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_A 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 0.000 177.293 177.300 -0.012 0.000 0.000 3 P CA 0.000 63.094 63.100 -0.011 0.000 0.000 3 P CB 0.000 31.695 31.700 -0.009 0.000 0.000 4 R N 1.530 122.020 120.500 -0.017 0.000 2.560 4 R HA 0.242 4.582 4.340 0.000 0.000 0.267 4 R C -2.470 173.810 176.300 -0.033 0.000 1.150 4 R CA -1.242 54.846 56.100 -0.020 0.000 0.997 4 R CB 1.864 32.156 30.300 -0.014 0.000 1.250 4 R HN 0.001 nan 8.270 nan 0.000 0.433 5 P HA -0.172 nan 4.420 nan 0.000 0.214 5 P C 1.376 178.617 177.300 -0.099 0.000 1.172 5 P CA 1.334 64.400 63.100 -0.057 0.000 0.925 5 P CB 0.224 31.896 31.700 -0.046 0.000 0.793 6 L N -1.222 119.935 121.223 -0.110 0.000 2.263 6 L HA -0.228 4.113 4.340 0.000 0.000 0.216 6 L C 1.743 178.512 176.870 -0.168 0.000 1.111 6 L CA 1.474 56.198 54.840 -0.194 0.000 0.773 6 L CB -0.908 41.090 42.059 -0.101 0.000 0.906 6 L HN 0.010 nan 8.230 nan 0.000 0.439 7 D N -0.918 119.437 120.400 -0.075 0.000 2.183 7 D HA -0.114 4.526 4.640 0.000 0.000 0.203 7 D C 2.243 178.518 176.300 -0.043 0.000 0.969 7 D CA 0.675 54.655 54.000 -0.033 0.000 0.842 7 D CB 0.102 40.894 40.800 -0.013 0.000 0.957 7 D HN 0.027 nan 8.370 nan 0.000 0.484 8 V N 0.520 120.395 119.914 -0.064 0.000 2.453 8 V HA -0.139 3.982 4.120 0.000 0.000 0.247 8 V C 2.415 178.467 176.094 -0.070 0.000 1.048 8 V CA 0.904 63.173 62.300 -0.052 0.000 1.049 8 V CB -0.283 31.512 31.823 -0.046 0.000 0.672 8 V HN 0.259 nan 8.190 nan 0.000 0.457 9 L N 0.290 121.420 121.223 -0.155 0.000 1.989 9 L HA -0.231 4.109 4.340 0.000 0.000 0.211 9 L C 2.596 179.418 176.870 -0.081 0.000 1.071 9 L CA 2.049 56.766 54.840 -0.205 0.000 0.749 9 L CB -0.769 40.954 42.059 -0.559 0.000 0.890 9 L HN 0.430 nan 8.230 nan 0.000 0.431 10 N N 0.828 119.496 118.700 -0.054 0.000 2.192 10 N HA -0.217 4.523 4.740 0.000 0.000 0.188 10 N C 1.721 177.287 175.510 0.093 0.000 1.013 10 N CA 1.352 54.503 53.050 0.168 0.000 0.863 10 N CB -0.005 38.601 38.487 0.198 0.000 0.990 10 N HN 0.277 nan 8.380 nan 0.000 0.430 11 R N -0.495 120.027 120.500 0.038 0.000 2.323 11 R HA 0.149 4.490 4.340 0.000 0.000 0.198 11 R C 0.902 177.220 176.300 0.031 0.000 0.988 11 R CA 0.294 56.412 56.100 0.030 0.000 1.041 11 R CB 0.268 30.575 30.300 0.012 0.000 0.926 11 R HN 0.074 nan 8.270 nan 0.000 0.476 12 S N -0.190 115.534 115.700 0.040 0.000 2.666 12 S HA 0.229 4.700 4.470 0.000 0.000 0.239 12 S C 0.145 174.780 174.600 0.059 0.000 1.031 12 S CA -0.458 57.767 58.200 0.041 0.000 1.015 12 S CB 0.551 63.769 63.200 0.030 0.000 0.981 12 S HN 0.127 nan 8.310 nan 0.000 0.547 13 L N 2.630 123.901 121.223 0.080 0.000 2.559 13 L HA 0.139 4.479 4.340 0.000 0.000 0.274 13 L C 0.569 177.470 176.870 0.051 0.000 1.205 13 L CA 0.390 55.279 54.840 0.082 0.000 0.907 13 L CB 0.009 42.123 42.059 0.091 0.000 1.153 13 L HN 0.287 nan 8.230 nan 0.000 0.490 14 K N 0.098 120.524 120.400 0.043 0.000 3.399 14 K HA -0.141 4.179 4.320 0.000 0.000 0.298 14 K C -0.259 176.359 176.600 0.030 0.000 1.326 14 K CA 0.720 57.026 56.287 0.031 0.000 0.874 14 K CB -1.539 30.975 32.500 0.024 0.000 1.403 14 K HN 0.779 nan 8.250 nan 0.000 0.492 15 S N -0.297 115.425 115.700 0.035 0.000 2.599 15 S HA 0.715 5.185 4.470 0.000 0.000 0.287 15 S C -2.873 171.749 174.600 0.037 0.000 1.105 15 S CA -1.646 56.574 58.200 0.033 0.000 0.899 15 S CB 2.649 65.868 63.200 0.031 0.000 1.100 15 S HN -0.082 nan 8.310 nan 0.000 0.482 16 P HA 0.349 nan 4.420 nan 0.000 0.271 16 P C -0.332 176.996 177.300 0.046 0.000 1.216 16 P CA -0.186 62.938 63.100 0.040 0.000 0.776 16 P CB 0.902 32.623 31.700 0.035 0.000 0.881 17 V N 0.641 120.587 119.914 0.053 0.000 3.202 17 V HA 0.668 4.788 4.120 0.000 0.000 0.306 17 V C -0.900 175.235 176.094 0.069 0.000 1.283 17 V CA -1.160 61.177 62.300 0.061 0.000 1.065 17 V CB 2.104 33.962 31.823 0.058 0.000 1.079 17 V HN 0.331 nan 8.190 nan 0.000 0.448 18 I N 1.133 121.750 120.570 0.079 0.000 2.466 18 I HA 0.647 4.817 4.170 0.000 0.000 0.289 18 I C -0.991 175.143 176.117 0.029 0.000 1.026 18 I CA -0.958 60.383 61.300 0.067 0.000 1.078 18 I CB 2.086 40.132 38.000 0.076 0.000 1.249 18 I HN 0.443 nan 8.210 nan 0.000 0.429 19 V N 5.984 125.906 119.914 0.014 0.000 2.417 19 V HA 0.465 4.585 4.120 0.000 0.000 0.291 19 V C -0.052 175.961 176.094 -0.135 0.000 1.024 19 V CA -0.663 61.604 62.300 -0.054 0.000 0.861 19 V CB 1.864 33.691 31.823 0.006 0.000 0.985 19 V HN 0.718 nan 8.190 nan 0.000 0.436 20 R N 5.154 125.422 120.500 -0.388 0.000 2.295 20 R HA 0.729 5.069 4.340 0.000 0.000 0.324 20 R C -1.357 174.807 176.300 -0.227 0.000 0.968 20 R CA -0.462 55.392 56.100 -0.411 0.000 0.837 20 R CB 0.886 30.657 30.300 -0.882 0.000 1.133 20 R HN 0.715 nan 8.270 nan 0.000 0.450 21 L N 3.977 125.145 121.223 -0.091 0.000 2.334 21 L HA 0.484 4.825 4.340 0.000 0.000 0.272 21 L C 0.090 176.944 176.870 -0.026 0.000 1.020 21 L CA -1.216 53.606 54.840 -0.030 0.000 0.812 21 L CB 1.621 43.703 42.059 0.038 0.000 1.264 21 L HN 0.670 nan 8.230 nan 0.000 0.439 22 K N 0.226 120.620 120.400 -0.009 0.000 2.336 22 K HA 0.402 4.722 4.320 0.000 0.000 0.262 22 K C 0.825 177.426 176.600 0.002 0.000 0.992 22 K CA 0.276 56.563 56.287 -0.000 0.000 0.927 22 K CB 0.448 32.952 32.500 0.007 0.000 0.956 22 K HN 0.791 nan 8.250 nan 0.000 0.495 23 G N 0.327 109.128 108.800 0.002 0.000 2.284 23 G HA2 -0.210 3.750 3.960 0.000 0.000 0.230 23 G HA3 -0.210 3.750 3.960 0.000 0.000 0.230 23 G C 0.768 175.665 174.900 -0.004 0.000 1.021 23 G CA 0.252 45.353 45.100 0.002 0.000 0.619 23 G HN 1.618 nan 8.290 nan 0.000 0.510 24 G N -0.291 108.502 108.800 -0.010 0.000 3.330 24 G HA2 -0.074 3.886 3.960 0.000 0.000 0.197 24 G HA3 -0.074 3.886 3.960 0.000 0.000 0.197 24 G C 0.420 175.299 174.900 -0.035 0.000 1.284 24 G CA 0.534 45.623 45.100 -0.018 0.000 0.921 24 G HN 0.929 nan 8.290 nan 0.000 0.466 25 R N 1.485 121.963 120.500 -0.037 0.000 2.734 25 R HA 0.540 4.880 4.340 0.000 0.000 0.266 25 R C -0.088 176.174 176.300 -0.064 0.000 1.044 25 R CA 0.503 56.565 56.100 -0.064 0.000 1.128 25 R CB 0.534 30.787 30.300 -0.078 0.000 1.010 25 R HN 0.496 nan 8.270 nan 0.000 0.461 26 E N 0.400 120.533 120.200 -0.112 0.000 2.339 26 E HA 0.453 4.803 4.350 0.000 0.000 0.262 26 E C -1.258 175.260 176.600 -0.137 0.000 0.934 26 E CA -0.725 55.628 56.400 -0.079 0.000 0.802 26 E CB 1.574 31.223 29.700 -0.086 0.000 1.275 26 E HN 0.249 nan 8.360 nan 0.000 0.427 27 F N 0.328 120.239 119.950 -0.065 0.000 2.569 27 F HA 0.457 4.982 4.527 -0.003 0.000 0.312 27 F C -0.375 175.407 175.800 -0.030 0.000 1.109 27 F CA -0.658 57.318 58.000 -0.040 0.000 0.919 27 F CB 1.953 40.931 39.000 -0.035 0.000 1.211 27 F HN 0.078 nan 8.300 nan 0.000 0.446 28 R N 1.967 122.567 120.500 0.167 0.000 2.513 28 R HA 0.823 5.163 4.340 0.000 0.000 0.301 28 R C -0.387 175.984 176.300 0.118 0.000 0.968 28 R CA -0.896 55.267 56.100 0.106 0.000 0.872 28 R CB 2.022 32.350 30.300 0.047 0.000 1.177 28 R HN 0.884 nan 8.270 nan 0.000 0.444 29 G N 0.306 109.163 108.800 0.095 0.000 2.340 29 G HA2 0.106 4.067 3.960 0.000 0.000 0.299 29 G HA3 0.106 4.067 3.960 0.000 0.000 0.299 29 G C -1.334 173.600 174.900 0.057 0.000 1.291 29 G CA -0.591 44.555 45.100 0.077 0.000 0.841 29 G HN 0.314 nan 8.290 nan 0.000 0.500 30 T N 1.111 115.692 114.554 0.046 0.000 2.743 30 T HA 0.422 4.772 4.350 0.000 0.000 0.293 30 T C 0.146 174.868 174.700 0.036 0.000 0.945 30 T CA -0.125 61.998 62.100 0.038 0.000 1.030 30 T CB 0.899 69.786 68.868 0.031 0.000 0.912 30 T HN 0.638 nan 8.240 nan 0.000 0.483 31 L N 4.008 125.257 121.223 0.043 0.000 2.477 31 L HA 0.242 4.582 4.340 0.000 0.000 0.272 31 L C 0.738 177.638 176.870 0.049 0.000 1.157 31 L CA 0.608 55.479 54.840 0.052 0.000 0.889 31 L CB 0.587 42.689 42.059 0.073 0.000 1.158 31 L HN 0.634 nan 8.230 nan 0.000 0.473 32 D N 2.451 122.873 120.400 0.037 0.000 2.490 32 D HA 0.314 4.954 4.640 0.000 0.000 0.244 32 D C 0.458 176.762 176.300 0.007 0.000 0.979 32 D CA 0.947 54.957 54.000 0.017 0.000 0.924 32 D CB 0.578 41.378 40.800 0.000 0.000 1.075 32 D HN 0.685 nan 8.370 nan 0.000 0.488 33 G N -1.902 106.904 108.800 0.010 0.000 2.721 33 G HA2 0.553 4.513 3.960 0.000 0.000 0.296 33 G HA3 0.553 4.513 3.960 0.000 0.000 0.296 33 G C -1.837 173.084 174.900 0.034 0.000 1.383 33 G CA -0.389 44.673 45.100 -0.063 0.000 0.788 33 G HN 0.209 nan 8.290 nan 0.000 0.500 34 Y N -1.265 119.029 120.300 -0.010 0.000 2.732 34 Y HA 0.661 5.211 4.550 -0.000 0.000 0.342 34 Y C -1.646 174.250 175.900 -0.007 0.000 1.203 34 Y CA -1.284 56.812 58.100 -0.007 0.000 1.092 34 Y CB 0.798 39.256 38.460 -0.004 0.000 1.345 34 Y HN 0.871 nan 8.280 nan 0.000 0.458 35 D N 0.913 121.472 120.400 0.265 0.000 2.732 35 D HA 0.359 4.999 4.640 0.000 0.000 0.292 35 D C 1.069 177.466 176.300 0.162 0.000 1.135 35 D CA -0.414 53.676 54.000 0.151 0.000 1.071 35 D CB 0.585 41.405 40.800 0.034 0.000 1.457 35 D HN 0.869 nan 8.370 nan 0.000 0.547 36 I N -2.183 118.393 120.570 0.009 0.000 2.315 36 I HA -0.249 3.921 4.170 0.000 0.000 0.251 36 I C 1.076 177.161 176.117 -0.055 0.000 1.125 36 I CA 1.241 62.503 61.300 -0.064 0.000 1.392 36 I CB -0.717 37.165 38.000 -0.196 0.000 1.065 36 I HN 0.270 nan 8.210 nan 0.000 0.424 37 H N 1.153 120.254 119.070 0.051 0.000 2.553 37 H HA 0.159 4.716 4.556 0.001 0.000 0.269 37 H C 1.422 176.772 175.328 0.037 0.000 1.011 37 H CA 0.526 56.594 56.048 0.033 0.000 1.150 37 H CB -0.026 29.750 29.762 0.023 0.000 1.339 37 H HN 0.463 nan 8.280 nan 0.000 0.604 38 M N 0.511 120.201 119.600 0.149 0.000 2.682 38 M HA -0.242 4.238 4.480 0.000 0.000 0.196 38 M C -0.956 175.407 176.300 0.106 0.000 0.542 38 M CA 0.142 55.507 55.300 0.108 0.000 0.593 38 M CB -0.693 31.941 32.600 0.056 0.000 2.183 38 M HN 0.141 nan 8.290 nan 0.000 0.663 39 N N 1.356 120.133 118.700 0.129 0.000 2.453 39 N HA 0.536 5.276 4.740 0.000 0.000 0.253 39 N C -0.437 175.121 175.510 0.080 0.000 1.252 39 N CA 0.366 53.463 53.050 0.078 0.000 0.917 39 N CB 0.610 39.143 38.487 0.076 0.000 1.117 39 N HN 0.452 nan 8.380 nan 0.000 0.442 40 L N 0.309 121.547 121.223 0.024 0.000 2.333 40 L HA 0.633 4.973 4.340 0.000 0.000 0.263 40 L C -0.517 176.338 176.870 -0.025 0.000 1.014 40 L CA -1.120 53.735 54.840 0.026 0.000 0.820 40 L CB 2.020 44.076 42.059 -0.004 0.000 1.352 40 L HN 0.036 nan 8.230 nan 0.000 0.421 41 V N 2.727 122.634 119.914 -0.012 0.000 2.531 41 V HA 0.510 4.630 4.120 0.000 0.000 0.301 41 V C -0.362 175.714 176.094 -0.031 0.000 1.034 41 V CA -0.349 61.929 62.300 -0.036 0.000 0.865 41 V CB 2.133 33.941 31.823 -0.025 0.000 0.995 41 V HN 0.470 nan 8.190 nan 0.000 0.424 42 L N 5.381 126.572 121.223 -0.054 0.000 2.342 42 L HA 0.667 5.007 4.340 0.000 0.000 0.271 42 L C -0.920 175.949 176.870 -0.003 0.000 1.008 42 L CA -0.686 54.139 54.840 -0.025 0.000 0.818 42 L CB 2.256 44.291 42.059 -0.041 0.000 1.296 42 L HN 0.377 nan 8.230 nan 0.000 0.427 43 L N 1.636 122.869 121.223 0.017 0.000 2.341 43 L HA 0.391 4.731 4.340 0.000 0.000 0.278 43 L C -1.002 175.890 176.870 0.035 0.000 1.005 43 L CA -0.623 54.230 54.840 0.021 0.000 0.818 43 L CB 1.731 43.800 42.059 0.016 0.000 1.259 43 L HN 0.644 nan 8.230 nan 0.000 0.418 44 D N 2.091 122.514 120.400 0.039 0.000 3.133 44 D HA -0.095 4.545 4.640 0.000 0.000 0.239 44 D C -0.416 175.922 176.300 0.062 0.000 1.136 44 D CA 1.119 55.145 54.000 0.043 0.000 0.898 44 D CB -0.293 40.527 40.800 0.032 0.000 0.959 44 D HN 0.678 nan 8.370 nan 0.000 0.415 45 A N 1.426 124.302 122.820 0.092 0.000 2.384 45 A HA 0.796 5.116 4.320 0.000 0.000 0.312 45 A C -0.204 177.457 177.584 0.129 0.000 1.113 45 A CA -0.738 51.386 52.037 0.145 0.000 0.779 45 A CB 1.624 20.771 19.000 0.245 0.000 1.307 45 A HN 0.180 nan 8.150 nan 0.000 0.436 46 E N 0.418 120.673 120.200 0.091 0.000 2.248 46 E HA 0.354 4.704 4.350 0.000 0.000 0.267 46 E C -1.228 175.217 176.600 -0.258 0.000 0.877 46 E CA -0.555 55.821 56.400 -0.040 0.000 0.759 46 E CB 2.459 32.135 29.700 -0.040 0.000 1.182 46 E HN 0.671 nan 8.360 nan 0.000 0.418 47 E N 4.533 124.472 120.200 -0.436 0.000 2.046 47 E HA 0.197 4.548 4.350 0.000 0.000 0.279 47 E C -0.582 175.777 176.600 -0.401 0.000 0.989 47 E CA -0.410 55.513 56.400 -0.796 0.000 0.798 47 E CB 0.385 29.637 29.700 -0.746 0.000 1.086 47 E HN 0.439 nan 8.360 nan 0.000 0.399 48 I N 1.541 121.915 120.570 -0.326 0.000 2.385 48 I HA 0.420 4.590 4.170 0.000 0.000 0.294 48 I C -0.330 175.695 176.117 -0.153 0.000 0.988 48 I CA -0.861 60.330 61.300 -0.181 0.000 1.265 48 I CB 1.355 39.285 38.000 -0.116 0.000 1.388 48 I HN 0.438 nan 8.210 nan 0.000 0.480 49 Q N 4.714 124.449 119.800 -0.108 0.000 2.304 49 Q HA 0.332 4.672 4.340 0.000 0.000 0.270 49 Q C -0.439 175.529 176.000 -0.053 0.000 1.035 49 Q CA -0.536 55.219 55.803 -0.080 0.000 0.781 49 Q CB 1.491 30.182 28.738 -0.078 0.000 1.261 49 Q HN 0.872 nan 8.270 nan 0.000 0.444 50 N N 2.773 121.449 118.700 -0.041 0.000 2.661 50 N HA -0.318 4.423 4.740 0.000 0.000 0.249 50 N C 0.409 175.904 175.510 -0.025 0.000 1.142 50 N CA 0.653 53.687 53.050 -0.027 0.000 0.727 50 N CB -0.697 37.777 38.487 -0.023 0.000 1.099 50 N HN 1.019 nan 8.380 nan 0.000 0.558 51 G N -0.747 108.035 108.800 -0.031 0.000 2.176 51 G HA2 -0.273 3.688 3.960 0.000 0.000 0.232 51 G HA3 -0.273 3.688 3.960 0.000 0.000 0.232 51 G C -0.361 174.521 174.900 -0.030 0.000 0.986 51 G CA 0.298 45.383 45.100 -0.026 0.000 0.643 51 G HN 0.504 nan 8.290 nan 0.000 0.522 52 E N 0.111 120.288 120.200 -0.039 0.000 2.171 52 E HA 0.505 4.856 4.350 0.000 0.000 0.271 52 E C 0.142 176.709 176.600 -0.055 0.000 0.916 52 E CA -0.989 55.387 56.400 -0.039 0.000 0.774 52 E CB 2.632 32.312 29.700 -0.035 0.000 1.128 52 E HN 0.069 nan 8.360 nan 0.000 0.403 53 V N 3.983 123.868 119.914 -0.050 0.000 2.475 53 V HA -0.079 4.041 4.120 0.000 0.000 0.292 53 V C 0.822 176.876 176.094 -0.067 0.000 1.003 53 V CA 0.562 62.825 62.300 -0.062 0.000 1.120 53 V CB 0.555 32.352 31.823 -0.044 0.000 0.937 53 V HN 0.626 nan 8.190 nan 0.000 0.476 54 V N 5.481 125.338 119.914 -0.095 0.000 3.621 54 V HA 0.315 4.435 4.120 0.000 0.000 0.285 54 V C 0.662 176.706 176.094 -0.084 0.000 1.346 54 V CA 0.376 62.623 62.300 -0.088 0.000 1.104 54 V CB -0.416 31.343 31.823 -0.106 0.000 0.913 54 V HN 0.911 nan 8.190 nan 0.000 0.432 55 R N 0.318 120.764 120.500 -0.090 0.000 3.964 55 R HA 0.239 4.579 4.340 0.000 0.000 0.244 55 R C -1.704 174.569 176.300 -0.046 0.000 1.004 55 R CA -0.476 55.587 56.100 -0.061 0.000 1.148 55 R CB 1.072 31.334 30.300 -0.063 0.000 1.234 55 R HN 0.118 nan 8.270 nan 0.000 0.567 56 K N 2.647 123.042 120.400 -0.009 0.000 2.259 56 K HA 0.632 4.952 4.320 0.000 0.000 0.252 56 K C -0.912 175.712 176.600 0.041 0.000 0.936 56 K CA -0.874 55.423 56.287 0.016 0.000 0.810 56 K CB 2.352 34.858 32.500 0.011 0.000 1.143 56 K HN 0.383 nan 8.250 nan 0.000 0.427 57 V N -1.578 118.377 119.914 0.068 0.000 2.971 57 V HA 0.481 4.602 4.120 0.000 0.000 0.309 57 V C 0.722 176.851 176.094 0.058 0.000 1.130 57 V CA -0.719 61.623 62.300 0.070 0.000 0.964 57 V CB 1.522 33.410 31.823 0.107 0.000 1.029 57 V HN 0.852 nan 8.190 nan 0.000 0.427 58 G N 1.923 110.747 108.800 0.040 0.000 2.448 58 G HA2 0.312 4.272 3.960 0.000 0.000 0.219 58 G HA3 0.312 4.272 3.960 0.000 0.000 0.219 58 G C 0.549 175.466 174.900 0.028 0.000 1.127 58 G CA 1.096 46.214 45.100 0.029 0.000 0.766 58 G HN 1.987 nan 8.290 nan 0.000 0.552 59 S N -2.378 113.341 115.700 0.031 0.000 2.680 59 S HA 0.454 4.924 4.470 0.000 0.000 0.284 59 S C -1.232 173.367 174.600 -0.002 0.000 1.055 59 S CA -0.403 57.806 58.200 0.014 0.000 0.849 59 S CB 1.344 64.545 63.200 0.002 0.000 1.068 59 S HN 1.148 nan 8.310 nan 0.000 0.453 60 V N -1.349 118.537 119.914 -0.047 0.000 3.049 60 V HA 0.935 5.055 4.120 0.000 0.000 0.309 60 V C -0.879 175.138 176.094 -0.129 0.000 1.148 60 V CA -0.934 61.304 62.300 -0.102 0.000 0.990 60 V CB 1.659 33.345 31.823 -0.228 0.000 1.039 60 V HN 1.006 nan 8.190 nan 0.000 0.430 61 V N 4.070 123.916 119.914 -0.114 0.000 2.313 61 V HA 0.479 4.599 4.120 0.000 0.000 0.278 61 V C -0.148 175.870 176.094 -0.126 0.000 1.017 61 V CA -0.175 62.068 62.300 -0.096 0.000 0.823 61 V CB 1.112 32.903 31.823 -0.054 0.000 1.010 61 V HN 0.747 nan 8.190 nan 0.000 0.443 62 I N 5.696 126.170 120.570 -0.159 0.000 2.304 62 I HA 0.384 4.554 4.170 0.000 0.000 0.291 62 I C 0.799 176.867 176.117 -0.082 0.000 1.018 62 I CA -0.529 60.670 61.300 -0.168 0.000 1.260 62 I CB 0.704 38.551 38.000 -0.255 0.000 1.390 62 I HN 0.394 nan 8.210 nan 0.000 0.475 63 R N 4.457 124.921 120.500 -0.060 0.000 2.480 63 R HA -0.014 4.326 4.340 0.000 0.000 0.303 63 R C 1.288 177.576 176.300 -0.021 0.000 0.985 63 R CA 0.334 56.413 56.100 -0.035 0.000 1.051 63 R CB 0.623 30.901 30.300 -0.036 0.000 0.935 63 R HN 0.932 nan 8.270 nan 0.000 0.410 64 G N 2.798 111.601 108.800 0.005 0.000 2.476 64 G HA2 -0.352 3.608 3.960 0.000 0.000 0.218 64 G HA3 -0.352 3.608 3.960 0.000 0.000 0.218 64 G C 1.091 175.998 174.900 0.011 0.000 1.164 64 G CA 0.862 45.977 45.100 0.025 0.000 0.768 64 G HN 0.627 nan 8.290 nan 0.000 0.560 65 D N -0.238 120.160 120.400 -0.004 0.000 2.280 65 D HA -0.089 4.551 4.640 0.000 0.000 0.206 65 D C 2.139 178.437 176.300 -0.004 0.000 0.988 65 D CA 1.331 55.327 54.000 -0.008 0.000 0.886 65 D CB -0.235 40.547 40.800 -0.029 0.000 0.914 65 D HN 0.283 nan 8.370 nan 0.000 0.473 66 T N -0.755 113.795 114.554 -0.007 0.000 3.086 66 T HA 0.151 4.502 4.350 0.000 0.000 0.250 66 T C 0.440 175.137 174.700 -0.004 0.000 1.074 66 T CA -0.266 61.832 62.100 -0.004 0.000 0.988 66 T CB 0.624 69.490 68.868 -0.005 0.000 0.988 66 T HN -0.150 nan 8.240 nan 0.000 0.530 67 V N 1.251 121.163 119.914 -0.004 0.000 2.834 67 V HA 0.243 4.363 4.120 0.000 0.000 0.301 67 V C 1.106 177.203 176.094 0.006 0.000 1.066 67 V CA -0.044 62.251 62.300 -0.009 0.000 1.052 67 V CB 1.782 33.603 31.823 -0.002 0.000 1.021 67 V HN 0.058 nan 8.190 nan 0.000 0.480 68 V N 2.528 122.435 119.914 -0.010 0.000 2.840 68 V HA 0.358 4.478 4.120 0.000 0.000 0.234 68 V C -0.032 176.160 176.094 0.164 0.000 1.159 68 V CA 0.735 63.066 62.300 0.051 0.000 1.194 68 V CB 0.731 32.565 31.823 0.017 0.000 0.971 68 V HN 0.832 nan 8.190 nan 0.000 0.494 69 F N -1.308 118.650 119.950 0.014 0.000 2.678 69 F HA 0.827 5.356 4.527 0.003 0.000 0.308 69 F C -1.549 174.257 175.800 0.010 0.000 1.118 69 F CA -1.430 56.574 58.000 0.007 0.000 0.959 69 F CB 1.228 40.231 39.000 0.005 0.000 1.305 69 F HN -0.230 nan 8.300 nan 0.000 0.443 70 V N 2.398 122.534 119.914 0.370 0.000 2.540 70 V HA 0.807 4.927 4.120 0.000 0.000 0.302 70 V C -0.653 175.601 176.094 0.267 0.000 1.035 70 V CA -0.265 62.172 62.300 0.229 0.000 0.873 70 V CB 1.437 33.313 31.823 0.090 0.000 0.992 70 V HN 1.116 nan 8.190 nan 0.000 0.428 71 S N 4.332 120.177 115.700 0.241 0.000 2.541 71 S HA 0.820 5.290 4.470 0.000 0.000 0.280 71 S C -3.139 171.523 174.600 0.103 0.000 1.112 71 S CA -1.620 56.678 58.200 0.164 0.000 0.925 71 S CB 2.575 65.898 63.200 0.204 0.000 1.067 71 S HN 0.441 nan 8.310 nan 0.000 0.479 72 P HA 0.583 nan 4.420 nan 0.000 0.274 72 P C 0.286 177.614 177.300 0.047 0.000 1.256 72 P CA 0.649 63.777 63.100 0.047 0.000 0.795 72 P CB 0.303 32.021 31.700 0.030 0.000 1.038 73 A N 0.000 122.843 122.820 0.039 0.000 0.000 73 A HA 0.000 4.320 4.320 0.000 0.000 0.000 73 A CA 0.000 52.058 52.037 0.035 0.000 0.000 73 A CB 0.000 19.016 19.000 0.027 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000