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_G DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP AP 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 0.000 177.292 177.300 -0.013 0.000 0.000 3 P CA 0.000 63.094 63.100 -0.010 0.000 0.000 3 P CB 0.000 31.693 31.700 -0.011 0.000 0.000 4 R N 1.877 122.369 120.500 -0.014 0.000 2.294 4 R HA 0.480 4.817 4.340 -0.004 0.000 0.319 4 R C -1.791 174.489 176.300 -0.033 0.000 0.984 4 R CA -2.293 53.795 56.100 -0.019 0.000 0.861 4 R CB 0.388 30.680 30.300 -0.012 0.000 1.104 4 R HN 0.215 nan 8.270 nan 0.000 0.451 5 P HA -0.177 nan 4.420 nan 0.000 0.215 5 P C 0.756 177.993 177.300 -0.105 0.000 1.157 5 P CA 1.261 64.326 63.100 -0.059 0.000 0.874 5 P CB 0.187 31.859 31.700 -0.046 0.000 0.790 6 L N -0.977 120.178 121.223 -0.113 0.000 2.362 6 L HA -0.122 4.216 4.340 -0.004 0.000 0.219 6 L C 1.628 178.401 176.870 -0.161 0.000 1.134 6 L CA 1.169 55.886 54.840 -0.205 0.000 0.807 6 L CB -0.705 41.291 42.059 -0.106 0.000 0.927 6 L HN 0.026 nan 8.230 nan 0.000 0.447 7 D N -0.511 119.851 120.400 -0.064 0.000 2.234 7 D HA -0.086 4.552 4.640 -0.004 0.000 0.205 7 D C 2.282 178.563 176.300 -0.032 0.000 0.962 7 D CA 0.826 54.816 54.000 -0.016 0.000 0.855 7 D CB 0.304 41.103 40.800 -0.002 0.000 0.951 7 D HN 0.123 nan 8.370 nan 0.000 0.500 8 V N 1.261 121.138 119.914 -0.062 0.000 2.427 8 V HA -0.159 3.958 4.120 -0.004 0.000 0.248 8 V C 2.605 178.655 176.094 -0.075 0.000 1.051 8 V CA 0.890 63.158 62.300 -0.053 0.000 1.048 8 V CB -0.276 31.515 31.823 -0.052 0.000 0.666 8 V HN 0.204 nan 8.190 nan 0.000 0.456 9 L N 0.175 121.294 121.223 -0.173 0.000 2.093 9 L HA -0.167 4.170 4.340 -0.004 0.000 0.208 9 L C 2.567 179.391 176.870 -0.076 0.000 1.085 9 L CA 1.566 56.250 54.840 -0.260 0.000 0.755 9 L CB -0.740 40.871 42.059 -0.746 0.000 0.904 9 L HN 0.432 nan 8.230 nan 0.000 0.435 10 N N 1.483 120.187 118.700 0.008 0.000 2.069 10 N HA -0.208 4.530 4.740 -0.004 0.000 0.191 10 N C 1.788 177.364 175.510 0.110 0.000 1.031 10 N CA 1.483 54.652 53.050 0.200 0.000 0.852 10 N CB 0.008 38.606 38.487 0.183 0.000 1.018 10 N HN 0.409 nan 8.380 nan 0.000 0.423 11 R N -0.584 119.948 120.500 0.053 0.000 2.339 11 R HA 0.161 4.498 4.340 -0.004 0.000 0.199 11 R C 1.275 177.596 176.300 0.035 0.000 1.018 11 R CA 0.534 56.657 56.100 0.038 0.000 1.036 11 R CB -0.131 30.182 30.300 0.021 0.000 0.899 11 R HN -0.025 nan 8.270 nan 0.000 0.473 12 S N 0.634 116.358 115.700 0.041 0.000 2.540 12 S HA 0.271 4.738 4.470 -0.004 0.000 0.218 12 S C 0.443 175.077 174.600 0.057 0.000 0.977 12 S CA -0.522 57.701 58.200 0.038 0.000 0.918 12 S CB 0.148 63.362 63.200 0.022 0.000 0.806 12 S HN 0.180 nan 8.310 nan 0.000 0.496 13 L N 1.931 123.202 121.223 0.080 0.000 2.490 13 L HA 0.091 4.428 4.340 -0.004 0.000 0.274 13 L C 0.873 177.772 176.870 0.049 0.000 1.201 13 L CA -0.006 54.882 54.840 0.081 0.000 0.869 13 L CB 0.260 42.371 42.059 0.086 0.000 1.123 13 L HN 0.119 nan 8.230 nan 0.000 0.484 14 K N -0.176 120.249 120.400 0.041 0.000 3.547 14 K HA -0.160 4.158 4.320 -0.004 0.000 0.309 14 K C -0.060 176.557 176.600 0.028 0.000 1.324 14 K CA 1.155 57.459 56.287 0.029 0.000 0.988 14 K CB -1.499 31.014 32.500 0.022 0.000 1.261 14 K HN 0.614 nan 8.250 nan 0.000 0.444 15 S N 1.049 116.769 115.700 0.033 0.000 2.654 15 S HA 0.555 5.022 4.470 -0.004 0.000 0.283 15 S C -2.472 172.149 174.600 0.035 0.000 1.180 15 S CA -1.177 57.042 58.200 0.031 0.000 1.021 15 S CB 1.665 64.883 63.200 0.030 0.000 1.018 15 S HN 0.029 nan 8.310 nan 0.000 0.532 16 P HA 0.364 nan 4.420 nan 0.000 0.278 16 P C -0.902 176.425 177.300 0.045 0.000 1.238 16 P CA -0.304 62.820 63.100 0.039 0.000 0.794 16 P CB 0.825 32.546 31.700 0.036 0.000 0.955 17 V N 0.282 120.229 119.914 0.055 0.000 3.188 17 V HA 0.606 4.724 4.120 -0.004 0.000 0.305 17 V C -0.751 175.391 176.094 0.079 0.000 1.232 17 V CA -1.151 61.188 62.300 0.065 0.000 1.043 17 V CB 2.023 33.883 31.823 0.062 0.000 1.068 17 V HN 0.314 nan 8.190 nan 0.000 0.439 18 I N 1.511 122.139 120.570 0.097 0.000 2.404 18 I HA 0.639 4.807 4.170 -0.004 0.000 0.293 18 I C -0.913 175.256 176.117 0.087 0.000 0.992 18 I CA -0.999 60.362 61.300 0.101 0.000 1.149 18 I CB 2.037 40.113 38.000 0.126 0.000 1.315 18 I HN 0.440 nan 8.210 nan 0.000 0.446 19 V N 6.397 126.340 119.914 0.048 0.000 2.376 19 V HA 0.378 4.496 4.120 -0.004 0.000 0.287 19 V C -0.003 176.008 176.094 -0.139 0.000 1.015 19 V CA -0.685 61.598 62.300 -0.028 0.000 0.834 19 V CB 1.633 33.472 31.823 0.027 0.000 1.001 19 V HN 0.708 nan 8.190 nan 0.000 0.428 20 R N 5.541 125.753 120.500 -0.480 0.000 2.297 20 R HA 0.714 5.051 4.340 -0.004 0.000 0.308 20 R C -1.069 175.014 176.300 -0.361 0.000 1.029 20 R CA -0.247 55.518 56.100 -0.559 0.000 0.929 20 R CB 0.755 30.333 30.300 -1.203 0.000 1.046 20 R HN 0.681 nan 8.270 nan 0.000 0.461 21 L N 2.582 123.698 121.223 -0.178 0.000 2.298 21 L HA 0.527 4.864 4.340 -0.004 0.000 0.268 21 L C 0.148 176.974 176.870 -0.074 0.000 1.010 21 L CA -1.383 53.405 54.840 -0.085 0.000 0.812 21 L CB 1.371 43.432 42.059 0.003 0.000 1.331 21 L HN 0.566 nan 8.230 nan 0.000 0.450 22 K N 0.429 120.807 120.400 -0.036 0.000 2.326 22 K HA 0.327 4.644 4.320 -0.004 0.000 0.275 22 K C 0.653 177.242 176.600 -0.018 0.000 1.018 22 K CA 0.701 56.975 56.287 -0.021 0.000 0.962 22 K CB 0.732 33.229 32.500 -0.005 0.000 0.953 22 K HN 0.904 nan 8.250 nan 0.000 0.475 23 G N 1.018 109.808 108.800 -0.015 0.000 2.159 23 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.227 23 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.227 23 G C 0.676 175.561 174.900 -0.025 0.000 0.986 23 G CA 0.291 45.381 45.100 -0.016 0.000 0.651 23 G HN 1.078 nan 8.290 nan 0.000 0.523 24 G N -0.897 107.885 108.800 -0.031 0.000 2.148 24 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.254 24 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.254 24 G C 0.366 175.230 174.900 -0.060 0.000 0.981 24 G CA 1.356 46.434 45.100 -0.036 0.000 0.670 24 G HN 1.017 nan 8.290 nan 0.000 0.528 25 R N 0.388 120.845 120.500 -0.071 0.000 2.459 25 R HA 0.621 4.959 4.340 -0.004 0.000 0.281 25 R C 0.136 176.364 176.300 -0.120 0.000 1.050 25 R CA -0.120 55.917 56.100 -0.104 0.000 1.055 25 R CB 0.556 30.800 30.300 -0.092 0.000 1.045 25 R HN 0.440 nan 8.270 nan 0.000 0.495 26 E N 1.468 121.565 120.200 -0.170 0.000 2.392 26 E HA 0.375 4.723 4.350 -0.004 0.000 0.269 26 E C -1.590 174.885 176.600 -0.208 0.000 0.924 26 E CA -0.717 55.604 56.400 -0.131 0.000 0.784 26 E CB 1.846 31.488 29.700 -0.097 0.000 1.292 26 E HN 0.320 nan 8.360 nan 0.000 0.447 27 F N 0.723 120.641 119.950 -0.054 0.000 2.547 27 F HA 0.456 4.982 4.527 -0.001 0.000 0.316 27 F C -0.321 175.469 175.800 -0.017 0.000 1.121 27 F CA -0.690 57.292 58.000 -0.030 0.000 0.911 27 F CB 1.835 40.818 39.000 -0.029 0.000 1.179 27 F HN 0.089 nan 8.300 nan 0.000 0.443 28 R N 2.632 123.254 120.500 0.204 0.000 2.337 28 R HA 0.745 5.082 4.340 -0.004 0.000 0.319 28 R C -0.260 176.120 176.300 0.134 0.000 0.954 28 R CA -0.704 55.472 56.100 0.127 0.000 0.840 28 R CB 1.647 31.988 30.300 0.069 0.000 1.164 28 R HN 0.872 nan 8.270 nan 0.000 0.472 29 G N 0.510 109.373 108.800 0.104 0.000 2.561 29 G HA2 0.188 4.145 3.960 -0.004 0.000 0.310 29 G HA3 0.188 4.145 3.960 -0.004 0.000 0.310 29 G C -1.249 173.682 174.900 0.052 0.000 1.292 29 G CA -0.444 44.702 45.100 0.076 0.000 0.811 29 G HN 0.262 nan 8.290 nan 0.000 0.482 30 T N 1.165 115.742 114.554 0.037 0.000 2.744 30 T HA 0.415 4.763 4.350 -0.004 0.000 0.291 30 T C -0.057 174.660 174.700 0.028 0.000 0.957 30 T CA -0.185 61.934 62.100 0.032 0.000 1.002 30 T CB 1.245 70.129 68.868 0.025 0.000 0.919 30 T HN 0.507 nan 8.240 nan 0.000 0.468 31 L N 3.633 124.879 121.223 0.039 0.000 2.500 31 L HA 0.234 4.571 4.340 -0.004 0.000 0.272 31 L C 0.733 177.634 176.870 0.051 0.000 1.149 31 L CA 0.549 55.420 54.840 0.051 0.000 0.897 31 L CB 0.409 42.512 42.059 0.073 0.000 1.178 31 L HN 0.668 nan 8.230 nan 0.000 0.473 32 D N 2.373 122.794 120.400 0.036 0.000 2.454 32 D HA 0.332 4.969 4.640 -0.004 0.000 0.219 32 D C 0.289 176.587 176.300 -0.002 0.000 1.081 32 D CA 0.720 54.729 54.000 0.015 0.000 0.867 32 D CB 0.693 41.489 40.800 -0.006 0.000 1.054 32 D HN 0.663 nan 8.370 nan 0.000 0.500 33 G N -1.097 107.713 108.800 0.017 0.000 2.576 33 G HA2 0.502 4.460 3.960 -0.004 0.000 0.290 33 G HA3 0.502 4.460 3.960 -0.004 0.000 0.290 33 G C -1.875 173.048 174.900 0.039 0.000 1.442 33 G CA -0.486 44.574 45.100 -0.066 0.000 0.792 33 G HN 0.152 nan 8.290 nan 0.000 0.491 34 Y N -1.236 119.057 120.300 -0.012 0.000 2.814 34 Y HA 0.733 5.281 4.550 -0.002 0.000 0.348 34 Y C -1.364 174.532 175.900 -0.006 0.000 1.245 34 Y CA -1.022 57.074 58.100 -0.008 0.000 1.086 34 Y CB 0.749 39.206 38.460 -0.005 0.000 1.373 34 Y HN 0.893 nan 8.280 nan 0.000 0.451 35 D N 0.317 120.867 120.400 0.251 0.000 2.798 35 D HA 0.352 4.990 4.640 -0.004 0.000 0.308 35 D C 1.080 177.470 176.300 0.150 0.000 1.187 35 D CA -0.314 53.767 54.000 0.134 0.000 1.033 35 D CB 0.467 41.296 40.800 0.048 0.000 1.445 35 D HN 0.886 nan 8.370 nan 0.000 0.550 36 I N -1.970 118.585 120.570 -0.025 0.000 2.151 36 I HA -0.271 3.897 4.170 -0.004 0.000 0.243 36 I C 1.419 177.437 176.117 -0.164 0.000 1.080 36 I CA 1.306 62.520 61.300 -0.143 0.000 1.339 36 I CB -0.763 37.047 38.000 -0.316 0.000 1.039 36 I HN 0.271 nan 8.210 nan 0.000 0.409 37 H N 1.007 120.110 119.070 0.055 0.000 2.561 37 H HA 0.077 4.630 4.556 -0.005 0.000 0.278 37 H C 1.310 176.663 175.328 0.042 0.000 1.014 37 H CA 0.984 57.056 56.048 0.039 0.000 1.211 37 H CB -0.140 29.640 29.762 0.028 0.000 1.365 37 H HN 0.516 nan 8.280 nan 0.000 0.594 38 M N 0.590 120.272 119.600 0.135 0.000 2.808 38 M HA -0.194 4.283 4.480 -0.004 0.000 0.212 38 M C -0.928 175.437 176.300 0.108 0.000 0.518 38 M CA 0.023 55.387 55.300 0.106 0.000 0.702 38 M CB -0.729 31.904 32.600 0.056 0.000 2.583 38 M HN 0.168 nan 8.290 nan 0.000 0.608 39 N N 1.400 120.176 118.700 0.128 0.000 2.530 39 N HA 0.598 5.336 4.740 -0.004 0.000 0.273 39 N C -0.437 175.123 175.510 0.084 0.000 1.173 39 N CA 0.296 53.394 53.050 0.081 0.000 0.967 39 N CB 0.801 39.332 38.487 0.073 0.000 1.109 39 N HN 0.425 nan 8.380 nan 0.000 0.453 40 L N 0.475 121.719 121.223 0.034 0.000 2.301 40 L HA 0.661 4.998 4.340 -0.004 0.000 0.264 40 L C -0.459 176.397 176.870 -0.023 0.000 1.016 40 L CA -1.152 53.708 54.840 0.035 0.000 0.821 40 L CB 1.920 43.987 42.059 0.013 0.000 1.346 40 L HN 0.041 nan 8.230 nan 0.000 0.429 41 V N 2.521 122.425 119.914 -0.016 0.000 2.525 41 V HA 0.512 4.630 4.120 -0.004 0.000 0.299 41 V C -0.411 175.653 176.094 -0.050 0.000 1.034 41 V CA -0.363 61.906 62.300 -0.050 0.000 0.863 41 V CB 2.034 33.836 31.823 -0.036 0.000 0.999 41 V HN 0.467 nan 8.190 nan 0.000 0.423 42 L N 5.396 126.562 121.223 -0.094 0.000 2.362 42 L HA 0.677 5.015 4.340 -0.004 0.000 0.271 42 L C -0.800 176.038 176.870 -0.052 0.000 1.002 42 L CA -0.609 54.190 54.840 -0.069 0.000 0.818 42 L CB 2.252 44.248 42.059 -0.105 0.000 1.298 42 L HN 0.404 nan 8.230 nan 0.000 0.420 43 L N 0.932 122.146 121.223 -0.016 0.000 2.322 43 L HA 0.445 4.782 4.340 -0.004 0.000 0.269 43 L C -0.377 176.502 176.870 0.016 0.000 1.012 43 L CA -0.967 53.871 54.840 -0.004 0.000 0.815 43 L CB 1.394 43.453 42.059 0.001 0.000 1.295 43 L HN 0.612 nan 8.230 nan 0.000 0.438 44 D N 1.256 121.669 120.400 0.023 0.000 2.829 44 D HA -0.172 4.466 4.640 -0.004 0.000 0.219 44 D C -0.134 176.201 176.300 0.058 0.000 1.239 44 D CA 0.853 54.875 54.000 0.037 0.000 0.685 44 D CB -0.506 40.312 40.800 0.029 0.000 0.950 44 D HN 0.622 nan 8.370 nan 0.000 0.398 45 A N 1.171 124.043 122.820 0.087 0.000 2.312 45 A HA 0.535 4.852 4.320 -0.004 0.000 0.328 45 A C 0.314 178.017 177.584 0.199 0.000 1.158 45 A CA -0.625 51.509 52.037 0.161 0.000 0.821 45 A CB 1.375 20.491 19.000 0.194 0.000 1.170 45 A HN 0.148 nan 8.150 nan 0.000 0.490 46 E N 1.198 121.503 120.200 0.175 0.000 2.133 46 E HA 0.230 4.578 4.350 -0.004 0.000 0.274 46 E C -0.884 175.681 176.600 -0.057 0.000 0.930 46 E CA -0.360 56.081 56.400 0.069 0.000 0.770 46 E CB 1.845 31.559 29.700 0.024 0.000 1.104 46 E HN 0.720 nan 8.360 nan 0.000 0.403 47 E N 4.004 124.074 120.200 -0.218 0.000 2.129 47 E HA 0.173 4.521 4.350 -0.004 0.000 0.283 47 E C -0.912 175.469 176.600 -0.366 0.000 1.080 47 E CA -0.518 55.487 56.400 -0.658 0.000 0.867 47 E CB 0.421 29.754 29.700 -0.610 0.000 1.056 47 E HN 0.289 nan 8.360 nan 0.000 0.404 48 I N 4.007 124.367 120.570 -0.350 0.000 2.412 48 I HA 0.194 4.362 4.170 -0.004 0.000 0.296 48 I C -0.504 175.506 176.117 -0.179 0.000 0.987 48 I CA -0.376 60.807 61.300 -0.195 0.000 1.180 48 I CB 1.800 39.725 38.000 -0.124 0.000 1.340 48 I HN 0.476 nan 8.210 nan 0.000 0.455 49 Q N 4.922 124.650 119.800 -0.121 0.000 2.444 49 Q HA 0.371 4.709 4.340 -0.004 0.000 0.251 49 Q C -0.398 175.566 176.000 -0.060 0.000 0.939 49 Q CA -0.318 55.430 55.803 -0.092 0.000 0.740 49 Q CB 0.473 29.157 28.738 -0.089 0.000 1.308 49 Q HN 0.500 nan 8.270 nan 0.000 0.461 50 N N 3.293 121.965 118.700 -0.048 0.000 2.740 50 N HA -0.256 4.481 4.740 -0.004 0.000 0.248 50 N C 0.621 176.114 175.510 -0.028 0.000 1.062 50 N CA 2.254 55.285 53.050 -0.031 0.000 0.704 50 N CB -1.027 37.445 38.487 -0.026 0.000 0.968 50 N HN 1.151 nan 8.380 nan 0.000 0.547 51 G N -0.976 107.805 108.800 -0.032 0.000 2.812 51 G HA2 -0.361 3.597 3.960 -0.004 0.000 0.219 51 G HA3 -0.361 3.597 3.960 -0.004 0.000 0.219 51 G C -0.167 174.713 174.900 -0.032 0.000 1.275 51 G CA 0.447 45.531 45.100 -0.026 0.000 0.769 51 G HN 0.936 nan 8.290 nan 0.000 0.527 52 E N 1.277 121.456 120.200 -0.035 0.000 2.354 52 E HA 0.532 4.879 4.350 -0.004 0.000 0.269 52 E C -0.092 176.477 176.600 -0.051 0.000 1.036 52 E CA -0.653 55.726 56.400 -0.035 0.000 0.876 52 E CB 1.928 31.610 29.700 -0.030 0.000 1.009 52 E HN 0.275 nan 8.360 nan 0.000 0.416 53 V N 4.561 124.448 119.914 -0.045 0.000 2.455 53 V HA -0.052 4.066 4.120 -0.004 0.000 0.273 53 V C 1.165 177.225 176.094 -0.056 0.000 1.045 53 V CA -0.236 62.030 62.300 -0.057 0.000 0.976 53 V CB 1.127 32.928 31.823 -0.038 0.000 0.993 53 V HN 0.733 nan 8.190 nan 0.000 0.475 54 V N 5.489 125.355 119.914 -0.081 0.000 2.407 54 V HA 0.038 4.155 4.120 -0.004 0.000 0.245 54 V C 0.848 176.916 176.094 -0.042 0.000 1.041 54 V CA 1.801 64.061 62.300 -0.067 0.000 1.040 54 V CB -0.658 31.108 31.823 -0.095 0.000 0.671 54 V HN 1.075 nan 8.190 nan 0.000 0.455 55 R N -0.882 119.593 120.500 -0.042 0.000 2.780 55 R HA 0.521 4.859 4.340 -0.004 0.000 0.280 55 R C -1.745 174.564 176.300 0.015 0.000 1.016 55 R CA -0.973 55.124 56.100 -0.005 0.000 0.854 55 R CB 1.179 31.488 30.300 0.014 0.000 1.293 55 R HN -0.015 nan 8.270 nan 0.000 0.483 56 K N 0.888 121.311 120.400 0.038 0.000 2.371 56 K HA 0.613 4.930 4.320 -0.004 0.000 0.251 56 K C -0.956 175.688 176.600 0.073 0.000 0.934 56 K CA -1.063 55.261 56.287 0.061 0.000 0.798 56 K CB 2.804 35.328 32.500 0.040 0.000 1.204 56 K HN 0.507 nan 8.250 nan 0.000 0.427 57 V N -1.894 118.078 119.914 0.096 0.000 2.962 57 V HA 0.573 4.690 4.120 -0.004 0.000 0.313 57 V C 0.805 176.927 176.094 0.048 0.000 1.099 57 V CA -0.568 61.776 62.300 0.072 0.000 0.971 57 V CB 1.556 33.433 31.823 0.090 0.000 1.028 57 V HN 0.868 nan 8.190 nan 0.000 0.430 58 G N 2.049 110.866 108.800 0.028 0.000 2.402 58 G HA2 0.231 4.188 3.960 -0.004 0.000 0.216 58 G HA3 0.231 4.188 3.960 -0.004 0.000 0.216 58 G C 0.585 175.488 174.900 0.006 0.000 1.162 58 G CA 1.084 46.194 45.100 0.016 0.000 0.777 58 G HN 1.587 nan 8.290 nan 0.000 0.539 59 S N -2.514 113.184 115.700 -0.004 0.000 2.596 59 S HA 0.651 5.119 4.470 -0.004 0.000 0.270 59 S C -1.588 172.978 174.600 -0.057 0.000 1.155 59 S CA -0.608 57.574 58.200 -0.030 0.000 0.827 59 S CB 2.442 65.624 63.200 -0.029 0.000 1.130 59 S HN 0.850 nan 8.310 nan 0.000 0.467 60 V N 0.938 120.783 119.914 -0.115 0.000 2.924 60 V HA 0.651 4.769 4.120 -0.004 0.000 0.300 60 V C -1.716 174.263 176.094 -0.192 0.000 1.227 60 V CA -0.483 61.708 62.300 -0.182 0.000 0.954 60 V CB 1.937 33.536 31.823 -0.373 0.000 1.055 60 V HN 1.033 nan 8.190 nan 0.000 0.429 61 V N 7.797 127.624 119.914 -0.146 0.000 2.370 61 V HA 0.559 4.676 4.120 -0.004 0.000 0.283 61 V C -0.033 175.982 176.094 -0.131 0.000 1.023 61 V CA -0.311 61.921 62.300 -0.113 0.000 0.857 61 V CB 1.435 33.220 31.823 -0.063 0.000 0.985 61 V HN 0.692 nan 8.190 nan 0.000 0.443 62 I N 5.351 125.841 120.570 -0.134 0.000 2.404 62 I HA 0.484 4.651 4.170 -0.004 0.000 0.293 62 I C 0.365 176.456 176.117 -0.043 0.000 0.992 62 I CA -0.745 60.488 61.300 -0.112 0.000 1.149 62 I CB 1.433 39.337 38.000 -0.159 0.000 1.315 62 I HN 0.399 nan 8.210 nan 0.000 0.446 63 R N 4.011 124.498 120.500 -0.021 0.000 2.401 63 R HA 0.117 4.455 4.340 -0.004 0.000 0.299 63 R C 1.242 177.547 176.300 0.010 0.000 1.064 63 R CA 0.077 56.175 56.100 -0.004 0.000 1.000 63 R CB 0.971 31.267 30.300 -0.006 0.000 0.973 63 R HN 0.958 nan 8.270 nan 0.000 0.438 64 G N 2.824 111.642 108.800 0.030 0.000 2.503 64 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.221 64 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.221 64 G C 1.130 176.050 174.900 0.033 0.000 1.131 64 G CA 0.816 45.945 45.100 0.047 0.000 0.756 64 G HN 0.656 nan 8.290 nan 0.000 0.572 65 D N 0.674 121.087 120.400 0.020 0.000 2.133 65 D HA -0.165 4.472 4.640 -0.004 0.000 0.195 65 D C 2.611 178.918 176.300 0.012 0.000 0.997 65 D CA 2.036 56.044 54.000 0.013 0.000 0.840 65 D CB -0.352 40.447 40.800 -0.001 0.000 0.947 65 D HN 0.430 nan 8.370 nan 0.000 0.452 66 T N -1.739 112.821 114.554 0.010 0.000 3.148 66 T HA 0.102 4.450 4.350 -0.004 0.000 0.253 66 T C 0.939 175.639 174.700 -0.001 0.000 1.134 66 T CA -0.260 61.844 62.100 0.008 0.000 1.051 66 T CB -0.020 68.857 68.868 0.016 0.000 0.959 66 T HN -0.154 nan 8.240 nan 0.000 0.525 67 V N 2.397 122.312 119.914 0.001 0.000 2.455 67 V HA 0.174 4.291 4.120 -0.004 0.000 0.273 67 V C 1.441 177.527 176.094 -0.015 0.000 1.045 67 V CA -0.260 62.030 62.300 -0.016 0.000 0.976 67 V CB 1.217 33.040 31.823 0.000 0.000 0.993 67 V HN 0.236 nan 8.190 nan 0.000 0.475 68 V N 5.366 125.238 119.914 -0.070 0.000 2.492 68 V HA 0.219 4.337 4.120 -0.004 0.000 0.241 68 V C 0.300 176.465 176.094 0.118 0.000 1.041 68 V CA 1.334 63.629 62.300 -0.009 0.000 1.057 68 V CB -0.107 31.672 31.823 -0.073 0.000 0.711 68 V HN 0.877 nan 8.190 nan 0.000 0.468 69 F N -2.888 117.072 119.950 0.018 0.000 2.858 69 F HA 0.767 5.292 4.527 -0.003 0.000 0.319 69 F C -1.531 174.276 175.800 0.012 0.000 1.166 69 F CA -1.534 56.471 58.000 0.008 0.000 0.899 69 F CB 1.193 40.195 39.000 0.004 0.000 1.332 69 F HN -0.331 nan 8.300 nan 0.000 0.461 70 V N 1.710 121.861 119.914 0.395 0.000 2.686 70 V HA 0.807 4.925 4.120 -0.004 0.000 0.306 70 V C -0.881 175.367 176.094 0.257 0.000 1.065 70 V CA -0.166 62.282 62.300 0.246 0.000 0.894 70 V CB 1.502 33.380 31.823 0.091 0.000 1.004 70 V HN 1.190 nan 8.190 nan 0.000 0.424 71 S N 4.544 120.382 115.700 0.229 0.000 2.536 71 S HA 0.788 5.256 4.470 -0.004 0.000 0.271 71 S C -3.005 171.651 174.600 0.093 0.000 1.134 71 S CA -1.393 56.887 58.200 0.133 0.000 0.897 71 S CB 2.778 66.048 63.200 0.116 0.000 1.094 71 S HN 0.377 nan 8.310 nan 0.000 0.473 72 P HA 0.335 nan 4.420 nan 0.000 0.287 72 P C 0.054 177.385 177.300 0.052 0.000 1.282 72 P CA 0.446 63.573 63.100 0.044 0.000 0.804 72 P CB 0.228 31.945 31.700 0.027 0.000 1.323 73 A N -2.689 120.156 122.820 0.041 0.000 2.716 73 A HA 0.259 4.577 4.320 -0.004 0.000 0.206 73 A C -2.008 175.594 177.584 0.031 0.000 1.811 73 A CA -0.494 51.567 52.037 0.041 0.000 1.537 73 A CB -2.035 16.996 19.000 0.051 0.000 0.975 73 A HN 0.367 nan 8.150 nan 0.000 0.698 74 P HA 0.000 nan 4.420 nan 0.000 0.216 74 P CA 0.000 63.112 63.100 0.021 0.000 0.800 74 P CB 0.000 31.710 31.700 0.016 0.000 0.726