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 1ujz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELKNSISDY TEAEFVQLLK EIEKENVAAT DDVLYVLLEH FVKITEHPDG DATA SEQUENCE TDLIYYPSDN RDDSPEGIVK EIKEWRAANG KPGFKQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 E N 2.223 122.428 120.200 0.009 0.000 2.109 2 E HA 0.576 4.925 4.350 -0.000 0.000 0.278 2 E C -1.382 175.221 176.600 0.004 0.000 0.954 2 E CA -0.287 56.110 56.400 -0.006 0.000 0.779 2 E CB 1.677 31.372 29.700 -0.010 0.000 1.093 2 E HN 0.542 nan 8.360 nan 0.000 0.401 3 L N 4.141 125.332 121.223 -0.054 0.000 2.261 3 L HA 0.231 4.571 4.340 -0.000 0.000 0.289 3 L C 0.747 177.625 176.870 0.012 0.000 1.059 3 L CA -0.692 54.076 54.840 -0.120 0.000 0.816 3 L CB 0.314 42.051 42.059 -0.535 0.000 1.191 3 L HN 0.050 nan 8.230 nan 0.000 0.431 4 K N 2.620 123.080 120.400 0.100 0.000 2.180 4 K HA 0.089 4.409 4.320 -0.000 0.000 0.251 4 K C 0.930 177.705 176.600 0.292 0.000 1.014 4 K CA -0.308 55.980 56.287 0.001 0.000 0.913 4 K CB 0.683 32.904 32.500 -0.465 0.000 1.008 4 K HN 0.575 nan 8.250 nan 0.000 0.490 5 N N -0.781 118.016 118.700 0.162 0.000 2.415 5 N HA -0.090 4.650 4.740 -0.000 0.000 0.176 5 N C 0.197 175.791 175.510 0.141 0.000 1.042 5 N CA 0.128 53.285 53.050 0.178 0.000 0.902 5 N CB 0.429 38.975 38.487 0.098 0.000 0.986 5 N HN 0.326 nan 8.380 nan 0.000 0.447 6 S N -0.444 115.336 115.700 0.133 0.000 2.570 6 S HA 0.359 4.829 4.470 -0.000 0.000 0.286 6 S C 0.633 175.363 174.600 0.218 0.000 1.099 6 S CA -0.889 57.380 58.200 0.115 0.000 0.913 6 S CB 1.296 64.528 63.200 0.054 0.000 1.085 6 S HN 0.078 nan 8.310 nan 0.000 0.480 7 I N 3.168 123.824 120.570 0.144 0.000 2.454 7 I HA -0.059 4.110 4.170 -0.000 0.000 0.254 7 I C 1.513 177.716 176.117 0.143 0.000 1.156 7 I CA 1.588 62.974 61.300 0.144 0.000 1.433 7 I CB -0.877 36.991 38.000 -0.220 0.000 1.082 7 I HN 0.687 nan 8.210 nan 0.000 0.432 8 S N 0.844 116.579 115.700 0.059 0.000 2.474 8 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 8 S C 1.275 175.931 174.600 0.094 0.000 0.997 8 S CA 0.911 59.143 58.200 0.053 0.000 0.949 8 S CB -0.236 62.972 63.200 0.014 0.000 0.766 8 S HN 0.531 nan 8.310 nan 0.000 0.517 9 D N -0.271 120.185 120.400 0.093 0.000 2.348 9 D HA 0.071 4.711 4.640 -0.000 0.000 0.211 9 D C -0.443 175.849 176.300 -0.013 0.000 0.998 9 D CA 0.451 54.447 54.000 -0.006 0.000 0.873 9 D CB 0.157 40.887 40.800 -0.116 0.000 0.925 9 D HN 0.380 nan 8.370 nan 0.000 0.524 10 Y N 1.155 121.582 120.300 0.211 0.000 2.330 10 Y HA 0.179 4.729 4.550 -0.000 0.000 0.336 10 Y C 1.251 177.329 175.900 0.296 0.000 1.036 10 Y CA -0.888 57.384 58.100 0.287 0.000 1.125 10 Y CB 1.137 39.876 38.460 0.465 0.000 1.194 10 Y HN -0.253 nan 8.280 nan 0.000 0.469 11 T N -1.447 113.315 114.554 0.347 0.000 2.788 11 T HA 0.160 4.509 4.350 -0.000 0.000 0.287 11 T C 0.978 175.740 174.700 0.104 0.000 1.007 11 T CA -0.599 61.626 62.100 0.209 0.000 1.005 11 T CB 0.959 69.901 68.868 0.124 0.000 1.012 11 T HN 0.755 nan 8.240 nan 0.000 0.530 12 E N 0.553 120.701 120.200 -0.088 0.000 2.077 12 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 12 E C 2.480 178.994 176.600 -0.144 0.000 0.989 12 E CA 1.118 57.287 56.400 -0.385 0.000 0.800 12 E CB -0.424 29.076 29.700 -0.333 0.000 0.746 12 E HN 0.804 nan 8.360 nan 0.000 0.452 13 A N 1.421 124.220 122.820 -0.034 0.000 1.933 13 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 13 A C 1.893 179.508 177.584 0.053 0.000 1.175 13 A CA 1.477 53.517 52.037 0.006 0.000 0.628 13 A CB -0.385 18.625 19.000 0.017 0.000 0.814 13 A HN 0.180 nan 8.150 nan 0.000 0.444 14 E N -1.733 118.541 120.200 0.124 0.000 2.150 14 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 14 E C 1.660 178.397 176.600 0.229 0.000 0.985 14 E CA 0.984 57.516 56.400 0.219 0.000 0.814 14 E CB -0.195 29.715 29.700 0.350 0.000 0.752 14 E HN 0.705 nan 8.360 nan 0.000 0.466 15 F N 0.672 120.624 119.950 0.004 0.000 2.259 15 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 15 F C 1.997 177.740 175.800 -0.096 0.000 1.088 15 F CA 0.740 58.647 58.000 -0.154 0.000 1.358 15 F CB 0.061 38.910 39.000 -0.252 0.000 1.040 15 F HN -0.199 nan 8.300 nan 0.000 0.505 16 V N 0.197 120.111 119.914 -0.000 0.000 2.490 16 V HA -0.311 3.808 4.120 -0.000 0.000 0.250 16 V C 2.152 178.191 176.094 -0.092 0.000 1.061 16 V CA 2.080 64.350 62.300 -0.049 0.000 1.064 16 V CB -0.723 31.090 31.823 -0.018 0.000 0.670 16 V HN 0.380 nan 8.190 nan 0.000 0.461 17 Q N -0.717 119.051 119.800 -0.054 0.000 2.224 17 Q HA -0.185 4.155 4.340 -0.000 0.000 0.203 17 Q C 2.212 178.163 176.000 -0.082 0.000 0.970 17 Q CA 1.417 57.195 55.803 -0.041 0.000 0.865 17 Q CB -0.231 28.515 28.738 0.013 0.000 0.922 17 Q HN 0.562 nan 8.270 nan 0.000 0.445 18 L N 0.249 121.376 121.223 -0.159 0.000 2.109 18 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 18 L C 1.806 178.531 176.870 -0.242 0.000 1.086 18 L CA 1.468 56.184 54.840 -0.206 0.000 0.760 18 L CB -0.254 41.581 42.059 -0.373 0.000 0.910 18 L HN 0.166 nan 8.230 nan 0.000 0.437 19 L N -0.515 120.520 121.223 -0.313 0.000 2.046 19 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 19 L C 2.525 179.289 176.870 -0.177 0.000 1.077 19 L CA 0.972 55.654 54.840 -0.264 0.000 0.747 19 L CB -0.713 41.212 42.059 -0.222 0.000 0.896 19 L HN 0.210 nan 8.230 nan 0.000 0.432 20 K N -0.162 120.160 120.400 -0.130 0.000 2.148 20 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 20 K C 1.943 178.495 176.600 -0.080 0.000 1.050 20 K CA 0.933 57.165 56.287 -0.092 0.000 0.942 20 K CB -0.209 32.252 32.500 -0.066 0.000 0.724 20 K HN 0.144 nan 8.250 nan 0.000 0.446 21 E N 1.252 121.404 120.200 -0.079 0.000 2.077 21 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 21 E C 1.905 178.470 176.600 -0.058 0.000 0.989 21 E CA 0.900 57.267 56.400 -0.056 0.000 0.800 21 E CB -0.194 29.479 29.700 -0.045 0.000 0.746 21 E HN 0.253 nan 8.360 nan 0.000 0.452 22 I N 0.510 121.028 120.570 -0.087 0.000 2.252 22 I HA -0.227 3.942 4.170 -0.000 0.000 0.245 22 I C 2.191 178.264 176.117 -0.074 0.000 1.102 22 I CA 1.236 62.486 61.300 -0.083 0.000 1.385 22 I CB -0.239 37.665 38.000 -0.160 0.000 1.064 22 I HN 0.167 nan 8.210 nan 0.000 0.414 23 E N 0.622 120.762 120.200 -0.099 0.000 2.153 23 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 23 E C 2.151 178.724 176.600 -0.045 0.000 0.988 23 E CA 0.824 57.175 56.400 -0.081 0.000 0.811 23 E CB -0.036 29.609 29.700 -0.093 0.000 0.746 23 E HN 0.281 nan 8.360 nan 0.000 0.466 24 K N 1.191 121.565 120.400 -0.042 0.000 2.025 24 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 24 K C 1.683 178.270 176.600 -0.022 0.000 1.049 24 K CA 1.176 57.445 56.287 -0.030 0.000 0.933 24 K CB 0.116 32.598 32.500 -0.030 0.000 0.714 24 K HN -0.018 nan 8.250 nan 0.000 0.438 25 E N 0.909 121.098 120.200 -0.019 0.000 2.268 25 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 25 E C 1.732 178.328 176.600 -0.007 0.000 0.995 25 E CA 0.590 56.981 56.400 -0.015 0.000 0.836 25 E CB -0.377 29.319 29.700 -0.007 0.000 0.763 25 E HN 0.330 nan 8.360 nan 0.000 0.491 26 N N 0.446 119.154 118.700 0.012 0.000 2.223 26 N HA -0.137 4.602 4.740 -0.000 0.000 0.185 26 N C 1.630 177.148 175.510 0.013 0.000 1.016 26 N CA 1.346 54.421 53.050 0.042 0.000 0.863 26 N CB 0.218 38.743 38.487 0.065 0.000 0.983 26 N HN 0.123 nan 8.380 nan 0.000 0.429 27 V N -2.955 116.957 119.914 -0.004 0.000 3.596 27 V HA 0.556 4.676 4.120 -0.000 0.000 0.289 27 V C 0.681 176.762 176.094 -0.021 0.000 1.336 27 V CA -0.174 62.119 62.300 -0.012 0.000 1.137 27 V CB -0.744 31.071 31.823 -0.014 0.000 0.966 27 V HN 0.214 nan 8.190 nan 0.000 0.428 28 A N 0.404 123.208 122.820 -0.027 0.000 2.366 28 A HA 0.761 5.081 4.320 -0.000 0.000 0.249 28 A C 1.826 179.385 177.584 -0.042 0.000 1.084 28 A CA 0.365 52.381 52.037 -0.034 0.000 0.794 28 A CB 0.621 19.598 19.000 -0.039 0.000 1.034 28 A HN 0.941 nan 8.150 nan 0.000 0.491 29 A N 0.772 123.569 122.820 -0.040 0.000 1.917 29 A HA 0.082 4.402 4.320 -0.000 0.000 0.219 29 A C 1.475 179.024 177.584 -0.058 0.000 1.182 29 A CA 2.437 54.448 52.037 -0.042 0.000 0.633 29 A CB -1.088 17.890 19.000 -0.035 0.000 0.819 29 A HN 1.626 nan 8.150 nan 0.000 0.448 30 T N -5.488 109.021 114.554 -0.074 0.000 2.910 30 T HA 0.574 4.923 4.350 -0.000 0.000 0.287 30 T C -0.361 174.241 174.700 -0.163 0.000 1.050 30 T CA -0.242 61.792 62.100 -0.110 0.000 1.011 30 T CB 1.605 70.412 68.868 -0.100 0.000 1.195 30 T HN 0.014 nan 8.240 nan 0.000 0.540 31 D N -0.275 119.959 120.400 -0.276 0.000 2.398 31 D HA 0.123 4.763 4.640 -0.000 0.000 0.210 31 D C 0.982 176.982 176.300 -0.499 0.000 1.094 31 D CA -0.050 53.660 54.000 -0.483 0.000 0.839 31 D CB 0.221 40.464 40.800 -0.929 0.000 0.963 31 D HN 0.517 nan 8.370 nan 0.000 0.506 32 D N 0.660 120.896 120.400 -0.274 0.000 2.106 32 D HA -0.133 4.506 4.640 -0.000 0.000 0.191 32 D C 2.109 178.366 176.300 -0.072 0.000 0.997 32 D CA 1.060 54.969 54.000 -0.151 0.000 0.834 32 D CB 0.173 40.924 40.800 -0.083 0.000 0.956 32 D HN 0.108 nan 8.370 nan 0.000 0.448 33 V N 1.287 121.165 119.914 -0.059 0.000 2.453 33 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 33 V C 2.482 178.590 176.094 0.023 0.000 1.048 33 V CA 0.785 63.079 62.300 -0.010 0.000 1.049 33 V CB -0.448 31.366 31.823 -0.016 0.000 0.672 33 V HN 0.087 nan 8.190 nan 0.000 0.457 34 L N -0.051 121.168 121.223 -0.006 0.000 2.013 34 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 34 L C 2.315 179.333 176.870 0.245 0.000 1.073 34 L CA 2.188 57.074 54.840 0.076 0.000 0.753 34 L CB -0.841 41.240 42.059 0.036 0.000 0.890 34 L HN 0.397 nan 8.230 nan 0.000 0.432 35 Y N -1.704 118.616 120.300 0.034 0.000 2.274 35 Y HA -0.232 4.318 4.550 -0.000 0.000 0.290 35 Y C 2.437 178.375 175.900 0.063 0.000 1.145 35 Y CA 0.669 58.796 58.100 0.045 0.000 1.203 35 Y CB -0.094 38.383 38.460 0.029 0.000 0.984 35 Y HN 0.116 nan 8.280 nan 0.000 0.533 36 V N 0.406 120.448 119.914 0.214 0.000 2.358 36 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 36 V C 2.138 178.330 176.094 0.163 0.000 1.047 36 V CA 1.462 63.854 62.300 0.154 0.000 1.035 36 V CB -0.560 31.323 31.823 0.099 0.000 0.658 36 V HN 0.402 nan 8.190 nan 0.000 0.452 37 L N -0.770 120.542 121.223 0.148 0.000 2.093 37 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 37 L C 2.391 179.386 176.870 0.208 0.000 1.085 37 L CA 1.337 56.267 54.840 0.150 0.000 0.755 37 L CB -0.538 41.571 42.059 0.084 0.000 0.904 37 L HN 0.297 nan 8.230 nan 0.000 0.435 38 L N -0.403 120.935 121.223 0.193 0.000 2.093 38 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 38 L C 2.503 179.513 176.870 0.234 0.000 1.085 38 L CA 1.212 56.169 54.840 0.194 0.000 0.755 38 L CB -0.472 41.685 42.059 0.164 0.000 0.904 38 L HN 0.295 nan 8.230 nan 0.000 0.435 39 E N -0.937 119.378 120.200 0.191 0.000 2.077 39 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 39 E C 2.114 178.831 176.600 0.194 0.000 0.989 39 E CA 1.045 57.541 56.400 0.161 0.000 0.800 39 E CB -0.176 29.605 29.700 0.135 0.000 0.746 39 E HN 0.500 nan 8.360 nan 0.000 0.452 40 H N -0.141 119.019 119.070 0.150 0.000 2.389 40 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 40 H C 2.022 177.460 175.328 0.183 0.000 1.081 40 H CA 1.357 57.496 56.048 0.151 0.000 1.345 40 H CB -0.087 29.764 29.762 0.148 0.000 1.393 40 H HN 0.189 nan 8.280 nan 0.000 0.520 41 F N 1.135 121.132 119.950 0.078 0.000 2.134 41 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 41 F C 2.301 178.114 175.800 0.022 0.000 1.097 41 F CA 1.414 59.439 58.000 0.042 0.000 1.264 41 F CB -0.591 38.436 39.000 0.044 0.000 1.001 41 F HN -0.060 nan 8.300 nan 0.000 0.479 42 V N 0.856 120.868 119.914 0.164 0.000 2.295 42 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 42 V C 2.525 178.567 176.094 -0.087 0.000 1.049 42 V CA 1.911 64.225 62.300 0.025 0.000 1.024 42 V CB -0.668 31.224 31.823 0.114 0.000 0.648 42 V HN 0.208 nan 8.190 nan 0.000 0.447 43 K N 0.571 120.934 120.400 -0.062 0.000 2.057 43 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 43 K C 2.052 178.576 176.600 -0.127 0.000 1.049 43 K CA 2.013 58.253 56.287 -0.078 0.000 0.931 43 K CB -0.731 31.743 32.500 -0.043 0.000 0.714 43 K HN 0.717 nan 8.250 nan 0.000 0.440 44 I N -0.845 119.598 120.570 -0.212 0.000 2.500 44 I HA -0.108 4.062 4.170 -0.000 0.000 0.252 44 I C 2.089 178.100 176.117 -0.176 0.000 1.142 44 I CA 1.549 62.748 61.300 -0.167 0.000 1.451 44 I CB -0.976 36.932 38.000 -0.154 0.000 1.093 44 I HN 0.003 nan 8.210 nan 0.000 0.430 45 T N -1.663 112.719 114.554 -0.286 0.000 2.942 45 T HA 0.003 4.353 4.350 -0.000 0.000 0.265 45 T C 1.055 175.639 174.700 -0.194 0.000 1.062 45 T CA 1.048 62.951 62.100 -0.327 0.000 1.139 45 T CB -0.414 68.105 68.868 -0.582 0.000 0.883 45 T HN 0.640 nan 8.240 nan 0.000 0.468 46 E N -0.606 119.491 120.200 -0.170 0.000 3.680 46 E HA -0.254 4.096 4.350 -0.000 0.000 0.309 46 E C 0.057 176.488 176.600 -0.282 0.000 0.793 46 E CA 0.808 57.150 56.400 -0.097 0.000 1.083 46 E CB -1.921 27.815 29.700 0.060 0.000 1.548 46 E HN 0.758 nan 8.360 nan 0.000 0.456 47 H N 1.803 120.509 119.070 -0.607 0.000 2.964 47 H HA 0.012 4.568 4.556 -0.000 0.000 0.328 47 H C -1.113 173.882 175.328 -0.554 0.000 1.030 47 H CA -0.575 54.853 56.048 -1.034 0.000 1.445 47 H CB 1.108 30.365 29.762 -0.841 0.000 1.449 47 H HN -0.033 nan 8.280 nan 0.000 0.581 48 P HA -0.137 nan 4.420 nan 0.000 0.218 48 P C 0.458 177.751 177.300 -0.011 0.000 1.148 48 P CA 1.052 64.033 63.100 -0.198 0.000 0.822 48 P CB 0.484 32.073 31.700 -0.184 0.000 0.784 49 D N -0.619 119.892 120.400 0.186 0.000 2.340 49 D HA 0.095 4.735 4.640 -0.000 0.000 0.220 49 D C 1.673 178.033 176.300 0.100 0.000 1.039 49 D CA 0.822 54.901 54.000 0.131 0.000 0.866 49 D CB -0.013 40.865 40.800 0.131 0.000 0.913 49 D HN 0.146 nan 8.370 nan 0.000 0.523 50 G N 1.852 110.714 108.800 0.102 0.000 2.698 50 G HA2 -0.458 3.501 3.960 -0.000 0.000 0.337 50 G HA3 -0.458 3.501 3.960 -0.000 0.000 0.337 50 G C 1.371 176.427 174.900 0.260 0.000 1.286 50 G CA 2.015 47.200 45.100 0.141 0.000 1.000 50 G HN 0.328 nan 8.290 nan 0.000 0.547 51 T N -1.571 113.129 114.554 0.244 0.000 3.025 51 T HA 0.005 4.355 4.350 -0.000 0.000 0.270 51 T C 1.610 176.445 174.700 0.224 0.000 1.126 51 T CA 1.971 64.209 62.100 0.230 0.000 1.105 51 T CB -0.221 68.802 68.868 0.259 0.000 0.884 51 T HN 0.432 nan 8.240 nan 0.000 0.522 52 D N 1.535 122.058 120.400 0.205 0.000 2.218 52 D HA -0.000 4.639 4.640 -0.000 0.000 0.204 52 D C 1.938 178.316 176.300 0.129 0.000 0.976 52 D CA 0.603 54.748 54.000 0.241 0.000 0.853 52 D CB -0.358 40.531 40.800 0.149 0.000 0.939 52 D HN 0.413 nan 8.370 nan 0.000 0.481 53 L N 0.057 121.303 121.223 0.037 0.000 2.187 53 L HA -0.134 4.206 4.340 -0.000 0.000 0.213 53 L C 2.235 179.062 176.870 -0.072 0.000 1.100 53 L CA 0.727 55.551 54.840 -0.026 0.000 0.765 53 L CB -0.155 41.913 42.059 0.015 0.000 0.904 53 L HN 0.068 nan 8.230 nan 0.000 0.437 54 I N -2.352 118.106 120.570 -0.188 0.000 2.512 54 I HA -0.183 3.987 4.170 -0.000 0.000 0.247 54 I C 1.771 177.581 176.117 -0.512 0.000 1.094 54 I CA 0.864 61.883 61.300 -0.467 0.000 1.427 54 I CB -0.029 37.456 38.000 -0.859 0.000 1.149 54 I HN 0.067 nan 8.210 nan 0.000 0.438 55 Y N -1.114 119.101 120.300 -0.142 0.000 2.500 55 Y HA 0.078 4.628 4.550 -0.000 0.000 0.270 55 Y C 0.144 175.671 175.900 -0.622 0.000 1.134 55 Y CA 0.169 58.084 58.100 -0.309 0.000 1.293 55 Y CB 0.141 38.456 38.460 -0.243 0.000 1.063 55 Y HN 0.074 nan 8.280 nan 0.000 0.534 56 Y N 0.749 121.090 120.300 0.068 0.000 2.501 56 Y HA 0.314 4.864 4.550 -0.000 0.000 0.331 56 Y C -2.463 173.440 175.900 0.006 0.000 0.950 56 Y CA -3.127 54.997 58.100 0.040 0.000 1.120 56 Y CB 0.160 38.648 38.460 0.047 0.000 1.154 56 Y HN -0.101 nan 8.280 nan 0.000 0.630 57 P HA 0.085 nan 4.420 nan 0.000 0.269 57 P C 0.058 177.386 177.300 0.047 0.000 1.209 57 P CA 0.197 63.311 63.100 0.023 0.000 0.776 57 P CB 1.449 33.137 31.700 -0.021 0.000 0.876 58 S N 1.369 117.095 115.700 0.043 0.000 2.579 58 S HA 0.024 4.494 4.470 -0.000 0.000 0.275 58 S C 1.168 175.790 174.600 0.037 0.000 1.345 58 S CA -0.425 57.804 58.200 0.049 0.000 1.031 58 S CB 0.127 63.357 63.200 0.049 0.000 0.892 58 S HN 0.480 nan 8.310 nan 0.000 0.529 59 D N 1.569 121.992 120.400 0.038 0.000 2.312 59 D HA -0.088 4.552 4.640 -0.000 0.000 0.211 59 D C 1.273 177.588 176.300 0.026 0.000 0.964 59 D CA 0.714 54.731 54.000 0.029 0.000 0.877 59 D CB -0.323 40.494 40.800 0.029 0.000 0.924 59 D HN 0.682 nan 8.370 nan 0.000 0.515 60 N N 0.931 119.650 118.700 0.031 0.000 2.521 60 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 60 N C 0.135 175.663 175.510 0.030 0.000 1.146 60 N CA 0.103 53.171 53.050 0.031 0.000 0.893 60 N CB 0.012 38.521 38.487 0.037 0.000 0.975 60 N HN 0.193 nan 8.380 nan 0.000 0.451 61 R N -1.982 118.534 120.500 0.027 0.000 2.799 61 R HA 0.473 4.812 4.340 -0.000 0.000 0.270 61 R C -1.704 174.605 176.300 0.014 0.000 1.010 61 R CA -0.960 55.154 56.100 0.024 0.000 0.916 61 R CB 0.500 30.818 30.300 0.030 0.000 1.228 61 R HN -0.217 nan 8.270 nan 0.000 0.469 62 D N 0.947 121.353 120.400 0.010 0.000 2.389 62 D HA 0.025 4.665 4.640 -0.000 0.000 0.247 62 D C -0.620 175.675 176.300 -0.008 0.000 1.128 62 D CA 0.186 54.186 54.000 0.000 0.000 0.884 62 D CB 0.957 41.757 40.800 -0.000 0.000 1.194 62 D HN 0.487 nan 8.370 nan 0.000 0.441 63 D N 0.958 121.347 120.400 -0.019 0.000 2.483 63 D HA 0.187 4.827 4.640 -0.000 0.000 0.220 63 D C -0.860 175.412 176.300 -0.045 0.000 1.173 63 D CA -0.342 53.635 54.000 -0.038 0.000 0.964 63 D CB -0.305 40.468 40.800 -0.045 0.000 1.046 63 D HN 0.259 nan 8.370 nan 0.000 0.517 64 S N 1.806 117.481 115.700 -0.041 0.000 2.611 64 S HA 0.463 4.933 4.470 -0.000 0.000 0.268 64 S C -2.438 172.142 174.600 -0.033 0.000 1.156 64 S CA -1.097 57.078 58.200 -0.042 0.000 0.817 64 S CB 1.592 64.776 63.200 -0.027 0.000 1.122 64 S HN -0.030 nan 8.310 nan 0.000 0.466 65 P HA -0.053 nan 4.420 nan 0.000 0.215 65 P C 0.906 178.217 177.300 0.019 0.000 1.153 65 P CA 1.503 64.594 63.100 -0.015 0.000 0.853 65 P CB -0.004 31.677 31.700 -0.032 0.000 0.788 66 E N -0.812 119.390 120.200 0.003 0.000 2.106 66 E HA -0.079 4.270 4.350 -0.000 0.000 0.192 66 E C 2.268 178.880 176.600 0.020 0.000 0.984 66 E CA 1.489 57.892 56.400 0.006 0.000 0.806 66 E CB -1.390 28.308 29.700 -0.002 0.000 0.750 66 E HN 0.224 nan 8.360 nan 0.000 0.458 67 G N 0.944 109.754 108.800 0.017 0.000 2.408 67 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 67 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 67 G C 1.413 176.339 174.900 0.044 0.000 1.150 67 G CA 0.569 45.683 45.100 0.024 0.000 0.776 67 G HN 0.092 nan 8.290 nan 0.000 0.542 68 I N 1.007 121.610 120.570 0.056 0.000 2.142 68 I HA -0.106 4.064 4.170 -0.000 0.000 0.240 68 I C 2.979 179.188 176.117 0.153 0.000 1.078 68 I CA 0.684 62.050 61.300 0.110 0.000 1.343 68 I CB -1.325 36.772 38.000 0.161 0.000 1.046 68 I HN 0.025 nan 8.210 nan 0.000 0.405 69 V N 1.222 121.221 119.914 0.142 0.000 2.287 69 V HA -0.307 3.812 4.120 -0.000 0.000 0.248 69 V C 2.679 178.841 176.094 0.114 0.000 1.053 69 V CA 2.062 64.416 62.300 0.090 0.000 1.027 69 V CB -0.779 31.015 31.823 -0.048 0.000 0.646 69 V HN 0.425 nan 8.190 nan 0.000 0.447 70 K N -0.140 120.309 120.400 0.081 0.000 2.032 70 K HA -0.269 4.051 4.320 -0.000 0.000 0.209 70 K C 2.270 178.937 176.600 0.112 0.000 1.048 70 K CA 2.124 58.462 56.287 0.086 0.000 0.927 70 K CB -0.211 32.324 32.500 0.058 0.000 0.712 70 K HN 0.526 nan 8.250 nan 0.000 0.441 71 E N 0.378 120.640 120.200 0.103 0.000 2.077 71 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 71 E C 2.066 178.768 176.600 0.170 0.000 0.989 71 E CA 1.264 57.735 56.400 0.118 0.000 0.800 71 E CB -0.046 29.693 29.700 0.065 0.000 0.746 71 E HN 0.369 nan 8.360 nan 0.000 0.452 72 I N 0.827 121.485 120.570 0.145 0.000 2.179 72 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 72 I C 2.401 178.617 176.117 0.165 0.000 1.088 72 I CA 1.226 62.611 61.300 0.142 0.000 1.357 72 I CB -0.223 37.796 38.000 0.032 0.000 1.051 72 I HN 0.042 nan 8.210 nan 0.000 0.409 73 K N 0.765 121.280 120.400 0.192 0.000 2.032 73 K HA -0.216 4.103 4.320 -0.000 0.000 0.209 73 K C 2.004 178.668 176.600 0.107 0.000 1.048 73 K CA 1.713 58.092 56.287 0.153 0.000 0.927 73 K CB -0.190 32.434 32.500 0.205 0.000 0.712 73 K HN 0.406 nan 8.250 nan 0.000 0.441 74 E N -0.345 119.935 120.200 0.134 0.000 2.072 74 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 74 E C 1.823 178.499 176.600 0.126 0.000 0.985 74 E CA 1.070 57.536 56.400 0.110 0.000 0.801 74 E CB -0.156 29.614 29.700 0.118 0.000 0.750 74 E HN 0.402 nan 8.360 nan 0.000 0.452 75 W N 2.073 123.390 121.300 0.029 0.000 2.378 75 W HA -0.109 4.551 4.660 -0.000 0.000 0.313 75 W C 2.175 178.669 176.519 -0.040 0.000 1.197 75 W CA 1.424 58.779 57.345 0.016 0.000 1.304 75 W CB 0.000 29.518 29.460 0.096 0.000 1.148 75 W HN -0.182 nan 8.180 nan 0.000 0.494 76 R N -0.004 120.574 120.500 0.129 0.000 2.081 76 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 76 R C 2.379 178.547 176.300 -0.219 0.000 1.131 76 R CA 1.582 57.609 56.100 -0.121 0.000 0.960 76 R CB -1.000 29.282 30.300 -0.029 0.000 0.856 76 R HN 0.263 nan 8.270 nan 0.000 0.436 77 A N 1.359 124.104 122.820 -0.125 0.000 1.877 77 A HA -0.098 4.221 4.320 -0.000 0.000 0.216 77 A C 2.387 179.875 177.584 -0.161 0.000 1.186 77 A CA 1.638 53.607 52.037 -0.114 0.000 0.620 77 A CB -0.678 18.291 19.000 -0.051 0.000 0.822 77 A HN 0.388 nan 8.150 nan 0.000 0.443 78 A N -0.256 122.451 122.820 -0.187 0.000 2.019 78 A HA -0.146 4.173 4.320 -0.000 0.000 0.219 78 A C 1.692 179.097 177.584 -0.298 0.000 1.164 78 A CA 1.485 53.398 52.037 -0.208 0.000 0.644 78 A CB -0.484 18.403 19.000 -0.188 0.000 0.805 78 A HN 0.586 nan 8.150 nan 0.000 0.449 79 N N -0.806 117.620 118.700 -0.457 0.000 2.268 79 N HA 0.146 4.886 4.740 -0.000 0.000 0.204 79 N C 0.964 176.278 175.510 -0.327 0.000 1.124 79 N CA 0.751 53.506 53.050 -0.491 0.000 0.838 79 N CB 0.397 38.348 38.487 -0.893 0.000 0.994 79 N HN 0.571 nan 8.380 nan 0.000 0.489 80 G N 1.432 110.087 108.800 -0.242 0.000 2.203 80 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.263 80 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.263 80 G C 0.150 174.956 174.900 -0.156 0.000 1.012 80 G CA 0.407 45.407 45.100 -0.167 0.000 0.749 80 G HN 0.154 nan 8.290 nan 0.000 0.512 81 K N 0.741 121.026 120.400 -0.191 0.000 2.118 81 K HA 0.408 4.728 4.320 -0.000 0.000 0.264 81 K C -1.855 174.672 176.600 -0.122 0.000 1.000 81 K CA -1.691 54.508 56.287 -0.148 0.000 0.929 81 K CB 1.154 33.560 32.500 -0.157 0.000 1.021 81 K HN 0.167 nan 8.250 nan 0.000 0.463 82 P HA 0.037 nan 4.420 nan 0.000 0.268 82 P C 0.029 177.244 177.300 -0.142 0.000 1.205 82 P CA -0.091 62.954 63.100 -0.092 0.000 0.771 82 P CB 0.669 32.330 31.700 -0.066 0.000 0.858 83 G N 1.784 110.506 108.800 -0.130 0.000 2.583 83 G HA2 0.468 4.428 3.960 -0.000 0.000 0.280 83 G HA3 0.468 4.428 3.960 -0.000 0.000 0.280 83 G C -0.631 174.150 174.900 -0.198 0.000 1.376 83 G CA -0.797 44.177 45.100 -0.210 0.000 1.043 83 G HN 0.286 nan 8.290 nan 0.000 0.538 84 F N 0.068 120.010 119.950 -0.013 0.000 2.545 84 F HA 0.209 4.736 4.527 -0.000 0.000 0.348 84 F C 1.322 177.146 175.800 0.040 0.000 1.163 84 F CA 0.142 58.153 58.000 0.019 0.000 1.331 84 F CB 0.676 39.679 39.000 0.006 0.000 1.138 84 F HN 0.175 nan 8.300 nan 0.000 0.602 85 K N 2.154 122.723 120.400 0.283 0.000 2.416 85 K HA -0.040 4.279 4.320 -0.000 0.000 0.283 85 K C 0.865 177.552 176.600 0.145 0.000 1.037 85 K CA -0.338 56.049 56.287 0.166 0.000 0.995 85 K CB 0.640 33.229 32.500 0.148 0.000 0.938 85 K HN 0.607 nan 8.250 nan 0.000 0.475 86 Q N 2.294 122.153 119.800 0.098 0.000 2.291 86 Q HA -0.068 4.272 4.340 -0.000 0.000 0.206 86 Q C 0.964 177.002 176.000 0.063 0.000 0.976 86 Q CA 0.870 56.718 55.803 0.076 0.000 0.875 86 Q CB -0.248 28.523 28.738 0.054 0.000 0.927 86 Q HN 0.861 nan 8.270 nan 0.000 0.450 87 G N 0.000 108.838 108.800 0.063 0.000 5.446 87 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 87 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 87 G CA 0.000 45.130 45.100 0.051 0.000 0.502 87 G HN 0.000 nan 8.290 nan 0.000 0.925