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 1i55_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDVAKGKKTF VQKCAQCHTV ENGGKHKVGP NLWGLFGRKT GQAEGYSYTD DATA SEQUENCE ANKSKGIVWN NDTLMEYLEN PKKYIPGTKM IFAGIKKKGE RQDLVAYLKS DATA SEQUENCE ATS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.918 174.900 0.030 0.000 0.946 1 G CA 0.000 45.119 45.100 0.032 0.000 0.502 2 D N 0.527 120.948 120.400 0.034 0.000 2.380 2 D HA 0.418 5.056 4.640 -0.003 0.000 0.230 2 D C 1.583 177.912 176.300 0.048 0.000 1.154 2 D CA -0.417 53.602 54.000 0.031 0.000 0.859 2 D CB 1.520 42.333 40.800 0.022 0.000 1.045 2 D HN 0.112 nan 8.370 nan 0.000 0.495 3 V N 4.075 124.025 119.914 0.059 0.000 2.332 3 V HA -0.276 3.842 4.120 -0.003 0.000 0.248 3 V C 2.330 178.476 176.094 0.086 0.000 1.055 3 V CA 2.156 64.523 62.300 0.113 0.000 1.038 3 V CB -0.796 31.091 31.823 0.106 0.000 0.651 3 V HN 0.737 nan 8.190 nan 0.000 0.450 4 A N -0.271 122.570 122.820 0.034 0.000 1.902 4 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 4 A C 2.316 179.874 177.584 -0.044 0.000 1.181 4 A CA 1.988 54.019 52.037 -0.010 0.000 0.623 4 A CB -0.416 18.582 19.000 -0.002 0.000 0.818 4 A HN 0.553 nan 8.150 nan 0.000 0.443 5 K N -0.859 119.531 120.400 -0.017 0.000 2.155 5 K HA -0.043 4.275 4.320 -0.003 0.000 0.203 5 K C 2.083 178.665 176.600 -0.029 0.000 1.052 5 K CA 0.857 57.133 56.287 -0.019 0.000 0.948 5 K CB -0.340 32.162 32.500 0.003 0.000 0.728 5 K HN 0.466 nan 8.250 nan 0.000 0.448 6 G N 1.908 110.704 108.800 -0.006 0.000 2.408 6 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.217 6 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.217 6 G C 1.408 176.204 174.900 -0.174 0.000 1.150 6 G CA 0.600 45.716 45.100 0.026 0.000 0.776 6 G HN 0.212 nan 8.290 nan 0.000 0.542 7 K N 0.596 120.703 120.400 -0.489 0.000 2.026 7 K HA -0.115 4.203 4.320 -0.003 0.000 0.208 7 K C 2.403 178.778 176.600 -0.376 0.000 1.048 7 K CA 1.593 57.286 56.287 -0.989 0.000 0.929 7 K CB -0.240 31.809 32.500 -0.751 0.000 0.713 7 K HN 0.267 nan 8.250 nan 0.000 0.439 8 K N -0.122 120.164 120.400 -0.190 0.000 2.057 8 K HA -0.114 4.204 4.320 -0.003 0.000 0.207 8 K C 1.878 178.452 176.600 -0.044 0.000 1.049 8 K CA 1.886 58.121 56.287 -0.085 0.000 0.931 8 K CB -0.050 32.417 32.500 -0.054 0.000 0.714 8 K HN 0.177 nan 8.250 nan 0.000 0.440 9 T N 0.682 115.218 114.554 -0.029 0.000 2.708 9 T HA -0.161 4.187 4.350 -0.003 0.000 0.266 9 T C 1.378 176.088 174.700 0.017 0.000 1.037 9 T CA 1.452 63.558 62.100 0.010 0.000 1.146 9 T CB -0.363 68.529 68.868 0.040 0.000 0.865 9 T HN 0.278 nan 8.240 nan 0.000 0.435 10 F N 1.769 121.662 119.950 -0.095 0.000 2.102 10 F HA -0.138 4.387 4.527 -0.004 0.000 0.298 10 F C 2.263 178.036 175.800 -0.045 0.000 1.105 10 F CA 0.959 58.931 58.000 -0.047 0.000 1.239 10 F CB -0.503 38.510 39.000 0.021 0.000 0.991 10 F HN -0.102 nan 8.300 nan 0.000 0.474 11 V N 0.409 120.384 119.914 0.101 0.000 2.407 11 V HA -0.328 3.790 4.120 -0.003 0.000 0.248 11 V C 2.332 178.389 176.094 -0.062 0.000 1.055 11 V CA 2.322 64.646 62.300 0.039 0.000 1.049 11 V CB -0.820 31.032 31.823 0.049 0.000 0.662 11 V HN 0.510 nan 8.190 nan 0.000 0.455 12 Q N -0.297 119.467 119.800 -0.061 0.000 2.163 12 Q HA -0.113 4.225 4.340 -0.003 0.000 0.198 12 Q C 2.008 177.965 176.000 -0.071 0.000 0.954 12 Q CA 1.224 56.997 55.803 -0.050 0.000 0.851 12 Q CB 0.187 28.913 28.738 -0.020 0.000 0.928 12 Q HN 0.599 nan 8.270 nan 0.000 0.459 13 K N -1.658 118.668 120.400 -0.123 0.000 2.391 13 K HA 0.166 4.484 4.320 -0.003 0.000 0.197 13 K C 1.525 177.894 176.600 -0.386 0.000 1.087 13 K CA 0.270 56.473 56.287 -0.141 0.000 1.012 13 K CB 0.904 33.405 32.500 0.002 0.000 0.925 13 K HN 0.189 nan 8.250 nan 0.000 0.547 14 C N -0.057 118.905 119.300 -0.564 0.000 2.800 14 C HA 0.306 4.764 4.460 -0.003 0.000 0.379 14 C C 2.570 177.154 174.990 -0.676 0.000 1.304 14 C CA -0.080 58.488 59.018 -0.750 0.000 1.960 14 C CB 0.053 27.084 27.740 -1.181 0.000 2.599 14 C HN 0.437 nan 8.230 nan 0.000 0.578 15 A N 2.232 124.629 122.820 -0.704 0.000 2.032 15 A HA -0.246 4.072 4.320 -0.003 0.000 0.221 15 A C 2.301 179.811 177.584 -0.124 0.000 1.165 15 A CA 2.064 53.930 52.037 -0.286 0.000 0.645 15 A CB -0.566 18.383 19.000 -0.086 0.000 0.807 15 A HN 0.802 nan 8.150 nan 0.000 0.453 16 Q N -1.220 118.492 119.800 -0.146 0.000 2.369 16 Q HA -0.093 4.245 4.340 -0.003 0.000 0.206 16 Q C 1.450 177.388 176.000 -0.103 0.000 0.963 16 Q CA 1.792 57.541 55.803 -0.090 0.000 0.894 16 Q CB -0.597 28.096 28.738 -0.075 0.000 0.965 16 Q HN 0.617 nan 8.270 nan 0.000 0.475 17 C N -0.171 119.030 119.300 -0.166 0.000 3.724 17 C HA 0.408 4.866 4.460 -0.003 0.000 0.327 17 C C 0.339 175.076 174.990 -0.422 0.000 1.490 17 C CA -0.480 58.375 59.018 -0.272 0.000 1.825 17 C CB -0.146 27.388 27.740 -0.343 0.000 2.613 17 C HN 0.448 nan 8.230 nan 0.000 0.692 18 H N 0.401 119.438 119.070 -0.054 0.000 2.928 18 H HA 0.517 5.071 4.556 -0.004 0.000 0.371 18 H C -0.582 174.869 175.328 0.206 0.000 1.186 18 H CA 0.244 56.330 56.048 0.064 0.000 1.134 18 H CB 2.086 31.909 29.762 0.101 0.000 1.824 18 H HN 0.221 nan 8.280 nan 0.000 0.554 19 T N -1.500 113.284 114.554 0.383 0.000 2.876 19 T HA 0.398 4.746 4.350 -0.003 0.000 0.289 19 T C 0.909 175.767 174.700 0.263 0.000 1.014 19 T CA -0.641 61.640 62.100 0.301 0.000 0.986 19 T CB 1.418 70.380 68.868 0.157 0.000 1.021 19 T HN 0.364 nan 8.240 nan 0.000 0.458 20 V N -0.972 119.027 119.914 0.143 0.000 3.523 20 V HA 0.265 4.383 4.120 -0.003 0.000 0.255 20 V C 0.884 177.053 176.094 0.126 0.000 1.226 20 V CA 0.220 62.539 62.300 0.031 0.000 1.092 20 V CB -0.985 30.660 31.823 -0.295 0.000 0.817 20 V HN 1.041 nan 8.190 nan 0.000 0.458 21 E N 2.265 122.504 120.200 0.065 0.000 2.436 21 E HA -0.059 4.290 4.350 -0.003 0.000 0.262 21 E C 0.056 176.574 176.600 -0.138 0.000 1.063 21 E CA -0.228 56.164 56.400 -0.013 0.000 0.944 21 E CB 0.098 29.764 29.700 -0.056 0.000 0.950 21 E HN 0.397 nan 8.360 nan 0.000 0.444 22 N N 1.599 119.946 118.700 -0.590 0.000 2.452 22 N HA 0.071 4.809 4.740 -0.003 0.000 0.266 22 N C 0.689 175.864 175.510 -0.558 0.000 1.209 22 N CA 1.301 53.634 53.050 -1.194 0.000 0.929 22 N CB 0.552 37.908 38.487 -1.884 0.000 1.063 22 N HN 0.837 nan 8.380 nan 0.000 0.472 23 G N 1.769 110.343 108.800 -0.377 0.000 2.176 23 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.253 23 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.253 23 G C 0.520 175.332 174.900 -0.146 0.000 0.979 23 G CA 0.137 45.109 45.100 -0.214 0.000 0.641 23 G HN 0.915 nan 8.290 nan 0.000 0.530 24 G N 0.296 109.027 108.800 -0.116 0.000 2.544 24 G HA2 0.512 4.470 3.960 -0.003 0.000 0.242 24 G HA3 0.512 4.470 3.960 -0.003 0.000 0.242 24 G C 0.467 175.307 174.900 -0.101 0.000 1.247 24 G CA 0.394 45.456 45.100 -0.063 0.000 0.840 24 G HN 1.019 nan 8.290 nan 0.000 0.578 25 K N 0.585 120.939 120.400 -0.077 0.000 2.126 25 K HA 0.248 4.567 4.320 -0.003 0.000 0.257 25 K C -0.611 175.952 176.600 -0.061 0.000 1.007 25 K CA -0.741 55.477 56.287 -0.116 0.000 0.928 25 K CB 0.720 33.197 32.500 -0.039 0.000 1.013 25 K HN 0.454 nan 8.250 nan 0.000 0.473 26 H N 1.615 120.730 119.070 0.076 0.000 2.610 26 H HA 0.216 4.771 4.556 -0.002 0.000 0.336 26 H C -0.223 175.146 175.328 0.069 0.000 1.087 26 H CA -0.190 55.912 56.048 0.091 0.000 1.405 26 H CB 1.256 31.137 29.762 0.198 0.000 1.460 26 H HN 0.580 nan 8.280 nan 0.000 0.538 27 K N 1.171 121.664 120.400 0.155 0.000 2.201 27 K HA 0.247 4.565 4.320 -0.003 0.000 0.267 27 K C 1.589 178.224 176.600 0.059 0.000 0.975 27 K CA -0.714 55.613 56.287 0.067 0.000 1.293 27 K CB 0.235 32.736 32.500 0.002 0.000 3.096 27 K HN 0.071 nan 8.250 nan 0.000 1.038 28 V N 1.164 121.064 119.914 -0.024 0.000 2.392 28 V HA -0.130 3.988 4.120 -0.003 0.000 0.249 28 V C 1.084 177.166 176.094 -0.020 0.000 1.059 28 V CA 1.947 64.237 62.300 -0.017 0.000 1.051 28 V CB -0.527 31.259 31.823 -0.062 0.000 0.658 28 V HN 0.694 nan 8.190 nan 0.000 0.455 29 G N -0.354 108.282 108.800 -0.273 0.000 2.537 29 G HA2 0.594 4.552 3.960 -0.003 0.000 0.323 29 G HA3 0.594 4.552 3.960 -0.003 0.000 0.323 29 G C -2.921 171.655 174.900 -0.540 0.000 1.207 29 G CA -1.343 43.435 45.100 -0.536 0.000 0.976 29 G HN 0.129 nan 8.290 nan 0.000 0.487 30 P HA 0.043 nan 4.420 nan 0.000 0.274 30 P C -0.318 177.083 177.300 0.169 0.000 1.231 30 P CA -0.543 62.201 63.100 -0.593 0.000 0.790 30 P CB 1.085 32.238 31.700 -0.912 0.000 0.951 31 N N 2.121 121.075 118.700 0.424 0.000 2.492 31 N HA 0.006 4.744 4.740 -0.003 0.000 0.260 31 N C 0.517 176.174 175.510 0.245 0.000 1.215 31 N CA -0.055 53.164 53.050 0.281 0.000 0.923 31 N CB 0.362 38.933 38.487 0.140 0.000 1.092 31 N HN 0.353 nan 8.380 nan 0.000 0.448 32 L N 2.138 123.478 121.223 0.195 0.000 2.628 32 L HA 0.191 4.529 4.340 -0.003 0.000 0.229 32 L C 0.898 177.846 176.870 0.130 0.000 1.137 32 L CA -0.578 54.325 54.840 0.106 0.000 0.909 32 L CB -0.105 41.950 42.059 -0.007 0.000 1.137 32 L HN 0.534 nan 8.230 nan 0.000 0.470 33 W N 2.006 123.319 121.300 0.022 0.000 2.347 33 W HA 0.135 4.795 4.660 0.001 0.000 0.333 33 W C 0.923 177.471 176.519 0.047 0.000 1.383 33 W CA 1.344 58.696 57.345 0.012 0.000 1.283 33 W CB 0.635 30.097 29.460 0.003 0.000 1.253 33 W HN 0.340 nan 8.180 nan 0.000 0.563 34 G N 4.315 112.693 108.800 -0.702 0.000 2.143 34 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.249 34 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.249 34 G C 0.460 175.283 174.900 -0.129 0.000 0.981 34 G CA 0.211 45.037 45.100 -0.457 0.000 0.665 34 G HN 0.647 nan 8.290 nan 0.000 0.528 35 L N -0.110 121.074 121.223 -0.065 0.000 1.990 35 L HA 0.271 4.609 4.340 -0.003 0.000 0.213 35 L C 1.606 178.497 176.870 0.035 0.000 1.072 35 L CA 1.644 56.480 54.840 -0.007 0.000 0.755 35 L CB -0.434 41.560 42.059 -0.108 0.000 0.889 35 L HN 0.287 nan 8.230 nan 0.000 0.432 36 F N 0.001 119.899 119.950 -0.087 0.000 2.529 36 F HA 0.368 4.893 4.527 -0.003 0.000 0.365 36 F C 1.648 177.434 175.800 -0.025 0.000 1.102 36 F CA 0.630 58.611 58.000 -0.031 0.000 1.271 36 F CB 0.372 39.321 39.000 -0.085 0.000 1.120 36 F HN 0.259 nan 8.300 nan 0.000 0.579 37 G N 2.166 111.050 108.800 0.141 0.000 2.184 37 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.264 37 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.264 37 G C 0.209 175.127 174.900 0.030 0.000 0.975 37 G CA -0.015 45.127 45.100 0.071 0.000 0.642 37 G HN 0.667 nan 8.290 nan 0.000 0.536 38 R N 0.515 121.040 120.500 0.041 0.000 2.664 38 R HA 0.578 4.916 4.340 -0.003 0.000 0.286 38 R C 0.488 176.766 176.300 -0.035 0.000 0.967 38 R CA -0.840 55.271 56.100 0.018 0.000 0.933 38 R CB 0.748 31.080 30.300 0.052 0.000 1.146 38 R HN 0.206 nan 8.270 nan 0.000 0.468 39 K N 0.809 121.151 120.400 -0.096 0.000 2.230 39 K HA 0.067 4.385 4.320 -0.003 0.000 0.253 39 K C -0.034 176.413 176.600 -0.255 0.000 1.008 39 K CA 0.005 56.161 56.287 -0.218 0.000 0.910 39 K CB 0.446 32.841 32.500 -0.176 0.000 0.994 39 K HN 0.674 nan 8.250 nan 0.000 0.495 40 T N -1.583 112.698 114.554 -0.454 0.000 2.940 40 T HA 0.207 4.555 4.350 -0.003 0.000 0.309 40 T C 0.959 175.480 174.700 -0.298 0.000 1.056 40 T CA -0.065 61.821 62.100 -0.356 0.000 1.137 40 T CB 0.515 69.101 68.868 -0.470 0.000 0.976 40 T HN 0.825 nan 8.240 nan 0.000 0.547 41 G N 2.481 111.031 108.800 -0.417 0.000 2.314 41 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.292 41 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.292 41 G C 0.470 174.951 174.900 -0.699 0.000 1.059 41 G CA 0.192 44.531 45.100 -1.268 0.000 0.982 41 G HN 0.751 nan 8.290 nan 0.000 0.505 42 Q N -1.191 118.473 119.800 -0.227 0.000 2.217 42 Q HA 0.402 4.740 4.340 -0.003 0.000 0.217 42 Q C 1.411 177.519 176.000 0.180 0.000 0.844 42 Q CA 0.595 56.399 55.803 0.001 0.000 0.957 42 Q CB 0.987 29.728 28.738 0.004 0.000 1.127 42 Q HN 1.032 nan 8.270 nan 0.000 0.503 43 A N 2.137 125.167 122.820 0.351 0.000 2.476 43 A HA 0.034 4.352 4.320 -0.003 0.000 0.275 43 A C 0.477 178.298 177.584 0.394 0.000 1.133 43 A CA -0.004 52.271 52.037 0.397 0.000 0.797 43 A CB 0.031 19.289 19.000 0.430 0.000 1.081 43 A HN 0.012 nan 8.150 nan 0.000 0.510 44 E N 2.007 122.395 120.200 0.313 0.000 2.414 44 E HA 0.256 4.604 4.350 -0.003 0.000 0.263 44 E C 1.296 178.100 176.600 0.341 0.000 1.000 44 E CA 1.464 58.025 56.400 0.268 0.000 0.914 44 E CB 0.497 30.317 29.700 0.201 0.000 0.948 44 E HN 1.424 nan 8.360 nan 0.000 0.444 45 G N 3.810 112.755 108.800 0.243 0.000 2.195 45 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.246 45 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.246 45 G C -0.181 174.766 174.900 0.079 0.000 0.984 45 G CA 0.477 45.714 45.100 0.227 0.000 0.633 45 G HN 0.574 nan 8.290 nan 0.000 0.525 46 Y N 2.019 122.182 120.300 -0.227 0.000 2.342 46 Y HA 0.632 5.179 4.550 -0.004 0.000 0.334 46 Y C 0.235 175.978 175.900 -0.262 0.000 1.067 46 Y CA -0.482 57.313 58.100 -0.509 0.000 1.128 46 Y CB 1.827 39.710 38.460 -0.963 0.000 1.200 46 Y HN 0.067 nan 8.280 nan 0.000 0.464 47 S N 6.319 121.458 115.700 -0.934 0.000 2.409 47 S HA 0.276 4.744 4.470 -0.003 0.000 0.308 47 S C -1.044 173.248 174.600 -0.514 0.000 1.080 47 S CA -0.361 57.533 58.200 -0.509 0.000 1.081 47 S CB -0.588 62.377 63.200 -0.392 0.000 1.009 47 S HN 0.539 nan 8.310 nan 0.000 0.502 48 Y N 1.606 121.880 120.300 -0.044 0.000 2.334 48 Y HA 0.336 4.884 4.550 -0.003 0.000 0.325 48 Y C 1.713 177.648 175.900 0.058 0.000 1.308 48 Y CA -0.701 57.482 58.100 0.139 0.000 1.389 48 Y CB 0.508 39.085 38.460 0.195 0.000 1.328 48 Y HN 0.480 nan 8.280 nan 0.000 0.532 49 T N -2.585 112.139 114.554 0.283 0.000 2.828 49 T HA 0.073 4.422 4.350 -0.003 0.000 0.290 49 T C 0.511 175.292 174.700 0.134 0.000 1.019 49 T CA -0.703 61.492 62.100 0.159 0.000 1.031 49 T CB 0.751 69.707 68.868 0.148 0.000 1.001 49 T HN 0.528 nan 8.240 nan 0.000 0.531 50 D N 0.839 121.286 120.400 0.077 0.000 2.178 50 D HA -0.039 4.599 4.640 -0.003 0.000 0.201 50 D C 2.304 178.622 176.300 0.029 0.000 0.980 50 D CA 1.491 55.517 54.000 0.043 0.000 0.842 50 D CB -0.675 40.140 40.800 0.025 0.000 0.948 50 D HN 0.738 nan 8.370 nan 0.000 0.472 51 A N 0.867 123.714 122.820 0.045 0.000 1.858 51 A HA -0.247 4.071 4.320 -0.003 0.000 0.216 51 A C 2.051 179.647 177.584 0.020 0.000 1.190 51 A CA 1.873 53.929 52.037 0.030 0.000 0.617 51 A CB -0.995 18.039 19.000 0.057 0.000 0.827 51 A HN 0.295 nan 8.150 nan 0.000 0.443 52 N N -0.781 117.967 118.700 0.080 0.000 2.084 52 N HA -0.178 4.560 4.740 -0.003 0.000 0.190 52 N C 1.798 177.265 175.510 -0.070 0.000 1.030 52 N CA 1.554 54.647 53.050 0.072 0.000 0.849 52 N CB -0.133 38.503 38.487 0.248 0.000 1.012 52 N HN 0.477 nan 8.380 nan 0.000 0.423 53 K N -0.190 120.166 120.400 -0.074 0.000 2.097 53 K HA 0.005 4.323 4.320 -0.003 0.000 0.206 53 K C 1.822 178.345 176.600 -0.129 0.000 1.049 53 K CA 1.079 57.279 56.287 -0.145 0.000 0.933 53 K CB 0.045 32.496 32.500 -0.082 0.000 0.717 53 K HN 0.093 nan 8.250 nan 0.000 0.442 54 S N 0.928 116.573 115.700 -0.092 0.000 2.527 54 S HA -0.043 4.425 4.470 -0.003 0.000 0.222 54 S C 1.525 176.042 174.600 -0.138 0.000 0.985 54 S CA 0.607 58.748 58.200 -0.098 0.000 0.921 54 S CB 0.056 63.217 63.200 -0.065 0.000 0.772 54 S HN 0.169 nan 8.310 nan 0.000 0.529 55 K N 2.071 122.366 120.400 -0.176 0.000 2.059 55 K HA -0.129 4.189 4.320 -0.003 0.000 0.212 55 K C 1.370 177.811 176.600 -0.264 0.000 1.050 55 K CA 1.706 57.843 56.287 -0.251 0.000 0.927 55 K CB -0.958 31.340 32.500 -0.337 0.000 0.714 55 K HN 0.370 nan 8.250 nan 0.000 0.447 56 G N -0.354 108.287 108.800 -0.264 0.000 2.155 56 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.257 56 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.257 56 G C 0.173 174.914 174.900 -0.264 0.000 0.983 56 G CA 0.560 45.520 45.100 -0.233 0.000 0.676 56 G HN 0.551 nan 8.290 nan 0.000 0.528 57 I N -2.214 118.132 120.570 -0.373 0.000 2.924 57 I HA 0.822 4.990 4.170 -0.003 0.000 0.316 57 I C 0.442 176.285 176.117 -0.456 0.000 1.014 57 I CA -1.767 59.317 61.300 -0.361 0.000 1.106 57 I CB 1.524 39.322 38.000 -0.336 0.000 1.311 57 I HN -0.059 nan 8.210 nan 0.000 0.502 58 V N 2.715 122.435 119.914 -0.323 0.000 2.407 58 V HA 0.210 4.328 4.120 -0.003 0.000 0.278 58 V C -0.659 175.288 176.094 -0.246 0.000 1.037 58 V CA -0.313 61.826 62.300 -0.268 0.000 0.900 58 V CB 0.664 32.413 31.823 -0.122 0.000 0.983 58 V HN 0.692 nan 8.190 nan 0.000 0.459 59 W N 4.876 126.084 121.300 -0.154 0.000 2.303 59 W HA 0.379 5.037 4.660 -0.002 0.000 0.318 59 W C 0.543 176.861 176.519 -0.334 0.000 1.362 59 W CA 0.188 57.376 57.345 -0.263 0.000 1.234 59 W CB 0.426 29.677 29.460 -0.347 0.000 1.248 59 W HN 0.654 nan 8.180 nan 0.000 0.546 60 N N 0.923 119.608 118.700 -0.025 0.000 3.277 60 N HA 0.104 4.842 4.740 -0.003 0.000 0.278 60 N C 0.438 175.950 175.510 0.003 0.000 1.544 60 N CA -1.009 52.014 53.050 -0.045 0.000 0.869 60 N CB 0.602 39.148 38.487 0.097 0.000 1.584 60 N HN 0.204 nan 8.380 nan 0.000 0.564 61 N N 0.933 119.753 118.700 0.200 0.000 2.021 61 N HA -0.211 4.528 4.740 -0.003 0.000 0.198 61 N C 0.857 176.422 175.510 0.093 0.000 1.041 61 N CA 1.749 54.909 53.050 0.184 0.000 0.862 61 N CB -0.401 38.190 38.487 0.173 0.000 1.048 61 N HN 0.566 nan 8.380 nan 0.000 0.427 62 D N -0.884 119.562 120.400 0.076 0.000 2.084 62 D HA -0.119 4.520 4.640 -0.003 0.000 0.194 62 D C 1.884 178.207 176.300 0.039 0.000 0.990 62 D CA 2.305 56.336 54.000 0.051 0.000 0.826 62 D CB -0.262 40.566 40.800 0.047 0.000 0.971 62 D HN 0.442 nan 8.370 nan 0.000 0.453 63 T N -1.344 113.249 114.554 0.067 0.000 2.821 63 T HA -0.120 4.228 4.350 -0.003 0.000 0.267 63 T C 2.258 177.045 174.700 0.146 0.000 1.046 63 T CA 0.846 62.997 62.100 0.086 0.000 1.139 63 T CB -0.670 68.284 68.868 0.143 0.000 0.871 63 T HN 0.166 nan 8.240 nan 0.000 0.454 64 L N -0.372 120.946 121.223 0.158 0.000 2.093 64 L HA 0.000 4.338 4.340 -0.003 0.000 0.208 64 L C 3.075 179.958 176.870 0.022 0.000 1.085 64 L CA 0.968 55.828 54.840 0.035 0.000 0.755 64 L CB -0.539 41.426 42.059 -0.155 0.000 0.904 64 L HN 0.218 nan 8.230 nan 0.000 0.435 65 M N -0.517 119.093 119.600 0.015 0.000 2.080 65 M HA -0.255 4.223 4.480 -0.003 0.000 0.260 65 M C 2.199 178.482 176.300 -0.029 0.000 1.068 65 M CA 1.742 57.046 55.300 0.007 0.000 1.109 65 M CB -0.917 31.695 32.600 0.020 0.000 1.342 65 M HN 0.309 nan 8.290 nan 0.000 0.405 66 E N -0.705 119.446 120.200 -0.083 0.000 2.072 66 E HA -0.232 4.116 4.350 -0.003 0.000 0.191 66 E C 2.088 178.575 176.600 -0.188 0.000 0.985 66 E CA 1.077 57.387 56.400 -0.150 0.000 0.801 66 E CB -0.265 29.295 29.700 -0.233 0.000 0.750 66 E HN 0.506 nan 8.360 nan 0.000 0.452 67 Y N 1.121 121.161 120.300 -0.433 0.000 2.097 67 Y HA -0.219 4.329 4.550 -0.004 0.000 0.282 67 Y C 1.986 177.866 175.900 -0.033 0.000 1.152 67 Y CA 1.736 59.695 58.100 -0.235 0.000 1.136 67 Y CB -0.108 38.335 38.460 -0.028 0.000 0.975 67 Y HN 0.027 nan 8.280 nan 0.000 0.498 68 L N 0.497 121.629 121.223 -0.151 0.000 2.353 68 L HA -0.176 4.162 4.340 -0.003 0.000 0.220 68 L C 2.384 179.207 176.870 -0.080 0.000 1.133 68 L CA 1.322 56.060 54.840 -0.170 0.000 0.798 68 L CB -0.490 41.538 42.059 -0.051 0.000 0.922 68 L HN 0.417 nan 8.230 nan 0.000 0.445 69 E N 0.391 120.551 120.200 -0.067 0.000 2.107 69 E HA -0.150 4.198 4.350 -0.003 0.000 0.191 69 E C 0.460 177.029 176.600 -0.052 0.000 0.982 69 E CA 0.557 56.933 56.400 -0.039 0.000 0.809 69 E CB 0.434 30.120 29.700 -0.023 0.000 0.756 69 E HN 0.249 nan 8.360 nan 0.000 0.459 70 N N -0.822 117.843 118.700 -0.059 0.000 2.969 70 N HA 0.113 4.851 4.740 -0.003 0.000 0.230 70 N C -2.558 172.942 175.510 -0.017 0.000 1.397 70 N CA -1.155 51.873 53.050 -0.037 0.000 0.762 70 N CB 1.201 39.692 38.487 0.007 0.000 1.495 70 N HN -0.193 nan 8.380 nan 0.000 0.583 71 P HA -0.217 nan 4.420 nan 0.000 0.216 71 P C 1.172 178.583 177.300 0.184 0.000 1.157 71 P CA 2.004 65.005 63.100 -0.166 0.000 0.880 71 P CB 0.293 31.869 31.700 -0.207 0.000 0.791 72 K N 0.068 120.545 120.400 0.128 0.000 2.211 72 K HA -0.130 4.188 4.320 -0.003 0.000 0.203 72 K C 2.114 178.805 176.600 0.151 0.000 1.050 72 K CA 1.306 57.681 56.287 0.147 0.000 0.945 72 K CB -0.447 32.108 32.500 0.092 0.000 0.732 72 K HN 0.025 nan 8.250 nan 0.000 0.451 73 K N 0.039 120.529 120.400 0.149 0.000 2.103 73 K HA -0.177 4.142 4.320 -0.003 0.000 0.204 73 K C 1.946 178.680 176.600 0.223 0.000 1.052 73 K CA 1.002 57.377 56.287 0.148 0.000 0.945 73 K CB -0.194 32.380 32.500 0.123 0.000 0.722 73 K HN 0.206 nan 8.250 nan 0.000 0.443 74 Y N 0.787 121.183 120.300 0.160 0.000 2.220 74 Y HA 0.091 4.639 4.550 -0.003 0.000 0.291 74 Y C 0.543 176.556 175.900 0.187 0.000 1.129 74 Y CA 0.977 59.199 58.100 0.204 0.000 1.161 74 Y CB 0.485 39.163 38.460 0.364 0.000 0.997 74 Y HN -0.075 nan 8.280 nan 0.000 0.522 75 I N 2.149 122.897 120.570 0.298 0.000 2.750 75 I HA 0.260 4.429 4.170 -0.003 0.000 0.279 75 I C -2.611 173.595 176.117 0.149 0.000 1.206 75 I CA -2.016 59.381 61.300 0.162 0.000 1.101 75 I CB 0.990 39.149 38.000 0.264 0.000 1.431 75 I HN -0.101 nan 8.210 nan 0.000 0.551 76 P HA 0.087 nan 4.420 nan 0.000 0.264 76 P C 1.008 178.351 177.300 0.071 0.000 1.193 76 P CA 0.864 64.009 63.100 0.075 0.000 0.763 76 P CB 0.695 32.421 31.700 0.042 0.000 0.810 77 G N 1.381 110.229 108.800 0.080 0.000 2.176 77 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.232 77 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.232 77 G C 0.489 175.452 174.900 0.105 0.000 0.986 77 G CA 0.110 45.256 45.100 0.077 0.000 0.643 77 G HN 0.754 nan 8.290 nan 0.000 0.522 78 T N 0.682 115.322 114.554 0.143 0.000 2.926 78 T HA 0.429 4.777 4.350 -0.003 0.000 0.307 78 T C 1.701 176.501 174.700 0.166 0.000 1.059 78 T CA 0.934 63.148 62.100 0.190 0.000 1.122 78 T CB 0.468 69.501 68.868 0.275 0.000 0.972 78 T HN 0.572 nan 8.240 nan 0.000 0.545 79 K N 3.909 124.414 120.400 0.175 0.000 2.417 79 K HA 0.193 4.511 4.320 -0.003 0.000 0.196 79 K C 0.822 177.511 176.600 0.149 0.000 1.023 79 K CA -0.133 56.238 56.287 0.139 0.000 1.122 79 K CB -0.017 32.554 32.500 0.118 0.000 0.850 79 K HN 0.538 nan 8.250 nan 0.000 0.521 80 M N 2.757 122.473 119.600 0.195 0.000 2.264 80 M HA 0.155 4.633 4.480 -0.003 0.000 0.340 80 M C -1.013 175.393 176.300 0.177 0.000 1.420 80 M CA -0.432 54.986 55.300 0.198 0.000 1.254 80 M CB 0.387 33.154 32.600 0.278 0.000 1.575 80 M HN -0.000 nan 8.290 nan 0.000 0.452 81 I N 7.283 127.942 120.570 0.149 0.000 2.276 81 I HA 0.275 4.443 4.170 -0.003 0.000 0.290 81 I C -1.050 175.188 176.117 0.201 0.000 1.109 81 I CA -0.004 61.376 61.300 0.133 0.000 1.229 81 I CB -1.024 37.029 38.000 0.088 0.000 1.452 81 I HN 0.655 nan 8.210 nan 0.000 0.497 82 F N 3.787 123.734 119.950 -0.005 0.000 2.605 82 F HA 0.558 5.084 4.527 -0.002 0.000 0.320 82 F C 0.828 176.601 175.800 -0.046 0.000 1.159 82 F CA -0.643 57.340 58.000 -0.029 0.000 0.999 82 F CB 1.827 40.804 39.000 -0.038 0.000 1.258 82 F HN 0.360 nan 8.300 nan 0.000 0.464 83 A N 3.887 126.315 122.820 -0.654 0.000 1.978 83 A HA 0.412 4.730 4.320 -0.003 0.000 0.220 83 A C 1.257 178.575 177.584 -0.443 0.000 1.170 83 A CA 1.499 53.255 52.037 -0.469 0.000 0.636 83 A CB -1.215 17.538 19.000 -0.411 0.000 0.810 83 A HN 2.081 nan 8.150 nan 0.000 0.448 84 G N -2.112 106.230 108.800 -0.763 0.000 2.497 84 G HA2 0.042 4.001 3.960 -0.003 0.000 0.686 84 G HA3 0.042 4.001 3.960 -0.003 0.000 0.686 84 G C -0.564 174.267 174.900 -0.115 0.000 1.288 84 G CA -0.448 44.534 45.100 -0.197 0.000 0.899 84 G HN 0.569 nan 8.290 nan 0.000 0.608 85 I N 1.871 122.485 120.570 0.072 0.000 2.291 85 I HA 0.158 4.326 4.170 -0.003 0.000 0.292 85 I C 1.211 177.330 176.117 0.004 0.000 1.064 85 I CA -0.795 60.540 61.300 0.058 0.000 1.269 85 I CB 1.291 39.349 38.000 0.096 0.000 1.418 85 I HN 0.421 nan 8.210 nan 0.000 0.485 86 K N 3.793 124.179 120.400 -0.022 0.000 2.155 86 K HA 0.036 4.354 4.320 -0.003 0.000 0.203 86 K C 0.539 177.135 176.600 -0.007 0.000 1.052 86 K CA 0.787 57.060 56.287 -0.023 0.000 0.948 86 K CB -0.055 32.423 32.500 -0.036 0.000 0.728 86 K HN 0.372 nan 8.250 nan 0.000 0.448 87 K N 2.048 122.449 120.400 0.002 0.000 2.339 87 K HA 0.033 4.351 4.320 -0.003 0.000 0.286 87 K C 1.081 177.690 176.600 0.014 0.000 1.050 87 K CA 0.143 56.434 56.287 0.007 0.000 0.956 87 K CB 1.277 33.782 32.500 0.010 0.000 0.990 87 K HN -0.004 nan 8.250 nan 0.000 0.475 88 K N 2.447 122.854 120.400 0.013 0.000 2.032 88 K HA -0.154 4.164 4.320 -0.003 0.000 0.209 88 K C 1.770 178.383 176.600 0.022 0.000 1.048 88 K CA 1.969 58.266 56.287 0.016 0.000 0.927 88 K CB -0.261 32.247 32.500 0.014 0.000 0.712 88 K HN 0.746 nan 8.250 nan 0.000 0.441 89 G N 0.748 109.560 108.800 0.020 0.000 2.418 89 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.217 89 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.217 89 G C 1.378 176.295 174.900 0.029 0.000 1.158 89 G CA 1.009 46.123 45.100 0.023 0.000 0.771 89 G HN 0.547 nan 8.290 nan 0.000 0.545 90 E N 0.073 120.290 120.200 0.029 0.000 2.110 90 E HA -0.099 4.249 4.350 -0.003 0.000 0.193 90 E C 2.643 179.273 176.600 0.049 0.000 0.988 90 E CA 0.445 56.866 56.400 0.036 0.000 0.804 90 E CB -0.064 29.656 29.700 0.034 0.000 0.745 90 E HN 0.341 nan 8.360 nan 0.000 0.458 91 R N 0.049 120.576 120.500 0.045 0.000 2.075 91 R HA -0.119 4.219 4.340 -0.003 0.000 0.232 91 R C 2.525 178.861 176.300 0.060 0.000 1.126 91 R CA 1.504 57.634 56.100 0.051 0.000 0.963 91 R CB -0.214 30.108 30.300 0.036 0.000 0.858 91 R HN 0.332 nan 8.270 nan 0.000 0.435 92 Q N 0.407 120.238 119.800 0.051 0.000 2.061 92 Q HA -0.183 4.155 4.340 -0.003 0.000 0.204 92 Q C 1.562 177.602 176.000 0.067 0.000 0.984 92 Q CA 1.579 57.416 55.803 0.056 0.000 0.846 92 Q CB -0.078 28.685 28.738 0.042 0.000 0.902 92 Q HN 0.308 nan 8.270 nan 0.000 0.421 93 D N 0.592 121.030 120.400 0.063 0.000 2.117 93 D HA -0.139 4.499 4.640 -0.003 0.000 0.197 93 D C 1.831 178.197 176.300 0.110 0.000 0.987 93 D CA 0.671 54.713 54.000 0.071 0.000 0.829 93 D CB -0.233 40.598 40.800 0.052 0.000 0.961 93 D HN 0.091 nan 8.370 nan 0.000 0.460 94 L N 0.638 121.931 121.223 0.117 0.000 2.017 94 L HA -0.135 4.204 4.340 -0.003 0.000 0.208 94 L C 2.157 179.142 176.870 0.192 0.000 1.073 94 L CA 1.345 56.288 54.840 0.172 0.000 0.745 94 L CB -0.461 41.685 42.059 0.144 0.000 0.894 94 L HN -0.119 nan 8.230 nan 0.000 0.432 95 V N 0.220 120.221 119.914 0.146 0.000 2.407 95 V HA -0.287 3.831 4.120 -0.003 0.000 0.248 95 V C 2.813 179.005 176.094 0.163 0.000 1.055 95 V CA 1.556 63.961 62.300 0.175 0.000 1.049 95 V CB -1.427 30.489 31.823 0.155 0.000 0.662 95 V HN 0.625 nan 8.190 nan 0.000 0.455 96 A N -0.810 122.074 122.820 0.107 0.000 1.933 96 A HA -0.262 4.056 4.320 -0.003 0.000 0.218 96 A C 2.164 179.760 177.584 0.020 0.000 1.175 96 A CA 2.053 54.115 52.037 0.041 0.000 0.628 96 A CB -0.705 18.324 19.000 0.048 0.000 0.814 96 A HN 0.643 nan 8.150 nan 0.000 0.444 97 Y N 0.545 120.832 120.300 -0.022 0.000 2.163 97 Y HA -0.116 4.432 4.550 -0.004 0.000 0.288 97 Y C 1.926 177.770 175.900 -0.094 0.000 1.136 97 Y CA 1.587 59.654 58.100 -0.055 0.000 1.147 97 Y CB -0.438 38.004 38.460 -0.030 0.000 0.987 97 Y HN 0.203 nan 8.280 nan 0.000 0.509 98 L N 0.521 121.638 121.223 -0.177 0.000 2.013 98 L HA -0.296 4.042 4.340 -0.003 0.000 0.212 98 L C 2.622 179.338 176.870 -0.257 0.000 1.073 98 L CA 2.213 56.935 54.840 -0.196 0.000 0.753 98 L CB -0.668 41.474 42.059 0.139 0.000 0.890 98 L HN 0.192 nan 8.230 nan 0.000 0.432 99 K N -0.478 119.680 120.400 -0.403 0.000 2.097 99 K HA -0.210 4.108 4.320 -0.003 0.000 0.206 99 K C 2.349 178.585 176.600 -0.608 0.000 1.049 99 K CA 1.720 57.405 56.287 -1.004 0.000 0.933 99 K CB -0.062 31.865 32.500 -0.955 0.000 0.717 99 K HN 0.116 nan 8.250 nan 0.000 0.442 100 S N -0.741 114.704 115.700 -0.426 0.000 2.395 100 S HA 0.042 4.511 4.470 -0.003 0.000 0.225 100 S C 1.722 176.128 174.600 -0.322 0.000 1.027 100 S CA 0.816 58.828 58.200 -0.314 0.000 0.965 100 S CB -0.075 63.008 63.200 -0.195 0.000 0.812 100 S HN 0.457 nan 8.310 nan 0.000 0.482 101 A N 0.445 122.958 122.820 -0.512 0.000 2.195 101 A HA 0.169 4.487 4.320 -0.003 0.000 0.210 101 A C 1.884 179.362 177.584 -0.176 0.000 1.165 101 A CA 1.148 52.932 52.037 -0.422 0.000 0.806 101 A CB -0.524 17.936 19.000 -0.900 0.000 0.847 101 A HN 0.646 nan 8.150 nan 0.000 0.482 102 T N -2.297 112.075 114.554 -0.304 0.000 3.105 102 T HA 0.385 4.733 4.350 -0.003 0.000 0.253 102 T C 0.478 174.516 174.700 -1.103 0.000 1.047 102 T CA 0.558 62.426 62.100 -0.386 0.000 0.944 102 T CB -0.493 68.241 68.868 -0.223 0.000 1.016 102 T HN 0.722 nan 8.240 nan 0.000 0.544 103 S N 0.000 115.187 115.700 -0.855 0.000 2.498 103 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 103 S CA 0.000 57.698 58.200 -0.837 0.000 1.107 103 S CB 0.000 62.880 63.200 -0.533 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517