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 1i5l_1_N 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 0.000 177.292 177.300 -0.014 0.000 0.000 3 P CA 0.000 63.092 63.100 -0.013 0.000 0.000 3 P CB 0.000 31.694 31.700 -0.010 0.000 0.000 4 R N 0.843 121.332 120.500 -0.019 0.000 2.658 4 R HA 0.333 4.673 4.340 0.000 0.000 0.287 4 R C -2.372 173.908 176.300 -0.033 0.000 1.209 4 R CA -0.989 55.099 56.100 -0.020 0.000 1.046 4 R CB 1.107 31.398 30.300 -0.015 0.000 1.247 4 R HN -0.200 nan 8.270 nan 0.000 0.405 5 P HA -0.275 nan 4.420 nan 0.000 0.216 5 P C 0.980 178.226 177.300 -0.089 0.000 1.167 5 P CA 1.543 64.613 63.100 -0.050 0.000 0.933 5 P CB 0.127 31.805 31.700 -0.036 0.000 0.793 6 L N -0.990 120.177 121.223 -0.093 0.000 2.081 6 L HA -0.220 4.121 4.340 0.000 0.000 0.212 6 L C 1.993 178.750 176.870 -0.187 0.000 1.080 6 L CA 1.551 56.292 54.840 -0.166 0.000 0.754 6 L CB -0.992 41.022 42.059 -0.075 0.000 0.893 6 L HN 0.048 nan 8.230 nan 0.000 0.433 7 D N -0.387 119.960 120.400 -0.088 0.000 2.144 7 D HA -0.135 4.505 4.640 0.000 0.000 0.199 7 D C 2.307 178.562 176.300 -0.076 0.000 0.984 7 D CA 1.096 55.062 54.000 -0.056 0.000 0.834 7 D CB -0.113 40.673 40.800 -0.023 0.000 0.955 7 D HN 0.172 nan 8.370 nan 0.000 0.465 8 V N 1.268 121.131 119.914 -0.085 0.000 2.407 8 V HA -0.204 3.916 4.120 0.000 0.000 0.248 8 V C 2.656 178.687 176.094 -0.105 0.000 1.055 8 V CA 0.998 63.254 62.300 -0.073 0.000 1.049 8 V CB -0.460 31.327 31.823 -0.059 0.000 0.662 8 V HN 0.183 nan 8.190 nan 0.000 0.455 9 L N 0.293 121.396 121.223 -0.199 0.000 1.994 9 L HA -0.204 4.136 4.340 0.000 0.000 0.208 9 L C 2.632 179.371 176.870 -0.219 0.000 1.071 9 L CA 1.980 56.650 54.840 -0.283 0.000 0.745 9 L CB -0.888 40.808 42.059 -0.605 0.000 0.892 9 L HN 0.421 nan 8.230 nan 0.000 0.431 10 N N 1.029 119.593 118.700 -0.227 0.000 2.094 10 N HA -0.280 4.460 4.740 0.000 0.000 0.191 10 N C 1.943 177.483 175.510 0.049 0.000 1.023 10 N CA 1.652 54.733 53.050 0.052 0.000 0.857 10 N CB -0.107 38.444 38.487 0.107 0.000 1.013 10 N HN 0.227 nan 8.380 nan 0.000 0.426 11 R N -0.036 120.465 120.500 0.002 0.000 2.357 11 R HA 0.083 4.423 4.340 0.000 0.000 0.202 11 R C 0.642 176.949 176.300 0.011 0.000 1.047 11 R CA 0.774 56.879 56.100 0.008 0.000 1.034 11 R CB 0.089 30.386 30.300 -0.005 0.000 0.875 11 R HN 0.078 nan 8.270 nan 0.000 0.473 12 S N -0.141 115.565 115.700 0.011 0.000 2.593 12 S HA 0.229 4.699 4.470 0.000 0.000 0.236 12 S C 0.059 174.684 174.600 0.040 0.000 0.991 12 S CA -0.526 57.684 58.200 0.018 0.000 0.963 12 S CB 0.381 63.583 63.200 0.004 0.000 0.865 12 S HN 0.165 nan 8.310 nan 0.000 0.488 13 L N 2.081 123.342 121.223 0.063 0.000 2.483 13 L HA 0.113 4.454 4.340 0.000 0.000 0.276 13 L C 0.842 177.741 176.870 0.049 0.000 1.213 13 L CA 0.296 55.183 54.840 0.078 0.000 0.843 13 L CB 0.206 42.323 42.059 0.096 0.000 1.107 13 L HN 0.266 nan 8.230 nan 0.000 0.487 14 K N -0.714 119.713 120.400 0.044 0.000 3.349 14 K HA -0.207 4.113 4.320 0.000 0.000 0.310 14 K C -0.052 176.565 176.600 0.028 0.000 1.267 14 K CA 0.950 57.255 56.287 0.031 0.000 0.920 14 K CB -1.517 30.998 32.500 0.025 0.000 1.240 14 K HN 0.754 nan 8.250 nan 0.000 0.453 15 S N -0.010 115.709 115.700 0.032 0.000 2.607 15 S HA 0.669 5.139 4.470 0.000 0.000 0.303 15 S C -2.633 171.986 174.600 0.032 0.000 1.086 15 S CA -1.648 56.569 58.200 0.029 0.000 0.995 15 S CB 2.456 65.671 63.200 0.026 0.000 1.084 15 S HN -0.085 nan 8.310 nan 0.000 0.507 16 P HA 0.359 nan 4.420 nan 0.000 0.271 16 P C -0.212 177.113 177.300 0.042 0.000 1.218 16 P CA -0.262 62.860 63.100 0.037 0.000 0.780 16 P CB 1.010 32.731 31.700 0.034 0.000 0.901 17 V N -0.004 119.940 119.914 0.051 0.000 3.080 17 V HA 0.678 4.798 4.120 0.000 0.000 0.311 17 V C -0.921 175.217 176.094 0.073 0.000 1.389 17 V CA -1.079 61.256 62.300 0.060 0.000 1.049 17 V CB 1.799 33.655 31.823 0.056 0.000 1.078 17 V HN 0.343 nan 8.190 nan 0.000 0.468 18 I N 0.609 121.232 120.570 0.088 0.000 2.548 18 I HA 0.601 4.771 4.170 0.000 0.000 0.287 18 I C -1.147 175.005 176.117 0.059 0.000 1.103 18 I CA -0.718 60.634 61.300 0.087 0.000 1.049 18 I CB 2.117 40.186 38.000 0.114 0.000 1.232 18 I HN 0.478 nan 8.210 nan 0.000 0.429 19 V N 5.191 125.117 119.914 0.021 0.000 2.581 19 V HA 0.596 4.716 4.120 0.000 0.000 0.303 19 V C -0.253 175.729 176.094 -0.187 0.000 1.041 19 V CA -0.755 61.510 62.300 -0.057 0.000 0.907 19 V CB 2.087 33.915 31.823 0.009 0.000 0.994 19 V HN 0.751 nan 8.190 nan 0.000 0.442 20 R N 4.369 124.609 120.500 -0.433 0.000 2.435 20 R HA 0.618 4.958 4.340 0.000 0.000 0.308 20 R C -1.365 174.765 176.300 -0.284 0.000 0.975 20 R CA -0.316 55.479 56.100 -0.507 0.000 0.867 20 R CB 0.460 30.038 30.300 -1.204 0.000 1.171 20 R HN 0.681 nan 8.270 nan 0.000 0.470 21 L N 2.985 124.136 121.223 -0.120 0.000 2.454 21 L HA 0.468 4.808 4.340 0.000 0.000 0.256 21 L C 0.723 177.568 176.870 -0.041 0.000 1.136 21 L CA -1.087 53.726 54.840 -0.046 0.000 0.804 21 L CB 0.620 42.695 42.059 0.027 0.000 1.181 21 L HN 0.535 nan 8.230 nan 0.000 0.469 22 K N 0.175 120.566 120.400 -0.014 0.000 2.156 22 K HA 0.181 4.501 4.320 0.000 0.000 0.242 22 K C 1.033 177.630 176.600 -0.005 0.000 1.033 22 K CA 0.578 56.862 56.287 -0.005 0.000 0.878 22 K CB 0.113 32.616 32.500 0.004 0.000 1.057 22 K HN 0.882 nan 8.250 nan 0.000 0.505 23 G N -0.366 108.433 108.800 -0.002 0.000 2.779 23 G HA2 -0.365 3.595 3.960 0.000 0.000 0.230 23 G HA3 -0.365 3.595 3.960 0.000 0.000 0.230 23 G C 0.812 175.705 174.900 -0.011 0.000 1.243 23 G CA 0.953 46.050 45.100 -0.004 0.000 0.769 23 G HN 1.134 nan 8.290 nan 0.000 0.516 24 G N -1.036 107.751 108.800 -0.021 0.000 3.033 24 G HA2 -0.012 3.948 3.960 0.000 0.000 0.208 24 G HA3 -0.012 3.948 3.960 0.000 0.000 0.208 24 G C 0.466 175.336 174.900 -0.049 0.000 1.006 24 G CA 0.770 45.852 45.100 -0.030 0.000 0.808 24 G HN 0.879 nan 8.290 nan 0.000 0.499 25 R N 0.973 121.440 120.500 -0.055 0.000 2.652 25 R HA 0.598 4.938 4.340 0.000 0.000 0.272 25 R C 0.002 176.244 176.300 -0.097 0.000 1.162 25 R CA 0.444 56.488 56.100 -0.093 0.000 1.199 25 R CB 0.233 30.461 30.300 -0.121 0.000 1.166 25 R HN 0.596 nan 8.270 nan 0.000 0.597 26 E N 0.203 120.313 120.200 -0.149 0.000 2.388 26 E HA 0.224 4.574 4.350 0.000 0.000 0.289 26 E C -1.446 175.076 176.600 -0.131 0.000 0.944 26 E CA -0.601 55.746 56.400 -0.088 0.000 0.792 26 E CB 0.727 30.369 29.700 -0.097 0.000 1.239 26 E HN 0.192 nan 8.360 nan 0.000 0.412 27 F N 1.275 121.192 119.950 -0.055 0.000 2.370 27 F HA 0.554 5.081 4.527 0.000 0.000 0.319 27 F C 0.813 176.600 175.800 -0.023 0.000 1.129 27 F CA -0.440 57.541 58.000 -0.032 0.000 1.109 27 F CB 1.222 40.208 39.000 -0.024 0.000 1.262 27 F HN 0.266 nan 8.300 nan 0.000 0.534 28 R N 0.592 121.212 120.500 0.201 0.000 2.515 28 R HA 0.650 4.990 4.340 0.000 0.000 0.291 28 R C -0.517 175.857 176.300 0.122 0.000 1.046 28 R CA -0.733 55.438 56.100 0.118 0.000 0.914 28 R CB 1.838 32.175 30.300 0.061 0.000 1.191 28 R HN 0.914 nan 8.270 nan 0.000 0.435 29 G N 0.459 109.315 108.800 0.094 0.000 2.341 29 G HA2 0.112 4.072 3.960 0.000 0.000 0.299 29 G HA3 0.112 4.072 3.960 0.000 0.000 0.299 29 G C -1.327 173.605 174.900 0.052 0.000 1.274 29 G CA -0.590 44.554 45.100 0.074 0.000 0.853 29 G HN 0.252 nan 8.290 nan 0.000 0.493 30 T N 1.378 115.956 114.554 0.040 0.000 2.729 30 T HA 0.376 4.726 4.350 0.000 0.000 0.296 30 T C 0.237 174.955 174.700 0.030 0.000 0.928 30 T CA -0.139 61.981 62.100 0.033 0.000 1.045 30 T CB 1.069 69.954 68.868 0.028 0.000 0.902 30 T HN 0.606 nan 8.240 nan 0.000 0.500 31 L N 4.018 125.263 121.223 0.038 0.000 2.638 31 L HA 0.156 4.496 4.340 0.000 0.000 0.273 31 L C 0.870 177.772 176.870 0.054 0.000 1.147 31 L CA 0.454 55.323 54.840 0.049 0.000 0.941 31 L CB -0.032 42.063 42.059 0.061 0.000 1.251 31 L HN 0.588 nan 8.230 nan 0.000 0.479 32 D N 2.478 122.902 120.400 0.039 0.000 2.366 32 D HA 0.297 4.937 4.640 0.000 0.000 0.205 32 D C 0.579 176.892 176.300 0.021 0.000 1.022 32 D CA 0.972 54.987 54.000 0.025 0.000 0.868 32 D CB 0.531 41.333 40.800 0.004 0.000 0.953 32 D HN 0.679 nan 8.370 nan 0.000 0.514 33 G N -1.576 107.251 108.800 0.046 0.000 2.430 33 G HA2 0.473 4.433 3.960 0.000 0.000 0.300 33 G HA3 0.473 4.433 3.960 0.000 0.000 0.300 33 G C -1.829 173.122 174.900 0.085 0.000 1.330 33 G CA -0.359 44.730 45.100 -0.017 0.000 0.813 33 G HN 0.167 nan 8.290 nan 0.000 0.487 34 Y N -1.637 118.654 120.300 -0.014 0.000 2.891 34 Y HA 0.712 5.262 4.550 0.000 0.000 0.361 34 Y C -1.563 174.328 175.900 -0.015 0.000 1.255 34 Y CA -0.756 57.336 58.100 -0.013 0.000 1.103 34 Y CB 0.781 39.236 38.460 -0.010 0.000 1.454 34 Y HN 1.041 nan 8.280 nan 0.000 0.449 35 D N -0.602 119.907 120.400 0.181 0.000 2.665 35 D HA 0.307 4.947 4.640 0.000 0.000 0.287 35 D C 0.134 176.491 176.300 0.096 0.000 1.266 35 D CA -0.661 53.373 54.000 0.057 0.000 0.830 35 D CB 1.174 41.962 40.800 -0.019 0.000 1.356 35 D HN 0.712 nan 8.370 nan 0.000 0.437 36 I N 0.364 120.901 120.570 -0.054 0.000 2.147 36 I HA -0.329 3.841 4.170 0.000 0.000 0.245 36 I C 1.442 177.461 176.117 -0.163 0.000 1.059 36 I CA 2.023 63.230 61.300 -0.155 0.000 1.320 36 I CB -0.481 37.323 38.000 -0.326 0.000 1.021 36 I HN 0.473 nan 8.210 nan 0.000 0.415 37 H N -0.440 118.660 119.070 0.050 0.000 2.555 37 H HA 0.096 4.652 4.556 0.000 0.000 0.269 37 H C 1.487 176.839 175.328 0.041 0.000 0.988 37 H CA 0.942 57.011 56.048 0.036 0.000 1.178 37 H CB -0.263 29.513 29.762 0.023 0.000 1.373 37 H HN 0.444 nan 8.280 nan 0.000 0.588 38 M N 0.595 120.277 119.600 0.137 0.000 2.943 38 M HA -0.186 4.294 4.480 0.000 0.000 0.224 38 M C -1.040 175.324 176.300 0.107 0.000 0.515 38 M CA -0.033 55.335 55.300 0.112 0.000 0.796 38 M CB -0.756 31.885 32.600 0.070 0.000 2.885 38 M HN 0.127 nan 8.290 nan 0.000 0.509 39 N N 1.506 120.278 118.700 0.120 0.000 2.518 39 N HA 0.602 5.342 4.740 0.000 0.000 0.266 39 N C -0.375 175.179 175.510 0.073 0.000 1.196 39 N CA 0.288 53.382 53.050 0.075 0.000 0.947 39 N CB 0.745 39.273 38.487 0.069 0.000 1.098 39 N HN 0.433 nan 8.380 nan 0.000 0.450 40 L N 0.300 121.538 121.223 0.026 0.000 2.286 40 L HA 0.704 5.044 4.340 0.000 0.000 0.265 40 L C -0.387 176.469 176.870 -0.024 0.000 1.012 40 L CA -1.167 53.689 54.840 0.026 0.000 0.818 40 L CB 1.669 43.729 42.059 0.001 0.000 1.337 40 L HN 0.036 nan 8.230 nan 0.000 0.438 41 V N 2.205 122.109 119.914 -0.017 0.000 2.569 41 V HA 0.470 4.590 4.120 0.000 0.000 0.301 41 V C -0.572 175.499 176.094 -0.038 0.000 1.044 41 V CA -0.306 61.969 62.300 -0.042 0.000 0.874 41 V CB 2.093 33.900 31.823 -0.028 0.000 1.002 41 V HN 0.459 nan 8.190 nan 0.000 0.424 42 L N 5.546 126.727 121.223 -0.070 0.000 2.365 42 L HA 0.675 5.015 4.340 0.000 0.000 0.273 42 L C -0.785 176.072 176.870 -0.021 0.000 1.000 42 L CA -0.566 54.249 54.840 -0.043 0.000 0.819 42 L CB 2.109 44.126 42.059 -0.070 0.000 1.284 42 L HN 0.392 nan 8.230 nan 0.000 0.418 43 L N 1.392 122.617 121.223 0.005 0.000 2.331 43 L HA 0.443 4.783 4.340 0.000 0.000 0.275 43 L C -0.549 176.339 176.870 0.030 0.000 1.022 43 L CA -0.817 54.031 54.840 0.013 0.000 0.812 43 L CB 1.493 43.559 42.059 0.011 0.000 1.257 43 L HN 0.606 nan 8.230 nan 0.000 0.435 44 D N 1.201 121.621 120.400 0.034 0.000 2.890 44 D HA -0.097 4.543 4.640 0.000 0.000 0.226 44 D C -0.299 176.037 176.300 0.060 0.000 1.207 44 D CA 1.069 55.094 54.000 0.042 0.000 0.764 44 D CB -0.424 40.395 40.800 0.031 0.000 0.948 44 D HN 0.702 nan 8.370 nan 0.000 0.404 45 A N 0.989 123.864 122.820 0.091 0.000 2.309 45 A HA 0.823 5.143 4.320 0.000 0.000 0.317 45 A C -0.020 177.650 177.584 0.144 0.000 1.134 45 A CA -0.685 51.440 52.037 0.146 0.000 0.866 45 A CB 1.587 20.728 19.000 0.236 0.000 1.329 45 A HN 0.172 nan 8.150 nan 0.000 0.477 46 E N -0.177 120.098 120.200 0.126 0.000 2.340 46 E HA 0.415 4.766 4.350 0.000 0.000 0.273 46 E C -1.365 175.131 176.600 -0.174 0.000 0.891 46 E CA -0.615 55.788 56.400 0.005 0.000 0.757 46 E CB 2.463 32.154 29.700 -0.015 0.000 1.231 46 E HN 0.670 nan 8.360 nan 0.000 0.439 47 E N 2.578 122.571 120.200 -0.345 0.000 2.175 47 E HA 0.426 4.776 4.350 0.000 0.000 0.278 47 E C -1.081 175.312 176.600 -0.345 0.000 0.969 47 E CA -0.383 55.614 56.400 -0.671 0.000 0.796 47 E CB 0.879 30.177 29.700 -0.670 0.000 1.104 47 E HN 0.366 nan 8.360 nan 0.000 0.395 48 I N 3.445 123.829 120.570 -0.310 0.000 2.545 48 I HA 0.292 4.462 4.170 0.000 0.000 0.292 48 I C -0.591 175.440 176.117 -0.143 0.000 1.040 48 I CA -0.783 60.414 61.300 -0.171 0.000 1.068 48 I CB 2.114 40.046 38.000 -0.113 0.000 1.251 48 I HN 0.494 nan 8.210 nan 0.000 0.424 49 Q N 5.216 124.956 119.800 -0.100 0.000 2.304 49 Q HA 0.238 4.578 4.340 0.000 0.000 0.270 49 Q C 0.124 176.095 176.000 -0.049 0.000 1.035 49 Q CA -0.478 55.280 55.803 -0.075 0.000 0.781 49 Q CB 1.487 30.182 28.738 -0.072 0.000 1.261 49 Q HN 0.689 nan 8.270 nan 0.000 0.444 50 N N 2.394 121.072 118.700 -0.036 0.000 2.644 50 N HA -0.298 4.442 4.740 0.000 0.000 0.248 50 N C 0.405 175.902 175.510 -0.020 0.000 1.150 50 N CA 2.112 55.149 53.050 -0.022 0.000 0.727 50 N CB -0.899 37.577 38.487 -0.019 0.000 1.091 50 N HN 1.066 nan 8.380 nan 0.000 0.556 51 G N -1.164 107.620 108.800 -0.026 0.000 2.253 51 G HA2 -0.254 3.706 3.960 0.000 0.000 0.209 51 G HA3 -0.254 3.706 3.960 0.000 0.000 0.209 51 G C -0.262 174.622 174.900 -0.027 0.000 0.997 51 G CA 0.349 45.436 45.100 -0.022 0.000 0.640 51 G HN 0.641 nan 8.290 nan 0.000 0.496 52 E N 0.777 120.955 120.200 -0.035 0.000 2.166 52 E HA 0.559 4.909 4.350 0.000 0.000 0.275 52 E C 0.221 176.788 176.600 -0.054 0.000 0.941 52 E CA -0.735 55.643 56.400 -0.038 0.000 0.784 52 E CB 1.739 31.420 29.700 -0.032 0.000 1.115 52 E HN 0.084 nan 8.360 nan 0.000 0.399 53 V N 5.525 125.408 119.914 -0.051 0.000 2.485 53 V HA -0.042 4.078 4.120 0.000 0.000 0.287 53 V C 1.140 177.193 176.094 -0.068 0.000 1.022 53 V CA 0.284 62.544 62.300 -0.067 0.000 1.067 53 V CB 0.814 32.608 31.823 -0.049 0.000 0.967 53 V HN 0.696 nan 8.190 nan 0.000 0.479 54 V N 2.688 122.545 119.914 -0.094 0.000 3.621 54 V HA 0.465 4.585 4.120 0.000 0.000 0.285 54 V C 0.556 176.607 176.094 -0.072 0.000 1.346 54 V CA 0.275 62.527 62.300 -0.080 0.000 1.104 54 V CB -0.785 30.983 31.823 -0.092 0.000 0.913 54 V HN 0.906 nan 8.190 nan 0.000 0.432 55 R N -0.116 120.337 120.500 -0.079 0.000 3.231 55 R HA 0.391 4.731 4.340 0.000 0.000 0.279 55 R C -1.926 174.354 176.300 -0.033 0.000 0.990 55 R CA -0.583 55.489 56.100 -0.047 0.000 0.879 55 R CB 1.042 31.320 30.300 -0.036 0.000 1.289 55 R HN 0.259 nan 8.270 nan 0.000 0.529 56 K N 1.521 121.923 120.400 0.004 0.000 2.375 56 K HA 0.687 5.007 4.320 0.000 0.000 0.249 56 K C -1.317 175.315 176.600 0.055 0.000 0.942 56 K CA -0.883 55.421 56.287 0.029 0.000 0.806 56 K CB 2.601 35.112 32.500 0.019 0.000 1.227 56 K HN 0.401 nan 8.250 nan 0.000 0.430 57 V N -1.861 118.100 119.914 0.078 0.000 2.969 57 V HA 0.453 4.573 4.120 0.000 0.000 0.304 57 V C 0.672 176.802 176.094 0.059 0.000 1.192 57 V CA -0.749 61.596 62.300 0.075 0.000 0.962 57 V CB 1.395 33.284 31.823 0.110 0.000 1.045 57 V HN 0.856 nan 8.190 nan 0.000 0.428 58 G N 2.339 111.162 108.800 0.039 0.000 2.442 58 G HA2 0.234 4.194 3.960 0.000 0.000 0.219 58 G HA3 0.234 4.194 3.960 0.000 0.000 0.219 58 G C 0.596 175.510 174.900 0.023 0.000 1.141 58 G CA 1.337 46.453 45.100 0.027 0.000 0.763 58 G HN 1.875 nan 8.290 nan 0.000 0.554 59 S N -2.341 113.370 115.700 0.019 0.000 2.611 59 S HA 0.619 5.089 4.470 0.000 0.000 0.268 59 S C -1.192 173.395 174.600 -0.022 0.000 1.156 59 S CA -0.214 57.985 58.200 -0.002 0.000 0.817 59 S CB 1.894 65.089 63.200 -0.010 0.000 1.122 59 S HN 1.238 nan 8.310 nan 0.000 0.466 60 V N -2.081 117.790 119.914 -0.071 0.000 3.147 60 V HA 0.895 5.015 4.120 0.000 0.000 0.299 60 V C -1.330 174.679 176.094 -0.141 0.000 1.302 60 V CA -0.854 61.371 62.300 -0.125 0.000 1.015 60 V CB 1.276 32.938 31.823 -0.268 0.000 1.086 60 V HN 1.011 nan 8.190 nan 0.000 0.437 61 V N 3.490 123.329 119.914 -0.125 0.000 2.444 61 V HA 0.564 4.684 4.120 0.000 0.000 0.294 61 V C -0.330 175.690 176.094 -0.124 0.000 1.022 61 V CA -0.287 61.953 62.300 -0.100 0.000 0.850 61 V CB 1.506 33.295 31.823 -0.056 0.000 0.992 61 V HN 0.771 nan 8.190 nan 0.000 0.426 62 I N 5.209 125.699 120.570 -0.134 0.000 2.339 62 I HA 0.461 4.632 4.170 0.000 0.000 0.290 62 I C 0.572 176.655 176.117 -0.056 0.000 0.994 62 I CA -0.658 60.564 61.300 -0.129 0.000 1.191 62 I CB 1.111 38.997 38.000 -0.191 0.000 1.343 62 I HN 0.400 nan 8.210 nan 0.000 0.458 63 R N 3.991 124.469 120.500 -0.037 0.000 2.484 63 R HA 0.035 4.375 4.340 0.000 0.000 0.293 63 R C 1.253 177.553 176.300 -0.001 0.000 1.023 63 R CA 0.284 56.376 56.100 -0.014 0.000 1.037 63 R CB 0.872 31.163 30.300 -0.016 0.000 0.951 63 R HN 0.950 nan 8.270 nan 0.000 0.418 64 G N 2.570 111.384 108.800 0.024 0.000 2.469 64 G HA2 -0.323 3.637 3.960 0.000 0.000 0.219 64 G HA3 -0.323 3.637 3.960 0.000 0.000 0.219 64 G C 1.057 175.974 174.900 0.029 0.000 1.150 64 G CA 0.674 45.798 45.100 0.041 0.000 0.763 64 G HN 0.606 nan 8.290 nan 0.000 0.561 65 D N -0.228 120.184 120.400 0.019 0.000 2.357 65 D HA -0.063 4.577 4.640 0.000 0.000 0.216 65 D C 2.193 178.499 176.300 0.010 0.000 0.973 65 D CA 1.087 55.095 54.000 0.012 0.000 0.912 65 D CB -0.187 40.611 40.800 -0.003 0.000 0.900 65 D HN 0.257 nan 8.370 nan 0.000 0.501 66 T N -0.869 113.689 114.554 0.007 0.000 3.057 66 T HA 0.108 4.459 4.350 0.000 0.000 0.254 66 T C 0.592 175.293 174.700 0.003 0.000 1.094 66 T CA -0.143 61.961 62.100 0.006 0.000 1.088 66 T CB 0.593 69.465 68.868 0.007 0.000 0.934 66 T HN -0.142 nan 8.240 nan 0.000 0.497 67 V N 1.839 121.755 119.914 0.003 0.000 2.649 67 V HA 0.173 4.293 4.120 0.000 0.000 0.292 67 V C 1.199 177.296 176.094 0.005 0.000 1.055 67 V CA 0.027 62.322 62.300 -0.007 0.000 1.023 67 V CB 1.676 33.501 31.823 0.002 0.000 0.992 67 V HN 0.078 nan 8.190 nan 0.000 0.480 68 V N 3.733 123.634 119.914 -0.022 0.000 2.806 68 V HA 0.307 4.427 4.120 0.000 0.000 0.239 68 V C 0.091 176.284 176.094 0.166 0.000 1.113 68 V CA 0.835 63.160 62.300 0.043 0.000 1.137 68 V CB 0.330 32.161 31.823 0.012 0.000 0.865 68 V HN 0.846 nan 8.190 nan 0.000 0.482 69 F N -1.891 118.070 119.950 0.018 0.000 2.703 69 F HA 0.793 5.320 4.527 0.000 0.000 0.308 69 F C -1.629 174.179 175.800 0.013 0.000 1.126 69 F CA -1.559 56.447 58.000 0.011 0.000 0.959 69 F CB 1.121 40.125 39.000 0.008 0.000 1.297 69 F HN -0.293 nan 8.300 nan 0.000 0.441 70 V N 2.199 122.331 119.914 0.364 0.000 2.540 70 V HA 0.780 4.901 4.120 0.000 0.000 0.302 70 V C -0.737 175.506 176.094 0.248 0.000 1.035 70 V CA -0.460 61.977 62.300 0.228 0.000 0.873 70 V CB 1.389 33.265 31.823 0.087 0.000 0.992 70 V HN 1.019 nan 8.190 nan 0.000 0.428 71 S N 5.992 121.833 115.700 0.235 0.000 2.547 71 S HA 0.707 5.177 4.470 0.000 0.000 0.281 71 S C -2.941 171.718 174.600 0.099 0.000 1.118 71 S CA -1.296 56.992 58.200 0.147 0.000 0.947 71 S CB 2.530 65.831 63.200 0.168 0.000 1.053 71 S HN 0.575 nan 8.310 nan 0.000 0.482 72 P HA 0.406 nan 4.420 nan 0.000 0.274 72 P C -0.827 176.499 177.300 0.044 0.000 1.231 72 P CA -0.308 62.818 63.100 0.043 0.000 0.790 72 P CB 0.895 32.609 31.700 0.024 0.000 0.951 73 A N 0.000 122.844 122.820 0.040 0.000 0.000 73 A HA 0.000 4.320 4.320 0.000 0.000 0.000 73 A CA 0.000 52.059 52.037 0.037 0.000 0.000 73 A CB 0.000 19.025 19.000 0.041 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000