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 2fm7_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHIREG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV RG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.295 177.300 -0.008 0.000 1.155 1 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 1 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 2 I N 1.360 121.925 120.570 -0.008 0.000 2.448 2 I HA 0.644 4.814 4.170 -0.001 0.000 0.281 2 I C -0.108 176.001 176.117 -0.015 0.000 1.027 2 I CA -0.660 60.633 61.300 -0.012 0.000 1.111 2 I CB 1.879 39.872 38.000 -0.011 0.000 1.236 2 I HN 0.482 nan 8.210 nan 0.000 0.452 3 A N 6.222 129.030 122.820 -0.020 0.000 2.274 3 A HA 0.483 4.802 4.320 -0.001 0.000 0.309 3 A C -0.390 177.169 177.584 -0.042 0.000 1.226 3 A CA -0.399 51.624 52.037 -0.024 0.000 0.853 3 A CB 0.946 19.933 19.000 -0.022 0.000 1.146 3 A HN 0.738 nan 8.150 nan 0.000 0.518 4 Q N 2.878 122.649 119.800 -0.049 0.000 2.314 4 Q HA 0.571 4.910 4.340 -0.001 0.000 0.259 4 Q C -1.442 174.486 176.000 -0.120 0.000 0.951 4 Q CA -0.314 55.428 55.803 -0.102 0.000 0.909 4 Q CB 0.695 29.367 28.738 -0.111 0.000 1.236 4 Q HN 0.723 nan 8.270 nan 0.000 0.444 5 I N 3.951 124.428 120.570 -0.155 0.000 2.330 5 I HA 0.247 4.416 4.170 -0.001 0.000 0.289 5 I C -0.654 175.339 176.117 -0.207 0.000 1.001 5 I CA -0.808 60.419 61.300 -0.122 0.000 1.193 5 I CB 1.131 39.087 38.000 -0.073 0.000 1.345 5 I HN 0.631 nan 8.210 nan 0.000 0.461 6 H N 6.764 125.782 119.070 -0.087 0.000 2.668 6 H HA 0.564 5.119 4.556 -0.001 0.000 0.303 6 H C -0.271 174.952 175.328 -0.175 0.000 1.074 6 H CA -0.211 55.758 56.048 -0.132 0.000 1.406 6 H CB 0.925 30.587 29.762 -0.168 0.000 1.442 6 H HN 0.516 nan 8.280 nan 0.000 0.482 7 I N -0.377 120.158 120.570 -0.057 0.000 2.828 7 I HA 0.532 4.701 4.170 -0.001 0.000 0.302 7 I C -0.486 175.577 176.117 -0.090 0.000 1.101 7 I CA -1.388 59.858 61.300 -0.091 0.000 1.031 7 I CB 2.160 40.127 38.000 -0.055 0.000 1.231 7 I HN 0.326 nan 8.210 nan 0.000 0.427 8 R N 3.018 123.467 120.500 -0.086 0.000 2.623 8 R HA 0.121 4.460 4.340 -0.001 0.000 0.271 8 R C -0.018 176.278 176.300 -0.007 0.000 1.043 8 R CA -0.278 55.808 56.100 -0.023 0.000 1.083 8 R CB 0.485 30.807 30.300 0.037 0.000 0.974 8 R HN 0.792 nan 8.270 nan 0.000 0.436 9 E N 0.555 120.756 120.200 0.002 0.000 2.408 9 E HA 0.234 4.583 4.350 -0.001 0.000 0.259 9 E C 0.385 176.985 176.600 0.000 0.000 1.110 9 E CA -0.080 56.318 56.400 -0.003 0.000 0.929 9 E CB 0.645 30.340 29.700 -0.007 0.000 0.971 9 E HN 0.752 nan 8.360 nan 0.000 0.438 10 G N 1.710 110.508 108.800 -0.003 0.000 2.161 10 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.140 10 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.140 10 G C -0.281 174.618 174.900 -0.002 0.000 1.040 10 G CA -0.418 44.681 45.100 -0.001 0.000 0.735 10 G HN 0.460 nan 8.290 nan 0.000 0.496 11 R N 0.535 121.032 120.500 -0.004 0.000 2.854 11 R HA 0.696 5.035 4.340 -0.001 0.000 0.271 11 R C 0.630 176.926 176.300 -0.006 0.000 0.996 11 R CA -0.099 55.998 56.100 -0.005 0.000 0.961 11 R CB 1.459 31.756 30.300 -0.006 0.000 1.182 11 R HN 0.374 nan 8.270 nan 0.000 0.479 12 S N 0.346 116.043 115.700 -0.005 0.000 2.572 12 S HA 0.018 4.487 4.470 -0.001 0.000 0.279 12 S C 0.289 174.885 174.600 -0.007 0.000 1.341 12 S CA -0.652 57.545 58.200 -0.005 0.000 1.043 12 S CB 0.825 64.022 63.200 -0.004 0.000 0.887 12 S HN 0.502 nan 8.310 nan 0.000 0.516 13 D N 1.893 122.289 120.400 -0.007 0.000 2.116 13 D HA -0.136 4.503 4.640 -0.001 0.000 0.193 13 D C 1.758 178.053 176.300 -0.008 0.000 0.998 13 D CA 1.850 55.845 54.000 -0.008 0.000 0.836 13 D CB -0.433 40.363 40.800 -0.007 0.000 0.951 13 D HN 0.766 nan 8.370 nan 0.000 0.449 14 E N 0.560 120.756 120.200 -0.006 0.000 2.065 14 E HA -0.228 4.122 4.350 -0.001 0.000 0.201 14 E C 2.050 178.646 176.600 -0.007 0.000 1.016 14 E CA 1.221 57.617 56.400 -0.006 0.000 0.818 14 E CB -0.262 29.436 29.700 -0.005 0.000 0.749 14 E HN 0.369 nan 8.360 nan 0.000 0.453 15 Q N 0.202 119.998 119.800 -0.007 0.000 2.079 15 Q HA -0.172 4.167 4.340 -0.001 0.000 0.200 15 Q C 1.844 177.838 176.000 -0.009 0.000 0.974 15 Q CA 1.416 57.215 55.803 -0.007 0.000 0.840 15 Q CB 0.050 28.785 28.738 -0.006 0.000 0.898 15 Q HN 0.059 nan 8.270 nan 0.000 0.430 16 K N 0.301 120.694 120.400 -0.011 0.000 2.147 16 K HA -0.174 4.146 4.320 -0.001 0.000 0.205 16 K C 1.842 178.433 176.600 -0.016 0.000 1.049 16 K CA 1.393 57.670 56.287 -0.015 0.000 0.936 16 K CB 0.027 32.516 32.500 -0.017 0.000 0.722 16 K HN 0.239 nan 8.250 nan 0.000 0.446 17 E N -0.412 119.780 120.200 -0.013 0.000 2.152 17 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 17 E C 1.275 177.869 176.600 -0.011 0.000 0.983 17 E CA 1.186 57.578 56.400 -0.012 0.000 0.818 17 E CB 0.235 29.929 29.700 -0.010 0.000 0.758 17 E HN 0.215 nan 8.360 nan 0.000 0.467 18 T N 1.555 116.103 114.554 -0.009 0.000 2.737 18 T HA -0.149 4.200 4.350 -0.001 0.000 0.265 18 T C 1.784 176.478 174.700 -0.010 0.000 1.038 18 T CA 0.997 63.092 62.100 -0.008 0.000 1.144 18 T CB -0.267 68.597 68.868 -0.007 0.000 0.866 18 T HN 0.118 nan 8.240 nan 0.000 0.434 19 L N 1.315 122.531 121.223 -0.012 0.000 1.990 19 L HA -0.081 4.259 4.340 -0.001 0.000 0.213 19 L C 2.209 179.070 176.870 -0.015 0.000 1.072 19 L CA 1.662 56.494 54.840 -0.014 0.000 0.755 19 L CB -0.747 41.302 42.059 -0.017 0.000 0.889 19 L HN 0.268 nan 8.230 nan 0.000 0.432 20 I N -0.758 119.802 120.570 -0.018 0.000 2.113 20 I HA -0.397 3.773 4.170 -0.001 0.000 0.242 20 I C 2.795 178.903 176.117 -0.014 0.000 1.064 20 I CA 1.966 63.255 61.300 -0.018 0.000 1.320 20 I CB -0.396 37.592 38.000 -0.019 0.000 1.028 20 I HN 0.363 nan 8.210 nan 0.000 0.406 21 R N 0.761 121.254 120.500 -0.012 0.000 2.070 21 R HA -0.183 4.157 4.340 -0.001 0.000 0.233 21 R C 2.294 178.589 176.300 -0.008 0.000 1.137 21 R CA 1.529 57.623 56.100 -0.009 0.000 0.945 21 R CB -0.086 30.209 30.300 -0.008 0.000 0.845 21 R HN 0.292 nan 8.270 nan 0.000 0.430 22 E N 0.106 120.301 120.200 -0.008 0.000 2.058 22 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 22 E C 2.100 178.695 176.600 -0.007 0.000 0.997 22 E CA 1.393 57.789 56.400 -0.007 0.000 0.801 22 E CB -0.264 29.432 29.700 -0.006 0.000 0.746 22 E HN 0.231 nan 8.360 nan 0.000 0.450 23 V N 1.247 121.155 119.914 -0.009 0.000 2.307 23 V HA -0.204 3.916 4.120 -0.001 0.000 0.245 23 V C 2.464 178.552 176.094 -0.009 0.000 1.045 23 V CA 1.685 63.979 62.300 -0.010 0.000 1.024 23 V CB -0.478 31.337 31.823 -0.013 0.000 0.651 23 V HN 0.181 nan 8.190 nan 0.000 0.449 24 S N -0.568 115.126 115.700 -0.010 0.000 2.365 24 S HA -0.287 4.182 4.470 -0.001 0.000 0.225 24 S C 2.000 176.596 174.600 -0.007 0.000 1.039 24 S CA 2.007 60.201 58.200 -0.009 0.000 1.033 24 S CB -0.267 62.927 63.200 -0.010 0.000 0.887 24 S HN 0.662 nan 8.310 nan 0.000 0.447 25 E N 0.713 120.909 120.200 -0.006 0.000 2.106 25 E HA -0.033 4.316 4.350 -0.001 0.000 0.192 25 E C 2.177 178.775 176.600 -0.004 0.000 0.984 25 E CA 0.929 57.327 56.400 -0.005 0.000 0.806 25 E CB -0.241 29.456 29.700 -0.004 0.000 0.750 25 E HN 0.481 nan 8.360 nan 0.000 0.458 26 A N 0.516 123.333 122.820 -0.004 0.000 1.902 26 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 26 A C 2.134 179.716 177.584 -0.003 0.000 1.181 26 A CA 1.196 53.231 52.037 -0.003 0.000 0.623 26 A CB -0.587 18.412 19.000 -0.003 0.000 0.818 26 A HN 0.227 nan 8.150 nan 0.000 0.443 27 I N -0.658 119.909 120.570 -0.004 0.000 2.113 27 I HA -0.243 3.926 4.170 -0.001 0.000 0.238 27 I C 2.906 179.022 176.117 -0.003 0.000 1.070 27 I CA 1.644 62.941 61.300 -0.004 0.000 1.332 27 I CB -0.445 37.552 38.000 -0.005 0.000 1.044 27 I HN 0.457 nan 8.210 nan 0.000 0.402 28 S N 0.920 116.617 115.700 -0.004 0.000 2.365 28 S HA -0.297 4.172 4.470 -0.001 0.000 0.225 28 S C 2.286 176.885 174.600 -0.002 0.000 1.039 28 S CA 1.915 60.113 58.200 -0.003 0.000 1.033 28 S CB -0.383 62.815 63.200 -0.004 0.000 0.887 28 S HN 0.332 nan 8.310 nan 0.000 0.447 29 R N 0.573 121.072 120.500 -0.002 0.000 2.082 29 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 29 R C 2.513 178.813 176.300 -0.001 0.000 1.136 29 R CA 2.257 58.356 56.100 -0.002 0.000 0.935 29 R CB -0.689 29.610 30.300 -0.002 0.000 0.842 29 R HN 0.650 nan 8.270 nan 0.000 0.430 30 S N 0.233 115.933 115.700 -0.001 0.000 2.453 30 S HA -0.022 4.447 4.470 -0.001 0.000 0.231 30 S C 1.855 176.455 174.600 -0.000 0.000 1.005 30 S CA 0.693 58.893 58.200 -0.000 0.000 0.949 30 S CB -0.049 63.151 63.200 0.000 0.000 0.774 30 S HN 0.358 nan 8.310 nan 0.000 0.510 31 L N 1.084 122.307 121.223 -0.001 0.000 2.607 31 L HA 0.243 4.582 4.340 -0.001 0.000 0.228 31 L C 0.491 177.361 176.870 -0.001 0.000 1.123 31 L CA 0.285 55.125 54.840 -0.001 0.000 0.890 31 L CB -0.576 41.483 42.059 -0.001 0.000 1.103 31 L HN 0.236 nan 8.230 nan 0.000 0.468 32 D N 0.861 121.260 120.400 -0.001 0.000 2.723 32 D HA -0.175 4.465 4.640 -0.001 0.000 0.236 32 D C 0.040 176.339 176.300 -0.001 0.000 1.138 32 D CA 0.752 54.752 54.000 -0.001 0.000 0.676 32 D CB -0.337 40.462 40.800 -0.001 0.000 1.069 32 D HN 0.393 nan 8.370 nan 0.000 0.430 33 A N 0.119 122.938 122.820 -0.002 0.000 2.320 33 A HA 0.779 5.098 4.320 -0.001 0.000 0.334 33 A C -2.404 175.179 177.584 -0.002 0.000 1.147 33 A CA -1.341 50.694 52.037 -0.002 0.000 0.820 33 A CB 1.104 20.103 19.000 -0.002 0.000 1.218 33 A HN 0.140 nan 8.150 nan 0.000 0.482 34 P HA 0.097 nan 4.420 nan 0.000 0.268 34 P C 0.920 178.218 177.300 -0.004 0.000 1.205 34 P CA -0.234 62.864 63.100 -0.003 0.000 0.771 34 P CB 0.540 32.238 31.700 -0.003 0.000 0.858 35 L N 1.964 123.185 121.223 -0.004 0.000 2.083 35 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 35 L C 1.757 178.624 176.870 -0.005 0.000 1.083 35 L CA 1.944 56.781 54.840 -0.005 0.000 0.752 35 L CB -0.803 41.253 42.059 -0.005 0.000 0.899 35 L HN 0.449 nan 8.230 nan 0.000 0.433 36 T N -1.565 112.986 114.554 -0.005 0.000 2.822 36 T HA -0.176 4.174 4.350 -0.001 0.000 0.270 36 T C 1.810 176.507 174.700 -0.005 0.000 1.064 36 T CA 1.469 63.566 62.100 -0.005 0.000 1.131 36 T CB -0.400 68.466 68.868 -0.004 0.000 0.858 36 T HN 0.551 nan 8.240 nan 0.000 0.483 37 S N 0.478 116.175 115.700 -0.005 0.000 2.528 37 S HA 0.157 4.627 4.470 -0.001 0.000 0.219 37 S C 0.706 175.302 174.600 -0.006 0.000 0.985 37 S CA -0.475 57.721 58.200 -0.005 0.000 0.914 37 S CB -0.428 62.770 63.200 -0.004 0.000 0.776 37 S HN 0.300 nan 8.310 nan 0.000 0.526 38 V N 2.645 122.555 119.914 -0.007 0.000 2.432 38 V HA 0.426 4.545 4.120 -0.001 0.000 0.271 38 V C 0.257 176.345 176.094 -0.010 0.000 1.046 38 V CA -0.406 61.889 62.300 -0.008 0.000 0.945 38 V CB 0.322 32.141 31.823 -0.008 0.000 0.992 38 V HN 0.333 nan 8.190 nan 0.000 0.471 39 R N 3.225 123.718 120.500 -0.012 0.000 2.562 39 R HA 0.785 5.124 4.340 -0.001 0.000 0.298 39 R C -1.402 174.886 176.300 -0.020 0.000 0.961 39 R CA -0.595 55.495 56.100 -0.015 0.000 0.881 39 R CB 2.364 32.655 30.300 -0.015 0.000 1.159 39 R HN 0.556 nan 8.270 nan 0.000 0.450 40 V N 4.884 124.784 119.914 -0.024 0.000 2.531 40 V HA 0.484 4.603 4.120 -0.001 0.000 0.301 40 V C -0.389 175.680 176.094 -0.041 0.000 1.034 40 V CA -0.719 61.561 62.300 -0.032 0.000 0.865 40 V CB 1.945 33.750 31.823 -0.030 0.000 0.995 40 V HN 0.625 nan 8.190 nan 0.000 0.424 41 I N 5.399 125.935 120.570 -0.056 0.000 2.389 41 I HA 0.475 4.644 4.170 -0.001 0.000 0.288 41 I C -0.349 175.708 176.117 -0.101 0.000 0.999 41 I CA -0.263 60.995 61.300 -0.071 0.000 1.129 41 I CB 1.663 39.618 38.000 -0.076 0.000 1.288 41 I HN 0.432 nan 8.210 nan 0.000 0.444 42 I N 5.384 125.900 120.570 -0.091 0.000 2.396 42 I HA 0.311 4.480 4.170 -0.001 0.000 0.292 42 I C -0.087 175.949 176.117 -0.136 0.000 0.999 42 I CA -0.072 61.162 61.300 -0.110 0.000 1.310 42 I CB 1.401 39.358 38.000 -0.071 0.000 1.404 42 I HN 0.495 nan 8.210 nan 0.000 0.496 43 T N 5.352 119.785 114.554 -0.203 0.000 2.840 43 T HA 0.268 4.617 4.350 -0.001 0.000 0.287 43 T C -0.429 174.222 174.700 -0.082 0.000 0.991 43 T CA -0.649 61.344 62.100 -0.178 0.000 0.964 43 T CB 1.110 69.748 68.868 -0.384 0.000 0.954 43 T HN 0.476 nan 8.240 nan 0.000 0.438 44 E N 2.858 123.047 120.200 -0.019 0.000 2.301 44 E HA 0.382 4.731 4.350 -0.001 0.000 0.275 44 E C -0.420 176.210 176.600 0.049 0.000 1.030 44 E CA -0.411 55.991 56.400 0.003 0.000 0.852 44 E CB 1.063 30.762 29.700 -0.001 0.000 1.060 44 E HN 0.480 nan 8.360 nan 0.000 0.401 45 M N 2.504 122.125 119.600 0.034 0.000 2.066 45 M HA 0.334 4.813 4.480 -0.001 0.000 0.340 45 M C -0.166 176.164 176.300 0.051 0.000 1.053 45 M CA -0.607 54.735 55.300 0.069 0.000 0.983 45 M CB 1.612 34.212 32.600 -0.001 0.000 1.520 45 M HN 0.499 nan 8.290 nan 0.000 0.428 46 A N 3.398 126.231 122.820 0.023 0.000 2.448 46 A HA 0.166 4.485 4.320 -0.001 0.000 0.239 46 A C 0.999 178.514 177.584 -0.115 0.000 1.080 46 A CA -0.076 51.873 52.037 -0.146 0.000 0.779 46 A CB 0.397 19.115 19.000 -0.471 0.000 1.026 46 A HN 0.865 nan 8.150 nan 0.000 0.499 47 K N 0.996 121.330 120.400 -0.110 0.000 2.515 47 K HA -0.081 4.238 4.320 -0.001 0.000 0.196 47 K C 1.119 177.710 176.600 -0.014 0.000 1.038 47 K CA 1.193 57.463 56.287 -0.030 0.000 0.967 47 K CB 0.006 32.490 32.500 -0.026 0.000 0.780 47 K HN 0.767 nan 8.250 nan 0.000 0.483 48 G N -0.616 108.143 108.800 -0.068 0.000 3.839 48 G HA2 0.055 4.015 3.960 -0.001 0.000 0.286 48 G HA3 0.055 4.015 3.960 -0.001 0.000 0.286 48 G C 0.299 175.331 174.900 0.220 0.000 1.005 48 G CA -0.341 44.783 45.100 0.039 0.000 0.824 48 G HN 0.360 nan 8.290 nan 0.000 0.489 49 H N -0.988 118.136 119.070 0.090 0.000 2.672 49 H HA 0.308 4.863 4.556 -0.001 0.000 0.277 49 H C -0.895 174.542 175.328 0.181 0.000 1.074 49 H CA -0.478 55.630 56.048 0.100 0.000 1.173 49 H CB 1.032 30.843 29.762 0.081 0.000 1.558 49 H HN 0.232 nan 8.280 nan 0.000 0.539 50 F N 1.240 121.251 119.950 0.102 0.000 2.557 50 F HA 0.564 5.091 4.527 -0.000 0.000 0.316 50 F C -0.557 175.258 175.800 0.025 0.000 1.141 50 F CA -0.914 57.112 58.000 0.043 0.000 0.922 50 F CB 1.580 40.602 39.000 0.037 0.000 1.194 50 F HN -0.088 nan 8.300 nan 0.000 0.443 51 G N 6.208 114.756 108.800 -0.421 0.000 2.495 51 G HA2 0.660 4.620 3.960 -0.001 0.000 0.318 51 G HA3 0.660 4.620 3.960 -0.001 0.000 0.318 51 G C -1.724 172.828 174.900 -0.581 0.000 1.257 51 G CA -0.731 44.110 45.100 -0.432 0.000 0.962 51 G HN 0.637 nan 8.290 nan 0.000 0.483 52 I N 1.584 121.883 120.570 -0.452 0.000 2.410 52 I HA 0.438 4.608 4.170 -0.001 0.000 0.286 52 I C 1.014 177.033 176.117 -0.165 0.000 1.009 52 I CA -0.177 60.938 61.300 -0.308 0.000 1.111 52 I CB 1.911 39.735 38.000 -0.294 0.000 1.262 52 I HN 0.896 nan 8.210 nan 0.000 0.443 53 G N 4.203 112.936 108.800 -0.112 0.000 2.198 53 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.260 53 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.260 53 G C 0.998 175.858 174.900 -0.067 0.000 1.025 53 G CA 0.482 45.539 45.100 -0.072 0.000 0.769 53 G HN 1.484 nan 8.290 nan 0.000 0.507 54 G N -1.682 107.071 108.800 -0.079 0.000 2.199 54 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.254 54 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.254 54 G C 0.159 175.021 174.900 -0.063 0.000 0.982 54 G CA 1.142 46.205 45.100 -0.061 0.000 0.632 54 G HN 1.066 nan 8.290 nan 0.000 0.529 55 E N -0.219 119.933 120.200 -0.080 0.000 2.222 55 E HA 0.685 5.035 4.350 -0.001 0.000 0.267 55 E C 0.659 177.197 176.600 -0.104 0.000 0.963 55 E CA -0.989 55.368 56.400 -0.072 0.000 0.837 55 E CB 1.432 31.095 29.700 -0.062 0.000 1.183 55 E HN 0.227 nan 8.360 nan 0.000 0.403 56 L N 1.571 122.747 121.223 -0.077 0.000 2.483 56 L HA -0.004 4.336 4.340 -0.001 0.000 0.276 56 L C 1.300 178.098 176.870 -0.121 0.000 1.213 56 L CA 0.028 54.818 54.840 -0.084 0.000 0.843 56 L CB 0.452 42.492 42.059 -0.031 0.000 1.107 56 L HN 0.794 nan 8.230 nan 0.000 0.487 57 A N 1.797 124.518 122.820 -0.165 0.000 1.930 57 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 57 A C 2.243 179.813 177.584 -0.023 0.000 1.175 57 A CA 1.592 53.541 52.037 -0.147 0.000 0.627 57 A CB -0.444 18.454 19.000 -0.169 0.000 0.815 57 A HN 0.844 nan 8.150 nan 0.000 0.443 58 S N 0.414 116.119 115.700 0.009 0.000 2.392 58 S HA -0.243 4.226 4.470 -0.001 0.000 0.232 58 S C 1.788 176.391 174.600 0.005 0.000 1.041 58 S CA 1.964 60.176 58.200 0.021 0.000 1.026 58 S CB -0.262 62.949 63.200 0.017 0.000 0.845 58 S HN 0.704 nan 8.310 nan 0.000 0.465 59 K N 0.462 120.854 120.400 -0.013 0.000 2.211 59 K HA 0.088 4.407 4.320 -0.001 0.000 0.201 59 K C 1.817 178.405 176.600 -0.020 0.000 1.052 59 K CA 1.038 57.316 56.287 -0.016 0.000 0.973 59 K CB 0.032 32.518 32.500 -0.022 0.000 0.766 59 K HN 0.376 nan 8.250 nan 0.000 0.466 60 V N -1.364 118.532 119.914 -0.031 0.000 3.565 60 V HA 0.206 4.325 4.120 -0.001 0.000 0.260 60 V C 1.038 177.124 176.094 -0.014 0.000 1.231 60 V CA 0.001 62.283 62.300 -0.029 0.000 1.100 60 V CB -0.178 31.617 31.823 -0.047 0.000 0.807 60 V HN 0.181 nan 8.190 nan 0.000 0.454 61 R N 0.730 121.227 120.500 -0.005 0.000 4.021 61 R HA -0.164 4.175 4.340 -0.001 0.000 0.448 61 R C 0.492 176.811 176.300 0.031 0.000 0.916 61 R CA 1.722 57.834 56.100 0.019 0.000 1.618 61 R CB -1.505 28.806 30.300 0.018 0.000 2.271 61 R HN 1.110 nan 8.270 nan 0.000 0.507 62 G N 0.000 108.807 108.800 0.011 0.000 0.000 62 G HA2 0.000 3.959 3.960 -0.001 0.000 0.000 62 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 62 G CA 0.000 45.112 45.100 0.021 0.000 0.000 62 G HN 0.000 nan 8.290 nan 0.000 0.000