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 1mz8_1_C DATA FIRST_RESID 1 DATA SEQUENCE MELKNSISDY TEAEFVQLLK EIEKENVAAT DDVLDVLLEH 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 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 E N 2.278 122.480 120.200 0.002 0.000 2.200 2 E HA 0.604 4.954 4.350 -0.000 0.000 0.283 2 E C -0.902 175.692 176.600 -0.009 0.000 1.015 2 E CA -0.350 56.039 56.400 -0.018 0.000 0.819 2 E CB 1.554 31.236 29.700 -0.030 0.000 1.081 2 E HN 0.498 nan 8.360 nan 0.000 0.397 3 L N 3.879 125.063 121.223 -0.065 0.000 2.268 3 L HA 0.233 4.573 4.340 -0.000 0.000 0.289 3 L C 0.581 177.468 176.870 0.028 0.000 1.064 3 L CA -0.310 54.449 54.840 -0.136 0.000 0.824 3 L CB 0.199 41.944 42.059 -0.524 0.000 1.202 3 L HN 0.165 nan 8.230 nan 0.000 0.433 4 K N 1.837 122.310 120.400 0.122 0.000 2.154 4 K HA 0.113 4.433 4.320 -0.000 0.000 0.264 4 K C 0.988 177.764 176.600 0.293 0.000 1.008 4 K CA -0.291 56.006 56.287 0.016 0.000 0.937 4 K CB 0.821 33.052 32.500 -0.449 0.000 1.002 4 K HN 0.586 nan 8.250 nan 0.000 0.469 5 N N -0.269 118.533 118.700 0.170 0.000 2.494 5 N HA -0.110 4.630 4.740 -0.000 0.000 0.182 5 N C -0.134 175.470 175.510 0.155 0.000 1.076 5 N CA -0.072 53.088 53.050 0.184 0.000 0.908 5 N CB 0.192 38.743 38.487 0.106 0.000 0.967 5 N HN 0.420 nan 8.380 nan 0.000 0.449 6 S N -1.061 114.744 115.700 0.175 0.000 2.570 6 S HA 0.260 4.730 4.470 -0.000 0.000 0.270 6 S C 0.387 175.132 174.600 0.243 0.000 1.149 6 S CA -0.950 57.335 58.200 0.141 0.000 0.837 6 S CB 1.322 64.561 63.200 0.066 0.000 1.124 6 S HN -0.023 nan 8.310 nan 0.000 0.465 7 I N 2.558 123.203 120.570 0.126 0.000 2.264 7 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 7 I C 2.462 178.633 176.117 0.090 0.000 1.111 7 I CA 2.392 63.724 61.300 0.054 0.000 1.382 7 I CB -0.303 37.510 38.000 -0.312 0.000 1.060 7 I HN 0.901 nan 8.210 nan 0.000 0.418 8 S N -0.980 114.742 115.700 0.037 0.000 2.547 8 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 8 S C 1.486 176.149 174.600 0.105 0.000 0.980 8 S CA 1.004 59.234 58.200 0.049 0.000 0.941 8 S CB -0.503 62.703 63.200 0.011 0.000 0.763 8 S HN 0.481 nan 8.310 nan 0.000 0.532 9 D N -0.189 120.290 120.400 0.130 0.000 2.354 9 D HA 0.144 4.784 4.640 -0.000 0.000 0.209 9 D C -0.530 175.793 176.300 0.038 0.000 1.015 9 D CA 0.365 54.390 54.000 0.041 0.000 0.867 9 D CB 0.072 40.840 40.800 -0.054 0.000 0.933 9 D HN 0.471 nan 8.370 nan 0.000 0.520 10 Y N 1.112 121.546 120.300 0.223 0.000 2.323 10 Y HA 0.191 4.741 4.550 -0.000 0.000 0.331 10 Y C 1.293 177.384 175.900 0.319 0.000 1.092 10 Y CA -0.778 57.505 58.100 0.305 0.000 1.150 10 Y CB 1.138 39.900 38.460 0.504 0.000 1.200 10 Y HN -0.257 nan 8.280 nan 0.000 0.472 11 T N -1.644 113.125 114.554 0.358 0.000 2.847 11 T HA 0.186 4.536 4.350 -0.000 0.000 0.279 11 T C 0.894 175.657 174.700 0.105 0.000 0.984 11 T CA -0.723 61.507 62.100 0.215 0.000 0.988 11 T CB 1.007 69.948 68.868 0.122 0.000 1.040 11 T HN 0.737 nan 8.240 nan 0.000 0.528 12 E N 0.518 120.639 120.200 -0.132 0.000 2.110 12 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 12 E C 2.447 178.976 176.600 -0.118 0.000 0.988 12 E CA 1.095 57.252 56.400 -0.404 0.000 0.804 12 E CB -0.419 29.066 29.700 -0.359 0.000 0.745 12 E HN 0.782 nan 8.360 nan 0.000 0.458 13 A N 1.748 124.556 122.820 -0.020 0.000 1.902 13 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 13 A C 1.952 179.581 177.584 0.075 0.000 1.181 13 A CA 1.549 53.599 52.037 0.021 0.000 0.623 13 A CB -0.421 18.595 19.000 0.026 0.000 0.818 13 A HN 0.178 nan 8.150 nan 0.000 0.443 14 E N -1.640 118.653 120.200 0.154 0.000 2.110 14 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 14 E C 1.716 178.489 176.600 0.288 0.000 0.988 14 E CA 1.157 57.713 56.400 0.260 0.000 0.804 14 E CB -0.236 29.694 29.700 0.382 0.000 0.745 14 E HN 0.690 nan 8.360 nan 0.000 0.458 15 F N 0.764 120.757 119.950 0.071 0.000 2.259 15 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 15 F C 2.061 177.820 175.800 -0.070 0.000 1.088 15 F CA 0.750 58.683 58.000 -0.112 0.000 1.358 15 F CB 0.068 38.931 39.000 -0.229 0.000 1.040 15 F HN -0.199 nan 8.300 nan 0.000 0.505 16 V N 0.044 119.988 119.914 0.050 0.000 2.407 16 V HA -0.314 3.805 4.120 -0.000 0.000 0.248 16 V C 2.171 178.230 176.094 -0.058 0.000 1.055 16 V CA 2.058 64.352 62.300 -0.010 0.000 1.049 16 V CB -0.644 31.179 31.823 0.001 0.000 0.662 16 V HN 0.368 nan 8.190 nan 0.000 0.455 17 Q N -0.721 119.065 119.800 -0.025 0.000 2.124 17 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 17 Q C 2.238 178.200 176.000 -0.063 0.000 0.977 17 Q CA 1.753 57.544 55.803 -0.021 0.000 0.850 17 Q CB -0.302 28.452 28.738 0.027 0.000 0.901 17 Q HN 0.581 nan 8.270 nan 0.000 0.429 18 L N 0.342 121.489 121.223 -0.126 0.000 2.046 18 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 18 L C 1.811 178.551 176.870 -0.216 0.000 1.077 18 L CA 1.603 56.336 54.840 -0.178 0.000 0.747 18 L CB -0.335 41.527 42.059 -0.329 0.000 0.896 18 L HN 0.185 nan 8.230 nan 0.000 0.432 19 L N -0.513 120.544 121.223 -0.277 0.000 2.131 19 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 19 L C 2.417 179.193 176.870 -0.157 0.000 1.092 19 L CA 0.882 55.586 54.840 -0.228 0.000 0.759 19 L CB -0.731 41.223 42.059 -0.175 0.000 0.903 19 L HN 0.230 nan 8.230 nan 0.000 0.435 20 K N -0.272 120.061 120.400 -0.113 0.000 2.228 20 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 20 K C 1.938 178.496 176.600 -0.070 0.000 1.051 20 K CA 0.712 56.950 56.287 -0.082 0.000 0.960 20 K CB -0.052 32.414 32.500 -0.056 0.000 0.743 20 K HN 0.120 nan 8.250 nan 0.000 0.458 21 E N 1.259 121.418 120.200 -0.069 0.000 2.072 21 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 21 E C 1.880 178.447 176.600 -0.055 0.000 0.985 21 E CA 0.829 57.200 56.400 -0.050 0.000 0.801 21 E CB -0.166 29.511 29.700 -0.039 0.000 0.750 21 E HN 0.202 nan 8.360 nan 0.000 0.452 22 I N 0.714 121.234 120.570 -0.083 0.000 2.226 22 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 22 I C 2.133 178.203 176.117 -0.078 0.000 1.100 22 I CA 1.344 62.592 61.300 -0.086 0.000 1.374 22 I CB -0.228 37.676 38.000 -0.160 0.000 1.057 22 I HN 0.180 nan 8.210 nan 0.000 0.413 23 E N 0.475 120.615 120.200 -0.099 0.000 2.153 23 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 23 E C 2.114 178.686 176.600 -0.046 0.000 0.988 23 E CA 0.734 57.084 56.400 -0.083 0.000 0.811 23 E CB -0.070 29.575 29.700 -0.091 0.000 0.746 23 E HN 0.268 nan 8.360 nan 0.000 0.466 24 K N 1.268 121.643 120.400 -0.041 0.000 2.057 24 K HA -0.159 4.160 4.320 -0.000 0.000 0.206 24 K C 1.662 178.252 176.600 -0.017 0.000 1.050 24 K CA 1.156 57.427 56.287 -0.027 0.000 0.935 24 K CB 0.153 32.638 32.500 -0.026 0.000 0.715 24 K HN -0.004 nan 8.250 nan 0.000 0.439 25 E N 0.905 121.096 120.200 -0.014 0.000 2.274 25 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 25 E C 1.694 178.298 176.600 0.007 0.000 0.996 25 E CA 0.303 56.702 56.400 -0.003 0.000 0.840 25 E CB -0.233 29.467 29.700 0.000 0.000 0.772 25 E HN 0.297 nan 8.360 nan 0.000 0.491 26 N N 0.718 119.427 118.700 0.014 0.000 2.149 26 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 26 N C 1.812 177.330 175.510 0.014 0.000 1.019 26 N CA 1.512 54.584 53.050 0.036 0.000 0.857 26 N CB 0.023 38.539 38.487 0.049 0.000 0.997 26 N HN 0.189 nan 8.380 nan 0.000 0.426 27 V N -2.287 117.628 119.914 0.002 0.000 3.596 27 V HA 0.501 4.621 4.120 -0.000 0.000 0.289 27 V C 0.827 176.919 176.094 -0.004 0.000 1.336 27 V CA -0.333 61.966 62.300 -0.003 0.000 1.137 27 V CB -0.621 31.197 31.823 -0.008 0.000 0.966 27 V HN 0.103 nan 8.190 nan 0.000 0.428 28 A N 0.341 123.159 122.820 -0.003 0.000 2.313 28 A HA 0.772 5.092 4.320 -0.000 0.000 0.261 28 A C 1.809 179.390 177.584 -0.004 0.000 1.090 28 A CA 0.328 52.363 52.037 -0.004 0.000 0.807 28 A CB 0.617 19.615 19.000 -0.003 0.000 1.055 28 A HN 0.938 nan 8.150 nan 0.000 0.492 29 A N 0.409 123.226 122.820 -0.005 0.000 1.948 29 A HA 0.138 4.458 4.320 -0.000 0.000 0.220 29 A C 1.446 179.026 177.584 -0.006 0.000 1.177 29 A CA 2.343 54.377 52.037 -0.005 0.000 0.636 29 A CB -0.994 18.003 19.000 -0.005 0.000 0.815 29 A HN 1.607 nan 8.150 nan 0.000 0.449 30 T N -5.384 109.168 114.554 -0.005 0.000 2.888 30 T HA 0.560 4.910 4.350 -0.000 0.000 0.288 30 T C -0.467 174.231 174.700 -0.004 0.000 1.063 30 T CA -0.286 61.811 62.100 -0.005 0.000 1.010 30 T CB 1.549 70.415 68.868 -0.004 0.000 1.214 30 T HN -0.022 nan 8.240 nan 0.000 0.533 31 D N -0.166 120.231 120.400 -0.006 0.000 2.363 31 D HA 0.146 4.785 4.640 -0.000 0.000 0.214 31 D C 1.031 177.333 176.300 0.003 0.000 1.093 31 D CA -0.050 53.948 54.000 -0.004 0.000 0.837 31 D CB 0.164 40.956 40.800 -0.013 0.000 0.948 31 D HN 0.526 nan 8.370 nan 0.000 0.507 32 D N 0.350 120.751 120.400 0.003 0.000 2.092 32 D HA -0.121 4.518 4.640 -0.000 0.000 0.193 32 D C 1.990 178.296 176.300 0.011 0.000 0.994 32 D CA 1.055 55.058 54.000 0.006 0.000 0.828 32 D CB 0.437 41.240 40.800 0.004 0.000 0.963 32 D HN 0.116 nan 8.370 nan 0.000 0.450 33 V N 1.306 121.225 119.914 0.009 0.000 2.488 33 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 33 V C 2.412 178.516 176.094 0.017 0.000 1.046 33 V CA 0.630 62.936 62.300 0.010 0.000 1.053 33 V CB -0.342 31.483 31.823 0.004 0.000 0.679 33 V HN 0.087 nan 8.190 nan 0.000 0.458 34 L N 0.870 122.103 121.223 0.017 0.000 2.013 34 L HA -0.228 4.111 4.340 -0.000 0.000 0.212 34 L C 1.980 178.875 176.870 0.041 0.000 1.073 34 L CA 2.291 57.147 54.840 0.026 0.000 0.753 34 L CB -0.939 41.136 42.059 0.027 0.000 0.890 34 L HN 0.291 nan 8.230 nan 0.000 0.432 35 D N -0.902 119.519 120.400 0.035 0.000 2.178 35 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 35 D C 2.314 178.652 176.300 0.064 0.000 0.980 35 D CA 1.395 55.422 54.000 0.044 0.000 0.842 35 D CB -0.192 40.624 40.800 0.027 0.000 0.948 35 D HN 0.316 nan 8.370 nan 0.000 0.472 36 V N 0.645 120.593 119.914 0.057 0.000 2.379 36 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 36 V C 2.486 178.642 176.094 0.103 0.000 1.044 36 V CA 0.915 63.258 62.300 0.070 0.000 1.036 36 V CB -0.296 31.554 31.823 0.044 0.000 0.664 36 V HN 0.218 nan 8.190 nan 0.000 0.453 37 L N -0.956 120.317 121.223 0.083 0.000 2.093 37 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 37 L C 2.416 179.391 176.870 0.175 0.000 1.085 37 L CA 0.918 55.824 54.840 0.109 0.000 0.755 37 L CB -0.536 41.553 42.059 0.049 0.000 0.904 37 L HN 0.302 nan 8.230 nan 0.000 0.435 38 L N -0.050 121.257 121.223 0.139 0.000 2.056 38 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 38 L C 2.519 179.528 176.870 0.232 0.000 1.078 38 L CA 1.638 56.582 54.840 0.172 0.000 0.749 38 L CB -0.875 41.262 42.059 0.131 0.000 0.901 38 L HN 0.255 nan 8.230 nan 0.000 0.433 39 E N -1.566 118.741 120.200 0.178 0.000 2.085 39 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 39 E C 2.106 178.817 176.600 0.185 0.000 0.994 39 E CA 1.191 57.687 56.400 0.159 0.000 0.801 39 E CB -0.270 29.505 29.700 0.125 0.000 0.743 39 E HN 0.568 nan 8.360 nan 0.000 0.453 40 H N 0.032 119.178 119.070 0.127 0.000 2.321 40 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 40 H C 2.127 177.547 175.328 0.154 0.000 1.087 40 H CA 1.693 57.818 56.048 0.128 0.000 1.319 40 H CB -0.179 29.656 29.762 0.123 0.000 1.379 40 H HN 0.189 nan 8.280 nan 0.000 0.501 41 F N 1.340 121.309 119.950 0.032 0.000 2.091 41 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 41 F C 2.386 178.191 175.800 0.008 0.000 1.103 41 F CA 1.682 59.679 58.000 -0.006 0.000 1.228 41 F CB -0.696 38.314 39.000 0.016 0.000 0.984 41 F HN -0.044 nan 8.300 nan 0.000 0.477 42 V N 1.190 121.197 119.914 0.154 0.000 2.295 42 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 42 V C 2.525 178.568 176.094 -0.084 0.000 1.049 42 V CA 2.343 64.659 62.300 0.026 0.000 1.024 42 V CB -0.898 31.007 31.823 0.136 0.000 0.648 42 V HN 0.400 nan 8.190 nan 0.000 0.447 43 K N 0.769 121.137 120.400 -0.055 0.000 2.032 43 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 43 K C 2.159 178.690 176.600 -0.114 0.000 1.048 43 K CA 2.383 58.633 56.287 -0.061 0.000 0.927 43 K CB -0.300 32.184 32.500 -0.026 0.000 0.712 43 K HN 0.653 nan 8.250 nan 0.000 0.441 44 I N -0.809 119.638 120.570 -0.205 0.000 2.500 44 I HA -0.097 4.073 4.170 -0.000 0.000 0.252 44 I C 2.201 178.208 176.117 -0.183 0.000 1.142 44 I CA 1.445 62.642 61.300 -0.170 0.000 1.451 44 I CB -0.816 37.082 38.000 -0.171 0.000 1.093 44 I HN 0.145 nan 8.210 nan 0.000 0.430 45 T N -1.574 112.802 114.554 -0.297 0.000 2.985 45 T HA 0.000 4.350 4.350 -0.000 0.000 0.266 45 T C 1.021 175.625 174.700 -0.160 0.000 1.076 45 T CA 1.022 62.930 62.100 -0.319 0.000 1.135 45 T CB -0.474 68.052 68.868 -0.570 0.000 0.890 45 T HN 0.650 nan 8.240 nan 0.000 0.480 46 E N -0.371 119.747 120.200 -0.138 0.000 3.370 46 E HA -0.247 4.103 4.350 -0.000 0.000 0.291 46 E C 0.023 176.513 176.600 -0.185 0.000 0.916 46 E CA 0.706 57.075 56.400 -0.053 0.000 0.981 46 E CB -1.945 27.802 29.700 0.079 0.000 1.498 46 E HN 0.770 nan 8.360 nan 0.000 0.452 47 H N 1.379 120.137 119.070 -0.519 0.000 2.764 47 H HA 0.042 4.598 4.556 -0.000 0.000 0.341 47 H C -1.174 173.846 175.328 -0.513 0.000 1.072 47 H CA -0.953 54.509 56.048 -0.977 0.000 1.444 47 H CB 1.177 30.434 29.762 -0.841 0.000 1.458 47 H HN -0.064 nan 8.280 nan 0.000 0.572 48 P HA -0.114 nan 4.420 nan 0.000 0.220 48 P C 0.386 177.679 177.300 -0.011 0.000 1.148 48 P CA 0.902 63.880 63.100 -0.203 0.000 0.803 48 P CB 0.520 32.097 31.700 -0.205 0.000 0.782 49 D N -0.622 119.909 120.400 0.218 0.000 2.340 49 D HA 0.098 4.738 4.640 -0.000 0.000 0.220 49 D C 1.709 178.084 176.300 0.125 0.000 1.039 49 D CA 0.865 54.963 54.000 0.164 0.000 0.866 49 D CB -0.137 40.766 40.800 0.172 0.000 0.913 49 D HN 0.137 nan 8.370 nan 0.000 0.523 50 G N 1.624 110.502 108.800 0.131 0.000 2.698 50 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.337 50 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.337 50 G C 1.398 176.472 174.900 0.291 0.000 1.286 50 G CA 2.091 47.293 45.100 0.170 0.000 1.000 50 G HN 0.336 nan 8.290 nan 0.000 0.547 51 T N -1.572 113.145 114.554 0.271 0.000 3.025 51 T HA -0.001 4.349 4.350 -0.000 0.000 0.270 51 T C 1.605 176.459 174.700 0.256 0.000 1.126 51 T CA 2.030 64.285 62.100 0.259 0.000 1.105 51 T CB -0.227 68.813 68.868 0.288 0.000 0.884 51 T HN 0.434 nan 8.240 nan 0.000 0.522 52 D N 1.399 121.930 120.400 0.218 0.000 2.218 52 D HA 0.032 4.672 4.640 -0.000 0.000 0.204 52 D C 1.956 178.339 176.300 0.139 0.000 0.976 52 D CA 0.491 54.641 54.000 0.249 0.000 0.853 52 D CB -0.349 40.538 40.800 0.146 0.000 0.939 52 D HN 0.405 nan 8.370 nan 0.000 0.481 53 L N 0.031 121.283 121.223 0.049 0.000 2.127 53 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 53 L C 2.213 179.035 176.870 -0.081 0.000 1.089 53 L CA 0.794 55.621 54.840 -0.021 0.000 0.757 53 L CB -0.163 41.933 42.059 0.062 0.000 0.899 53 L HN 0.063 nan 8.230 nan 0.000 0.434 54 I N -2.328 118.120 120.570 -0.204 0.000 2.512 54 I HA -0.196 3.973 4.170 -0.000 0.000 0.247 54 I C 1.846 177.659 176.117 -0.508 0.000 1.094 54 I CA 0.863 61.877 61.300 -0.477 0.000 1.427 54 I CB -0.035 37.453 38.000 -0.853 0.000 1.149 54 I HN 0.054 nan 8.210 nan 0.000 0.438 55 Y N -1.064 119.168 120.300 -0.114 0.000 2.517 55 Y HA 0.051 4.601 4.550 -0.000 0.000 0.281 55 Y C 0.110 175.683 175.900 -0.546 0.000 1.125 55 Y CA 0.283 58.233 58.100 -0.250 0.000 1.283 55 Y CB 0.096 38.459 38.460 -0.163 0.000 1.042 55 Y HN 0.073 nan 8.280 nan 0.000 0.547 56 Y N 0.848 121.185 120.300 0.061 0.000 2.490 56 Y HA 0.314 4.864 4.550 -0.000 0.000 0.346 56 Y C -2.484 173.416 175.900 0.001 0.000 1.023 56 Y CA -3.055 55.066 58.100 0.036 0.000 1.142 56 Y CB 0.282 38.769 38.460 0.045 0.000 1.126 56 Y HN -0.111 nan 8.280 nan 0.000 0.647 57 P HA 0.097 nan 4.420 nan 0.000 0.271 57 P C -0.081 177.242 177.300 0.038 0.000 1.216 57 P CA 0.092 63.200 63.100 0.013 0.000 0.776 57 P CB 1.407 33.087 31.700 -0.033 0.000 0.881 58 S N 1.601 117.323 115.700 0.038 0.000 2.573 58 S HA 0.004 4.474 4.470 -0.000 0.000 0.277 58 S C 1.042 175.662 174.600 0.033 0.000 1.346 58 S CA -0.398 57.829 58.200 0.045 0.000 1.034 58 S CB 0.135 63.363 63.200 0.046 0.000 0.879 58 S HN 0.483 nan 8.310 nan 0.000 0.528 59 D N 1.339 121.759 120.400 0.034 0.000 2.363 59 D HA -0.068 4.572 4.640 -0.000 0.000 0.220 59 D C 1.022 177.336 176.300 0.023 0.000 0.994 59 D CA 0.677 54.692 54.000 0.025 0.000 0.890 59 D CB -0.269 40.547 40.800 0.026 0.000 0.906 59 D HN 0.731 nan 8.370 nan 0.000 0.530 60 N N 0.420 119.137 118.700 0.028 0.000 2.322 60 N HA -0.044 4.696 4.740 -0.000 0.000 0.194 60 N C 0.160 175.686 175.510 0.026 0.000 1.126 60 N CA -0.157 52.910 53.050 0.028 0.000 0.845 60 N CB 0.242 38.750 38.487 0.035 0.000 0.976 60 N HN 0.120 nan 8.380 nan 0.000 0.475 61 R N -1.611 118.903 120.500 0.022 0.000 2.817 61 R HA 0.475 4.815 4.340 -0.000 0.000 0.268 61 R C -1.638 174.667 176.300 0.008 0.000 1.027 61 R CA -0.977 55.134 56.100 0.019 0.000 0.928 61 R CB 0.533 30.847 30.300 0.024 0.000 1.228 61 R HN -0.195 nan 8.270 nan 0.000 0.469 62 D N 0.678 121.080 120.400 0.004 0.000 2.341 62 D HA 0.024 4.663 4.640 -0.000 0.000 0.245 62 D C -0.589 175.701 176.300 -0.017 0.000 1.106 62 D CA 0.086 54.082 54.000 -0.006 0.000 0.905 62 D CB 0.936 41.732 40.800 -0.007 0.000 1.202 62 D HN 0.471 nan 8.370 nan 0.000 0.426 63 D N 0.738 121.121 120.400 -0.028 0.000 2.517 63 D HA 0.158 4.798 4.640 -0.000 0.000 0.220 63 D C -0.829 175.438 176.300 -0.055 0.000 1.158 63 D CA -0.276 53.695 54.000 -0.049 0.000 0.992 63 D CB -0.382 40.384 40.800 -0.056 0.000 1.058 63 D HN 0.275 nan 8.370 nan 0.000 0.516 64 S N 1.597 117.267 115.700 -0.050 0.000 2.611 64 S HA 0.485 4.955 4.470 -0.000 0.000 0.268 64 S C -2.452 172.124 174.600 -0.040 0.000 1.156 64 S CA -1.088 57.083 58.200 -0.048 0.000 0.817 64 S CB 1.733 64.913 63.200 -0.032 0.000 1.122 64 S HN -0.064 nan 8.310 nan 0.000 0.466 65 P HA -0.023 nan 4.420 nan 0.000 0.216 65 P C 0.889 178.197 177.300 0.014 0.000 1.150 65 P CA 1.384 64.475 63.100 -0.016 0.000 0.837 65 P CB 0.009 31.692 31.700 -0.029 0.000 0.786 66 E N -0.606 119.593 120.200 -0.002 0.000 2.072 66 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 66 E C 2.303 178.909 176.600 0.010 0.000 0.985 66 E CA 1.523 57.923 56.400 -0.001 0.000 0.801 66 E CB -1.465 28.231 29.700 -0.008 0.000 0.750 66 E HN 0.217 nan 8.360 nan 0.000 0.452 67 G N 0.490 109.295 108.800 0.008 0.000 2.422 67 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 67 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 67 G C 1.606 176.526 174.900 0.032 0.000 1.140 67 G CA 0.560 45.669 45.100 0.015 0.000 0.775 67 G HN 0.175 nan 8.290 nan 0.000 0.545 68 I N 0.304 120.899 120.570 0.042 0.000 2.252 68 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 68 I C 2.731 178.923 176.117 0.125 0.000 1.102 68 I CA 0.446 61.797 61.300 0.085 0.000 1.385 68 I CB -0.222 37.848 38.000 0.117 0.000 1.064 68 I HN 0.011 nan 8.210 nan 0.000 0.414 69 V N 1.093 121.074 119.914 0.111 0.000 2.343 69 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 69 V C 2.536 178.681 176.094 0.085 0.000 1.051 69 V CA 1.982 64.319 62.300 0.063 0.000 1.036 69 V CB -0.656 31.128 31.823 -0.065 0.000 0.654 69 V HN 0.414 nan 8.190 nan 0.000 0.451 70 K N 0.284 120.721 120.400 0.061 0.000 2.002 70 K HA -0.273 4.046 4.320 -0.000 0.000 0.209 70 K C 2.241 178.899 176.600 0.096 0.000 1.048 70 K CA 2.166 58.496 56.287 0.070 0.000 0.930 70 K CB -0.221 32.307 32.500 0.047 0.000 0.714 70 K HN 0.561 nan 8.250 nan 0.000 0.438 71 E N 0.449 120.701 120.200 0.087 0.000 2.118 71 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 71 E C 1.947 178.637 176.600 0.151 0.000 0.992 71 E CA 1.398 57.860 56.400 0.103 0.000 0.804 71 E CB -0.078 29.656 29.700 0.056 0.000 0.741 71 E HN 0.398 nan 8.360 nan 0.000 0.458 72 I N 0.662 121.309 120.570 0.128 0.000 2.202 72 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 72 I C 2.493 178.712 176.117 0.170 0.000 1.091 72 I CA 1.212 62.593 61.300 0.135 0.000 1.368 72 I CB -0.173 37.841 38.000 0.023 0.000 1.058 72 I HN 0.057 nan 8.210 nan 0.000 0.410 73 K N 0.648 121.155 120.400 0.179 0.000 2.032 73 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 73 K C 2.009 178.675 176.600 0.109 0.000 1.048 73 K CA 1.756 58.130 56.287 0.145 0.000 0.927 73 K CB -0.157 32.452 32.500 0.181 0.000 0.712 73 K HN 0.381 nan 8.250 nan 0.000 0.441 74 E N -0.547 119.732 120.200 0.132 0.000 2.106 74 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 74 E C 1.745 178.425 176.600 0.133 0.000 0.984 74 E CA 1.053 57.520 56.400 0.110 0.000 0.806 74 E CB -0.131 29.637 29.700 0.113 0.000 0.750 74 E HN 0.410 nan 8.360 nan 0.000 0.458 75 W N 1.868 123.190 121.300 0.036 0.000 2.409 75 W HA -0.071 4.589 4.660 -0.000 0.000 0.299 75 W C 2.048 178.555 176.519 -0.020 0.000 1.203 75 W CA 1.190 58.555 57.345 0.034 0.000 1.298 75 W CB 0.120 29.659 29.460 0.131 0.000 1.127 75 W HN -0.181 nan 8.180 nan 0.000 0.528 76 R N -0.038 120.532 120.500 0.118 0.000 2.092 76 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 76 R C 2.391 178.554 176.300 -0.228 0.000 1.119 76 R CA 1.406 57.428 56.100 -0.129 0.000 0.970 76 R CB -0.878 29.403 30.300 -0.032 0.000 0.864 76 R HN 0.237 nan 8.270 nan 0.000 0.440 77 A N 1.447 124.190 122.820 -0.128 0.000 1.858 77 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 77 A C 2.387 179.870 177.584 -0.169 0.000 1.190 77 A CA 1.645 53.611 52.037 -0.117 0.000 0.617 77 A CB -0.752 18.217 19.000 -0.053 0.000 0.827 77 A HN 0.375 nan 8.150 nan 0.000 0.443 78 A N -0.321 122.385 122.820 -0.189 0.000 2.084 78 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 78 A C 1.640 179.040 177.584 -0.306 0.000 1.161 78 A CA 1.618 53.529 52.037 -0.211 0.000 0.653 78 A CB -0.505 18.383 19.000 -0.187 0.000 0.802 78 A HN 0.604 nan 8.150 nan 0.000 0.457 79 N N -1.012 117.412 118.700 -0.460 0.000 2.214 79 N HA 0.185 4.925 4.740 -0.000 0.000 0.214 79 N C 0.812 176.125 175.510 -0.328 0.000 1.132 79 N CA 0.690 53.449 53.050 -0.486 0.000 0.856 79 N CB 0.513 38.476 38.487 -0.874 0.000 1.020 79 N HN 0.550 nan 8.380 nan 0.000 0.509 80 G N 1.815 110.469 108.800 -0.244 0.000 2.273 80 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.280 80 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.280 80 G C -0.119 174.685 174.900 -0.160 0.000 1.047 80 G CA 0.470 45.469 45.100 -0.168 0.000 0.869 80 G HN 0.293 nan 8.290 nan 0.000 0.502 81 K N 0.589 120.876 120.400 -0.189 0.000 2.156 81 K HA 0.520 4.840 4.320 -0.000 0.000 0.250 81 K C -2.048 174.477 176.600 -0.124 0.000 0.955 81 K CA -1.903 54.293 56.287 -0.151 0.000 0.855 81 K CB 1.806 34.207 32.500 -0.165 0.000 1.101 81 K HN 0.080 nan 8.250 nan 0.000 0.434 82 P HA -0.011 nan 4.420 nan 0.000 0.268 82 P C -0.230 176.982 177.300 -0.147 0.000 1.204 82 P CA -0.075 62.968 63.100 -0.095 0.000 0.768 82 P CB 0.787 32.445 31.700 -0.070 0.000 0.842 83 G N 1.884 110.605 108.800 -0.132 0.000 2.531 83 G HA2 0.443 4.403 3.960 -0.000 0.000 0.281 83 G HA3 0.443 4.403 3.960 -0.000 0.000 0.281 83 G C -0.635 174.140 174.900 -0.208 0.000 1.382 83 G CA -0.769 44.210 45.100 -0.201 0.000 1.045 83 G HN 0.300 nan 8.290 nan 0.000 0.533 84 F N 0.090 120.031 119.950 -0.014 0.000 2.496 84 F HA 0.252 4.779 4.527 -0.000 0.000 0.344 84 F C 1.266 177.091 175.800 0.042 0.000 1.155 84 F CA -0.016 57.997 58.000 0.020 0.000 1.302 84 F CB 0.793 39.798 39.000 0.008 0.000 1.159 84 F HN 0.208 nan 8.300 nan 0.000 0.595 85 K N 2.134 122.704 120.400 0.284 0.000 2.451 85 K HA -0.017 4.303 4.320 -0.000 0.000 0.280 85 K C -0.353 176.335 176.600 0.147 0.000 1.020 85 K CA -0.297 56.091 56.287 0.169 0.000 1.008 85 K CB 0.412 33.002 32.500 0.150 0.000 0.917 85 K HN 0.517 nan 8.250 nan 0.000 0.478 86 Q N 2.846 122.704 119.800 0.098 0.000 2.963 86 Q HA 0.255 4.595 4.340 -0.000 0.000 0.262 86 Q C -0.045 175.989 176.000 0.057 0.000 1.318 86 Q CA -0.145 55.703 55.803 0.075 0.000 1.089 86 Q CB 0.954 29.726 28.738 0.057 0.000 1.424 86 Q HN 0.925 nan 8.270 nan 0.000 0.560 87 G N 0.000 108.836 108.800 0.061 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 45.127 45.100 0.046 0.000 0.502 87 G HN 0.000 nan 8.290 nan 0.000 0.925