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_H 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 0.000 177.299 177.300 -0.002 0.000 0.000 3 P CA 0.000 63.097 63.100 -0.005 0.000 0.000 3 P CB 0.000 31.698 31.700 -0.003 0.000 0.000 4 R N 1.067 121.565 120.500 -0.002 0.000 2.549 4 R HA 0.375 4.715 4.340 -0.000 0.000 0.291 4 R C -2.384 173.914 176.300 -0.003 0.000 1.164 4 R CA -1.229 54.873 56.100 0.002 0.000 0.973 4 R CB 1.540 31.846 30.300 0.010 0.000 1.210 4 R HN -0.314 nan 8.270 nan 0.000 0.422 5 P HA -0.292 nan 4.420 nan 0.000 0.221 5 P C 1.110 178.393 177.300 -0.028 0.000 1.160 5 P CA 1.606 64.700 63.100 -0.011 0.000 0.933 5 P CB 0.142 31.844 31.700 0.003 0.000 0.793 6 L N -1.029 120.193 121.223 -0.001 0.000 2.081 6 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 6 L C 2.007 178.855 176.870 -0.037 0.000 1.080 6 L CA 1.606 56.451 54.840 0.008 0.000 0.754 6 L CB -0.962 41.165 42.059 0.113 0.000 0.893 6 L HN 0.063 nan 8.230 nan 0.000 0.433 7 D N -0.524 119.871 120.400 -0.008 0.000 2.144 7 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 7 D C 2.286 178.555 176.300 -0.051 0.000 0.978 7 D CA 1.097 55.091 54.000 -0.010 0.000 0.833 7 D CB -0.026 40.776 40.800 0.004 0.000 0.961 7 D HN 0.176 nan 8.370 nan 0.000 0.470 8 V N 1.254 121.130 119.914 -0.063 0.000 2.427 8 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 8 V C 2.672 178.694 176.094 -0.120 0.000 1.051 8 V CA 0.942 63.200 62.300 -0.070 0.000 1.048 8 V CB -0.431 31.358 31.823 -0.056 0.000 0.666 8 V HN 0.173 nan 8.190 nan 0.000 0.456 9 L N 0.334 121.435 121.223 -0.203 0.000 1.989 9 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 9 L C 2.650 179.303 176.870 -0.361 0.000 1.071 9 L CA 2.030 56.663 54.840 -0.345 0.000 0.749 9 L CB -0.845 40.841 42.059 -0.622 0.000 0.890 9 L HN 0.417 nan 8.230 nan 0.000 0.431 10 N N 1.008 119.497 118.700 -0.352 0.000 2.061 10 N HA -0.278 4.462 4.740 -0.000 0.000 0.193 10 N C 1.892 177.374 175.510 -0.047 0.000 1.030 10 N CA 1.593 54.575 53.050 -0.113 0.000 0.856 10 N CB -0.160 38.362 38.487 0.059 0.000 1.023 10 N HN 0.200 nan 8.380 nan 0.000 0.424 11 R N 0.024 120.493 120.500 -0.052 0.000 2.377 11 R HA 0.046 4.386 4.340 -0.000 0.000 0.207 11 R C 0.554 176.835 176.300 -0.031 0.000 1.075 11 R CA 0.884 56.967 56.100 -0.028 0.000 1.035 11 R CB 0.070 30.354 30.300 -0.027 0.000 0.857 11 R HN 0.153 nan 8.270 nan 0.000 0.475 12 S N -0.552 115.118 115.700 -0.051 0.000 2.666 12 S HA 0.201 4.671 4.470 -0.000 0.000 0.239 12 S C 0.193 174.781 174.600 -0.021 0.000 1.031 12 S CA -0.568 57.609 58.200 -0.038 0.000 1.015 12 S CB 0.443 63.611 63.200 -0.054 0.000 0.981 12 S HN 0.134 nan 8.310 nan 0.000 0.547 13 L N 2.478 123.696 121.223 -0.009 0.000 2.529 13 L HA 0.045 4.385 4.340 -0.000 0.000 0.287 13 L C 0.803 177.688 176.870 0.024 0.000 1.241 13 L CA 0.519 55.375 54.840 0.027 0.000 0.857 13 L CB 0.122 42.221 42.059 0.067 0.000 1.113 13 L HN 0.274 nan 8.230 nan 0.000 0.504 14 K N -0.728 119.689 120.400 0.028 0.000 3.472 14 K HA -0.188 4.132 4.320 -0.000 0.000 0.315 14 K C -0.069 176.542 176.600 0.018 0.000 1.320 14 K CA 0.929 57.230 56.287 0.023 0.000 0.962 14 K CB -1.491 31.022 32.500 0.022 0.000 1.251 14 K HN 0.770 nan 8.250 nan 0.000 0.443 15 S N 0.134 115.843 115.700 0.015 0.000 2.568 15 S HA 0.662 5.132 4.470 -0.000 0.000 0.302 15 S C -2.695 171.915 174.600 0.017 0.000 1.082 15 S CA -1.643 56.565 58.200 0.013 0.000 1.009 15 S CB 2.481 65.686 63.200 0.008 0.000 1.069 15 S HN -0.083 nan 8.310 nan 0.000 0.500 16 P HA 0.319 nan 4.420 nan 0.000 0.268 16 P C -0.342 176.976 177.300 0.031 0.000 1.205 16 P CA -0.181 62.936 63.100 0.028 0.000 0.771 16 P CB 0.863 32.579 31.700 0.027 0.000 0.858 17 V N 0.424 120.364 119.914 0.042 0.000 3.232 17 V HA 0.595 4.715 4.120 -0.000 0.000 0.303 17 V C -0.940 175.200 176.094 0.075 0.000 1.311 17 V CA -1.126 61.205 62.300 0.052 0.000 1.061 17 V CB 2.089 33.937 31.823 0.040 0.000 1.085 17 V HN 0.321 nan 8.190 nan 0.000 0.447 18 I N 1.747 122.377 120.570 0.101 0.000 2.382 18 I HA 0.526 4.696 4.170 -0.000 0.000 0.285 18 I C -0.835 175.356 176.117 0.123 0.000 1.007 18 I CA -0.874 60.501 61.300 0.125 0.000 1.142 18 I CB 1.905 40.002 38.000 0.162 0.000 1.289 18 I HN 0.468 nan 8.210 nan 0.000 0.453 19 V N 6.967 126.927 119.914 0.077 0.000 2.347 19 V HA 0.380 4.500 4.120 -0.000 0.000 0.280 19 V C 0.173 176.205 176.094 -0.104 0.000 1.021 19 V CA -0.616 61.686 62.300 0.003 0.000 0.847 19 V CB 1.515 33.352 31.823 0.024 0.000 0.990 19 V HN 0.697 nan 8.190 nan 0.000 0.444 20 R N 5.795 126.051 120.500 -0.407 0.000 2.428 20 R HA 0.752 5.092 4.340 -0.000 0.000 0.294 20 R C -1.300 174.807 176.300 -0.322 0.000 1.000 20 R CA -0.378 55.401 56.100 -0.534 0.000 0.960 20 R CB 0.969 30.479 30.300 -1.316 0.000 1.076 20 R HN 0.671 nan 8.270 nan 0.000 0.475 21 L N 2.729 123.848 121.223 -0.175 0.000 2.323 21 L HA 0.508 4.848 4.340 -0.000 0.000 0.265 21 L C -0.098 176.732 176.870 -0.067 0.000 1.012 21 L CA -1.411 53.378 54.840 -0.086 0.000 0.820 21 L CB 1.957 44.013 42.059 -0.005 0.000 1.334 21 L HN 0.642 nan 8.230 nan 0.000 0.427 22 K N 0.627 121.005 120.400 -0.037 0.000 2.451 22 K HA 0.285 4.605 4.320 -0.000 0.000 0.280 22 K C 0.695 177.286 176.600 -0.015 0.000 1.020 22 K CA 1.126 57.401 56.287 -0.020 0.000 1.008 22 K CB 0.517 33.012 32.500 -0.008 0.000 0.917 22 K HN 0.868 nan 8.250 nan 0.000 0.478 23 G N 1.751 110.543 108.800 -0.013 0.000 4.024 23 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.206 23 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.206 23 G C 0.627 175.517 174.900 -0.016 0.000 1.608 23 G CA 0.143 45.236 45.100 -0.011 0.000 1.221 23 G HN 0.843 nan 8.290 nan 0.000 0.623 24 G N -0.221 108.564 108.800 -0.025 0.000 4.234 24 G HA2 0.257 4.217 3.960 -0.000 0.000 0.206 24 G HA3 0.257 4.217 3.960 -0.000 0.000 0.206 24 G C 0.454 175.326 174.900 -0.048 0.000 1.204 24 G CA 0.586 45.667 45.100 -0.032 0.000 0.998 24 G HN 0.692 nan 8.290 nan 0.000 0.417 25 R N 1.313 121.784 120.500 -0.049 0.000 2.740 25 R HA 0.320 4.660 4.340 -0.000 0.000 0.263 25 R C -0.579 175.679 176.300 -0.069 0.000 0.997 25 R CA 0.811 56.867 56.100 -0.073 0.000 1.108 25 R CB 0.190 30.443 30.300 -0.079 0.000 0.969 25 R HN 0.442 nan 8.270 nan 0.000 0.431 26 E N 0.728 120.866 120.200 -0.104 0.000 2.367 26 E HA 0.386 4.735 4.350 -0.000 0.000 0.273 26 E C -1.257 175.294 176.600 -0.083 0.000 0.903 26 E CA -0.619 55.749 56.400 -0.054 0.000 0.764 26 E CB 1.745 31.410 29.700 -0.058 0.000 1.252 26 E HN 0.245 nan 8.360 nan 0.000 0.446 27 F N 0.676 120.598 119.950 -0.047 0.000 2.538 27 F HA 0.529 5.056 4.527 -0.000 0.000 0.325 27 F C 0.119 175.913 175.800 -0.011 0.000 1.066 27 F CA -0.671 57.315 58.000 -0.024 0.000 0.946 27 F CB 1.866 40.854 39.000 -0.021 0.000 1.199 27 F HN 0.068 nan 8.300 nan 0.000 0.473 28 R N 1.192 121.819 120.500 0.212 0.000 2.502 28 R HA 0.731 5.071 4.340 -0.000 0.000 0.300 28 R C -0.545 175.835 176.300 0.133 0.000 0.984 28 R CA -0.762 55.416 56.100 0.129 0.000 0.882 28 R CB 1.859 32.201 30.300 0.071 0.000 1.180 28 R HN 0.906 nan 8.270 nan 0.000 0.444 29 G N 0.460 109.320 108.800 0.100 0.000 2.428 29 G HA2 0.166 4.126 3.960 -0.000 0.000 0.304 29 G HA3 0.166 4.126 3.960 -0.000 0.000 0.304 29 G C -1.346 173.584 174.900 0.050 0.000 1.303 29 G CA -0.551 44.595 45.100 0.076 0.000 0.825 29 G HN 0.295 nan 8.290 nan 0.000 0.484 30 T N 1.409 115.985 114.554 0.038 0.000 2.743 30 T HA 0.364 4.714 4.350 -0.000 0.000 0.293 30 T C 0.213 174.927 174.700 0.023 0.000 0.945 30 T CA -0.250 61.867 62.100 0.028 0.000 1.030 30 T CB 1.333 70.216 68.868 0.026 0.000 0.912 30 T HN 0.633 nan 8.240 nan 0.000 0.483 31 L N 3.865 125.101 121.223 0.021 0.000 2.699 31 L HA 0.162 4.502 4.340 -0.000 0.000 0.283 31 L C 0.855 177.750 176.870 0.042 0.000 1.166 31 L CA 0.334 55.188 54.840 0.023 0.000 1.043 31 L CB -0.717 41.346 42.059 0.006 0.000 1.369 31 L HN 0.608 nan 8.230 nan 0.000 0.462 32 D N 2.222 122.647 120.400 0.042 0.000 2.249 32 D HA 0.222 4.862 4.640 -0.000 0.000 0.205 32 D C 0.686 177.032 176.300 0.076 0.000 0.962 32 D CA 1.088 55.117 54.000 0.048 0.000 0.860 32 D CB 0.449 41.266 40.800 0.027 0.000 0.955 32 D HN 0.652 nan 8.370 nan 0.000 0.505 33 G N -1.729 107.135 108.800 0.107 0.000 2.623 33 G HA2 0.514 4.474 3.960 -0.000 0.000 0.290 33 G HA3 0.514 4.474 3.960 -0.000 0.000 0.290 33 G C -1.779 173.264 174.900 0.238 0.000 1.437 33 G CA -0.493 44.688 45.100 0.135 0.000 0.798 33 G HN 0.187 nan 8.290 nan 0.000 0.488 34 Y N -1.212 119.083 120.300 -0.009 0.000 2.814 34 Y HA 0.730 5.280 4.550 0.000 0.000 0.348 34 Y C -1.629 174.269 175.900 -0.003 0.000 1.245 34 Y CA -0.788 57.309 58.100 -0.005 0.000 1.086 34 Y CB 1.199 39.658 38.460 -0.003 0.000 1.373 34 Y HN 0.949 nan 8.280 nan 0.000 0.451 35 D N -0.101 120.276 120.400 -0.038 0.000 2.665 35 D HA 0.229 4.869 4.640 -0.000 0.000 0.287 35 D C 0.072 176.376 176.300 0.007 0.000 1.266 35 D CA -0.484 53.429 54.000 -0.146 0.000 0.830 35 D CB 1.013 41.746 40.800 -0.111 0.000 1.356 35 D HN 0.783 nan 8.370 nan 0.000 0.437 36 I N 0.179 120.696 120.570 -0.090 0.000 2.181 36 I HA -0.325 3.845 4.170 -0.000 0.000 0.247 36 I C 1.484 177.546 176.117 -0.092 0.000 1.081 36 I CA 1.935 63.168 61.300 -0.113 0.000 1.340 36 I CB -0.267 37.589 38.000 -0.240 0.000 1.036 36 I HN 0.424 nan 8.210 nan 0.000 0.417 37 H N -0.435 118.651 119.070 0.027 0.000 2.524 37 H HA 0.071 4.627 4.556 -0.000 0.000 0.282 37 H C 1.468 176.820 175.328 0.039 0.000 1.016 37 H CA 1.160 57.223 56.048 0.025 0.000 1.270 37 H CB -0.058 29.711 29.762 0.011 0.000 1.394 37 H HN 0.442 nan 8.280 nan 0.000 0.568 38 M N 0.457 120.157 119.600 0.167 0.000 2.998 38 M HA -0.181 4.299 4.480 -0.000 0.000 0.230 38 M C -0.944 175.427 176.300 0.119 0.000 0.508 38 M CA -0.052 55.334 55.300 0.144 0.000 0.836 38 M CB -0.737 31.927 32.600 0.106 0.000 3.012 38 M HN 0.113 nan 8.290 nan 0.000 0.467 39 N N 1.210 119.983 118.700 0.120 0.000 2.444 39 N HA 0.645 5.385 4.740 -0.000 0.000 0.255 39 N C -0.447 175.108 175.510 0.075 0.000 1.255 39 N CA 0.350 53.442 53.050 0.070 0.000 0.933 39 N CB 0.737 39.259 38.487 0.058 0.000 1.143 39 N HN 0.421 nan 8.380 nan 0.000 0.453 40 L N 0.201 121.439 121.223 0.026 0.000 2.350 40 L HA 0.632 4.971 4.340 -0.000 0.000 0.260 40 L C -0.683 176.176 176.870 -0.017 0.000 1.015 40 L CA -1.083 53.774 54.840 0.028 0.000 0.821 40 L CB 2.103 44.157 42.059 -0.008 0.000 1.370 40 L HN 0.052 nan 8.230 nan 0.000 0.416 41 V N 2.398 122.312 119.914 -0.001 0.000 2.709 41 V HA 0.590 4.709 4.120 -0.000 0.000 0.308 41 V C -0.483 175.594 176.094 -0.028 0.000 1.062 41 V CA -0.447 61.837 62.300 -0.026 0.000 0.901 41 V CB 2.289 34.111 31.823 -0.002 0.000 1.003 41 V HN 0.482 nan 8.190 nan 0.000 0.425 42 L N 4.730 125.919 121.223 -0.056 0.000 2.409 42 L HA 0.671 5.011 4.340 -0.000 0.000 0.262 42 L C -1.025 175.837 176.870 -0.013 0.000 0.992 42 L CA -0.591 54.229 54.840 -0.034 0.000 0.817 42 L CB 2.412 44.436 42.059 -0.059 0.000 1.350 42 L HN 0.393 nan 8.230 nan 0.000 0.411 43 L N 0.322 121.552 121.223 0.011 0.000 2.322 43 L HA 0.448 4.788 4.340 -0.000 0.000 0.269 43 L C -0.573 176.318 176.870 0.035 0.000 1.012 43 L CA -0.793 54.059 54.840 0.020 0.000 0.815 43 L CB 1.557 43.627 42.059 0.018 0.000 1.295 43 L HN 0.598 nan 8.230 nan 0.000 0.438 44 D N 1.116 121.539 120.400 0.038 0.000 2.894 44 D HA -0.095 4.545 4.640 -0.000 0.000 0.216 44 D C -0.360 175.978 176.300 0.063 0.000 1.245 44 D CA 0.993 55.020 54.000 0.045 0.000 0.728 44 D CB -0.503 40.317 40.800 0.033 0.000 0.924 44 D HN 0.650 nan 8.370 nan 0.000 0.395 45 A N 1.137 124.014 122.820 0.095 0.000 2.322 45 A HA 0.755 5.075 4.320 -0.000 0.000 0.327 45 A C 0.053 177.728 177.584 0.151 0.000 1.134 45 A CA -0.757 51.369 52.037 0.149 0.000 0.831 45 A CB 1.547 20.685 19.000 0.230 0.000 1.288 45 A HN 0.185 nan 8.150 nan 0.000 0.472 46 E N 0.043 120.317 120.200 0.122 0.000 2.277 46 E HA 0.402 4.751 4.350 -0.000 0.000 0.266 46 E C -1.228 175.265 176.600 -0.179 0.000 0.901 46 E CA -0.600 55.801 56.400 0.002 0.000 0.782 46 E CB 2.356 32.047 29.700 -0.015 0.000 1.228 46 E HN 0.659 nan 8.360 nan 0.000 0.424 47 E N 3.095 123.088 120.200 -0.346 0.000 2.063 47 E HA 0.198 4.548 4.350 -0.000 0.000 0.265 47 E C -0.746 175.647 176.600 -0.345 0.000 0.919 47 E CA -0.361 55.642 56.400 -0.662 0.000 0.756 47 E CB 0.465 29.738 29.700 -0.711 0.000 1.120 47 E HN 0.449 nan 8.360 nan 0.000 0.414 48 I N 5.161 125.566 120.570 -0.275 0.000 2.278 48 I HA 0.018 4.188 4.170 -0.000 0.000 0.300 48 I C 0.481 176.513 176.117 -0.142 0.000 1.174 48 I CA 0.012 61.219 61.300 -0.153 0.000 1.347 48 I CB 0.259 38.203 38.000 -0.093 0.000 1.473 48 I HN 0.476 nan 8.210 nan 0.000 0.595 49 Q N 6.433 126.156 119.800 -0.130 0.000 2.295 49 Q HA 0.029 4.369 4.340 -0.000 0.000 0.259 49 Q C 0.495 176.457 176.000 -0.065 0.000 0.976 49 Q CA -0.412 55.331 55.803 -0.100 0.000 0.923 49 Q CB 0.489 29.172 28.738 -0.091 0.000 1.185 49 Q HN 0.595 nan 8.270 nan 0.000 0.410 50 N N 3.822 122.490 118.700 -0.053 0.000 2.722 50 N HA -0.311 4.429 4.740 -0.000 0.000 0.274 50 N C 0.350 175.842 175.510 -0.029 0.000 0.987 50 N CA 1.774 54.804 53.050 -0.034 0.000 0.817 50 N CB -1.018 37.452 38.487 -0.028 0.000 0.921 50 N HN 1.042 nan 8.380 nan 0.000 0.565 51 G N 0.021 108.803 108.800 -0.030 0.000 3.642 51 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.205 51 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.205 51 G C -0.198 174.685 174.900 -0.029 0.000 1.526 51 G CA 0.254 45.340 45.100 -0.023 0.000 1.097 51 G HN 0.940 nan 8.290 nan 0.000 0.596 52 E N 1.040 121.220 120.200 -0.034 0.000 2.313 52 E HA 0.599 4.949 4.350 -0.000 0.000 0.272 52 E C -0.186 176.383 176.600 -0.052 0.000 1.038 52 E CA -0.768 55.611 56.400 -0.036 0.000 0.863 52 E CB 2.131 31.813 29.700 -0.030 0.000 1.060 52 E HN 0.351 nan 8.360 nan 0.000 0.402 53 V N 3.701 123.585 119.914 -0.049 0.000 2.403 53 V HA -0.006 4.114 4.120 -0.000 0.000 0.265 53 V C 0.772 176.828 176.094 -0.063 0.000 1.034 53 V CA 0.014 62.275 62.300 -0.064 0.000 1.036 53 V CB 0.564 32.359 31.823 -0.046 0.000 1.032 53 V HN 0.682 nan 8.190 nan 0.000 0.478 54 V N 3.279 123.142 119.914 -0.085 0.000 3.177 54 V HA 0.586 4.706 4.120 -0.000 0.000 0.342 54 V C 0.329 176.380 176.094 -0.071 0.000 1.379 54 V CA -0.116 62.142 62.300 -0.071 0.000 1.191 54 V CB -0.745 31.036 31.823 -0.071 0.000 1.167 54 V HN 0.868 nan 8.190 nan 0.000 0.471 55 R N 0.113 120.569 120.500 -0.073 0.000 3.791 55 R HA 0.336 4.676 4.340 -0.000 0.000 0.261 55 R C -1.811 174.467 176.300 -0.037 0.000 0.979 55 R CA -0.506 55.564 56.100 -0.051 0.000 1.020 55 R CB 1.134 31.403 30.300 -0.052 0.000 1.256 55 R HN 0.433 nan 8.270 nan 0.000 0.563 56 K N 2.103 122.503 120.400 0.000 0.000 2.371 56 K HA 0.660 4.980 4.320 -0.000 0.000 0.251 56 K C -1.153 175.478 176.600 0.052 0.000 0.934 56 K CA -0.907 55.397 56.287 0.027 0.000 0.798 56 K CB 2.598 35.109 32.500 0.019 0.000 1.204 56 K HN 0.365 nan 8.250 nan 0.000 0.427 57 V N -1.706 118.257 119.914 0.081 0.000 2.932 57 V HA 0.485 4.604 4.120 -0.000 0.000 0.307 57 V C 0.740 176.873 176.094 0.065 0.000 1.147 57 V CA -0.774 61.573 62.300 0.078 0.000 0.951 57 V CB 1.490 33.381 31.823 0.113 0.000 1.031 57 V HN 0.860 nan 8.190 nan 0.000 0.426 58 G N 2.160 110.986 108.800 0.043 0.000 2.432 58 G HA2 0.271 4.231 3.960 -0.000 0.000 0.219 58 G HA3 0.271 4.231 3.960 -0.000 0.000 0.219 58 G C 0.526 175.443 174.900 0.028 0.000 1.135 58 G CA 1.141 46.260 45.100 0.032 0.000 0.767 58 G HN 1.807 nan 8.290 nan 0.000 0.550 59 S N -2.196 113.520 115.700 0.026 0.000 2.586 59 S HA 0.527 4.997 4.470 -0.000 0.000 0.277 59 S C -1.162 173.430 174.600 -0.014 0.000 1.131 59 S CA -0.377 57.826 58.200 0.005 0.000 0.848 59 S CB 1.775 64.974 63.200 -0.001 0.000 1.091 59 S HN 1.100 nan 8.310 nan 0.000 0.453 60 V N -1.580 118.295 119.914 -0.066 0.000 3.049 60 V HA 0.969 5.089 4.120 -0.000 0.000 0.309 60 V C -1.026 174.985 176.094 -0.138 0.000 1.148 60 V CA -0.931 61.295 62.300 -0.123 0.000 0.990 60 V CB 1.509 33.161 31.823 -0.285 0.000 1.039 60 V HN 0.994 nan 8.190 nan 0.000 0.430 61 V N 3.502 123.344 119.914 -0.120 0.000 2.448 61 V HA 0.576 4.696 4.120 -0.000 0.000 0.295 61 V C -0.375 175.647 176.094 -0.121 0.000 1.025 61 V CA -0.313 61.929 62.300 -0.096 0.000 0.859 61 V CB 1.557 33.348 31.823 -0.053 0.000 0.988 61 V HN 0.792 nan 8.190 nan 0.000 0.431 62 I N 4.921 125.416 120.570 -0.125 0.000 2.382 62 I HA 0.450 4.620 4.170 -0.000 0.000 0.286 62 I C 0.412 176.494 176.117 -0.058 0.000 1.002 62 I CA -0.698 60.529 61.300 -0.122 0.000 1.135 62 I CB 1.359 39.248 38.000 -0.184 0.000 1.288 62 I HN 0.452 nan 8.210 nan 0.000 0.448 63 R N 4.100 124.575 120.500 -0.042 0.000 2.480 63 R HA 0.002 4.342 4.340 -0.000 0.000 0.303 63 R C 1.305 177.597 176.300 -0.013 0.000 0.985 63 R CA 0.224 56.308 56.100 -0.027 0.000 1.051 63 R CB 0.566 30.847 30.300 -0.032 0.000 0.935 63 R HN 0.938 nan 8.270 nan 0.000 0.410 64 G N 2.297 111.103 108.800 0.010 0.000 2.479 64 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.220 64 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.220 64 G C 1.045 175.957 174.900 0.020 0.000 1.115 64 G CA 0.474 45.593 45.100 0.031 0.000 0.757 64 G HN 0.564 nan 8.290 nan 0.000 0.560 65 D N -0.110 120.292 120.400 0.002 0.000 2.309 65 D HA -0.043 4.597 4.640 -0.000 0.000 0.212 65 D C 2.282 178.582 176.300 -0.001 0.000 0.968 65 D CA 1.029 55.028 54.000 -0.002 0.000 0.882 65 D CB -0.074 40.714 40.800 -0.020 0.000 0.918 65 D HN 0.236 nan 8.370 nan 0.000 0.503 66 T N -0.746 113.805 114.554 -0.004 0.000 3.051 66 T HA 0.102 4.452 4.350 -0.000 0.000 0.255 66 T C 0.699 175.393 174.700 -0.011 0.000 1.085 66 T CA -0.124 61.973 62.100 -0.005 0.000 1.109 66 T CB 0.602 69.468 68.868 -0.003 0.000 0.921 66 T HN -0.133 nan 8.240 nan 0.000 0.488 67 V N 2.433 122.341 119.914 -0.009 0.000 2.637 67 V HA 0.099 4.219 4.120 -0.000 0.000 0.296 67 V C 1.287 177.373 176.094 -0.014 0.000 1.046 67 V CA 0.144 62.432 62.300 -0.021 0.000 1.066 67 V CB 1.431 33.252 31.823 -0.003 0.000 0.968 67 V HN 0.120 nan 8.190 nan 0.000 0.483 68 V N 4.305 124.184 119.914 -0.058 0.000 2.690 68 V HA 0.293 4.413 4.120 -0.000 0.000 0.240 68 V C 0.150 176.308 176.094 0.106 0.000 1.078 68 V CA 0.841 63.135 62.300 -0.009 0.000 1.102 68 V CB 0.122 31.905 31.823 -0.067 0.000 0.800 68 V HN 0.841 nan 8.190 nan 0.000 0.479 69 F N -1.824 118.138 119.950 0.019 0.000 2.678 69 F HA 0.814 5.341 4.527 -0.000 0.000 0.308 69 F C -1.588 174.219 175.800 0.011 0.000 1.118 69 F CA -1.697 56.310 58.000 0.011 0.000 0.959 69 F CB 1.131 40.136 39.000 0.008 0.000 1.305 69 F HN -0.283 nan 8.300 nan 0.000 0.443 70 V N 2.461 122.620 119.914 0.410 0.000 2.540 70 V HA 0.815 4.935 4.120 -0.000 0.000 0.302 70 V C -0.689 175.549 176.094 0.239 0.000 1.035 70 V CA -0.151 62.306 62.300 0.263 0.000 0.873 70 V CB 1.470 33.351 31.823 0.097 0.000 0.992 70 V HN 1.120 nan 8.190 nan 0.000 0.428 71 S N 5.708 121.539 115.700 0.218 0.000 2.541 71 S HA 0.697 5.167 4.470 -0.000 0.000 0.271 71 S C -3.188 171.455 174.600 0.070 0.000 1.133 71 S CA -1.480 56.779 58.200 0.097 0.000 0.876 71 S CB 2.593 65.817 63.200 0.040 0.000 1.105 71 S HN 0.440 nan 8.310 nan 0.000 0.470 72 P HA 0.272 nan 4.420 nan 0.000 0.261 72 P C -0.213 177.103 177.300 0.028 0.000 1.203 72 P CA 0.180 63.290 63.100 0.018 0.000 0.767 72 P CB 0.362 32.062 31.700 -0.001 0.000 0.785 73 A N 6.279 129.120 122.820 0.035 0.000 2.372 73 A HA 0.489 4.809 4.320 -0.000 0.000 0.271 73 A C -1.425 176.173 177.584 0.024 0.000 1.470 73 A CA -0.738 51.322 52.037 0.038 0.000 0.827 73 A CB -1.824 17.202 19.000 0.044 0.000 1.405 73 A HN 0.394 nan 8.150 nan 0.000 0.536 74 P HA 0.000 nan 4.420 nan 0.000 0.216 74 P CA 0.000 63.110 63.100 0.016 0.000 0.800 74 P CB 0.000 31.710 31.700 0.017 0.000 0.726