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 1cno_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGDIEAGKAK AAVCAACHGQ NGISQVPIYP NLAGQKEQYL VAALKAYKAG DATA SEQUENCE QRQGGQAPVM QGQATALSDA DIANLAAYYA SNPAAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 G N 0.713 109.525 108.800 0.020 0.000 2.524 2 G HA2 0.574 4.534 3.960 0.000 0.000 0.310 2 G HA3 0.574 4.534 3.960 0.000 0.000 0.310 2 G C -1.417 173.495 174.900 0.021 0.000 1.279 2 G CA -0.376 44.737 45.100 0.023 0.000 0.974 2 G HN 0.536 nan 8.290 nan 0.000 0.484 3 D N 2.015 122.423 120.400 0.014 0.000 2.347 3 D HA 0.194 4.834 4.640 0.000 0.000 0.235 3 D C 1.506 177.813 176.300 0.012 0.000 1.149 3 D CA -0.531 53.473 54.000 0.007 0.000 0.850 3 D CB 1.121 41.917 40.800 -0.006 0.000 1.061 3 D HN 0.211 nan 8.370 nan 0.000 0.487 4 I N 2.854 123.442 120.570 0.029 0.000 2.163 4 I HA -0.281 3.889 4.170 0.000 0.000 0.243 4 I C 2.081 178.201 176.117 0.005 0.000 1.085 4 I CA 1.020 62.359 61.300 0.065 0.000 1.347 4 I CB 0.018 38.067 38.000 0.081 0.000 1.044 4 I HN 0.452 nan 8.210 nan 0.000 0.408 5 E N 0.971 121.156 120.200 -0.025 0.000 2.051 5 E HA -0.215 4.135 4.350 0.000 0.000 0.192 5 E C 2.181 178.708 176.600 -0.122 0.000 0.991 5 E CA 1.708 58.064 56.400 -0.073 0.000 0.799 5 E CB -0.207 29.467 29.700 -0.043 0.000 0.748 5 E HN 0.448 nan 8.360 nan 0.000 0.449 6 A N 0.020 122.789 122.820 -0.085 0.000 1.933 6 A HA -0.069 4.251 4.320 0.000 0.000 0.218 6 A C 2.416 179.921 177.584 -0.131 0.000 1.175 6 A CA 1.779 53.763 52.037 -0.088 0.000 0.628 6 A CB -1.233 17.737 19.000 -0.050 0.000 0.814 6 A HN 0.410 nan 8.150 nan 0.000 0.444 7 G N -0.326 108.397 108.800 -0.129 0.000 2.418 7 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 7 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 7 G C 1.646 176.253 174.900 -0.488 0.000 1.158 7 G CA 1.169 46.173 45.100 -0.160 0.000 0.771 7 G HN 0.571 nan 8.290 nan 0.000 0.545 8 K N 0.674 120.612 120.400 -0.771 0.000 2.063 8 K HA -0.020 4.301 4.320 0.000 0.000 0.208 8 K C 2.735 178.950 176.600 -0.641 0.000 1.048 8 K CA 1.351 56.847 56.287 -1.317 0.000 0.928 8 K CB -0.308 31.675 32.500 -0.862 0.000 0.713 8 K HN 0.218 nan 8.250 nan 0.000 0.442 9 A N 1.277 123.882 122.820 -0.358 0.000 1.898 9 A HA -0.158 4.163 4.320 0.000 0.000 0.216 9 A C 2.013 179.498 177.584 -0.165 0.000 1.181 9 A CA 1.735 53.646 52.037 -0.209 0.000 0.620 9 A CB -0.398 18.519 19.000 -0.138 0.000 0.819 9 A HN 0.287 nan 8.150 nan 0.000 0.442 10 K N 0.343 120.648 120.400 -0.159 0.000 2.209 10 K HA 0.059 4.379 4.320 0.000 0.000 0.204 10 K C 1.765 178.325 176.600 -0.066 0.000 1.048 10 K CA 1.308 57.541 56.287 -0.089 0.000 0.940 10 K CB -0.496 31.969 32.500 -0.059 0.000 0.729 10 K HN 0.330 nan 8.250 nan 0.000 0.451 11 A N 0.322 123.060 122.820 -0.137 0.000 2.125 11 A HA -0.030 4.290 4.320 0.000 0.000 0.219 11 A C 2.192 179.793 177.584 0.028 0.000 1.156 11 A CA 1.534 53.548 52.037 -0.038 0.000 0.671 11 A CB -0.798 18.080 19.000 -0.204 0.000 0.794 11 A HN 0.398 nan 8.150 nan 0.000 0.459 12 A N -0.823 121.981 122.820 -0.027 0.000 2.024 12 A HA -0.026 4.294 4.320 0.000 0.000 0.220 12 A C 2.068 179.668 177.584 0.027 0.000 1.164 12 A CA 1.645 53.683 52.037 0.002 0.000 0.643 12 A CB -0.621 18.365 19.000 -0.022 0.000 0.806 12 A HN 0.762 nan 8.150 nan 0.000 0.451 13 V N -1.457 118.473 119.914 0.028 0.000 3.623 13 V HA -0.078 4.042 4.120 0.000 0.000 0.271 13 V C 1.651 177.773 176.094 0.046 0.000 1.248 13 V CA 1.512 63.828 62.300 0.026 0.000 1.156 13 V CB -0.621 31.209 31.823 0.012 0.000 0.870 13 V HN 0.704 nan 8.190 nan 0.000 0.453 14 C N -0.505 118.857 119.300 0.104 0.000 2.535 14 C HA 0.330 4.790 4.460 0.000 0.000 0.310 14 C C 2.908 178.003 174.990 0.175 0.000 1.344 14 C CA 0.355 59.475 59.018 0.170 0.000 1.831 14 C CB -0.678 27.249 27.740 0.311 0.000 2.284 14 C HN 0.621 nan 8.230 nan 0.000 0.523 15 A N 1.439 124.367 122.820 0.179 0.000 1.986 15 A HA -0.066 4.254 4.320 0.000 0.000 0.220 15 A C 2.314 179.955 177.584 0.095 0.000 1.171 15 A CA 2.195 54.331 52.037 0.165 0.000 0.640 15 A CB -0.820 18.264 19.000 0.139 0.000 0.811 15 A HN 0.611 nan 8.150 nan 0.000 0.451 16 A N -1.639 121.210 122.820 0.049 0.000 1.978 16 A HA -0.153 4.167 4.320 0.000 0.000 0.220 16 A C 2.215 179.808 177.584 0.015 0.000 1.170 16 A CA 1.866 53.920 52.037 0.028 0.000 0.636 16 A CB -0.858 18.149 19.000 0.011 0.000 0.810 16 A HN 0.625 nan 8.150 nan 0.000 0.448 17 C N -2.841 116.407 119.300 -0.085 0.000 2.487 17 C HA 0.201 4.661 4.460 0.000 0.000 0.311 17 C C 2.068 176.923 174.990 -0.225 0.000 1.367 17 C CA 0.286 59.159 59.018 -0.242 0.000 1.865 17 C CB -0.856 26.389 27.740 -0.825 0.000 2.277 17 C HN 0.677 nan 8.230 nan 0.000 0.521 18 H N 0.835 119.890 119.070 -0.024 0.000 2.539 18 H HA 0.294 4.850 4.556 0.000 0.000 0.269 18 H C 1.294 176.661 175.328 0.065 0.000 0.980 18 H CA 1.132 57.174 56.048 -0.009 0.000 1.152 18 H CB -0.317 29.365 29.762 -0.134 0.000 1.407 18 H HN 0.588 nan 8.280 nan 0.000 0.564 19 G N 1.172 110.068 108.800 0.161 0.000 2.716 19 G HA2 -0.264 3.696 3.960 0.000 0.000 0.686 19 G HA3 -0.264 3.696 3.960 0.000 0.000 0.686 19 G C 0.506 175.518 174.900 0.187 0.000 1.337 19 G CA 0.084 45.273 45.100 0.149 0.000 0.829 19 G HN 0.392 nan 8.290 nan 0.000 0.599 20 Q N 0.405 120.291 119.800 0.144 0.000 2.224 20 Q HA -0.143 4.197 4.340 0.000 0.000 0.203 20 Q C 2.041 178.145 176.000 0.173 0.000 0.970 20 Q CA 1.871 57.765 55.803 0.151 0.000 0.865 20 Q CB -0.095 28.704 28.738 0.101 0.000 0.922 20 Q HN 0.741 nan 8.270 nan 0.000 0.445 21 N N -1.517 117.269 118.700 0.144 0.000 2.214 21 N HA 0.113 4.853 4.740 0.000 0.000 0.214 21 N C 0.730 176.318 175.510 0.130 0.000 1.132 21 N CA 0.745 53.863 53.050 0.113 0.000 0.856 21 N CB 0.750 39.280 38.487 0.073 0.000 1.020 21 N HN 0.276 nan 8.380 nan 0.000 0.509 22 G N 0.066 108.999 108.800 0.223 0.000 2.176 22 G HA2 -0.209 3.751 3.960 0.000 0.000 0.253 22 G HA3 -0.209 3.751 3.960 0.000 0.000 0.253 22 G C -0.461 174.506 174.900 0.113 0.000 0.979 22 G CA 0.272 45.504 45.100 0.220 0.000 0.641 22 G HN 0.303 nan 8.290 nan 0.000 0.530 23 I N 2.228 122.863 120.570 0.108 0.000 2.362 23 I HA 0.497 4.667 4.170 0.000 0.000 0.289 23 I C 0.994 177.170 176.117 0.098 0.000 0.994 23 I CA -0.822 60.528 61.300 0.084 0.000 1.158 23 I CB 1.051 39.088 38.000 0.061 0.000 1.315 23 I HN 0.352 nan 8.210 nan 0.000 0.451 24 S N 5.218 120.981 115.700 0.105 0.000 2.669 24 S HA 0.410 4.881 4.470 0.000 0.000 0.270 24 S C 0.464 175.104 174.600 0.068 0.000 1.225 24 S CA -0.430 57.835 58.200 0.108 0.000 0.991 24 S CB 2.255 65.544 63.200 0.149 0.000 0.987 24 S HN 0.630 nan 8.310 nan 0.000 0.552 25 Q N -0.501 119.331 119.800 0.054 0.000 2.423 25 Q HA 0.265 4.605 4.340 0.000 0.000 0.231 25 Q C -0.318 175.666 176.000 -0.027 0.000 0.894 25 Q CA 0.126 55.939 55.803 0.017 0.000 0.938 25 Q CB 0.449 29.197 28.738 0.017 0.000 1.079 25 Q HN 0.589 nan 8.270 nan 0.000 0.552 26 V N 4.525 124.402 119.914 -0.061 0.000 2.439 26 V HA 0.020 4.140 4.120 0.000 0.000 0.271 26 V C -1.450 174.538 176.094 -0.177 0.000 1.040 26 V CA -0.702 61.464 62.300 -0.224 0.000 1.002 26 V CB 0.981 32.453 31.823 -0.585 0.000 1.000 26 V HN 0.233 nan 8.190 nan 0.000 0.477 27 P HA -0.117 nan 4.420 nan 0.000 0.231 27 P C 1.001 178.261 177.300 -0.067 0.000 1.158 27 P CA 1.137 64.191 63.100 -0.077 0.000 0.763 27 P CB 0.176 31.838 31.700 -0.063 0.000 0.805 28 I N -7.087 113.398 120.570 -0.141 0.000 4.018 28 I HA 0.242 4.413 4.170 0.000 0.000 0.337 28 I C -0.134 176.044 176.117 0.102 0.000 1.327 28 I CA -0.464 60.802 61.300 -0.055 0.000 1.100 28 I CB -0.188 37.755 38.000 -0.095 0.000 1.025 28 I HN -0.334 nan 8.210 nan 0.000 0.396 29 Y N 4.665 124.946 120.300 -0.031 0.000 2.335 29 Y HA 0.562 5.112 4.550 0.000 0.000 0.339 29 Y C -2.311 173.607 175.900 0.029 0.000 0.987 29 Y CA -4.001 54.064 58.100 -0.058 0.000 1.140 29 Y CB 0.305 38.654 38.460 -0.186 0.000 1.173 29 Y HN 0.013 nan 8.280 nan 0.000 0.486 30 P HA 0.038 nan 4.420 nan 0.000 0.272 30 P C -0.466 176.959 177.300 0.209 0.000 1.223 30 P CA -0.270 62.950 63.100 0.200 0.000 0.784 30 P CB 1.035 32.837 31.700 0.171 0.000 0.923 31 N N 1.693 120.460 118.700 0.112 0.000 2.530 31 N HA 0.130 4.870 4.740 0.000 0.000 0.273 31 N C 1.017 176.520 175.510 -0.011 0.000 1.173 31 N CA -0.137 52.953 53.050 0.067 0.000 0.967 31 N CB 0.707 39.223 38.487 0.049 0.000 1.109 31 N HN 0.421 nan 8.380 nan 0.000 0.453 32 L N 0.223 121.385 121.223 -0.102 0.000 2.642 32 L HA 0.310 4.650 4.340 0.000 0.000 0.233 32 L C 0.813 177.652 176.870 -0.052 0.000 1.077 32 L CA -0.077 54.634 54.840 -0.216 0.000 0.879 32 L CB -0.032 41.587 42.059 -0.733 0.000 1.151 32 L HN 0.430 nan 8.230 nan 0.000 0.495 33 A N 0.905 123.736 122.820 0.018 0.000 2.545 33 A HA 0.358 4.678 4.320 0.000 0.000 0.253 33 A C 1.454 179.049 177.584 0.020 0.000 1.074 33 A CA 0.873 52.936 52.037 0.044 0.000 0.760 33 A CB -0.508 18.515 19.000 0.038 0.000 1.005 33 A HN 0.633 nan 8.150 nan 0.000 0.506 34 G N 1.052 109.859 108.800 0.012 0.000 2.155 34 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 34 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 34 G C 0.343 175.256 174.900 0.021 0.000 0.983 34 G CA 0.773 45.878 45.100 0.009 0.000 0.676 34 G HN 1.234 nan 8.290 nan 0.000 0.528 35 Q N 0.708 120.531 119.800 0.038 0.000 2.417 35 Q HA 0.482 4.822 4.340 0.000 0.000 0.241 35 Q C 0.674 176.720 176.000 0.077 0.000 1.008 35 Q CA -0.175 55.664 55.803 0.060 0.000 0.901 35 Q CB 0.452 29.246 28.738 0.094 0.000 1.259 35 Q HN 0.209 nan 8.270 nan 0.000 0.489 36 K N 2.653 123.108 120.400 0.091 0.000 2.447 36 K HA -0.096 4.224 4.320 0.000 0.000 0.281 36 K C 0.564 177.240 176.600 0.128 0.000 1.031 36 K CA 0.357 56.702 56.287 0.096 0.000 1.019 36 K CB 0.441 32.996 32.500 0.092 0.000 0.918 36 K HN 0.839 nan 8.250 nan 0.000 0.476 37 E N 3.313 123.563 120.200 0.085 0.000 2.058 37 E HA -0.263 4.087 4.350 0.000 0.000 0.194 37 E C 1.250 177.890 176.600 0.067 0.000 0.997 37 E CA 1.507 57.950 56.400 0.072 0.000 0.801 37 E CB 0.236 29.967 29.700 0.052 0.000 0.746 37 E HN 0.515 nan 8.360 nan 0.000 0.450 38 Q N -0.860 118.983 119.800 0.071 0.000 2.135 38 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 38 Q C 1.984 178.024 176.000 0.068 0.000 0.981 38 Q CA 1.664 57.502 55.803 0.059 0.000 0.856 38 Q CB -0.253 28.521 28.738 0.060 0.000 0.902 38 Q HN 0.437 nan 8.270 nan 0.000 0.425 39 Y N 0.976 121.278 120.300 0.004 0.000 2.200 39 Y HA -0.166 4.384 4.550 0.000 0.000 0.290 39 Y C 1.747 177.649 175.900 0.003 0.000 1.137 39 Y CA 1.135 59.234 58.100 -0.001 0.000 1.163 39 Y CB -0.193 38.265 38.460 -0.004 0.000 0.988 39 Y HN 0.004 nan 8.280 nan 0.000 0.518 40 L N -1.093 120.071 121.223 -0.098 0.000 2.079 40 L HA -0.247 4.093 4.340 0.000 0.000 0.210 40 L C 2.339 179.121 176.870 -0.148 0.000 1.081 40 L CA 1.261 56.015 54.840 -0.144 0.000 0.752 40 L CB -0.722 41.343 42.059 0.009 0.000 0.896 40 L HN 0.138 nan 8.230 nan 0.000 0.433 41 V N -0.205 119.658 119.914 -0.086 0.000 2.358 41 V HA -0.255 3.865 4.120 0.000 0.000 0.246 41 V C 2.702 178.733 176.094 -0.105 0.000 1.047 41 V CA 1.746 64.011 62.300 -0.058 0.000 1.035 41 V CB -0.759 31.052 31.823 -0.020 0.000 0.658 41 V HN 0.476 nan 8.190 nan 0.000 0.452 42 A N -0.014 122.712 122.820 -0.157 0.000 1.902 42 A HA -0.096 4.224 4.320 0.000 0.000 0.217 42 A C 2.419 179.848 177.584 -0.258 0.000 1.181 42 A CA 2.048 53.980 52.037 -0.174 0.000 0.623 42 A CB -0.765 18.153 19.000 -0.136 0.000 0.818 42 A HN 0.553 nan 8.150 nan 0.000 0.443 43 A N -0.269 122.287 122.820 -0.440 0.000 1.877 43 A HA -0.038 4.283 4.320 0.000 0.000 0.216 43 A C 2.186 179.677 177.584 -0.156 0.000 1.186 43 A CA 1.490 53.280 52.037 -0.412 0.000 0.620 43 A CB -0.629 18.061 19.000 -0.518 0.000 0.822 43 A HN 0.462 nan 8.150 nan 0.000 0.443 44 L N -0.692 120.507 121.223 -0.040 0.000 2.046 44 L HA -0.214 4.126 4.340 0.000 0.000 0.208 44 L C 2.601 179.501 176.870 0.049 0.000 1.077 44 L CA 1.750 56.643 54.840 0.087 0.000 0.747 44 L CB -0.399 41.680 42.059 0.033 0.000 0.896 44 L HN 0.365 nan 8.230 nan 0.000 0.432 45 K N -0.193 120.192 120.400 -0.025 0.000 2.097 45 K HA -0.143 4.177 4.320 0.000 0.000 0.206 45 K C 2.210 178.782 176.600 -0.045 0.000 1.049 45 K CA 1.248 57.519 56.287 -0.026 0.000 0.933 45 K CB -0.224 32.253 32.500 -0.039 0.000 0.717 45 K HN 0.298 nan 8.250 nan 0.000 0.442 46 A N 0.801 123.550 122.820 -0.118 0.000 1.877 46 A HA -0.176 4.144 4.320 0.000 0.000 0.216 46 A C 1.891 179.379 177.584 -0.161 0.000 1.186 46 A CA 1.314 53.242 52.037 -0.182 0.000 0.620 46 A CB -0.788 18.026 19.000 -0.310 0.000 0.822 46 A HN 0.233 nan 8.150 nan 0.000 0.443 47 Y N 0.091 120.367 120.300 -0.039 0.000 2.181 47 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 47 Y C 2.398 178.286 175.900 -0.020 0.000 1.146 47 Y CA 1.815 59.899 58.100 -0.026 0.000 1.164 47 Y CB -0.368 38.074 38.460 -0.030 0.000 0.982 47 Y HN 0.361 nan 8.280 nan 0.000 0.515 48 K N 0.231 120.712 120.400 0.135 0.000 2.147 48 K HA -0.119 4.201 4.320 0.000 0.000 0.205 48 K C 1.779 178.403 176.600 0.040 0.000 1.049 48 K CA 1.226 57.555 56.287 0.071 0.000 0.936 48 K CB -0.235 32.293 32.500 0.046 0.000 0.722 48 K HN 0.249 nan 8.250 nan 0.000 0.446 49 A N -0.010 122.822 122.820 0.020 0.000 2.307 49 A HA 0.267 4.587 4.320 0.000 0.000 0.218 49 A C 1.086 178.673 177.584 0.006 0.000 1.228 49 A CA 0.512 52.552 52.037 0.005 0.000 0.857 49 A CB -0.193 18.799 19.000 -0.013 0.000 0.897 49 A HN 0.506 nan 8.150 nan 0.000 0.495 50 G N -0.505 108.308 108.800 0.022 0.000 2.176 50 G HA2 -0.312 3.648 3.960 0.000 0.000 0.252 50 G HA3 -0.312 3.648 3.960 0.000 0.000 0.252 50 G C 0.537 175.436 174.900 -0.002 0.000 1.024 50 G CA 0.638 45.752 45.100 0.024 0.000 0.755 50 G HN 0.597 nan 8.290 nan 0.000 0.507 51 Q N -1.103 118.674 119.800 -0.038 0.000 2.425 51 Q HA 0.136 4.476 4.340 0.000 0.000 0.204 51 Q C 1.300 177.245 176.000 -0.093 0.000 0.933 51 Q CA 0.300 56.064 55.803 -0.066 0.000 0.939 51 Q CB 0.431 29.121 28.738 -0.081 0.000 1.044 51 Q HN 0.538 nan 8.270 nan 0.000 0.513 52 R N 0.894 121.329 120.500 -0.108 0.000 2.343 52 R HA 0.316 4.656 4.340 0.000 0.000 0.320 52 R C -0.421 175.892 176.300 0.023 0.000 0.956 52 R CA -0.317 55.724 56.100 -0.098 0.000 0.836 52 R CB 1.303 31.426 30.300 -0.295 0.000 1.151 52 R HN -0.011 nan 8.270 nan 0.000 0.450 53 Q N 0.569 120.384 119.800 0.025 0.000 2.445 53 Q HA 0.595 4.935 4.340 0.000 0.000 0.281 53 Q C 0.057 176.087 176.000 0.051 0.000 1.101 53 Q CA -0.724 55.105 55.803 0.044 0.000 0.833 53 Q CB 2.345 31.098 28.738 0.026 0.000 1.416 53 Q HN 0.815 nan 8.270 nan 0.000 0.451 54 G N -0.710 108.120 108.800 0.050 0.000 2.705 54 G HA2 0.223 4.183 3.960 0.000 0.000 0.686 54 G HA3 0.223 4.183 3.960 0.000 0.000 0.686 54 G C 0.412 175.348 174.900 0.060 0.000 1.285 54 G CA -0.074 45.054 45.100 0.047 0.000 0.800 54 G HN 1.163 nan 8.290 nan 0.000 0.611 55 G N 0.358 109.188 108.800 0.050 0.000 2.651 55 G HA2 -0.193 3.767 3.960 0.000 0.000 0.315 55 G HA3 -0.193 3.767 3.960 0.000 0.000 0.315 55 G C 0.989 175.926 174.900 0.062 0.000 1.258 55 G CA 1.390 46.522 45.100 0.054 0.000 1.002 55 G HN 1.606 nan 8.290 nan 0.000 0.551 56 Q N 0.887 120.735 119.800 0.079 0.000 2.246 56 Q HA 0.468 4.808 4.340 0.000 0.000 0.202 56 Q C 2.577 178.628 176.000 0.086 0.000 0.883 56 Q CA 1.120 56.973 55.803 0.083 0.000 0.952 56 Q CB 0.244 29.047 28.738 0.108 0.000 1.078 56 Q HN 0.825 nan 8.270 nan 0.000 0.493 57 A N 2.064 124.959 122.820 0.124 0.000 1.917 57 A HA -0.134 4.186 4.320 0.000 0.000 0.219 57 A C -0.452 177.209 177.584 0.130 0.000 1.182 57 A CA 1.234 53.391 52.037 0.200 0.000 0.633 57 A CB -1.305 17.837 19.000 0.237 0.000 0.819 57 A HN 0.242 nan 8.150 nan 0.000 0.448 58 P HA -0.114 nan 4.420 nan 0.000 0.218 58 P C 1.590 178.902 177.300 0.019 0.000 1.148 58 P CA 1.219 64.353 63.100 0.056 0.000 0.822 58 P CB -0.083 31.643 31.700 0.043 0.000 0.784 59 V N -1.025 118.891 119.914 0.003 0.000 2.295 59 V HA -0.240 3.880 4.120 0.000 0.000 0.246 59 V C 2.332 178.359 176.094 -0.110 0.000 1.049 59 V CA 2.017 64.295 62.300 -0.036 0.000 1.024 59 V CB -0.960 30.855 31.823 -0.014 0.000 0.648 59 V HN 0.124 nan 8.190 nan 0.000 0.447 60 M N -0.123 119.365 119.600 -0.187 0.000 2.319 60 M HA -0.126 4.354 4.480 0.000 0.000 0.265 60 M C 2.103 178.228 176.300 -0.292 0.000 1.068 60 M CA 1.673 56.737 55.300 -0.393 0.000 1.118 60 M CB -0.740 31.344 32.600 -0.860 0.000 1.395 60 M HN 0.416 nan 8.290 nan 0.000 0.435 61 Q N -0.723 119.032 119.800 -0.074 0.000 2.084 61 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 61 Q C 1.865 177.868 176.000 0.005 0.000 0.978 61 Q CA 1.877 57.718 55.803 0.064 0.000 0.844 61 Q CB -0.648 28.162 28.738 0.120 0.000 0.898 61 Q HN 0.627 nan 8.270 nan 0.000 0.426 62 G N 0.087 108.875 108.800 -0.021 0.000 2.448 62 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 62 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 62 G C 1.264 176.143 174.900 -0.035 0.000 1.127 62 G CA 0.498 45.586 45.100 -0.021 0.000 0.766 62 G HN 0.322 nan 8.290 nan 0.000 0.552 63 Q N -0.148 119.612 119.800 -0.067 0.000 2.424 63 Q HA 0.282 4.622 4.340 0.000 0.000 0.204 63 Q C 2.415 178.389 176.000 -0.042 0.000 0.933 63 Q CA 0.815 56.579 55.803 -0.065 0.000 0.929 63 Q CB 0.357 29.033 28.738 -0.103 0.000 1.037 63 Q HN 0.486 nan 8.270 nan 0.000 0.511 64 A N 0.784 123.586 122.820 -0.030 0.000 2.063 64 A HA -0.029 4.291 4.320 0.000 0.000 0.211 64 A C 2.176 179.774 177.584 0.024 0.000 1.177 64 A CA 1.168 53.211 52.037 0.010 0.000 0.759 64 A CB -0.369 18.666 19.000 0.060 0.000 0.857 64 A HN 0.388 nan 8.150 nan 0.000 0.468 65 T N -2.246 112.321 114.554 0.022 0.000 2.929 65 T HA 0.065 4.415 4.350 0.000 0.000 0.271 65 T C 1.502 176.210 174.700 0.012 0.000 1.085 65 T CA 1.422 63.534 62.100 0.020 0.000 1.125 65 T CB -0.304 68.576 68.868 0.019 0.000 0.874 65 T HN 0.499 nan 8.240 nan 0.000 0.494 66 A N 0.550 123.374 122.820 0.008 0.000 2.275 66 A HA 0.540 4.860 4.320 0.000 0.000 0.212 66 A C 0.832 178.420 177.584 0.006 0.000 1.201 66 A CA -0.365 51.675 52.037 0.005 0.000 0.843 66 A CB -0.300 18.701 19.000 0.001 0.000 0.873 66 A HN 0.567 nan 8.150 nan 0.000 0.492 67 L N 1.881 123.110 121.223 0.010 0.000 2.290 67 L HA 0.271 4.611 4.340 0.000 0.000 0.284 67 L C 0.845 177.722 176.870 0.011 0.000 1.078 67 L CA -0.543 54.304 54.840 0.012 0.000 0.815 67 L CB 1.397 43.468 42.059 0.019 0.000 1.162 67 L HN 0.387 nan 8.230 nan 0.000 0.435 68 S N 0.482 116.187 115.700 0.008 0.000 2.624 68 S HA 0.129 4.599 4.470 0.000 0.000 0.263 68 S C 0.548 175.153 174.600 0.008 0.000 1.287 68 S CA -0.772 57.432 58.200 0.007 0.000 0.990 68 S CB 1.242 64.444 63.200 0.003 0.000 0.950 68 S HN 0.576 nan 8.310 nan 0.000 0.561 69 D N 0.917 121.320 120.400 0.007 0.000 2.219 69 D HA 0.035 4.676 4.640 0.000 0.000 0.205 69 D C 2.067 178.372 176.300 0.008 0.000 0.970 69 D CA 1.458 55.462 54.000 0.007 0.000 0.851 69 D CB -0.676 40.126 40.800 0.004 0.000 0.943 69 D HN 0.670 nan 8.370 nan 0.000 0.488 70 A N 0.924 123.748 122.820 0.006 0.000 1.897 70 A HA -0.154 4.166 4.320 0.000 0.000 0.215 70 A C 1.830 179.419 177.584 0.009 0.000 1.181 70 A CA 1.296 53.337 52.037 0.006 0.000 0.620 70 A CB -0.235 18.766 19.000 0.002 0.000 0.821 70 A HN 0.002 nan 8.150 nan 0.000 0.443 71 D N 0.224 120.629 120.400 0.009 0.000 2.123 71 D HA -0.139 4.501 4.640 0.000 0.000 0.196 71 D C 1.862 178.178 176.300 0.028 0.000 0.992 71 D CA 1.221 55.228 54.000 0.013 0.000 0.833 71 D CB -0.324 40.484 40.800 0.013 0.000 0.954 71 D HN 0.513 nan 8.370 nan 0.000 0.455 72 I N 1.083 121.670 120.570 0.027 0.000 2.226 72 I HA -0.261 3.910 4.170 0.000 0.000 0.245 72 I C 2.484 178.624 176.117 0.038 0.000 1.100 72 I CA 1.009 62.329 61.300 0.034 0.000 1.374 72 I CB -0.167 37.846 38.000 0.020 0.000 1.057 72 I HN -0.072 nan 8.210 nan 0.000 0.413 73 A N 1.001 123.838 122.820 0.028 0.000 1.898 73 A HA -0.194 4.126 4.320 0.000 0.000 0.216 73 A C 2.046 179.654 177.584 0.040 0.000 1.181 73 A CA 1.807 53.861 52.037 0.029 0.000 0.620 73 A CB -0.618 18.393 19.000 0.019 0.000 0.819 73 A HN 0.401 nan 8.150 nan 0.000 0.442 74 N N 0.316 119.036 118.700 0.034 0.000 2.120 74 N HA -0.090 4.650 4.740 0.000 0.000 0.188 74 N C 1.674 177.225 175.510 0.067 0.000 1.024 74 N CA 1.398 54.468 53.050 0.033 0.000 0.852 74 N CB -0.569 37.920 38.487 0.004 0.000 1.003 74 N HN 0.495 nan 8.380 nan 0.000 0.424 75 L N 0.697 121.973 121.223 0.087 0.000 2.017 75 L HA -0.096 4.245 4.340 0.000 0.000 0.208 75 L C 2.453 179.469 176.870 0.243 0.000 1.073 75 L CA 1.207 56.151 54.840 0.173 0.000 0.745 75 L CB -0.538 41.643 42.059 0.203 0.000 0.894 75 L HN 0.113 nan 8.230 nan 0.000 0.432 76 A N 0.057 122.975 122.820 0.163 0.000 1.877 76 A HA -0.197 4.123 4.320 0.000 0.000 0.216 76 A C 2.546 180.201 177.584 0.118 0.000 1.186 76 A CA 1.822 53.943 52.037 0.139 0.000 0.620 76 A CB -0.800 18.243 19.000 0.071 0.000 0.822 76 A HN 0.404 nan 8.150 nan 0.000 0.443 77 A N -1.221 121.654 122.820 0.092 0.000 1.883 77 A HA -0.150 4.170 4.320 0.000 0.000 0.217 77 A C 2.171 179.799 177.584 0.073 0.000 1.186 77 A CA 1.880 53.959 52.037 0.071 0.000 0.624 77 A CB -0.934 18.102 19.000 0.060 0.000 0.822 77 A HN 0.797 nan 8.150 nan 0.000 0.444 78 Y N -0.768 119.497 120.300 -0.059 0.000 2.070 78 Y HA -0.270 4.280 4.550 0.000 0.000 0.280 78 Y C 2.215 178.023 175.900 -0.152 0.000 1.148 78 Y CA 1.888 59.896 58.100 -0.152 0.000 1.125 78 Y CB -0.907 37.381 38.460 -0.286 0.000 0.975 78 Y HN 0.359 nan 8.280 nan 0.000 0.492 79 Y N 0.054 120.204 120.300 -0.250 0.000 2.181 79 Y HA -0.165 4.386 4.550 0.000 0.000 0.288 79 Y C 2.758 178.536 175.900 -0.205 0.000 1.146 79 Y CA 1.448 59.353 58.100 -0.324 0.000 1.164 79 Y CB -1.226 37.149 38.460 -0.143 0.000 0.982 79 Y HN 0.265 nan 8.280 nan 0.000 0.515 80 A N -0.456 122.389 122.820 0.041 0.000 1.972 80 A HA -0.201 4.119 4.320 0.000 0.000 0.219 80 A C 2.397 179.969 177.584 -0.021 0.000 1.169 80 A CA 1.966 54.018 52.037 0.025 0.000 0.635 80 A CB -1.019 18.006 19.000 0.042 0.000 0.810 80 A HN 0.483 nan 8.150 nan 0.000 0.446 81 S N -0.207 115.455 115.700 -0.064 0.000 2.489 81 S HA -0.001 4.469 4.470 0.000 0.000 0.228 81 S C 0.661 175.206 174.600 -0.090 0.000 0.995 81 S CA -0.022 58.141 58.200 -0.062 0.000 0.934 81 S CB -0.466 62.710 63.200 -0.041 0.000 0.771 81 S HN 0.442 nan 8.310 nan 0.000 0.522 82 N N 3.665 122.271 118.700 -0.156 0.000 2.508 82 N HA 0.332 5.072 4.740 0.000 0.000 0.264 82 N C -2.751 172.726 175.510 -0.055 0.000 1.216 82 N CA -1.586 51.383 53.050 -0.135 0.000 0.943 82 N CB 0.426 38.798 38.487 -0.193 0.000 1.113 82 N HN 0.289 nan 8.380 nan 0.000 0.447 83 P HA 0.074 nan 4.420 nan 0.000 0.276 83 P C -0.153 177.145 177.300 -0.003 0.000 1.243 83 P CA -0.157 62.935 63.100 -0.012 0.000 0.768 83 P CB 0.737 32.434 31.700 -0.005 0.000 0.856 84 A N 4.124 126.944 122.820 0.000 0.000 2.076 84 A HA -0.113 4.207 4.320 0.000 0.000 0.220 84 A C 2.045 179.636 177.584 0.010 0.000 1.160 84 A CA 2.057 54.098 52.037 0.006 0.000 0.653 84 A CB -1.043 17.959 19.000 0.004 0.000 0.801 84 A HN 0.581 nan 8.150 nan 0.000 0.455 85 A N -2.164 120.661 122.820 0.009 0.000 2.044 85 A HA 0.608 4.928 4.320 0.000 0.000 0.213 85 A C 1.044 178.637 177.584 0.015 0.000 1.169 85 A CA 1.406 53.449 52.037 0.011 0.000 0.724 85 A CB -0.379 18.626 19.000 0.008 0.000 0.840 85 A HN 2.219 nan 8.150 nan 0.000 0.463 86 A N 0.000 122.829 122.820 0.014 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.048 52.037 0.019 0.000 0.836 86 A CB 0.000 19.015 19.000 0.024 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486