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 1y0u_1_B DATA FIRST_RESID -1 DATA SEQUENCE GHXSLEEWIK ADSLEKADEY HKRYNYAVTN PVRRKILRXL DKGRSEEEIX DATA SEQUENCE QTLSLSKKQL DYHLKVLEAG FCIERVGERW VVTDAGKI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.947 174.900 0.078 0.000 0.946 -1 G CA 0.000 45.136 45.100 0.060 0.000 0.502 3 L N 3.389 124.605 121.223 -0.011 0.000 2.012 3 L HA 0.002 4.342 4.340 0.000 0.000 0.210 3 L C 2.128 179.013 176.870 0.026 0.000 1.073 3 L CA 2.134 56.979 54.840 0.008 0.000 0.748 3 L CB -0.369 41.592 42.059 -0.163 0.000 0.891 3 L HN 0.181 nan 8.230 nan 0.000 0.431 4 E N -0.236 119.910 120.200 -0.089 0.000 2.077 4 E HA -0.288 4.062 4.350 0.000 0.000 0.193 4 E C 2.076 178.661 176.600 -0.025 0.000 0.989 4 E CA 1.448 57.809 56.400 -0.064 0.000 0.800 4 E CB -0.248 29.430 29.700 -0.037 0.000 0.746 4 E HN 0.706 nan 8.360 nan 0.000 0.452 5 E N -0.163 120.047 120.200 0.017 0.000 2.085 5 E HA -0.205 4.145 4.350 0.000 0.000 0.194 5 E C 1.939 178.566 176.600 0.044 0.000 0.994 5 E CA 1.300 57.716 56.400 0.027 0.000 0.801 5 E CB -0.252 29.477 29.700 0.049 0.000 0.743 5 E HN 0.294 nan 8.360 nan 0.000 0.453 6 W N 1.209 122.482 121.300 -0.045 0.000 2.381 6 W HA -0.094 4.566 4.660 0.001 0.000 0.301 6 W C 1.751 178.245 176.519 -0.041 0.000 1.205 6 W CA 1.354 58.675 57.345 -0.039 0.000 1.285 6 W CB -0.315 29.121 29.460 -0.040 0.000 1.133 6 W HN 0.043 nan 8.180 nan 0.000 0.521 7 I N 1.021 121.347 120.570 -0.407 0.000 2.208 7 I HA -0.325 3.845 4.170 0.000 0.000 0.245 7 I C 2.408 178.227 176.117 -0.497 0.000 1.097 7 I CA 1.781 62.683 61.300 -0.664 0.000 1.363 7 I CB -0.703 37.116 38.000 -0.302 0.000 1.051 7 I HN -0.087 nan 8.210 nan 0.000 0.413 8 K N 1.552 121.780 120.400 -0.286 0.000 2.057 8 K HA -0.101 4.219 4.320 0.000 0.000 0.207 8 K C 2.037 178.506 176.600 -0.218 0.000 1.049 8 K CA 1.704 57.868 56.287 -0.205 0.000 0.931 8 K CB -0.419 32.012 32.500 -0.116 0.000 0.714 8 K HN 0.277 nan 8.250 nan 0.000 0.440 9 A N 0.490 123.173 122.820 -0.228 0.000 1.902 9 A HA -0.185 4.135 4.320 0.000 0.000 0.217 9 A C 2.031 179.471 177.584 -0.241 0.000 1.181 9 A CA 2.118 54.053 52.037 -0.171 0.000 0.623 9 A CB -0.963 17.997 19.000 -0.068 0.000 0.818 9 A HN 0.546 nan 8.150 nan 0.000 0.443 10 D N -0.090 120.012 120.400 -0.496 0.000 2.123 10 D HA -0.175 4.465 4.640 0.000 0.000 0.196 10 D C 2.305 178.427 176.300 -0.298 0.000 0.992 10 D CA 2.105 55.833 54.000 -0.453 0.000 0.833 10 D CB -0.027 40.247 40.800 -0.875 0.000 0.954 10 D HN 0.497 nan 8.370 nan 0.000 0.455 11 S N -0.435 115.076 115.700 -0.314 0.000 2.368 11 S HA -0.159 4.311 4.470 0.000 0.000 0.225 11 S C 2.216 176.712 174.600 -0.173 0.000 1.030 11 S CA 0.823 58.881 58.200 -0.236 0.000 0.999 11 S CB -0.760 62.309 63.200 -0.218 0.000 0.844 11 S HN 0.363 nan 8.310 nan 0.000 0.459 12 L N 1.219 122.359 121.223 -0.138 0.000 2.093 12 L HA -0.015 4.325 4.340 0.000 0.000 0.208 12 L C 3.018 179.860 176.870 -0.047 0.000 1.085 12 L CA 1.767 56.560 54.840 -0.078 0.000 0.755 12 L CB -0.526 41.496 42.059 -0.061 0.000 0.904 12 L HN 0.476 nan 8.230 nan 0.000 0.435 13 E N 0.362 120.528 120.200 -0.058 0.000 2.051 13 E HA -0.267 4.083 4.350 0.000 0.000 0.192 13 E C 2.067 178.664 176.600 -0.004 0.000 0.991 13 E CA 1.305 57.695 56.400 -0.015 0.000 0.799 13 E CB 0.204 29.899 29.700 -0.008 0.000 0.748 13 E HN 0.125 nan 8.360 nan 0.000 0.449 14 K N 0.361 120.725 120.400 -0.060 0.000 2.147 14 K HA -0.032 4.288 4.320 0.000 0.000 0.205 14 K C 1.729 178.249 176.600 -0.133 0.000 1.049 14 K CA 1.152 57.389 56.287 -0.084 0.000 0.936 14 K CB -0.444 31.946 32.500 -0.184 0.000 0.722 14 K HN 0.251 nan 8.250 nan 0.000 0.446 15 A N 1.224 123.959 122.820 -0.143 0.000 1.877 15 A HA -0.184 4.136 4.320 0.000 0.000 0.216 15 A C 1.666 179.333 177.584 0.139 0.000 1.186 15 A CA 1.947 53.924 52.037 -0.100 0.000 0.620 15 A CB -0.553 18.421 19.000 -0.042 0.000 0.822 15 A HN 0.217 nan 8.150 nan 0.000 0.443 16 D N -0.665 119.830 120.400 0.159 0.000 2.144 16 D HA -0.139 4.501 4.640 0.000 0.000 0.199 16 D C 1.912 178.351 176.300 0.231 0.000 0.984 16 D CA 1.610 55.738 54.000 0.214 0.000 0.834 16 D CB -0.219 40.649 40.800 0.114 0.000 0.955 16 D HN 0.530 nan 8.370 nan 0.000 0.465 17 E N -0.223 120.099 120.200 0.203 0.000 2.072 17 E HA -0.170 4.180 4.350 0.000 0.000 0.191 17 E C 1.841 178.658 176.600 0.361 0.000 0.985 17 E CA 0.931 57.477 56.400 0.245 0.000 0.801 17 E CB -0.360 29.477 29.700 0.228 0.000 0.750 17 E HN 0.284 nan 8.360 nan 0.000 0.452 18 Y N 0.518 120.887 120.300 0.115 0.000 2.128 18 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 18 Y C 2.547 178.537 175.900 0.150 0.000 1.154 18 Y CA 1.734 59.922 58.100 0.145 0.000 1.149 18 Y CB -0.743 37.594 38.460 -0.204 0.000 0.976 18 Y HN 0.320 nan 8.280 nan 0.000 0.505 19 H N 0.232 119.487 119.070 0.309 0.000 2.352 19 H HA -0.147 4.409 4.556 0.000 0.000 0.299 19 H C 2.156 177.639 175.328 0.257 0.000 1.097 19 H CA 1.923 58.119 56.048 0.247 0.000 1.311 19 H CB -0.084 29.768 29.762 0.151 0.000 1.377 19 H HN 0.261 nan 8.280 nan 0.000 0.504 20 K N 1.870 122.464 120.400 0.323 0.000 2.032 20 K HA -0.149 4.171 4.320 0.000 0.000 0.209 20 K C 2.171 178.905 176.600 0.224 0.000 1.048 20 K CA 1.464 57.887 56.287 0.227 0.000 0.927 20 K CB -0.488 32.106 32.500 0.156 0.000 0.712 20 K HN 0.142 nan 8.250 nan 0.000 0.441 21 R N -1.193 119.442 120.500 0.225 0.000 2.073 21 R HA -0.065 4.275 4.340 0.000 0.000 0.229 21 R C 2.440 178.844 176.300 0.173 0.000 1.120 21 R CA 1.462 57.652 56.100 0.151 0.000 0.967 21 R CB -0.631 29.688 30.300 0.031 0.000 0.862 21 R HN 0.354 nan 8.270 nan 0.000 0.436 22 Y N 2.164 122.556 120.300 0.153 0.000 2.145 22 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 22 Y C 1.812 177.781 175.900 0.116 0.000 1.145 22 Y CA 1.600 59.783 58.100 0.139 0.000 1.148 22 Y CB -0.185 38.390 38.460 0.191 0.000 0.981 22 Y HN 0.010 nan 8.280 nan 0.000 0.507 23 N N -0.600 118.249 118.700 0.248 0.000 2.166 23 N HA -0.234 4.506 4.740 0.000 0.000 0.186 23 N C 1.684 177.229 175.510 0.059 0.000 1.019 23 N CA 1.608 54.743 53.050 0.142 0.000 0.856 23 N CB -0.998 37.624 38.487 0.225 0.000 0.993 23 N HN 0.512 nan 8.380 nan 0.000 0.426 24 Y N 1.517 121.805 120.300 -0.020 0.000 2.181 24 Y HA -0.055 4.495 4.550 0.000 0.000 0.288 24 Y C 2.249 178.094 175.900 -0.093 0.000 1.146 24 Y CA 1.313 59.390 58.100 -0.038 0.000 1.164 24 Y CB -0.657 37.793 38.460 -0.017 0.000 0.982 24 Y HN 0.069 nan 8.280 nan 0.000 0.515 25 A N -0.218 122.456 122.820 -0.245 0.000 1.902 25 A HA -0.166 4.154 4.320 0.000 0.000 0.217 25 A C 2.203 179.550 177.584 -0.395 0.000 1.181 25 A CA 2.617 54.433 52.037 -0.369 0.000 0.623 25 A CB -1.496 17.322 19.000 -0.303 0.000 0.818 25 A HN 0.569 nan 8.150 nan 0.000 0.443 26 V N -2.531 117.127 119.914 -0.427 0.000 3.541 26 V HA 0.064 4.184 4.120 0.000 0.000 0.267 26 V C 1.307 177.262 176.094 -0.232 0.000 1.213 26 V CA 1.427 63.508 62.300 -0.365 0.000 1.149 26 V CB -1.105 30.429 31.823 -0.482 0.000 0.822 26 V HN 0.585 nan 8.190 nan 0.000 0.462 27 T N -0.183 114.248 114.554 -0.206 0.000 3.256 27 T HA 0.331 4.681 4.350 0.000 0.000 0.237 27 T C 0.165 174.782 174.700 -0.138 0.000 0.908 27 T CA -0.211 61.816 62.100 -0.122 0.000 0.966 27 T CB -0.953 67.888 68.868 -0.044 0.000 1.134 27 T HN 0.520 nan 8.240 nan 0.000 0.573 28 N N 1.561 120.157 118.700 -0.173 0.000 2.478 28 N HA 0.257 4.997 4.740 0.000 0.000 0.291 28 N C -2.574 172.841 175.510 -0.159 0.000 1.090 28 N CA -1.918 51.037 53.050 -0.159 0.000 0.911 28 N CB 2.932 41.294 38.487 -0.207 0.000 1.546 28 N HN -0.075 nan 8.380 nan 0.000 0.500 29 P HA -0.045 nan 4.420 nan 0.000 0.221 29 P C 1.376 178.589 177.300 -0.145 0.000 1.150 29 P CA 0.576 63.609 63.100 -0.111 0.000 0.800 29 P CB 0.733 32.389 31.700 -0.074 0.000 0.787 30 V N 0.988 120.789 119.914 -0.189 0.000 2.358 30 V HA -0.178 3.942 4.120 0.000 0.000 0.246 30 V C 2.825 178.707 176.094 -0.353 0.000 1.047 30 V CA 1.705 63.849 62.300 -0.260 0.000 1.035 30 V CB -1.086 30.551 31.823 -0.310 0.000 0.658 30 V HN 0.062 nan 8.190 nan 0.000 0.452 31 R N -0.210 120.036 120.500 -0.423 0.000 2.096 31 R HA -0.117 4.223 4.340 0.000 0.000 0.235 31 R C 2.553 178.717 176.300 -0.228 0.000 1.127 31 R CA 1.344 57.230 56.100 -0.357 0.000 0.968 31 R CB -0.333 29.771 30.300 -0.327 0.000 0.861 31 R HN 0.499 nan 8.270 nan 0.000 0.440 32 R N 0.758 121.146 120.500 -0.187 0.000 2.081 32 R HA -0.132 4.208 4.340 0.000 0.000 0.235 32 R C 2.176 178.412 176.300 -0.106 0.000 1.131 32 R CA 1.452 57.474 56.100 -0.131 0.000 0.960 32 R CB -0.152 30.085 30.300 -0.105 0.000 0.856 32 R HN 0.180 nan 8.270 nan 0.000 0.436 33 K N 0.545 120.877 120.400 -0.114 0.000 2.057 33 K HA -0.095 4.225 4.320 0.000 0.000 0.207 33 K C 2.088 178.636 176.600 -0.086 0.000 1.049 33 K CA 1.293 57.528 56.287 -0.088 0.000 0.931 33 K CB -0.169 32.279 32.500 -0.087 0.000 0.714 33 K HN 0.116 nan 8.250 nan 0.000 0.440 34 I N 1.149 121.647 120.570 -0.120 0.000 2.163 34 I HA -0.336 3.834 4.170 0.000 0.000 0.243 34 I C 2.179 178.250 176.117 -0.077 0.000 1.085 34 I CA 1.356 62.593 61.300 -0.104 0.000 1.347 34 I CB -0.344 37.567 38.000 -0.148 0.000 1.044 34 I HN 0.130 nan 8.210 nan 0.000 0.408 35 L N 0.048 121.218 121.223 -0.089 0.000 2.012 35 L HA -0.182 4.158 4.340 0.000 0.000 0.210 35 L C 1.825 178.677 176.870 -0.030 0.000 1.073 35 L CA 1.157 55.962 54.840 -0.057 0.000 0.748 35 L CB -0.554 41.467 42.059 -0.063 0.000 0.891 35 L HN 0.202 nan 8.230 nan 0.000 0.431 39 D N 1.480 121.894 120.400 0.024 0.000 2.218 39 D HA -0.133 4.507 4.640 0.000 0.000 0.204 39 D C 1.577 177.890 176.300 0.021 0.000 0.976 39 D CA 1.392 55.407 54.000 0.025 0.000 0.853 39 D CB 0.284 41.095 40.800 0.018 0.000 0.939 39 D HN 0.201 nan 8.370 nan 0.000 0.481 40 K N -1.270 119.139 120.400 0.016 0.000 2.404 40 K HA 0.245 4.565 4.320 0.000 0.000 0.194 40 K C 0.979 177.588 176.600 0.016 0.000 1.023 40 K CA 0.477 56.772 56.287 0.013 0.000 1.094 40 K CB 0.676 33.181 32.500 0.008 0.000 0.841 40 K HN 0.147 nan 8.250 nan 0.000 0.523 41 G N 2.116 110.929 108.800 0.022 0.000 2.136 41 G HA2 -0.227 3.733 3.960 0.000 0.000 0.242 41 G HA3 -0.227 3.733 3.960 0.000 0.000 0.242 41 G C -0.238 174.677 174.900 0.024 0.000 0.989 41 G CA -0.319 44.796 45.100 0.024 0.000 0.682 41 G HN 0.078 nan 8.290 nan 0.000 0.522 42 R N 0.956 121.470 120.500 0.023 0.000 2.594 42 R HA 0.454 4.794 4.340 0.000 0.000 0.272 42 R C 1.185 177.504 176.300 0.033 0.000 1.074 42 R CA 0.463 56.576 56.100 0.022 0.000 1.105 42 R CB 0.699 31.008 30.300 0.016 0.000 1.008 42 R HN 0.763 nan 8.270 nan 0.000 0.472 43 S N 0.440 116.159 115.700 0.031 0.000 2.603 43 S HA 0.072 4.542 4.470 0.000 0.000 0.268 43 S C 0.956 175.584 174.600 0.046 0.000 1.317 43 S CA -0.611 57.612 58.200 0.039 0.000 1.012 43 S CB 1.073 64.291 63.200 0.030 0.000 0.926 43 S HN 0.547 nan 8.310 nan 0.000 0.539 44 E N 0.627 120.865 120.200 0.063 0.000 2.118 44 E HA -0.232 4.118 4.350 0.000 0.000 0.195 44 E C 1.921 178.549 176.600 0.046 0.000 0.992 44 E CA 1.502 57.942 56.400 0.067 0.000 0.804 44 E CB -0.144 29.616 29.700 0.099 0.000 0.741 44 E HN 0.918 nan 8.360 nan 0.000 0.458 45 E N 1.241 121.464 120.200 0.039 0.000 2.077 45 E HA -0.243 4.107 4.350 0.000 0.000 0.193 45 E C 1.780 178.394 176.600 0.023 0.000 0.989 45 E CA 1.236 57.654 56.400 0.029 0.000 0.800 45 E CB 0.085 29.800 29.700 0.024 0.000 0.746 45 E HN 0.261 nan 8.360 nan 0.000 0.452 46 E N 0.351 120.564 120.200 0.021 0.000 2.110 46 E HA -0.101 4.249 4.350 0.000 0.000 0.193 46 E C 0.953 177.561 176.600 0.012 0.000 0.988 46 E CA 0.531 56.940 56.400 0.015 0.000 0.804 46 E CB -0.036 29.672 29.700 0.014 0.000 0.745 46 E HN 0.331 nan 8.360 nan 0.000 0.458 50 T N 1.659 116.214 114.554 0.002 0.000 2.821 50 T HA 0.082 4.433 4.350 0.000 0.000 0.267 50 T C 1.252 175.949 174.700 -0.006 0.000 1.046 50 T CA 1.502 63.601 62.100 -0.003 0.000 1.139 50 T CB -0.062 68.803 68.868 -0.005 0.000 0.871 50 T HN 0.290 nan 8.240 nan 0.000 0.454 51 L N 0.766 121.985 121.223 -0.006 0.000 2.607 51 L HA 0.274 4.614 4.340 0.000 0.000 0.228 51 L C 0.554 177.425 176.870 0.001 0.000 1.123 51 L CA -0.191 54.644 54.840 -0.010 0.000 0.890 51 L CB -0.256 41.790 42.059 -0.021 0.000 1.103 51 L HN 0.075 nan 8.230 nan 0.000 0.468 52 S N 1.354 117.057 115.700 0.005 0.000 3.628 52 S HA -0.138 4.332 4.470 0.000 0.000 0.373 52 S C -0.060 174.550 174.600 0.017 0.000 0.968 52 S CA 0.474 58.680 58.200 0.009 0.000 1.215 52 S CB -1.440 61.763 63.200 0.005 0.000 0.912 52 S HN 0.292 nan 8.310 nan 0.000 0.495 53 L N 1.411 122.648 121.223 0.024 0.000 2.346 53 L HA 0.579 4.919 4.340 0.000 0.000 0.274 53 L C 0.873 177.761 176.870 0.029 0.000 1.007 53 L CA -0.688 54.173 54.840 0.036 0.000 0.818 53 L CB 1.896 43.991 42.059 0.060 0.000 1.284 53 L HN 0.418 nan 8.230 nan 0.000 0.424 54 S N 1.087 116.802 115.700 0.025 0.000 2.600 54 S HA 0.102 4.572 4.470 0.000 0.000 0.265 54 S C 0.912 175.531 174.600 0.031 0.000 1.325 54 S CA -0.404 57.808 58.200 0.021 0.000 1.002 54 S CB 1.197 64.403 63.200 0.011 0.000 0.921 54 S HN 0.757 nan 8.310 nan 0.000 0.554 55 K N 1.014 121.432 120.400 0.031 0.000 2.097 55 K HA -0.147 4.173 4.320 0.000 0.000 0.206 55 K C 2.193 178.819 176.600 0.043 0.000 1.049 55 K CA 1.511 57.822 56.287 0.041 0.000 0.933 55 K CB -0.270 32.254 32.500 0.040 0.000 0.717 55 K HN 0.729 nan 8.250 nan 0.000 0.442 56 K N 0.604 121.023 120.400 0.032 0.000 2.032 56 K HA -0.224 4.096 4.320 0.000 0.000 0.209 56 K C 2.067 178.687 176.600 0.032 0.000 1.048 56 K CA 1.880 58.186 56.287 0.032 0.000 0.927 56 K CB 0.003 32.510 32.500 0.011 0.000 0.712 56 K HN 0.279 nan 8.250 nan 0.000 0.441 57 Q N 0.284 120.090 119.800 0.010 0.000 2.079 57 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 57 Q C 2.157 178.177 176.000 0.033 0.000 0.974 57 Q CA 1.193 56.987 55.803 -0.015 0.000 0.840 57 Q CB -0.128 28.608 28.738 -0.003 0.000 0.898 57 Q HN 0.238 nan 8.270 nan 0.000 0.430 58 L N 1.381 122.650 121.223 0.076 0.000 2.046 58 L HA -0.173 4.167 4.340 0.000 0.000 0.208 58 L C 1.383 178.284 176.870 0.051 0.000 1.077 58 L CA 1.942 56.840 54.840 0.097 0.000 0.747 58 L CB -0.513 41.586 42.059 0.068 0.000 0.896 58 L HN 0.076 nan 8.230 nan 0.000 0.432 59 D N -1.552 118.875 120.400 0.044 0.000 2.149 59 D HA -0.256 4.384 4.640 0.000 0.000 0.198 59 D C 2.011 178.295 176.300 -0.027 0.000 0.990 59 D CA 1.495 55.509 54.000 0.022 0.000 0.839 59 D CB -0.259 40.577 40.800 0.060 0.000 0.948 59 D HN 0.478 nan 8.370 nan 0.000 0.460 60 Y N 0.864 121.098 120.300 -0.111 0.000 2.163 60 Y HA -0.227 4.323 4.550 0.000 0.000 0.288 60 Y C 2.497 178.286 175.900 -0.185 0.000 1.136 60 Y CA 1.625 59.629 58.100 -0.160 0.000 1.147 60 Y CB -0.114 38.219 38.460 -0.212 0.000 0.987 60 Y HN 0.125 nan 8.280 nan 0.000 0.509 61 H N -0.146 118.934 119.070 0.017 0.000 2.352 61 H HA -0.179 4.378 4.556 0.000 0.000 0.299 61 H C 2.360 177.527 175.328 -0.268 0.000 1.097 61 H CA 2.010 57.993 56.048 -0.108 0.000 1.311 61 H CB -0.582 29.127 29.762 -0.088 0.000 1.377 61 H HN 0.379 nan 8.280 nan 0.000 0.504 62 L N 0.599 121.699 121.223 -0.205 0.000 2.083 62 L HA -0.167 4.173 4.340 0.000 0.000 0.209 62 L C 2.706 179.230 176.870 -0.577 0.000 1.083 62 L CA 1.206 55.743 54.840 -0.505 0.000 0.752 62 L CB -0.336 41.326 42.059 -0.662 0.000 0.899 62 L HN 0.179 nan 8.230 nan 0.000 0.433 63 K N 0.380 120.521 120.400 -0.431 0.000 2.032 63 K HA -0.190 4.130 4.320 0.000 0.000 0.209 63 K C 1.996 178.362 176.600 -0.390 0.000 1.048 63 K CA 1.809 57.853 56.287 -0.404 0.000 0.927 63 K CB -0.080 32.144 32.500 -0.461 0.000 0.712 63 K HN 0.095 nan 8.250 nan 0.000 0.441 64 V N 1.768 121.453 119.914 -0.382 0.000 2.343 64 V HA -0.243 3.877 4.120 0.000 0.000 0.247 64 V C 2.373 178.307 176.094 -0.265 0.000 1.051 64 V CA 1.608 63.752 62.300 -0.260 0.000 1.036 64 V CB -0.353 31.369 31.823 -0.167 0.000 0.654 64 V HN 0.324 nan 8.190 nan 0.000 0.451 65 L N -0.183 120.861 121.223 -0.298 0.000 2.083 65 L HA -0.194 4.146 4.340 0.000 0.000 0.209 65 L C 2.601 179.288 176.870 -0.304 0.000 1.083 65 L CA 1.929 56.595 54.840 -0.291 0.000 0.752 65 L CB -0.533 41.347 42.059 -0.299 0.000 0.899 65 L HN 0.435 nan 8.230 nan 0.000 0.433 66 E N 0.510 120.480 120.200 -0.383 0.000 2.072 66 E HA -0.238 4.112 4.350 0.000 0.000 0.191 66 E C 2.209 178.586 176.600 -0.372 0.000 0.985 66 E CA 1.154 57.369 56.400 -0.308 0.000 0.801 66 E CB -0.005 29.520 29.700 -0.291 0.000 0.750 66 E HN 0.445 nan 8.360 nan 0.000 0.452 67 A N 0.439 123.026 122.820 -0.389 0.000 2.019 67 A HA -0.050 4.270 4.320 0.000 0.000 0.219 67 A C 2.105 179.213 177.584 -0.793 0.000 1.164 67 A CA 1.438 53.183 52.037 -0.487 0.000 0.644 67 A CB -0.487 18.331 19.000 -0.303 0.000 0.805 67 A HN 0.376 nan 8.150 nan 0.000 0.449 68 G N -2.853 105.604 108.800 -0.571 0.000 3.434 68 G HA2 0.372 4.332 3.960 0.000 0.000 0.258 68 G HA3 0.372 4.332 3.960 0.000 0.000 0.258 68 G C 0.289 175.088 174.900 -0.168 0.000 1.128 68 G CA 0.074 44.938 45.100 -0.394 0.000 0.792 68 G HN 0.404 nan 8.290 nan 0.000 0.539 69 F N -2.039 117.901 119.950 -0.016 0.000 2.953 69 F HA -0.255 4.272 4.527 -0.000 0.000 0.292 69 F C 1.796 177.647 175.800 0.085 0.000 0.747 69 F CA -0.092 57.919 58.000 0.018 0.000 1.222 69 F CB -2.146 36.844 39.000 -0.017 0.000 1.457 69 F HN 0.273 nan 8.300 nan 0.000 0.383 70 C N 0.069 119.444 119.300 0.125 0.000 2.590 70 C HA 0.445 4.905 4.460 0.000 0.000 0.272 70 C C 1.282 176.309 174.990 0.061 0.000 1.338 70 C CA 0.673 59.754 59.018 0.105 0.000 1.746 70 C CB -0.929 26.801 27.740 -0.016 0.000 2.020 70 C HN 0.447 nan 8.230 nan 0.000 0.531 71 I N -1.628 118.961 120.570 0.033 0.000 2.865 71 I HA 0.693 4.863 4.170 0.000 0.000 0.302 71 I C -1.381 174.861 176.117 0.208 0.000 1.140 71 I CA -0.484 60.877 61.300 0.101 0.000 1.021 71 I CB 1.993 40.010 38.000 0.028 0.000 1.233 71 I HN -0.040 nan 8.210 nan 0.000 0.427 72 E N 2.302 122.683 120.200 0.301 0.000 2.340 72 E HA 0.468 4.818 4.350 0.000 0.000 0.273 72 E C -1.378 175.385 176.600 0.270 0.000 0.891 72 E CA -1.150 55.431 56.400 0.303 0.000 0.757 72 E CB 2.902 32.705 29.700 0.171 0.000 1.231 72 E HN 0.474 nan 8.360 nan 0.000 0.439 73 R N 1.291 121.834 120.500 0.071 0.000 2.347 73 R HA 0.270 4.610 4.340 0.000 0.000 0.304 73 R C -1.314 174.885 176.300 -0.168 0.000 1.072 73 R CA -0.047 55.858 56.100 -0.325 0.000 0.980 73 R CB 0.571 30.495 30.300 -0.626 0.000 0.986 73 R HN 0.224 nan 8.270 nan 0.000 0.448 74 V N 6.191 126.006 119.914 -0.164 0.000 2.380 74 V HA 0.497 4.617 4.120 0.000 0.000 0.286 74 V C 1.059 177.075 176.094 -0.129 0.000 1.015 74 V CA 0.132 62.370 62.300 -0.103 0.000 0.834 74 V CB 0.618 32.415 31.823 -0.044 0.000 1.009 74 V HN 1.071 nan 8.190 nan 0.000 0.428 75 G N 4.808 113.532 108.800 -0.127 0.000 2.629 75 G HA2 -0.316 3.644 3.960 0.000 0.000 0.313 75 G HA3 -0.316 3.644 3.960 0.000 0.000 0.313 75 G C 0.935 175.726 174.900 -0.181 0.000 1.217 75 G CA 0.706 45.732 45.100 -0.124 0.000 0.994 75 G HN 0.900 nan 8.290 nan 0.000 0.549 76 E N 1.557 121.665 120.200 -0.153 0.000 2.478 76 E HA 0.063 4.413 4.350 0.000 0.000 0.194 76 E C 1.290 177.751 176.600 -0.231 0.000 1.045 76 E CA 0.631 56.927 56.400 -0.174 0.000 0.868 76 E CB 0.186 29.826 29.700 -0.100 0.000 0.885 76 E HN 0.667 nan 8.360 nan 0.000 0.505 77 R N 0.050 120.416 120.500 -0.225 0.000 2.460 77 R HA 0.316 4.656 4.340 0.000 0.000 0.303 77 R C -1.355 174.815 176.300 -0.216 0.000 0.968 77 R CA -0.615 55.391 56.100 -0.158 0.000 0.889 77 R CB 0.806 31.072 30.300 -0.057 0.000 1.123 77 R HN -0.037 nan 8.270 nan 0.000 0.455 78 W N 4.195 125.494 121.300 -0.003 0.000 2.335 78 W HA 0.329 4.989 4.660 -0.000 0.000 0.306 78 W C -0.522 175.997 176.519 -0.000 0.000 1.216 78 W CA -0.624 56.719 57.345 -0.004 0.000 1.237 78 W CB 1.331 30.786 29.460 -0.009 0.000 1.243 78 W HN 0.123 nan 8.180 nan 0.000 0.493 79 V N 5.129 125.197 119.914 0.257 0.000 2.435 79 V HA 0.261 4.381 4.120 0.000 0.000 0.290 79 V C 0.031 176.213 176.094 0.147 0.000 1.030 79 V CA -1.159 61.231 62.300 0.151 0.000 0.881 79 V CB 1.373 33.253 31.823 0.095 0.000 0.983 79 V HN 0.200 nan 8.190 nan 0.000 0.445 80 V N 4.663 124.638 119.914 0.103 0.000 2.508 80 V HA 0.233 4.353 4.120 0.000 0.000 0.281 80 V C 0.970 177.113 176.094 0.083 0.000 1.041 80 V CA -0.062 62.287 62.300 0.082 0.000 1.016 80 V CB 1.232 33.089 31.823 0.055 0.000 0.984 80 V HN 1.096 nan 8.190 nan 0.000 0.478 81 T N 0.632 115.244 114.554 0.096 0.000 2.816 81 T HA 0.146 4.496 4.350 0.000 0.000 0.282 81 T C 0.870 175.620 174.700 0.083 0.000 0.993 81 T CA -0.537 61.620 62.100 0.094 0.000 0.994 81 T CB 0.811 69.751 68.868 0.120 0.000 1.025 81 T HN 0.561 nan 8.240 nan 0.000 0.529 82 D N 0.592 121.032 120.400 0.066 0.000 2.178 82 D HA -0.041 4.599 4.640 0.000 0.000 0.201 82 D C 2.283 178.626 176.300 0.071 0.000 0.980 82 D CA 1.501 55.534 54.000 0.054 0.000 0.842 82 D CB -0.657 40.163 40.800 0.032 0.000 0.948 82 D HN 0.741 nan 8.370 nan 0.000 0.472 83 A N 0.337 123.210 122.820 0.089 0.000 1.972 83 A HA -0.012 4.308 4.320 0.000 0.000 0.219 83 A C 2.235 179.996 177.584 0.295 0.000 1.169 83 A CA 1.777 53.896 52.037 0.138 0.000 0.635 83 A CB -0.667 18.398 19.000 0.109 0.000 0.810 83 A HN 0.291 nan 8.150 nan 0.000 0.446 84 G N -0.818 108.105 108.800 0.205 0.000 2.985 84 G HA2 0.137 4.097 3.960 0.000 0.000 0.209 84 G HA3 0.137 4.097 3.960 0.000 0.000 0.209 84 G C 0.509 175.458 174.900 0.083 0.000 1.165 84 G CA -0.212 44.971 45.100 0.139 0.000 0.776 84 G HN 0.479 nan 8.290 nan 0.000 0.541 85 K N 1.054 121.506 120.400 0.087 0.000 2.250 85 K HA 0.471 4.791 4.320 0.000 0.000 0.280 85 K C -0.443 176.193 176.600 0.061 0.000 1.098 85 K CA -0.126 56.195 56.287 0.057 0.000 0.916 85 K CB 1.203 33.731 32.500 0.048 0.000 1.209 85 K HN 0.151 nan 8.250 nan 0.000 0.461 86 I N 0.000 120.597 120.570 0.045 0.000 2.984 86 I HA 0.000 4.170 4.170 0.000 0.000 0.288 86 I CA 0.000 61.326 61.300 0.043 0.000 1.566 86 I CB 0.000 38.018 38.000 0.030 0.000 1.214 86 I HN 0.000 nan 8.210 nan 0.000 0.494