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 2o01_1_N DATA FIRST_RESID 1 DATA SEQUENCE GVIEEYLEKS KTNKELNDKK RLATTGANFA RAYTVEFGSC KFPENFTGCQ DATA SEQUENCE DLAKQKKVPF LSDDLDLECE GKDKYKCGSN VFWKW 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.919 174.900 0.031 0.000 0.946 1 G CA 0.000 45.127 45.100 0.044 0.000 0.502 2 V N 1.657 121.570 119.914 -0.002 0.000 2.557 2 V HA 0.442 4.562 4.120 0.000 0.000 0.301 2 V C 1.527 177.542 176.094 -0.132 0.000 1.026 2 V CA 0.683 62.934 62.300 -0.081 0.000 1.137 2 V CB -0.488 31.254 31.823 -0.135 0.000 0.917 2 V HN 0.969 nan 8.190 nan 0.000 0.484 3 I N -0.471 120.033 120.570 -0.110 0.000 4.899 3 I HA -0.301 3.869 4.170 0.000 0.000 0.039 3 I C 1.515 177.527 176.117 -0.176 0.000 0.638 3 I CA 1.513 62.755 61.300 -0.097 0.000 0.257 3 I CB -1.516 36.446 38.000 -0.065 0.000 0.349 3 I HN 0.778 nan 8.210 nan 0.000 0.151 4 E N 2.099 122.191 120.200 -0.181 0.000 3.623 4 E HA -0.109 4.241 4.350 0.000 0.000 0.458 4 E C 0.614 176.964 176.600 -0.418 0.000 1.508 4 E CA 0.635 56.905 56.400 -0.216 0.000 2.614 4 E CB -0.009 29.598 29.700 -0.156 0.000 0.911 4 E HN 0.355 nan 8.360 nan 0.000 0.525 5 E N -0.185 119.793 120.200 -0.371 0.000 4.472 5 E HA -0.068 4.282 4.350 0.000 0.000 0.578 5 E C -0.036 176.003 176.600 -0.934 0.000 0.804 5 E CA 0.980 57.095 56.400 -0.475 0.000 3.893 5 E CB -0.148 29.456 29.700 -0.159 0.000 2.177 5 E HN 0.410 nan 8.360 nan 0.000 0.334 6 Y N -0.221 120.079 120.300 0.000 0.000 2.542 6 Y HA 0.199 4.749 4.550 -0.000 0.000 0.316 6 Y C -0.127 175.773 175.900 0.000 0.000 1.107 6 Y CA -0.580 57.520 58.100 0.000 0.000 1.233 6 Y CB -0.219 38.241 38.460 0.000 0.000 1.111 6 Y HN 0.345 nan 8.280 nan 0.000 0.613 7 L N 0.870 122.132 121.223 0.065 0.000 4.191 7 L HA -0.337 4.003 4.340 0.000 0.000 0.480 7 L C 0.245 177.149 176.870 0.056 0.000 1.095 7 L CA 1.281 56.145 54.840 0.040 0.000 0.747 7 L CB -1.018 41.063 42.059 0.037 0.000 1.700 7 L HN 0.686 nan 8.230 nan 0.000 0.835 8 E N -1.197 119.042 120.200 0.065 0.000 7.423 8 E HA -0.223 4.127 4.350 0.000 0.000 0.390 8 E C -0.006 176.644 176.600 0.082 0.000 0.628 8 E CA 1.127 57.567 56.400 0.067 0.000 1.042 8 E CB -0.290 29.427 29.700 0.029 0.000 0.940 8 E HN 0.688 nan 8.360 nan 0.000 0.271 9 K N 2.866 123.327 120.400 0.102 0.000 1.978 9 K HA -0.099 4.221 4.320 0.000 0.000 0.214 9 K C 1.750 178.375 176.600 0.042 0.000 1.049 9 K CA 1.643 57.974 56.287 0.073 0.000 0.939 9 K CB -0.576 31.966 32.500 0.072 0.000 0.721 9 K HN 0.567 nan 8.250 nan 0.000 0.441 10 S N 0.704 116.425 115.700 0.035 0.000 2.894 10 S HA -0.021 4.449 4.470 0.000 0.000 0.231 10 S C 1.135 175.747 174.600 0.020 0.000 0.971 10 S CA 0.693 58.907 58.200 0.023 0.000 1.005 10 S CB -0.059 63.152 63.200 0.019 0.000 0.799 10 S HN 0.214 nan 8.310 nan 0.000 0.527 11 K N -1.547 118.868 120.400 0.024 0.000 2.658 11 K HA 0.088 4.408 4.320 0.000 0.000 0.202 11 K C 1.437 178.051 176.600 0.022 0.000 1.563 11 K CA 0.679 56.978 56.287 0.020 0.000 1.129 11 K CB 0.060 32.571 32.500 0.019 0.000 1.507 11 K HN 0.268 nan 8.250 nan 0.000 0.581 12 T N 1.085 115.658 114.554 0.031 0.000 2.755 12 T HA -0.029 4.321 4.350 0.000 0.000 0.251 12 T C 1.225 175.938 174.700 0.021 0.000 1.044 12 T CA 1.086 63.205 62.100 0.031 0.000 1.154 12 T CB -0.356 68.540 68.868 0.048 0.000 0.866 12 T HN 0.154 nan 8.240 nan 0.000 0.416 13 N N 1.222 119.935 118.700 0.021 0.000 2.617 13 N HA 0.014 4.754 4.740 0.000 0.000 0.198 13 N C 1.372 176.888 175.510 0.010 0.000 1.317 13 N CA -0.096 52.960 53.050 0.011 0.000 0.892 13 N CB -0.063 38.429 38.487 0.008 0.000 1.041 13 N HN 0.169 nan 8.380 nan 0.000 0.450 14 K N 1.184 121.591 120.400 0.012 0.000 2.444 14 K HA -0.155 4.165 4.320 0.000 0.000 0.200 14 K C 0.268 176.871 176.600 0.006 0.000 1.045 14 K CA 1.077 57.370 56.287 0.009 0.000 0.934 14 K CB 0.073 32.579 32.500 0.010 0.000 0.756 14 K HN 0.034 nan 8.250 nan 0.000 0.477 15 E N 0.636 120.839 120.200 0.005 0.000 2.705 15 E HA -0.023 4.327 4.350 0.000 0.000 0.272 15 E C -0.053 176.548 176.600 0.002 0.000 1.528 15 E CA 0.015 56.417 56.400 0.003 0.000 1.750 15 E CB -0.229 29.472 29.700 0.002 0.000 1.439 15 E HN 0.151 nan 8.360 nan 0.000 0.449 16 L N 0.705 121.930 121.223 0.003 0.000 2.660 16 L HA 0.071 4.411 4.340 0.000 0.000 0.238 16 L C -0.204 176.667 176.870 0.002 0.000 1.161 16 L CA 0.451 55.292 54.840 0.003 0.000 0.937 16 L CB -0.464 41.597 42.059 0.004 0.000 1.122 16 L HN -0.020 nan 8.230 nan 0.000 0.435 17 N N -1.301 117.400 118.700 0.002 0.000 2.401 17 N HA 0.104 4.844 4.740 0.000 0.000 0.264 17 N C 0.045 175.555 175.510 0.001 0.000 1.238 17 N CA 0.037 53.088 53.050 0.001 0.000 0.889 17 N CB 0.362 38.849 38.487 0.000 0.000 1.196 17 N HN 0.005 nan 8.380 nan 0.000 0.511 18 D N -0.122 120.279 120.400 0.001 0.000 2.501 18 D HA 0.118 4.758 4.640 0.000 0.000 0.226 18 D C 1.061 177.363 176.300 0.003 0.000 1.198 18 D CA 0.273 54.274 54.000 0.002 0.000 0.830 18 D CB 0.438 41.239 40.800 0.002 0.000 1.014 18 D HN 0.303 nan 8.370 nan 0.000 0.496 19 K N -1.994 118.407 120.400 0.002 0.000 3.157 19 K HA 0.158 4.478 4.320 0.000 0.000 0.227 19 K C 1.216 177.817 176.600 0.001 0.000 2.067 19 K CA -0.017 56.271 56.287 0.002 0.000 1.439 19 K CB 0.223 32.724 32.500 0.002 0.000 2.372 19 K HN -0.177 nan 8.250 nan 0.000 0.557 20 K N 0.411 120.812 120.400 0.001 0.000 2.595 20 K HA -0.257 4.063 4.320 0.000 0.000 0.122 20 K C 0.549 177.149 176.600 -0.001 0.000 0.675 20 K CA 2.480 58.767 56.287 0.000 0.000 0.841 20 K CB -0.249 32.251 32.500 -0.000 0.000 0.267 20 K HN 0.268 nan 8.250 nan 0.000 1.062 21 R N 0.609 121.108 120.500 -0.003 0.000 2.629 21 R HA 0.143 4.483 4.340 0.000 0.000 0.386 21 R C 0.435 176.730 176.300 -0.008 0.000 1.071 21 R CA -0.078 56.019 56.100 -0.004 0.000 1.104 21 R CB 0.026 30.324 30.300 -0.004 0.000 1.370 21 R HN 0.336 nan 8.270 nan 0.000 0.574 22 L N 1.483 122.701 121.223 -0.007 0.000 3.062 22 L HA 0.027 4.367 4.340 0.000 0.000 0.264 22 L C 1.451 178.311 176.870 -0.017 0.000 1.242 22 L CA 0.270 55.103 54.840 -0.011 0.000 1.072 22 L CB -0.109 41.945 42.059 -0.007 0.000 1.420 22 L HN 0.092 nan 8.230 nan 0.000 0.412 23 A N -1.611 121.197 122.820 -0.019 0.000 2.263 23 A HA -0.094 4.226 4.320 0.000 0.000 0.205 23 A C 2.099 179.656 177.584 -0.045 0.000 1.226 23 A CA 1.186 53.206 52.037 -0.029 0.000 0.810 23 A CB -0.887 18.100 19.000 -0.021 0.000 0.784 23 A HN 0.611 nan 8.150 nan 0.000 0.486 24 T N -2.032 112.497 114.554 -0.040 0.000 2.867 24 T HA -0.146 4.204 4.350 0.000 0.000 0.268 24 T C 1.705 176.360 174.700 -0.075 0.000 1.057 24 T CA 1.914 63.984 62.100 -0.050 0.000 1.136 24 T CB -0.658 68.189 68.868 -0.034 0.000 0.874 24 T HN 0.614 nan 8.240 nan 0.000 0.466 25 T N -0.157 114.355 114.554 -0.070 0.000 3.523 25 T HA 0.444 4.794 4.350 0.000 0.000 0.216 25 T C 2.201 176.825 174.700 -0.128 0.000 0.922 25 T CA 0.459 62.498 62.100 -0.103 0.000 1.558 25 T CB -1.260 67.583 68.868 -0.041 0.000 1.424 25 T HN 0.301 nan 8.240 nan 0.000 0.452 26 G N 2.608 111.389 108.800 -0.032 0.000 3.051 26 G HA2 -0.269 3.691 3.960 0.000 0.000 0.266 26 G HA3 -0.269 3.691 3.960 0.000 0.000 0.266 26 G C 1.286 176.172 174.900 -0.023 0.000 1.060 26 G CA 1.578 46.694 45.100 0.027 0.000 0.757 26 G HN 1.260 nan 8.290 nan 0.000 0.926 27 A N 0.207 122.999 122.820 -0.046 0.000 2.900 27 A HA 0.382 4.702 4.320 0.000 0.000 0.246 27 A C 1.201 178.721 177.584 -0.107 0.000 1.725 27 A CA 0.802 52.806 52.037 -0.055 0.000 1.400 27 A CB -0.695 18.287 19.000 -0.030 0.000 0.973 27 A HN 0.482 nan 8.150 nan 0.000 0.635 28 N N -1.631 116.934 118.700 -0.226 0.000 2.171 28 N HA 0.304 5.044 4.740 0.000 0.000 0.212 28 N C 0.577 175.879 175.510 -0.347 0.000 1.184 28 N CA 0.196 53.065 53.050 -0.303 0.000 0.888 28 N CB 0.231 38.476 38.487 -0.404 0.000 1.038 28 N HN 0.571 nan 8.380 nan 0.000 0.517 29 F N -0.285 119.627 119.950 -0.063 0.000 2.383 29 F HA 0.349 4.876 4.527 0.000 0.000 0.287 29 F C 1.894 177.634 175.800 -0.101 0.000 1.069 29 F CA -0.081 57.870 58.000 -0.081 0.000 1.402 29 F CB 0.265 39.187 39.000 -0.131 0.000 1.116 29 F HN -0.017 nan 8.300 nan 0.000 0.549 30 A N -0.047 122.776 122.820 0.004 0.000 2.359 30 A HA 0.211 4.531 4.320 0.000 0.000 0.240 30 A C 1.589 179.245 177.584 0.120 0.000 1.306 30 A CA 0.201 52.218 52.037 -0.033 0.000 0.898 30 A CB -0.565 18.324 19.000 -0.186 0.000 0.956 30 A HN 0.315 nan 8.150 nan 0.000 0.497 31 R N -1.589 118.965 120.500 0.091 0.000 2.257 31 R HA 0.254 4.594 4.340 0.000 0.000 0.195 31 R C 1.995 178.346 176.300 0.086 0.000 0.921 31 R CA 0.915 57.061 56.100 0.077 0.000 1.069 31 R CB 0.077 30.392 30.300 0.026 0.000 1.115 31 R HN 0.364 nan 8.270 nan 0.000 0.571 32 A N -0.092 122.789 122.820 0.103 0.000 2.167 32 A HA -0.066 4.254 4.320 0.000 0.000 0.214 32 A C 1.504 179.200 177.584 0.188 0.000 1.151 32 A CA 0.482 52.586 52.037 0.112 0.000 0.735 32 A CB -0.643 18.434 19.000 0.128 0.000 0.802 32 A HN 0.434 nan 8.150 nan 0.000 0.467 33 Y N -0.164 120.172 120.300 0.060 0.000 2.228 33 Y HA -0.250 4.300 4.550 0.000 0.000 0.285 33 Y C 2.633 178.546 175.900 0.020 0.000 1.178 33 Y CA 1.466 59.597 58.100 0.052 0.000 1.202 33 Y CB 0.233 38.725 38.460 0.054 0.000 0.974 33 Y HN 0.398 nan 8.280 nan 0.000 0.527 34 T N -0.864 113.746 114.554 0.094 0.000 3.069 34 T HA 0.089 4.439 4.350 0.000 0.000 0.252 34 T C 0.173 174.821 174.700 -0.087 0.000 1.053 34 T CA -0.073 62.014 62.100 -0.022 0.000 0.964 34 T CB -0.497 68.363 68.868 -0.013 0.000 1.005 34 T HN -0.048 nan 8.240 nan 0.000 0.532 35 V N 3.711 123.562 119.914 -0.106 0.000 2.568 35 V HA 0.060 4.180 4.120 0.000 0.000 0.270 35 V C 0.577 176.216 176.094 -0.759 0.000 0.963 35 V CA 0.513 62.633 62.300 -0.299 0.000 1.161 35 V CB -1.735 29.969 31.823 -0.198 0.000 0.969 35 V HN 0.763 nan 8.190 nan 0.000 0.464 36 E N 3.596 123.447 120.200 -0.582 0.000 4.986 36 E HA -0.231 4.120 4.350 0.000 0.000 0.189 36 E C -0.746 175.619 176.600 -0.392 0.000 1.463 36 E CA 1.421 57.429 56.400 -0.654 0.000 2.419 36 E CB -0.451 28.655 29.700 -0.989 0.000 2.049 36 E HN 0.489 nan 8.360 nan 0.000 0.476 37 F N -0.192 119.861 119.950 0.171 0.000 2.499 37 F HA 0.602 5.129 4.527 0.000 0.000 0.333 37 F C 1.167 177.040 175.800 0.121 0.000 1.138 37 F CA 0.537 58.613 58.000 0.128 0.000 0.945 37 F CB 2.062 41.130 39.000 0.114 0.000 1.181 37 F HN 0.643 nan 8.300 nan 0.000 0.435 38 G N 1.365 110.289 108.800 0.206 0.000 2.705 38 G HA2 -0.100 3.860 3.960 0.000 0.000 0.193 38 G HA3 -0.100 3.860 3.960 0.000 0.000 0.193 38 G C -0.363 174.587 174.900 0.083 0.000 1.015 38 G CA -0.057 45.123 45.100 0.133 0.000 0.743 38 G HN 0.726 nan 8.290 nan 0.000 0.476 39 S N -0.186 115.553 115.700 0.066 0.000 2.503 39 S HA 0.815 5.285 4.470 0.000 0.000 0.301 39 S C 0.332 174.966 174.600 0.056 0.000 1.087 39 S CA -0.167 58.068 58.200 0.058 0.000 1.042 39 S CB 2.418 65.609 63.200 -0.015 0.000 1.043 39 S HN 0.617 nan 8.310 nan 0.000 0.489 40 C N 1.487 120.831 119.300 0.073 0.000 2.769 40 C HA 0.552 5.012 4.460 0.000 0.000 0.086 40 C C 1.418 176.532 174.990 0.206 0.000 2.496 40 C CA -0.679 58.397 59.018 0.098 0.000 1.923 40 C CB -0.913 26.855 27.740 0.048 0.000 2.940 40 C HN 1.060 nan 8.230 nan 0.000 0.347 41 K N -0.319 120.215 120.400 0.223 0.000 2.647 41 K HA -0.276 4.044 4.320 0.000 0.000 0.113 41 K C 0.650 177.353 176.600 0.171 0.000 1.099 41 K CA 1.666 58.038 56.287 0.142 0.000 0.827 41 K CB -0.867 31.632 32.500 -0.002 0.000 0.418 41 K HN 0.559 nan 8.250 nan 0.000 1.074 42 F N -0.022 119.830 119.950 -0.163 0.000 1.403 42 F HA -0.358 4.169 4.527 0.000 0.000 0.067 42 F C -1.568 174.249 175.800 0.029 0.000 0.141 42 F CA 1.214 59.164 58.000 -0.084 0.000 0.289 42 F CB -0.567 38.405 39.000 -0.046 0.000 0.714 42 F HN 0.416 nan 8.300 nan 0.000 0.666 43 P HA -0.015 nan 4.420 nan 0.000 0.234 43 P C -0.645 176.240 177.300 -0.692 0.000 1.175 43 P CA 1.573 63.876 63.100 -1.328 0.000 0.801 43 P CB 0.105 31.250 31.700 -0.926 0.000 0.891 44 E N -0.126 119.909 120.200 -0.276 0.000 2.386 44 E HA -0.188 4.162 4.350 0.000 0.000 0.263 44 E C -0.923 175.700 176.600 0.038 0.000 1.080 44 E CA 0.186 56.520 56.400 -0.111 0.000 0.761 44 E CB -2.095 27.535 29.700 -0.117 0.000 1.311 44 E HN 0.333 nan 8.360 nan 0.000 0.396 45 N N -0.930 117.868 118.700 0.164 0.000 6.603 45 N HA -0.023 4.717 4.740 0.000 0.000 0.140 45 N C -0.805 174.900 175.510 0.325 0.000 0.968 45 N CA -0.120 53.040 53.050 0.183 0.000 0.955 45 N CB -0.032 38.448 38.487 -0.012 0.000 1.590 45 N HN 0.131 nan 8.380 nan 0.000 0.786 46 F N 2.189 122.143 119.950 0.007 0.000 2.913 46 F HA 0.215 4.742 4.527 0.000 0.000 0.293 46 F C 0.908 176.691 175.800 -0.028 0.000 1.223 46 F CA 0.286 58.280 58.000 -0.010 0.000 1.393 46 F CB 0.331 39.344 39.000 0.022 0.000 1.102 46 F HN 0.511 nan 8.300 nan 0.000 0.524 47 T N 0.017 114.630 114.554 0.099 0.000 0.542 47 T HA -0.026 4.324 4.350 0.000 0.000 0.774 47 T C -0.473 174.245 174.700 0.030 0.000 0.992 47 T CA 0.083 62.194 62.100 0.018 0.000 4.076 47 T CB -0.520 68.320 68.868 -0.045 0.000 2.302 47 T HN 0.707 nan 8.240 nan 0.000 0.398 48 G N 2.359 111.166 108.800 0.012 0.000 2.704 48 G HA2 0.596 4.556 3.960 0.000 0.000 0.280 48 G HA3 0.596 4.556 3.960 0.000 0.000 0.280 48 G C 0.985 175.884 174.900 -0.002 0.000 1.499 48 G CA 0.826 45.924 45.100 -0.003 0.000 1.146 48 G HN 2.415 nan 8.290 nan 0.000 0.558 49 C N 1.774 121.072 119.300 -0.003 0.000 5.885 49 C HA -0.224 4.236 4.460 0.000 0.000 0.328 49 C C 0.426 175.406 174.990 -0.016 0.000 2.433 49 C CA 2.292 61.307 59.018 -0.005 0.000 2.197 49 C CB -1.553 26.192 27.740 0.008 0.000 3.236 49 C HN 0.914 nan 8.230 nan 0.000 0.260 50 Q N -0.192 119.592 119.800 -0.026 0.000 2.605 50 Q HA 0.586 4.926 4.340 0.000 0.000 0.296 50 Q C 0.026 176.003 176.000 -0.039 0.000 1.056 50 Q CA 0.343 56.118 55.803 -0.047 0.000 0.778 50 Q CB 2.062 30.741 28.738 -0.098 0.000 1.497 50 Q HN 0.733 nan 8.270 nan 0.000 0.443 51 D N -1.111 119.264 120.400 -0.041 0.000 1.262 51 D HA -0.024 4.616 4.640 0.000 0.000 0.732 51 D C -1.206 175.079 176.300 -0.026 0.000 0.888 51 D CA 0.051 54.032 54.000 -0.032 0.000 0.984 51 D CB 0.012 40.802 40.800 -0.016 0.000 2.704 51 D HN 0.434 nan 8.370 nan 0.000 0.290 52 L N 0.423 121.648 121.223 0.003 0.000 2.895 52 L HA 0.137 4.477 4.340 0.000 0.000 0.661 52 L C 0.176 177.048 176.870 0.002 0.000 1.020 52 L CA 0.211 55.063 54.840 0.020 0.000 1.342 52 L CB -2.166 39.896 42.059 0.005 0.000 1.851 52 L HN 1.041 nan 8.230 nan 0.000 0.881 53 A N 1.843 124.699 122.820 0.061 0.000 6.137 53 A HA 0.034 4.354 4.320 0.000 0.000 0.222 53 A C 0.242 177.843 177.584 0.028 0.000 2.471 53 A CA 0.263 52.341 52.037 0.068 0.000 0.679 53 A CB -0.578 18.431 19.000 0.015 0.000 0.895 53 A HN 1.329 nan 8.150 nan 0.000 0.338 54 K N 0.681 121.096 120.400 0.025 0.000 2.258 54 K HA -0.067 4.253 4.320 0.000 0.000 0.266 54 K C 0.710 177.265 176.600 -0.076 0.000 1.204 54 K CA 1.509 57.839 56.287 0.071 0.000 1.206 54 K CB -0.473 32.110 32.500 0.138 0.000 0.854 54 K HN 1.123 nan 8.250 nan 0.000 0.453 55 Q N 1.846 121.664 119.800 0.030 0.000 2.263 55 Q HA 0.055 4.395 4.340 0.000 0.000 0.196 55 Q C -0.051 176.044 176.000 0.159 0.000 0.965 55 Q CA -0.368 55.539 55.803 0.173 0.000 0.851 55 Q CB -0.138 28.741 28.738 0.236 0.000 0.948 55 Q HN 0.395 nan 8.270 nan 0.000 0.516 56 K N 0.313 120.750 120.400 0.062 0.000 2.326 56 K HA -0.300 4.020 4.320 0.000 0.000 0.145 56 K C 0.812 177.439 176.600 0.046 0.000 1.453 56 K CA 2.099 58.397 56.287 0.019 0.000 0.694 56 K CB -0.485 31.983 32.500 -0.054 0.000 0.547 56 K HN 0.205 nan 8.250 nan 0.000 0.982 57 K N -0.656 119.675 120.400 -0.115 0.000 2.274 57 K HA 0.185 4.505 4.320 0.000 0.000 0.219 57 K C 1.262 177.828 176.600 -0.057 0.000 1.058 57 K CA 0.805 57.036 56.287 -0.094 0.000 0.920 57 K CB 0.123 32.545 32.500 -0.129 0.000 1.124 57 K HN 0.393 nan 8.250 nan 0.000 0.464 58 V N -1.745 117.675 119.914 -0.823 0.000 6.828 58 V HA 0.466 4.586 4.120 0.000 0.000 0.202 58 V C -1.974 173.976 176.094 -0.238 0.000 1.630 58 V CA -0.605 61.298 62.300 -0.661 0.000 0.797 58 V CB -1.064 30.177 31.823 -0.971 0.000 1.738 58 V HN 0.441 nan 8.190 nan 0.000 0.341 59 P HA -0.274 nan 4.420 nan 0.000 0.299 59 P C 0.005 177.592 177.300 0.478 0.000 1.968 59 P CA 2.250 65.365 63.100 0.026 0.000 1.764 59 P CB -1.214 30.520 31.700 0.058 0.000 0.241 60 F N -3.405 116.549 119.950 0.006 0.000 3.196 60 F HA 0.594 5.121 4.527 0.000 0.000 0.379 60 F C 0.963 176.766 175.800 0.005 0.000 1.175 60 F CA -0.125 57.878 58.000 0.004 0.000 0.940 60 F CB 0.558 39.560 39.000 0.003 0.000 1.548 60 F HN 0.610 nan 8.300 nan 0.000 0.508 61 L N -0.054 121.091 121.223 -0.131 0.000 4.488 61 L HA 0.276 4.617 4.340 0.000 0.000 0.121 61 L C -1.464 175.233 176.870 -0.288 0.000 1.006 61 L CA 0.281 54.999 54.840 -0.203 0.000 1.143 61 L CB -0.499 41.522 42.059 -0.064 0.000 2.165 61 L HN 0.096 nan 8.230 nan 0.000 0.698 62 S N -1.411 114.084 115.700 -0.341 0.000 2.685 62 S HA 0.712 5.182 4.470 0.000 0.000 0.282 62 S C -0.942 173.546 174.600 -0.187 0.000 1.159 62 S CA 0.214 58.215 58.200 -0.331 0.000 0.833 62 S CB 1.554 64.405 63.200 -0.583 0.000 1.151 62 S HN 0.715 nan 8.310 nan 0.000 0.485 63 D N 0.849 121.168 120.400 -0.134 0.000 2.626 63 D HA 0.402 5.042 4.640 0.000 0.000 0.260 63 D C -0.612 175.645 176.300 -0.071 0.000 1.281 63 D CA -0.008 53.943 54.000 -0.081 0.000 1.098 63 D CB 0.080 40.849 40.800 -0.052 0.000 0.923 63 D HN 0.510 nan 8.370 nan 0.000 0.233 64 D N -1.376 118.996 120.400 -0.048 0.000 2.566 64 D HA 0.402 5.042 4.640 0.000 0.000 0.254 64 D C -1.028 175.261 176.300 -0.019 0.000 1.090 64 D CA -0.744 53.237 54.000 -0.032 0.000 1.034 64 D CB 1.308 42.093 40.800 -0.025 0.000 1.434 64 D HN 0.173 nan 8.370 nan 0.000 0.509 65 L N 2.652 123.868 121.223 -0.011 0.000 2.869 65 L HA -0.161 4.179 4.340 0.000 0.000 0.656 65 L C -0.280 176.586 176.870 -0.006 0.000 1.328 65 L CA 0.772 55.610 54.840 -0.004 0.000 1.185 65 L CB -2.018 40.040 42.059 -0.001 0.000 1.974 65 L HN 0.851 nan 8.230 nan 0.000 0.851 66 D N 0.280 120.676 120.400 -0.007 0.000 4.207 66 D HA -0.273 4.367 4.640 0.000 0.000 0.160 66 D C 0.996 177.289 176.300 -0.012 0.000 0.724 66 D CA 2.911 56.905 54.000 -0.010 0.000 1.104 66 D CB -0.591 40.200 40.800 -0.014 0.000 0.509 66 D HN 0.971 nan 8.370 nan 0.000 0.475 67 L N -3.887 117.328 121.223 -0.013 0.000 3.080 67 L HA 0.324 4.664 4.340 0.000 0.000 0.233 67 L C -1.421 175.442 176.870 -0.012 0.000 1.166 67 L CA -0.603 54.230 54.840 -0.012 0.000 1.092 67 L CB -0.237 41.815 42.059 -0.012 0.000 1.278 67 L HN 0.199 nan 8.230 nan 0.000 0.668 68 E N 1.513 121.706 120.200 -0.013 0.000 2.238 68 E HA 0.796 5.146 4.350 0.000 0.000 0.267 68 E C -1.020 175.568 176.600 -0.021 0.000 0.887 68 E CA -0.763 55.627 56.400 -0.017 0.000 0.769 68 E CB 2.738 32.432 29.700 -0.010 0.000 1.187 68 E HN 0.584 nan 8.360 nan 0.000 0.416 69 C N 1.368 120.647 119.300 -0.036 0.000 2.620 69 C HA 0.493 4.953 4.460 0.000 0.000 0.356 69 C C -0.209 174.708 174.990 -0.122 0.000 1.082 69 C CA -1.045 57.937 59.018 -0.061 0.000 1.293 69 C CB 0.540 28.251 27.740 -0.047 0.000 1.836 69 C HN 0.674 nan 8.230 nan 0.000 0.453 70 E N 1.690 121.821 120.200 -0.115 0.000 3.786 70 E HA 0.518 4.869 4.350 0.000 0.000 0.215 70 E C 0.213 176.728 176.600 -0.141 0.000 1.188 70 E CA -0.030 56.278 56.400 -0.155 0.000 1.248 70 E CB 0.477 30.133 29.700 -0.074 0.000 1.260 70 E HN 1.050 nan 8.360 nan 0.000 0.426 71 G N 1.224 109.902 108.800 -0.203 0.000 2.454 71 G HA2 0.569 4.529 3.960 0.000 0.000 0.329 71 G HA3 0.569 4.529 3.960 0.000 0.000 0.329 71 G C -0.196 174.493 174.900 -0.351 0.000 1.177 71 G CA -0.365 44.314 45.100 -0.702 0.000 0.951 71 G HN 0.273 nan 8.290 nan 0.000 0.485 72 K N -0.665 119.483 120.400 -0.419 0.000 2.045 72 K HA -0.096 4.224 4.320 0.000 0.000 0.109 72 K C 0.243 176.836 176.600 -0.013 0.000 1.348 72 K CA 1.123 57.399 56.287 -0.017 0.000 0.427 72 K CB -1.453 31.113 32.500 0.110 0.000 3.319 72 K HN 0.470 nan 8.250 nan 0.000 0.696 73 D N 2.827 123.184 120.400 -0.072 0.000 2.378 73 D HA -0.089 4.551 4.640 0.000 0.000 0.227 73 D C -0.284 176.076 176.300 0.101 0.000 1.012 73 D CA 1.060 55.064 54.000 0.007 0.000 0.905 73 D CB -0.125 40.669 40.800 -0.011 0.000 0.895 73 D HN 0.637 nan 8.370 nan 0.000 0.532 74 K N -1.855 118.621 120.400 0.127 0.000 3.948 74 K HA -0.237 4.083 4.320 0.000 0.000 0.640 74 K C -0.711 176.098 176.600 0.348 0.000 1.147 74 K CA 0.054 56.474 56.287 0.222 0.000 1.199 74 K CB -2.326 30.388 32.500 0.356 0.000 2.043 74 K HN 0.098 nan 8.250 nan 0.000 0.370 75 Y N 3.369 123.682 120.300 0.022 0.000 2.109 75 Y HA -0.011 4.539 4.550 0.000 0.000 0.285 75 Y C 0.825 176.739 175.900 0.023 0.000 1.131 75 Y CA 2.259 60.334 58.100 -0.042 0.000 1.121 75 Y CB 0.259 38.647 38.460 -0.121 0.000 0.987 75 Y HN 0.720 nan 8.280 nan 0.000 0.495 76 K N -3.629 116.578 120.400 -0.322 0.000 2.670 76 K HA 0.545 4.865 4.320 0.000 0.000 0.289 76 K C -0.750 175.797 176.600 -0.088 0.000 1.045 76 K CA -0.247 55.779 56.287 -0.434 0.000 0.834 76 K CB 1.458 33.358 32.500 -0.999 0.000 1.531 76 K HN 0.194 nan 8.250 nan 0.000 0.376 77 C N -1.659 117.619 119.300 -0.037 0.000 2.587 77 C HA 0.383 4.843 4.460 0.000 0.000 0.226 77 C C 0.235 175.302 174.990 0.129 0.000 3.637 77 C CA 0.023 59.117 59.018 0.127 0.000 1.032 77 C CB -1.325 26.621 27.740 0.344 0.000 3.362 77 C HN 1.586 nan 8.230 nan 0.000 0.364 78 G N -0.220 108.693 108.800 0.188 0.000 2.352 78 G HA2 0.544 4.504 3.960 0.000 0.000 0.305 78 G HA3 0.544 4.504 3.960 0.000 0.000 0.305 78 G C -0.662 174.365 174.900 0.212 0.000 1.537 78 G CA 0.856 46.138 45.100 0.304 0.000 0.959 78 G HN 1.919 nan 8.290 nan 0.000 0.668 79 S N -0.015 115.764 115.700 0.131 0.000 2.828 79 S HA 0.353 4.823 4.470 0.000 0.000 0.240 79 S C -0.183 173.690 174.600 -1.211 0.000 0.912 79 S CA -0.275 57.711 58.200 -0.357 0.000 1.100 79 S CB -0.222 62.948 63.200 -0.049 0.000 1.271 79 S HN 0.650 nan 8.310 nan 0.000 0.476 80 N N 1.315 119.455 118.700 -0.933 0.000 2.628 80 N HA 0.325 5.065 4.740 0.000 0.000 0.299 80 N C 0.308 175.953 175.510 0.225 0.000 1.834 80 N CA 0.167 53.103 53.050 -0.189 0.000 0.871 80 N CB 1.301 39.764 38.487 -0.041 0.000 1.377 80 N HN 0.365 nan 8.380 nan 0.000 0.493 81 V N -1.766 118.519 119.914 0.619 0.000 4.454 81 V HA 0.526 4.646 4.120 0.000 0.000 0.159 81 V C -0.191 176.722 176.094 1.366 0.000 1.262 81 V CA -0.024 62.857 62.300 0.969 0.000 1.223 81 V CB 0.042 32.364 31.823 0.831 0.000 1.452 81 V HN 0.044 nan 8.190 nan 0.000 0.595 82 F N 1.052 121.256 119.950 0.423 0.000 2.496 82 F HA 0.668 5.195 4.527 0.000 0.000 0.341 82 F C 0.321 176.213 175.800 0.152 0.000 1.134 82 F CA -0.466 57.761 58.000 0.379 0.000 0.968 82 F CB 1.780 40.911 39.000 0.218 0.000 1.205 82 F HN 0.600 nan 8.300 nan 0.000 0.436 83 W N 2.503 123.915 121.300 0.187 0.000 0.225 83 W HA -0.153 4.508 4.660 0.000 0.000 0.213 83 W C -0.782 175.858 176.519 0.201 0.000 0.913 83 W CA -0.142 57.335 57.345 0.221 0.000 0.323 83 W CB -1.596 27.949 29.460 0.142 0.000 1.902 83 W HN 1.015 nan 8.180 nan 0.000 0.688 84 K N 0.633 121.299 120.400 0.444 0.000 6.128 84 K HA -0.186 4.134 4.320 0.000 0.000 0.646 84 K C -0.744 176.064 176.600 0.346 0.000 2.516 84 K CA 1.105 57.588 56.287 0.326 0.000 1.948 84 K CB -1.583 31.054 32.500 0.227 0.000 2.706 84 K HN 0.576 nan 8.250 nan 0.000 0.158 85 W N 0.000 121.362 121.300 0.104 0.000 2.388 85 W HA 0.000 4.660 4.660 0.000 0.000 0.303 85 W CA 0.000 57.383 57.345 0.064 0.000 1.226 85 W CB 0.000 29.478 29.460 0.029 0.000 1.126 85 W HN 0.000 nan 8.180 nan 0.000 0.535