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 2xtc_1_A DATA FIRST_RESID 2 DATA SEQUENCE SITSDEVNFL VYRYLQESGF SHSAFTFGIE SHISQSNING TLVPPAALIS DATA SEQUENCE ILQKGLQYVE AEISINEDGT VFDG 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 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.594 174.600 -0.009 0.000 0.000 2 S CA 0.000 58.188 58.200 -0.019 0.000 0.000 2 S CB 0.000 63.189 63.200 -0.018 0.000 0.000 3 I N 4.653 125.219 120.570 -0.008 0.000 2.365 3 I HA 0.485 4.627 4.170 -0.047 0.000 0.291 3 I C 0.835 176.959 176.117 0.012 0.000 1.004 3 I CA -0.059 61.243 61.300 0.003 0.000 1.311 3 I CB 1.471 39.473 38.000 0.003 0.000 1.401 3 I HN 0.942 nan 8.210 nan 0.000 0.491 4 T N 2.220 116.784 114.554 0.018 0.000 2.849 4 T HA 0.193 4.514 4.350 -0.047 0.000 0.284 4 T C 1.094 175.817 174.700 0.039 0.000 1.004 4 T CA -0.526 61.588 62.100 0.023 0.000 1.021 4 T CB 1.564 70.443 68.868 0.018 0.000 1.013 4 T HN 0.631 nan 8.240 nan 0.000 0.527 5 S N 0.787 116.510 115.700 0.038 0.000 2.383 5 S HA -0.123 4.319 4.470 -0.047 0.000 0.229 5 S C 1.670 176.315 174.600 0.074 0.000 1.030 5 S CA 1.330 59.562 58.200 0.053 0.000 1.002 5 S CB -0.583 62.639 63.200 0.037 0.000 0.829 5 S HN 0.788 nan 8.310 nan 0.000 0.467 6 D N 1.163 121.600 120.400 0.062 0.000 2.117 6 D HA -0.093 4.519 4.640 -0.047 0.000 0.197 6 D C 2.024 178.407 176.300 0.138 0.000 0.987 6 D CA 1.019 55.069 54.000 0.082 0.000 0.829 6 D CB -0.293 40.538 40.800 0.051 0.000 0.961 6 D HN 0.526 nan 8.370 nan 0.000 0.460 7 E N 0.206 120.470 120.200 0.106 0.000 2.031 7 E HA -0.136 4.186 4.350 -0.047 0.000 0.193 7 E C 2.275 178.977 176.600 0.170 0.000 0.994 7 E CA 0.948 57.422 56.400 0.123 0.000 0.800 7 E CB -0.089 29.650 29.700 0.065 0.000 0.752 7 E HN 0.157 nan 8.360 nan 0.000 0.447 8 V N 1.642 121.636 119.914 0.134 0.000 2.427 8 V HA -0.225 3.867 4.120 -0.047 0.000 0.248 8 V C 1.571 177.791 176.094 0.211 0.000 1.051 8 V CA 1.912 64.294 62.300 0.137 0.000 1.048 8 V CB -0.369 31.504 31.823 0.083 0.000 0.666 8 V HN 0.166 nan 8.190 nan 0.000 0.456 9 N N 0.085 118.939 118.700 0.256 0.000 2.069 9 N HA -0.165 4.546 4.740 -0.047 0.000 0.191 9 N C 1.645 177.400 175.510 0.409 0.000 1.031 9 N CA 2.199 55.484 53.050 0.392 0.000 0.852 9 N CB -0.718 37.888 38.487 0.197 0.000 1.018 9 N HN 0.660 nan 8.380 nan 0.000 0.423 10 F N 1.025 121.100 119.950 0.208 0.000 2.102 10 F HA -0.119 4.376 4.527 -0.053 0.000 0.298 10 F C 1.939 177.897 175.800 0.263 0.000 1.105 10 F CA 0.713 58.851 58.000 0.229 0.000 1.239 10 F CB -0.125 38.957 39.000 0.138 0.000 0.991 10 F HN -0.064 nan 8.300 nan 0.000 0.474 11 L N -0.258 121.192 121.223 0.379 0.000 2.013 11 L HA -0.224 4.087 4.340 -0.047 0.000 0.212 11 L C 2.441 179.431 176.870 0.200 0.000 1.073 11 L CA 1.405 56.399 54.840 0.257 0.000 0.753 11 L CB -1.395 40.772 42.059 0.178 0.000 0.890 11 L HN 0.017 nan 8.230 nan 0.000 0.432 12 V N -1.655 118.374 119.914 0.191 0.000 2.307 12 V HA -0.331 3.761 4.120 -0.047 0.000 0.245 12 V C 2.251 178.456 176.094 0.185 0.000 1.045 12 V CA 1.645 64.013 62.300 0.113 0.000 1.024 12 V CB -0.815 30.950 31.823 -0.097 0.000 0.651 12 V HN 0.440 nan 8.190 nan 0.000 0.449 13 Y N 1.387 121.805 120.300 0.196 0.000 2.114 13 Y HA -0.256 4.272 4.550 -0.037 0.000 0.282 13 Y C 2.756 178.655 175.900 -0.001 0.000 1.165 13 Y CA 1.828 60.022 58.100 0.157 0.000 1.148 13 Y CB -0.289 38.158 38.460 -0.021 0.000 0.972 13 Y HN 0.035 nan 8.280 nan 0.000 0.504 14 R N -0.933 119.494 120.500 -0.121 0.000 2.092 14 R HA -0.208 4.104 4.340 -0.047 0.000 0.231 14 R C 2.187 178.456 176.300 -0.051 0.000 1.119 14 R CA 1.595 57.601 56.100 -0.156 0.000 0.970 14 R CB -1.404 28.897 30.300 0.001 0.000 0.864 14 R HN 0.551 nan 8.270 nan 0.000 0.440 15 Y N 1.682 121.955 120.300 -0.044 0.000 2.128 15 Y HA -0.201 4.320 4.550 -0.049 0.000 0.284 15 Y C 2.117 178.018 175.900 0.002 0.000 1.154 15 Y CA 1.592 59.684 58.100 -0.013 0.000 1.149 15 Y CB -0.415 38.054 38.460 0.015 0.000 0.976 15 Y HN -0.076 nan 8.280 nan 0.000 0.505 16 L N -0.134 121.077 121.223 -0.021 0.000 2.093 16 L HA -0.241 4.070 4.340 -0.047 0.000 0.208 16 L C 2.560 179.333 176.870 -0.161 0.000 1.085 16 L CA 1.508 56.351 54.840 0.004 0.000 0.755 16 L CB -0.732 41.392 42.059 0.107 0.000 0.904 16 L HN 0.282 nan 8.230 nan 0.000 0.435 17 Q N 0.185 119.827 119.800 -0.263 0.000 2.020 17 Q HA -0.235 4.077 4.340 -0.047 0.000 0.202 17 Q C 2.146 177.986 176.000 -0.266 0.000 0.982 17 Q CA 1.755 57.384 55.803 -0.290 0.000 0.838 17 Q CB -0.146 28.361 28.738 -0.386 0.000 0.899 17 Q HN 0.542 nan 8.270 nan 0.000 0.423 18 E N 0.137 120.180 120.200 -0.262 0.000 2.204 18 E HA -0.098 4.224 4.350 -0.047 0.000 0.195 18 E C 1.561 177.961 176.600 -0.334 0.000 0.990 18 E CA 1.009 57.266 56.400 -0.238 0.000 0.821 18 E CB 0.133 29.737 29.700 -0.161 0.000 0.750 18 E HN 0.137 nan 8.360 nan 0.000 0.477 19 S N -0.489 114.901 115.700 -0.515 0.000 2.575 19 S HA 0.165 4.607 4.470 -0.047 0.000 0.215 19 S C 1.193 175.311 174.600 -0.802 0.000 0.966 19 S CA 0.363 58.133 58.200 -0.717 0.000 0.911 19 S CB 0.815 63.384 63.200 -1.053 0.000 0.780 19 S HN 0.459 nan 8.310 nan 0.000 0.514 20 G N 1.679 110.164 108.800 -0.524 0.000 2.221 20 G HA2 -0.271 3.661 3.960 -0.047 0.000 0.265 20 G HA3 -0.271 3.661 3.960 -0.047 0.000 0.265 20 G C -0.174 174.482 174.900 -0.405 0.000 1.041 20 G CA -0.279 44.577 45.100 -0.407 0.000 0.807 20 G HN 0.462 nan 8.290 nan 0.000 0.502 21 F N 1.361 121.210 119.950 -0.168 0.000 2.626 21 F HA 0.472 4.969 4.527 -0.050 0.000 0.353 21 F C 1.657 177.394 175.800 -0.105 0.000 1.230 21 F CA -0.179 57.751 58.000 -0.116 0.000 1.298 21 F CB 0.626 39.573 39.000 -0.089 0.000 1.670 21 F HN 0.131 nan 8.300 nan 0.000 0.633 22 S N 0.737 116.411 115.700 -0.042 0.000 2.356 22 S HA -0.196 4.246 4.470 -0.047 0.000 0.223 22 S C 2.229 176.804 174.600 -0.042 0.000 1.032 22 S CA 1.430 59.545 58.200 -0.141 0.000 1.005 22 S CB -0.162 62.817 63.200 -0.367 0.000 0.867 22 S HN 0.564 nan 8.310 nan 0.000 0.449 23 H N 0.586 119.740 119.070 0.141 0.000 2.363 23 H HA 0.139 4.665 4.556 -0.050 0.000 0.301 23 H C 2.616 178.079 175.328 0.224 0.000 1.074 23 H CA 1.460 57.600 56.048 0.154 0.000 1.354 23 H CB -0.781 29.039 29.762 0.097 0.000 1.397 23 H HN 0.363 nan 8.280 nan 0.000 0.516 24 S N 0.817 116.690 115.700 0.288 0.000 2.368 24 S HA -0.066 4.376 4.470 -0.047 0.000 0.224 24 S C 2.493 177.264 174.600 0.285 0.000 1.029 24 S CA 0.789 59.123 58.200 0.225 0.000 0.988 24 S CB -0.269 62.989 63.200 0.097 0.000 0.838 24 S HN 0.524 nan 8.310 nan 0.000 0.462 25 A N 1.507 124.486 122.820 0.265 0.000 1.892 25 A HA -0.159 4.133 4.320 -0.047 0.000 0.218 25 A C 1.907 179.746 177.584 0.425 0.000 1.188 25 A CA 1.822 54.036 52.037 0.294 0.000 0.631 25 A CB -1.033 18.014 19.000 0.077 0.000 0.822 25 A HN 0.499 nan 8.150 nan 0.000 0.447 26 F N 1.376 121.455 119.950 0.216 0.000 2.069 26 F HA -0.191 4.313 4.527 -0.039 0.000 0.298 26 F C 2.499 178.400 175.800 0.168 0.000 1.113 26 F CA 2.545 60.656 58.000 0.186 0.000 1.214 26 F CB -0.834 38.252 39.000 0.143 0.000 0.978 26 F HN 0.217 nan 8.300 nan 0.000 0.474 27 T N 0.608 115.267 114.554 0.175 0.000 2.746 27 T HA -0.225 4.096 4.350 -0.047 0.000 0.267 27 T C 1.686 176.401 174.700 0.024 0.000 1.039 27 T CA 1.685 63.812 62.100 0.044 0.000 1.142 27 T CB -0.804 68.189 68.868 0.209 0.000 0.866 27 T HN 0.363 nan 8.240 nan 0.000 0.444 28 F N 1.986 121.942 119.950 0.008 0.000 2.163 28 F HA 0.149 4.656 4.527 -0.033 0.000 0.297 28 F C 2.413 178.162 175.800 -0.086 0.000 1.094 28 F CA 0.931 58.929 58.000 -0.002 0.000 1.290 28 F CB -0.915 38.137 39.000 0.086 0.000 1.017 28 F HN 0.165 nan 8.300 nan 0.000 0.483 29 G N 1.291 109.992 108.800 -0.166 0.000 2.469 29 G HA2 -0.264 3.668 3.960 -0.047 0.000 0.219 29 G HA3 -0.264 3.668 3.960 -0.047 0.000 0.219 29 G C 1.649 176.279 174.900 -0.450 0.000 1.150 29 G CA 1.306 46.091 45.100 -0.525 0.000 0.763 29 G HN 0.358 nan 8.290 nan 0.000 0.561 30 I N 0.612 120.962 120.570 -0.367 0.000 2.193 30 I HA -0.031 4.110 4.170 -0.047 0.000 0.240 30 I C 2.544 178.511 176.117 -0.251 0.000 1.084 30 I CA 0.939 62.076 61.300 -0.271 0.000 1.365 30 I CB -1.310 36.500 38.000 -0.316 0.000 1.064 30 I HN 0.283 nan 8.210 nan 0.000 0.410 31 E N 0.968 120.979 120.200 -0.314 0.000 2.110 31 E HA -0.185 4.136 4.350 -0.047 0.000 0.193 31 E C 2.026 178.265 176.600 -0.602 0.000 0.988 31 E CA 1.748 57.932 56.400 -0.360 0.000 0.804 31 E CB 0.049 29.645 29.700 -0.174 0.000 0.745 31 E HN 0.483 nan 8.360 nan 0.000 0.458 32 S N -0.447 114.830 115.700 -0.705 0.000 2.593 32 S HA -0.053 4.389 4.470 -0.047 0.000 0.217 32 S C 0.089 174.406 174.600 -0.472 0.000 0.966 32 S CA -0.140 57.643 58.200 -0.694 0.000 0.914 32 S CB -0.070 62.457 63.200 -1.122 0.000 0.776 32 S HN 0.241 nan 8.310 nan 0.000 0.523 33 H N -0.338 118.547 119.070 -0.309 0.000 2.604 33 H HA -0.131 4.412 4.556 -0.023 0.000 0.321 33 H C 0.776 175.966 175.328 -0.229 0.000 1.132 33 H CA 0.702 56.614 56.048 -0.227 0.000 1.129 33 H CB -2.242 27.432 29.762 -0.147 0.000 1.526 33 H HN 0.469 nan 8.280 nan 0.000 0.415 34 I N 0.788 121.209 120.570 -0.247 0.000 2.335 34 I HA -0.270 3.872 4.170 -0.047 0.000 0.251 34 I C 2.329 178.379 176.117 -0.110 0.000 1.129 34 I CA 1.922 63.065 61.300 -0.262 0.000 1.402 34 I CB -0.111 37.511 38.000 -0.631 0.000 1.069 34 I HN 0.546 nan 8.210 nan 0.000 0.424 35 S N -0.975 114.661 115.700 -0.106 0.000 2.469 35 S HA -0.211 4.230 4.470 -0.047 0.000 0.238 35 S C 1.858 176.444 174.600 -0.023 0.000 0.998 35 S CA 0.999 59.172 58.200 -0.047 0.000 0.957 35 S CB -0.360 62.808 63.200 -0.054 0.000 0.764 35 S HN 0.545 nan 8.310 nan 0.000 0.514 36 Q N 1.599 121.384 119.800 -0.025 0.000 2.319 36 Q HA 0.310 4.622 4.340 -0.047 0.000 0.202 36 Q C 0.772 176.770 176.000 -0.004 0.000 0.896 36 Q CA 0.036 55.827 55.803 -0.020 0.000 0.942 36 Q CB 0.629 29.347 28.738 -0.033 0.000 1.083 36 Q HN 0.718 nan 8.270 nan 0.000 0.510 37 S N -0.835 114.872 115.700 0.012 0.000 2.669 37 S HA 0.272 4.713 4.470 -0.047 0.000 0.270 37 S C 0.407 175.010 174.600 0.005 0.000 1.225 37 S CA -0.572 57.642 58.200 0.025 0.000 0.991 37 S CB 0.949 64.195 63.200 0.076 0.000 0.987 37 S HN 0.161 nan 8.310 nan 0.000 0.552 38 N N 0.041 118.726 118.700 -0.025 0.000 2.365 38 N HA 0.406 5.117 4.740 -0.047 0.000 0.257 38 N C -1.366 174.085 175.510 -0.099 0.000 1.287 38 N CA -0.225 52.798 53.050 -0.046 0.000 0.882 38 N CB -0.191 38.276 38.487 -0.033 0.000 1.250 38 N HN 0.644 nan 8.380 nan 0.000 0.507 39 I N 0.574 121.038 120.570 -0.177 0.000 2.359 39 I HA 0.233 4.374 4.170 -0.047 0.000 0.294 39 I C 0.224 176.107 176.117 -0.390 0.000 0.987 39 I CA -0.838 60.247 61.300 -0.359 0.000 1.225 39 I CB 1.110 38.730 38.000 -0.634 0.000 1.366 39 I HN -0.007 nan 8.210 nan 0.000 0.466 40 N N 4.890 123.422 118.700 -0.281 0.000 2.482 40 N HA 0.134 4.846 4.740 -0.047 0.000 0.242 40 N C 1.065 176.454 175.510 -0.201 0.000 1.100 40 N CA 0.039 52.985 53.050 -0.173 0.000 0.946 40 N CB 1.347 39.779 38.487 -0.092 0.000 1.227 40 N HN 0.792 nan 8.380 nan 0.000 0.508 41 G N 1.828 110.546 108.800 -0.137 0.000 2.475 41 G HA2 -0.316 3.616 3.960 -0.047 0.000 0.220 41 G HA3 -0.316 3.616 3.960 -0.047 0.000 0.220 41 G C 1.340 176.315 174.900 0.125 0.000 1.125 41 G CA 1.566 46.734 45.100 0.114 0.000 0.755 41 G HN 0.655 nan 8.290 nan 0.000 0.565 42 T N -0.940 113.656 114.554 0.071 0.000 2.962 42 T HA 0.102 4.423 4.350 -0.047 0.000 0.270 42 T C 2.162 176.883 174.700 0.034 0.000 1.088 42 T CA 0.729 62.864 62.100 0.057 0.000 1.127 42 T CB -0.149 68.743 68.868 0.040 0.000 0.883 42 T HN 0.211 nan 8.240 nan 0.000 0.493 43 L N 0.941 122.169 121.223 0.008 0.000 2.592 43 L HA 0.313 4.625 4.340 -0.047 0.000 0.227 43 L C 0.133 177.009 176.870 0.010 0.000 1.127 43 L CA -0.249 54.590 54.840 -0.001 0.000 0.884 43 L CB 0.384 42.428 42.059 -0.025 0.000 1.065 43 L HN 0.146 nan 8.230 nan 0.000 0.457 44 V N 2.501 122.438 119.914 0.038 0.000 2.385 44 V HA 0.225 4.317 4.120 -0.047 0.000 0.269 44 V C -1.696 174.457 176.094 0.098 0.000 1.043 44 V CA -1.444 60.906 62.300 0.083 0.000 0.906 44 V CB 0.685 32.612 31.823 0.173 0.000 0.995 44 V HN 0.053 nan 8.190 nan 0.000 0.467 45 P HA 0.349 nan 4.420 nan 0.000 0.274 45 P C -2.782 174.561 177.300 0.072 0.000 1.246 45 P CA -1.651 61.486 63.100 0.062 0.000 0.795 45 P CB 0.110 31.839 31.700 0.047 0.000 1.006 46 P HA 0.175 nan 4.420 nan 0.000 0.274 46 P C 0.042 177.376 177.300 0.057 0.000 1.231 46 P CA 0.244 63.373 63.100 0.049 0.000 0.790 46 P CB 0.013 31.729 31.700 0.026 0.000 0.951 47 A N 1.176 124.038 122.820 0.070 0.000 2.860 47 A HA -0.199 4.093 4.320 -0.047 0.000 0.267 47 A C 1.727 179.365 177.584 0.091 0.000 1.421 47 A CA 1.165 53.257 52.037 0.092 0.000 0.831 47 A CB -2.348 16.692 19.000 0.068 0.000 1.041 47 A HN 0.626 nan 8.150 nan 0.000 0.623 48 A N -1.069 121.810 122.820 0.098 0.000 1.908 48 A HA 0.077 4.368 4.320 -0.047 0.000 0.218 48 A C 1.994 179.625 177.584 0.078 0.000 1.181 48 A CA 2.035 54.125 52.037 0.088 0.000 0.627 48 A CB -0.375 18.690 19.000 0.108 0.000 0.818 48 A HN 1.711 nan 8.150 nan 0.000 0.445 49 L N -0.014 121.265 121.223 0.093 0.000 1.994 49 L HA -0.135 4.176 4.340 -0.047 0.000 0.208 49 L C 2.296 179.165 176.870 -0.001 0.000 1.071 49 L CA 1.937 56.801 54.840 0.040 0.000 0.745 49 L CB -0.406 41.665 42.059 0.020 0.000 0.892 49 L HN 0.442 nan 8.230 nan 0.000 0.431 50 I N -0.898 119.686 120.570 0.024 0.000 2.194 50 I HA -0.358 3.783 4.170 -0.047 0.000 0.246 50 I C 2.363 178.492 176.117 0.020 0.000 1.093 50 I CA 1.625 62.935 61.300 0.016 0.000 1.355 50 I CB -0.499 37.547 38.000 0.078 0.000 1.046 50 I HN 0.263 nan 8.210 nan 0.000 0.413 51 S N 0.616 116.336 115.700 0.034 0.000 2.357 51 S HA -0.017 4.424 4.470 -0.047 0.000 0.221 51 S C 1.987 176.601 174.600 0.023 0.000 1.031 51 S CA 1.050 59.269 58.200 0.031 0.000 0.982 51 S CB -0.263 62.959 63.200 0.037 0.000 0.853 51 S HN 0.337 nan 8.310 nan 0.000 0.458 52 I N 0.800 121.381 120.570 0.019 0.000 2.454 52 I HA -0.136 4.006 4.170 -0.047 0.000 0.254 52 I C 2.009 178.127 176.117 0.002 0.000 1.156 52 I CA 0.652 61.958 61.300 0.010 0.000 1.433 52 I CB -0.150 37.855 38.000 0.010 0.000 1.082 52 I HN 0.205 nan 8.210 nan 0.000 0.432 53 L N -0.080 121.141 121.223 -0.004 0.000 2.121 53 L HA -0.092 4.220 4.340 -0.047 0.000 0.200 53 L C 2.314 179.185 176.870 0.000 0.000 1.077 53 L CA 1.538 56.370 54.840 -0.013 0.000 0.766 53 L CB -0.944 41.092 42.059 -0.040 0.000 0.931 53 L HN 0.088 nan 8.230 nan 0.000 0.452 54 Q N 0.303 120.105 119.800 0.004 0.000 2.310 54 Q HA -0.376 3.935 4.340 -0.047 0.000 0.223 54 Q C 2.148 178.168 176.000 0.033 0.000 1.090 54 Q CA 2.802 58.617 55.803 0.020 0.000 0.968 54 Q CB -0.446 28.305 28.738 0.021 0.000 1.059 54 Q HN 0.388 nan 8.270 nan 0.000 0.497 55 K N -1.583 118.839 120.400 0.035 0.000 2.211 55 K HA -0.036 4.255 4.320 -0.047 0.000 0.203 55 K C 1.923 178.570 176.600 0.079 0.000 1.050 55 K CA 0.844 57.165 56.287 0.055 0.000 0.945 55 K CB -0.317 32.209 32.500 0.042 0.000 0.732 55 K HN 0.465 nan 8.250 nan 0.000 0.451 56 G N 1.246 110.075 108.800 0.048 0.000 2.394 56 G HA2 -0.194 3.737 3.960 -0.047 0.000 0.215 56 G HA3 -0.194 3.737 3.960 -0.047 0.000 0.215 56 G C 1.353 176.308 174.900 0.093 0.000 1.165 56 G CA 0.300 45.433 45.100 0.055 0.000 0.784 56 G HN 0.011 nan 8.290 nan 0.000 0.535 57 L N 0.727 121.986 121.223 0.060 0.000 1.994 57 L HA -0.085 4.227 4.340 -0.047 0.000 0.208 57 L C 3.054 179.961 176.870 0.062 0.000 1.071 57 L CA 1.634 56.505 54.840 0.051 0.000 0.745 57 L CB -1.242 40.834 42.059 0.029 0.000 0.892 57 L HN 0.313 nan 8.230 nan 0.000 0.431 58 Q N -2.083 117.756 119.800 0.066 0.000 2.112 58 Q HA -0.289 4.022 4.340 -0.047 0.000 0.206 58 Q C 2.219 178.263 176.000 0.073 0.000 0.987 58 Q CA 2.123 57.961 55.803 0.058 0.000 0.858 58 Q CB -0.463 28.310 28.738 0.058 0.000 0.905 58 Q HN 0.500 nan 8.270 nan 0.000 0.420 59 Y N 0.570 120.871 120.300 0.002 0.000 2.181 59 Y HA -0.259 4.263 4.550 -0.046 0.000 0.288 59 Y C 2.085 177.986 175.900 0.002 0.000 1.146 59 Y CA 1.331 59.432 58.100 0.002 0.000 1.164 59 Y CB -0.050 38.412 38.460 0.003 0.000 0.982 59 Y HN -0.126 nan 8.280 nan 0.000 0.515 60 V N 0.300 120.304 119.914 0.150 0.000 2.343 60 V HA -0.292 3.799 4.120 -0.047 0.000 0.247 60 V C 2.092 178.178 176.094 -0.013 0.000 1.051 60 V CA 2.229 64.570 62.300 0.068 0.000 1.036 60 V CB -0.642 31.230 31.823 0.082 0.000 0.654 60 V HN 0.396 nan 8.190 nan 0.000 0.451 61 E N 0.273 120.467 120.200 -0.009 0.000 2.085 61 E HA -0.234 4.088 4.350 -0.047 0.000 0.194 61 E C 2.292 178.857 176.600 -0.059 0.000 0.994 61 E CA 1.490 57.876 56.400 -0.024 0.000 0.801 61 E CB -0.332 29.362 29.700 -0.010 0.000 0.743 61 E HN 0.617 nan 8.360 nan 0.000 0.453 62 A N 0.981 123.739 122.820 -0.105 0.000 1.929 62 A HA -0.187 4.105 4.320 -0.047 0.000 0.216 62 A C 1.877 179.354 177.584 -0.177 0.000 1.176 62 A CA 1.119 53.069 52.037 -0.146 0.000 0.628 62 A CB -0.279 18.605 19.000 -0.194 0.000 0.816 62 A HN 0.146 nan 8.150 nan 0.000 0.444 63 E N -0.293 119.769 120.200 -0.230 0.000 2.118 63 E HA -0.173 4.149 4.350 -0.047 0.000 0.195 63 E C 1.815 178.365 176.600 -0.084 0.000 0.992 63 E CA 1.244 57.541 56.400 -0.172 0.000 0.804 63 E CB -0.256 29.360 29.700 -0.141 0.000 0.741 63 E HN 0.711 nan 8.360 nan 0.000 0.458 64 I N 0.863 121.396 120.570 -0.062 0.000 2.193 64 I HA -0.254 3.888 4.170 -0.047 0.000 0.240 64 I C 2.725 178.821 176.117 -0.035 0.000 1.084 64 I CA 1.248 62.526 61.300 -0.035 0.000 1.365 64 I CB -0.324 37.663 38.000 -0.023 0.000 1.064 64 I HN 0.110 nan 8.210 nan 0.000 0.410 65 S N 1.758 117.434 115.700 -0.041 0.000 2.419 65 S HA -0.179 4.262 4.470 -0.047 0.000 0.233 65 S C 2.040 176.621 174.600 -0.032 0.000 1.016 65 S CA 1.274 59.454 58.200 -0.033 0.000 0.974 65 S CB -1.076 62.104 63.200 -0.033 0.000 0.786 65 S HN 0.572 nan 8.310 nan 0.000 0.492 66 I N 0.231 120.776 120.570 -0.042 0.000 2.361 66 I HA 0.002 4.144 4.170 -0.047 0.000 0.251 66 I C 1.489 177.594 176.117 -0.020 0.000 1.133 66 I CA 1.634 62.914 61.300 -0.033 0.000 1.413 66 I CB -0.772 37.202 38.000 -0.044 0.000 1.073 66 I HN 0.167 nan 8.210 nan 0.000 0.424 67 N N 0.420 119.108 118.700 -0.019 0.000 2.235 67 N HA 0.018 4.730 4.740 -0.047 0.000 0.209 67 N C 1.502 177.008 175.510 -0.007 0.000 1.122 67 N CA -0.061 52.983 53.050 -0.010 0.000 0.845 67 N CB 0.149 38.631 38.487 -0.008 0.000 1.004 67 N HN 0.453 nan 8.380 nan 0.000 0.499 68 E N 1.041 121.235 120.200 -0.011 0.000 2.106 68 E HA -0.181 4.140 4.350 -0.047 0.000 0.192 68 E C 0.457 177.053 176.600 -0.006 0.000 0.984 68 E CA 1.175 57.570 56.400 -0.009 0.000 0.806 68 E CB 0.269 29.962 29.700 -0.012 0.000 0.750 68 E HN 0.311 nan 8.360 nan 0.000 0.458 69 D N -0.682 119.715 120.400 -0.005 0.000 2.301 69 D HA 0.112 4.723 4.640 -0.047 0.000 0.206 69 D C 1.048 177.347 176.300 -0.002 0.000 0.979 69 D CA 0.981 54.979 54.000 -0.005 0.000 0.874 69 D CB 0.212 41.010 40.800 -0.005 0.000 0.968 69 D HN 0.335 nan 8.370 nan 0.000 0.510 70 G N 0.483 109.286 108.800 0.004 0.000 2.645 70 G HA2 -0.196 3.736 3.960 -0.047 0.000 0.246 70 G HA3 -0.196 3.736 3.960 -0.047 0.000 0.246 70 G C 0.182 175.095 174.900 0.021 0.000 1.322 70 G CA 0.203 45.311 45.100 0.013 0.000 0.898 70 G HN 0.504 nan 8.290 nan 0.000 0.573 71 T N -3.517 111.058 114.554 0.036 0.000 2.916 71 T HA 0.696 5.017 4.350 -0.047 0.000 0.292 71 T C 1.540 176.240 174.700 -0.001 0.000 1.064 71 T CA 0.722 62.854 62.100 0.053 0.000 1.011 71 T CB 1.498 70.454 68.868 0.146 0.000 1.152 71 T HN 2.144 nan 8.240 nan 0.000 0.510 72 V N -0.959 118.900 119.914 -0.092 0.000 3.444 72 V HA 0.248 4.339 4.120 -0.047 0.000 0.271 72 V C 1.091 176.936 176.094 -0.415 0.000 1.188 72 V CA 0.756 62.895 62.300 -0.269 0.000 1.168 72 V CB -1.651 29.956 31.823 -0.360 0.000 0.810 72 V HN 0.764 nan 8.190 nan 0.000 0.500 73 F N 0.101 120.049 119.950 -0.003 0.000 2.695 73 F HA 0.403 4.902 4.527 -0.048 0.000 0.303 73 F C 0.853 176.652 175.800 -0.002 0.000 1.091 73 F CA -1.025 56.974 58.000 -0.002 0.000 1.300 73 F CB -0.155 38.844 39.000 -0.002 0.000 1.071 73 F HN 0.141 nan 8.300 nan 0.000 0.578 74 D N 0.775 121.244 120.400 0.115 0.000 2.443 74 D HA 0.426 5.037 4.640 -0.047 0.000 0.239 74 D C 0.683 177.014 176.300 0.053 0.000 1.136 74 D CA 0.788 54.832 54.000 0.074 0.000 0.879 74 D CB 1.113 41.937 40.800 0.041 0.000 1.195 74 D HN 0.334 nan 8.370 nan 0.000 0.443 75 G N 0.000 108.828 108.800 0.046 0.000 0.000 75 G HA2 0.000 3.932 3.960 -0.047 0.000 0.000 75 G HA3 0.000 3.932 3.960 -0.047 0.000 0.000 75 G CA 0.000 45.120 45.100 0.033 0.000 0.000 75 G HN 0.000 nan 8.290 nan 0.000 0.000