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 43c9_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPSS LAMSVGQKVT MScKSSSNQK NYLAWYQQKP GQSPKLLVYF DATA SEQUENCE ASTRESGVPD RFIGSGSGTD FTLTISSVQA EDQADYFcQQ HYRAPRTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.312 176.300 0.020 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 V N 2.427 122.354 119.914 0.022 0.000 2.484 2 V HA 0.054 4.174 4.120 -0.000 0.000 0.276 2 V C 0.763 176.871 176.094 0.023 0.000 0.976 2 V CA 0.170 62.489 62.300 0.033 0.000 1.141 2 V CB 0.364 32.216 31.823 0.047 0.000 0.975 2 V HN 0.042 nan 8.190 nan 0.000 0.466 3 V N 7.850 127.784 119.914 0.032 0.000 2.427 3 V HA 0.237 4.357 4.120 -0.000 0.000 0.268 3 V C 0.457 176.574 176.094 0.039 0.000 1.046 3 V CA -0.250 62.071 62.300 0.035 0.000 0.970 3 V CB 1.120 32.966 31.823 0.038 0.000 1.001 3 V HN 0.703 nan 8.190 nan 0.000 0.476 4 M N 4.564 124.185 119.600 0.036 0.000 2.113 4 M HA 0.372 4.852 4.480 -0.000 0.000 0.352 4 M C -0.017 176.321 176.300 0.064 0.000 1.170 4 M CA 0.026 55.347 55.300 0.036 0.000 1.053 4 M CB 0.798 33.402 32.600 0.008 0.000 1.601 4 M HN 0.465 nan 8.290 nan 0.000 0.459 5 T N 4.293 118.890 114.554 0.071 0.000 2.815 5 T HA 0.449 4.799 4.350 -0.000 0.000 0.289 5 T C 0.022 174.783 174.700 0.103 0.000 1.000 5 T CA -0.593 61.558 62.100 0.084 0.000 0.958 5 T CB 1.415 70.327 68.868 0.073 0.000 0.944 5 T HN 0.513 nan 8.240 nan 0.000 0.442 6 Q N 1.499 121.370 119.800 0.118 0.000 2.193 6 Q HA 0.753 5.093 4.340 -0.000 0.000 0.246 6 Q C -0.507 175.570 176.000 0.129 0.000 0.959 6 Q CA -0.805 55.088 55.803 0.150 0.000 0.904 6 Q CB 1.671 30.516 28.738 0.178 0.000 1.238 6 Q HN 0.489 nan 8.270 nan 0.000 0.469 7 T N 1.869 116.508 114.554 0.142 0.000 3.159 7 T HA 0.361 4.710 4.350 -0.000 0.000 0.343 7 T C -2.678 172.076 174.700 0.090 0.000 1.364 7 T CA -0.884 61.276 62.100 0.100 0.000 1.102 7 T CB 1.890 70.811 68.868 0.087 0.000 1.263 7 T HN 0.419 nan 8.240 nan 0.000 0.477 8 P HA 0.258 nan 4.420 nan 0.000 0.279 8 P C 0.817 178.148 177.300 0.052 0.000 1.276 8 P CA -0.473 62.657 63.100 0.049 0.000 0.801 8 P CB 0.708 32.427 31.700 0.031 0.000 1.127 9 S N -1.092 114.635 115.700 0.046 0.000 2.515 9 S HA 0.043 4.512 4.470 -0.000 0.000 0.231 9 S C 0.506 175.126 174.600 0.033 0.000 0.987 9 S CA 0.534 58.759 58.200 0.043 0.000 0.936 9 S CB -0.933 62.292 63.200 0.042 0.000 0.766 9 S HN 0.702 nan 8.310 nan 0.000 0.528 10 S N 0.161 115.879 115.700 0.030 0.000 2.606 10 S HA 0.583 5.053 4.470 -0.000 0.000 0.290 10 S C -1.176 173.436 174.600 0.020 0.000 1.103 10 S CA -0.967 57.249 58.200 0.027 0.000 0.870 10 S CB 0.655 63.870 63.200 0.025 0.000 1.077 10 S HN 1.051 nan 8.310 nan 0.000 0.448 11 L N -0.861 120.372 121.223 0.017 0.000 2.540 11 L HA 1.068 5.408 4.340 -0.000 0.000 0.256 11 L C -1.103 175.772 176.870 0.008 0.000 1.001 11 L CA -1.319 53.525 54.840 0.008 0.000 0.843 11 L CB 1.533 43.589 42.059 -0.004 0.000 1.436 11 L HN 1.147 nan 8.230 nan 0.000 0.410 12 A N 3.090 125.912 122.820 0.003 0.000 2.311 12 A HA 0.865 5.185 4.320 -0.000 0.000 0.306 12 A C -0.491 177.089 177.584 -0.006 0.000 1.189 12 A CA -0.612 51.427 52.037 0.003 0.000 0.791 12 A CB 1.300 20.303 19.000 0.005 0.000 1.172 12 A HN 0.694 nan 8.150 nan 0.000 0.481 13 M N 0.591 120.186 119.600 -0.009 0.000 2.819 13 M HA 0.609 5.089 4.480 -0.000 0.000 0.300 13 M C 0.073 176.364 176.300 -0.015 0.000 1.237 13 M CA -0.549 54.739 55.300 -0.020 0.000 0.813 13 M CB 1.835 34.413 32.600 -0.036 0.000 1.755 13 M HN 0.631 nan 8.290 nan 0.000 0.484 14 S N -0.160 115.527 115.700 -0.022 0.000 2.548 14 S HA 0.583 5.053 4.470 -0.000 0.000 0.286 14 S C -0.898 173.687 174.600 -0.025 0.000 1.098 14 S CA -0.606 57.584 58.200 -0.018 0.000 0.930 14 S CB 1.543 64.734 63.200 -0.016 0.000 1.070 14 S HN 0.393 nan 8.310 nan 0.000 0.480 15 V N 3.721 123.624 119.914 -0.020 0.000 2.681 15 V HA 0.257 4.377 4.120 -0.000 0.000 0.306 15 V C 1.750 177.824 176.094 -0.033 0.000 1.077 15 V CA 1.959 64.244 62.300 -0.025 0.000 1.224 15 V CB 0.015 31.828 31.823 -0.016 0.000 0.879 15 V HN 1.448 nan 8.190 nan 0.000 0.494 16 G N 3.249 112.021 108.800 -0.046 0.000 2.195 16 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.246 16 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.246 16 G C 0.095 174.960 174.900 -0.059 0.000 0.984 16 G CA 0.281 45.351 45.100 -0.051 0.000 0.633 16 G HN 0.700 nan 8.290 nan 0.000 0.525 17 Q N 0.079 119.842 119.800 -0.062 0.000 2.227 17 Q HA 0.531 4.871 4.340 -0.000 0.000 0.245 17 Q C 0.196 176.144 176.000 -0.087 0.000 0.926 17 Q CA -0.570 55.194 55.803 -0.065 0.000 0.895 17 Q CB 1.363 30.069 28.738 -0.053 0.000 1.230 17 Q HN 0.258 nan 8.270 nan 0.000 0.450 18 K N 1.300 121.649 120.400 -0.085 0.000 2.339 18 K HA 0.251 4.571 4.320 -0.000 0.000 0.286 18 K C -1.231 175.304 176.600 -0.108 0.000 1.050 18 K CA -0.191 56.034 56.287 -0.103 0.000 0.956 18 K CB 0.587 33.036 32.500 -0.085 0.000 0.990 18 K HN 0.332 nan 8.250 nan 0.000 0.475 19 V N 3.866 123.694 119.914 -0.144 0.000 2.417 19 V HA 0.271 4.391 4.120 -0.000 0.000 0.291 19 V C -0.469 175.528 176.094 -0.163 0.000 1.024 19 V CA -0.599 61.611 62.300 -0.150 0.000 0.861 19 V CB 1.907 33.618 31.823 -0.186 0.000 0.985 19 V HN 0.836 nan 8.190 nan 0.000 0.436 20 T N 7.046 121.524 114.554 -0.126 0.000 2.809 20 T HA 0.641 4.991 4.350 -0.000 0.000 0.284 20 T C -0.409 174.234 174.700 -0.096 0.000 0.992 20 T CA -0.416 61.614 62.100 -0.117 0.000 0.957 20 T CB 0.958 69.781 68.868 -0.075 0.000 0.942 20 T HN 0.708 nan 8.240 nan 0.000 0.439 21 M N 1.270 120.796 119.600 -0.123 0.000 2.393 21 M HA 0.755 5.235 4.480 -0.000 0.000 0.299 21 M C -0.481 175.859 176.300 0.067 0.000 1.103 21 M CA -0.882 54.393 55.300 -0.043 0.000 0.910 21 M CB 2.170 34.725 32.600 -0.075 0.000 1.659 21 M HN 0.440 nan 8.290 nan 0.000 0.445 22 S N 1.920 117.724 115.700 0.174 0.000 2.654 22 S HA 0.768 5.238 4.470 -0.000 0.000 0.283 22 S C -0.979 173.863 174.600 0.403 0.000 1.180 22 S CA -0.455 57.912 58.200 0.278 0.000 1.021 22 S CB 1.643 64.940 63.200 0.162 0.000 1.018 22 S HN 0.988 nan 8.310 nan 0.000 0.532 23 c N 4.549 123.400 118.600 0.419 0.000 2.551 23 c HA 0.732 5.302 4.570 -0.000 0.000 0.332 23 c C -1.504 172.737 174.090 0.252 0.000 1.139 23 c CA -0.590 55.891 56.329 0.254 0.000 1.328 23 c CB 0.267 42.758 42.510 -0.031 0.000 1.903 23 c HN 0.985 nan 8.230 nan 0.000 0.459 24 K N 4.019 124.523 120.400 0.173 0.000 2.422 24 K HA 0.633 4.952 4.320 -0.000 0.000 0.251 24 K C -0.550 176.130 176.600 0.133 0.000 0.933 24 K CA -0.230 56.161 56.287 0.174 0.000 0.798 24 K CB 2.339 34.908 32.500 0.115 0.000 1.238 24 K HN 0.823 nan 8.250 nan 0.000 0.428 25 S N -0.566 115.227 115.700 0.155 0.000 2.593 25 S HA 0.152 4.621 4.470 -0.000 0.000 0.297 25 S C 0.958 175.608 174.600 0.082 0.000 1.112 25 S CA -0.689 57.573 58.200 0.105 0.000 1.043 25 S CB 1.575 64.844 63.200 0.116 0.000 1.054 25 S HN 0.626 nan 8.310 nan 0.000 0.516 26 S N 0.594 116.332 115.700 0.063 0.000 2.603 26 S HA 0.096 4.565 4.470 -0.000 0.000 0.229 26 S C 1.071 175.703 174.600 0.054 0.000 0.972 26 S CA 0.609 58.840 58.200 0.053 0.000 0.935 26 S CB -0.563 62.664 63.200 0.045 0.000 0.769 26 S HN 1.549 nan 8.310 nan 0.000 0.536 27 S N 1.650 117.396 115.700 0.076 0.000 1.283 27 S HA -0.195 4.275 4.470 -0.000 0.000 0.252 27 S C 0.728 175.359 174.600 0.052 0.000 0.639 27 S CA 0.831 59.069 58.200 0.064 0.000 1.038 27 S CB -1.975 61.273 63.200 0.081 0.000 1.062 27 S HN 0.791 nan 8.310 nan 0.000 0.489 28 N N 0.865 119.604 118.700 0.065 0.000 2.143 28 N HA 0.238 4.978 4.740 -0.000 0.000 0.222 28 N C 0.196 175.702 175.510 -0.006 0.000 1.264 28 N CA 0.799 53.863 53.050 0.023 0.000 0.897 28 N CB 0.026 38.528 38.487 0.025 0.000 1.092 28 N HN 0.414 nan 8.380 nan 0.000 0.516 29 Q N -0.094 119.721 119.800 0.025 0.000 2.468 29 Q HA -0.179 4.161 4.340 -0.000 0.000 0.256 29 Q C -0.930 175.060 176.000 -0.017 0.000 0.984 29 Q CA 1.061 56.871 55.803 0.010 0.000 1.110 29 Q CB -1.815 26.920 28.738 -0.005 0.000 1.527 29 Q HN 0.650 nan 8.270 nan 0.000 0.535 30 K N 1.008 121.386 120.400 -0.036 0.000 2.130 30 K HA 0.352 4.672 4.320 -0.000 0.000 0.268 30 K C 0.250 176.849 176.600 -0.001 0.000 0.983 30 K CA -0.590 55.609 56.287 -0.146 0.000 0.893 30 K CB 0.860 33.060 32.500 -0.500 0.000 1.066 30 K HN 0.030 nan 8.250 nan 0.000 0.450 31 N N 2.647 121.378 118.700 0.052 0.000 2.414 31 N HA 0.088 4.827 4.740 -0.000 0.000 0.256 31 N C -0.963 174.633 175.510 0.144 0.000 1.029 31 N CA -0.195 52.960 53.050 0.175 0.000 0.948 31 N CB 0.626 39.321 38.487 0.347 0.000 1.102 31 N HN 0.407 nan 8.380 nan 0.000 0.496 32 Y N 2.531 122.921 120.300 0.149 0.000 2.568 32 Y HA 0.229 4.779 4.550 0.000 0.000 0.338 32 Y C 0.100 175.998 175.900 -0.003 0.000 1.245 32 Y CA -0.228 57.987 58.100 0.192 0.000 1.667 32 Y CB 0.060 38.701 38.460 0.303 0.000 1.568 32 Y HN 0.390 nan 8.280 nan 0.000 0.471 33 L N 1.952 123.139 121.223 -0.060 0.000 2.464 33 L HA 0.912 5.252 4.340 -0.000 0.000 0.266 33 L C -1.154 175.565 176.870 -0.252 0.000 0.965 33 L CA -0.501 54.154 54.840 -0.308 0.000 0.833 33 L CB 1.535 43.051 42.059 -0.906 0.000 1.296 33 L HN 0.304 nan 8.230 nan 0.000 0.405 34 A N 3.377 126.062 122.820 -0.226 0.000 2.384 34 A HA 0.853 5.173 4.320 -0.000 0.000 0.312 34 A C -1.995 175.325 177.584 -0.441 0.000 1.113 34 A CA -0.471 51.402 52.037 -0.273 0.000 0.779 34 A CB 0.896 19.751 19.000 -0.241 0.000 1.307 34 A HN 0.739 nan 8.150 nan 0.000 0.436 35 W N -0.295 120.755 121.300 -0.416 0.000 2.689 35 W HA 0.689 5.349 4.660 -0.001 0.000 0.340 35 W C -1.188 175.023 176.519 -0.512 0.000 1.060 35 W CA 0.046 57.248 57.345 -0.239 0.000 1.218 35 W CB 1.734 31.168 29.460 -0.043 0.000 1.410 35 W HN 0.636 nan 8.180 nan 0.000 0.528 36 Y N 0.640 121.229 120.300 0.482 0.000 2.581 36 Y HA 0.416 4.966 4.550 0.000 0.000 0.345 36 Y C -0.397 175.653 175.900 0.250 0.000 1.036 36 Y CA -1.450 56.837 58.100 0.311 0.000 1.042 36 Y CB 2.197 40.838 38.460 0.301 0.000 1.289 36 Y HN 0.309 nan 8.280 nan 0.000 0.471 37 Q N 2.040 121.956 119.800 0.194 0.000 2.337 37 Q HA 0.450 4.790 4.340 -0.000 0.000 0.270 37 Q C -1.727 174.242 176.000 -0.052 0.000 1.043 37 Q CA -0.864 54.828 55.803 -0.186 0.000 0.794 37 Q CB 2.252 30.815 28.738 -0.290 0.000 1.281 37 Q HN 0.798 nan 8.270 nan 0.000 0.446 38 Q N 3.411 123.152 119.800 -0.098 0.000 2.290 38 Q HA 0.393 4.733 4.340 -0.000 0.000 0.269 38 Q C -1.515 174.458 176.000 -0.046 0.000 1.016 38 Q CA -0.488 55.323 55.803 0.012 0.000 0.754 38 Q CB 1.597 30.443 28.738 0.181 0.000 1.247 38 Q HN 0.528 nan 8.270 nan 0.000 0.451 39 K N 3.351 123.732 120.400 -0.030 0.000 2.139 39 K HA 0.501 4.820 4.320 -0.000 0.000 0.243 39 K C -2.500 174.101 176.600 0.000 0.000 0.983 39 K CA -2.087 54.188 56.287 -0.019 0.000 0.890 39 K CB 1.014 33.508 32.500 -0.011 0.000 1.090 39 K HN 0.423 nan 8.250 nan 0.000 0.445 40 P HA -0.125 nan 4.420 nan 0.000 0.259 40 P C 0.128 177.431 177.300 0.004 0.000 1.163 40 P CA 1.148 64.253 63.100 0.009 0.000 0.760 40 P CB 0.115 31.821 31.700 0.010 0.000 0.762 41 G N 2.164 110.965 108.800 0.002 0.000 2.321 41 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.287 41 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.287 41 G C -0.124 174.772 174.900 -0.007 0.000 1.018 41 G CA 0.023 45.121 45.100 -0.004 0.000 0.855 41 G HN 0.608 nan 8.290 nan 0.000 0.507 42 Q N -0.685 119.111 119.800 -0.007 0.000 2.423 42 Q HA 0.600 4.940 4.340 -0.000 0.000 0.278 42 Q C 0.382 176.373 176.000 -0.015 0.000 1.097 42 Q CA -0.289 55.508 55.803 -0.009 0.000 0.809 42 Q CB 1.976 30.712 28.738 -0.004 0.000 1.391 42 Q HN 0.554 nan 8.270 nan 0.000 0.428 43 S N 0.882 116.569 115.700 -0.021 0.000 2.600 43 S HA 0.432 4.902 4.470 -0.000 0.000 0.265 43 S C -2.413 172.177 174.600 -0.016 0.000 1.325 43 S CA -0.933 57.246 58.200 -0.035 0.000 1.002 43 S CB 0.293 63.469 63.200 -0.040 0.000 0.921 43 S HN 0.249 nan 8.310 nan 0.000 0.554 44 P HA 0.479 nan 4.420 nan 0.000 0.274 44 P C -1.046 176.303 177.300 0.080 0.000 1.231 44 P CA -0.480 62.639 63.100 0.032 0.000 0.790 44 P CB 0.411 32.083 31.700 -0.046 0.000 0.951 45 K N 1.324 121.811 120.400 0.145 0.000 2.316 45 K HA 0.513 4.833 4.320 -0.000 0.000 0.251 45 K C -0.860 175.887 176.600 0.245 0.000 0.934 45 K CA -0.846 55.526 56.287 0.142 0.000 0.802 45 K CB 1.091 33.618 32.500 0.045 0.000 1.171 45 K HN 0.267 nan 8.250 nan 0.000 0.426 46 L N 3.556 124.904 121.223 0.208 0.000 2.416 46 L HA 0.220 4.560 4.340 -0.000 0.000 0.272 46 L C -0.193 176.645 176.870 -0.053 0.000 1.161 46 L CA 0.638 55.498 54.840 0.034 0.000 0.845 46 L CB 0.223 42.263 42.059 -0.032 0.000 1.119 46 L HN 0.781 nan 8.230 nan 0.000 0.464 47 L N 4.281 125.443 121.223 -0.102 0.000 2.526 47 L HA 0.350 4.690 4.340 -0.000 0.000 0.210 47 L C -0.425 176.438 176.870 -0.012 0.000 1.048 47 L CA -0.013 54.764 54.840 -0.104 0.000 0.852 47 L CB 0.419 42.380 42.059 -0.164 0.000 1.128 47 L HN 0.392 nan 8.230 nan 0.000 0.482 48 V N -0.379 119.559 119.914 0.039 0.000 2.851 48 V HA 0.369 4.489 4.120 -0.000 0.000 0.307 48 V C -1.481 174.681 176.094 0.114 0.000 1.129 48 V CA -0.782 61.584 62.300 0.109 0.000 0.932 48 V CB 1.974 33.889 31.823 0.154 0.000 1.024 48 V HN 0.179 nan 8.190 nan 0.000 0.426 49 Y N 1.440 121.644 120.300 -0.159 0.000 2.602 49 Y HA 0.874 5.424 4.550 -0.000 0.000 0.342 49 Y C -0.274 175.481 175.900 -0.241 0.000 1.029 49 Y CA -2.893 54.996 58.100 -0.353 0.000 1.080 49 Y CB 0.611 38.686 38.460 -0.642 0.000 1.284 49 Y HN 0.416 nan 8.280 nan 0.000 0.485 50 F N 0.494 120.386 119.950 -0.097 0.000 3.093 50 F HA -0.158 4.368 4.527 -0.000 0.000 0.287 50 F C 1.328 177.057 175.800 -0.117 0.000 0.882 50 F CA 1.341 59.215 58.000 -0.210 0.000 1.063 50 F CB -1.878 36.939 39.000 -0.305 0.000 1.097 50 F HN 1.321 nan 8.300 nan 0.000 0.604 51 A N -1.907 120.960 122.820 0.079 0.000 4.414 51 A HA -0.355 3.964 4.320 -0.000 0.000 0.259 51 A C 1.814 179.517 177.584 0.198 0.000 0.774 51 A CA 2.955 55.105 52.037 0.189 0.000 1.184 51 A CB -1.935 17.260 19.000 0.326 0.000 1.070 51 A HN 1.776 nan 8.150 nan 0.000 0.747 52 S N -3.584 112.163 115.700 0.079 0.000 2.617 52 S HA 0.283 4.752 4.470 -0.000 0.000 0.278 52 S C 0.386 174.955 174.600 -0.051 0.000 1.082 52 S CA 0.977 59.201 58.200 0.039 0.000 1.228 52 S CB -0.244 62.979 63.200 0.038 0.000 1.130 52 S HN 0.933 nan 8.310 nan 0.000 0.621 53 T N 4.428 118.872 114.554 -0.183 0.000 2.754 53 T HA 0.255 4.605 4.350 -0.000 0.000 0.282 53 T C 0.171 174.707 174.700 -0.272 0.000 0.923 53 T CA 0.014 61.903 62.100 -0.351 0.000 1.164 53 T CB 0.031 68.404 68.868 -0.824 0.000 0.873 53 T HN 0.292 nan 8.240 nan 0.000 0.537 54 R N 2.223 122.679 120.500 -0.074 0.000 2.694 54 R HA 0.207 4.547 4.340 -0.000 0.000 0.268 54 R C 0.642 177.020 176.300 0.130 0.000 1.061 54 R CA -0.488 55.631 56.100 0.032 0.000 1.133 54 R CB 0.531 30.859 30.300 0.047 0.000 1.020 54 R HN 0.580 nan 8.270 nan 0.000 0.475 55 E N 0.722 121.016 120.200 0.156 0.000 2.312 55 E HA 0.101 4.450 4.350 -0.000 0.000 0.259 55 E C -0.761 175.893 176.600 0.089 0.000 1.122 55 E CA -0.295 56.207 56.400 0.171 0.000 0.922 55 E CB 0.919 30.662 29.700 0.072 0.000 1.109 55 E HN 0.411 nan 8.360 nan 0.000 0.442 56 S N 0.983 116.726 115.700 0.071 0.000 2.563 56 S HA 0.352 4.822 4.470 -0.000 0.000 0.284 56 S C 1.081 175.701 174.600 0.034 0.000 1.331 56 S CA 0.466 58.695 58.200 0.049 0.000 1.047 56 S CB 0.309 63.531 63.200 0.037 0.000 0.859 56 S HN 0.946 nan 8.310 nan 0.000 0.514 57 G N 1.044 109.866 108.800 0.037 0.000 2.220 57 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.269 57 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.269 57 G C 0.197 175.122 174.900 0.042 0.000 0.977 57 G CA 0.263 45.384 45.100 0.036 0.000 0.634 57 G HN 0.764 nan 8.290 nan 0.000 0.539 58 V N 2.611 122.546 119.914 0.036 0.000 2.508 58 V HA 0.367 4.487 4.120 -0.000 0.000 0.281 58 V C -1.073 175.093 176.094 0.121 0.000 1.041 58 V CA -1.051 61.267 62.300 0.030 0.000 1.016 58 V CB 1.077 32.889 31.823 -0.019 0.000 0.984 58 V HN 0.151 nan 8.190 nan 0.000 0.478 59 P HA 0.103 nan 4.420 nan 0.000 0.269 59 P C 0.580 178.006 177.300 0.210 0.000 1.215 59 P CA -0.233 63.001 63.100 0.224 0.000 0.780 59 P CB 0.515 32.374 31.700 0.266 0.000 0.898 60 D N 1.286 121.747 120.400 0.102 0.000 2.309 60 D HA -0.141 4.499 4.640 -0.000 0.000 0.212 60 D C 1.740 178.051 176.300 0.019 0.000 0.968 60 D CA 0.839 54.875 54.000 0.059 0.000 0.882 60 D CB 0.060 40.875 40.800 0.025 0.000 0.918 60 D HN 0.494 nan 8.370 nan 0.000 0.503 61 R N -0.124 120.357 120.500 -0.032 0.000 2.189 61 R HA -0.049 4.291 4.340 -0.000 0.000 0.218 61 R C 0.370 176.500 176.300 -0.284 0.000 1.074 61 R CA 0.362 56.348 56.100 -0.191 0.000 0.991 61 R CB -0.406 29.711 30.300 -0.305 0.000 0.883 61 R HN -0.049 nan 8.270 nan 0.000 0.457 62 F N 3.301 123.219 119.950 -0.052 0.000 2.424 62 F HA 0.370 4.896 4.527 -0.001 0.000 0.356 62 F C 0.488 176.232 175.800 -0.094 0.000 1.110 62 F CA -1.108 56.840 58.000 -0.087 0.000 1.161 62 F CB 1.270 40.238 39.000 -0.053 0.000 1.115 62 F HN 0.001 nan 8.300 nan 0.000 0.507 63 I N 1.249 121.825 120.570 0.010 0.000 2.500 63 I HA 0.622 4.792 4.170 -0.000 0.000 0.286 63 I C -0.141 175.942 176.117 -0.058 0.000 1.063 63 I CA -0.686 60.606 61.300 -0.014 0.000 1.062 63 I CB 1.331 39.318 38.000 -0.022 0.000 1.223 63 I HN 0.597 nan 8.210 nan 0.000 0.435 64 G N 4.259 113.046 108.800 -0.022 0.000 2.390 64 G HA2 0.571 4.531 3.960 -0.000 0.000 0.270 64 G HA3 0.571 4.531 3.960 -0.000 0.000 0.270 64 G C -0.164 174.797 174.900 0.102 0.000 1.211 64 G CA -0.072 45.045 45.100 0.028 0.000 0.842 64 G HN 0.967 nan 8.290 nan 0.000 0.519 65 S N 0.268 116.064 115.700 0.161 0.000 2.794 65 S HA 0.949 5.419 4.470 -0.000 0.000 0.299 65 S C 0.150 174.870 174.600 0.200 0.000 1.179 65 S CA 0.024 58.306 58.200 0.138 0.000 0.838 65 S CB 1.518 64.752 63.200 0.057 0.000 1.206 65 S HN 2.524 nan 8.310 nan 0.000 0.523 66 G N -0.102 108.740 108.800 0.070 0.000 2.655 66 G HA2 0.418 4.378 3.960 -0.000 0.000 0.680 66 G HA3 0.418 4.378 3.960 -0.000 0.000 0.680 66 G C -0.411 174.373 174.900 -0.194 0.000 1.302 66 G CA 0.073 45.116 45.100 -0.095 0.000 0.872 66 G HN 2.477 nan 8.290 nan 0.000 0.540 67 S N -1.652 113.710 115.700 -0.564 0.000 2.597 67 S HA 0.889 5.359 4.470 -0.000 0.000 0.274 67 S C 1.075 175.376 174.600 -0.499 0.000 1.132 67 S CA 0.673 58.610 58.200 -0.438 0.000 0.835 67 S CB 1.206 64.349 63.200 -0.095 0.000 1.092 67 S HN 3.184 nan 8.310 nan 0.000 0.457 68 G N 1.489 110.175 108.800 -0.189 0.000 4.163 68 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.300 68 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.300 68 G C 0.815 175.696 174.900 -0.032 0.000 1.488 68 G CA 1.340 46.381 45.100 -0.098 0.000 1.052 68 G HN 2.313 nan 8.290 nan 0.000 0.687 69 T N -2.469 111.995 114.554 -0.149 0.000 3.041 69 T HA 0.437 4.787 4.350 -0.000 0.000 0.276 69 T C -0.343 174.342 174.700 -0.025 0.000 0.948 69 T CA 0.972 63.093 62.100 0.035 0.000 0.885 69 T CB 0.878 69.764 68.868 0.030 0.000 1.175 69 T HN 0.481 nan 8.240 nan 0.000 0.529 70 D N 1.249 121.422 120.400 -0.378 0.000 2.549 70 D HA 0.575 5.215 4.640 -0.000 0.000 0.251 70 D C -1.170 174.831 176.300 -0.499 0.000 1.153 70 D CA -0.314 53.546 54.000 -0.232 0.000 0.861 70 D CB 1.366 42.088 40.800 -0.130 0.000 1.207 70 D HN 0.207 nan 8.370 nan 0.000 0.543 71 F N 0.146 120.171 119.950 0.127 0.000 2.618 71 F HA 0.648 5.175 4.527 -0.001 0.000 0.332 71 F C 0.651 176.650 175.800 0.332 0.000 1.061 71 F CA -0.581 57.551 58.000 0.220 0.000 0.974 71 F CB 2.124 41.264 39.000 0.234 0.000 1.310 71 F HN -0.090 nan 8.300 nan 0.000 0.491 72 T N 2.069 116.958 114.554 0.558 0.000 3.041 72 T HA 0.456 4.806 4.350 -0.000 0.000 0.321 72 T C -1.930 172.757 174.700 -0.021 0.000 1.184 72 T CA -0.432 61.844 62.100 0.292 0.000 1.050 72 T CB 1.857 70.790 68.868 0.110 0.000 1.159 72 T HN 0.429 nan 8.240 nan 0.000 0.469 73 L N 3.298 124.227 121.223 -0.491 0.000 2.305 73 L HA 0.713 5.052 4.340 -0.000 0.000 0.284 73 L C -0.392 176.219 176.870 -0.433 0.000 1.013 73 L CA 0.216 54.557 54.840 -0.832 0.000 0.819 73 L CB 1.153 42.207 42.059 -1.675 0.000 1.227 73 L HN 0.709 nan 8.230 nan 0.000 0.417 74 T N 6.009 120.392 114.554 -0.285 0.000 2.855 74 T HA 0.615 4.965 4.350 -0.000 0.000 0.281 74 T C -0.162 174.401 174.700 -0.229 0.000 1.007 74 T CA -0.221 61.750 62.100 -0.215 0.000 1.009 74 T CB 1.336 70.120 68.868 -0.140 0.000 0.983 74 T HN 0.406 nan 8.240 nan 0.000 0.455 75 I N 2.842 123.254 120.570 -0.263 0.000 2.437 75 I HA 0.149 4.319 4.170 -0.000 0.000 0.279 75 I C 1.663 177.622 176.117 -0.262 0.000 1.028 75 I CA -0.539 60.546 61.300 -0.358 0.000 1.142 75 I CB 1.567 39.303 38.000 -0.440 0.000 1.266 75 I HN 0.839 nan 8.210 nan 0.000 0.461 76 S N 3.295 118.859 115.700 -0.227 0.000 2.381 76 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 76 S C 0.983 175.496 174.600 -0.146 0.000 1.052 76 S CA 1.240 59.346 58.200 -0.158 0.000 1.068 76 S CB -0.077 63.045 63.200 -0.130 0.000 0.918 76 S HN 0.562 nan 8.310 nan 0.000 0.448 77 S N 0.934 116.530 115.700 -0.173 0.000 2.673 77 S HA 0.520 4.990 4.470 -0.000 0.000 0.256 77 S C -0.579 173.924 174.600 -0.161 0.000 1.141 77 S CA -0.663 57.455 58.200 -0.136 0.000 1.109 77 S CB 0.992 64.131 63.200 -0.102 0.000 1.101 77 S HN 0.798 nan 8.310 nan 0.000 0.471 78 V N 3.417 123.243 119.914 -0.146 0.000 2.715 78 V HA 0.553 4.673 4.120 -0.000 0.000 0.299 78 V C -0.161 175.883 176.094 -0.083 0.000 1.054 78 V CA -0.182 62.036 62.300 -0.136 0.000 1.077 78 V CB 0.586 32.345 31.823 -0.106 0.000 0.972 78 V HN 0.837 nan 8.190 nan 0.000 0.484 79 Q N 2.443 122.206 119.800 -0.063 0.000 2.377 79 Q HA 0.691 5.031 4.340 -0.000 0.000 0.271 79 Q C 1.150 177.157 176.000 0.011 0.000 1.077 79 Q CA -0.373 55.417 55.803 -0.022 0.000 0.820 79 Q CB 2.130 30.859 28.738 -0.014 0.000 1.347 79 Q HN 0.930 nan 8.270 nan 0.000 0.444 80 A N 2.030 124.860 122.820 0.016 0.000 1.915 80 A HA -0.324 3.996 4.320 -0.000 0.000 0.220 80 A C 1.737 179.351 177.584 0.051 0.000 1.198 80 A CA 2.429 54.483 52.037 0.029 0.000 0.647 80 A CB -0.774 18.239 19.000 0.022 0.000 0.825 80 A HN 0.947 nan 8.150 nan 0.000 0.456 81 E N -0.647 119.588 120.200 0.058 0.000 2.331 81 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 81 E C 0.534 177.206 176.600 0.119 0.000 1.008 81 E CA 1.256 57.703 56.400 0.077 0.000 0.843 81 E CB -0.438 29.309 29.700 0.078 0.000 0.761 81 E HN 0.550 nan 8.360 nan 0.000 0.507 82 D N 1.057 121.542 120.400 0.142 0.000 2.347 82 D HA -0.097 4.543 4.640 -0.000 0.000 0.215 82 D C 0.449 176.908 176.300 0.266 0.000 0.976 82 D CA 0.461 54.608 54.000 0.245 0.000 0.884 82 D CB -0.175 40.746 40.800 0.201 0.000 0.915 82 D HN 0.329 nan 8.370 nan 0.000 0.526 83 Q N 0.471 120.368 119.800 0.161 0.000 2.264 83 Q HA 0.249 4.588 4.340 -0.000 0.000 0.296 83 Q C -0.596 175.482 176.000 0.129 0.000 1.103 83 Q CA 0.009 55.899 55.803 0.145 0.000 0.967 83 Q CB 0.234 29.022 28.738 0.083 0.000 1.090 83 Q HN 0.162 nan 8.270 nan 0.000 0.379 84 A N 4.246 127.161 122.820 0.158 0.000 2.438 84 A HA 0.383 4.703 4.320 -0.000 0.000 0.301 84 A C -1.821 175.729 177.584 -0.057 0.000 1.101 84 A CA -0.901 51.117 52.037 -0.032 0.000 0.621 84 A CB 0.973 19.825 19.000 -0.247 0.000 1.350 84 A HN 0.695 nan 8.150 nan 0.000 0.496 85 D N 0.212 120.479 120.400 -0.221 0.000 2.168 85 D HA 0.604 5.244 4.640 -0.000 0.000 0.246 85 D C -1.632 174.402 176.300 -0.443 0.000 1.050 85 D CA 0.698 54.559 54.000 -0.232 0.000 0.857 85 D CB 1.053 41.733 40.800 -0.200 0.000 1.169 85 D HN 0.347 nan 8.370 nan 0.000 0.453 86 Y N 1.412 121.566 120.300 -0.244 0.000 2.331 86 Y HA 0.396 4.946 4.550 -0.000 0.000 0.334 86 Y C -0.341 175.506 175.900 -0.089 0.000 0.960 86 Y CA -0.816 57.276 58.100 -0.014 0.000 1.130 86 Y CB 0.979 39.501 38.460 0.104 0.000 1.164 86 Y HN 0.176 nan 8.280 nan 0.000 0.458 87 F N 1.818 122.063 119.950 0.491 0.000 2.594 87 F HA 0.749 5.276 4.527 -0.000 0.000 0.335 87 F C 0.045 176.106 175.800 0.434 0.000 1.058 87 F CA -1.238 57.011 58.000 0.416 0.000 0.981 87 F CB 1.415 40.620 39.000 0.342 0.000 1.289 87 F HN 0.516 nan 8.300 nan 0.000 0.490 88 c N 0.508 119.309 118.600 0.335 0.000 2.712 88 c HA 0.824 5.394 4.570 -0.000 0.000 0.308 88 c C -1.038 173.038 174.090 -0.023 0.000 1.201 88 c CA -0.598 55.619 56.329 -0.187 0.000 1.554 88 c CB 1.310 43.224 42.510 -0.993 0.000 2.117 88 c HN 0.918 nan 8.230 nan 0.000 0.480 89 Q N 1.672 121.411 119.800 -0.102 0.000 2.331 89 Q HA 0.530 4.870 4.340 -0.000 0.000 0.272 89 Q C -1.229 174.581 176.000 -0.316 0.000 1.062 89 Q CA -0.131 55.475 55.803 -0.328 0.000 0.806 89 Q CB 2.154 30.539 28.738 -0.590 0.000 1.312 89 Q HN 0.923 nan 8.270 nan 0.000 0.431 90 Q N 2.472 122.058 119.800 -0.357 0.000 2.256 90 Q HA 0.284 4.624 4.340 -0.000 0.000 0.254 90 Q C -0.618 175.218 176.000 -0.273 0.000 0.916 90 Q CA -0.012 55.664 55.803 -0.212 0.000 0.932 90 Q CB 1.126 29.788 28.738 -0.126 0.000 1.207 90 Q HN 0.626 nan 8.270 nan 0.000 0.426 91 H N 2.278 121.357 119.070 0.015 0.000 2.581 91 H HA 0.053 4.609 4.556 -0.000 0.000 0.275 91 H C -0.308 175.065 175.328 0.074 0.000 1.126 91 H CA -0.085 55.994 56.048 0.052 0.000 1.097 91 H CB 0.505 30.343 29.762 0.128 0.000 1.626 91 H HN 0.836 nan 8.280 nan 0.000 0.565 92 Y N 1.744 122.052 120.300 0.014 0.000 2.114 92 Y HA 0.024 4.574 4.550 -0.000 0.000 0.284 92 Y C 0.661 176.489 175.900 -0.120 0.000 1.119 92 Y CA 1.103 59.150 58.100 -0.088 0.000 1.108 92 Y CB 0.432 38.892 38.460 -0.000 0.000 0.995 92 Y HN -0.086 nan 8.280 nan 0.000 0.491 93 R N 0.011 120.459 120.500 -0.086 0.000 2.740 93 R HA 0.589 4.929 4.340 -0.000 0.000 0.282 93 R C -0.739 175.493 176.300 -0.114 0.000 0.969 93 R CA -0.514 55.472 56.100 -0.190 0.000 0.918 93 R CB 1.302 31.506 30.300 -0.159 0.000 1.175 93 R HN 0.231 nan 8.270 nan 0.000 0.464 94 A N 3.791 126.541 122.820 -0.116 0.000 2.401 94 A HA 0.430 4.750 4.320 -0.000 0.000 0.259 94 A C -1.733 175.810 177.584 -0.068 0.000 1.103 94 A CA -1.039 50.946 52.037 -0.087 0.000 0.789 94 A CB -0.262 18.692 19.000 -0.076 0.000 1.035 94 A HN 0.429 nan 8.150 nan 0.000 0.491 95 P HA 0.243 nan 4.420 nan 0.000 0.282 95 P C -0.775 176.464 177.300 -0.102 0.000 1.262 95 P CA -0.356 62.706 63.100 -0.064 0.000 0.773 95 P CB 0.677 32.355 31.700 -0.037 0.000 0.879 96 R N 1.729 122.133 120.500 -0.159 0.000 3.152 96 R HA 0.115 4.455 4.340 -0.000 0.000 0.209 96 R C 0.830 176.896 176.300 -0.390 0.000 1.649 96 R CA -0.015 55.902 56.100 -0.306 0.000 1.185 96 R CB -0.875 29.164 30.300 -0.434 0.000 1.258 96 R HN 0.545 nan 8.270 nan 0.000 0.656 97 T N -1.085 113.324 114.554 -0.241 0.000 2.903 97 T HA 0.154 4.504 4.350 -0.000 0.000 0.314 97 T C 0.185 174.719 174.700 -0.276 0.000 1.078 97 T CA -0.206 61.808 62.100 -0.144 0.000 1.114 97 T CB 0.537 69.383 68.868 -0.036 0.000 0.987 97 T HN 0.129 nan 8.240 nan 0.000 0.548 98 F N 0.016 119.912 119.950 -0.090 0.000 2.483 98 F HA 0.642 5.169 4.527 -0.000 0.000 0.329 98 F C 1.231 177.040 175.800 0.014 0.000 1.064 98 F CA -0.720 57.245 58.000 -0.059 0.000 0.986 98 F CB 1.132 40.065 39.000 -0.112 0.000 1.218 98 F HN 0.956 nan 8.300 nan 0.000 0.484 99 G N -0.186 108.781 108.800 0.279 0.000 2.616 99 G HA2 0.395 4.355 3.960 -0.000 0.000 0.268 99 G HA3 0.395 4.355 3.960 -0.000 0.000 0.268 99 G C 0.877 175.972 174.900 0.324 0.000 1.213 99 G CA -0.308 44.927 45.100 0.224 0.000 0.926 99 G HN 0.927 nan 8.290 nan 0.000 0.523 100 G N -1.413 107.530 108.800 0.239 0.000 2.920 100 G HA2 0.487 4.447 3.960 -0.000 0.000 0.208 100 G HA3 0.487 4.447 3.960 -0.000 0.000 0.208 100 G C 0.971 176.025 174.900 0.255 0.000 1.159 100 G CA 0.906 46.149 45.100 0.238 0.000 0.784 100 G HN 1.921 nan 8.290 nan 0.000 0.535 101 G N -1.501 107.420 108.800 0.201 0.000 2.705 101 G HA2 0.091 4.051 3.960 -0.000 0.000 0.686 101 G HA3 0.091 4.051 3.960 -0.000 0.000 0.686 101 G C -0.546 174.306 174.900 -0.080 0.000 1.285 101 G CA -0.333 44.645 45.100 -0.205 0.000 0.800 101 G HN 0.597 nan 8.290 nan 0.000 0.611 102 T N 1.581 116.076 114.554 -0.098 0.000 2.841 102 T HA 0.524 4.874 4.350 -0.000 0.000 0.285 102 T C 0.139 174.848 174.700 0.016 0.000 0.991 102 T CA -0.598 61.512 62.100 0.017 0.000 0.966 102 T CB 1.616 70.536 68.868 0.088 0.000 0.962 102 T HN 0.698 nan 8.240 nan 0.000 0.438 103 K N 3.846 124.259 120.400 0.022 0.000 2.268 103 K HA 0.414 4.734 4.320 -0.000 0.000 0.276 103 K C -0.717 175.928 176.600 0.076 0.000 1.080 103 K CA -0.737 55.575 56.287 0.041 0.000 0.910 103 K CB 0.319 32.832 32.500 0.022 0.000 1.163 103 K HN 0.324 nan 8.250 nan 0.000 0.465 104 L N 4.517 125.828 121.223 0.146 0.000 2.276 104 L HA 0.280 4.620 4.340 -0.000 0.000 0.286 104 L C -0.802 176.130 176.870 0.102 0.000 1.061 104 L CA 0.325 55.241 54.840 0.126 0.000 0.807 104 L CB 1.002 43.174 42.059 0.189 0.000 1.177 104 L HN 0.549 nan 8.230 nan 0.000 0.429 105 E N 6.342 126.577 120.200 0.058 0.000 2.145 105 E HA 0.393 4.743 4.350 -0.000 0.000 0.270 105 E C -0.899 175.722 176.600 0.035 0.000 0.906 105 E CA -0.504 55.924 56.400 0.046 0.000 0.761 105 E CB 2.160 31.879 29.700 0.031 0.000 1.116 105 E HN 0.408 nan 8.360 nan 0.000 0.408 106 I N 2.804 123.397 120.570 0.038 0.000 2.354 106 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 106 I C 0.776 176.904 176.117 0.018 0.000 0.989 106 I CA -0.624 60.691 61.300 0.025 0.000 1.188 106 I CB 1.003 39.022 38.000 0.032 0.000 1.342 106 I HN 0.183 nan 8.210 nan 0.000 0.457 107 K N 0.000 120.405 120.400 0.009 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.291 56.287 0.007 0.000 0.838 107 K CB 0.000 32.502 32.500 0.003 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543