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 3e3q_1_E DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRN KVAVTGEKVT LScNQTNNHN NMYWYRQDTG HELRLIYYSY DATA SEQUENCE GAGSTEKGDI PDGXYKASRP SQENFSLTLE SATPSQTSVY FcASGGGGXX DATA SEQUENCE XXXXTLYFGA GTRLSVLS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.014 0.000 1.382 1 E CA 0.000 56.413 56.400 0.022 0.000 0.976 1 E CB 0.000 29.641 29.700 -0.098 0.000 0.812 2 A N 1.744 124.555 122.820 -0.015 0.000 2.239 2 A HA 0.140 4.462 4.320 0.002 0.000 0.209 2 A C 1.673 179.243 177.584 -0.023 0.000 1.171 2 A CA 1.549 53.583 52.037 -0.005 0.000 0.768 2 A CB -0.074 18.920 19.000 -0.010 0.000 0.790 2 A HN 0.486 nan 8.150 nan 0.000 0.478 3 A N -0.625 122.158 122.820 -0.061 0.000 2.067 3 A HA 0.318 4.639 4.320 0.002 0.000 0.217 3 A C 0.793 178.350 177.584 -0.045 0.000 1.156 3 A CA 0.612 52.601 52.037 -0.081 0.000 0.683 3 A CB -0.140 18.762 19.000 -0.165 0.000 0.808 3 A HN 0.278 nan 8.150 nan 0.000 0.455 4 V N 2.142 122.049 119.914 -0.011 0.000 2.348 4 V HA 0.412 4.534 4.120 0.002 0.000 0.270 4 V C 0.113 176.233 176.094 0.043 0.000 1.037 4 V CA 0.193 62.504 62.300 0.019 0.000 0.872 4 V CB 0.615 32.465 31.823 0.045 0.000 1.002 4 V HN 0.473 nan 8.190 nan 0.000 0.464 5 T N 2.439 117.019 114.554 0.042 0.000 2.840 5 T HA 0.661 5.012 4.350 0.002 0.000 0.287 5 T C -0.674 174.073 174.700 0.079 0.000 0.991 5 T CA -0.840 61.295 62.100 0.060 0.000 0.964 5 T CB 1.536 70.432 68.868 0.047 0.000 0.954 5 T HN 0.583 nan 8.240 nan 0.000 0.438 6 Q N 1.672 121.534 119.800 0.103 0.000 2.226 6 Q HA 0.716 5.057 4.340 0.002 0.000 0.256 6 Q C -0.625 175.453 176.000 0.129 0.000 0.962 6 Q CA -1.103 54.791 55.803 0.151 0.000 0.887 6 Q CB 2.020 30.878 28.738 0.199 0.000 1.282 6 Q HN 0.749 nan 8.270 nan 0.000 0.449 7 S N 1.458 117.242 115.700 0.139 0.000 2.619 7 S HA 0.583 5.054 4.470 0.002 0.000 0.280 7 S C -2.664 171.973 174.600 0.063 0.000 1.150 7 S CA -1.234 57.017 58.200 0.086 0.000 0.978 7 S CB 1.370 64.610 63.200 0.066 0.000 1.041 7 S HN 0.437 nan 8.310 nan 0.000 0.485 8 P HA 0.495 nan 4.420 nan 0.000 0.301 8 P C 0.157 177.486 177.300 0.048 0.000 1.309 8 P CA -0.513 62.608 63.100 0.036 0.000 0.782 8 P CB 1.018 32.727 31.700 0.016 0.000 1.282 9 R N -0.192 120.334 120.500 0.043 0.000 2.140 9 R HA 0.176 4.517 4.340 0.002 0.000 0.213 9 R C 0.131 176.451 176.300 0.034 0.000 1.059 9 R CA 1.127 57.254 56.100 0.045 0.000 1.000 9 R CB -0.200 30.128 30.300 0.046 0.000 0.910 9 R HN 0.386 nan 8.270 nan 0.000 0.455 10 N N 0.473 119.189 118.700 0.026 0.000 2.371 10 N HA 0.220 4.962 4.740 0.002 0.000 0.291 10 N C -1.842 173.675 175.510 0.012 0.000 1.053 10 N CA -0.581 52.482 53.050 0.022 0.000 0.870 10 N CB 2.165 40.665 38.487 0.022 0.000 1.503 10 N HN -0.068 nan 8.380 nan 0.000 0.485 11 K N 1.114 121.519 120.400 0.009 0.000 2.501 11 K HA 0.523 4.844 4.320 0.002 0.000 0.252 11 K C -1.749 174.851 176.600 -0.001 0.000 0.934 11 K CA -0.519 55.765 56.287 -0.005 0.000 0.797 11 K CB 1.652 34.135 32.500 -0.028 0.000 1.270 11 K HN 0.158 nan 8.250 nan 0.000 0.431 12 V N 2.815 122.727 119.914 -0.005 0.000 2.495 12 V HA 0.883 5.004 4.120 0.002 0.000 0.298 12 V C -0.630 175.456 176.094 -0.012 0.000 1.031 12 V CA -0.625 61.674 62.300 -0.001 0.000 0.871 12 V CB 1.394 33.218 31.823 0.002 0.000 0.988 12 V HN 0.931 nan 8.190 nan 0.000 0.432 13 A N 3.900 126.712 122.820 -0.013 0.000 2.413 13 A HA 0.930 5.251 4.320 0.002 0.000 0.307 13 A C -0.530 177.044 177.584 -0.018 0.000 1.087 13 A CA -0.621 51.402 52.037 -0.023 0.000 0.750 13 A CB 1.996 20.974 19.000 -0.038 0.000 1.296 13 A HN 1.275 nan 8.150 nan 0.000 0.423 14 V N -0.612 119.289 119.914 -0.022 0.000 2.743 14 V HA 0.634 4.755 4.120 0.002 0.000 0.301 14 V C 0.367 176.447 176.094 -0.023 0.000 1.057 14 V CA -0.479 61.810 62.300 -0.018 0.000 1.006 14 V CB 0.829 32.641 31.823 -0.018 0.000 1.024 14 V HN 0.829 nan 8.190 nan 0.000 0.473 15 T N 3.693 118.235 114.554 -0.020 0.000 2.871 15 T HA 0.437 4.788 4.350 0.002 0.000 0.296 15 T C 1.325 176.007 174.700 -0.030 0.000 0.998 15 T CA 1.274 63.360 62.100 -0.024 0.000 1.162 15 T CB 0.210 69.066 68.868 -0.019 0.000 0.947 15 T HN 1.949 nan 8.240 nan 0.000 0.536 16 G N 2.963 111.740 108.800 -0.039 0.000 2.258 16 G HA2 -0.229 3.732 3.960 0.002 0.000 0.233 16 G HA3 -0.229 3.732 3.960 0.002 0.000 0.233 16 G C 0.088 174.959 174.900 -0.048 0.000 1.006 16 G CA 0.096 45.171 45.100 -0.042 0.000 0.620 16 G HN 0.809 nan 8.290 nan 0.000 0.511 17 E N 1.278 121.450 120.200 -0.047 0.000 2.481 17 E HA 0.238 4.589 4.350 0.002 0.000 0.263 17 E C 0.386 176.945 176.600 -0.067 0.000 0.992 17 E CA 0.052 56.421 56.400 -0.051 0.000 0.938 17 E CB 0.264 29.935 29.700 -0.048 0.000 0.933 17 E HN 0.355 nan 8.360 nan 0.000 0.453 18 K N 4.068 124.428 120.400 -0.067 0.000 2.267 18 K HA 0.209 4.530 4.320 0.002 0.000 0.282 18 K C -1.346 175.198 176.600 -0.093 0.000 1.078 18 K CA -0.534 55.704 56.287 -0.081 0.000 0.903 18 K CB 0.724 33.181 32.500 -0.071 0.000 1.111 18 K HN 0.247 nan 8.250 nan 0.000 0.475 19 V N 3.542 123.384 119.914 -0.119 0.000 2.483 19 V HA 0.318 4.439 4.120 0.002 0.000 0.295 19 V C -0.249 175.734 176.094 -0.184 0.000 1.035 19 V CA -0.669 61.545 62.300 -0.144 0.000 0.896 19 V CB 1.865 33.591 31.823 -0.162 0.000 0.986 19 V HN 0.779 nan 8.190 nan 0.000 0.447 20 T N 6.084 120.530 114.554 -0.180 0.000 2.864 20 T HA 0.537 4.888 4.350 0.002 0.000 0.299 20 T C -0.432 174.131 174.700 -0.228 0.000 1.011 20 T CA -0.301 61.673 62.100 -0.211 0.000 0.975 20 T CB 0.593 69.375 68.868 -0.144 0.000 0.962 20 T HN 0.360 nan 8.240 nan 0.000 0.448 21 L N 2.548 123.549 121.223 -0.371 0.000 2.326 21 L HA 0.554 4.895 4.340 0.002 0.000 0.278 21 L C 0.523 177.324 176.870 -0.115 0.000 1.092 21 L CA -0.539 54.104 54.840 -0.329 0.000 0.810 21 L CB 1.126 42.765 42.059 -0.700 0.000 1.153 21 L HN 0.512 nan 8.230 nan 0.000 0.439 22 S N 1.401 117.166 115.700 0.108 0.000 2.472 22 S HA 0.481 4.953 4.470 0.002 0.000 0.303 22 S C -0.861 173.947 174.600 0.346 0.000 1.099 22 S CA -0.529 57.799 58.200 0.212 0.000 1.077 22 S CB 1.792 65.056 63.200 0.107 0.000 1.031 22 S HN 0.683 nan 8.310 nan 0.000 0.487 23 c N 3.332 122.136 118.600 0.342 0.000 2.563 23 c HA 0.776 5.347 4.570 0.002 0.000 0.314 23 c C -0.567 173.606 174.090 0.138 0.000 1.199 23 c CA -0.658 55.789 56.329 0.197 0.000 1.564 23 c CB 0.670 43.202 42.510 0.037 0.000 2.173 23 c HN 1.022 nan 8.230 nan 0.000 0.485 24 N N 2.634 121.384 118.700 0.084 0.000 2.295 24 N HA 0.675 5.416 4.740 0.002 0.000 0.293 24 N C -1.463 174.065 175.510 0.030 0.000 1.040 24 N CA -0.233 52.855 53.050 0.062 0.000 0.840 24 N CB 1.505 40.024 38.487 0.052 0.000 1.468 24 N HN 0.756 nan 8.380 nan 0.000 0.478 25 Q N 0.504 120.312 119.800 0.015 0.000 2.274 25 Q HA 0.366 4.707 4.340 0.002 0.000 0.268 25 Q C -1.040 174.926 176.000 -0.057 0.000 1.015 25 Q CA -0.811 54.976 55.803 -0.027 0.000 0.775 25 Q CB 1.114 29.837 28.738 -0.025 0.000 1.256 25 Q HN 0.476 nan 8.270 nan 0.000 0.442 26 T N -0.940 113.563 114.554 -0.085 0.000 3.260 26 T HA 0.280 4.631 4.350 0.002 0.000 0.254 26 T C -0.028 174.573 174.700 -0.164 0.000 0.951 26 T CA -0.453 61.592 62.100 -0.093 0.000 0.918 26 T CB -0.361 68.467 68.868 -0.067 0.000 1.098 26 T HN 0.541 nan 8.240 nan 0.000 0.563 27 N N 2.257 120.795 118.700 -0.270 0.000 2.299 27 N HA 0.052 4.794 4.740 0.002 0.000 0.187 27 N C 0.683 175.971 175.510 -0.369 0.000 1.099 27 N CA 0.117 52.868 53.050 -0.499 0.000 0.867 27 N CB -0.136 37.697 38.487 -1.089 0.000 0.974 27 N HN 0.588 nan 8.380 nan 0.000 0.477 28 N N 0.601 119.200 118.700 -0.169 0.000 2.776 28 N HA -0.212 4.530 4.740 0.002 0.000 0.249 28 N C -1.095 174.476 175.510 0.102 0.000 1.111 28 N CA 0.593 53.626 53.050 -0.029 0.000 0.711 28 N CB -2.020 36.459 38.487 -0.014 0.000 1.065 28 N HN 0.508 nan 8.380 nan 0.000 0.556 29 H N -0.651 118.425 119.070 0.011 0.000 2.481 29 H HA 0.266 4.823 4.556 0.002 0.000 0.339 29 H C 0.996 176.329 175.328 0.008 0.000 1.131 29 H CA -0.419 55.646 56.048 0.028 0.000 1.301 29 H CB 0.885 30.682 29.762 0.059 0.000 1.476 29 H HN 0.312 nan 8.280 nan 0.000 0.529 30 N N 1.009 119.782 118.700 0.121 0.000 2.336 30 N HA -0.059 4.682 4.740 0.002 0.000 0.177 30 N C -0.332 175.165 175.510 -0.023 0.000 1.018 30 N CA 0.106 53.182 53.050 0.044 0.000 0.878 30 N CB 0.341 38.854 38.487 0.044 0.000 0.997 30 N HN 0.492 nan 8.380 nan 0.000 0.433 31 N N 1.436 120.119 118.700 -0.027 0.000 2.472 31 N HA 0.260 5.001 4.740 0.002 0.000 0.277 31 N C -0.775 174.592 175.510 -0.239 0.000 1.081 31 N CA 0.485 53.416 53.050 -0.198 0.000 0.973 31 N CB 1.672 40.078 38.487 -0.135 0.000 1.105 31 N HN 0.083 nan 8.380 nan 0.000 0.470 32 M N 1.967 121.231 119.600 -0.560 0.000 2.501 32 M HA 0.428 4.909 4.480 0.002 0.000 0.293 32 M C -1.511 174.506 176.300 -0.472 0.000 1.192 32 M CA -0.722 54.369 55.300 -0.348 0.000 0.886 32 M CB 1.956 34.366 32.600 -0.316 0.000 1.710 32 M HN 0.390 nan 8.290 nan 0.000 0.457 33 Y N -0.780 119.579 120.300 0.099 0.000 2.609 33 Y HA 0.579 5.130 4.550 0.002 0.000 0.342 33 Y C -1.491 174.531 175.900 0.204 0.000 1.058 33 Y CA -1.406 56.862 58.100 0.280 0.000 1.055 33 Y CB 1.331 39.909 38.460 0.197 0.000 1.292 33 Y HN 0.657 nan 8.280 nan 0.000 0.476 34 W N 1.484 123.086 121.300 0.502 0.000 2.587 34 W HA 0.608 5.269 4.660 0.002 0.000 0.324 34 W C -1.565 175.098 176.519 0.240 0.000 1.008 34 W CA -0.446 57.101 57.345 0.335 0.000 1.265 34 W CB 1.173 30.698 29.460 0.107 0.000 1.328 34 W HN 0.366 nan 8.180 nan 0.000 0.432 35 Y N 2.146 122.769 120.300 0.539 0.000 2.567 35 Y HA 0.671 5.222 4.550 0.002 0.000 0.333 35 Y C 0.310 176.398 175.900 0.313 0.000 1.106 35 Y CA -1.397 56.934 58.100 0.385 0.000 1.157 35 Y CB 1.811 40.504 38.460 0.387 0.000 1.277 35 Y HN 0.323 nan 8.280 nan 0.000 0.490 36 R N 1.032 121.710 120.500 0.297 0.000 2.673 36 R HA 0.616 4.957 4.340 0.002 0.000 0.281 36 R C -1.753 174.615 176.300 0.112 0.000 0.991 36 R CA -1.074 55.018 56.100 -0.014 0.000 0.896 36 R CB 2.199 32.270 30.300 -0.383 0.000 1.201 36 R HN 0.698 nan 8.270 nan 0.000 0.457 37 Q N 2.022 121.886 119.800 0.107 0.000 2.304 37 Q HA 0.248 4.590 4.340 0.002 0.000 0.270 37 Q C -1.384 174.664 176.000 0.080 0.000 1.035 37 Q CA -0.628 55.265 55.803 0.150 0.000 0.781 37 Q CB 1.813 30.720 28.738 0.281 0.000 1.261 37 Q HN 0.867 nan 8.270 nan 0.000 0.444 38 D N 2.409 122.851 120.400 0.070 0.000 2.837 38 D HA 0.125 4.766 4.640 0.002 0.000 0.340 38 D C 0.052 176.401 176.300 0.082 0.000 1.451 38 D CA 0.013 54.046 54.000 0.054 0.000 0.798 38 D CB 0.517 41.328 40.800 0.019 0.000 1.169 38 D HN 0.575 nan 8.370 nan 0.000 0.449 39 T N -5.225 109.407 114.554 0.129 0.000 3.993 39 T HA 0.373 4.724 4.350 0.002 0.000 0.314 39 T C 1.410 176.234 174.700 0.206 0.000 0.879 39 T CA -0.013 62.207 62.100 0.199 0.000 0.892 39 T CB -0.141 68.886 68.868 0.264 0.000 1.155 39 T HN 0.491 nan 8.240 nan 0.000 0.677 40 G N 1.115 109.972 108.800 0.095 0.000 2.168 40 G HA2 -0.291 3.670 3.960 0.002 0.000 0.263 40 G HA3 -0.291 3.670 3.960 0.002 0.000 0.263 40 G C 0.117 174.940 174.900 -0.127 0.000 0.977 40 G CA 0.951 46.039 45.100 -0.018 0.000 0.659 40 G HN 0.802 nan 8.290 nan 0.000 0.533 41 H N -0.391 118.677 119.070 -0.004 0.000 3.310 41 H HA 0.587 5.145 4.556 0.003 0.000 0.176 41 H C 0.844 176.157 175.328 -0.025 0.000 1.558 41 H CA 0.004 56.042 56.048 -0.017 0.000 1.693 41 H CB 0.100 29.859 29.762 -0.005 0.000 1.226 41 H HN 0.294 nan 8.280 nan 0.000 0.938 42 E N 0.813 121.117 120.200 0.174 0.000 2.502 42 E HA -0.013 4.339 4.350 0.002 0.000 0.261 42 E C -1.070 175.577 176.600 0.079 0.000 0.974 42 E CA -0.202 56.245 56.400 0.078 0.000 0.936 42 E CB 0.277 30.024 29.700 0.078 0.000 0.926 42 E HN 0.174 nan 8.360 nan 0.000 0.459 43 L N 5.089 126.344 121.223 0.053 0.000 2.312 43 L HA 0.398 4.739 4.340 0.002 0.000 0.281 43 L C 0.323 177.373 176.870 0.300 0.000 1.070 43 L CA 0.039 54.966 54.840 0.146 0.000 0.805 43 L CB 1.258 43.316 42.059 -0.002 0.000 1.174 43 L HN 0.439 nan 8.230 nan 0.000 0.434 44 R N 2.461 123.153 120.500 0.320 0.000 2.494 44 R HA 0.493 4.834 4.340 0.002 0.000 0.305 44 R C -1.087 175.292 176.300 0.132 0.000 0.959 44 R CA -1.266 54.977 56.100 0.239 0.000 0.864 44 R CB 2.092 32.463 30.300 0.118 0.000 1.159 44 R HN 0.335 nan 8.270 nan 0.000 0.446 45 L N 3.748 124.900 121.223 -0.118 0.000 2.455 45 L HA 0.101 4.442 4.340 0.002 0.000 0.272 45 L C 0.624 177.416 176.870 -0.129 0.000 1.174 45 L CA 0.826 55.410 54.840 -0.427 0.000 0.869 45 L CB 0.371 42.171 42.059 -0.431 0.000 1.130 45 L HN 0.712 nan 8.230 nan 0.000 0.474 46 I N 3.948 124.482 120.570 -0.060 0.000 2.900 46 I HA 0.112 4.283 4.170 0.002 0.000 0.251 46 I C -0.463 175.653 176.117 -0.002 0.000 1.102 46 I CA -0.017 61.262 61.300 -0.035 0.000 1.457 46 I CB 0.206 38.126 38.000 -0.133 0.000 1.285 46 I HN 0.431 nan 8.210 nan 0.000 0.459 47 Y N -0.522 119.864 120.300 0.144 0.000 2.571 47 Y HA 0.439 4.991 4.550 0.003 0.000 0.341 47 Y C -0.890 175.294 175.900 0.473 0.000 1.076 47 Y CA -1.208 57.033 58.100 0.235 0.000 1.029 47 Y CB 1.955 40.520 38.460 0.174 0.000 1.308 47 Y HN 0.056 nan 8.280 nan 0.000 0.461 48 Y N -1.033 119.495 120.300 0.381 0.000 2.715 48 Y HA 0.856 5.407 4.550 0.001 0.000 0.331 48 Y C -1.122 174.601 175.900 -0.294 0.000 1.197 48 Y CA -1.594 56.514 58.100 0.013 0.000 1.079 48 Y CB 1.786 40.060 38.460 -0.310 0.000 1.298 48 Y HN 0.413 nan 8.280 nan 0.000 0.477 49 S N -0.417 114.897 115.700 -0.644 0.000 2.566 49 S HA 0.372 4.843 4.470 0.002 0.000 0.273 49 S C -1.204 173.093 174.600 -0.504 0.000 1.157 49 S CA -0.610 57.180 58.200 -0.683 0.000 0.938 49 S CB 0.401 63.001 63.200 -1.001 0.000 1.087 49 S HN 0.648 nan 8.310 nan 0.000 0.474 50 Y N 3.254 123.447 120.300 -0.179 0.000 2.561 50 Y HA 0.403 4.953 4.550 0.002 0.000 0.291 50 Y C 1.676 177.508 175.900 -0.115 0.000 1.141 50 Y CA 0.931 58.967 58.100 -0.105 0.000 1.303 50 Y CB 0.100 38.536 38.460 -0.040 0.000 1.015 50 Y HN 0.970 nan 8.280 nan 0.000 0.547 51 G N -1.487 107.297 108.800 -0.025 0.000 2.341 51 G HA2 0.402 4.363 3.960 0.002 0.000 0.293 51 G HA3 0.402 4.363 3.960 0.002 0.000 0.293 51 G C -1.329 173.545 174.900 -0.043 0.000 1.298 51 G CA -0.780 44.301 45.100 -0.031 0.000 0.868 51 G HN 0.204 nan 8.290 nan 0.000 0.540 52 A N -0.786 122.022 122.820 -0.020 0.000 2.587 52 A HA 0.542 4.864 4.320 0.002 0.000 0.235 52 A C 1.911 179.497 177.584 0.004 0.000 1.044 52 A CA 2.429 54.462 52.037 -0.005 0.000 0.754 52 A CB -0.395 18.610 19.000 0.008 0.000 0.968 52 A HN 2.921 nan 8.150 nan 0.000 0.509 53 G N 0.901 109.708 108.800 0.011 0.000 2.205 53 G HA2 -0.198 3.764 3.960 0.002 0.000 0.261 53 G HA3 -0.198 3.764 3.960 0.002 0.000 0.261 53 G C 0.600 175.512 174.900 0.019 0.000 0.980 53 G CA 0.764 45.874 45.100 0.018 0.000 0.632 53 G HN 1.790 nan 8.290 nan 0.000 0.533 54 S N -0.053 115.648 115.700 0.003 0.000 2.508 54 S HA 0.714 5.185 4.470 0.002 0.000 0.284 54 S C -0.240 174.337 174.600 -0.039 0.000 1.192 54 S CA 0.641 58.843 58.200 0.002 0.000 1.070 54 S CB 1.607 64.830 63.200 0.037 0.000 1.004 54 S HN 0.552 nan 8.310 nan 0.000 0.493 55 T N 4.765 119.311 114.554 -0.014 0.000 3.186 55 T HA 0.333 4.684 4.350 0.002 0.000 0.320 55 T C -1.705 173.011 174.700 0.026 0.000 0.955 55 T CA -0.645 61.486 62.100 0.052 0.000 1.030 55 T CB 0.724 69.644 68.868 0.087 0.000 1.013 55 T HN 0.603 nan 8.240 nan 0.000 0.454 56 E N 2.752 122.840 120.200 -0.187 0.000 2.187 56 E HA 0.365 4.716 4.350 0.002 0.000 0.268 56 E C -0.401 175.906 176.600 -0.490 0.000 0.896 56 E CA -0.831 55.285 56.400 -0.473 0.000 0.766 56 E CB 2.076 31.034 29.700 -1.238 0.000 1.142 56 E HN 0.464 nan 8.360 nan 0.000 0.408 57 K N 1.016 121.138 120.400 -0.463 0.000 2.382 57 K HA 0.259 4.580 4.320 0.002 0.000 0.275 57 K C 0.829 177.226 176.600 -0.338 0.000 1.009 57 K CA 0.030 55.840 56.287 -0.796 0.000 0.970 57 K CB 0.771 32.994 32.500 -0.462 0.000 0.934 57 K HN 0.610 nan 8.250 nan 0.000 0.479 58 G N 1.316 109.929 108.800 -0.311 0.000 2.975 58 G HA2 -0.045 3.916 3.960 0.002 0.000 0.159 58 G HA3 -0.045 3.916 3.960 0.002 0.000 0.159 58 G C 0.045 174.922 174.900 -0.038 0.000 1.525 58 G CA -0.126 44.957 45.100 -0.028 0.000 1.075 58 G HN 0.587 nan 8.290 nan 0.000 0.574 59 D N -0.204 120.182 120.400 -0.022 0.000 2.301 59 D HA 0.036 4.677 4.640 0.002 0.000 0.206 59 D C 1.287 177.592 176.300 0.008 0.000 0.979 59 D CA 0.544 54.544 54.000 -0.001 0.000 0.874 59 D CB 0.371 41.179 40.800 0.013 0.000 0.968 59 D HN 0.401 nan 8.370 nan 0.000 0.510 60 I N -2.047 118.530 120.570 0.011 0.000 2.956 60 I HA 0.322 4.493 4.170 0.002 0.000 0.311 60 I C -2.306 173.883 176.117 0.120 0.000 1.436 60 I CA -1.554 59.786 61.300 0.068 0.000 0.872 60 I CB 1.807 39.864 38.000 0.095 0.000 2.099 60 I HN -0.328 nan 8.210 nan 0.000 0.624 61 P HA 0.059 nan 4.420 nan 0.000 0.241 61 P C -0.232 177.247 177.300 0.299 0.000 1.191 61 P CA 0.284 63.442 63.100 0.096 0.000 0.771 61 P CB -0.008 31.537 31.700 -0.259 0.000 0.929 62 D N 0.992 121.513 120.400 0.200 0.000 2.434 62 D HA 0.377 5.018 4.640 0.002 0.000 0.252 62 D C 1.263 177.581 176.300 0.030 0.000 1.185 62 D CA 1.178 55.248 54.000 0.117 0.000 0.886 62 D CB -0.136 40.703 40.800 0.064 0.000 1.148 62 D HN 0.228 nan 8.370 nan 0.000 0.483 66 K N 1.752 122.142 120.400 -0.017 0.000 2.426 66 K HA 0.979 5.301 4.320 0.002 0.000 0.251 66 K C -1.608 174.658 176.600 -0.557 0.000 0.941 66 K CA -0.559 55.567 56.287 -0.268 0.000 0.808 66 K CB 2.308 34.718 32.500 -0.149 0.000 1.265 66 K HN 0.847 nan 8.250 nan 0.000 0.432 67 A N 0.897 123.265 122.820 -0.752 0.000 2.485 67 A HA 0.725 5.047 4.320 0.002 0.000 0.292 67 A C -1.379 176.061 177.584 -0.241 0.000 1.147 67 A CA -0.643 51.034 52.037 -0.601 0.000 0.750 67 A CB 1.907 20.450 19.000 -0.761 0.000 1.331 67 A HN 0.539 nan 8.150 nan 0.000 0.419 68 S N -0.723 114.931 115.700 -0.077 0.000 2.603 68 S HA 0.567 5.039 4.470 0.002 0.000 0.274 68 S C -1.200 173.563 174.600 0.272 0.000 1.168 68 S CA -0.508 57.732 58.200 0.067 0.000 0.963 68 S CB 1.169 64.364 63.200 -0.007 0.000 1.078 68 S HN 0.843 nan 8.310 nan 0.000 0.477 69 R N 5.599 126.242 120.500 0.239 0.000 2.860 69 R HA 0.453 4.795 4.340 0.002 0.000 0.282 69 R C -1.713 174.649 176.300 0.103 0.000 1.408 69 R CA -2.104 54.125 56.100 0.214 0.000 1.636 69 R CB 0.514 30.851 30.300 0.062 0.000 1.187 69 R HN 0.463 nan 8.270 nan 0.000 0.611 70 P HA -0.133 nan 4.420 nan 0.000 0.216 70 P C -0.183 177.145 177.300 0.047 0.000 1.150 70 P CA 1.066 64.201 63.100 0.059 0.000 0.837 70 P CB 0.409 32.142 31.700 0.055 0.000 0.786 71 S N -2.429 113.304 115.700 0.054 0.000 2.903 71 S HA 0.305 4.776 4.470 0.002 0.000 0.314 71 S C 1.159 175.778 174.600 0.032 0.000 1.177 71 S CA -0.407 57.816 58.200 0.037 0.000 0.859 71 S CB 1.509 64.730 63.200 0.035 0.000 1.265 71 S HN -0.035 nan 8.310 nan 0.000 0.584 72 Q N 1.179 120.992 119.800 0.023 0.000 2.020 72 Q HA -0.112 4.229 4.340 0.002 0.000 0.202 72 Q C 1.570 177.582 176.000 0.021 0.000 0.982 72 Q CA 2.336 58.148 55.803 0.015 0.000 0.838 72 Q CB -0.340 28.407 28.738 0.015 0.000 0.899 72 Q HN 0.799 nan 8.270 nan 0.000 0.423 73 E N -0.403 119.814 120.200 0.029 0.000 2.465 73 E HA 0.059 4.411 4.350 0.002 0.000 0.191 73 E C -0.563 176.078 176.600 0.069 0.000 1.053 73 E CA -0.007 56.414 56.400 0.035 0.000 0.869 73 E CB 0.075 29.785 29.700 0.017 0.000 0.977 73 E HN 0.277 nan 8.360 nan 0.000 0.483 74 N N 0.963 119.720 118.700 0.095 0.000 2.399 74 N HA 0.286 5.027 4.740 0.002 0.000 0.280 74 N C -1.864 173.806 175.510 0.267 0.000 1.008 74 N CA -0.488 52.653 53.050 0.151 0.000 0.894 74 N CB 1.281 39.836 38.487 0.113 0.000 1.273 74 N HN -0.006 nan 8.380 nan 0.000 0.486 75 F N 2.103 122.119 119.950 0.110 0.000 2.539 75 F HA 0.379 4.907 4.527 0.002 0.000 0.328 75 F C -0.472 175.550 175.800 0.370 0.000 1.148 75 F CA -1.222 56.884 58.000 0.177 0.000 0.940 75 F CB 0.990 40.064 39.000 0.123 0.000 1.194 75 F HN 0.316 nan 8.300 nan 0.000 0.438 76 S N 6.398 122.161 115.700 0.106 0.000 2.482 76 S HA 0.775 5.247 4.470 0.002 0.000 0.303 76 S C -1.388 172.957 174.600 -0.425 0.000 1.091 76 S CA -0.759 57.419 58.200 -0.036 0.000 1.057 76 S CB 1.975 65.152 63.200 -0.037 0.000 1.031 76 S HN 0.704 nan 8.310 nan 0.000 0.485 77 L N 2.710 123.463 121.223 -0.783 0.000 2.295 77 L HA 0.677 5.018 4.340 0.002 0.000 0.285 77 L C -0.467 176.056 176.870 -0.578 0.000 1.035 77 L CA 0.338 54.606 54.840 -0.953 0.000 0.806 77 L CB 1.709 42.769 42.059 -1.666 0.000 1.214 77 L HN 0.909 nan 8.230 nan 0.000 0.426 78 T N 5.951 120.287 114.554 -0.364 0.000 2.812 78 T HA 0.515 4.867 4.350 0.002 0.000 0.282 78 T C -0.722 173.898 174.700 -0.134 0.000 0.990 78 T CA -0.273 61.685 62.100 -0.236 0.000 0.960 78 T CB 0.916 69.671 68.868 -0.189 0.000 0.948 78 T HN 0.261 nan 8.240 nan 0.000 0.438 79 L N 3.801 124.932 121.223 -0.153 0.000 2.270 79 L HA 0.380 4.722 4.340 0.002 0.000 0.286 79 L C 1.606 178.384 176.870 -0.154 0.000 1.059 79 L CA -0.146 54.588 54.840 -0.177 0.000 0.839 79 L CB 0.911 42.858 42.059 -0.188 0.000 1.221 79 L HN 0.600 nan 8.230 nan 0.000 0.431 80 E N 1.319 121.435 120.200 -0.140 0.000 2.085 80 E HA -0.146 4.206 4.350 0.002 0.000 0.194 80 E C 0.431 176.972 176.600 -0.098 0.000 0.994 80 E CA 1.128 57.464 56.400 -0.106 0.000 0.801 80 E CB 0.266 29.914 29.700 -0.087 0.000 0.743 80 E HN 0.389 nan 8.360 nan 0.000 0.453 81 S N -0.698 114.936 115.700 -0.111 0.000 2.571 81 S HA 0.630 5.101 4.470 0.002 0.000 0.238 81 S C -0.905 173.635 174.600 -0.100 0.000 1.153 81 S CA -0.250 57.896 58.200 -0.090 0.000 1.141 81 S CB 0.242 63.398 63.200 -0.073 0.000 1.133 81 S HN 0.401 nan 8.310 nan 0.000 0.464 82 A N 3.271 126.035 122.820 -0.092 0.000 2.603 82 A HA 0.455 4.777 4.320 0.002 0.000 0.235 82 A C 0.650 178.197 177.584 -0.062 0.000 1.035 82 A CA 0.794 52.782 52.037 -0.081 0.000 0.755 82 A CB -0.087 18.877 19.000 -0.061 0.000 0.954 82 A HN 0.904 nan 8.150 nan 0.000 0.511 83 T N 2.687 117.207 114.554 -0.056 0.000 2.933 83 T HA 0.582 4.933 4.350 0.002 0.000 0.305 83 T C -2.313 172.380 174.700 -0.011 0.000 1.092 83 T CA -1.441 60.636 62.100 -0.037 0.000 1.008 83 T CB 1.720 70.558 68.868 -0.049 0.000 1.102 83 T HN 0.243 nan 8.240 nan 0.000 0.469 84 P HA -0.132 nan 4.420 nan 0.000 0.219 84 P C 1.486 178.803 177.300 0.028 0.000 1.144 84 P CA 1.324 64.433 63.100 0.016 0.000 0.806 84 P CB 0.049 31.756 31.700 0.011 0.000 0.771 85 S N -1.391 114.321 115.700 0.021 0.000 2.474 85 S HA -0.148 4.324 4.470 0.002 0.000 0.235 85 S C 1.666 176.308 174.600 0.069 0.000 0.997 85 S CA 0.753 58.974 58.200 0.034 0.000 0.949 85 S CB -0.893 62.320 63.200 0.021 0.000 0.766 85 S HN 0.301 nan 8.310 nan 0.000 0.517 86 Q N 1.454 121.302 119.800 0.080 0.000 2.360 86 Q HA 0.118 4.460 4.340 0.002 0.000 0.202 86 Q C 0.597 176.737 176.000 0.233 0.000 0.915 86 Q CA 0.382 56.296 55.803 0.186 0.000 0.943 86 Q CB 0.230 29.046 28.738 0.130 0.000 1.064 86 Q HN 0.640 nan 8.270 nan 0.000 0.511 87 T N -0.738 113.897 114.554 0.136 0.000 2.834 87 T HA 0.317 4.669 4.350 0.002 0.000 0.298 87 T C -0.149 174.613 174.700 0.103 0.000 0.966 87 T CA 0.199 62.380 62.100 0.135 0.000 1.141 87 T CB 1.028 69.943 68.868 0.078 0.000 0.905 87 T HN 0.143 nan 8.240 nan 0.000 0.535 88 S N 2.795 118.560 115.700 0.108 0.000 2.663 88 S HA 0.444 4.915 4.470 0.002 0.000 0.264 88 S C -1.694 172.873 174.600 -0.054 0.000 1.112 88 S CA -0.716 57.462 58.200 -0.037 0.000 0.823 88 S CB 0.673 63.751 63.200 -0.204 0.000 1.111 88 S HN 0.801 nan 8.310 nan 0.000 0.476 89 V N 2.885 122.719 119.914 -0.133 0.000 2.370 89 V HA 0.507 4.628 4.120 0.002 0.000 0.279 89 V C -1.278 174.619 176.094 -0.328 0.000 1.029 89 V CA -0.346 61.857 62.300 -0.161 0.000 0.870 89 V CB 0.506 32.238 31.823 -0.151 0.000 0.984 89 V HN 0.724 nan 8.190 nan 0.000 0.451 90 Y N 4.559 124.732 120.300 -0.211 0.000 2.330 90 Y HA 0.643 5.195 4.550 0.002 0.000 0.336 90 Y C -0.224 175.625 175.900 -0.085 0.000 1.036 90 Y CA -0.689 57.416 58.100 0.010 0.000 1.125 90 Y CB 1.207 39.745 38.460 0.130 0.000 1.194 90 Y HN 0.500 nan 8.280 nan 0.000 0.469 91 F N 2.056 122.339 119.950 0.556 0.000 2.495 91 F HA 0.544 5.072 4.527 0.002 0.000 0.327 91 F C -0.106 175.850 175.800 0.261 0.000 1.103 91 F CA -0.919 57.324 58.000 0.404 0.000 0.949 91 F CB 1.342 40.557 39.000 0.359 0.000 1.142 91 F HN 0.458 nan 8.300 nan 0.000 0.457 92 c N 2.960 121.593 118.600 0.056 0.000 2.435 92 c HA 0.975 5.547 4.570 0.002 0.000 0.333 92 c C -0.443 173.563 174.090 -0.140 0.000 1.202 92 c CA -0.143 55.905 56.329 -0.468 0.000 1.830 92 c CB 0.062 41.974 42.510 -0.997 0.000 2.326 92 c HN 1.005 nan 8.230 nan 0.000 0.507 93 A N 3.313 126.032 122.820 -0.167 0.000 2.587 93 A HA 0.912 5.233 4.320 0.002 0.000 0.293 93 A C -0.544 177.074 177.584 0.058 0.000 1.087 93 A CA 0.004 51.863 52.037 -0.297 0.000 0.692 93 A CB 1.586 19.932 19.000 -1.091 0.000 1.291 93 A HN 1.842 nan 8.150 nan 0.000 0.407 94 S N -0.308 115.455 115.700 0.106 0.000 2.632 94 S HA 0.959 5.430 4.470 0.002 0.000 0.289 94 S C -0.273 174.568 174.600 0.400 0.000 1.115 94 S CA -0.179 58.207 58.200 0.310 0.000 0.889 94 S CB 1.853 65.235 63.200 0.303 0.000 1.116 94 S HN 2.426 nan 8.310 nan 0.000 0.486 95 G N -0.951 108.022 108.800 0.288 0.000 2.691 95 G HA2 0.532 4.493 3.960 0.002 0.000 0.298 95 G HA3 0.532 4.493 3.960 0.002 0.000 0.298 95 G C -0.201 174.452 174.900 -0.412 0.000 1.471 95 G CA -0.267 44.740 45.100 -0.154 0.000 0.912 95 G HN 1.297 nan 8.290 nan 0.000 0.553 96 G N -0.464 107.919 108.800 -0.695 0.000 3.959 96 G HA2 0.656 4.617 3.960 0.002 0.000 0.298 96 G HA3 0.656 4.617 3.960 0.002 0.000 0.298 96 G C 0.765 175.590 174.900 -0.126 0.000 1.211 96 G CA 0.347 45.253 45.100 -0.324 0.000 1.001 96 G HN 2.050 nan 8.290 nan 0.000 0.561 97 G N -0.992 107.756 108.800 -0.087 0.000 3.055 97 G HA2 0.530 4.492 3.960 0.002 0.000 0.686 97 G HA3 0.530 4.492 3.960 0.002 0.000 0.686 97 G C 0.484 175.351 174.900 -0.056 0.000 1.087 97 G CA -0.033 45.047 45.100 -0.034 0.000 0.779 97 G HN 2.208 nan 8.290 nan 0.000 0.599 106 L N 2.949 123.859 121.223 -0.522 0.000 2.307 106 L HA 0.664 5.005 4.340 0.002 0.000 0.284 106 L C -1.333 175.180 176.870 -0.596 0.000 1.023 106 L CA -0.448 54.071 54.840 -0.536 0.000 0.810 106 L CB 0.807 42.522 42.059 -0.573 0.000 1.231 106 L HN 0.647 nan 8.230 nan 0.000 0.423 107 Y N 3.877 124.067 120.300 -0.183 0.000 2.328 107 Y HA 0.515 5.066 4.550 0.002 0.000 0.337 107 Y C -0.374 175.414 175.900 -0.186 0.000 0.966 107 Y CA -0.540 57.525 58.100 -0.057 0.000 1.136 107 Y CB 0.897 39.383 38.460 0.044 0.000 1.170 107 Y HN 0.320 nan 8.280 nan 0.000 0.470 108 F N 1.114 121.106 119.950 0.070 0.000 2.399 108 F HA 0.658 5.186 4.527 0.002 0.000 0.328 108 F C 1.079 176.931 175.800 0.087 0.000 1.084 108 F CA -0.735 57.285 58.000 0.034 0.000 1.053 108 F CB 0.990 39.932 39.000 -0.096 0.000 1.209 108 F HN 0.563 nan 8.300 nan 0.000 0.502 109 G N 0.010 108.998 108.800 0.313 0.000 2.557 109 G HA2 0.443 4.404 3.960 0.002 0.000 0.292 109 G HA3 0.443 4.404 3.960 0.002 0.000 0.292 109 G C 0.652 175.753 174.900 0.336 0.000 1.237 109 G CA -0.253 44.994 45.100 0.245 0.000 0.978 109 G HN 0.866 nan 8.290 nan 0.000 0.498 110 A N -1.211 121.757 122.820 0.247 0.000 2.070 110 A HA 0.457 4.778 4.320 0.002 0.000 0.220 110 A C 1.559 179.344 177.584 0.335 0.000 1.159 110 A CA 1.861 54.048 52.037 0.250 0.000 0.656 110 A CB -0.936 18.156 19.000 0.154 0.000 0.800 110 A HN 2.586 nan 8.150 nan 0.000 0.453 111 G N -3.350 105.603 108.800 0.255 0.000 2.629 111 G HA2 0.207 4.168 3.960 0.002 0.000 0.686 111 G HA3 0.207 4.168 3.960 0.002 0.000 0.686 111 G C -0.541 174.321 174.900 -0.064 0.000 1.232 111 G CA -0.368 44.644 45.100 -0.147 0.000 0.803 111 G HN 0.725 nan 8.290 nan 0.000 0.638 112 T N 1.030 115.517 114.554 -0.110 0.000 2.985 112 T HA 0.495 4.847 4.350 0.002 0.000 0.315 112 T C 0.308 175.028 174.700 0.034 0.000 1.001 112 T CA -0.620 61.497 62.100 0.028 0.000 1.016 112 T CB 1.215 70.153 68.868 0.116 0.000 0.993 112 T HN 0.734 nan 8.240 nan 0.000 0.454 113 R N 3.451 123.964 120.500 0.022 0.000 2.248 113 R HA 0.528 4.869 4.340 0.002 0.000 0.328 113 R C -1.020 175.324 176.300 0.072 0.000 1.067 113 R CA -0.560 55.567 56.100 0.044 0.000 0.924 113 R CB 0.195 30.512 30.300 0.029 0.000 1.013 113 R HN 0.419 nan 8.270 nan 0.000 0.454 114 L N 3.385 124.686 121.223 0.130 0.000 2.356 114 L HA 0.453 4.795 4.340 0.002 0.000 0.277 114 L C -1.307 175.628 176.870 0.108 0.000 0.996 114 L CA 0.065 54.969 54.840 0.107 0.000 0.822 114 L CB 2.289 44.415 42.059 0.113 0.000 1.256 114 L HN 0.561 nan 8.230 nan 0.000 0.413 115 S N 3.281 119.017 115.700 0.060 0.000 2.503 115 S HA 0.751 5.223 4.470 0.002 0.000 0.301 115 S C -0.988 173.632 174.600 0.033 0.000 1.087 115 S CA -0.603 57.627 58.200 0.050 0.000 1.042 115 S CB 2.055 65.277 63.200 0.036 0.000 1.043 115 S HN 0.385 nan 8.310 nan 0.000 0.489 116 V N 3.800 123.733 119.914 0.031 0.000 2.350 116 V HA 0.372 4.493 4.120 0.002 0.000 0.285 116 V C -0.390 175.710 176.094 0.010 0.000 1.014 116 V CA -0.725 61.584 62.300 0.015 0.000 0.831 116 V CB 0.988 32.820 31.823 0.014 0.000 1.000 116 V HN 0.743 nan 8.190 nan 0.000 0.433 117 L N 5.774 127.000 121.223 0.004 0.000 2.371 117 L HA 0.659 5.001 4.340 0.002 0.000 0.272 117 L C 0.748 177.618 176.870 -0.001 0.000 1.124 117 L CA 0.732 55.573 54.840 0.003 0.000 0.816 117 L CB 1.606 43.666 42.059 0.001 0.000 1.129 117 L HN 0.763 nan 8.230 nan 0.000 0.448 118 S N 0.000 115.699 115.700 -0.001 0.000 2.498 118 S HA 0.000 4.471 4.470 0.002 0.000 0.327 118 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 118 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517