.324 0.000 0.977 24 T HN 0.628 nan 8.240 nan 0.000 0.527 25 H N -0.192 118.828 119.070 -0.084 0.000 2.510 25 H HA 0.443 4.999 4.556 -0.000 0.000 0.266 25 H C 1.389 176.747 175.328 0.050 0.000 1.146 25 H CA -0.456 55.588 56.048 -0.008 0.000 0.993 25 H CB 0.537 30.320 29.762 0.035 0.000 1.727 25 H HN 0.243 nan 8.280 nan 0.000 0.590 26 K N 0.500 120.947 120.400 0.078 0.000 2.365 26 K HA 0.100 4.420 4.320 -0.000 0.000 0.199 26 K C 1.752 178.394 176.600 0.069 0.000 1.045 26 K CA 0.791 57.131 56.287 0.088 0.000 0.962 26 K CB 0.359 32.891 32.500 0.053 0.000 0.759 26 K HN 0.231 nan 8.250 nan 0.000 0.469 27 A N 1.001 123.846 122.820 0.042 0.000 2.238 27 A HA 0.071 4.390 4.320 -0.000 0.000 0.208 27 A C 0.484 178.101 177.584 0.055 0.000 1.177 27 A CA 0.137 52.194 52.037 0.034 0.000 0.804 27 A CB 0.222 19.225 19.000 0.004 0.000 0.823 27 A HN -0.014 nan 8.150 nan 0.000 0.482 28 V N 2.007 121.974 119.914 0.088 0.000 2.350 28 V HA 0.167 4.287 4.120 -0.000 0.000 0.276 28 V C 0.367 176.523 176.094 0.103 0.000 1.028 28 V CA -1.041 61.321 62.300 0.103 0.000 0.860 28 V CB 0.925 32.834 31.823 0.144 0.000 0.990 28 V HN 0.651 nan 8.190 nan 0.000 0.453 29 K N 3.444 123.895 120.400 0.086 0.000 2.527 29 K HA -0.001 4.319 4.320 -0.000 0.000 0.278 29 K C 0.983 177.645 176.600 0.103 0.000 0.981 29 K CA 0.032 56.372 56.287 0.087 0.000 1.009 29 K CB 0.294 32.838 32.500 0.074 0.000 0.895 29 K HN 0.602 nan 8.250 nan 0.000 0.493 30 C N 3.027 122.400 119.300 0.122 0.000 2.401 30 C HA -0.101 4.358 4.460 -0.000 0.000 0.276 30 C C 2.501 177.576 174.990 0.143 0.000 1.233 30 C CA 1.153 60.276 59.018 0.175 0.000 1.753 30 C CB -1.451 26.396 27.740 0.178 0.000 2.029 30 C HN 1.055 nan 8.230 nan 0.000 0.478 31 G N -0.089 108.771 108.800 0.100 0.000 2.776 31 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.209 31 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.209 31 G C 0.941 175.871 174.900 0.051 0.000 1.145 31 G CA 0.529 45.671 45.100 0.070 0.000 0.791 31 G HN 0.483 nan 8.290 nan 0.000 0.530 32 D N -0.589 119.847 120.400 0.059 0.000 2.312 32 D HA 0.007 4.647 4.640 -0.000 0.000 0.211 32 D C 2.007 178.300 176.300 -0.013 0.000 0.964 32 D CA 0.465 54.508 54.000 0.072 0.000 0.877 32 D CB 0.190 41.037 40.800 0.078 0.000 0.924 32 D HN 0.352 nan 8.370 nan 0.000 0.515 33 C N -0.970 118.256 119.300 -0.122 0.000 2.341 33 C HA 0.113 4.573 4.460 -0.000 0.000 0.372 33 C C 0.979 175.733 174.990 -0.394 0.000 1.430 33 C CA -0.299 58.534 59.018 -0.308 0.000 2.316 33 C CB -0.422 27.017 27.740 -0.501 0.000 2.416 33 C HN 0.314 nan 8.230 nan 0.000 0.583 34 H N 2.571 121.565 119.070 -0.127 0.000 2.998 34 H HA 0.184 4.740 4.556 -0.000 0.000 0.241 34 H C 0.145 175.329 175.328 -0.241 0.000 1.852 34 H CA 0.285 56.220 56.048 -0.189 0.000 1.419 34 H CB -0.865 28.833 29.762 -0.108 0.000 1.793 34 H HN 0.727 nan 8.280 nan 0.000 0.553 35 H N -0.409 118.505 119.070 -0.259 0.000 2.544 35 H HA 0.370 4.926 4.556 -0.000 0.000 0.365 35 H C -2.731 172.439 175.328 -0.264 0.000 1.268 35 H CA -2.846 52.939 56.048 -0.439 0.000 1.400 35 H CB -0.139 28.859 29.762 -1.274 0.000 1.538 35 H HN 0.087 nan 8.280 nan 0.000 0.597 36 P HA 0.062 nan 4.420 nan 0.000 0.265 36 P C -0.900 176.504 177.300 0.172 0.000 1.193 36 P CA 0.069 63.226 63.100 0.095 0.000 0.765 36 P CB 0.632 32.430 31.700 0.165 0.000 0.823 37 V N 4.197 124.153 119.914 0.070 0.000 2.623 37 V HA 0.269 4.389 4.120 -0.000 0.000 0.304 37 V C 0.193 176.320 176.094 0.055 0.000 1.054 37 V CA -0.738 61.611 62.300 0.083 0.000 0.882 37 V CB 1.463 33.292 31.823 0.011 0.000 1.002 37 V HN 0.640 nan 8.190 nan 0.000 0.424 38 N N 3.568 122.308 118.700 0.068 0.000 2.721 38 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 38 N C 1.204 176.741 175.510 0.046 0.000 1.072 38 N CA 1.440 54.519 53.050 0.048 0.000 0.710 38 N CB -0.903 37.602 38.487 0.029 0.000 0.993 38 N HN 1.662 nan 8.380 nan 0.000 0.547 39 G N -1.089 107.749 108.800 0.065 0.000 2.162 39 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 39 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 39 G C -0.071 174.856 174.900 0.045 0.000 0.976 39 G CA 1.007 46.143 45.100 0.060 0.000 0.655 39 G HN 0.538 nan 8.290 nan 0.000 0.533 40 K N 0.796 121.215 120.400 0.032 0.000 2.376 40 K HA 0.422 4.742 4.320 -0.000 0.000 0.257 40 K C -0.122 176.474 176.600 -0.006 0.000 0.939 40 K CA -0.699 55.595 56.287 0.011 0.000 0.809 40 K CB 1.808 34.308 32.500 0.001 0.000 1.121 40 K HN 0.328 nan 8.250 nan 0.000 0.425 41 E N 2.110 122.306 120.200 -0.006 0.000 2.480 41 E HA -0.080 4.269 4.350 -0.000 0.000 0.258 41 E C -0.644 175.920 176.600 -0.060 0.000 0.984 41 E CA 0.450 56.833 56.400 -0.028 0.000 0.930 41 E CB 0.490 30.191 29.700 0.001 0.000 0.936 41 E HN 0.341 nan 8.360 nan 0.000 0.466 42 D N 3.747 124.078 120.400 -0.116 0.000 2.303 42 D HA 0.137 4.777 4.640 -0.000 0.000 0.236 42 D C 0.053 176.298 176.300 -0.091 0.000 1.068 42 D CA -0.345 53.582 54.000 -0.121 0.000 0.830 42 D CB 1.138 41.831 40.800 -0.179 0.000 1.109 42 D HN 0.398 nan 8.370 nan 0.000 0.496 43 L N 2.844 124.005 121.223 -0.103 0.000 2.653 43 L HA 0.129 4.468 4.340 -0.000 0.000 0.231 43 L C 1.084 177.897 176.870 -0.095 0.000 1.153 43 L CA -0.025 54.714 54.840 -0.169 0.000 0.933 43 L CB 0.161 42.078 42.059 -0.236 0.000 1.175 43 L HN 0.268 nan 8.230 nan 0.000 0.473 44 Q N 0.593 120.361 119.800 -0.053 0.000 2.492 44 Q HA 0.112 4.451 4.340 -0.000 0.000 0.238 44 Q C 0.005 176.012 176.000 0.011 0.000 1.045 44 Q CA -0.038 55.747 55.803 -0.030 0.000 0.934 44 Q CB 0.784 29.502 28.738 -0.034 0.000 1.276 44 Q HN 0.123 nan 8.270 nan 0.000 0.521 45 K N 0.291 120.699 120.400 0.014 0.000 2.485 45 K HA -0.057 4.263 4.320 -0.000 0.000 0.277 45 K C 0.774 177.412 176.600 0.063 0.000 0.990 45 K CA -0.433 55.878 56.287 0.041 0.000 0.994 45 K CB 0.382 32.897 32.500 0.026 0.000 0.906 45 K HN 0.710 nan 8.250 nan 0.000 0.488 46 C N 1.688 121.053 119.300 0.107 0.000 2.413 46 C HA -0.140 4.319 4.460 -0.000 0.000 0.277 46 C C 2.048 177.195 174.990 0.261 0.000 1.265 46 C CA 1.008 60.148 59.018 0.203 0.000 1.752 46 C CB -0.956 26.905 27.740 0.202 0.000 1.998 46 C HN 0.872 nan 8.230 nan 0.000 0.489 47 A N -0.096 122.820 122.820 0.160 0.000 2.370 47 A HA 0.243 4.563 4.320 -0.000 0.000 0.238 47 A C 0.789 178.373 177.584 -0.000 0.000 1.289 47 A CA 0.140 52.211 52.037 0.056 0.000 0.885 47 A CB -0.537 18.331 19.000 -0.220 0.000 0.961 47 A HN 0.508 nan 8.150 nan 0.000 0.499 48 T N 1.937 116.497 114.554 0.009 0.000 2.939 48 T HA 0.296 4.645 4.350 -0.000 0.000 0.319 48 T C 0.875 175.563 174.700 -0.021 0.000 1.082 48 T CA 0.588 62.680 62.100 -0.013 0.000 1.133 48 T CB 0.415 69.274 68.868 -0.015 0.000 1.019 48 T HN 0.683 nan 8.240 nan 0.000 0.548 49 A N 2.146 124.953 122.820 -0.022 0.000 2.567 49 A HA 0.455 4.775 4.320 -0.000 0.000 0.240 49 A C 1.681 179.249 177.584 -0.026 0.000 1.053 49 A CA 0.275 52.299 52.037 -0.021 0.000 0.755 49 A CB -0.913 18.077 19.000 -0.017 0.000 0.978 49 A HN 1.729 nan 8.150 nan 0.000 0.507 50 G N 0.555 109.338 108.800 -0.028 0.000 2.176 50 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.253 50 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.253 50 G C 0.623 175.481 174.900 -0.069 0.000 0.979 50 G CA 0.578 45.657 45.100 -0.035 0.000 0.641 50 G HN 1.069 nan 8.290 nan 0.000 0.530 51 C N -0.994 118.247 119.300 -0.098 0.000 2.381 51 C HA 0.604 5.064 4.460 -0.000 0.000 0.079 51 C C 1.005 175.807 174.990 -0.313 0.000 2.547 51 C CA -0.322 58.556 59.018 -0.234 0.000 1.903 51 C CB -0.154 27.494 27.740 -0.154 0.000 2.820 51 C HN 0.460 nan 8.230 nan 0.000 0.319 52 H N 2.074 121.221 119.070 0.129 0.000 2.640 52 H HA 0.146 4.702 4.556 -0.000 0.000 0.220 52 H C -0.203 175.230 175.328 0.176 0.000 1.852 52 H CA 0.243 56.408 56.048 0.195 0.000 1.275 52 H CB -0.606 29.319 29.762 0.271 0.000 1.675 52 H HN 0.653 nan 8.280 nan 0.000 0.523 53 D N -1.129 119.342 120.400 0.118 0.000 2.349 53 D HA -0.091 4.549 4.640 -0.000 0.000 0.214 53 D C 0.438 176.776 176.300 0.063 0.000 1.063 53 D CA -0.241 53.790 54.000 0.051 0.000 0.847 53 D CB 0.139 40.943 40.800 0.007 0.000 0.933 53 D HN 0.037 nan 8.370 nan 0.000 0.513 54 N N 1.010 119.783 118.700 0.123 0.000 2.408 54 N HA 0.061 4.800 4.740 -0.000 0.000 0.257 54 N C 0.499 176.096 175.510 0.145 0.000 1.064 54 N CA -0.185 52.931 53.050 0.110 0.000 0.952 54 N CB 0.733 39.285 38.487 0.108 0.000 1.093 54 N HN -0.095 nan 8.380 nan 0.000 0.490 55 M N 0.706 120.362 119.600 0.092 0.000 2.563 55 M HA 0.044 4.524 4.480 -0.000 0.000 0.231 55 M C 0.006 176.365 176.300 0.098 0.000 1.136 55 M CA 0.017 55.379 55.300 0.103 0.000 1.026 55 M CB -1.127 31.497 32.600 0.040 0.000 1.597 55 M HN 0.427 nan 8.290 nan 0.000 0.495 56 D N 2.325 122.775 120.400 0.083 0.000 2.344 56 D HA 0.010 4.650 4.640 -0.000 0.000 0.253 56 D C 1.188 177.524 176.300 0.060 0.000 1.255 56 D CA 0.205 54.234 54.000 0.049 0.000 0.894 56 D CB 0.789 41.609 40.800 0.033 0.000 1.067 56 D HN 0.374 nan 8.370 nan 0.000 0.492 57 K N 3.158 123.560 120.400 0.002 0.000 2.515 57 K HA -0.074 4.245 4.320 -0.000 0.000 0.196 57 K C 0.831 177.323 176.600 -0.179 0.000 1.038 57 K CA 0.567 56.796 56.287 -0.096 0.000 0.967 57 K CB 0.231 32.524 32.500 -0.344 0.000 0.780 57 K HN 0.068 nan 8.250 nan 0.000 0.483 58 K N 1.164 121.505 120.400 -0.098 0.000 2.365 58 K HA 0.005 4.324 4.320 -0.000 0.000 0.197 58 K C -0.011 176.575 176.600 -0.023 0.000 1.042 58 K CA 0.326 56.566 56.287 -0.079 0.000 0.987 58 K CB -0.250 32.210 32.500 -0.067 0.000 0.779 58 K HN 0.256 nan 8.250 nan 0.000 0.484 59 D N 1.766 122.174 120.400 0.014 0.000 2.383 59 D HA 0.030 4.670 4.640 -0.000 0.000 0.252 59 D C 0.159 176.447 176.300 -0.021 0.000 1.166 59 D CA 0.320 54.325 54.000 0.009 0.000 0.879 59 D CB 0.751 41.577 40.800 0.042 0.000 1.164 59 D HN -0.110 nan 8.370 nan 0.000 0.462 60 K N 1.549 121.867 120.400 -0.137 0.000 2.387 60 K HA 0.095 4.415 4.320 -0.000 0.000 0.203 60 K C 0.632 176.875 176.600 -0.595 0.000 1.030 60 K CA -0.306 55.715 56.287 -0.444 0.000 1.099 60 K CB 0.385 32.726 32.500 -0.265 0.000 0.863 60 K HN 0.473 nan 8.250 nan 0.000 0.529 61 S N -0.011 115.540 115.700 -0.249 0.000 2.608 61 S HA 0.202 4.672 4.470 -0.000 0.000 0.261 61 S C 1.483 176.075 174.600 -0.014 0.000 1.314 61 S CA -0.106 58.020 58.200 -0.123 0.000 0.992 61 S CB 1.454 64.637 63.200 -0.028 0.000 0.935 61 S HN 0.181 nan 8.310 nan 0.000 0.564 62 A N 1.497 124.388 122.820 0.119 0.000 1.978 62 A HA -0.136 4.183 4.320 -0.000 0.000 0.220 62 A C 2.143 179.966 177.584 0.399 0.000 1.170 62 A CA 1.733 53.953 52.037 0.305 0.000 0.636 62 A CB -0.985 18.163 19.000 0.247 0.000 0.810 62 A HN 0.995 nan 8.150 nan 0.000 0.448 63 K N -0.207 120.333 120.400 0.233 0.000 2.439 63 K HA 0.075 4.395 4.320 -0.000 0.000 0.197 63 K C 0.866 177.648 176.600 0.303 0.000 1.041 63 K CA 0.608 57.020 56.287 0.209 0.000 0.970 63 K CB -0.575 31.980 32.500 0.092 0.000 0.773 63 K HN 0.249 nan 8.250 nan 0.000 0.479 64 G N 1.208 110.194 108.800 0.310 0.000 2.335 64 G HA2 -0.051 3.908 3.960 -0.000 0.000 0.268 64 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.268 64 G C -0.136 175.006 174.900 0.402 0.000 1.228 64 G CA -0.544 44.746 45.100 0.318 0.000 0.968 64 G HN 0.367 nan 8.290 nan 0.000 0.459 65 Y N 3.532 123.981 120.300 0.247 0.000 2.145 65 Y HA -0.235 4.315 4.550 -0.001 0.000 0.286 65 Y C 2.373 178.390 175.900 0.195 0.000 1.145 65 Y CA 1.910 60.130 58.100 0.199 0.000 1.148 65 Y CB -0.166 38.397 38.460 0.173 0.000 0.981 65 Y HN 0.665 nan 8.280 nan 0.000 0.507 66 Y N 0.228 120.635 120.300 0.179 0.000 2.128 66 Y HA -0.357 4.193 4.550 -0.000 0.000 0.284 66 Y C 2.746 178.757 175.900 0.185 0.000 1.154 66 Y CA 2.390 60.583 58.100 0.154 0.000 1.149 66 Y CB -1.034 37.487 38.460 0.100 0.000 0.976 66 Y HN 0.429 nan 8.280 nan 0.000 0.505 67 H N -0.005 119.222 119.070 0.263 0.000 2.319 67 H HA -0.193 4.363 4.556 -0.000 0.000 0.297 67 H C 2.102 177.409 175.328 -0.035 0.000 1.097 67 H CA 2.136 58.272 56.048 0.147 0.000 1.285 67 H CB -0.615 29.235 29.762 0.147 0.000 1.368 67 H HN 0.369 nan 8.280 nan 0.000 0.495 68 A N 0.263 122.916 122.820 -0.277 0.000 2.070 68 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 68 A C 2.062 179.339 177.584 -0.512 0.000 1.159 68 A CA 1.674 53.414 52.037 -0.495 0.000 0.656 68 A CB -0.296 18.323 19.000 -0.636 0.000 0.800 68 A HN 0.481 nan 8.150 nan 0.000 0.453 69 M N -1.906 117.377 119.600 -0.529 0.000 2.516 69 M HA 0.132 4.612 4.480 -0.000 0.000 0.259 69 M C 1.092 176.935 176.300 -0.761 0.000 1.146 69 M CA 1.127 56.021 55.300 -0.677 0.000 1.122 69 M CB -0.894 31.204 32.600 -0.836 0.000 1.341 69 M HN 0.581 nan 8.290 nan 0.000 0.478 70 H N -1.099 117.679 119.070 -0.487 0.000 3.017 70 H HA 0.239 4.795 4.556 -0.000 0.000 0.255 70 H C -0.217 174.976 175.328 -0.225 0.000 0.990 70 H CA -0.238 55.569 56.048 -0.400 0.000 1.205 70 H CB 0.702 30.085 29.762 -0.632 0.000 1.460 70 H HN 0.109 nan 8.280 nan 0.000 0.478 71 D N 0.961 121.286 120.400 -0.126 0.000 2.229 71 D HA 0.236 4.876 4.640 -0.000 0.000 0.249 71 D C 0.049 176.300 176.300 -0.082 0.000 1.027 71 D CA -0.341 53.633 54.000 -0.043 0.000 0.923 71 D CB 1.549 42.372 40.800 0.038 0.000 1.174 71 D HN 0.092 nan 8.370 nan 0.000 0.443 72 K N -0.445 119.945 120.400 -0.017 0.000 2.098 72 K HA 0.501 4.820 4.320 -0.000 0.000 0.244 72 K C 0.826 177.421 176.600 -0.008 0.000 1.014 72 K CA -0.522 55.753 56.287 -0.021 0.000 0.917 72 K CB 0.924 33.424 32.500 0.001 0.000 1.072 72 K HN 0.570 nan 8.250 nan 0.000 0.477 73 G N 0.837 109.625 108.800 -0.020 0.000 2.143 73 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 73 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 73 G C 0.125 175.011 174.900 -0.022 0.000 0.991 73 G CA 0.620 45.712 45.100 -0.013 0.000 0.689 73 G HN 0.672 nan 8.290 nan 0.000 0.522 74 T N -2.642 111.877 114.554 -0.058 0.000 2.918 74 T HA 0.617 4.966 4.350 -0.000 0.000 0.283 74 T C 1.238 175.843 174.700 -0.159 0.000 1.001 74 T CA 0.177 62.227 62.100 -0.085 0.000 1.041 74 T CB 2.257 71.036 68.868 -0.149 0.000 1.028 74 T HN 0.235 nan 8.240 nan 0.000 0.511 75 K N -0.066 120.188 120.400 -0.244 0.000 2.148 75 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 75 K C -0.492 175.616 176.600 -0.820 0.000 1.050 75 K CA 0.832 56.815 56.287 -0.507 0.000 0.942 75 K CB -0.054 32.074 32.500 -0.622 0.000 0.724 75 K HN 0.604 nan 8.250 nan 0.000 0.446 76 F N 1.408 121.265 119.950 -0.155 0.000 2.492 76 F HA 0.346 4.873 4.527 -0.000 0.000 0.327 76 F C 0.112 175.824 175.800 -0.146 0.000 1.079 76 F CA -1.273 56.634 58.000 -0.156 0.000 0.967 76 F CB 1.085 39.947 39.000 -0.229 0.000 1.169 76 F HN -0.351 nan 8.300 nan 0.000 0.472 77 K N 1.428 121.849 120.400 0.035 0.000 2.448 77 K HA 0.165 4.485 4.320 -0.000 0.000 0.278 77 K C 0.234 176.779 176.600 -0.092 0.000 1.009 77 K CA -0.063 56.203 56.287 -0.036 0.000 0.995 77 K CB 0.801 33.291 32.500 -0.015 0.000 0.917 77 K HN 0.821 nan 8.250 nan 0.000 0.481 78 S N 0.681 116.287 115.700 -0.157 0.000 2.669 78 S HA 0.094 4.564 4.470 -0.000 0.000 0.270 78 S C 1.542 175.980 174.600 -0.271 0.000 1.225 78 S CA -0.755 57.293 58.200 -0.252 0.000 0.991 78 S CB 0.738 63.754 63.200 -0.306 0.000 0.987 78 S HN 0.635 nan 8.310 nan 0.000 0.552 79 C N 0.576 119.644 119.300 -0.387 0.000 2.367 79 C HA -0.099 4.361 4.460 -0.000 0.000 0.276 79 C C 2.752 177.425 174.990 -0.528 0.000 1.195 79 C CA 0.803 59.526 59.018 -0.491 0.000 1.756 79 C CB -1.839 25.558 27.740 -0.572 0.000 2.046 79 C HN 0.774 nan 8.230 nan 0.000 0.453 80 V N 1.454 121.119 119.914 -0.416 0.000 2.358 80 V HA -0.053 4.066 4.120 -0.000 0.000 0.246 80 V C 2.709 178.736 176.094 -0.111 0.000 1.047 80 V CA 2.305 64.459 62.300 -0.244 0.000 1.035 80 V CB -1.620 30.104 31.823 -0.165 0.000 0.658 80 V HN 0.686 nan 8.190 nan 0.000 0.452 81 G N -1.164 107.564 108.800 -0.120 0.000 2.459 81 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.217 81 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.217 81 G C 1.919 176.811 174.900 -0.013 0.000 1.183 81 G CA 1.279 46.344 45.100 -0.058 0.000 0.776 81 G HN 0.533 nan 8.290 nan 0.000 0.552 82 C N 0.139 119.432 119.300 -0.011 0.000 2.429 82 C HA -0.027 4.433 4.460 -0.000 0.000 0.277 82 C C 2.542 177.624 174.990 0.154 0.000 1.262 82 C CA 1.353 60.410 59.018 0.065 0.000 1.733 82 C CB -1.399 26.394 27.740 0.089 0.000 2.010 82 C HN 0.619 nan 8.230 nan 0.000 0.483 83 H N -0.318 118.739 119.070 -0.021 0.000 2.387 83 H HA -0.084 4.471 4.556 -0.000 0.000 0.299 83 H C 2.225 177.543 175.328 -0.016 0.000 1.090 83 H CA 1.538 57.576 56.048 -0.017 0.000 1.332 83 H CB -0.083 29.666 29.762 -0.021 0.000 1.386 83 H HN 0.457 nan 8.280 nan 0.000 0.516 84 L N 0.752 122.042 121.223 0.111 0.000 2.012 84 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 84 L C 2.372 179.263 176.870 0.035 0.000 1.073 84 L CA 1.413 56.286 54.840 0.055 0.000 0.748 84 L CB -0.277 41.804 42.059 0.036 0.000 0.891 84 L HN 0.340 nan 8.230 nan 0.000 0.431 85 E N -0.765 119.455 120.200 0.033 0.000 2.110 85 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 85 E C 2.092 178.699 176.600 0.010 0.000 0.988 85 E CA 1.697 58.108 56.400 0.019 0.000 0.804 85 E CB -0.132 29.578 29.700 0.017 0.000 0.745 85 E HN 0.475 nan 8.360 nan 0.000 0.458 86 T N 0.864 115.425 114.554 0.012 0.000 2.746 86 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 86 T C 2.002 176.684 174.700 -0.031 0.000 1.039 86 T CA 1.269 63.357 62.100 -0.020 0.000 1.142 86 T CB -0.163 68.674 68.868 -0.053 0.000 0.866 86 T HN 0.239 nan 8.240 nan 0.000 0.444 87 A N 0.681 123.488 122.820 -0.022 0.000 1.968 87 A HA 0.411 4.731 4.320 -0.000 0.000 0.217 87 A C 1.925 179.502 177.584 -0.012 0.000 1.169 87 A CA 1.491 53.515 52.037 -0.023 0.000 0.638 87 A CB -1.283 17.711 19.000 -0.010 0.000 0.812 87 A HN 0.716 nan 8.150 nan 0.000 0.446 88 G N -0.947 107.851 108.800 -0.003 0.000 2.611 88 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.301 88 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.301 88 G C 1.178 176.079 174.900 0.001 0.000 1.233 88 G CA 1.236 46.335 45.100 -0.001 0.000 0.993 88 G HN 1.590 nan 8.290 nan 0.000 0.553 89 A N -0.077 122.742 122.820 -0.001 0.000 2.275 89 A HA 0.419 4.739 4.320 -0.000 0.000 0.212 89 A C 0.941 178.524 177.584 -0.002 0.000 1.201 89 A CA 1.338 53.375 52.037 0.000 0.000 0.843 89 A CB -0.041 18.958 19.000 -0.000 0.000 0.873 89 A HN 0.724 nan 8.150 nan 0.000 0.492 90 D N 0.741 121.138 120.400 -0.005 0.000 2.352 90 D HA 0.440 5.080 4.640 -0.000 0.000 0.245 90 D C 1.198 177.495 176.300 -0.005 0.000 1.224 90 D CA 0.504 54.499 54.000 -0.008 0.000 0.879 90 D CB 1.225 42.016 40.800 -0.015 0.000 1.057 90 D HN 0.128 nan 8.370 nan 0.000 0.491 91 A N 4.259 127.078 122.820 -0.002 0.000 1.933 91 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 91 A C 2.120 179.705 177.584 0.001 0.000 1.175 91 A CA 1.729 53.768 52.037 0.003 0.000 0.628 91 A CB -0.464 18.538 19.000 0.004 0.000 0.814 91 A HN 0.647 nan 8.150 nan 0.000 0.444 92 A N -0.223 122.595 122.820 -0.004 0.000 1.877 92 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 92 A C 2.092 179.670 177.584 -0.011 0.000 1.186 92 A CA 1.752 53.785 52.037 -0.006 0.000 0.620 92 A CB -0.350 18.644 19.000 -0.010 0.000 0.822 92 A HN 0.350 nan 8.150 nan 0.000 0.443 93 K N 0.145 120.534 120.400 -0.018 0.000 2.148 93 K HA -0.072 4.247 4.320 -0.000 0.000 0.204 93 K C 1.876 178.466 176.600 -0.017 0.000 1.050 93 K CA 1.259 57.528 56.287 -0.030 0.000 0.942 93 K CB -0.274 32.200 32.500 -0.043 0.000 0.724 93 K HN 0.529 nan 8.250 nan 0.000 0.446 94 K N 0.941 121.340 120.400 -0.001 0.000 2.026 94 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 94 K C 2.138 178.754 176.600 0.026 0.000 1.048 94 K CA 1.336 57.633 56.287 0.016 0.000 0.929 94 K CB -0.085 32.426 32.500 0.018 0.000 0.713 94 K HN -0.096 nan 8.250 nan 0.000 0.439 95 K N 1.877 122.289 120.400 0.020 0.000 2.002 95 K HA -0.192 4.127 4.320 -0.000 0.000 0.209 95 K C 1.925 178.543 176.600 0.031 0.000 1.048 95 K CA 1.796 58.100 56.287 0.028 0.000 0.930 95 K CB -0.240 32.272 32.500 0.021 0.000 0.714 95 K HN 0.150 nan 8.250 nan 0.000 0.438 96 E N -0.274 119.933 120.200 0.012 0.000 2.077 96 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 96 E C 1.670 178.280 176.600 0.016 0.000 0.989 96 E CA 1.392 57.795 56.400 0.005 0.000 0.800 96 E CB 0.035 29.721 29.700 -0.023 0.000 0.746 96 E HN 0.395 nan 8.360 nan 0.000 0.452 97 L N -0.669 120.562 121.223 0.014 0.000 2.556 97 L HA 0.104 4.444 4.340 -0.000 0.000 0.226 97 L C 2.040 179.031 176.870 0.201 0.000 1.089 97 L CA 0.991 55.866 54.840 0.058 0.000 0.864 97 L CB 0.537 42.519 42.059 -0.128 0.000 1.067 97 L HN 0.189 nan 8.230 nan 0.000 0.477 98 T N -4.274 110.349 114.554 0.115 0.000 3.016 98 T HA 0.199 4.549 4.350 -0.000 0.000 0.271 98 T C 0.957 175.717 174.700 0.100 0.000 0.968 98 T CA 0.143 62.308 62.100 0.108 0.000 0.891 98 T CB 0.226 69.147 68.868 0.087 0.000 1.149 98 T HN 0.078 nan 8.240 nan 0.000 0.524 99 G N 0.274 109.130 108.800 0.094 0.000 2.491 99 G HA2 0.321 4.281 3.960 -0.000 0.000 0.238 99 G HA3 0.321 4.281 3.960 -0.000 0.000 0.238 99 G C 1.003 175.991 174.900 0.148 0.000 1.277 99 G CA -0.201 44.958 45.100 0.098 0.000 0.851 99 G HN 0.453 nan 8.290 nan 0.000 0.573 100 C N 0.383 119.765 119.300 0.138 0.000 2.468 100 C HA 0.202 4.662 4.460 -0.000 0.000 0.277 100 C C 1.279 176.358 174.990 0.148 0.000 1.400 100 C CA 0.484 59.603 59.018 0.168 0.000 1.770 100 C CB -1.497 26.301 27.740 0.097 0.000 1.905 100 C HN 0.784 nan 8.230 nan 0.000 0.519 101 K N -1.167 119.304 120.400 0.118 0.000 2.509 101 K HA 0.529 4.849 4.320 -0.000 0.000 0.266 101 K C 0.299 176.957 176.600 0.096 0.000 0.987 101 K CA -0.083 56.267 56.287 0.104 0.000 0.868 101 K CB 1.022 33.553 32.500 0.053 0.000 1.421 101 K HN 0.088 nan 8.250 nan 0.000 0.444 102 G N 0.689 109.543 108.800 0.089 0.000 2.283 102 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.280 102 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.280 102 G C -0.079 174.860 174.900 0.065 0.000 1.029 102 G CA 0.846 45.986 45.100 0.067 0.000 0.840 102 G HN 1.066 nan 8.290 nan 0.000 0.505 103 S N -1.975 113.776 115.700 0.085 0.000 2.766 103 S HA 0.703 5.173 4.470 -0.000 0.000 0.307 103 S C 1.156 175.786 174.600 0.049 0.000 1.121 103 S CA -0.231 58.009 58.200 0.067 0.000 0.980 103 S CB 1.664 64.916 63.200 0.087 0.000 1.159 103 S HN 0.160 nan 8.310 nan 0.000 0.546 104 K N -0.444 119.976 120.400 0.032 0.000 2.283 104 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 104 K C 1.789 178.390 176.600 0.001 0.000 1.048 104 K CA 1.042 57.339 56.287 0.017 0.000 0.948 104 K CB -0.529 31.974 32.500 0.005 0.000 0.742 104 K HN 0.561 nan 8.250 nan 0.000 0.458 105 C N 0.009 119.292 119.300 -0.029 0.000 2.543 105 C HA -0.013 4.447 4.460 -0.000 0.000 0.281 105 C C 1.156 176.005 174.990 -0.234 0.000 1.276 105 C CA 0.122 59.033 59.018 -0.179 0.000 1.700 105 C CB -0.534 27.014 27.740 -0.319 0.000 2.093 105 C HN 0.391 nan 8.230 nan 0.000 0.488 106 H N 1.391 120.497 119.070 0.059 0.000 2.680 106 H HA 0.306 4.861 4.556 -0.000 0.000 0.260 106 H C 0.367 175.726 175.328 0.050 0.000 1.328 106 H CA 0.007 56.092 56.048 0.061 0.000 1.269 106 H CB 0.458 30.265 29.762 0.074 0.000 1.446 106 H HN 0.495 nan 8.280 nan 0.000 0.527 107 S N 0.000 115.780 115.700 0.133 0.000 2.498 107 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 107 S CA 0.000 58.252 58.200 0.086 0.000 1.107 107 S CB 0.000 63.234 63.200 0.056 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517