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 1i4k_1_V DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP A 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 3 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.297 177.300 -0.004 0.000 0.000 3 P CA 0.000 63.098 63.100 -0.003 0.000 0.000 3 P CB 0.000 31.699 31.700 -0.002 0.000 0.000 4 R N 0.638 121.133 120.500 -0.007 0.000 2.574 4 R HA 0.393 4.733 4.340 0.000 0.000 0.288 4 R C -2.290 173.996 176.300 -0.024 0.000 1.004 4 R CA -1.501 54.592 56.100 -0.011 0.000 0.895 4 R CB 2.167 32.464 30.300 -0.006 0.000 1.191 4 R HN -0.185 nan 8.270 nan 0.000 0.444 5 P HA -0.102 nan 4.420 nan 0.000 0.215 5 P C 1.209 178.460 177.300 -0.081 0.000 1.157 5 P CA 0.954 64.028 63.100 -0.043 0.000 0.863 5 P CB 0.312 31.993 31.700 -0.032 0.000 0.787 6 L N -0.260 120.907 121.223 -0.094 0.000 2.043 6 L HA -0.223 4.117 4.340 0.000 0.000 0.212 6 L C 1.736 178.473 176.870 -0.223 0.000 1.075 6 L CA 1.532 56.260 54.840 -0.187 0.000 0.752 6 L CB -0.910 41.086 42.059 -0.105 0.000 0.891 6 L HN 0.024 nan 8.230 nan 0.000 0.432 7 D N -0.655 119.697 120.400 -0.081 0.000 2.354 7 D HA -0.133 4.507 4.640 0.000 0.000 0.216 7 D C 2.106 178.379 176.300 -0.044 0.000 0.970 7 D CA 0.921 54.907 54.000 -0.023 0.000 0.905 7 D CB 0.058 40.864 40.800 0.010 0.000 0.903 7 D HN 0.244 nan 8.370 nan 0.000 0.508 8 V N 0.778 120.642 119.914 -0.084 0.000 2.591 8 V HA -0.155 3.965 4.120 0.000 0.000 0.249 8 V C 2.611 178.655 176.094 -0.084 0.000 1.053 8 V CA 0.711 62.973 62.300 -0.064 0.000 1.068 8 V CB -0.320 31.468 31.823 -0.058 0.000 0.689 8 V HN 0.201 nan 8.190 nan 0.000 0.462 9 L N 0.612 121.713 121.223 -0.204 0.000 2.083 9 L HA -0.196 4.144 4.340 0.000 0.000 0.209 9 L C 2.621 179.482 176.870 -0.015 0.000 1.083 9 L CA 1.725 56.426 54.840 -0.230 0.000 0.752 9 L CB -0.861 40.794 42.059 -0.674 0.000 0.899 9 L HN 0.445 nan 8.230 nan 0.000 0.433 10 N N 1.325 120.069 118.700 0.073 0.000 2.094 10 N HA -0.237 4.503 4.740 0.000 0.000 0.191 10 N C 1.854 177.437 175.510 0.123 0.000 1.023 10 N CA 1.622 54.822 53.050 0.250 0.000 0.857 10 N CB -0.009 38.610 38.487 0.220 0.000 1.013 10 N HN 0.310 nan 8.380 nan 0.000 0.426 11 R N -0.431 120.106 120.500 0.062 0.000 2.293 11 R HA 0.087 4.427 4.340 0.000 0.000 0.219 11 R C 1.154 177.479 176.300 0.042 0.000 1.091 11 R CA 0.724 56.849 56.100 0.042 0.000 1.004 11 R CB 0.107 30.420 30.300 0.021 0.000 0.865 11 R HN 0.079 nan 8.270 nan 0.000 0.469 12 S N 0.022 115.754 115.700 0.053 0.000 2.663 12 S HA 0.243 4.713 4.470 0.000 0.000 0.243 12 S C 0.028 174.669 174.600 0.069 0.000 1.009 12 S CA -0.443 57.788 58.200 0.051 0.000 0.988 12 S CB 0.415 63.640 63.200 0.041 0.000 0.896 12 S HN 0.104 nan 8.310 nan 0.000 0.502 13 L N 2.214 123.489 121.223 0.087 0.000 2.410 13 L HA 0.235 4.575 4.340 0.000 0.000 0.273 13 L C 0.757 177.657 176.870 0.051 0.000 1.152 13 L CA 0.185 55.075 54.840 0.083 0.000 0.855 13 L CB 0.294 42.405 42.059 0.086 0.000 1.129 13 L HN 0.260 nan 8.230 nan 0.000 0.463 14 K N 0.120 120.546 120.400 0.043 0.000 3.512 14 K HA -0.149 4.171 4.320 0.000 0.000 0.309 14 K C -0.242 176.377 176.600 0.032 0.000 1.350 14 K CA 0.600 56.906 56.287 0.031 0.000 0.960 14 K CB -1.349 31.165 32.500 0.023 0.000 1.290 14 K HN 0.619 nan 8.250 nan 0.000 0.454 15 S N 0.510 116.233 115.700 0.038 0.000 2.600 15 S HA 0.528 4.998 4.470 0.000 0.000 0.300 15 S C -2.603 172.021 174.600 0.041 0.000 1.087 15 S CA -1.274 56.947 58.200 0.036 0.000 0.965 15 S CB 2.222 65.443 63.200 0.035 0.000 1.089 15 S HN -0.040 nan 8.310 nan 0.000 0.496 16 P HA 0.319 nan 4.420 nan 0.000 0.275 16 P C -0.659 176.672 177.300 0.053 0.000 1.227 16 P CA -0.239 62.889 63.100 0.046 0.000 0.781 16 P CB 0.795 32.520 31.700 0.041 0.000 0.906 17 V N 0.922 120.874 119.914 0.063 0.000 3.156 17 V HA 0.667 4.787 4.120 0.000 0.000 0.310 17 V C -0.649 175.498 176.094 0.089 0.000 1.234 17 V CA -1.224 61.121 62.300 0.074 0.000 1.065 17 V CB 2.034 33.900 31.823 0.071 0.000 1.088 17 V HN 0.305 nan 8.190 nan 0.000 0.451 18 I N 0.882 121.519 120.570 0.112 0.000 2.466 18 I HA 0.600 4.770 4.170 0.000 0.000 0.289 18 I C -1.134 175.034 176.117 0.084 0.000 1.026 18 I CA -0.877 60.494 61.300 0.118 0.000 1.078 18 I CB 2.128 40.230 38.000 0.170 0.000 1.249 18 I HN 0.441 nan 8.210 nan 0.000 0.429 19 V N 6.252 126.184 119.914 0.029 0.000 2.378 19 V HA 0.426 4.546 4.120 0.000 0.000 0.288 19 V C -0.017 175.964 176.094 -0.188 0.000 1.016 19 V CA -0.698 61.556 62.300 -0.076 0.000 0.840 19 V CB 1.640 33.459 31.823 -0.005 0.000 0.994 19 V HN 0.684 nan 8.190 nan 0.000 0.431 20 R N 5.129 125.290 120.500 -0.565 0.000 2.265 20 R HA 0.670 5.010 4.340 0.000 0.000 0.319 20 R C -0.947 175.162 176.300 -0.318 0.000 1.006 20 R CA -0.367 55.407 56.100 -0.544 0.000 0.880 20 R CB 0.719 30.374 30.300 -1.074 0.000 1.077 20 R HN 0.709 nan 8.270 nan 0.000 0.454 21 L N 3.307 124.451 121.223 -0.132 0.000 2.400 21 L HA 0.441 4.781 4.340 0.000 0.000 0.264 21 L C 0.265 177.105 176.870 -0.051 0.000 1.061 21 L CA -1.085 53.720 54.840 -0.057 0.000 0.799 21 L CB 1.209 43.285 42.059 0.029 0.000 1.240 21 L HN 0.564 nan 8.230 nan 0.000 0.461 22 K N 0.589 120.974 120.400 -0.025 0.000 2.350 22 K HA 0.318 4.638 4.320 0.000 0.000 0.279 22 K C 0.694 177.291 176.600 -0.005 0.000 1.027 22 K CA 0.671 56.951 56.287 -0.012 0.000 0.969 22 K CB 0.672 33.170 32.500 -0.003 0.000 0.954 22 K HN 0.903 nan 8.250 nan 0.000 0.474 23 G N 1.036 109.834 108.800 -0.003 0.000 2.238 23 G HA2 -0.204 3.757 3.960 0.000 0.000 0.217 23 G HA3 -0.204 3.757 3.960 0.000 0.000 0.217 23 G C 0.740 175.637 174.900 -0.004 0.000 0.996 23 G CA 0.156 45.256 45.100 -0.001 0.000 0.632 23 G HN 1.081 nan 8.290 nan 0.000 0.503 24 G N -0.275 108.519 108.800 -0.010 0.000 2.491 24 G HA2 -0.175 3.785 3.960 0.000 0.000 0.203 24 G HA3 -0.175 3.785 3.960 0.000 0.000 0.203 24 G C 0.567 175.449 174.900 -0.029 0.000 1.052 24 G CA 0.733 45.825 45.100 -0.013 0.000 0.675 24 G HN 0.865 nan 8.290 nan 0.000 0.504 25 R N 1.298 121.780 120.500 -0.030 0.000 2.862 25 R HA 0.426 4.766 4.340 0.000 0.000 0.267 25 R C 0.128 176.394 176.300 -0.056 0.000 0.995 25 R CA 1.065 57.134 56.100 -0.051 0.000 1.140 25 R CB 0.227 30.505 30.300 -0.036 0.000 1.031 25 R HN 0.550 nan 8.270 nan 0.000 0.459 26 E N 0.265 120.404 120.200 -0.102 0.000 2.392 26 E HA 0.333 4.683 4.350 0.000 0.000 0.279 26 E C -1.718 174.790 176.600 -0.154 0.000 0.964 26 E CA -0.583 55.774 56.400 -0.072 0.000 0.777 26 E CB 1.247 30.905 29.700 -0.070 0.000 1.249 26 E HN 0.244 nan 8.360 nan 0.000 0.449 27 F N 1.357 121.272 119.950 -0.057 0.000 2.520 27 F HA 0.540 5.067 4.527 -0.001 0.000 0.322 27 F C -0.061 175.727 175.800 -0.019 0.000 1.103 27 F CA -0.595 57.386 58.000 -0.032 0.000 0.926 27 F CB 1.972 40.953 39.000 -0.031 0.000 1.154 27 F HN 0.179 nan 8.300 nan 0.000 0.453 28 R N 2.026 122.611 120.500 0.142 0.000 2.451 28 R HA 0.734 5.074 4.340 0.000 0.000 0.307 28 R C -0.442 175.927 176.300 0.115 0.000 0.965 28 R CA -0.704 55.455 56.100 0.099 0.000 0.865 28 R CB 1.702 32.028 30.300 0.043 0.000 1.174 28 R HN 0.903 nan 8.270 nan 0.000 0.455 29 G N 0.538 109.402 108.800 0.106 0.000 2.489 29 G HA2 0.162 4.122 3.960 0.000 0.000 0.305 29 G HA3 0.162 4.122 3.960 0.000 0.000 0.305 29 G C -1.245 173.695 174.900 0.067 0.000 1.311 29 G CA -0.491 44.663 45.100 0.089 0.000 0.813 29 G HN 0.269 nan 8.290 nan 0.000 0.480 30 T N 1.042 115.629 114.554 0.055 0.000 2.780 30 T HA 0.401 4.752 4.350 0.000 0.000 0.294 30 T C 0.057 174.784 174.700 0.044 0.000 0.949 30 T CA -0.112 62.016 62.100 0.045 0.000 1.074 30 T CB 1.163 70.053 68.868 0.036 0.000 0.910 30 T HN 0.512 nan 8.240 nan 0.000 0.501 31 L N 3.630 124.883 121.223 0.051 0.000 2.418 31 L HA 0.260 4.600 4.340 0.000 0.000 0.274 31 L C 0.817 177.720 176.870 0.055 0.000 1.135 31 L CA 0.398 55.274 54.840 0.060 0.000 0.870 31 L CB 0.601 42.709 42.059 0.081 0.000 1.154 31 L HN 0.676 nan 8.230 nan 0.000 0.462 32 D N 2.456 122.881 120.400 0.042 0.000 2.423 32 D HA 0.327 4.967 4.640 0.000 0.000 0.212 32 D C 0.362 176.664 176.300 0.002 0.000 1.060 32 D CA 0.781 54.792 54.000 0.019 0.000 0.872 32 D CB 0.652 41.455 40.800 0.005 0.000 1.012 32 D HN 0.668 nan 8.370 nan 0.000 0.503 33 G N -1.344 107.471 108.800 0.024 0.000 2.451 33 G HA2 0.481 4.441 3.960 0.000 0.000 0.292 33 G HA3 0.481 4.441 3.960 0.000 0.000 0.292 33 G C -1.916 173.028 174.900 0.075 0.000 1.427 33 G CA -0.415 44.660 45.100 -0.042 0.000 0.792 33 G HN 0.203 nan 8.290 nan 0.000 0.498 34 Y N -1.301 118.991 120.300 -0.013 0.000 2.741 34 Y HA 0.738 5.288 4.550 -0.001 0.000 0.339 34 Y C -1.356 174.535 175.900 -0.015 0.000 1.226 34 Y CA -1.036 57.056 58.100 -0.012 0.000 1.072 34 Y CB 0.814 39.269 38.460 -0.009 0.000 1.331 34 Y HN 0.911 nan 8.280 nan 0.000 0.453 35 D N -0.303 120.247 120.400 0.251 0.000 2.732 35 D HA 0.407 5.047 4.640 0.000 0.000 0.292 35 D C 0.329 176.704 176.300 0.126 0.000 1.135 35 D CA -0.811 53.261 54.000 0.121 0.000 1.071 35 D CB 0.934 41.752 40.800 0.029 0.000 1.457 35 D HN 0.572 nan 8.370 nan 0.000 0.547 36 I N -0.389 120.155 120.570 -0.044 0.000 2.567 36 I HA -0.213 3.957 4.170 0.000 0.000 0.257 36 I C 1.262 177.315 176.117 -0.106 0.000 1.184 36 I CA 0.918 62.150 61.300 -0.113 0.000 1.451 36 I CB -0.404 37.451 38.000 -0.241 0.000 1.089 36 I HN 0.344 nan 8.210 nan 0.000 0.441 37 H N -0.101 118.998 119.070 0.047 0.000 2.551 37 H HA 0.098 4.654 4.556 0.001 0.000 0.266 37 H C 1.465 176.809 175.328 0.026 0.000 0.977 37 H CA 0.444 56.509 56.048 0.028 0.000 1.163 37 H CB 0.392 30.166 29.762 0.019 0.000 1.381 37 H HN 0.267 nan 8.280 nan 0.000 0.581 38 M N -0.011 119.670 119.600 0.135 0.000 3.000 38 M HA -0.210 4.270 4.480 0.000 0.000 0.210 38 M C -1.100 175.250 176.300 0.083 0.000 0.585 38 M CA 0.141 55.491 55.300 0.084 0.000 0.798 38 M CB -1.177 31.453 32.600 0.050 0.000 2.852 38 M HN 0.044 nan 8.290 nan 0.000 0.310 39 N N 1.790 120.555 118.700 0.108 0.000 2.441 39 N HA 0.583 5.323 4.740 0.000 0.000 0.251 39 N C -0.463 175.088 175.510 0.068 0.000 1.242 39 N CA 0.535 53.623 53.050 0.064 0.000 0.898 39 N CB 0.444 38.970 38.487 0.065 0.000 1.100 39 N HN 0.536 nan 8.380 nan 0.000 0.443 40 L N 0.282 121.516 121.223 0.017 0.000 2.388 40 L HA 0.585 4.925 4.340 0.000 0.000 0.264 40 L C -0.554 176.299 176.870 -0.029 0.000 0.998 40 L CA -1.136 53.718 54.840 0.024 0.000 0.817 40 L CB 2.005 44.068 42.059 0.006 0.000 1.338 40 L HN 0.031 nan 8.230 nan 0.000 0.414 41 V N 3.148 123.056 119.914 -0.009 0.000 2.495 41 V HA 0.533 4.653 4.120 0.000 0.000 0.298 41 V C -0.157 175.923 176.094 -0.024 0.000 1.031 41 V CA -0.411 61.868 62.300 -0.034 0.000 0.871 41 V CB 2.029 33.838 31.823 -0.023 0.000 0.988 41 V HN 0.487 nan 8.190 nan 0.000 0.432 42 L N 5.223 126.419 121.223 -0.045 0.000 2.354 42 L HA 0.651 4.992 4.340 0.000 0.000 0.269 42 L C -0.829 176.044 176.870 0.006 0.000 1.005 42 L CA -0.646 54.187 54.840 -0.012 0.000 0.819 42 L CB 2.280 44.329 42.059 -0.017 0.000 1.311 42 L HN 0.416 nan 8.230 nan 0.000 0.423 43 L N 0.955 122.193 121.223 0.025 0.000 2.330 43 L HA 0.405 4.745 4.340 0.000 0.000 0.271 43 L C -0.697 176.199 176.870 0.044 0.000 1.013 43 L CA -0.794 54.063 54.840 0.028 0.000 0.816 43 L CB 1.599 43.671 42.059 0.022 0.000 1.287 43 L HN 0.591 nan 8.230 nan 0.000 0.435 44 D N 1.558 121.984 120.400 0.043 0.000 3.091 44 D HA -0.076 4.564 4.640 0.000 0.000 0.215 44 D C -0.473 175.866 176.300 0.066 0.000 1.214 44 D CA 1.091 55.119 54.000 0.047 0.000 0.870 44 D CB -0.347 40.474 40.800 0.035 0.000 0.874 44 D HN 0.686 nan 8.370 nan 0.000 0.393 45 A N 1.851 124.728 122.820 0.095 0.000 2.380 45 A HA 0.735 5.055 4.320 0.000 0.000 0.315 45 A C -0.214 177.438 177.584 0.113 0.000 1.101 45 A CA -0.776 51.347 52.037 0.143 0.000 0.771 45 A CB 1.655 20.813 19.000 0.263 0.000 1.287 45 A HN 0.193 nan 8.150 nan 0.000 0.436 46 E N 0.776 121.011 120.200 0.057 0.000 2.210 46 E HA 0.328 4.678 4.350 0.000 0.000 0.266 46 E C -1.066 175.384 176.600 -0.250 0.000 0.883 46 E CA -0.513 55.852 56.400 -0.057 0.000 0.761 46 E CB 2.367 32.039 29.700 -0.047 0.000 1.156 46 E HN 0.706 nan 8.360 nan 0.000 0.412 47 E N 3.883 123.828 120.200 -0.424 0.000 2.259 47 E HA 0.286 4.637 4.350 0.000 0.000 0.281 47 E C -0.918 175.445 176.600 -0.395 0.000 1.027 47 E CA -0.286 55.641 56.400 -0.787 0.000 0.838 47 E CB 0.713 29.964 29.700 -0.748 0.000 1.066 47 E HN 0.415 nan 8.360 nan 0.000 0.401 48 I N 3.663 124.025 120.570 -0.346 0.000 2.474 48 I HA 0.231 4.401 4.170 0.000 0.000 0.294 48 I C -0.728 175.303 176.117 -0.145 0.000 1.005 48 I CA -0.814 60.376 61.300 -0.184 0.000 1.113 48 I CB 1.980 39.907 38.000 -0.121 0.000 1.289 48 I HN 0.463 nan 8.210 nan 0.000 0.436 49 Q N 5.375 125.116 119.800 -0.099 0.000 2.350 49 Q HA 0.346 4.686 4.340 0.000 0.000 0.255 49 Q C -1.096 174.877 176.000 -0.045 0.000 0.951 49 Q CA -0.512 55.250 55.803 -0.069 0.000 0.751 49 Q CB 0.837 29.533 28.738 -0.069 0.000 1.296 49 Q HN 0.537 nan 8.270 nan 0.000 0.453 50 N N 3.585 122.266 118.700 -0.032 0.000 2.681 50 N HA -0.173 4.567 4.740 0.000 0.000 0.259 50 N C 0.529 176.027 175.510 -0.019 0.000 1.066 50 N CA 1.588 54.626 53.050 -0.020 0.000 0.717 50 N CB -1.015 37.462 38.487 -0.017 0.000 0.885 50 N HN 1.151 nan 8.380 nan 0.000 0.547 51 G N -1.318 107.471 108.800 -0.019 0.000 2.186 51 G HA2 -0.365 3.595 3.960 0.000 0.000 0.266 51 G HA3 -0.365 3.595 3.960 0.000 0.000 0.266 51 G C -0.014 174.873 174.900 -0.022 0.000 0.982 51 G CA 1.021 46.111 45.100 -0.016 0.000 0.670 51 G HN 0.592 nan 8.290 nan 0.000 0.533 52 E N -0.903 119.278 120.200 -0.032 0.000 2.222 52 E HA 0.609 4.959 4.350 0.000 0.000 0.267 52 E C -0.056 176.512 176.600 -0.053 0.000 0.884 52 E CA -0.676 55.703 56.400 -0.035 0.000 0.764 52 E CB 1.986 31.667 29.700 -0.031 0.000 1.169 52 E HN 0.180 nan 8.360 nan 0.000 0.413 53 V N 4.923 124.807 119.914 -0.050 0.000 2.427 53 V HA 0.080 4.200 4.120 0.000 0.000 0.268 53 V C 1.110 177.165 176.094 -0.065 0.000 1.046 53 V CA 0.091 62.351 62.300 -0.066 0.000 0.970 53 V CB 0.891 32.684 31.823 -0.050 0.000 1.001 53 V HN 0.696 nan 8.190 nan 0.000 0.476 54 V N 2.642 122.502 119.914 -0.089 0.000 3.644 54 V HA 0.477 4.597 4.120 0.000 0.000 0.267 54 V C 0.721 176.774 176.094 -0.068 0.000 1.277 54 V CA 0.347 62.602 62.300 -0.075 0.000 1.096 54 V CB -0.226 31.547 31.823 -0.082 0.000 0.828 54 V HN 0.782 nan 8.190 nan 0.000 0.446 55 R N -0.138 120.311 120.500 -0.085 0.000 2.634 55 R HA 0.592 4.932 4.340 0.000 0.000 0.263 55 R C -1.457 174.817 176.300 -0.044 0.000 1.060 55 R CA -0.612 55.456 56.100 -0.053 0.000 0.898 55 R CB 2.302 32.574 30.300 -0.046 0.000 1.253 55 R HN 0.217 nan 8.270 nan 0.000 0.461 56 K N 1.661 122.059 120.400 -0.004 0.000 2.378 56 K HA 0.586 4.906 4.320 0.000 0.000 0.252 56 K C -1.197 175.430 176.600 0.045 0.000 0.931 56 K CA -0.860 55.436 56.287 0.016 0.000 0.794 56 K CB 2.564 35.069 32.500 0.009 0.000 1.181 56 K HN 0.381 nan 8.250 nan 0.000 0.425 57 V N -1.178 118.779 119.914 0.071 0.000 2.851 57 V HA 0.516 4.636 4.120 0.000 0.000 0.307 57 V C 0.545 176.678 176.094 0.065 0.000 1.129 57 V CA -0.581 61.765 62.300 0.077 0.000 0.932 57 V CB 1.602 33.497 31.823 0.120 0.000 1.024 57 V HN 0.837 nan 8.190 nan 0.000 0.426 58 G N 2.708 111.534 108.800 0.044 0.000 2.471 58 G HA2 0.337 4.297 3.960 0.000 0.000 0.219 58 G HA3 0.337 4.297 3.960 0.000 0.000 0.219 58 G C 0.548 175.466 174.900 0.031 0.000 1.125 58 G CA 0.931 46.051 45.100 0.033 0.000 0.775 58 G HN 1.815 nan 8.290 nan 0.000 0.548 59 S N -2.539 113.179 115.700 0.031 0.000 2.565 59 S HA 0.569 5.039 4.470 0.000 0.000 0.274 59 S C -1.639 172.962 174.600 0.001 0.000 1.144 59 S CA -0.523 57.685 58.200 0.014 0.000 0.849 59 S CB 2.235 65.436 63.200 0.003 0.000 1.103 59 S HN 0.878 nan 8.310 nan 0.000 0.455 60 V N 1.289 121.179 119.914 -0.040 0.000 3.000 60 V HA 0.690 4.811 4.120 0.000 0.000 0.300 60 V C -1.689 174.321 176.094 -0.140 0.000 1.251 60 V CA -0.482 61.760 62.300 -0.097 0.000 0.972 60 V CB 2.025 33.746 31.823 -0.170 0.000 1.065 60 V HN 1.108 nan 8.190 nan 0.000 0.431 61 V N 7.446 127.285 119.914 -0.124 0.000 2.370 61 V HA 0.547 4.667 4.120 0.000 0.000 0.283 61 V C 0.015 176.019 176.094 -0.150 0.000 1.023 61 V CA -0.354 61.880 62.300 -0.109 0.000 0.857 61 V CB 1.415 33.202 31.823 -0.060 0.000 0.985 61 V HN 0.669 nan 8.190 nan 0.000 0.443 62 I N 5.115 125.585 120.570 -0.165 0.000 2.354 62 I HA 0.466 4.636 4.170 0.000 0.000 0.292 62 I C 0.480 176.547 176.117 -0.085 0.000 0.989 62 I CA -0.748 60.447 61.300 -0.175 0.000 1.188 62 I CB 1.311 39.166 38.000 -0.241 0.000 1.342 62 I HN 0.421 nan 8.210 nan 0.000 0.457 63 R N 3.731 124.193 120.500 -0.064 0.000 2.449 63 R HA 0.081 4.421 4.340 0.000 0.000 0.296 63 R C 1.241 177.528 176.300 -0.022 0.000 1.047 63 R CA 0.143 56.223 56.100 -0.033 0.000 1.018 63 R CB 1.080 31.361 30.300 -0.032 0.000 0.962 63 R HN 0.944 nan 8.270 nan 0.000 0.428 64 G N 2.588 111.391 108.800 0.005 0.000 2.475 64 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 64 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 64 G C 1.053 175.956 174.900 0.006 0.000 1.125 64 G CA 0.612 45.723 45.100 0.017 0.000 0.755 64 G HN 0.693 nan 8.290 nan 0.000 0.565 65 D N 0.702 121.100 120.400 -0.003 0.000 2.218 65 D HA -0.132 4.508 4.640 0.000 0.000 0.204 65 D C 2.405 178.700 176.300 -0.008 0.000 0.976 65 D CA 1.717 55.713 54.000 -0.006 0.000 0.853 65 D CB -0.066 40.724 40.800 -0.017 0.000 0.939 65 D HN 0.443 nan 8.370 nan 0.000 0.481 66 T N -1.914 112.631 114.554 -0.014 0.000 3.081 66 T HA 0.153 4.503 4.350 0.000 0.000 0.250 66 T C 0.938 175.624 174.700 -0.023 0.000 1.100 66 T CA -0.332 61.760 62.100 -0.014 0.000 1.038 66 T CB 0.211 69.074 68.868 -0.010 0.000 0.962 66 T HN -0.183 nan 8.240 nan 0.000 0.516 67 V N 2.415 122.312 119.914 -0.029 0.000 2.508 67 V HA 0.166 4.286 4.120 0.000 0.000 0.281 67 V C 1.470 177.540 176.094 -0.041 0.000 1.041 67 V CA -0.213 62.057 62.300 -0.050 0.000 1.016 67 V CB 1.292 33.092 31.823 -0.038 0.000 0.984 67 V HN 0.216 nan 8.190 nan 0.000 0.478 68 V N 5.009 124.869 119.914 -0.090 0.000 2.575 68 V HA 0.221 4.341 4.120 0.000 0.000 0.242 68 V C 0.240 176.387 176.094 0.088 0.000 1.045 68 V CA 1.183 63.470 62.300 -0.022 0.000 1.065 68 V CB -0.037 31.762 31.823 -0.040 0.000 0.717 68 V HN 0.877 nan 8.190 nan 0.000 0.467 69 F N -2.469 117.488 119.950 0.011 0.000 2.719 69 F HA 0.764 5.292 4.527 0.001 0.000 0.309 69 F C -1.581 174.223 175.800 0.006 0.000 1.138 69 F CA -1.623 56.379 58.000 0.003 0.000 0.943 69 F CB 1.041 40.043 39.000 0.002 0.000 1.304 69 F HN -0.324 nan 8.300 nan 0.000 0.445 70 V N 2.273 122.400 119.914 0.354 0.000 2.656 70 V HA 0.851 4.971 4.120 0.000 0.000 0.307 70 V C -0.706 175.549 176.094 0.268 0.000 1.051 70 V CA -0.110 62.329 62.300 0.231 0.000 0.893 70 V CB 1.538 33.406 31.823 0.075 0.000 0.999 70 V HN 1.203 nan 8.190 nan 0.000 0.426 71 S N 4.506 120.355 115.700 0.248 0.000 2.556 71 S HA 0.728 5.198 4.470 0.000 0.000 0.271 71 S C -3.291 171.371 174.600 0.104 0.000 1.135 71 S CA -1.502 56.783 58.200 0.141 0.000 0.858 71 S CB 2.702 65.965 63.200 0.105 0.000 1.114 71 S HN 0.515 nan 8.310 nan 0.000 0.468 72 P HA 0.315 nan 4.420 nan 0.000 0.268 72 P C 0.128 177.460 177.300 0.055 0.000 1.205 72 P CA 0.025 63.155 63.100 0.051 0.000 0.771 72 P CB 0.493 32.212 31.700 0.032 0.000 0.858 73 A N 0.000 122.853 122.820 0.055 0.000 0.000 73 A HA 0.000 4.320 4.320 0.000 0.000 0.000 73 A CA 0.000 52.068 52.037 0.052 0.000 0.000 73 A CB 0.000 19.030 19.000 0.051 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000