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 2zxy_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADGKAIFQQK GCGSCHQANV DTVGPSLKKI AQAYAGKEDQ LIKFLKGEAP DATA SEQUENCE AIVDPAKEAI MKPQLTMLKG LSDAELKALA DFILSH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 2 D N 0.202 120.597 120.400 -0.009 0.000 4.353 2 D HA -0.127 4.514 4.640 0.000 0.000 0.242 2 D C 1.258 177.526 176.300 -0.053 0.000 1.063 2 D CA 1.846 55.830 54.000 -0.027 0.000 1.224 2 D CB -0.857 39.922 40.800 -0.036 0.000 0.831 2 D HN 1.111 nan 8.370 nan 0.000 0.405 3 G N 3.777 112.558 108.800 -0.031 0.000 2.442 3 G HA2 -0.304 3.656 3.960 0.000 0.000 0.219 3 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 3 G C 1.364 176.069 174.900 -0.325 0.000 1.141 3 G CA 1.296 46.376 45.100 -0.033 0.000 0.763 3 G HN 0.575 nan 8.290 nan 0.000 0.554 4 K N 0.515 120.555 120.400 -0.600 0.000 2.057 4 K HA 0.032 4.352 4.320 0.000 0.000 0.207 4 K C 2.785 179.121 176.600 -0.439 0.000 1.049 4 K CA 1.270 56.909 56.287 -1.081 0.000 0.931 4 K CB -0.302 31.792 32.500 -0.677 0.000 0.714 4 K HN 0.208 nan 8.250 nan 0.000 0.440 5 A N 1.150 123.838 122.820 -0.219 0.000 1.930 5 A HA -0.102 4.218 4.320 0.000 0.000 0.217 5 A C 2.053 179.600 177.584 -0.061 0.000 1.175 5 A CA 1.301 53.277 52.037 -0.102 0.000 0.627 5 A CB -0.495 18.466 19.000 -0.065 0.000 0.815 5 A HN 0.338 nan 8.150 nan 0.000 0.443 6 I N -1.964 118.574 120.570 -0.054 0.000 2.179 6 I HA -0.234 3.936 4.170 0.000 0.000 0.242 6 I C 2.333 178.466 176.117 0.027 0.000 1.088 6 I CA 1.620 62.915 61.300 -0.009 0.000 1.357 6 I CB -0.388 37.619 38.000 0.011 0.000 1.051 6 I HN 0.430 nan 8.210 nan 0.000 0.409 7 F N 1.658 121.524 119.950 -0.139 0.000 2.161 7 F HA -0.345 4.182 4.527 0.000 0.000 0.300 7 F C 2.645 178.413 175.800 -0.053 0.000 1.089 7 F CA 2.190 60.144 58.000 -0.078 0.000 1.282 7 F CB -0.165 38.766 39.000 -0.114 0.000 1.010 7 F HN 0.060 nan 8.300 nan 0.000 0.485 8 Q N 0.457 120.311 119.800 0.090 0.000 1.990 8 Q HA -0.244 4.096 4.340 0.000 0.000 0.200 8 Q C 2.379 178.357 176.000 -0.037 0.000 0.980 8 Q CA 2.161 57.982 55.803 0.029 0.000 0.832 8 Q CB -0.819 27.937 28.738 0.030 0.000 0.897 8 Q HN 0.576 nan 8.270 nan 0.000 0.427 9 Q N -0.527 119.253 119.800 -0.032 0.000 2.112 9 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 9 Q C 1.121 177.090 176.000 -0.053 0.000 0.987 9 Q CA 1.595 57.377 55.803 -0.035 0.000 0.858 9 Q CB 0.046 28.768 28.738 -0.027 0.000 0.905 9 Q HN 0.216 nan 8.270 nan 0.000 0.420 10 K N -1.112 119.243 120.400 -0.076 0.000 2.444 10 K HA 0.074 4.395 4.320 0.000 0.000 0.193 10 K C 1.015 177.542 176.600 -0.120 0.000 1.024 10 K CA 0.813 57.049 56.287 -0.085 0.000 1.077 10 K CB 0.464 32.919 32.500 -0.076 0.000 0.833 10 K HN 0.439 nan 8.250 nan 0.000 0.517 11 G N 0.980 109.688 108.800 -0.152 0.000 2.136 11 G HA2 -0.302 3.658 3.960 0.000 0.000 0.242 11 G HA3 -0.302 3.658 3.960 0.000 0.000 0.242 11 G C 1.109 175.874 174.900 -0.225 0.000 0.989 11 G CA 0.323 45.335 45.100 -0.146 0.000 0.682 11 G HN 0.307 nan 8.290 nan 0.000 0.522 12 C N 0.207 119.238 119.300 -0.448 0.000 2.422 12 C HA 0.221 4.681 4.460 0.000 0.000 0.279 12 C C 3.103 177.846 174.990 -0.411 0.000 1.305 12 C CA 1.501 60.187 59.018 -0.554 0.000 1.757 12 C CB -1.141 25.909 27.740 -1.149 0.000 1.962 12 C HN 0.874 nan 8.230 nan 0.000 0.499 13 G N 1.253 109.797 108.800 -0.426 0.000 2.498 13 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 13 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 13 G C 1.685 176.616 174.900 0.052 0.000 1.119 13 G CA 1.231 46.367 45.100 0.061 0.000 0.766 13 G HN 0.673 nan 8.290 nan 0.000 0.552 14 S N -0.528 115.152 115.700 -0.033 0.000 2.400 14 S HA -0.153 4.317 4.470 0.000 0.000 0.232 14 S C 1.880 176.449 174.600 -0.051 0.000 1.025 14 S CA 1.364 59.546 58.200 -0.030 0.000 0.993 14 S CB -0.550 62.622 63.200 -0.047 0.000 0.808 14 S HN 0.320 nan 8.310 nan 0.000 0.478 15 C N 0.591 119.829 119.300 -0.104 0.000 3.336 15 C HA 0.419 4.879 4.460 0.000 0.000 0.291 15 C C 0.197 174.971 174.990 -0.360 0.000 1.363 15 C CA -0.648 58.225 59.018 -0.242 0.000 1.737 15 C CB -0.815 26.716 27.740 -0.348 0.000 2.274 15 C HN 0.573 nan 8.230 nan 0.000 0.663 16 H N 1.486 120.601 119.070 0.074 0.000 2.854 16 H HA 0.316 4.872 4.556 0.000 0.000 0.275 16 H C -0.507 174.916 175.328 0.158 0.000 1.198 16 H CA 0.105 56.231 56.048 0.130 0.000 1.489 16 H CB 0.410 30.311 29.762 0.233 0.000 1.519 16 H HN 0.504 nan 8.280 nan 0.000 0.503 17 Q N 0.488 120.388 119.800 0.167 0.000 2.312 17 Q HA 0.420 4.760 4.340 0.000 0.000 0.236 17 Q C 1.135 177.164 176.000 0.048 0.000 0.965 17 Q CA -0.217 55.653 55.803 0.113 0.000 0.894 17 Q CB 1.677 30.458 28.738 0.071 0.000 1.225 17 Q HN 0.683 nan 8.270 nan 0.000 0.478 18 A N 2.355 125.181 122.820 0.010 0.000 1.883 18 A HA -0.214 4.106 4.320 0.000 0.000 0.217 18 A C 0.888 178.462 177.584 -0.017 0.000 1.186 18 A CA 2.101 54.103 52.037 -0.060 0.000 0.624 18 A CB -0.256 18.772 19.000 0.046 0.000 0.822 18 A HN 0.906 nan 8.150 nan 0.000 0.444 19 N N -2.252 116.458 118.700 0.017 0.000 2.160 19 N HA 0.319 5.060 4.740 0.000 0.000 0.226 19 N C -1.295 174.226 175.510 0.019 0.000 1.256 19 N CA -0.130 52.931 53.050 0.019 0.000 0.890 19 N CB 1.898 40.400 38.487 0.024 0.000 1.116 19 N HN 0.158 nan 8.380 nan 0.000 0.517 20 V N 0.942 120.870 119.914 0.024 0.000 2.686 20 V HA 0.257 4.377 4.120 0.000 0.000 0.306 20 V C -0.988 175.122 176.094 0.026 0.000 1.065 20 V CA -1.075 61.238 62.300 0.022 0.000 0.894 20 V CB 2.054 33.889 31.823 0.021 0.000 1.004 20 V HN 0.035 nan 8.190 nan 0.000 0.424 21 D N 3.266 123.678 120.400 0.021 0.000 2.390 21 D HA 0.439 5.079 4.640 0.000 0.000 0.249 21 D C 0.755 177.059 176.300 0.006 0.000 1.144 21 D CA 0.344 54.356 54.000 0.019 0.000 0.880 21 D CB 1.892 42.701 40.800 0.015 0.000 1.182 21 D HN 0.867 nan 8.370 nan 0.000 0.451 22 T N -2.154 112.395 114.554 -0.008 0.000 1.603 22 T HA 0.131 4.481 4.350 0.000 0.000 0.175 22 T C 1.522 176.197 174.700 -0.042 0.000 0.690 22 T CA -0.270 61.817 62.100 -0.022 0.000 1.052 22 T CB -0.434 68.420 68.868 -0.023 0.000 3.292 22 T HN 0.028 nan 8.240 nan 0.000 0.411 23 V N 1.865 121.737 119.914 -0.069 0.000 2.295 23 V HA 0.212 4.332 4.120 0.000 0.000 0.246 23 V C 1.731 177.760 176.094 -0.109 0.000 1.049 23 V CA 1.958 64.208 62.300 -0.083 0.000 1.024 23 V CB -1.262 30.503 31.823 -0.097 0.000 0.648 23 V HN 0.981 nan 8.190 nan 0.000 0.447 24 G N -0.509 108.167 108.800 -0.207 0.000 2.597 24 G HA2 0.589 4.549 3.960 0.000 0.000 0.317 24 G HA3 0.589 4.549 3.960 0.000 0.000 0.317 24 G C -2.938 171.950 174.900 -0.020 0.000 1.230 24 G CA -1.360 43.625 45.100 -0.193 0.000 0.996 24 G HN 0.142 nan 8.290 nan 0.000 0.490 25 P HA 0.130 nan 4.420 nan 0.000 0.269 25 P C 0.588 178.006 177.300 0.197 0.000 1.215 25 P CA -0.135 63.042 63.100 0.129 0.000 0.780 25 P CB 0.978 32.742 31.700 0.107 0.000 0.898 26 S N 1.752 117.511 115.700 0.098 0.000 2.576 26 S HA 0.046 4.516 4.470 0.000 0.000 0.272 26 S C 1.619 176.232 174.600 0.023 0.000 1.352 26 S CA -0.391 57.850 58.200 0.069 0.000 1.021 26 S CB -0.253 62.962 63.200 0.026 0.000 0.887 26 S HN 0.357 nan 8.310 nan 0.000 0.542 27 L N 1.129 122.306 121.223 -0.077 0.000 2.083 27 L HA -0.117 4.223 4.340 0.000 0.000 0.209 27 L C 2.813 179.606 176.870 -0.128 0.000 1.083 27 L CA 1.802 56.498 54.840 -0.241 0.000 0.752 27 L CB -0.656 40.970 42.059 -0.722 0.000 0.899 27 L HN 0.867 nan 8.230 nan 0.000 0.433 28 K N 1.006 121.373 120.400 -0.056 0.000 2.032 28 K HA -0.266 4.054 4.320 0.000 0.000 0.209 28 K C 2.255 178.854 176.600 -0.002 0.000 1.048 28 K CA 1.761 58.048 56.287 -0.000 0.000 0.927 28 K CB -0.010 32.495 32.500 0.010 0.000 0.712 28 K HN 0.126 nan 8.250 nan 0.000 0.441 29 K N 0.647 121.046 120.400 -0.001 0.000 2.057 29 K HA -0.108 4.213 4.320 0.000 0.000 0.206 29 K C 2.057 178.663 176.600 0.011 0.000 1.050 29 K CA 1.441 57.730 56.287 0.004 0.000 0.935 29 K CB -0.087 32.419 32.500 0.010 0.000 0.715 29 K HN 0.161 nan 8.250 nan 0.000 0.439 30 I N 1.080 121.657 120.570 0.013 0.000 2.226 30 I HA -0.244 3.926 4.170 0.000 0.000 0.245 30 I C 2.501 178.680 176.117 0.103 0.000 1.100 30 I CA 1.178 62.511 61.300 0.055 0.000 1.374 30 I CB -0.376 37.609 38.000 -0.025 0.000 1.057 30 I HN 0.251 nan 8.210 nan 0.000 0.413 31 A N 0.102 122.940 122.820 0.031 0.000 1.933 31 A HA -0.225 4.096 4.320 0.000 0.000 0.218 31 A C 2.310 179.923 177.584 0.049 0.000 1.175 31 A CA 1.396 53.455 52.037 0.037 0.000 0.628 31 A CB -0.456 18.548 19.000 0.007 0.000 0.814 31 A HN 0.402 nan 8.150 nan 0.000 0.444 32 Q N -0.650 119.165 119.800 0.025 0.000 2.079 32 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 32 Q C 2.484 178.479 176.000 -0.008 0.000 0.974 32 Q CA 1.562 57.369 55.803 0.006 0.000 0.840 32 Q CB -0.626 28.108 28.738 -0.007 0.000 0.898 32 Q HN 0.659 nan 8.270 nan 0.000 0.430 33 A N -0.175 122.633 122.820 -0.020 0.000 1.933 33 A HA -0.166 4.154 4.320 0.000 0.000 0.218 33 A C 1.230 178.694 177.584 -0.200 0.000 1.175 33 A CA 1.208 53.168 52.037 -0.129 0.000 0.628 33 A CB -0.580 18.309 19.000 -0.185 0.000 0.814 33 A HN 0.369 nan 8.150 nan 0.000 0.444 34 Y N -0.350 119.922 120.300 -0.046 0.000 2.571 34 Y HA 0.498 5.048 4.550 -0.000 0.000 0.275 34 Y C 1.252 177.138 175.900 -0.023 0.000 1.179 34 Y CA -0.387 57.693 58.100 -0.034 0.000 1.242 34 Y CB -0.219 38.218 38.460 -0.039 0.000 1.126 34 Y HN 0.302 nan 8.280 nan 0.000 0.524 35 A N 0.379 123.244 122.820 0.076 0.000 2.522 35 A HA 0.390 4.710 4.320 0.000 0.000 0.256 35 A C 1.592 179.198 177.584 0.036 0.000 1.086 35 A CA 0.870 52.933 52.037 0.044 0.000 0.763 35 A CB -0.846 18.162 19.000 0.014 0.000 1.024 35 A HN 0.934 nan 8.150 nan 0.000 0.502 36 G N 2.161 110.986 108.800 0.041 0.000 2.148 36 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 36 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 36 G C 0.356 175.288 174.900 0.052 0.000 0.981 36 G CA 0.837 45.958 45.100 0.035 0.000 0.670 36 G HN 0.838 nan 8.290 nan 0.000 0.528 37 K N -0.220 120.236 120.400 0.092 0.000 3.084 37 K HA 0.292 4.612 4.320 0.000 0.000 0.210 37 K C 1.154 177.861 176.600 0.178 0.000 1.137 37 K CA 0.191 56.559 56.287 0.135 0.000 1.010 37 K CB 0.803 33.394 32.500 0.151 0.000 0.806 37 K HN 0.356 nan 8.250 nan 0.000 0.460 38 E N 1.494 121.756 120.200 0.104 0.000 2.085 38 E HA -0.235 4.115 4.350 0.000 0.000 0.194 38 E C 0.928 177.567 176.600 0.066 0.000 0.994 38 E CA 1.840 58.281 56.400 0.069 0.000 0.801 38 E CB 0.257 29.981 29.700 0.042 0.000 0.743 38 E HN 0.200 nan 8.360 nan 0.000 0.453 39 D N 0.064 120.507 120.400 0.072 0.000 2.123 39 D HA -0.199 4.441 4.640 0.000 0.000 0.196 39 D C 1.833 178.189 176.300 0.094 0.000 0.992 39 D CA 1.097 55.137 54.000 0.066 0.000 0.833 39 D CB -0.296 40.538 40.800 0.057 0.000 0.954 39 D HN 0.333 nan 8.370 nan 0.000 0.455 40 Q N -0.322 119.566 119.800 0.147 0.000 2.119 40 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 40 Q C 2.094 178.252 176.000 0.264 0.000 0.972 40 Q CA 0.576 56.511 55.803 0.221 0.000 0.847 40 Q CB -0.058 28.837 28.738 0.262 0.000 0.903 40 Q HN 0.156 nan 8.270 nan 0.000 0.433 41 L N 0.606 121.905 121.223 0.125 0.000 2.046 41 L HA -0.138 4.202 4.340 0.000 0.000 0.208 41 L C 1.902 178.747 176.870 -0.042 0.000 1.077 41 L CA 1.574 56.251 54.840 -0.272 0.000 0.747 41 L CB -0.405 41.346 42.059 -0.514 0.000 0.896 41 L HN 0.290 nan 8.230 nan 0.000 0.432 42 I N -0.639 119.936 120.570 0.007 0.000 2.226 42 I HA -0.330 3.841 4.170 0.000 0.000 0.245 42 I C 2.438 178.575 176.117 0.034 0.000 1.100 42 I CA 1.365 62.678 61.300 0.022 0.000 1.374 42 I CB -0.386 37.627 38.000 0.022 0.000 1.057 42 I HN 0.238 nan 8.210 nan 0.000 0.413 43 K N 0.227 120.664 120.400 0.062 0.000 2.063 43 K HA -0.231 4.089 4.320 0.000 0.000 0.208 43 K C 2.148 178.769 176.600 0.036 0.000 1.048 43 K CA 1.774 58.094 56.287 0.054 0.000 0.928 43 K CB -0.385 32.165 32.500 0.083 0.000 0.713 43 K HN 0.173 nan 8.250 nan 0.000 0.442 44 F N 1.901 121.866 119.950 0.025 0.000 2.095 44 F HA -0.188 4.340 4.527 0.002 0.000 0.298 44 F C 1.714 177.513 175.800 -0.002 0.000 1.104 44 F CA 1.394 59.412 58.000 0.029 0.000 1.232 44 F CB -0.218 38.808 39.000 0.043 0.000 0.987 44 F HN -0.095 nan 8.300 nan 0.000 0.475 45 L N 0.009 121.184 121.223 -0.080 0.000 2.265 45 L HA -0.182 4.158 4.340 0.000 0.000 0.215 45 L C 2.000 178.774 176.870 -0.159 0.000 1.117 45 L CA 1.250 56.028 54.840 -0.103 0.000 0.782 45 L CB -0.577 41.496 42.059 0.023 0.000 0.914 45 L HN 0.109 nan 8.230 nan 0.000 0.441 46 K N -0.224 120.092 120.400 -0.141 0.000 2.444 46 K HA 0.148 4.469 4.320 0.000 0.000 0.193 46 K C 1.193 177.705 176.600 -0.147 0.000 1.024 46 K CA 0.562 56.783 56.287 -0.110 0.000 1.077 46 K CB 0.401 32.867 32.500 -0.058 0.000 0.833 46 K HN 0.340 nan 8.250 nan 0.000 0.517 47 G N 2.015 110.662 108.800 -0.256 0.000 2.136 47 G HA2 -0.225 3.735 3.960 0.000 0.000 0.242 47 G HA3 -0.225 3.735 3.960 0.000 0.000 0.242 47 G C 0.061 174.876 174.900 -0.142 0.000 0.989 47 G CA 0.048 45.006 45.100 -0.237 0.000 0.682 47 G HN 0.383 nan 8.290 nan 0.000 0.522 48 E N -0.414 119.722 120.200 -0.107 0.000 2.685 48 E HA 0.562 4.912 4.350 0.000 0.000 0.208 48 E C 0.462 177.074 176.600 0.020 0.000 0.996 48 E CA 0.570 56.951 56.400 -0.031 0.000 1.054 48 E CB 0.994 30.683 29.700 -0.018 0.000 1.075 48 E HN 1.164 nan 8.360 nan 0.000 0.460 49 A N 2.086 124.933 122.820 0.045 0.000 2.604 49 A HA 0.596 4.916 4.320 0.000 0.000 0.295 49 A C -2.858 174.869 177.584 0.239 0.000 1.067 49 A CA -1.282 50.846 52.037 0.151 0.000 0.683 49 A CB 1.590 20.728 19.000 0.230 0.000 1.281 49 A HN -0.124 nan 8.150 nan 0.000 0.407 50 P HA 0.464 nan 4.420 nan 0.000 0.276 50 P C -0.001 177.493 177.300 0.322 0.000 1.244 50 P CA 0.031 63.264 63.100 0.223 0.000 0.801 50 P CB 1.022 32.795 31.700 0.122 0.000 1.006 51 A N 2.363 125.361 122.820 0.297 0.000 2.520 51 A HA 0.192 4.512 4.320 0.000 0.000 0.245 51 A C 1.246 178.849 177.584 0.032 0.000 1.072 51 A CA -0.116 52.011 52.037 0.151 0.000 0.761 51 A CB -0.938 18.150 19.000 0.146 0.000 1.004 51 A HN 0.666 nan 8.150 nan 0.000 0.499 52 I N 0.563 121.091 120.570 -0.068 0.000 4.227 52 I HA 0.165 4.335 4.170 0.000 0.000 0.334 52 I C 0.556 176.599 176.117 -0.123 0.000 1.341 52 I CA 0.110 61.338 61.300 -0.119 0.000 1.123 52 I CB 0.233 38.091 38.000 -0.238 0.000 1.097 52 I HN 0.272 nan 8.210 nan 0.000 0.399 53 V N 0.673 120.526 119.914 -0.102 0.000 2.521 53 V HA 0.110 4.230 4.120 0.000 0.000 0.239 53 V C 0.424 176.500 176.094 -0.029 0.000 1.053 53 V CA 1.312 63.572 62.300 -0.067 0.000 1.073 53 V CB -0.208 31.588 31.823 -0.044 0.000 0.746 53 V HN 0.387 nan 8.190 nan 0.000 0.476 54 D N -0.638 119.755 120.400 -0.011 0.000 2.552 54 D HA 0.283 4.923 4.640 0.000 0.000 0.285 54 D C -2.159 174.154 176.300 0.023 0.000 1.206 54 D CA -1.810 52.196 54.000 0.009 0.000 0.826 54 D CB 1.469 42.282 40.800 0.021 0.000 1.179 54 D HN 0.087 nan 8.370 nan 0.000 0.508 55 P HA -0.071 nan 4.420 nan 0.000 0.219 55 P C 1.260 178.580 177.300 0.035 0.000 1.146 55 P CA 0.898 64.019 63.100 0.034 0.000 0.808 55 P CB 0.276 31.991 31.700 0.024 0.000 0.779 56 A N -0.104 122.731 122.820 0.025 0.000 2.024 56 A HA -0.188 4.133 4.320 0.000 0.000 0.220 56 A C 1.810 179.411 177.584 0.028 0.000 1.164 56 A CA 1.618 53.669 52.037 0.022 0.000 0.643 56 A CB -0.797 18.212 19.000 0.015 0.000 0.806 56 A HN 0.212 nan 8.150 nan 0.000 0.451 57 K N -1.159 119.262 120.400 0.036 0.000 2.478 57 K HA 0.149 4.470 4.320 0.000 0.000 0.205 57 K C 1.068 177.706 176.600 0.064 0.000 1.033 57 K CA 0.162 56.474 56.287 0.041 0.000 1.091 57 K CB 0.496 33.016 32.500 0.032 0.000 0.844 57 K HN 0.598 nan 8.250 nan 0.000 0.507 58 E N 1.457 121.703 120.200 0.076 0.000 2.114 58 E HA -0.244 4.106 4.350 0.000 0.000 0.199 58 E C 1.689 178.352 176.600 0.104 0.000 1.008 58 E CA 1.618 58.087 56.400 0.115 0.000 0.810 58 E CB 0.068 29.835 29.700 0.112 0.000 0.739 58 E HN 0.387 nan 8.360 nan 0.000 0.456 59 A N 0.243 123.104 122.820 0.068 0.000 2.066 59 A HA -0.044 4.276 4.320 0.000 0.000 0.218 59 A C 2.025 179.637 177.584 0.046 0.000 1.157 59 A CA 0.661 52.728 52.037 0.051 0.000 0.670 59 A CB -0.332 18.689 19.000 0.035 0.000 0.804 59 A HN 0.318 nan 8.150 nan 0.000 0.453 60 I N -1.447 119.153 120.570 0.050 0.000 2.286 60 I HA -0.198 3.973 4.170 0.000 0.000 0.245 60 I C 2.542 178.693 176.117 0.057 0.000 1.104 60 I CA 1.581 62.905 61.300 0.040 0.000 1.397 60 I CB -0.175 37.842 38.000 0.029 0.000 1.072 60 I HN 0.402 nan 8.210 nan 0.000 0.417 61 M N 1.179 120.837 119.600 0.097 0.000 2.288 61 M HA -0.131 4.349 4.480 0.000 0.000 0.266 61 M C 2.098 178.471 176.300 0.121 0.000 1.072 61 M CA 1.708 57.095 55.300 0.144 0.000 1.132 61 M CB -0.482 32.264 32.600 0.244 0.000 1.386 61 M HN -0.044 nan 8.290 nan 0.000 0.432 62 K N 0.288 120.744 120.400 0.093 0.000 2.044 62 K HA -0.146 4.174 4.320 0.000 0.000 0.210 62 K C -1.006 175.594 176.600 0.001 0.000 1.049 62 K CA 1.930 58.235 56.287 0.030 0.000 0.927 62 K CB -1.294 31.217 32.500 0.018 0.000 0.713 62 K HN 0.291 nan 8.250 nan 0.000 0.443 63 P HA -0.145 nan 4.420 nan 0.000 0.220 63 P C 0.712 178.011 177.300 -0.003 0.000 1.148 63 P CA 1.099 64.198 63.100 -0.002 0.000 0.803 63 P CB -0.013 31.688 31.700 0.002 0.000 0.782 64 Q N -0.248 119.560 119.800 0.014 0.000 2.291 64 Q HA -0.057 4.283 4.340 0.000 0.000 0.206 64 Q C 2.265 178.265 176.000 -0.001 0.000 0.976 64 Q CA 0.923 56.735 55.803 0.014 0.000 0.875 64 Q CB -0.807 27.959 28.738 0.046 0.000 0.927 64 Q HN 0.411 nan 8.270 nan 0.000 0.450 65 L N 0.083 121.294 121.223 -0.020 0.000 2.275 65 L HA -0.117 4.223 4.340 0.000 0.000 0.215 65 L C 2.030 178.872 176.870 -0.047 0.000 1.119 65 L CA 0.951 55.758 54.840 -0.055 0.000 0.790 65 L CB -0.593 41.387 42.059 -0.131 0.000 0.919 65 L HN 0.120 nan 8.230 nan 0.000 0.443 66 T N -0.278 114.255 114.554 -0.036 0.000 2.977 66 T HA -0.113 4.237 4.350 0.000 0.000 0.271 66 T C 1.912 176.597 174.700 -0.025 0.000 1.105 66 T CA 0.830 62.912 62.100 -0.030 0.000 1.116 66 T CB -0.087 68.767 68.868 -0.024 0.000 0.878 66 T HN 0.196 nan 8.240 nan 0.000 0.509 67 M N 0.528 120.114 119.600 -0.023 0.000 2.460 67 M HA 0.109 4.589 4.480 0.000 0.000 0.263 67 M C 1.482 177.770 176.300 -0.020 0.000 1.071 67 M CA 1.166 56.453 55.300 -0.022 0.000 1.096 67 M CB -0.748 31.837 32.600 -0.025 0.000 1.408 67 M HN 0.312 nan 8.290 nan 0.000 0.463 68 L N -1.468 119.742 121.223 -0.021 0.000 2.766 68 L HA 0.078 4.418 4.340 0.000 0.000 0.242 68 L C 1.779 178.638 176.870 -0.018 0.000 1.136 68 L CA -0.130 54.700 54.840 -0.017 0.000 0.933 68 L CB -0.094 41.956 42.059 -0.015 0.000 1.241 68 L HN 0.163 nan 8.230 nan 0.000 0.522 69 K N 0.901 121.288 120.400 -0.021 0.000 2.283 69 K HA -0.042 4.278 4.320 0.000 0.000 0.202 69 K C 1.895 178.486 176.600 -0.015 0.000 1.048 69 K CA 1.183 57.458 56.287 -0.020 0.000 0.948 69 K CB -0.068 32.419 32.500 -0.021 0.000 0.742 69 K HN 0.358 nan 8.250 nan 0.000 0.458 70 G N 0.630 109.422 108.800 -0.013 0.000 2.985 70 G HA2 0.059 4.020 3.960 0.000 0.000 0.209 70 G HA3 0.059 4.020 3.960 0.000 0.000 0.209 70 G C 0.350 175.246 174.900 -0.008 0.000 1.165 70 G CA -0.170 44.924 45.100 -0.010 0.000 0.776 70 G HN 0.017 nan 8.290 nan 0.000 0.541 71 L N 1.919 123.138 121.223 -0.007 0.000 2.334 71 L HA 0.348 4.688 4.340 0.000 0.000 0.277 71 L C 1.042 177.910 176.870 -0.002 0.000 1.075 71 L CA -0.736 54.102 54.840 -0.003 0.000 0.804 71 L CB 1.561 43.620 42.059 0.001 0.000 1.174 71 L HN 0.164 nan 8.230 nan 0.000 0.438 72 S N 0.141 115.842 115.700 0.000 0.000 2.608 72 S HA 0.052 4.523 4.470 0.000 0.000 0.261 72 S C 0.570 175.173 174.600 0.004 0.000 1.314 72 S CA -0.623 57.578 58.200 0.001 0.000 0.992 72 S CB 0.987 64.188 63.200 0.002 0.000 0.935 72 S HN 0.598 nan 8.310 nan 0.000 0.564 73 D N 1.117 121.519 120.400 0.004 0.000 2.178 73 D HA -0.001 4.639 4.640 0.000 0.000 0.201 73 D C 2.160 178.466 176.300 0.010 0.000 0.980 73 D CA 1.652 55.656 54.000 0.007 0.000 0.842 73 D CB -0.820 39.984 40.800 0.006 0.000 0.948 73 D HN 0.689 nan 8.370 nan 0.000 0.472 74 A N 0.827 123.653 122.820 0.010 0.000 1.930 74 A HA -0.186 4.134 4.320 0.000 0.000 0.217 74 A C 2.058 179.651 177.584 0.015 0.000 1.175 74 A CA 1.339 53.383 52.037 0.012 0.000 0.627 74 A CB -0.425 18.581 19.000 0.010 0.000 0.815 74 A HN 0.192 nan 8.150 nan 0.000 0.443 75 E N -0.219 119.989 120.200 0.013 0.000 2.106 75 E HA -0.093 4.257 4.350 0.000 0.000 0.192 75 E C 1.905 178.520 176.600 0.025 0.000 0.984 75 E CA 0.929 57.338 56.400 0.016 0.000 0.806 75 E CB -0.252 29.453 29.700 0.010 0.000 0.750 75 E HN 0.614 nan 8.360 nan 0.000 0.458 76 L N 1.111 122.346 121.223 0.021 0.000 2.083 76 L HA -0.205 4.135 4.340 0.000 0.000 0.209 76 L C 2.615 179.504 176.870 0.032 0.000 1.083 76 L CA 1.209 56.065 54.840 0.026 0.000 0.752 76 L CB -0.331 41.737 42.059 0.014 0.000 0.899 76 L HN 0.052 nan 8.230 nan 0.000 0.433 77 K N 0.370 120.786 120.400 0.027 0.000 2.057 77 K HA -0.194 4.126 4.320 0.000 0.000 0.207 77 K C 2.148 178.773 176.600 0.042 0.000 1.049 77 K CA 1.335 57.639 56.287 0.029 0.000 0.931 77 K CB -0.086 32.428 32.500 0.023 0.000 0.714 77 K HN 0.267 nan 8.250 nan 0.000 0.440 78 A N 1.351 124.198 122.820 0.044 0.000 1.902 78 A HA -0.158 4.162 4.320 0.000 0.000 0.217 78 A C 2.041 179.685 177.584 0.100 0.000 1.181 78 A CA 1.374 53.446 52.037 0.059 0.000 0.623 78 A CB -0.623 18.401 19.000 0.041 0.000 0.818 78 A HN 0.400 nan 8.150 nan 0.000 0.443 79 L N -0.192 121.089 121.223 0.098 0.000 2.046 79 L HA -0.070 4.270 4.340 0.000 0.000 0.208 79 L C 2.652 179.620 176.870 0.163 0.000 1.077 79 L CA 2.230 57.163 54.840 0.155 0.000 0.747 79 L CB -0.901 41.235 42.059 0.128 0.000 0.896 79 L HN 0.348 nan 8.230 nan 0.000 0.432 80 A N -0.604 122.266 122.820 0.084 0.000 1.865 80 A HA -0.243 4.078 4.320 0.000 0.000 0.217 80 A C 1.968 179.573 177.584 0.034 0.000 1.191 80 A CA 1.848 53.902 52.037 0.029 0.000 0.623 80 A CB -1.029 17.968 19.000 -0.004 0.000 0.826 80 A HN 0.538 nan 8.150 nan 0.000 0.444 81 D N -0.798 119.635 120.400 0.054 0.000 2.230 81 D HA -0.240 4.400 4.640 0.000 0.000 0.189 81 D C 1.593 177.929 176.300 0.060 0.000 1.006 81 D CA 1.922 55.953 54.000 0.052 0.000 0.853 81 D CB -0.793 40.047 40.800 0.066 0.000 0.959 81 D HN 0.452 nan 8.370 nan 0.000 0.449 82 F N 1.168 121.110 119.950 -0.013 0.000 2.091 82 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 82 F C 2.302 178.127 175.800 0.041 0.000 1.103 82 F CA 1.280 59.271 58.000 -0.015 0.000 1.228 82 F CB -0.483 38.502 39.000 -0.024 0.000 0.984 82 F HN -0.050 nan 8.300 nan 0.000 0.477 83 I N 0.062 120.560 120.570 -0.120 0.000 2.163 83 I HA -0.345 3.825 4.170 0.000 0.000 0.243 83 I C 2.391 178.453 176.117 -0.091 0.000 1.085 83 I CA 1.528 62.705 61.300 -0.204 0.000 1.347 83 I CB -0.656 37.275 38.000 -0.115 0.000 1.044 83 I HN 0.170 nan 8.210 nan 0.000 0.408 84 L N 0.532 121.714 121.223 -0.068 0.000 2.265 84 L HA -0.174 4.166 4.340 0.000 0.000 0.215 84 L C 2.616 179.439 176.870 -0.079 0.000 1.117 84 L CA 1.339 56.152 54.840 -0.044 0.000 0.782 84 L CB -0.594 41.453 42.059 -0.019 0.000 0.914 84 L HN 0.382 nan 8.230 nan 0.000 0.441 85 S N -2.225 113.378 115.700 -0.163 0.000 2.507 85 S HA -0.085 4.385 4.470 0.000 0.000 0.235 85 S C 0.719 175.095 174.600 -0.374 0.000 0.988 85 S CA 0.033 58.076 58.200 -0.262 0.000 0.944 85 S CB -0.474 62.530 63.200 -0.326 0.000 0.762 85 S HN 0.425 nan 8.310 nan 0.000 0.526 86 H N 0.000 118.919 119.070 -0.251 0.000 2.539 86 H HA 0.000 4.556 4.556 0.000 0.000 0.296 86 H CA 0.000 55.919 56.048 -0.215 0.000 1.023 86 H CB 0.000 29.597 29.762 -0.274 0.000 1.292 86 H HN 0.000 nan 8.280 nan 0.000 0.496