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 3o65_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.222 176.300 -0.131 0.000 0.000 1 M CA 0.000 55.246 55.300 -0.090 0.000 0.000 1 M CB 0.000 32.547 32.600 -0.088 0.000 0.000 2 Q N 2.538 122.231 119.800 -0.178 0.000 2.307 2 Q HA 0.815 5.155 4.340 -0.000 0.000 0.262 2 Q C -1.364 174.362 176.000 -0.458 0.000 0.961 2 Q CA -0.771 54.862 55.803 -0.283 0.000 0.882 2 Q CB 1.682 30.262 28.738 -0.265 0.000 1.264 2 Q HN 0.682 nan 8.270 nan 0.000 0.446 3 I N -0.852 119.417 120.570 -0.502 0.000 3.108 3 I HA 0.669 4.839 4.170 -0.000 0.000 0.312 3 I C -1.377 174.333 176.117 -0.679 0.000 1.095 3 I CA -1.236 59.713 61.300 -0.585 0.000 1.000 3 I CB 1.796 39.615 38.000 -0.302 0.000 1.229 3 I HN 0.390 nan 8.210 nan 0.000 0.454 4 F N 1.889 121.802 119.950 -0.061 0.000 2.520 4 F HA 0.648 5.175 4.527 0.000 0.000 0.322 4 F C -0.338 175.413 175.800 -0.082 0.000 1.103 4 F CA -1.019 56.946 58.000 -0.059 0.000 0.926 4 F CB 2.133 41.104 39.000 -0.049 0.000 1.154 4 F HN 0.085 nan 8.300 nan 0.000 0.453 5 V N 3.269 123.255 119.914 0.121 0.000 2.349 5 V HA 0.323 4.443 4.120 -0.000 0.000 0.284 5 V C -0.258 175.849 176.094 0.023 0.000 1.014 5 V CA -1.050 61.267 62.300 0.027 0.000 0.826 5 V CB 1.302 33.133 31.823 0.012 0.000 1.009 5 V HN 0.659 nan 8.190 nan 0.000 0.431 6 K N 3.585 123.969 120.400 -0.028 0.000 2.211 6 K HA 0.525 4.845 4.320 -0.000 0.000 0.275 6 K C 0.518 177.155 176.600 0.062 0.000 1.024 6 K CA -0.326 55.964 56.287 0.005 0.000 0.887 6 K CB 1.270 33.757 32.500 -0.021 0.000 1.084 6 K HN 0.829 nan 8.250 nan 0.000 0.463 7 T N 0.621 115.210 114.554 0.058 0.000 2.810 7 T HA 0.181 4.531 4.350 -0.000 0.000 0.277 7 T C 0.943 175.689 174.700 0.076 0.000 0.973 7 T CA -0.736 61.402 62.100 0.063 0.000 0.949 7 T CB 0.514 69.405 68.868 0.039 0.000 1.075 7 T HN 0.393 nan 8.240 nan 0.000 0.537 8 L N 0.811 122.068 121.223 0.057 0.000 2.567 8 L HA 0.234 4.574 4.340 -0.000 0.000 0.225 8 L C 2.142 179.029 176.870 0.028 0.000 1.119 8 L CA 0.971 55.837 54.840 0.043 0.000 0.871 8 L CB -0.355 41.721 42.059 0.028 0.000 1.036 8 L HN 1.062 nan 8.230 nan 0.000 0.459 9 T N -4.497 110.072 114.554 0.026 0.000 3.293 9 T HA 0.577 4.927 4.350 -0.000 0.000 0.276 9 T C 1.163 175.872 174.700 0.015 0.000 1.003 9 T CA 0.213 62.323 62.100 0.017 0.000 0.916 9 T CB 0.464 69.341 68.868 0.015 0.000 1.134 9 T HN 0.311 nan 8.240 nan 0.000 0.530 10 G N 1.654 110.464 108.800 0.017 0.000 2.475 10 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.209 10 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.209 10 G C -0.023 174.883 174.900 0.009 0.000 1.127 10 G CA -0.170 44.937 45.100 0.011 0.000 0.681 10 G HN 0.786 nan 8.290 nan 0.000 0.517 11 K N 2.419 122.827 120.400 0.013 0.000 2.322 11 K HA 0.644 4.964 4.320 -0.000 0.000 0.283 11 K C -0.344 176.265 176.600 0.016 0.000 1.042 11 K CA 0.380 56.675 56.287 0.012 0.000 0.958 11 K CB 0.781 33.290 32.500 0.015 0.000 0.984 11 K HN 0.185 nan 8.250 nan 0.000 0.473 12 T N 5.420 119.980 114.554 0.010 0.000 2.779 12 T HA 0.504 4.854 4.350 -0.000 0.000 0.280 12 T C -0.131 174.596 174.700 0.046 0.000 0.987 12 T CA -0.558 61.552 62.100 0.018 0.000 0.966 12 T CB 0.369 69.222 68.868 -0.025 0.000 0.933 12 T HN 0.441 nan 8.240 nan 0.000 0.442 13 I N 2.511 123.123 120.570 0.070 0.000 2.392 13 I HA 0.344 4.514 4.170 -0.000 0.000 0.295 13 I C 0.345 176.542 176.117 0.134 0.000 0.985 13 I CA -0.657 60.688 61.300 0.074 0.000 1.221 13 I CB 1.708 39.733 38.000 0.043 0.000 1.366 13 I HN 0.469 nan 8.210 nan 0.000 0.467 14 T N 7.088 121.721 114.554 0.131 0.000 2.770 14 T HA 0.554 4.904 4.350 -0.000 0.000 0.297 14 T C -0.164 174.546 174.700 0.016 0.000 0.997 14 T CA -0.419 61.769 62.100 0.148 0.000 0.949 14 T CB 0.432 69.428 68.868 0.213 0.000 0.941 14 T HN 0.264 nan 8.240 nan 0.000 0.457 15 L N 2.533 123.719 121.223 -0.061 0.000 2.334 15 L HA 0.616 4.956 4.340 -0.000 0.000 0.272 15 L C 0.199 177.002 176.870 -0.111 0.000 1.020 15 L CA -1.072 53.723 54.840 -0.075 0.000 0.812 15 L CB 1.738 43.753 42.059 -0.074 0.000 1.264 15 L HN 0.455 nan 8.230 nan 0.000 0.439 16 E N 2.052 122.205 120.200 -0.078 0.000 2.092 16 E HA 0.488 4.838 4.350 -0.000 0.000 0.271 16 E C -1.091 175.466 176.600 -0.072 0.000 0.919 16 E CA -0.457 55.895 56.400 -0.080 0.000 0.760 16 E CB 1.258 30.925 29.700 -0.055 0.000 1.106 16 E HN 0.351 nan 8.360 nan 0.000 0.408 17 V N 0.777 120.639 119.914 -0.086 0.000 3.167 17 V HA 0.722 4.842 4.120 -0.000 0.000 0.310 17 V C -0.740 175.313 176.094 -0.069 0.000 1.207 17 V CA -0.873 61.383 62.300 -0.073 0.000 1.059 17 V CB 2.225 33.997 31.823 -0.085 0.000 1.079 17 V HN 0.505 nan 8.190 nan 0.000 0.446 18 E N 1.013 121.180 120.200 -0.056 0.000 2.277 18 E HA 0.479 4.829 4.350 -0.000 0.000 0.266 18 E C -2.365 174.206 176.600 -0.047 0.000 0.901 18 E CA -1.926 54.444 56.400 -0.049 0.000 0.782 18 E CB 2.277 31.956 29.700 -0.036 0.000 1.228 18 E HN 0.526 nan 8.360 nan 0.000 0.424 19 P HA -0.113 nan 4.420 nan 0.000 0.220 19 P C 1.045 178.327 177.300 -0.030 0.000 1.148 19 P CA 1.156 64.232 63.100 -0.041 0.000 0.803 19 P CB 0.226 31.905 31.700 -0.036 0.000 0.782 20 S N -2.503 113.181 115.700 -0.027 0.000 2.603 20 S HA 0.023 4.493 4.470 -0.000 0.000 0.220 20 S C 0.607 175.196 174.600 -0.018 0.000 0.967 20 S CA -0.118 58.069 58.200 -0.022 0.000 0.920 20 S CB -0.899 62.289 63.200 -0.020 0.000 0.773 20 S HN 0.015 nan 8.310 nan 0.000 0.529 21 D N 3.832 124.220 120.400 -0.020 0.000 2.424 21 D HA 0.216 4.856 4.640 -0.000 0.000 0.244 21 D C 0.638 176.936 176.300 -0.003 0.000 1.134 21 D CA 0.484 54.475 54.000 -0.015 0.000 0.881 21 D CB 1.256 42.041 40.800 -0.024 0.000 1.191 21 D HN 0.464 nan 8.370 nan 0.000 0.445 22 T N -0.504 114.053 114.554 0.004 0.000 2.904 22 T HA 0.148 4.498 4.350 -0.000 0.000 0.290 22 T C 1.811 176.529 174.700 0.029 0.000 1.018 22 T CA -0.895 61.218 62.100 0.021 0.000 1.075 22 T CB 0.783 69.661 68.868 0.017 0.000 0.986 22 T HN 0.119 nan 8.240 nan 0.000 0.523 23 I N 0.818 121.424 120.570 0.060 0.000 2.248 23 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 23 I C 2.504 178.636 176.117 0.026 0.000 1.107 23 I CA 1.588 62.918 61.300 0.050 0.000 1.373 23 I CB -1.367 36.685 38.000 0.086 0.000 1.055 23 I HN 0.943 nan 8.210 nan 0.000 0.418 24 E N 1.052 121.269 120.200 0.028 0.000 2.058 24 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 24 E C 1.896 178.501 176.600 0.008 0.000 0.997 24 E CA 1.515 57.925 56.400 0.017 0.000 0.801 24 E CB 0.067 29.777 29.700 0.016 0.000 0.746 24 E HN 0.447 nan 8.360 nan 0.000 0.450 25 N N 0.164 118.867 118.700 0.004 0.000 2.166 25 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 25 N C 1.867 177.372 175.510 -0.008 0.000 1.019 25 N CA 1.006 54.054 53.050 -0.003 0.000 0.856 25 N CB -0.320 38.163 38.487 -0.006 0.000 0.993 25 N HN 0.071 nan 8.380 nan 0.000 0.426 26 V N 1.437 121.345 119.914 -0.010 0.000 2.427 26 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 26 V C 2.104 178.190 176.094 -0.014 0.000 1.051 26 V CA 1.439 63.727 62.300 -0.019 0.000 1.048 26 V CB -0.289 31.517 31.823 -0.028 0.000 0.666 26 V HN 0.302 nan 8.190 nan 0.000 0.456 27 K N 0.078 120.474 120.400 -0.006 0.000 2.148 27 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 27 K C 2.231 178.830 176.600 -0.002 0.000 1.050 27 K CA 1.311 57.596 56.287 -0.002 0.000 0.942 27 K CB -0.304 32.198 32.500 0.003 0.000 0.724 27 K HN 0.481 nan 8.250 nan 0.000 0.446 28 A N 1.761 124.580 122.820 -0.002 0.000 1.929 28 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 28 A C 1.825 179.406 177.584 -0.005 0.000 1.176 28 A CA 1.195 53.230 52.037 -0.002 0.000 0.628 28 A CB -0.160 18.839 19.000 -0.002 0.000 0.816 28 A HN 0.134 nan 8.150 nan 0.000 0.444 29 K N -0.319 120.075 120.400 -0.009 0.000 2.032 29 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 29 K C 1.761 178.355 176.600 -0.009 0.000 1.048 29 K CA 1.643 57.923 56.287 -0.012 0.000 0.927 29 K CB -0.421 32.067 32.500 -0.019 0.000 0.712 29 K HN 0.533 nan 8.250 nan 0.000 0.441 30 I N 1.200 121.766 120.570 -0.008 0.000 2.361 30 I HA -0.300 3.870 4.170 -0.000 0.000 0.251 30 I C 2.816 178.933 176.117 0.000 0.000 1.133 30 I CA 1.140 62.438 61.300 -0.003 0.000 1.413 30 I CB -0.208 37.791 38.000 -0.002 0.000 1.073 30 I HN 0.301 nan 8.210 nan 0.000 0.424 31 Q N 0.985 120.785 119.800 -0.000 0.000 2.016 31 Q HA -0.231 4.109 4.340 -0.000 0.000 0.200 31 Q C 1.728 177.728 176.000 0.001 0.000 0.978 31 Q CA 1.795 57.599 55.803 0.001 0.000 0.833 31 Q CB 0.073 28.812 28.738 0.001 0.000 0.895 31 Q HN 0.388 nan 8.270 nan 0.000 0.427 32 D N 0.543 120.942 120.400 -0.001 0.000 2.133 32 D HA -0.207 4.433 4.640 -0.000 0.000 0.192 32 D C 1.664 177.963 176.300 -0.001 0.000 1.001 32 D CA 1.582 55.581 54.000 -0.002 0.000 0.844 32 D CB -0.090 40.708 40.800 -0.004 0.000 0.944 32 D HN 0.277 nan 8.370 nan 0.000 0.447 33 K N -0.149 120.251 120.400 -0.001 0.000 2.186 33 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 33 K C 1.266 177.868 176.600 0.004 0.000 1.052 33 K CA 0.823 57.111 56.287 0.001 0.000 0.965 33 K CB 0.497 32.997 32.500 0.000 0.000 0.746 33 K HN -0.096 nan 8.250 nan 0.000 0.457 34 E N -1.318 118.884 120.200 0.004 0.000 2.541 34 E HA 0.116 4.466 4.350 -0.000 0.000 0.219 34 E C 0.727 177.330 176.600 0.006 0.000 0.922 34 E CA 0.645 57.049 56.400 0.006 0.000 1.095 34 E CB 1.446 31.151 29.700 0.008 0.000 1.112 34 E HN 0.461 nan 8.360 nan 0.000 0.516 35 G N 2.334 111.136 108.800 0.004 0.000 2.168 35 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.263 35 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.263 35 G C 0.397 175.300 174.900 0.005 0.000 0.977 35 G CA 0.465 45.567 45.100 0.004 0.000 0.659 35 G HN 0.275 nan 8.290 nan 0.000 0.533 36 I N 2.473 123.046 120.570 0.006 0.000 2.436 36 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 36 I C -1.730 174.390 176.117 0.006 0.000 1.083 36 I CA -2.102 59.202 61.300 0.006 0.000 1.372 36 I CB 0.902 38.906 38.000 0.008 0.000 1.408 36 I HN -0.105 nan 8.210 nan 0.000 0.516 37 P HA 0.129 nan 4.420 nan 0.000 0.271 37 P C -2.112 175.191 177.300 0.006 0.000 1.218 37 P CA -1.384 61.719 63.100 0.005 0.000 0.780 37 P CB 0.133 31.836 31.700 0.005 0.000 0.901 38 P HA -0.215 nan 4.420 nan 0.000 0.216 38 P C 0.826 178.131 177.300 0.008 0.000 1.153 38 P CA 1.579 64.683 63.100 0.007 0.000 0.858 38 P CB -0.145 31.559 31.700 0.006 0.000 0.789 39 D N -1.003 119.402 120.400 0.008 0.000 2.271 39 D HA -0.161 4.479 4.640 -0.000 0.000 0.207 39 D C 1.583 177.889 176.300 0.009 0.000 0.983 39 D CA 1.046 55.051 54.000 0.009 0.000 0.878 39 D CB -0.434 40.370 40.800 0.008 0.000 0.920 39 D HN 0.374 nan 8.370 nan 0.000 0.479 40 Q N -0.486 119.319 119.800 0.009 0.000 2.280 40 Q HA 0.138 4.478 4.340 -0.000 0.000 0.201 40 Q C -0.099 175.908 176.000 0.011 0.000 0.890 40 Q CA 0.051 55.860 55.803 0.009 0.000 0.947 40 Q CB 0.583 29.326 28.738 0.009 0.000 1.081 40 Q HN 0.330 nan 8.270 nan 0.000 0.502 41 Q N 1.174 120.981 119.800 0.011 0.000 2.307 41 Q HA 0.400 4.740 4.340 -0.000 0.000 0.262 41 Q C -0.770 175.238 176.000 0.014 0.000 0.961 41 Q CA -0.374 55.437 55.803 0.013 0.000 0.882 41 Q CB 1.975 30.719 28.738 0.010 0.000 1.264 41 Q HN 0.020 nan 8.270 nan 0.000 0.446 42 R N 3.752 124.262 120.500 0.017 0.000 2.393 42 R HA 0.475 4.815 4.340 -0.000 0.000 0.315 42 R C -1.483 174.830 176.300 0.021 0.000 0.952 42 R CA -0.397 55.713 56.100 0.017 0.000 0.842 42 R CB 0.717 31.027 30.300 0.017 0.000 1.163 42 R HN 0.590 nan 8.270 nan 0.000 0.450 43 L N 6.180 127.410 121.223 0.012 0.000 2.307 43 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 43 L C -0.466 176.410 176.870 0.011 0.000 1.023 43 L CA -0.814 54.034 54.840 0.013 0.000 0.810 43 L CB 1.846 43.897 42.059 -0.013 0.000 1.231 43 L HN 0.600 nan 8.230 nan 0.000 0.423 44 I N 2.987 123.597 120.570 0.067 0.000 2.509 44 I HA 0.438 4.608 4.170 -0.000 0.000 0.293 44 I C -1.205 175.032 176.117 0.201 0.000 1.020 44 I CA -0.528 60.823 61.300 0.086 0.000 1.088 44 I CB 2.279 40.335 38.000 0.092 0.000 1.267 44 I HN 0.351 nan 8.210 nan 0.000 0.430 45 F N 5.282 125.198 119.950 -0.057 0.000 2.574 45 F HA 0.621 5.149 4.527 0.000 0.000 0.313 45 F C 0.480 176.275 175.800 -0.007 0.000 1.130 45 F CA -0.614 57.374 58.000 -0.020 0.000 0.936 45 F CB 1.839 40.780 39.000 -0.098 0.000 1.219 45 F HN 0.644 nan 8.300 nan 0.000 0.445 46 A N 3.755 126.137 122.820 -0.730 0.000 2.704 46 A HA 0.160 4.480 4.320 -0.000 0.000 0.299 46 A C 1.595 179.046 177.584 -0.221 0.000 1.507 46 A CA 1.701 53.396 52.037 -0.570 0.000 0.776 46 A CB -2.143 16.412 19.000 -0.742 0.000 1.027 46 A HN 2.737 nan 8.150 nan 0.000 0.475 47 G N -2.111 106.606 108.800 -0.139 0.000 2.176 47 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.253 47 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.253 47 G C -0.072 174.808 174.900 -0.033 0.000 0.979 47 G CA 0.828 45.883 45.100 -0.075 0.000 0.641 47 G HN 1.361 nan 8.290 nan 0.000 0.530 48 K N 0.599 120.985 120.400 -0.024 0.000 2.426 48 K HA 0.441 4.761 4.320 -0.000 0.000 0.254 48 K C -0.070 176.509 176.600 -0.034 0.000 0.936 48 K CA -0.733 55.556 56.287 0.002 0.000 0.801 48 K CB 1.790 34.329 32.500 0.065 0.000 1.139 48 K HN 0.297 nan 8.250 nan 0.000 0.424 49 Q N 2.873 122.666 119.800 -0.012 0.000 2.255 49 Q HA 0.103 4.443 4.340 -0.000 0.000 0.280 49 Q C -0.318 175.653 176.000 -0.048 0.000 1.068 49 Q CA 0.138 55.929 55.803 -0.020 0.000 0.911 49 Q CB 0.313 29.056 28.738 0.009 0.000 1.157 49 Q HN 0.324 nan 8.270 nan 0.000 0.380 50 L N 2.595 123.743 121.223 -0.126 0.000 2.349 50 L HA 0.241 4.581 4.340 -0.000 0.000 0.275 50 L C 0.345 177.244 176.870 0.049 0.000 1.115 50 L CA -0.221 54.490 54.840 -0.215 0.000 0.820 50 L CB 0.501 42.330 42.059 -0.383 0.000 1.135 50 L HN 0.531 nan 8.230 nan 0.000 0.445 51 E N 1.221 121.564 120.200 0.238 0.000 2.249 51 E HA 0.051 4.401 4.350 -0.000 0.000 0.280 51 E C -0.153 176.536 176.600 0.147 0.000 1.016 51 E CA -0.637 55.866 56.400 0.171 0.000 0.830 51 E CB 1.498 31.299 29.700 0.167 0.000 1.081 51 E HN 0.498 nan 8.360 nan 0.000 0.395 52 D N 2.388 122.838 120.400 0.085 0.000 2.133 52 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 52 D C 1.776 178.112 176.300 0.059 0.000 0.997 52 D CA 1.351 55.389 54.000 0.062 0.000 0.840 52 D CB -0.154 40.669 40.800 0.039 0.000 0.947 52 D HN 0.678 nan 8.370 nan 0.000 0.452 53 G N -0.427 108.404 108.800 0.052 0.000 2.650 53 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.214 53 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.214 53 G C 0.775 175.688 174.900 0.022 0.000 1.136 53 G CA -0.060 45.058 45.100 0.030 0.000 0.789 53 G HN 0.160 nan 8.290 nan 0.000 0.536 54 R N -0.197 120.328 120.500 0.041 0.000 2.607 54 R HA 0.536 4.876 4.340 -0.000 0.000 0.261 54 R C 0.193 176.510 176.300 0.028 0.000 1.051 54 R CA -0.255 55.839 56.100 -0.011 0.000 1.110 54 R CB 0.836 31.065 30.300 -0.118 0.000 1.158 54 R HN 0.169 nan 8.270 nan 0.000 0.543 55 T N -2.045 112.493 114.554 -0.026 0.000 2.943 55 T HA 0.279 4.629 4.350 -0.000 0.000 0.284 55 T C 1.499 176.236 174.700 0.062 0.000 1.015 55 T CA -0.919 61.188 62.100 0.012 0.000 1.042 55 T CB 0.806 69.662 68.868 -0.021 0.000 1.055 55 T HN 0.422 nan 8.240 nan 0.000 0.500 56 L N 1.050 122.307 121.223 0.057 0.000 2.081 56 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 56 L C 3.086 179.971 176.870 0.024 0.000 1.080 56 L CA 1.665 56.531 54.840 0.044 0.000 0.754 56 L CB -0.866 41.167 42.059 -0.044 0.000 0.893 56 L HN 0.891 nan 8.230 nan 0.000 0.433 57 S N -0.215 115.480 115.700 -0.009 0.000 2.368 57 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 57 S C 1.611 176.194 174.600 -0.030 0.000 1.030 57 S CA 1.593 59.782 58.200 -0.019 0.000 0.999 57 S CB -0.222 62.962 63.200 -0.027 0.000 0.844 57 S HN 0.413 nan 8.310 nan 0.000 0.459 58 D N -0.312 120.038 120.400 -0.084 0.000 2.221 58 D HA -0.077 4.563 4.640 -0.000 0.000 0.204 58 D C 0.895 177.065 176.300 -0.217 0.000 0.982 58 D CA 1.085 54.971 54.000 -0.191 0.000 0.857 58 D CB -0.209 40.394 40.800 -0.329 0.000 0.934 58 D HN 0.555 nan 8.370 nan 0.000 0.475 59 Y N 0.248 120.560 120.300 0.020 0.000 2.457 59 Y HA 0.131 4.681 4.550 -0.000 0.000 0.263 59 Y C 0.446 176.412 175.900 0.110 0.000 1.164 59 Y CA -0.323 57.820 58.100 0.073 0.000 1.274 59 Y CB 0.021 38.522 38.460 0.068 0.000 1.097 59 Y HN -0.148 nan 8.280 nan 0.000 0.523 60 N N 0.611 119.407 118.700 0.159 0.000 2.758 60 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 60 N C -0.783 174.780 175.510 0.089 0.000 1.076 60 N CA 0.667 53.794 53.050 0.129 0.000 0.696 60 N CB -1.614 36.973 38.487 0.168 0.000 0.979 60 N HN 0.324 nan 8.380 nan 0.000 0.550 61 I N 1.300 121.830 120.570 -0.067 0.000 2.342 61 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 61 I C 0.833 176.857 176.117 -0.154 0.000 1.010 61 I CA -0.078 61.041 61.300 -0.301 0.000 1.308 61 I CB 0.931 38.645 38.000 -0.477 0.000 1.400 61 I HN 0.008 nan 8.210 nan 0.000 0.488 62 Q N 5.304 125.035 119.800 -0.116 0.000 2.572 62 Q HA 0.413 4.753 4.340 -0.000 0.000 0.284 62 Q C -0.781 175.168 176.000 -0.085 0.000 1.091 62 Q CA -1.325 54.438 55.803 -0.066 0.000 0.840 62 Q CB 1.630 30.363 28.738 -0.008 0.000 1.433 62 Q HN 0.475 nan 8.270 nan 0.000 0.471 63 K N 1.005 121.363 120.400 -0.071 0.000 2.559 63 K HA -0.128 4.192 4.320 -0.000 0.000 0.279 63 K C -0.402 176.160 176.600 -0.064 0.000 0.967 63 K CA 0.302 56.535 56.287 -0.090 0.000 1.000 63 K CB 0.293 32.758 32.500 -0.059 0.000 0.890 63 K HN 0.586 nan 8.250 nan 0.000 0.501 64 E N -1.408 118.719 120.200 -0.122 0.000 3.680 64 E HA -0.206 4.144 4.350 -0.000 0.000 0.309 64 E C -0.626 176.048 176.600 0.123 0.000 0.793 64 E CA 1.339 57.750 56.400 0.019 0.000 1.083 64 E CB -2.041 27.747 29.700 0.147 0.000 1.548 64 E HN 0.682 nan 8.360 nan 0.000 0.456 65 S N 0.631 116.338 115.700 0.012 0.000 2.568 65 S HA 0.247 4.717 4.470 -0.000 0.000 0.282 65 S C 0.380 175.059 174.600 0.131 0.000 1.338 65 S CA 0.340 58.590 58.200 0.083 0.000 1.045 65 S CB 0.986 64.122 63.200 -0.107 0.000 0.873 65 S HN 0.181 nan 8.310 nan 0.000 0.516 66 T N 3.872 118.569 114.554 0.238 0.000 2.791 66 T HA 0.476 4.826 4.350 -0.000 0.000 0.288 66 T C -0.539 174.219 174.700 0.097 0.000 0.999 66 T CA -0.512 61.677 62.100 0.148 0.000 0.952 66 T CB 0.440 69.363 68.868 0.091 0.000 0.938 66 T HN 0.171 nan 8.240 nan 0.000 0.444 67 L N 3.096 124.302 121.223 -0.029 0.000 2.387 67 L HA 0.542 4.882 4.340 -0.000 0.000 0.266 67 L C 0.035 176.733 176.870 -0.286 0.000 1.059 67 L CA -0.531 54.299 54.840 -0.017 0.000 0.801 67 L CB 0.596 42.639 42.059 -0.026 0.000 1.223 67 L HN 0.641 nan 8.230 nan 0.000 0.456 68 H N 0.598 119.726 119.070 0.097 0.000 2.495 68 H HA 0.611 5.167 4.556 -0.000 0.000 0.348 68 H C -1.087 174.262 175.328 0.034 0.000 1.113 68 H CA -0.626 55.456 56.048 0.056 0.000 1.195 68 H CB 1.750 31.536 29.762 0.040 0.000 1.521 68 H HN 0.308 nan 8.280 nan 0.000 0.509 69 L N 4.169 125.467 121.223 0.125 0.000 2.294 69 L HA 0.419 4.759 4.340 -0.000 0.000 0.283 69 L C -1.298 175.612 176.870 0.067 0.000 1.015 69 L CA -0.578 54.305 54.840 0.072 0.000 0.831 69 L CB 0.757 42.842 42.059 0.043 0.000 1.217 69 L HN 0.450 nan 8.230 nan 0.000 0.420 70 V N 6.400 126.346 119.914 0.053 0.000 2.465 70 V HA 0.382 4.502 4.120 -0.000 0.000 0.279 70 V C 0.271 176.381 176.094 0.025 0.000 1.045 70 V CA -0.500 61.821 62.300 0.035 0.000 0.938 70 V CB 1.381 33.220 31.823 0.027 0.000 0.986 70 V HN 0.602 nan 8.190 nan 0.000 0.467 71 L N 6.000 127.235 121.223 0.021 0.000 2.307 71 L HA 0.603 4.943 4.340 -0.000 0.000 0.282 71 L C 0.253 177.131 176.870 0.013 0.000 1.051 71 L CA -0.499 54.350 54.840 0.016 0.000 0.804 71 L CB 1.087 43.155 42.059 0.015 0.000 1.197 71 L HN 0.530 nan 8.230 nan 0.000 0.431 72 R N 4.046 124.553 120.500 0.011 0.000 2.310 72 R HA 0.652 4.992 4.340 -0.000 0.000 0.316 72 R C -1.480 174.825 176.300 0.008 0.000 1.004 72 R CA -0.637 55.469 56.100 0.009 0.000 0.900 72 R CB 1.404 31.710 30.300 0.010 0.000 1.152 72 R HN 0.322 nan 8.270 nan 0.000 0.513 73 L N 1.879 123.106 121.223 0.007 0.000 2.676 73 L HA 0.418 4.758 4.340 -0.000 0.000 0.262 73 L C -1.400 175.473 176.870 0.005 0.000 0.932 73 L CA -0.278 54.566 54.840 0.006 0.000 0.932 73 L CB 1.643 43.706 42.059 0.006 0.000 1.355 73 L HN 0.512 nan 8.230 nan 0.000 0.421 74 R N 2.474 122.976 120.500 0.005 0.000 2.888 74 R HA 0.977 5.317 4.340 -0.000 0.000 0.266 74 R C -0.652 175.650 176.300 0.004 0.000 1.020 74 R CA -0.750 55.352 56.100 0.004 0.000 0.963 74 R CB 2.328 32.631 30.300 0.004 0.000 1.197 74 R HN 0.839 nan 8.270 nan 0.000 0.481 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925