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 6upj_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTLEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.148 177.300 -0.253 0.000 1.155 1 P CA 0.000 62.984 63.100 -0.193 0.000 0.800 1 P CB 0.000 31.545 31.700 -0.259 0.000 0.726 2 Q N -0.263 119.309 119.800 -0.380 0.000 2.403 2 Q HA 0.705 5.034 4.340 -0.019 0.000 0.267 2 Q C -1.867 173.907 176.000 -0.376 0.000 0.991 2 Q CA -0.767 54.843 55.803 -0.323 0.000 0.906 2 Q CB 1.153 29.825 28.738 -0.110 0.000 1.422 2 Q HN 0.189 nan 8.270 nan 0.000 0.400 3 F N 1.144 121.113 119.950 0.032 0.000 2.443 3 F HA 0.648 5.164 4.527 -0.019 0.000 0.335 3 F C 0.332 176.158 175.800 0.044 0.000 1.104 3 F CA -0.698 57.325 58.000 0.038 0.000 1.013 3 F CB 2.252 41.269 39.000 0.028 0.000 1.136 3 F HN 0.650 nan 8.300 nan 0.000 0.470 4 S N 2.886 118.739 115.700 0.255 0.000 2.480 4 S HA 0.469 4.927 4.470 -0.019 0.000 0.286 4 S C 0.110 174.809 174.600 0.164 0.000 1.180 4 S CA -0.826 57.496 58.200 0.204 0.000 1.075 4 S CB 0.797 64.178 63.200 0.301 0.000 0.996 4 S HN 0.691 nan 8.310 nan 0.000 0.487 5 L N 2.120 123.347 121.223 0.008 0.000 2.762 5 L HA 0.145 4.473 4.340 -0.019 0.000 0.250 5 L C 0.752 177.545 176.870 -0.129 0.000 1.160 5 L CA 0.007 54.804 54.840 -0.072 0.000 0.951 5 L CB -0.826 41.151 42.059 -0.136 0.000 1.148 5 L HN 0.790 nan 8.230 nan 0.000 0.424 6 W N 0.625 121.944 121.300 0.032 0.000 2.519 6 W HA 0.003 4.652 4.660 -0.019 0.000 0.266 6 W C 0.999 177.526 176.519 0.014 0.000 1.253 6 W CA 0.200 57.557 57.345 0.020 0.000 1.274 6 W CB 0.327 29.800 29.460 0.023 0.000 1.114 6 W HN -0.006 nan 8.180 nan 0.000 0.596 7 K N 0.138 120.657 120.400 0.198 0.000 2.371 7 K HA 0.380 4.688 4.320 -0.019 0.000 0.251 7 K C -0.363 176.259 176.600 0.035 0.000 0.934 7 K CA -1.137 55.218 56.287 0.113 0.000 0.798 7 K CB 1.950 34.518 32.500 0.114 0.000 1.204 7 K HN -0.337 nan 8.250 nan 0.000 0.427 8 R N 2.782 123.282 120.500 -0.000 0.000 2.504 8 R HA -0.002 4.327 4.340 -0.019 0.000 0.291 8 R C -1.910 174.328 176.300 -0.102 0.000 0.974 8 R CA -0.823 55.245 56.100 -0.053 0.000 1.077 8 R CB 0.012 30.282 30.300 -0.050 0.000 0.926 8 R HN 0.300 nan 8.270 nan 0.000 0.407 9 P HA 0.016 nan 4.420 nan 0.000 0.249 9 P C -0.843 176.245 177.300 -0.353 0.000 1.737 9 P CA 0.150 63.015 63.100 -0.391 0.000 1.128 9 P CB 0.306 31.728 31.700 -0.463 0.000 1.942 10 V N 4.227 123.993 119.914 -0.247 0.000 2.483 10 V HA 0.460 4.569 4.120 -0.019 0.000 0.295 10 V C 0.746 176.748 176.094 -0.152 0.000 1.035 10 V CA -0.696 61.492 62.300 -0.187 0.000 0.896 10 V CB 2.039 33.791 31.823 -0.118 0.000 0.986 10 V HN 0.385 nan 8.190 nan 0.000 0.447 11 V N 1.559 121.378 119.914 -0.159 0.000 3.130 11 V HA 0.731 4.840 4.120 -0.019 0.000 0.310 11 V C -0.303 175.723 176.094 -0.113 0.000 1.158 11 V CA -0.502 61.749 62.300 -0.082 0.000 1.029 11 V CB 2.287 34.095 31.823 -0.025 0.000 1.057 11 V HN 0.697 nan 8.190 nan 0.000 0.436 12 T N 2.443 116.969 114.554 -0.047 0.000 2.806 12 T HA 0.795 5.134 4.350 -0.019 0.000 0.290 12 T C -0.029 174.638 174.700 -0.054 0.000 0.966 12 T CA 0.423 62.481 62.100 -0.069 0.000 1.060 12 T CB 1.042 69.918 68.868 0.013 0.000 0.927 12 T HN 1.432 nan 8.240 nan 0.000 0.485 13 A N 3.048 125.764 122.820 -0.173 0.000 2.374 13 A HA 0.736 5.044 4.320 -0.019 0.000 0.317 13 A C -1.655 175.785 177.584 -0.241 0.000 1.094 13 A CA -0.663 51.323 52.037 -0.085 0.000 0.765 13 A CB 1.011 19.942 19.000 -0.115 0.000 1.268 13 A HN 0.849 nan 8.150 nan 0.000 0.438 14 Y N 1.683 122.024 120.300 0.068 0.000 2.712 14 Y HA 0.416 4.954 4.550 -0.020 0.000 0.328 14 Y C -0.186 175.754 175.900 0.067 0.000 0.995 14 Y CA -0.113 58.019 58.100 0.053 0.000 1.283 14 Y CB 1.083 39.566 38.460 0.037 0.000 1.092 14 Y HN 0.489 nan 8.280 nan 0.000 0.519 15 I N 4.258 124.881 120.570 0.089 0.000 2.301 15 I HA 0.102 4.260 4.170 -0.019 0.000 0.292 15 I C 0.090 176.242 176.117 0.058 0.000 1.046 15 I CA -0.243 61.106 61.300 0.082 0.000 1.282 15 I CB 0.716 38.754 38.000 0.064 0.000 1.409 15 I HN 0.551 nan 8.210 nan 0.000 0.484 16 E N 5.266 125.502 120.200 0.060 0.000 2.403 16 E HA -0.298 4.040 4.350 -0.019 0.000 0.241 16 E C 1.112 177.750 176.600 0.062 0.000 1.201 16 E CA 1.000 57.424 56.400 0.040 0.000 0.721 16 E CB -1.353 28.343 29.700 -0.006 0.000 1.245 16 E HN 1.194 nan 8.360 nan 0.000 0.392 17 G N -0.500 108.376 108.800 0.127 0.000 2.258 17 G HA2 -0.342 3.607 3.960 -0.019 0.000 0.233 17 G HA3 -0.342 3.607 3.960 -0.019 0.000 0.233 17 G C 0.165 175.187 174.900 0.204 0.000 1.006 17 G CA 0.363 45.563 45.100 0.167 0.000 0.620 17 G HN 0.348 nan 8.290 nan 0.000 0.511 18 Q N 2.238 122.092 119.800 0.089 0.000 2.296 18 Q HA 0.481 4.809 4.340 -0.019 0.000 0.257 18 Q C -2.517 173.378 176.000 -0.175 0.000 0.942 18 Q CA -1.895 53.907 55.803 -0.002 0.000 0.939 18 Q CB 2.111 30.836 28.738 -0.022 0.000 1.198 18 Q HN 0.319 nan 8.270 nan 0.000 0.429 19 P HA 0.114 nan 4.420 nan 0.000 0.281 19 P C -0.921 176.166 177.300 -0.356 0.000 1.252 19 P CA -0.143 62.544 63.100 -0.688 0.000 0.778 19 P CB 1.031 32.383 31.700 -0.580 0.000 0.895 20 V N 1.758 121.464 119.914 -0.348 0.000 2.888 20 V HA 0.404 4.513 4.120 -0.019 0.000 0.309 20 V C -0.103 175.847 176.094 -0.240 0.000 1.114 20 V CA -0.963 61.202 62.300 -0.224 0.000 0.940 20 V CB 2.213 33.936 31.823 -0.166 0.000 1.021 20 V HN 0.389 nan 8.190 nan 0.000 0.426 21 E N 1.832 121.916 120.200 -0.193 0.000 2.174 21 E HA 0.635 4.974 4.350 -0.019 0.000 0.282 21 E C -0.646 175.809 176.600 -0.241 0.000 0.992 21 E CA -0.516 55.768 56.400 -0.193 0.000 0.803 21 E CB 2.173 31.794 29.700 -0.131 0.000 1.090 21 E HN 0.753 nan 8.360 nan 0.000 0.396 22 V N 0.831 120.545 119.914 -0.333 0.000 2.914 22 V HA 0.582 4.691 4.120 -0.019 0.000 0.314 22 V C -1.007 174.898 176.094 -0.315 0.000 1.084 22 V CA -1.223 60.831 62.300 -0.410 0.000 0.963 22 V CB 1.668 32.956 31.823 -0.891 0.000 1.025 22 V HN 0.481 nan 8.190 nan 0.000 0.432 23 L N 3.307 124.396 121.223 -0.224 0.000 2.295 23 L HA 0.592 4.920 4.340 -0.019 0.000 0.285 23 L C -0.389 176.414 176.870 -0.112 0.000 1.035 23 L CA -0.370 54.374 54.840 -0.159 0.000 0.806 23 L CB 1.218 43.215 42.059 -0.104 0.000 1.214 23 L HN 0.726 nan 8.230 nan 0.000 0.426 24 L N 4.830 125.979 121.223 -0.124 0.000 2.295 24 L HA 0.327 4.655 4.340 -0.019 0.000 0.288 24 L C -0.506 176.344 176.870 -0.035 0.000 1.079 24 L CA -0.181 54.630 54.840 -0.049 0.000 0.830 24 L CB 0.362 42.354 42.059 -0.112 0.000 1.200 24 L HN 0.545 nan 8.230 nan 0.000 0.438 25 D N 2.059 122.467 120.400 0.014 0.000 2.441 25 D HA 0.119 4.748 4.640 -0.019 0.000 0.231 25 D C 1.177 177.485 176.300 0.013 0.000 1.073 25 D CA -0.297 53.705 54.000 0.003 0.000 0.850 25 D CB 1.776 42.581 40.800 0.009 0.000 1.062 25 D HN 0.579 nan 8.370 nan 0.000 0.524 26 T N -0.179 114.377 114.554 0.002 0.000 3.085 26 T HA 0.058 4.396 4.350 -0.019 0.000 0.263 26 T C 1.601 176.302 174.700 0.002 0.000 1.127 26 T CA 0.504 62.608 62.100 0.007 0.000 1.103 26 T CB 0.173 69.043 68.868 0.004 0.000 0.921 26 T HN 0.300 nan 8.240 nan 0.000 0.510 27 G N 0.578 109.376 108.800 -0.004 0.000 2.985 27 G HA2 0.520 4.469 3.960 -0.019 0.000 0.209 27 G HA3 0.520 4.469 3.960 -0.019 0.000 0.209 27 G C 0.433 175.331 174.900 -0.002 0.000 1.165 27 G CA 0.030 45.126 45.100 -0.007 0.000 0.776 27 G HN 0.800 nan 8.290 nan 0.000 0.541 28 A N 0.249 123.072 122.820 0.005 0.000 2.292 28 A HA 0.570 4.879 4.320 -0.019 0.000 0.319 28 A C 0.450 178.041 177.584 0.011 0.000 1.206 28 A CA -0.458 51.585 52.037 0.010 0.000 0.835 28 A CB 1.049 20.061 19.000 0.020 0.000 1.164 28 A HN 0.024 nan 8.150 nan 0.000 0.505 29 D N 0.552 120.958 120.400 0.010 0.000 2.194 29 D HA 0.014 4.643 4.640 -0.019 0.000 0.204 29 D C 0.167 176.470 176.300 0.005 0.000 0.964 29 D CA 1.463 55.467 54.000 0.007 0.000 0.846 29 D CB 0.273 41.078 40.800 0.009 0.000 0.962 29 D HN 0.670 nan 8.370 nan 0.000 0.490 30 D N -0.831 119.575 120.400 0.011 0.000 2.654 30 D HA 0.390 5.019 4.640 -0.019 0.000 0.255 30 D C -0.624 175.686 176.300 0.017 0.000 1.101 30 D CA -0.556 53.448 54.000 0.007 0.000 1.116 30 D CB 1.565 42.373 40.800 0.015 0.000 1.348 30 D HN -0.266 nan 8.370 nan 0.000 0.609 31 S N 0.096 115.803 115.700 0.011 0.000 2.552 31 S HA 0.565 5.023 4.470 -0.019 0.000 0.314 31 S C -0.143 174.503 174.600 0.076 0.000 1.099 31 S CA -0.615 57.612 58.200 0.045 0.000 1.070 31 S CB 0.799 63.959 63.200 -0.068 0.000 0.998 31 S HN 0.242 nan 8.310 nan 0.000 0.474 32 I N 3.240 123.873 120.570 0.106 0.000 2.545 32 I HA 0.670 4.829 4.170 -0.019 0.000 0.292 32 I C -0.548 175.630 176.117 0.101 0.000 1.040 32 I CA -1.093 60.260 61.300 0.088 0.000 1.068 32 I CB 1.979 40.014 38.000 0.058 0.000 1.251 32 I HN 0.468 nan 8.210 nan 0.000 0.424 33 V N 2.228 122.196 119.914 0.090 0.000 3.114 33 V HA 1.005 5.113 4.120 -0.019 0.000 0.308 33 V C -0.852 175.265 176.094 0.039 0.000 1.168 33 V CA -0.560 61.779 62.300 0.065 0.000 1.015 33 V CB 1.804 33.678 31.823 0.086 0.000 1.050 33 V HN 0.846 nan 8.190 nan 0.000 0.433 34 A N 1.044 123.872 122.820 0.013 0.000 2.380 34 A HA 0.950 5.258 4.320 -0.019 0.000 0.315 34 A C 0.922 178.501 177.584 -0.007 0.000 1.101 34 A CA -0.065 51.975 52.037 0.005 0.000 0.771 34 A CB 1.204 20.203 19.000 -0.002 0.000 1.287 34 A HN 2.840 nan 8.150 nan 0.000 0.436 35 G N -0.400 108.396 108.800 -0.007 0.000 2.241 35 G HA2 -0.163 3.785 3.960 -0.019 0.000 0.244 35 G HA3 -0.163 3.785 3.960 -0.019 0.000 0.244 35 G C -0.032 174.858 174.900 -0.017 0.000 0.998 35 G CA 0.409 45.501 45.100 -0.015 0.000 0.621 35 G HN 0.849 nan 8.290 nan 0.000 0.519 36 I N 1.502 122.062 120.570 -0.016 0.000 2.385 36 I HA 0.599 4.757 4.170 -0.019 0.000 0.294 36 I C 0.080 176.177 176.117 -0.034 0.000 0.988 36 I CA -1.355 59.928 61.300 -0.028 0.000 1.265 36 I CB 1.751 39.732 38.000 -0.031 0.000 1.388 36 I HN 0.328 nan 8.210 nan 0.000 0.480 37 E N 6.750 126.921 120.200 -0.048 0.000 2.145 37 E HA 0.453 4.791 4.350 -0.019 0.000 0.270 37 E C -1.010 175.515 176.600 -0.125 0.000 0.906 37 E CA -0.129 56.243 56.400 -0.047 0.000 0.761 37 E CB 0.865 30.559 29.700 -0.010 0.000 1.116 37 E HN 0.605 nan 8.360 nan 0.000 0.408 38 L N 3.962 125.022 121.223 -0.273 0.000 2.906 38 L HA 0.575 4.904 4.340 -0.019 0.000 0.255 38 L C 0.739 177.448 176.870 -0.268 0.000 1.166 38 L CA 0.141 54.700 54.840 -0.468 0.000 0.977 38 L CB 0.227 41.680 42.059 -1.009 0.000 1.313 38 L HN 0.869 nan 8.230 nan 0.000 0.549 39 G N 0.330 109.147 108.800 0.029 0.000 2.434 39 G HA2 -0.202 3.747 3.960 -0.019 0.000 0.671 39 G HA3 -0.202 3.747 3.960 -0.019 0.000 0.671 39 G C -0.587 174.566 174.900 0.421 0.000 1.280 39 G CA -0.721 44.496 45.100 0.195 0.000 0.975 39 G HN 0.057 nan 8.290 nan 0.000 0.510 40 N N 0.966 119.814 118.700 0.246 0.000 2.327 40 N HA 0.156 4.884 4.740 -0.019 0.000 0.231 40 N C 0.176 175.624 175.510 -0.104 0.000 1.130 40 N CA -0.002 53.114 53.050 0.111 0.000 0.845 40 N CB 0.332 38.840 38.487 0.033 0.000 1.073 40 N HN 0.463 nan 8.380 nan 0.000 0.496 41 N N 1.296 120.045 118.700 0.081 0.000 2.776 41 N HA 0.100 4.828 4.740 -0.019 0.000 0.245 41 N C -1.623 173.897 175.510 0.016 0.000 1.121 41 N CA -0.468 52.573 53.050 -0.015 0.000 0.852 41 N CB 0.090 38.628 38.487 0.086 0.000 1.142 41 N HN 0.112 nan 8.380 nan 0.000 0.514 42 Y N -0.908 119.304 120.300 -0.146 0.000 2.625 42 Y HA 0.708 5.247 4.550 -0.018 0.000 0.338 42 Y C -0.770 174.991 175.900 -0.232 0.000 1.123 42 Y CA -1.412 56.442 58.100 -0.410 0.000 1.046 42 Y CB 0.823 38.825 38.460 -0.763 0.000 1.299 42 Y HN 0.059 nan 8.280 nan 0.000 0.464 43 S N 1.910 117.630 115.700 0.032 0.000 2.532 43 S HA 0.719 5.178 4.470 -0.019 0.000 0.299 43 S C -3.133 171.492 174.600 0.042 0.000 1.105 43 S CA -1.806 56.415 58.200 0.035 0.000 1.018 43 S CB 1.284 64.474 63.200 -0.017 0.000 1.021 43 S HN 0.485 nan 8.310 nan 0.000 0.483 44 P HA 0.387 nan 4.420 nan 0.000 0.276 44 P C -0.857 176.434 177.300 -0.016 0.000 1.230 44 P CA -0.345 62.759 63.100 0.007 0.000 0.776 44 P CB 0.558 32.270 31.700 0.020 0.000 0.888 45 K N 2.367 122.750 120.400 -0.028 0.000 2.466 45 K HA 0.644 4.953 4.320 -0.019 0.000 0.260 45 K C -0.646 175.943 176.600 -0.018 0.000 1.011 45 K CA -0.770 55.505 56.287 -0.020 0.000 0.871 45 K CB 2.253 34.746 32.500 -0.011 0.000 1.404 45 K HN 0.352 nan 8.250 nan 0.000 0.450 46 I N 0.615 121.179 120.570 -0.010 0.000 2.619 46 I HA 0.360 4.519 4.170 -0.019 0.000 0.292 46 I C -1.106 175.054 176.117 0.071 0.000 1.100 46 I CA -1.041 60.260 61.300 0.002 0.000 1.043 46 I CB 2.444 40.390 38.000 -0.091 0.000 1.239 46 I HN 0.137 nan 8.210 nan 0.000 0.420 47 V N 4.835 124.844 119.914 0.159 0.000 2.789 47 V HA 0.886 4.994 4.120 -0.019 0.000 0.311 47 V C -0.349 175.946 176.094 0.336 0.000 1.073 47 V CA -0.164 62.255 62.300 0.198 0.000 0.921 47 V CB 2.116 33.999 31.823 0.100 0.000 1.009 47 V HN 0.799 nan 8.190 nan 0.000 0.426 48 G N 2.554 111.509 108.800 0.258 0.000 2.432 48 G HA2 0.827 4.775 3.960 -0.019 0.000 0.331 48 G HA3 0.827 4.775 3.960 -0.019 0.000 0.331 48 G C -0.288 174.520 174.900 -0.154 0.000 1.170 48 G CA -0.035 44.998 45.100 -0.110 0.000 0.943 48 G HN 1.384 nan 8.290 nan 0.000 0.483 49 G N -0.573 108.073 108.800 -0.256 0.000 2.753 49 G HA2 0.475 4.424 3.960 -0.019 0.000 0.303 49 G HA3 0.475 4.424 3.960 -0.019 0.000 0.303 49 G C -0.847 173.942 174.900 -0.184 0.000 1.242 49 G CA -0.967 44.040 45.100 -0.156 0.000 0.810 49 G HN 0.707 nan 8.290 nan 0.000 0.515 50 I N 1.739 122.237 120.570 -0.119 0.000 2.533 50 I HA 0.338 4.496 4.170 -0.019 0.000 0.284 50 I C 1.518 177.571 176.117 -0.108 0.000 1.109 50 I CA 1.654 62.891 61.300 -0.105 0.000 1.412 50 I CB 0.707 38.665 38.000 -0.070 0.000 1.396 50 I HN 1.165 nan 8.210 nan 0.000 0.543 51 G N 3.898 112.629 108.800 -0.114 0.000 2.217 51 G HA2 -0.081 3.868 3.960 -0.019 0.000 0.246 51 G HA3 -0.081 3.868 3.960 -0.019 0.000 0.246 51 G C 0.397 175.228 174.900 -0.116 0.000 0.990 51 G CA -0.101 44.943 45.100 -0.093 0.000 0.627 51 G HN 1.391 nan 8.290 nan 0.000 0.522 52 G N -1.538 107.135 108.800 -0.213 0.000 2.356 52 G HA2 0.530 4.479 3.960 -0.019 0.000 0.266 52 G HA3 0.530 4.479 3.960 -0.019 0.000 0.266 52 G C -1.075 173.563 174.900 -0.436 0.000 1.312 52 G CA -0.175 44.762 45.100 -0.272 0.000 0.922 52 G HN 0.877 nan 8.290 nan 0.000 0.480 53 F N 0.065 120.012 119.950 -0.006 0.000 2.556 53 F HA 0.852 5.370 4.527 -0.016 0.000 0.327 53 F C 0.551 176.346 175.800 -0.008 0.000 1.059 53 F CA -0.817 57.179 58.000 -0.007 0.000 0.953 53 F CB 2.120 41.116 39.000 -0.007 0.000 1.227 53 F HN 0.390 nan 8.300 nan 0.000 0.478 54 I N 1.185 121.879 120.570 0.206 0.000 2.582 54 I HA 0.338 4.497 4.170 -0.019 0.000 0.292 54 I C -1.055 175.111 176.117 0.082 0.000 1.066 54 I CA -0.886 60.476 61.300 0.103 0.000 1.053 54 I CB 1.986 40.023 38.000 0.062 0.000 1.241 54 I HN 0.476 nan 8.210 nan 0.000 0.421 55 N N 4.430 123.153 118.700 0.039 0.000 2.434 55 N HA 0.428 5.156 4.740 -0.019 0.000 0.272 55 N C -0.584 174.920 175.510 -0.010 0.000 1.040 55 N CA -0.246 52.808 53.050 0.006 0.000 0.956 55 N CB 1.985 40.465 38.487 -0.013 0.000 1.108 55 N HN 0.704 nan 8.380 nan 0.000 0.481 56 T N -0.890 113.653 114.554 -0.020 0.000 2.926 56 T HA 0.555 4.893 4.350 -0.019 0.000 0.289 56 T C -0.243 174.404 174.700 -0.087 0.000 1.054 56 T CA -0.886 61.192 62.100 -0.036 0.000 1.015 56 T CB 1.377 70.242 68.868 -0.004 0.000 1.167 56 T HN 0.181 nan 8.240 nan 0.000 0.526 57 L N 1.365 122.508 121.223 -0.132 0.000 2.298 57 L HA 0.485 4.814 4.340 -0.019 0.000 0.284 57 L C 0.278 177.001 176.870 -0.244 0.000 1.013 57 L CA -0.742 53.935 54.840 -0.272 0.000 0.824 57 L CB 1.558 43.303 42.059 -0.524 0.000 1.221 57 L HN 0.808 nan 8.230 nan 0.000 0.418 58 E N 3.269 123.353 120.200 -0.193 0.000 2.229 58 E HA 0.260 4.599 4.350 -0.019 0.000 0.283 58 E C -1.700 174.783 176.600 -0.194 0.000 1.030 58 E CA -0.457 55.876 56.400 -0.112 0.000 0.836 58 E CB 0.842 30.517 29.700 -0.041 0.000 1.068 58 E HN 0.359 nan 8.360 nan 0.000 0.401 59 Y N 3.095 123.431 120.300 0.060 0.000 2.331 59 Y HA 0.320 4.866 4.550 -0.007 0.000 0.334 59 Y C 0.066 175.984 175.900 0.030 0.000 0.960 59 Y CA -0.828 57.309 58.100 0.061 0.000 1.130 59 Y CB 1.681 40.178 38.460 0.061 0.000 1.164 59 Y HN 0.344 nan 8.280 nan 0.000 0.458 60 K N 1.308 121.809 120.400 0.168 0.000 2.087 60 K HA 0.233 4.542 4.320 -0.019 0.000 0.255 60 K C 0.191 176.841 176.600 0.083 0.000 0.988 60 K CA -0.725 55.618 56.287 0.094 0.000 0.915 60 K CB 0.610 33.144 32.500 0.055 0.000 1.043 60 K HN 0.778 nan 8.250 nan 0.000 0.457 61 N N 0.456 119.184 118.700 0.047 0.000 2.725 61 N HA -0.183 4.545 4.740 -0.019 0.000 0.251 61 N C -1.121 174.406 175.510 0.029 0.000 1.031 61 N CA -0.307 52.761 53.050 0.030 0.000 0.720 61 N CB -0.423 38.080 38.487 0.028 0.000 0.930 61 N HN 0.126 nan 8.380 nan 0.000 0.543 62 V N 1.161 121.090 119.914 0.025 0.000 2.607 62 V HA 0.116 4.224 4.120 -0.019 0.000 0.289 62 V C 0.715 176.812 176.094 0.006 0.000 1.053 62 V CA -0.217 62.089 62.300 0.010 0.000 0.996 62 V CB 1.625 33.449 31.823 0.002 0.000 0.995 62 V HN 0.250 nan 8.190 nan 0.000 0.476 63 E N 3.788 123.995 120.200 0.013 0.000 2.152 63 E HA 0.449 4.788 4.350 -0.019 0.000 0.285 63 E C -1.120 175.507 176.600 0.045 0.000 1.043 63 E CA -0.424 55.991 56.400 0.025 0.000 0.839 63 E CB 0.740 30.457 29.700 0.028 0.000 1.069 63 E HN 0.524 nan 8.360 nan 0.000 0.399 64 I N 3.663 124.263 120.570 0.049 0.000 2.797 64 I HA 0.326 4.484 4.170 -0.019 0.000 0.307 64 I C -0.560 175.628 176.117 0.118 0.000 1.033 64 I CA -0.576 60.780 61.300 0.093 0.000 1.071 64 I CB 2.146 40.182 38.000 0.061 0.000 1.255 64 I HN 0.556 nan 8.210 nan 0.000 0.445 65 E N 3.717 124.024 120.200 0.180 0.000 2.409 65 E HA 0.658 4.996 4.350 -0.019 0.000 0.259 65 E C -1.834 174.896 176.600 0.217 0.000 0.932 65 E CA -0.361 56.144 56.400 0.176 0.000 0.809 65 E CB 1.121 30.931 29.700 0.184 0.000 1.341 65 E HN 0.401 nan 8.360 nan 0.000 0.405 66 V N 1.649 121.675 119.914 0.187 0.000 3.049 66 V HA 0.459 4.567 4.120 -0.019 0.000 0.309 66 V C 0.454 176.639 176.094 0.151 0.000 1.148 66 V CA -1.362 61.053 62.300 0.191 0.000 0.990 66 V CB 1.672 33.644 31.823 0.249 0.000 1.039 66 V HN 0.757 nan 8.190 nan 0.000 0.430 67 L N 1.317 122.626 121.223 0.143 0.000 3.854 67 L HA -0.272 4.057 4.340 -0.019 0.000 0.460 67 L C 0.718 177.637 176.870 0.082 0.000 1.228 67 L CA 0.971 55.882 54.840 0.119 0.000 0.760 67 L CB -1.840 40.306 42.059 0.144 0.000 1.597 67 L HN 1.134 nan 8.230 nan 0.000 0.852 68 N N -1.441 117.301 118.700 0.071 0.000 2.727 68 N HA -0.203 4.525 4.740 -0.019 0.000 0.249 68 N C -0.066 175.471 175.510 0.045 0.000 1.048 68 N CA 1.226 54.304 53.050 0.047 0.000 0.714 68 N CB -0.376 38.129 38.487 0.031 0.000 0.959 68 N HN 0.551 nan 8.380 nan 0.000 0.544 69 K N 0.498 120.933 120.400 0.059 0.000 2.527 69 K HA 0.496 4.804 4.320 -0.019 0.000 0.260 69 K C -1.459 175.176 176.600 0.058 0.000 0.937 69 K CA -0.813 55.506 56.287 0.053 0.000 0.826 69 K CB 1.622 34.157 32.500 0.059 0.000 1.359 69 K HN 0.107 nan 8.250 nan 0.000 0.434 70 K N 2.888 123.314 120.400 0.043 0.000 2.413 70 K HA 0.597 4.906 4.320 -0.019 0.000 0.257 70 K C -1.094 175.525 176.600 0.032 0.000 0.946 70 K CA -0.744 55.569 56.287 0.042 0.000 0.823 70 K CB 1.229 33.748 32.500 0.031 0.000 1.109 70 K HN 0.443 nan 8.250 nan 0.000 0.427 71 V N 0.361 120.293 119.914 0.030 0.000 3.158 71 V HA 0.692 4.800 4.120 -0.019 0.000 0.311 71 V C -1.000 175.097 176.094 0.006 0.000 1.181 71 V CA -1.198 61.110 62.300 0.012 0.000 1.054 71 V CB 2.056 33.879 31.823 -0.000 0.000 1.085 71 V HN 0.697 nan 8.190 nan 0.000 0.446 72 R N 0.918 121.416 120.500 -0.004 0.000 2.422 72 R HA 0.839 5.167 4.340 -0.019 0.000 0.307 72 R C -0.538 175.750 176.300 -0.019 0.000 1.004 72 R CA 0.019 56.116 56.100 -0.005 0.000 0.882 72 R CB 1.526 31.828 30.300 0.003 0.000 1.164 72 R HN 1.194 nan 8.270 nan 0.000 0.489 73 A N 1.535 124.334 122.820 -0.035 0.000 2.475 73 A HA 0.733 5.041 4.320 -0.019 0.000 0.281 73 A C -0.582 176.981 177.584 -0.035 0.000 1.263 73 A CA -0.527 51.479 52.037 -0.053 0.000 0.776 73 A CB 1.627 20.561 19.000 -0.110 0.000 1.347 73 A HN 0.379 nan 8.150 nan 0.000 0.443 74 T N 1.607 116.140 114.554 -0.034 0.000 2.799 74 T HA 0.562 4.901 4.350 -0.019 0.000 0.286 74 T C -0.344 174.354 174.700 -0.004 0.000 0.973 74 T CA 0.049 62.151 62.100 0.004 0.000 1.035 74 T CB 0.235 69.108 68.868 0.009 0.000 0.932 74 T HN 0.366 nan 8.240 nan 0.000 0.469 75 I N 3.093 123.697 120.570 0.057 0.000 2.646 75 I HA 0.476 4.634 4.170 -0.019 0.000 0.299 75 I C -0.269 175.936 176.117 0.145 0.000 1.036 75 I CA -0.946 60.395 61.300 0.070 0.000 1.074 75 I CB 2.148 40.190 38.000 0.070 0.000 1.258 75 I HN 0.525 nan 8.210 nan 0.000 0.430 76 M N 4.083 123.751 119.600 0.114 0.000 2.243 76 M HA 0.325 4.793 4.480 -0.019 0.000 0.324 76 M C -0.152 176.218 176.300 0.117 0.000 1.031 76 M CA -0.509 54.856 55.300 0.108 0.000 0.949 76 M CB 2.276 34.909 32.600 0.056 0.000 1.615 76 M HN 0.708 nan 8.290 nan 0.000 0.430 77 T N 0.320 114.954 114.554 0.133 0.000 2.943 77 T HA 0.985 5.324 4.350 -0.019 0.000 0.284 77 T C 0.032 174.755 174.700 0.039 0.000 1.015 77 T CA -0.454 61.707 62.100 0.101 0.000 1.042 77 T CB 1.979 70.936 68.868 0.148 0.000 1.055 77 T HN 0.920 nan 8.240 nan 0.000 0.500 78 G N 0.412 109.227 108.800 0.025 0.000 2.321 78 G HA2 0.361 4.310 3.960 -0.019 0.000 0.296 78 G HA3 0.361 4.310 3.960 -0.019 0.000 0.296 78 G C -1.859 173.045 174.900 0.008 0.000 1.287 78 G CA -0.742 44.362 45.100 0.006 0.000 0.846 78 G HN 0.773 nan 8.290 nan 0.000 0.508 79 D N 0.581 120.984 120.400 0.005 0.000 2.522 79 D HA 0.499 5.128 4.640 -0.019 0.000 0.218 79 D C 0.308 176.612 176.300 0.007 0.000 1.149 79 D CA 0.122 54.124 54.000 0.004 0.000 0.981 79 D CB 0.476 41.277 40.800 0.002 0.000 1.041 79 D HN 0.442 nan 8.370 nan 0.000 0.518 80 T N 1.875 116.433 114.554 0.006 0.000 2.895 80 T HA 0.432 4.771 4.350 -0.019 0.000 0.283 80 T C -1.450 173.247 174.700 -0.004 0.000 1.014 80 T CA -1.763 60.339 62.100 0.004 0.000 1.037 80 T CB 1.537 70.412 68.868 0.011 0.000 1.006 80 T HN 0.166 nan 8.240 nan 0.000 0.468 81 P HA 0.251 nan 4.420 nan 0.000 0.241 81 P C -0.141 177.147 177.300 -0.020 0.000 1.191 81 P CA 0.159 63.251 63.100 -0.014 0.000 0.771 81 P CB 0.084 31.776 31.700 -0.014 0.000 0.929 82 I N -0.388 120.170 120.570 -0.020 0.000 2.710 82 I HA 0.306 4.465 4.170 -0.019 0.000 0.290 82 I C -1.579 174.522 176.117 -0.027 0.000 1.318 82 I CA -1.311 59.971 61.300 -0.030 0.000 1.045 82 I CB 1.792 39.772 38.000 -0.033 0.000 1.307 82 I HN -0.322 nan 8.210 nan 0.000 0.424 83 N N 8.014 126.688 118.700 -0.043 0.000 2.475 83 N HA 0.444 5.172 4.740 -0.019 0.000 0.267 83 N C -0.802 174.685 175.510 -0.039 0.000 1.169 83 N CA 0.196 53.224 53.050 -0.038 0.000 0.947 83 N CB 0.960 39.400 38.487 -0.078 0.000 1.061 83 N HN 0.489 nan 8.380 nan 0.000 0.466 84 I N 1.637 122.233 120.570 0.043 0.000 2.530 84 I HA 0.395 4.553 4.170 -0.019 0.000 0.297 84 I C -0.700 175.612 176.117 0.325 0.000 1.011 84 I CA -0.745 60.612 61.300 0.095 0.000 1.107 84 I CB 1.401 39.444 38.000 0.072 0.000 1.285 84 I HN 0.122 nan 8.210 nan 0.000 0.436 85 F N 2.868 122.803 119.950 -0.025 0.000 2.460 85 F HA 0.599 5.116 4.527 -0.017 0.000 0.341 85 F C 0.674 176.465 175.800 -0.014 0.000 1.130 85 F CA -1.071 56.920 58.000 -0.015 0.000 0.962 85 F CB 1.606 40.596 39.000 -0.016 0.000 1.171 85 F HN 0.450 nan 8.300 nan 0.000 0.436 86 G N 3.217 112.076 108.800 0.097 0.000 2.568 86 G HA2 0.314 4.262 3.960 -0.019 0.000 0.293 86 G HA3 0.314 4.262 3.960 -0.019 0.000 0.293 86 G C 0.953 175.861 174.900 0.014 0.000 1.347 86 G CA -0.662 44.466 45.100 0.046 0.000 1.039 86 G HN 0.586 nan 8.290 nan 0.000 0.523 87 R N 0.185 120.692 120.500 0.011 0.000 2.154 87 R HA -0.188 4.141 4.340 -0.019 0.000 0.248 87 R C 2.425 178.718 176.300 -0.012 0.000 1.155 87 R CA 1.758 57.860 56.100 0.004 0.000 0.979 87 R CB -0.247 30.056 30.300 0.005 0.000 0.869 87 R HN 0.721 nan 8.270 nan 0.000 0.452 88 N N 1.016 119.700 118.700 -0.027 0.000 2.166 88 N HA -0.195 4.533 4.740 -0.019 0.000 0.186 88 N C 1.701 177.173 175.510 -0.064 0.000 1.019 88 N CA 1.532 54.557 53.050 -0.041 0.000 0.856 88 N CB -0.302 38.158 38.487 -0.045 0.000 0.993 88 N HN 0.306 nan 8.380 nan 0.000 0.426 89 I N 0.634 121.142 120.570 -0.104 0.000 2.400 89 I HA -0.059 4.100 4.170 -0.019 0.000 0.248 89 I C 2.249 178.336 176.117 -0.050 0.000 1.109 89 I CA 0.316 61.527 61.300 -0.147 0.000 1.425 89 I CB -0.030 37.739 38.000 -0.385 0.000 1.094 89 I HN 0.001 nan 8.210 nan 0.000 0.425 90 L N 0.414 121.634 121.223 -0.005 0.000 2.083 90 L HA -0.197 4.132 4.340 -0.019 0.000 0.209 90 L C 2.763 179.650 176.870 0.027 0.000 1.083 90 L CA 1.884 56.747 54.840 0.038 0.000 0.752 90 L CB -1.333 40.756 42.059 0.051 0.000 0.899 90 L HN 0.408 nan 8.230 nan 0.000 0.433 91 T N -2.264 112.296 114.554 0.009 0.000 2.821 91 T HA -0.088 4.250 4.350 -0.019 0.000 0.267 91 T C 2.012 176.716 174.700 0.007 0.000 1.046 91 T CA 0.883 62.988 62.100 0.009 0.000 1.139 91 T CB -0.379 68.491 68.868 0.003 0.000 0.871 91 T HN 0.304 nan 8.240 nan 0.000 0.454 92 A N 1.465 124.283 122.820 -0.003 0.000 1.972 92 A HA 0.205 4.514 4.320 -0.019 0.000 0.219 92 A C 2.323 179.914 177.584 0.011 0.000 1.169 92 A CA 1.138 53.173 52.037 -0.004 0.000 0.635 92 A CB -0.791 18.196 19.000 -0.022 0.000 0.810 92 A HN 0.576 nan 8.150 nan 0.000 0.446 93 L N -1.782 119.455 121.223 0.023 0.000 2.446 93 L HA 0.218 4.547 4.340 -0.019 0.000 0.219 93 L C 1.683 178.577 176.870 0.040 0.000 1.116 93 L CA 0.561 55.426 54.840 0.042 0.000 0.844 93 L CB -0.141 41.960 42.059 0.070 0.000 0.970 93 L HN 0.549 nan 8.230 nan 0.000 0.457 94 G N 0.467 109.287 108.800 0.033 0.000 2.136 94 G HA2 -0.321 3.628 3.960 -0.019 0.000 0.242 94 G HA3 -0.321 3.628 3.960 -0.019 0.000 0.242 94 G C 0.241 175.164 174.900 0.038 0.000 0.989 94 G CA 0.090 45.208 45.100 0.030 0.000 0.682 94 G HN 0.237 nan 8.290 nan 0.000 0.522 95 M N 1.591 121.223 119.600 0.053 0.000 2.243 95 M HA 0.505 4.973 4.480 -0.019 0.000 0.341 95 M C 0.920 177.253 176.300 0.054 0.000 1.130 95 M CA 0.716 56.057 55.300 0.067 0.000 1.162 95 M CB 0.719 33.381 32.600 0.102 0.000 1.497 95 M HN 0.753 nan 8.290 nan 0.000 0.456 96 S N 4.560 120.292 115.700 0.053 0.000 2.667 96 S HA 0.679 5.137 4.470 -0.019 0.000 0.292 96 S C -1.156 173.472 174.600 0.047 0.000 1.126 96 S CA -1.120 57.105 58.200 0.041 0.000 0.881 96 S CB 1.679 64.896 63.200 0.028 0.000 1.132 96 S HN 0.829 nan 8.310 nan 0.000 0.492 97 L N 1.968 123.212 121.223 0.035 0.000 2.316 97 L HA 0.576 4.905 4.340 -0.019 0.000 0.280 97 L C -1.572 175.311 176.870 0.021 0.000 1.006 97 L CA -0.552 54.306 54.840 0.031 0.000 0.836 97 L CB 0.957 43.029 42.059 0.022 0.000 1.221 97 L HN 0.834 nan 8.230 nan 0.000 0.418 98 N N 3.878 122.592 118.700 0.022 0.000 2.319 98 N HA 0.647 5.375 4.740 -0.019 0.000 0.305 98 N C -1.038 174.479 175.510 0.012 0.000 1.103 98 N CA -0.613 52.446 53.050 0.016 0.000 0.815 98 N CB 2.470 40.967 38.487 0.017 0.000 1.288 98 N HN 0.357 nan 8.380 nan 0.000 0.493 99 L N 0.000 121.228 121.223 0.008 0.000 2.949 99 L HA 0.000 4.328 4.340 -0.019 0.000 0.249 99 L CA 0.000 54.843 54.840 0.005 0.000 0.813 99 L CB 0.000 42.059 42.059 0.000 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502