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_I DATA FIRST_RESID 2 DATA SEQUENCE PPRPLDVLNR SLKSPVIVRL KGGREFRGTL DGYDIHMNLV LLDAEEIQNG DATA SEQUENCE EVVRKVGSVV IRGDTVVFVS PAP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.298 177.300 -0.003 0.000 0.000 2 P CA 0.000 63.098 63.100 -0.003 0.000 0.000 2 P CB 0.000 31.699 31.700 -0.002 0.000 0.000 3 P HA 0.162 nan 4.420 nan 0.000 0.265 3 P C -0.285 177.011 177.300 -0.007 0.000 1.187 3 P CA -0.054 63.043 63.100 -0.005 0.000 0.766 3 P CB 0.773 32.469 31.700 -0.007 0.000 0.820 4 R N 4.310 124.806 120.500 -0.007 0.000 2.207 4 R HA 0.184 4.523 4.340 -0.000 0.000 0.334 4 R C -1.733 174.555 176.300 -0.020 0.000 1.013 4 R CA -1.517 54.578 56.100 -0.009 0.000 0.858 4 R CB 0.490 30.789 30.300 -0.001 0.000 1.094 4 R HN 0.354 nan 8.270 nan 0.000 0.457 5 P HA -0.236 nan 4.420 nan 0.000 0.218 5 P C 0.833 178.086 177.300 -0.079 0.000 1.152 5 P CA 1.431 64.506 63.100 -0.042 0.000 0.857 5 P CB 0.209 31.891 31.700 -0.031 0.000 0.787 6 L N -1.279 119.901 121.223 -0.072 0.000 2.313 6 L HA -0.089 4.251 4.340 -0.000 0.000 0.214 6 L C 1.849 178.657 176.870 -0.102 0.000 1.119 6 L CA 1.071 55.835 54.840 -0.127 0.000 0.809 6 L CB -0.681 41.367 42.059 -0.018 0.000 0.933 6 L HN 0.000 nan 8.230 nan 0.000 0.449 7 D N -0.148 120.231 120.400 -0.035 0.000 2.183 7 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 7 D C 2.251 178.533 176.300 -0.029 0.000 0.969 7 D CA 1.065 55.064 54.000 -0.003 0.000 0.842 7 D CB 0.287 41.091 40.800 0.006 0.000 0.957 7 D HN 0.167 nan 8.370 nan 0.000 0.484 8 V N 1.168 121.049 119.914 -0.056 0.000 2.548 8 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 8 V C 2.354 178.393 176.094 -0.092 0.000 1.055 8 V CA 0.734 63.001 62.300 -0.055 0.000 1.065 8 V CB -0.226 31.568 31.823 -0.049 0.000 0.681 8 V HN 0.115 nan 8.190 nan 0.000 0.462 9 L N 1.018 122.127 121.223 -0.191 0.000 2.156 9 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 9 L C 2.258 178.987 176.870 -0.235 0.000 1.095 9 L CA 1.680 56.328 54.840 -0.321 0.000 0.770 9 L CB -1.098 40.559 42.059 -0.669 0.000 0.914 9 L HN 0.385 nan 8.230 nan 0.000 0.439 10 N N 0.427 119.064 118.700 -0.105 0.000 2.084 10 N HA -0.226 4.514 4.740 -0.000 0.000 0.190 10 N C 1.866 177.435 175.510 0.098 0.000 1.030 10 N CA 1.280 54.436 53.050 0.177 0.000 0.849 10 N CB -0.025 38.591 38.487 0.215 0.000 1.012 10 N HN 0.300 nan 8.380 nan 0.000 0.423 11 R N -0.124 120.400 120.500 0.040 0.000 2.355 11 R HA 0.050 4.389 4.340 -0.000 0.000 0.219 11 R C 1.461 177.778 176.300 0.028 0.000 1.107 11 R CA 0.830 56.948 56.100 0.030 0.000 1.021 11 R CB 0.032 30.339 30.300 0.012 0.000 0.852 11 R HN 0.152 nan 8.270 nan 0.000 0.475 12 S N -0.134 115.584 115.700 0.029 0.000 2.539 12 S HA 0.207 4.677 4.470 -0.000 0.000 0.221 12 S C 0.349 174.980 174.600 0.052 0.000 0.987 12 S CA -0.400 57.818 58.200 0.030 0.000 0.929 12 S CB 0.345 63.553 63.200 0.013 0.000 0.832 12 S HN 0.136 nan 8.310 nan 0.000 0.492 13 L N 2.188 123.459 121.223 0.080 0.000 2.514 13 L HA 0.055 4.395 4.340 -0.000 0.000 0.280 13 L C 0.815 177.718 176.870 0.054 0.000 1.223 13 L CA 0.420 55.312 54.840 0.088 0.000 0.864 13 L CB 0.143 42.263 42.059 0.102 0.000 1.118 13 L HN 0.271 nan 8.230 nan 0.000 0.494 14 K N -0.181 120.247 120.400 0.046 0.000 3.407 14 K HA -0.165 4.155 4.320 -0.000 0.000 0.312 14 K C -0.224 176.394 176.600 0.031 0.000 1.302 14 K CA 0.669 56.975 56.287 0.032 0.000 0.931 14 K CB -1.280 31.236 32.500 0.027 0.000 1.257 14 K HN 0.621 nan 8.250 nan 0.000 0.454 15 S N 0.190 115.911 115.700 0.035 0.000 2.638 15 S HA 0.530 5.000 4.470 -0.000 0.000 0.302 15 S C -2.627 171.994 174.600 0.036 0.000 1.096 15 S CA -1.265 56.955 58.200 0.032 0.000 0.953 15 S CB 2.212 65.429 63.200 0.030 0.000 1.107 15 S HN -0.034 nan 8.310 nan 0.000 0.503 16 P HA 0.354 nan 4.420 nan 0.000 0.280 16 P C -0.914 176.413 177.300 0.045 0.000 1.244 16 P CA -0.273 62.851 63.100 0.040 0.000 0.784 16 P CB 0.777 32.499 31.700 0.037 0.000 0.913 17 V N 1.157 121.104 119.914 0.055 0.000 3.130 17 V HA 0.623 4.743 4.120 -0.000 0.000 0.310 17 V C -0.522 175.620 176.094 0.080 0.000 1.158 17 V CA -1.203 61.135 62.300 0.064 0.000 1.029 17 V CB 2.276 34.133 31.823 0.056 0.000 1.057 17 V HN 0.316 nan 8.190 nan 0.000 0.436 18 I N 1.504 122.133 120.570 0.099 0.000 2.406 18 I HA 0.603 4.773 4.170 -0.000 0.000 0.290 18 I C -1.022 175.143 176.117 0.079 0.000 0.999 18 I CA -0.923 60.441 61.300 0.107 0.000 1.124 18 I CB 2.109 40.196 38.000 0.146 0.000 1.289 18 I HN 0.456 nan 8.210 nan 0.000 0.441 19 V N 6.537 126.464 119.914 0.021 0.000 2.378 19 V HA 0.413 4.533 4.120 -0.000 0.000 0.288 19 V C -0.013 175.948 176.094 -0.221 0.000 1.016 19 V CA -0.729 61.517 62.300 -0.089 0.000 0.840 19 V CB 1.646 33.466 31.823 -0.006 0.000 0.994 19 V HN 0.685 nan 8.190 nan 0.000 0.431 20 R N 4.973 125.097 120.500 -0.626 0.000 2.349 20 R HA 0.705 5.045 4.340 -0.000 0.000 0.299 20 R C -1.113 174.977 176.300 -0.350 0.000 1.027 20 R CA -0.320 55.421 56.100 -0.598 0.000 0.958 20 R CB 0.816 30.425 30.300 -1.152 0.000 1.047 20 R HN 0.709 nan 8.270 nan 0.000 0.468 21 L N 3.356 124.482 121.223 -0.163 0.000 2.313 21 L HA 0.474 4.814 4.340 -0.000 0.000 0.268 21 L C -0.022 176.814 176.870 -0.058 0.000 1.010 21 L CA -1.286 53.508 54.840 -0.076 0.000 0.814 21 L CB 1.855 43.917 42.059 0.004 0.000 1.304 21 L HN 0.622 nan 8.230 nan 0.000 0.441 22 K N 0.920 121.302 120.400 -0.030 0.000 2.447 22 K HA 0.287 4.607 4.320 -0.000 0.000 0.281 22 K C 0.695 177.290 176.600 -0.008 0.000 1.031 22 K CA 0.762 57.041 56.287 -0.013 0.000 1.019 22 K CB 0.387 32.885 32.500 -0.003 0.000 0.918 22 K HN 0.933 nan 8.250 nan 0.000 0.476 23 G N 1.443 110.240 108.800 -0.005 0.000 2.255 23 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.196 23 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.196 23 G C 0.748 175.643 174.900 -0.009 0.000 0.998 23 G CA 0.017 45.115 45.100 -0.004 0.000 0.656 23 G HN 1.052 nan 8.290 nan 0.000 0.490 24 G N -0.729 108.062 108.800 -0.015 0.000 2.234 24 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.235 24 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.235 24 G C 0.571 175.450 174.900 -0.036 0.000 0.997 24 G CA 0.747 45.837 45.100 -0.017 0.000 0.623 24 G HN 0.829 nan 8.290 nan 0.000 0.514 25 R N 1.278 121.755 120.500 -0.040 0.000 2.756 25 R HA 0.476 4.816 4.340 -0.000 0.000 0.264 25 R C 0.297 176.553 176.300 -0.073 0.000 1.026 25 R CA 0.428 56.491 56.100 -0.061 0.000 1.121 25 R CB 0.476 30.753 30.300 -0.038 0.000 0.999 25 R HN 0.652 nan 8.270 nan 0.000 0.449 26 E N 0.478 120.605 120.200 -0.122 0.000 2.393 26 E HA 0.478 4.828 4.350 -0.000 0.000 0.273 26 E C -1.465 175.029 176.600 -0.178 0.000 0.918 26 E CA -0.602 55.739 56.400 -0.098 0.000 0.773 26 E CB 1.572 31.225 29.700 -0.078 0.000 1.275 26 E HN 0.293 nan 8.360 nan 0.000 0.451 27 F N 1.167 121.085 119.950 -0.053 0.000 2.557 27 F HA 0.459 4.986 4.527 0.000 0.000 0.316 27 F C -0.319 175.470 175.800 -0.018 0.000 1.141 27 F CA -0.658 57.324 58.000 -0.031 0.000 0.922 27 F CB 1.891 40.871 39.000 -0.033 0.000 1.194 27 F HN 0.163 nan 8.300 nan 0.000 0.443 28 R N 2.407 123.014 120.500 0.179 0.000 2.437 28 R HA 0.806 5.146 4.340 -0.000 0.000 0.310 28 R C -0.282 176.101 176.300 0.140 0.000 0.955 28 R CA -0.694 55.478 56.100 0.120 0.000 0.851 28 R CB 1.775 32.110 30.300 0.059 0.000 1.161 28 R HN 0.886 nan 8.270 nan 0.000 0.446 29 G N 0.559 109.424 108.800 0.108 0.000 2.428 29 G HA2 0.136 4.096 3.960 -0.000 0.000 0.304 29 G HA3 0.136 4.096 3.960 -0.000 0.000 0.304 29 G C -1.318 173.618 174.900 0.060 0.000 1.303 29 G CA -0.545 44.607 45.100 0.087 0.000 0.825 29 G HN 0.337 nan 8.290 nan 0.000 0.484 30 T N 0.906 115.487 114.554 0.046 0.000 2.806 30 T HA 0.427 4.777 4.350 -0.000 0.000 0.290 30 T C -0.065 174.657 174.700 0.036 0.000 0.966 30 T CA -0.163 61.960 62.100 0.039 0.000 1.060 30 T CB 1.357 70.244 68.868 0.032 0.000 0.927 30 T HN 0.548 nan 8.240 nan 0.000 0.485 31 L N 3.587 124.836 121.223 0.044 0.000 2.407 31 L HA 0.272 4.612 4.340 -0.000 0.000 0.282 31 L C 0.744 177.650 176.870 0.059 0.000 1.110 31 L CA 0.309 55.183 54.840 0.056 0.000 0.863 31 L CB 0.254 42.356 42.059 0.072 0.000 1.207 31 L HN 0.619 nan 8.230 nan 0.000 0.454 32 D N 2.646 123.072 120.400 0.042 0.000 2.367 32 D HA 0.328 4.968 4.640 -0.000 0.000 0.207 32 D C 0.385 176.697 176.300 0.020 0.000 1.034 32 D CA 0.852 54.868 54.000 0.026 0.000 0.861 32 D CB 0.548 41.352 40.800 0.006 0.000 0.943 32 D HN 0.661 nan 8.370 nan 0.000 0.515 33 G N -0.856 107.973 108.800 0.048 0.000 2.387 33 G HA2 0.453 4.413 3.960 -0.000 0.000 0.294 33 G HA3 0.453 4.413 3.960 -0.000 0.000 0.294 33 G C -1.999 172.955 174.900 0.090 0.000 1.509 33 G CA -0.593 44.507 45.100 -0.000 0.000 0.806 33 G HN 0.138 nan 8.290 nan 0.000 0.546 34 Y N -0.769 119.525 120.300 -0.010 0.000 2.620 34 Y HA 0.693 5.243 4.550 -0.000 0.000 0.331 34 Y C -1.077 174.819 175.900 -0.007 0.000 1.173 34 Y CA -1.203 56.893 58.100 -0.007 0.000 1.076 34 Y CB 0.825 39.282 38.460 -0.004 0.000 1.336 34 Y HN 0.851 nan 8.280 nan 0.000 0.459 35 D N 1.437 121.910 120.400 0.123 0.000 2.627 35 D HA 0.384 5.024 4.640 -0.000 0.000 0.259 35 D C 0.386 176.780 176.300 0.156 0.000 1.164 35 D CA -0.619 53.408 54.000 0.045 0.000 1.087 35 D CB 0.853 41.666 40.800 0.022 0.000 1.217 35 D HN 0.373 nan 8.370 nan 0.000 0.630 36 I N -0.371 120.199 120.570 0.001 0.000 2.394 36 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 36 I C 1.804 177.862 176.117 -0.098 0.000 1.136 36 I CA 1.070 62.330 61.300 -0.067 0.000 1.425 36 I CB -0.771 37.111 38.000 -0.196 0.000 1.079 36 I HN 0.406 nan 8.210 nan 0.000 0.425 37 H N -0.188 118.917 119.070 0.059 0.000 2.556 37 H HA 0.139 4.695 4.556 -0.000 0.000 0.268 37 H C 1.257 176.611 175.328 0.043 0.000 0.996 37 H CA 0.375 56.447 56.048 0.040 0.000 1.157 37 H CB -0.181 29.596 29.762 0.026 0.000 1.355 37 H HN 0.261 nan 8.280 nan 0.000 0.597 38 M N 0.597 120.287 119.600 0.150 0.000 2.808 38 M HA -0.207 4.272 4.480 -0.000 0.000 0.212 38 M C -0.844 175.521 176.300 0.107 0.000 0.518 38 M CA 0.072 55.441 55.300 0.116 0.000 0.702 38 M CB -0.709 31.929 32.600 0.064 0.000 2.583 38 M HN 0.166 nan 8.290 nan 0.000 0.608 39 N N 1.130 119.905 118.700 0.125 0.000 2.503 39 N HA 0.660 5.400 4.740 -0.000 0.000 0.267 39 N C -0.503 175.053 175.510 0.078 0.000 1.214 39 N CA 0.320 53.416 53.050 0.076 0.000 0.959 39 N CB 0.792 39.321 38.487 0.070 0.000 1.142 39 N HN 0.405 nan 8.380 nan 0.000 0.455 40 L N 0.279 121.520 121.223 0.029 0.000 2.376 40 L HA 0.604 4.944 4.340 -0.000 0.000 0.258 40 L C -0.673 176.183 176.870 -0.023 0.000 1.013 40 L CA -1.083 53.774 54.840 0.029 0.000 0.822 40 L CB 2.128 44.194 42.059 0.012 0.000 1.388 40 L HN 0.040 nan 8.230 nan 0.000 0.413 41 V N 2.720 122.629 119.914 -0.009 0.000 2.531 41 V HA 0.542 4.662 4.120 -0.000 0.000 0.301 41 V C -0.416 175.658 176.094 -0.034 0.000 1.034 41 V CA -0.376 61.901 62.300 -0.038 0.000 0.865 41 V CB 2.029 33.837 31.823 -0.024 0.000 0.995 41 V HN 0.462 nan 8.190 nan 0.000 0.424 42 L N 5.479 126.660 121.223 -0.069 0.000 2.381 42 L HA 0.664 5.004 4.340 -0.000 0.000 0.268 42 L C -0.887 175.968 176.870 -0.026 0.000 0.997 42 L CA -0.606 54.209 54.840 -0.041 0.000 0.818 42 L CB 2.262 44.285 42.059 -0.061 0.000 1.310 42 L HN 0.395 nan 8.230 nan 0.000 0.416 43 L N 1.549 122.774 121.223 0.004 0.000 2.334 43 L HA 0.405 4.745 4.340 -0.000 0.000 0.273 43 L C 0.185 177.073 176.870 0.031 0.000 1.013 43 L CA -0.654 54.193 54.840 0.012 0.000 0.816 43 L CB 1.429 43.495 42.059 0.012 0.000 1.278 43 L HN 0.697 nan 8.230 nan 0.000 0.431 44 D N 1.917 122.338 120.400 0.036 0.000 2.740 44 D HA -0.179 4.461 4.640 -0.000 0.000 0.231 44 D C -0.440 175.902 176.300 0.068 0.000 1.194 44 D CA 0.797 54.824 54.000 0.046 0.000 0.673 44 D CB -0.022 40.799 40.800 0.035 0.000 0.995 44 D HN 0.686 nan 8.370 nan 0.000 0.411 45 A N 1.565 124.448 122.820 0.104 0.000 2.299 45 A HA 0.745 5.064 4.320 -0.000 0.000 0.332 45 A C -0.048 177.651 177.584 0.192 0.000 1.131 45 A CA -0.527 51.614 52.037 0.173 0.000 0.844 45 A CB 1.207 20.355 19.000 0.247 0.000 1.251 45 A HN 0.272 nan 8.150 nan 0.000 0.486 46 E N 0.290 120.586 120.200 0.160 0.000 2.256 46 E HA 0.303 4.653 4.350 -0.000 0.000 0.268 46 E C -1.302 175.137 176.600 -0.267 0.000 0.877 46 E CA -0.478 55.919 56.400 -0.004 0.000 0.757 46 E CB 2.325 32.012 29.700 -0.022 0.000 1.183 46 E HN 0.694 nan 8.360 nan 0.000 0.418 47 E N 3.288 123.171 120.200 -0.527 0.000 2.152 47 E HA 0.215 4.565 4.350 -0.000 0.000 0.285 47 E C -0.914 175.440 176.600 -0.411 0.000 1.043 47 E CA -0.506 55.350 56.400 -0.907 0.000 0.839 47 E CB 0.532 29.699 29.700 -0.887 0.000 1.069 47 E HN 0.289 nan 8.360 nan 0.000 0.399 48 I N 3.843 124.216 120.570 -0.328 0.000 2.437 48 I HA 0.184 4.354 4.170 -0.000 0.000 0.298 48 I C -0.423 175.609 176.117 -0.141 0.000 0.984 48 I CA -0.239 60.957 61.300 -0.173 0.000 1.214 48 I CB 1.761 39.697 38.000 -0.107 0.000 1.365 48 I HN 0.447 nan 8.210 nan 0.000 0.469 49 Q N 4.894 124.637 119.800 -0.096 0.000 2.350 49 Q HA 0.412 4.752 4.340 -0.000 0.000 0.255 49 Q C -1.136 174.837 176.000 -0.045 0.000 0.951 49 Q CA -0.467 55.294 55.803 -0.070 0.000 0.751 49 Q CB 0.565 29.261 28.738 -0.071 0.000 1.296 49 Q HN 0.494 nan 8.270 nan 0.000 0.453 50 N N 3.577 122.258 118.700 -0.032 0.000 2.641 50 N HA -0.181 4.559 4.740 -0.000 0.000 0.267 50 N C 0.558 176.057 175.510 -0.019 0.000 1.087 50 N CA 1.721 54.759 53.050 -0.020 0.000 0.731 50 N CB -0.986 37.491 38.487 -0.017 0.000 0.886 50 N HN 1.143 nan 8.380 nan 0.000 0.547 51 G N -1.260 107.529 108.800 -0.017 0.000 2.205 51 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.269 51 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.269 51 G C -0.207 174.680 174.900 -0.020 0.000 0.977 51 G CA 0.956 46.047 45.100 -0.014 0.000 0.652 51 G HN 0.520 nan 8.290 nan 0.000 0.539 52 E N -0.629 119.553 120.200 -0.030 0.000 2.238 52 E HA 0.542 4.892 4.350 -0.000 0.000 0.267 52 E C -0.190 176.379 176.600 -0.051 0.000 0.887 52 E CA -0.857 55.523 56.400 -0.034 0.000 0.769 52 E CB 2.218 31.900 29.700 -0.030 0.000 1.187 52 E HN 0.082 nan 8.360 nan 0.000 0.416 53 V N 3.019 122.904 119.914 -0.048 0.000 2.427 53 V HA 0.029 4.149 4.120 -0.000 0.000 0.268 53 V C 1.315 177.371 176.094 -0.063 0.000 1.046 53 V CA -0.005 62.257 62.300 -0.064 0.000 0.970 53 V CB 0.772 32.568 31.823 -0.045 0.000 1.001 53 V HN 0.609 nan 8.190 nan 0.000 0.476 54 V N 2.832 122.693 119.914 -0.088 0.000 3.565 54 V HA 0.465 4.585 4.120 -0.000 0.000 0.260 54 V C 0.539 176.592 176.094 -0.067 0.000 1.231 54 V CA 0.271 62.527 62.300 -0.073 0.000 1.100 54 V CB -0.069 31.706 31.823 -0.080 0.000 0.807 54 V HN 0.759 nan 8.190 nan 0.000 0.454 55 R N 0.692 121.140 120.500 -0.087 0.000 2.629 55 R HA 0.608 4.948 4.340 -0.000 0.000 0.266 55 R C -1.351 174.928 176.300 -0.035 0.000 1.051 55 R CA -0.499 55.569 56.100 -0.053 0.000 0.895 55 R CB 1.700 31.969 30.300 -0.052 0.000 1.246 55 R HN 0.259 nan 8.270 nan 0.000 0.459 56 K N 3.012 123.421 120.400 0.014 0.000 2.427 56 K HA 0.656 4.976 4.320 -0.000 0.000 0.252 56 K C -1.517 175.128 176.600 0.076 0.000 0.931 56 K CA -0.781 55.532 56.287 0.043 0.000 0.793 56 K CB 2.020 34.535 32.500 0.025 0.000 1.211 56 K HN 0.482 nan 8.250 nan 0.000 0.426 57 V N 0.492 120.474 119.914 0.113 0.000 2.841 57 V HA 0.604 4.724 4.120 -0.000 0.000 0.310 57 V C 0.501 176.639 176.094 0.073 0.000 1.090 57 V CA -0.343 62.016 62.300 0.099 0.000 0.930 57 V CB 1.607 33.511 31.823 0.134 0.000 1.014 57 V HN 0.826 nan 8.190 nan 0.000 0.425 58 G N 2.380 111.207 108.800 0.044 0.000 2.511 58 G HA2 0.358 4.318 3.960 -0.000 0.000 0.217 58 G HA3 0.358 4.318 3.960 -0.000 0.000 0.217 58 G C 0.530 175.442 174.900 0.020 0.000 1.133 58 G CA 0.860 45.978 45.100 0.030 0.000 0.792 58 G HN 1.685 nan 8.290 nan 0.000 0.539 59 S N -2.407 113.300 115.700 0.012 0.000 2.567 59 S HA 0.613 5.083 4.470 -0.000 0.000 0.270 59 S C -1.684 172.890 174.600 -0.043 0.000 1.152 59 S CA -0.640 57.551 58.200 -0.014 0.000 0.835 59 S CB 2.408 65.599 63.200 -0.015 0.000 1.115 59 S HN 0.809 nan 8.310 nan 0.000 0.459 60 V N 1.221 121.078 119.914 -0.095 0.000 2.950 60 V HA 0.623 4.743 4.120 -0.000 0.000 0.295 60 V C -1.712 174.279 176.094 -0.172 0.000 1.297 60 V CA -0.442 61.759 62.300 -0.164 0.000 0.962 60 V CB 1.933 33.551 31.823 -0.342 0.000 1.081 60 V HN 1.090 nan 8.190 nan 0.000 0.432 61 V N 7.712 127.544 119.914 -0.138 0.000 2.398 61 V HA 0.582 4.701 4.120 -0.000 0.000 0.286 61 V C -0.069 175.945 176.094 -0.133 0.000 1.026 61 V CA -0.337 61.898 62.300 -0.108 0.000 0.868 61 V CB 1.498 33.282 31.823 -0.064 0.000 0.982 61 V HN 0.689 nan 8.190 nan 0.000 0.443 62 I N 5.044 125.535 120.570 -0.133 0.000 2.404 62 I HA 0.491 4.661 4.170 -0.000 0.000 0.293 62 I C 0.363 176.444 176.117 -0.059 0.000 0.992 62 I CA -0.705 60.520 61.300 -0.126 0.000 1.149 62 I CB 1.578 39.473 38.000 -0.176 0.000 1.315 62 I HN 0.405 nan 8.210 nan 0.000 0.446 63 R N 4.060 124.535 120.500 -0.042 0.000 2.296 63 R HA 0.139 4.478 4.340 -0.000 0.000 0.323 63 R C 1.223 177.518 176.300 -0.008 0.000 1.067 63 R CA -0.012 56.075 56.100 -0.021 0.000 0.946 63 R CB 0.983 31.269 30.300 -0.023 0.000 0.991 63 R HN 0.976 nan 8.270 nan 0.000 0.448 64 G N 2.652 111.461 108.800 0.015 0.000 2.517 64 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.222 64 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.222 64 G C 1.085 175.997 174.900 0.020 0.000 1.109 64 G CA 0.639 45.759 45.100 0.033 0.000 0.746 64 G HN 0.657 nan 8.290 nan 0.000 0.576 65 D N 0.136 120.539 120.400 0.004 0.000 2.221 65 D HA -0.101 4.539 4.640 -0.000 0.000 0.204 65 D C 2.011 178.309 176.300 -0.002 0.000 0.982 65 D CA 1.503 55.501 54.000 -0.003 0.000 0.857 65 D CB -0.027 40.761 40.800 -0.020 0.000 0.934 65 D HN 0.310 nan 8.370 nan 0.000 0.475 66 T N -0.214 114.337 114.554 -0.005 0.000 3.057 66 T HA 0.093 4.442 4.350 -0.000 0.000 0.254 66 T C 0.835 175.526 174.700 -0.016 0.000 1.094 66 T CA -0.209 61.888 62.100 -0.007 0.000 1.088 66 T CB 0.817 69.683 68.868 -0.003 0.000 0.934 66 T HN -0.105 nan 8.240 nan 0.000 0.497 67 V N 2.355 122.258 119.914 -0.018 0.000 2.555 67 V HA 0.119 4.238 4.120 -0.000 0.000 0.286 67 V C 1.330 177.406 176.094 -0.030 0.000 1.044 67 V CA 0.038 62.315 62.300 -0.039 0.000 1.026 67 V CB 1.437 33.243 31.823 -0.028 0.000 0.981 67 V HN 0.107 nan 8.190 nan 0.000 0.480 68 V N 4.637 124.503 119.914 -0.079 0.000 2.521 68 V HA 0.241 4.360 4.120 -0.000 0.000 0.239 68 V C 0.247 176.403 176.094 0.104 0.000 1.053 68 V CA 1.167 63.464 62.300 -0.005 0.000 1.073 68 V CB 0.014 31.825 31.823 -0.022 0.000 0.746 68 V HN 0.861 nan 8.190 nan 0.000 0.476 69 F N -2.395 117.563 119.950 0.014 0.000 2.741 69 F HA 0.824 5.351 4.527 -0.000 0.000 0.313 69 F C -1.462 174.342 175.800 0.007 0.000 1.153 69 F CA -1.501 56.502 58.000 0.005 0.000 0.931 69 F CB 1.353 40.355 39.000 0.002 0.000 1.335 69 F HN -0.311 nan 8.300 nan 0.000 0.460 70 V N 1.816 121.949 119.914 0.366 0.000 2.760 70 V HA 0.806 4.926 4.120 -0.000 0.000 0.309 70 V C -0.999 175.251 176.094 0.261 0.000 1.077 70 V CA -0.183 62.253 62.300 0.227 0.000 0.910 70 V CB 1.766 33.632 31.823 0.072 0.000 1.008 70 V HN 1.200 nan 8.190 nan 0.000 0.424 71 S N 4.243 120.084 115.700 0.235 0.000 2.533 71 S HA 0.740 5.210 4.470 -0.000 0.000 0.271 71 S C -3.337 171.322 174.600 0.098 0.000 1.143 71 S CA -1.632 56.650 58.200 0.137 0.000 0.891 71 S CB 2.480 65.748 63.200 0.112 0.000 1.105 71 S HN 0.390 nan 8.310 nan 0.000 0.468 72 P HA 0.241 nan 4.420 nan 0.000 0.265 72 P C 0.327 177.655 177.300 0.048 0.000 1.187 72 P CA 0.404 63.530 63.100 0.043 0.000 0.766 72 P CB 0.122 31.837 31.700 0.025 0.000 0.820 73 A N 5.763 128.610 122.820 0.047 0.000 2.609 73 A HA 0.069 4.389 4.320 -0.000 0.000 0.235 73 A C -1.409 176.195 177.584 0.034 0.000 1.092 73 A CA -0.341 51.722 52.037 0.044 0.000 0.780 73 A CB -1.927 17.095 19.000 0.037 0.000 1.031 73 A HN 0.494 nan 8.150 nan 0.000 0.515 74 P HA 0.000 nan 4.420 nan 0.000 0.216 74 P CA 0.000 63.113 63.100 0.021 0.000 0.800 74 P CB 0.000 31.711 31.700 0.018 0.000 0.726