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 3k33_1_D DATA FIRST_RESID 2 DATA SEQUENCE QSINFRTARG NLSEVLNNVE AGEEVEITRR GREPAVIVSK ATFEAYKKAA DATA SEQUENCE LDAEFASLFD TLDSTNKELV N 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 Q HA 0.000 nan 4.340 nan 0.000 0.000 2 Q C 0.000 176.011 176.000 0.019 0.000 0.000 2 Q CA 0.000 55.814 55.803 0.018 0.000 0.000 2 Q CB 0.000 28.749 28.738 0.019 0.000 0.000 3 S N 0.257 115.967 115.700 0.016 0.000 2.525 3 S HA 0.997 5.468 4.470 0.001 0.000 0.290 3 S C -0.062 174.547 174.600 0.015 0.000 1.152 3 S CA 0.554 58.765 58.200 0.018 0.000 1.072 3 S CB 0.832 64.043 63.200 0.017 0.000 1.027 3 S HN 2.196 nan 8.310 nan 0.000 0.500 4 I N 3.231 123.813 120.570 0.020 0.000 2.984 4 I HA 0.580 4.751 4.170 0.001 0.000 0.303 4 I C -0.345 175.787 176.117 0.024 0.000 1.381 4 I CA -1.369 59.938 61.300 0.012 0.000 0.988 4 I CB 1.472 39.475 38.000 0.005 0.000 1.307 4 I HN 0.922 nan 8.210 nan 0.000 0.460 5 N N 1.253 119.954 118.700 0.002 0.000 2.379 5 N HA 0.417 5.157 4.740 0.001 0.000 0.260 5 N C 1.040 176.559 175.510 0.016 0.000 1.254 5 N CA 0.498 53.558 53.050 0.017 0.000 0.958 5 N CB 1.226 39.678 38.487 -0.059 0.000 1.208 5 N HN 1.347 nan 8.380 nan 0.000 0.532 6 F N -1.416 118.533 119.950 -0.000 0.000 2.234 6 F HA 0.094 4.621 4.527 0.001 0.000 0.299 6 F C 2.908 178.707 175.800 -0.001 0.000 1.087 6 F CA 0.914 58.913 58.000 -0.001 0.000 1.340 6 F CB -0.804 38.195 39.000 -0.002 0.000 1.031 6 F HN 0.509 nan 8.300 nan 0.000 0.500 7 R N 1.127 121.137 120.500 -0.817 0.000 2.070 7 R HA -0.099 4.241 4.340 0.001 0.000 0.232 7 R C 2.106 178.279 176.300 -0.212 0.000 1.138 7 R CA 2.367 58.158 56.100 -0.515 0.000 0.936 7 R CB -2.109 nan 30.300 nan 0.000 0.839 7 R HN 0.482 nan 8.270 nan 0.000 0.429 8 T N 0.542 114.987 114.554 -0.182 0.000 2.699 8 T HA -0.109 4.242 4.350 0.001 0.000 0.268 8 T C 2.339 177.011 174.700 -0.046 0.000 1.036 8 T CA 1.897 63.942 62.100 -0.090 0.000 1.147 8 T CB -0.603 68.224 68.868 -0.069 0.000 0.862 8 T HN 0.732 nan 8.240 nan 0.000 0.446 9 A N 2.500 125.305 122.820 -0.024 0.000 1.845 9 A HA -0.168 4.153 4.320 0.001 0.000 0.215 9 A C 2.303 179.902 177.584 0.024 0.000 1.195 9 A CA 2.020 54.068 52.037 0.019 0.000 0.616 9 A CB -0.614 nan 19.000 nan 0.000 0.832 9 A HN 0.676 nan 8.150 nan 0.000 0.443 10 R N -0.543 119.981 120.500 0.039 0.000 2.237 10 R HA 0.060 4.401 4.340 0.001 0.000 0.219 10 R C 1.888 178.196 176.300 0.013 0.000 1.080 10 R CA 1.356 57.482 56.100 0.042 0.000 0.995 10 R CB -0.765 29.583 30.300 0.080 0.000 0.875 10 R HN 0.339 nan 8.270 nan 0.000 0.462 11 G N 0.723 109.518 108.800 -0.010 0.000 2.408 11 G HA2 -0.166 3.795 3.960 0.001 0.000 0.215 11 G HA3 -0.166 3.795 3.960 0.001 0.000 0.215 11 G C 0.264 175.158 174.900 -0.010 0.000 1.156 11 G CA 0.269 45.358 45.100 -0.017 0.000 0.793 11 G HN 0.367 nan 8.290 nan 0.000 0.535 12 N N -0.377 118.318 118.700 -0.008 0.000 2.642 12 N HA 0.289 5.030 4.740 0.001 0.000 0.308 12 N C 0.838 176.349 175.510 0.002 0.000 1.914 12 N CA -0.280 52.768 53.050 -0.004 0.000 0.893 12 N CB 1.174 39.657 38.487 -0.007 0.000 1.322 12 N HN 0.141 nan 8.380 nan 0.000 0.490 13 L N -0.484 120.743 121.223 0.005 0.000 2.093 13 L HA -0.033 4.307 4.340 0.001 0.000 0.208 13 L C 1.698 178.572 176.870 0.007 0.000 1.085 13 L CA 1.468 56.313 54.840 0.009 0.000 0.755 13 L CB -0.017 42.050 42.059 0.013 0.000 0.904 13 L HN 0.195 nan 8.230 nan 0.000 0.435 14 S N -0.051 115.652 115.700 0.004 0.000 2.370 14 S HA -0.170 4.300 4.470 0.001 0.000 0.226 14 S C 1.751 176.354 174.600 0.004 0.000 1.033 14 S CA 1.576 59.778 58.200 0.003 0.000 1.011 14 S CB -0.345 62.856 63.200 0.002 0.000 0.852 14 S HN 0.548 nan 8.310 nan 0.000 0.457 15 E N 1.304 121.506 120.200 0.003 0.000 2.152 15 E HA -0.025 4.326 4.350 0.001 0.000 0.192 15 E C 2.492 179.095 176.600 0.006 0.000 0.983 15 E CA 1.173 57.575 56.400 0.004 0.000 0.818 15 E CB -1.133 28.568 29.700 0.002 0.000 0.758 15 E HN 0.548 nan 8.360 nan 0.000 0.467 16 V N 1.650 121.568 119.914 0.007 0.000 2.237 16 V HA -0.255 3.865 4.120 0.001 0.000 0.245 16 V C 2.871 178.972 176.094 0.012 0.000 1.046 16 V CA 2.500 64.806 62.300 0.011 0.000 1.007 16 V CB -1.086 30.744 31.823 0.013 0.000 0.638 16 V HN 0.128 nan 8.190 nan 0.000 0.445 17 L N 0.529 121.758 121.223 0.009 0.000 2.129 17 L HA -0.204 4.136 4.340 0.001 0.000 0.212 17 L C 2.674 179.549 176.870 0.009 0.000 1.087 17 L CA 2.150 56.995 54.840 0.008 0.000 0.757 17 L CB -2.004 40.057 42.059 0.004 0.000 0.896 17 L HN 0.858 nan 8.230 nan 0.000 0.434 18 N N -0.182 118.523 118.700 0.008 0.000 2.171 18 N HA -0.114 4.627 4.740 0.001 0.000 0.184 18 N C 1.680 177.196 175.510 0.010 0.000 1.021 18 N CA 1.589 54.644 53.050 0.008 0.000 0.854 18 N CB -0.636 37.854 38.487 0.006 0.000 0.994 18 N HN 0.600 nan 8.380 nan 0.000 0.426 19 N N 0.144 118.851 118.700 0.012 0.000 2.149 19 N HA -0.096 4.645 4.740 0.001 0.000 0.188 19 N C 1.612 177.133 175.510 0.019 0.000 1.019 19 N CA 0.748 53.806 53.050 0.014 0.000 0.857 19 N CB 0.082 38.578 38.487 0.014 0.000 0.997 19 N HN -0.044 nan 8.380 nan 0.000 0.426 20 V N 1.242 121.168 119.914 0.021 0.000 2.515 20 V HA -0.141 3.979 4.120 0.001 0.000 0.250 20 V C 2.320 178.428 176.094 0.024 0.000 1.058 20 V CA 2.218 64.534 62.300 0.027 0.000 1.064 20 V CB -0.760 31.079 31.823 0.026 0.000 0.675 20 V HN 0.520 nan 8.190 nan 0.000 0.461 21 E N -0.536 119.674 120.200 0.017 0.000 2.485 21 E HA 0.406 4.757 4.350 0.001 0.000 0.194 21 E C 1.297 177.905 176.600 0.012 0.000 1.098 21 E CA 0.760 57.167 56.400 0.013 0.000 0.878 21 E CB -0.273 29.433 29.700 0.009 0.000 0.939 21 E HN 0.691 nan 8.360 nan 0.000 0.503 22 A N -1.442 121.387 122.820 0.015 0.000 2.610 22 A HA 0.590 4.911 4.320 0.001 0.000 0.291 22 A C 1.708 179.303 177.584 0.018 0.000 1.116 22 A CA 0.728 52.773 52.037 0.014 0.000 0.963 22 A CB -0.298 18.709 19.000 0.012 0.000 1.220 22 A HN 1.406 nan 8.150 nan 0.000 0.530 23 G N -0.599 108.215 108.800 0.024 0.000 2.157 23 G HA2 -0.202 3.759 3.960 0.001 0.000 0.248 23 G HA3 -0.202 3.759 3.960 0.001 0.000 0.248 23 G C -0.064 174.863 174.900 0.045 0.000 0.979 23 G CA 0.261 45.380 45.100 0.032 0.000 0.650 23 G HN 0.519 nan 8.290 nan 0.000 0.529 24 E N 0.852 121.076 120.200 0.040 0.000 2.313 24 E HA 0.315 4.666 4.350 0.001 0.000 0.276 24 E C -0.033 176.600 176.600 0.055 0.000 1.031 24 E CA -0.160 56.266 56.400 0.042 0.000 0.857 24 E CB 0.518 30.237 29.700 0.031 0.000 1.040 24 E HN 0.544 nan 8.360 nan 0.000 0.408 25 E N 1.935 122.171 120.200 0.060 0.000 2.146 25 E HA 0.256 4.606 4.350 0.001 0.000 0.282 25 E C -1.003 175.626 176.600 0.048 0.000 0.989 25 E CA -0.497 55.944 56.400 0.067 0.000 0.799 25 E CB 1.696 31.441 29.700 0.076 0.000 1.088 25 E HN 0.115 nan 8.360 nan 0.000 0.397 26 V N 3.892 123.833 119.914 0.044 0.000 2.304 26 V HA 0.102 4.223 4.120 0.001 0.000 0.278 26 V C 0.171 176.286 176.094 0.036 0.000 1.018 26 V CA -0.670 61.651 62.300 0.035 0.000 0.814 26 V CB 0.944 32.785 31.823 0.030 0.000 1.021 26 V HN 0.674 nan 8.190 nan 0.000 0.440 27 E N 4.683 124.903 120.200 0.033 0.000 2.392 27 E HA 0.265 4.615 4.350 0.001 0.000 0.264 27 E C -0.861 175.763 176.600 0.040 0.000 1.024 27 E CA -0.237 56.184 56.400 0.034 0.000 0.903 27 E CB 0.772 30.489 29.700 0.028 0.000 0.963 27 E HN 0.640 nan 8.360 nan 0.000 0.432 28 I N 4.325 124.923 120.570 0.047 0.000 2.428 28 I HA 0.251 4.421 4.170 0.001 0.000 0.279 28 I C 0.721 176.888 176.117 0.084 0.000 1.040 28 I CA -0.366 60.976 61.300 0.070 0.000 1.171 28 I CB 1.103 39.148 38.000 0.075 0.000 1.312 28 I HN 0.595 nan 8.210 nan 0.000 0.470 29 T N 3.557 118.168 114.554 0.094 0.000 2.882 29 T HA 0.840 5.191 4.350 0.001 0.000 0.287 29 T C 0.262 175.074 174.700 0.186 0.000 1.014 29 T CA -0.360 61.800 62.100 0.101 0.000 1.049 29 T CB 0.513 nan 68.868 nan 0.000 1.001 29 T HN 0.691 nan 8.240 nan 0.000 0.525 30 R N -0.260 120.332 120.500 0.152 0.000 2.668 30 R HA 0.869 5.210 4.340 0.001 0.000 0.272 30 R C 0.023 176.403 176.300 0.132 0.000 1.019 30 R CA -0.115 56.107 56.100 0.203 0.000 0.894 30 R CB -0.443 nan 30.300 nan 0.000 1.228 30 R HN 1.540 nan 8.270 nan 0.000 0.460 31 R N 0.389 120.994 120.500 0.175 0.000 2.488 31 R HA 0.435 4.776 4.340 0.001 0.000 0.317 31 R C 1.516 177.849 176.300 0.055 0.000 0.941 31 R CA 0.919 57.082 56.100 0.105 0.000 1.076 31 R CB -1.124 nan 30.300 nan 0.000 0.917 31 R HN 2.671 nan 8.270 nan 0.000 0.407 32 G N -0.732 108.091 108.800 0.039 0.000 2.321 32 G HA2 0.082 4.042 3.960 0.001 0.000 0.287 32 G HA3 0.082 4.042 3.960 0.001 0.000 0.287 32 G C 0.441 175.347 174.900 0.009 0.000 1.018 32 G CA 1.541 46.653 45.100 0.021 0.000 0.855 32 G HN 1.815 nan 8.290 nan 0.000 0.507 33 R N -1.620 118.886 120.500 0.009 0.000 2.950 33 R HA 1.000 5.341 4.340 0.001 0.000 0.253 33 R C 0.024 176.324 176.300 0.000 0.000 1.168 33 R CA 0.878 56.974 56.100 -0.007 0.000 1.014 33 R CB 0.224 30.506 30.300 -0.030 0.000 1.228 33 R HN 1.748 nan 8.270 nan 0.000 0.487 34 E N 2.349 122.545 120.200 -0.007 0.000 2.200 34 E HA 0.532 4.883 4.350 0.001 0.000 0.283 34 E C -1.854 174.747 176.600 0.002 0.000 1.015 34 E CA -1.694 54.705 56.400 -0.001 0.000 0.819 34 E CB 0.304 nan 29.700 nan 0.000 1.081 34 E HN 0.704 nan 8.360 nan 0.000 0.397 35 P HA 0.553 nan 4.420 nan 0.000 0.272 35 P C -0.403 176.907 177.300 0.016 0.000 1.240 35 P CA -0.005 63.107 63.100 0.020 0.000 0.791 35 P CB 1.334 33.049 31.700 0.025 0.000 0.978 36 A N 0.652 123.485 122.820 0.021 0.000 2.392 36 A HA 0.771 5.091 4.320 0.001 0.000 0.283 36 A C -0.861 176.740 177.584 0.028 0.000 1.197 36 A CA -0.623 51.425 52.037 0.019 0.000 0.895 36 A CB 1.278 20.285 19.000 0.011 0.000 1.400 36 A HN 0.356 nan 8.150 nan 0.000 0.461 37 V N -0.014 119.917 119.914 0.029 0.000 3.049 37 V HA 0.579 4.700 4.120 0.001 0.000 0.309 37 V C -1.071 175.040 176.094 0.029 0.000 1.148 37 V CA -0.363 61.960 62.300 0.038 0.000 0.990 37 V CB 1.982 33.839 31.823 0.057 0.000 1.039 37 V HN 0.853 nan 8.190 nan 0.000 0.430 38 I N 3.222 123.813 120.570 0.034 0.000 2.534 38 I HA 0.896 5.067 4.170 0.001 0.000 0.288 38 I C -1.030 175.114 176.117 0.045 0.000 1.077 38 I CA -0.377 60.935 61.300 0.020 0.000 1.051 38 I CB 1.354 39.360 38.000 0.010 0.000 1.234 38 I HN 0.698 nan 8.210 nan 0.000 0.425 39 V N 3.808 123.753 119.914 0.052 0.000 3.182 39 V HA 0.844 4.964 4.120 0.001 0.000 0.308 39 V C 0.517 176.650 176.094 0.064 0.000 1.240 39 V CA -0.370 61.981 62.300 0.086 0.000 1.063 39 V CB 1.636 33.559 31.823 0.168 0.000 1.076 39 V HN 0.863 nan 8.190 nan 0.000 0.446 40 S N 0.220 115.961 115.700 0.070 0.000 2.563 40 S HA 0.498 4.968 4.470 0.001 0.000 0.269 40 S C 1.365 176.009 174.600 0.073 0.000 1.364 40 S CA 0.956 59.187 58.200 0.050 0.000 1.010 40 S CB -0.048 63.175 63.200 0.038 0.000 0.877 40 S HN 2.125 nan 8.310 nan 0.000 0.549 41 K N 0.691 121.120 120.400 0.048 0.000 2.031 41 K HA 0.341 4.662 4.320 0.001 0.000 0.205 41 K C 2.612 179.280 176.600 0.114 0.000 1.049 41 K CA 2.046 58.374 56.287 0.068 0.000 0.939 41 K CB -1.568 nan 32.500 nan 0.000 0.717 41 K HN 1.297 nan 8.250 nan 0.000 0.438 42 A N 1.122 123.976 122.820 0.057 0.000 1.842 42 A HA -0.192 4.129 4.320 0.001 0.000 0.217 42 A C 2.612 180.198 177.584 0.002 0.000 1.206 42 A CA 2.986 55.037 52.037 0.024 0.000 0.630 42 A CB -1.423 17.574 19.000 -0.004 0.000 0.839 42 A HN 0.492 nan 8.150 nan 0.000 0.447 43 T N -0.726 113.815 114.554 -0.021 0.000 2.680 43 T HA -0.240 4.111 4.350 0.001 0.000 0.268 43 T C 1.569 176.208 174.700 -0.102 0.000 1.033 43 T CA 1.917 63.940 62.100 -0.128 0.000 1.152 43 T CB -0.511 68.325 68.868 -0.053 0.000 0.859 43 T HN 0.467 nan 8.240 nan 0.000 0.452 44 F N 2.246 122.184 119.950 -0.020 0.000 2.069 44 F HA -0.126 4.402 4.527 0.001 0.000 0.298 44 F C 2.385 178.213 175.800 0.047 0.000 1.113 44 F CA 1.455 59.500 58.000 0.075 0.000 1.214 44 F CB -0.200 38.838 39.000 0.063 0.000 0.978 44 F HN 0.029 nan 8.300 nan 0.000 0.474 45 E N 0.628 120.863 120.200 0.057 0.000 2.268 45 E HA -0.127 4.223 4.350 0.001 0.000 0.195 45 E C 2.343 178.871 176.600 -0.121 0.000 0.995 45 E CA 0.880 57.244 56.400 -0.060 0.000 0.836 45 E CB -0.715 29.025 29.700 0.066 0.000 0.763 45 E HN 0.532 nan 8.360 nan 0.000 0.491 46 A N 0.859 123.587 122.820 -0.153 0.000 1.858 46 A HA -0.203 4.118 4.320 0.001 0.000 0.216 46 A C 1.965 179.427 177.584 -0.203 0.000 1.190 46 A CA 1.307 53.216 52.037 -0.213 0.000 0.617 46 A CB -0.830 17.971 19.000 -0.332 0.000 0.827 46 A HN 0.184 nan 8.150 nan 0.000 0.443 47 Y N 0.149 120.375 120.300 -0.124 0.000 2.114 47 Y HA -0.121 4.429 4.550 0.000 0.000 0.284 47 Y C 3.039 178.826 175.900 -0.188 0.000 1.143 47 Y CA 1.787 59.801 58.100 -0.143 0.000 1.135 47 Y CB -0.986 37.383 38.460 -0.151 0.000 0.980 47 Y HN 0.401 nan 8.280 nan 0.000 0.499 48 K N 0.881 121.188 120.400 -0.155 0.000 2.044 48 K HA -0.167 4.154 4.320 0.001 0.000 0.210 48 K C 1.913 178.454 176.600 -0.098 0.000 1.049 48 K CA 2.252 58.417 56.287 -0.203 0.000 0.927 48 K CB -1.691 30.590 32.500 -0.365 0.000 0.713 48 K HN 0.422 nan 8.250 nan 0.000 0.443 49 K N 0.296 120.646 120.400 -0.084 0.000 2.589 49 K HA 0.648 4.969 4.320 0.001 0.000 0.204 49 K C 1.640 178.220 176.600 -0.033 0.000 1.029 49 K CA 0.959 57.217 56.287 -0.049 0.000 1.177 49 K CB -0.752 31.722 32.500 -0.043 0.000 0.902 49 K HN 0.816 nan 8.250 nan 0.000 0.501 50 A N -1.328 121.479 122.820 -0.022 0.000 2.141 50 A HA 0.631 4.951 4.320 0.001 0.000 0.196 50 A C 2.359 179.945 177.584 0.003 0.000 1.502 50 A CA 1.013 53.049 52.037 -0.002 0.000 1.075 50 A CB 0.027 nan 19.000 nan 0.000 1.217 50 A HN 0.647 nan 8.150 nan 0.000 0.477 51 A N 0.665 123.483 122.820 -0.003 0.000 1.874 51 A HA 0.116 4.436 4.320 0.001 0.000 0.214 51 A C 2.092 179.666 177.584 -0.017 0.000 1.189 51 A CA 1.435 53.465 52.037 -0.012 0.000 0.615 51 A CB -0.607 18.377 19.000 -0.027 0.000 0.830 51 A HN 0.887 nan 8.150 nan 0.000 0.443 52 L N -0.164 121.045 121.223 -0.023 0.000 2.046 52 L HA -0.187 4.154 4.340 0.001 0.000 0.208 52 L C 1.322 178.185 176.870 -0.012 0.000 1.077 52 L CA 2.886 57.715 54.840 -0.018 0.000 0.747 52 L CB -1.674 40.373 42.059 -0.019 0.000 0.896 52 L HN 0.276 nan 8.230 nan 0.000 0.432 53 D N 1.166 121.560 120.400 -0.011 0.000 2.190 53 D HA -0.157 4.484 4.640 0.001 0.000 0.200 53 D C 2.209 178.505 176.300 -0.006 0.000 0.992 53 D CA 1.726 55.722 54.000 -0.008 0.000 0.854 53 D CB 0.081 40.876 40.800 -0.008 0.000 0.936 53 D HN 0.605 nan 8.370 nan 0.000 0.462 54 A N 1.015 123.832 122.820 -0.006 0.000 2.021 54 A HA -0.090 4.231 4.320 0.001 0.000 0.216 54 A C 1.967 179.548 177.584 -0.005 0.000 1.163 54 A CA 0.941 52.975 52.037 -0.004 0.000 0.676 54 A CB -0.187 18.811 19.000 -0.003 0.000 0.818 54 A HN 0.337 nan 8.150 nan 0.000 0.453 55 E N -1.702 118.494 120.200 -0.007 0.000 2.452 55 E HA 0.072 4.423 4.350 0.001 0.000 0.197 55 E C 1.599 178.197 176.600 -0.005 0.000 1.022 55 E CA 0.683 57.079 56.400 -0.006 0.000 0.890 55 E CB -0.413 29.282 29.700 -0.008 0.000 0.918 55 E HN 0.503 nan 8.360 nan 0.000 0.496 56 F N 1.785 121.732 119.950 -0.005 0.000 2.335 56 F HA 0.496 5.024 4.527 0.001 0.000 0.296 56 F C 2.480 178.278 175.800 -0.003 0.000 1.091 56 F CA 0.667 58.665 58.000 -0.004 0.000 1.399 56 F CB -0.551 38.446 39.000 -0.004 0.000 1.067 56 F HN 0.334 nan 8.300 nan 0.000 0.520 57 A N -1.307 121.511 122.820 -0.003 0.000 2.235 57 A HA 0.170 4.491 4.320 0.001 0.000 0.208 57 A C 2.127 179.709 177.584 -0.003 0.000 1.172 57 A CA 1.344 53.379 52.037 -0.003 0.000 0.786 57 A CB -0.897 18.102 19.000 -0.003 0.000 0.804 57 A HN 0.494 nan 8.150 nan 0.000 0.479 58 S N -1.579 114.120 115.700 -0.003 0.000 2.486 58 S HA 0.140 4.611 4.470 0.001 0.000 0.220 58 S C 1.824 176.423 174.600 -0.003 0.000 1.011 58 S CA 0.930 59.128 58.200 -0.003 0.000 0.921 58 S CB -0.250 62.948 63.200 -0.004 0.000 0.785 58 S HN 0.810 nan 8.310 nan 0.000 0.517 59 L N -0.750 120.471 121.223 -0.002 0.000 2.375 59 L HA 0.533 4.874 4.340 0.001 0.000 0.215 59 L C 1.835 178.704 176.870 -0.002 0.000 1.108 59 L CA 1.394 56.233 54.840 -0.002 0.000 0.830 59 L CB -2.254 39.804 42.059 -0.002 0.000 0.959 59 L HN 1.013 nan 8.230 nan 0.000 0.457 60 F N -1.773 118.176 119.950 -0.002 0.000 2.999 60 F HA 0.037 4.565 4.527 0.001 0.000 0.291 60 F C 0.795 176.595 175.800 -0.001 0.000 0.824 60 F CA 1.638 59.638 58.000 -0.002 0.000 1.255 60 F CB -2.293 36.706 39.000 -0.001 0.000 1.333 60 F HN 1.209 nan 8.300 nan 0.000 0.502 61 D N -3.121 117.279 120.400 -0.001 0.000 3.106 61 D HA 0.737 5.378 4.640 0.001 0.000 0.216 61 D C 1.993 178.292 176.300 -0.001 0.000 1.540 61 D CA 2.804 56.803 54.000 -0.001 0.000 1.389 61 D CB -0.201 nan 40.800 nan 0.000 1.080 61 D HN 2.690 nan 8.370 nan 0.000 0.270 62 T N -1.748 112.805 114.554 -0.001 0.000 13.238 62 T HA 0.308 4.659 4.350 0.001 0.000 0.399 62 T C 0.078 174.777 174.700 -0.001 0.000 1.590 62 T CA 0.672 62.771 62.100 -0.002 0.000 2.617 62 T CB -1.289 67.578 68.868 -0.002 0.000 2.529 62 T HN 1.243 nan 8.240 nan 0.000 0.190 63 L N 0.032 121.255 121.223 -0.001 0.000 2.828 63 L HA 0.703 5.043 4.340 0.001 0.000 0.264 63 L C -1.585 175.285 176.870 0.000 0.000 1.106 63 L CA -1.304 53.536 54.840 -0.000 0.000 0.955 63 L CB 1.359 43.417 42.059 -0.001 0.000 1.558 63 L HN 0.464 nan 8.230 nan 0.000 0.386 64 D N 0.077 120.478 120.400 0.000 0.000 2.317 64 D HA 0.279 4.919 4.640 0.001 0.000 0.252 64 D C -0.232 176.068 176.300 0.001 0.000 1.174 64 D CA 0.297 54.298 54.000 0.001 0.000 0.866 64 D CB 1.342 42.143 40.800 0.001 0.000 1.127 64 D HN 0.462 nan 8.370 nan 0.000 0.467 65 S N 2.887 118.587 115.700 0.001 0.000 2.506 65 S HA 0.199 4.670 4.470 0.001 0.000 0.245 65 S C 1.229 175.830 174.600 0.002 0.000 1.088 65 S CA 0.005 58.205 58.200 0.001 0.000 1.099 65 S CB 0.351 63.551 63.200 -0.000 0.000 0.805 65 S HN 0.700 nan 8.310 nan 0.000 0.461 66 T N -0.190 114.365 114.554 0.003 0.000 3.188 66 T HA 0.232 4.582 4.350 0.001 0.000 0.250 66 T C 1.444 176.148 174.700 0.007 0.000 1.077 66 T CA 0.685 62.788 62.100 0.005 0.000 0.967 66 T CB -0.698 68.173 68.868 0.005 0.000 1.006 66 T HN 0.495 nan 8.240 nan 0.000 0.552 67 N N 0.966 119.669 118.700 0.006 0.000 2.368 67 N HA 0.236 4.977 4.740 0.001 0.000 0.178 67 N C 1.843 177.357 175.510 0.007 0.000 1.021 67 N CA 1.008 54.062 53.050 0.006 0.000 0.875 67 N CB -0.547 37.943 38.487 0.005 0.000 1.020 67 N HN 0.641 nan 8.380 nan 0.000 0.433 68 K N 1.514 121.918 120.400 0.007 0.000 3.245 68 K HA 0.159 4.480 4.320 0.001 0.000 0.285 68 K C 0.512 177.119 176.600 0.011 0.000 1.156 68 K CA 0.314 56.606 56.287 0.008 0.000 1.162 68 K CB -1.455 31.048 32.500 0.006 0.000 1.365 68 K HN 0.768 nan 8.250 nan 0.000 0.316 69 E N 0.304 120.512 120.200 0.013 0.000 2.501 69 E HA 0.095 4.445 4.350 0.001 0.000 0.201 69 E C -0.123 176.491 176.600 0.023 0.000 1.016 69 E CA -0.183 56.228 56.400 0.019 0.000 0.920 69 E CB 0.153 29.865 29.700 0.020 0.000 1.023 69 E HN 0.550 nan 8.360 nan 0.000 0.474 70 L N -2.802 118.433 121.223 0.019 0.000 2.434 70 L HA 0.760 5.101 4.340 0.001 0.000 0.260 70 L C -0.475 176.402 176.870 0.011 0.000 0.983 70 L CA -1.360 53.489 54.840 0.014 0.000 0.820 70 L CB 0.321 42.388 42.059 0.014 0.000 1.361 70 L HN -0.212 nan 8.230 nan 0.000 0.410 71 V N 0.034 119.953 119.914 0.009 0.000 2.666 71 V HA 0.543 4.663 4.120 0.001 0.000 0.261 71 V C 0.720 176.818 176.094 0.006 0.000 0.892 71 V CA -0.017 62.287 62.300 0.007 0.000 0.937 71 V CB 0.487 nan 31.823 nan 0.000 1.063 71 V HN 1.306 nan 8.190 nan 0.000 0.494 72 N N 0.000 118.703 118.700 0.006 0.000 0.000 72 N HA 0.000 4.741 4.740 0.001 0.000 0.000 72 N CA 0.000 53.053 53.050 0.004 0.000 0.000 72 N CB 0.000 38.489 38.487 0.004 0.000 0.000 72 N HN 0.000 nan 8.380 nan 0.000 0.000