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 1owf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTKSELIERL ATQQSHIPAK TVEDAVKEML EHMASTLAQG ERIAIRGFGS DATA SEQUENCE FSLHYRAPRT GRNPKTGDKV ELEGKYVPHF KPGKELRDRA NIYG 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 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.304 55.300 0.008 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 T N 0.451 115.005 114.554 0.000 0.000 2.824 2 T HA 0.367 4.705 4.350 -0.020 0.000 0.277 2 T C 0.835 175.531 174.700 -0.006 0.000 0.975 2 T CA -0.372 61.727 62.100 -0.003 0.000 0.966 2 T CB 1.584 70.450 68.868 -0.004 0.000 1.054 2 T HN 0.871 nan 8.240 nan 0.000 0.533 3 K N 0.173 120.567 120.400 -0.010 0.000 2.057 3 K HA -0.150 4.158 4.320 -0.020 0.000 0.207 3 K C 2.499 179.090 176.600 -0.015 0.000 1.049 3 K CA 1.775 58.053 56.287 -0.015 0.000 0.931 3 K CB -0.548 31.940 32.500 -0.019 0.000 0.714 3 K HN 0.726 nan 8.250 nan 0.000 0.440 4 S N 0.313 116.006 115.700 -0.012 0.000 2.402 4 S HA -0.130 4.328 4.470 -0.020 0.000 0.229 4 S C 1.650 176.243 174.600 -0.011 0.000 1.021 4 S CA 1.111 59.303 58.200 -0.012 0.000 0.974 4 S CB -0.236 62.958 63.200 -0.010 0.000 0.800 4 S HN 0.395 nan 8.310 nan 0.000 0.484 5 E N 0.798 120.992 120.200 -0.009 0.000 2.152 5 E HA -0.014 4.324 4.350 -0.020 0.000 0.192 5 E C 1.966 178.561 176.600 -0.008 0.000 0.983 5 E CA 0.829 57.225 56.400 -0.007 0.000 0.818 5 E CB -0.282 29.416 29.700 -0.003 0.000 0.758 5 E HN 0.432 nan 8.360 nan 0.000 0.467 6 L N 1.242 122.459 121.223 -0.009 0.000 2.056 6 L HA -0.137 4.191 4.340 -0.020 0.000 0.207 6 L C 1.958 178.817 176.870 -0.017 0.000 1.078 6 L CA 1.533 56.366 54.840 -0.011 0.000 0.749 6 L CB -0.324 41.727 42.059 -0.014 0.000 0.901 6 L HN 0.089 nan 8.230 nan 0.000 0.433 7 I N -0.397 120.162 120.570 -0.019 0.000 2.163 7 I HA -0.307 3.852 4.170 -0.020 0.000 0.243 7 I C 2.421 178.525 176.117 -0.022 0.000 1.085 7 I CA 1.610 62.897 61.300 -0.022 0.000 1.347 7 I CB -0.390 37.598 38.000 -0.021 0.000 1.044 7 I HN 0.366 nan 8.210 nan 0.000 0.408 8 E N 0.631 120.820 120.200 -0.018 0.000 2.077 8 E HA -0.220 4.118 4.350 -0.020 0.000 0.193 8 E C 2.349 178.937 176.600 -0.020 0.000 0.989 8 E CA 1.098 57.487 56.400 -0.018 0.000 0.800 8 E CB -0.090 29.602 29.700 -0.013 0.000 0.746 8 E HN 0.437 nan 8.360 nan 0.000 0.452 9 R N 0.414 120.904 120.500 -0.016 0.000 2.096 9 R HA -0.092 4.236 4.340 -0.020 0.000 0.235 9 R C 2.469 178.756 176.300 -0.022 0.000 1.127 9 R CA 0.894 56.985 56.100 -0.015 0.000 0.968 9 R CB -0.300 29.995 30.300 -0.008 0.000 0.861 9 R HN 0.189 nan 8.270 nan 0.000 0.440 10 L N 0.198 121.405 121.223 -0.026 0.000 2.005 10 L HA -0.124 4.204 4.340 -0.020 0.000 0.207 10 L C 2.765 179.603 176.870 -0.053 0.000 1.072 10 L CA 1.175 55.993 54.840 -0.037 0.000 0.744 10 L CB -0.747 41.291 42.059 -0.036 0.000 0.895 10 L HN 0.230 nan 8.230 nan 0.000 0.433 11 A N 0.044 122.835 122.820 -0.048 0.000 1.884 11 A HA -0.278 4.030 4.320 -0.020 0.000 0.219 11 A C 2.313 179.860 177.584 -0.063 0.000 1.197 11 A CA 2.756 54.760 52.037 -0.056 0.000 0.637 11 A CB -1.175 17.802 19.000 -0.040 0.000 0.827 11 A HN 0.444 nan 8.150 nan 0.000 0.450 12 T N -0.269 114.257 114.554 -0.046 0.000 2.502 12 T HA -0.230 4.108 4.350 -0.020 0.000 0.258 12 T C 1.860 176.529 174.700 -0.052 0.000 1.146 12 T CA 1.651 63.727 62.100 -0.040 0.000 1.208 12 T CB -0.570 68.283 68.868 -0.026 0.000 0.864 12 T HN 0.620 nan 8.240 nan 0.000 0.402 13 Q N 0.896 120.670 119.800 -0.044 0.000 2.009 13 Q HA -0.256 4.072 4.340 -0.020 0.000 0.270 13 Q C 0.953 176.908 176.000 -0.076 0.000 1.071 13 Q CA 1.984 57.761 55.803 -0.044 0.000 0.910 13 Q CB -0.455 28.261 28.738 -0.036 0.000 1.015 13 Q HN 0.644 nan 8.270 nan 0.000 0.451 14 Q N 1.018 120.729 119.800 -0.148 0.000 2.431 14 Q HA 0.132 4.460 4.340 -0.020 0.000 0.234 14 Q C 0.082 175.842 176.000 -0.400 0.000 1.203 14 Q CA 0.534 56.130 55.803 -0.346 0.000 0.902 14 Q CB 0.438 28.827 28.738 -0.581 0.000 1.455 14 Q HN 0.300 nan 8.270 nan 0.000 0.515 15 S N 1.200 116.785 115.700 -0.192 0.000 2.803 15 S HA -0.102 4.357 4.470 -0.020 0.000 0.226 15 S C 0.380 174.943 174.600 -0.062 0.000 0.962 15 S CA 0.479 58.616 58.200 -0.104 0.000 0.968 15 S CB -0.793 62.391 63.200 -0.027 0.000 0.786 15 S HN 0.873 nan 8.310 nan 0.000 0.527 16 H N -0.714 118.355 119.070 -0.001 0.000 2.652 16 H HA 0.575 5.119 4.556 -0.020 0.000 0.274 16 H C 0.003 175.329 175.328 -0.002 0.000 1.021 16 H CA -0.805 55.242 56.048 -0.001 0.000 1.187 16 H CB -0.182 29.579 29.762 -0.001 0.000 1.505 16 H HN 0.440 nan 8.280 nan 0.000 0.530 17 I N 1.862 122.367 120.570 -0.109 0.000 2.466 17 I HA 0.335 4.493 4.170 -0.020 0.000 0.289 17 I C -2.569 173.518 176.117 -0.049 0.000 1.026 17 I CA -2.681 58.600 61.300 -0.032 0.000 1.078 17 I CB 2.397 40.364 38.000 -0.055 0.000 1.249 17 I HN -0.077 nan 8.210 nan 0.000 0.429 18 P HA -0.022 nan 4.420 nan 0.000 0.264 18 P C 0.530 177.814 177.300 -0.027 0.000 1.183 18 P CA 0.179 63.268 63.100 -0.018 0.000 0.763 18 P CB 0.850 32.545 31.700 -0.007 0.000 0.807 19 A N 4.272 127.076 122.820 -0.028 0.000 1.873 19 A HA -0.269 4.039 4.320 -0.020 0.000 0.218 19 A C 2.078 179.648 177.584 -0.022 0.000 1.193 19 A CA 2.127 54.147 52.037 -0.028 0.000 0.629 19 A CB -1.026 17.959 19.000 -0.024 0.000 0.826 19 A HN 0.461 nan 8.150 nan 0.000 0.447 20 K N -0.416 119.973 120.400 -0.017 0.000 2.103 20 K HA -0.104 4.205 4.320 -0.020 0.000 0.207 20 K C 1.936 178.527 176.600 -0.015 0.000 1.048 20 K CA 2.248 58.526 56.287 -0.015 0.000 0.930 20 K CB -0.869 31.625 32.500 -0.011 0.000 0.716 20 K HN 0.474 nan 8.250 nan 0.000 0.444 21 T N -0.096 114.449 114.554 -0.014 0.000 2.777 21 T HA -0.092 4.246 4.350 -0.020 0.000 0.266 21 T C 1.778 176.468 174.700 -0.016 0.000 1.040 21 T CA 1.473 63.566 62.100 -0.012 0.000 1.141 21 T CB -0.254 68.609 68.868 -0.007 0.000 0.868 21 T HN -0.016 nan 8.240 nan 0.000 0.444 22 V N 1.493 121.394 119.914 -0.022 0.000 2.407 22 V HA -0.163 3.946 4.120 -0.020 0.000 0.248 22 V C 2.532 178.612 176.094 -0.023 0.000 1.055 22 V CA 1.644 63.928 62.300 -0.026 0.000 1.049 22 V CB -0.583 31.219 31.823 -0.035 0.000 0.662 22 V HN 0.537 nan 8.190 nan 0.000 0.455 23 E N 0.240 120.427 120.200 -0.021 0.000 2.031 23 E HA -0.271 4.067 4.350 -0.020 0.000 0.193 23 E C 1.929 178.517 176.600 -0.019 0.000 0.994 23 E CA 1.709 58.097 56.400 -0.020 0.000 0.800 23 E CB -0.105 29.584 29.700 -0.018 0.000 0.752 23 E HN 0.614 nan 8.360 nan 0.000 0.447 24 D N 0.152 120.542 120.400 -0.017 0.000 2.144 24 D HA -0.153 4.475 4.640 -0.020 0.000 0.199 24 D C 1.815 178.105 176.300 -0.017 0.000 0.984 24 D CA 1.222 55.212 54.000 -0.017 0.000 0.834 24 D CB -0.231 40.560 40.800 -0.015 0.000 0.955 24 D HN 0.265 nan 8.370 nan 0.000 0.465 25 A N 0.868 123.679 122.820 -0.016 0.000 1.877 25 A HA -0.129 4.179 4.320 -0.020 0.000 0.216 25 A C 2.593 180.167 177.584 -0.017 0.000 1.186 25 A CA 1.194 53.222 52.037 -0.014 0.000 0.620 25 A CB -0.797 18.196 19.000 -0.012 0.000 0.822 25 A HN 0.133 nan 8.150 nan 0.000 0.443 26 V N 0.297 120.197 119.914 -0.023 0.000 2.343 26 V HA -0.276 3.832 4.120 -0.020 0.000 0.247 26 V C 2.469 178.545 176.094 -0.029 0.000 1.051 26 V CA 2.361 64.643 62.300 -0.030 0.000 1.036 26 V CB -0.670 31.134 31.823 -0.032 0.000 0.654 26 V HN 0.536 nan 8.190 nan 0.000 0.451 27 K N -0.425 119.960 120.400 -0.025 0.000 2.097 27 K HA -0.191 4.117 4.320 -0.020 0.000 0.206 27 K C 2.275 178.863 176.600 -0.020 0.000 1.049 27 K CA 1.258 57.531 56.287 -0.024 0.000 0.933 27 K CB -0.200 32.288 32.500 -0.021 0.000 0.717 27 K HN 0.358 nan 8.250 nan 0.000 0.442 28 E N 1.275 121.465 120.200 -0.016 0.000 2.106 28 E HA -0.120 4.218 4.350 -0.020 0.000 0.192 28 E C 1.897 178.508 176.600 0.017 0.000 0.984 28 E CA 1.101 57.495 56.400 -0.010 0.000 0.806 28 E CB 0.063 29.753 29.700 -0.017 0.000 0.750 28 E HN 0.293 nan 8.360 nan 0.000 0.458 29 M N 0.043 119.650 119.600 0.013 0.000 2.117 29 M HA -0.140 4.328 4.480 -0.020 0.000 0.262 29 M C 2.523 178.819 176.300 -0.007 0.000 1.065 29 M CA 1.147 56.462 55.300 0.024 0.000 1.114 29 M CB -0.271 32.317 32.600 -0.021 0.000 1.361 29 M HN 0.082 nan 8.290 nan 0.000 0.408 30 L N -0.167 121.034 121.223 -0.038 0.000 2.093 30 L HA -0.200 4.129 4.340 -0.020 0.000 0.208 30 L C 2.503 179.345 176.870 -0.047 0.000 1.085 30 L CA 1.076 55.875 54.840 -0.069 0.000 0.755 30 L CB -0.519 41.500 42.059 -0.067 0.000 0.904 30 L HN 0.276 nan 8.230 nan 0.000 0.435 31 E N -0.405 119.788 120.200 -0.012 0.000 2.106 31 E HA -0.259 4.079 4.350 -0.020 0.000 0.192 31 E C 2.046 178.674 176.600 0.047 0.000 0.984 31 E CA 1.432 57.832 56.400 -0.001 0.000 0.806 31 E CB -0.193 29.503 29.700 -0.006 0.000 0.750 31 E HN 0.507 nan 8.360 nan 0.000 0.458 32 H N -0.835 118.196 119.070 -0.064 0.000 2.353 32 H HA -0.069 4.476 4.556 -0.019 0.000 0.300 32 H C 1.972 177.255 175.328 -0.075 0.000 1.090 32 H CA 1.534 57.547 56.048 -0.058 0.000 1.327 32 H CB 0.084 29.815 29.762 -0.052 0.000 1.383 32 H HN 0.215 nan 8.280 nan 0.000 0.508 33 M N 0.025 119.588 119.600 -0.061 0.000 2.099 33 M HA -0.122 4.346 4.480 -0.020 0.000 0.262 33 M C 2.839 179.046 176.300 -0.154 0.000 1.067 33 M CA 1.354 56.538 55.300 -0.195 0.000 1.124 33 M CB -0.107 32.320 32.600 -0.288 0.000 1.353 33 M HN 0.382 nan 8.290 nan 0.000 0.410 34 A N 0.651 123.403 122.820 -0.113 0.000 1.865 34 A HA -0.202 4.106 4.320 -0.020 0.000 0.217 34 A C 2.312 179.874 177.584 -0.037 0.000 1.191 34 A CA 2.451 54.438 52.037 -0.083 0.000 0.623 34 A CB -1.155 17.810 19.000 -0.059 0.000 0.826 34 A HN 0.592 nan 8.150 nan 0.000 0.444 35 S N -0.976 114.723 115.700 -0.003 0.000 2.399 35 S HA -0.157 4.301 4.470 -0.020 0.000 0.231 35 S C 1.831 176.444 174.600 0.022 0.000 1.022 35 S CA 1.958 60.169 58.200 0.017 0.000 0.983 35 S CB -1.247 61.975 63.200 0.037 0.000 0.803 35 S HN 0.505 nan 8.310 nan 0.000 0.480 36 T N 3.090 117.657 114.554 0.022 0.000 2.708 36 T HA 0.071 4.409 4.350 -0.020 0.000 0.266 36 T C 1.718 176.414 174.700 -0.007 0.000 1.037 36 T CA 1.599 63.704 62.100 0.007 0.000 1.146 36 T CB -0.533 68.308 68.868 -0.044 0.000 0.865 36 T HN 0.340 nan 8.240 nan 0.000 0.435 37 L N 0.684 121.893 121.223 -0.023 0.000 2.093 37 L HA -0.003 4.325 4.340 -0.020 0.000 0.208 37 L C 3.019 179.888 176.870 -0.001 0.000 1.085 37 L CA 1.041 55.878 54.840 -0.005 0.000 0.755 37 L CB -0.642 41.412 42.059 -0.009 0.000 0.904 37 L HN 0.228 nan 8.230 nan 0.000 0.435 38 A N -0.600 122.219 122.820 -0.002 0.000 2.019 38 A HA -0.212 4.096 4.320 -0.020 0.000 0.219 38 A C 2.127 179.709 177.584 -0.003 0.000 1.164 38 A CA 1.278 53.318 52.037 0.004 0.000 0.644 38 A CB -0.348 18.655 19.000 0.006 0.000 0.805 38 A HN 0.490 nan 8.150 nan 0.000 0.449 39 Q N -1.727 118.070 119.800 -0.005 0.000 2.444 39 Q HA 0.235 4.563 4.340 -0.020 0.000 0.206 39 Q C 1.055 177.039 176.000 -0.028 0.000 0.948 39 Q CA 0.365 56.163 55.803 -0.008 0.000 0.946 39 Q CB 0.094 28.835 28.738 0.004 0.000 1.027 39 Q HN 0.865 nan 8.270 nan 0.000 0.513 40 G N 1.517 110.291 108.800 -0.043 0.000 2.136 40 G HA2 -0.268 3.680 3.960 -0.020 0.000 0.242 40 G HA3 -0.268 3.680 3.960 -0.020 0.000 0.242 40 G C -0.178 174.694 174.900 -0.046 0.000 0.989 40 G CA 0.333 45.383 45.100 -0.083 0.000 0.682 40 G HN 0.297 nan 8.290 nan 0.000 0.522 41 E N 0.126 120.318 120.200 -0.013 0.000 2.222 41 E HA 0.732 5.070 4.350 -0.020 0.000 0.272 41 E C 0.907 177.527 176.600 0.034 0.000 0.982 41 E CA -0.907 55.498 56.400 0.008 0.000 0.842 41 E CB 0.615 30.322 29.700 0.010 0.000 1.144 41 E HN 0.415 nan 8.360 nan 0.000 0.397 42 R N 2.087 122.619 120.500 0.053 0.000 2.546 42 R HA 0.557 4.885 4.340 -0.020 0.000 0.266 42 R C -0.207 176.154 176.300 0.101 0.000 1.086 42 R CA -0.684 55.475 56.100 0.098 0.000 1.160 42 R CB 0.801 31.162 30.300 0.101 0.000 1.138 42 R HN 0.504 nan 8.270 nan 0.000 0.567 43 I N 0.539 121.217 120.570 0.180 0.000 2.465 43 I HA 0.403 4.561 4.170 -0.020 0.000 0.291 43 I C -0.657 175.598 176.117 0.230 0.000 1.014 43 I CA -0.638 60.779 61.300 0.196 0.000 1.093 43 I CB 2.166 40.330 38.000 0.273 0.000 1.267 43 I HN 0.610 nan 8.210 nan 0.000 0.431 44 A N 7.917 130.833 122.820 0.160 0.000 2.605 44 A HA 0.651 4.959 4.320 -0.020 0.000 0.293 44 A C -0.935 176.729 177.584 0.133 0.000 1.216 44 A CA -0.343 51.776 52.037 0.137 0.000 0.742 44 A CB 0.362 19.414 19.000 0.085 0.000 1.170 44 A HN 0.463 nan 8.150 nan 0.000 0.443 45 I N 3.388 124.074 120.570 0.194 0.000 2.359 45 I HA 0.318 4.476 4.170 -0.020 0.000 0.284 45 I C 0.077 176.303 176.117 0.182 0.000 1.018 45 I CA -0.668 60.744 61.300 0.188 0.000 1.173 45 I CB 0.826 38.975 38.000 0.249 0.000 1.326 45 I HN 0.523 nan 8.210 nan 0.000 0.462 46 R N 3.721 124.289 120.500 0.114 0.000 2.538 46 R HA 0.214 4.543 4.340 -0.020 0.000 0.282 46 R C 1.322 177.689 176.300 0.111 0.000 1.009 46 R CA 0.819 56.971 56.100 0.086 0.000 1.063 46 R CB -0.114 30.220 30.300 0.057 0.000 0.945 46 R HN 0.971 nan 8.270 nan 0.000 0.414 47 G N 1.687 110.537 108.800 0.085 0.000 2.234 47 G HA2 -0.361 3.587 3.960 -0.020 0.000 0.260 47 G HA3 -0.361 3.587 3.960 -0.020 0.000 0.260 47 G C 0.469 175.460 174.900 0.152 0.000 0.987 47 G CA 0.474 45.630 45.100 0.093 0.000 0.625 47 G HN 0.590 nan 8.290 nan 0.000 0.532 48 F N 0.902 120.880 119.950 0.047 0.000 2.532 48 F HA 0.531 5.047 4.527 -0.019 0.000 0.276 48 F C 1.294 177.150 175.800 0.094 0.000 0.911 48 F CA 2.109 60.170 58.000 0.101 0.000 1.196 48 F CB 0.941 40.028 39.000 0.145 0.000 1.087 48 F HN 0.925 nan 8.300 nan 0.000 0.775 49 G N -0.110 108.762 108.800 0.120 0.000 2.337 49 G HA2 0.390 4.338 3.960 -0.020 0.000 0.298 49 G HA3 0.390 4.338 3.960 -0.020 0.000 0.298 49 G C -1.796 173.094 174.900 -0.017 0.000 1.335 49 G CA -0.337 44.610 45.100 -0.256 0.000 0.875 49 G HN 0.641 nan 8.290 nan 0.000 0.579 50 S N -0.996 114.537 115.700 -0.278 0.000 2.542 50 S HA 0.867 5.325 4.470 -0.020 0.000 0.293 50 S C -1.225 173.333 174.600 -0.069 0.000 1.089 50 S CA -0.816 57.376 58.200 -0.014 0.000 0.961 50 S CB 1.920 65.119 63.200 -0.003 0.000 1.062 50 S HN 0.744 nan 8.310 nan 0.000 0.483 51 F N 1.654 121.721 119.950 0.194 0.000 2.480 51 F HA 0.778 5.294 4.527 -0.020 0.000 0.329 51 F C 0.902 176.784 175.800 0.137 0.000 1.091 51 F CA -0.128 57.990 58.000 0.196 0.000 0.972 51 F CB 2.403 41.517 39.000 0.191 0.000 1.150 51 F HN 0.980 nan 8.300 nan 0.000 0.467 52 S N 2.069 117.964 115.700 0.325 0.000 2.819 52 S HA 0.799 5.257 4.470 -0.020 0.000 0.299 52 S C -1.582 173.171 174.600 0.256 0.000 1.192 52 S CA -1.056 57.298 58.200 0.256 0.000 0.847 52 S CB 1.532 64.885 63.200 0.254 0.000 1.224 52 S HN 0.489 nan 8.310 nan 0.000 0.537 53 L N 1.274 122.659 121.223 0.270 0.000 2.341 53 L HA 0.551 4.879 4.340 -0.020 0.000 0.278 53 L C -0.614 176.578 176.870 0.536 0.000 1.005 53 L CA -0.567 54.471 54.840 0.330 0.000 0.818 53 L CB 1.605 43.789 42.059 0.208 0.000 1.259 53 L HN 0.759 nan 8.230 nan 0.000 0.418 54 H N 1.675 120.928 119.070 0.305 0.000 2.457 54 H HA 0.236 4.791 4.556 -0.002 0.000 0.335 54 H C -1.218 174.243 175.328 0.223 0.000 1.115 54 H CA -0.711 55.471 56.048 0.222 0.000 1.219 54 H CB 2.538 32.347 29.762 0.078 0.000 1.471 54 H HN 0.434 nan 8.280 nan 0.000 0.491 55 Y N 3.395 123.739 120.300 0.074 0.000 2.309 55 Y HA 0.170 4.697 4.550 -0.038 0.000 0.327 55 Y C -0.395 175.402 175.900 -0.172 0.000 1.172 55 Y CA -0.531 57.392 58.100 -0.295 0.000 1.280 55 Y CB 0.500 38.774 38.460 -0.310 0.000 1.234 55 Y HN 0.472 nan 8.280 nan 0.000 0.512 56 R N 4.778 124.720 120.500 -0.930 0.000 2.409 56 R HA 0.535 4.863 4.340 -0.020 0.000 0.313 56 R C -0.617 175.079 176.300 -1.007 0.000 0.953 56 R CA -0.800 54.907 56.100 -0.656 0.000 0.849 56 R CB 1.339 31.429 30.300 -0.350 0.000 1.171 56 R HN 0.841 nan 8.270 nan 0.000 0.458 57 A N 5.545 127.985 122.820 -0.634 0.000 2.466 57 A HA 0.342 4.650 4.320 -0.020 0.000 0.238 57 A C -1.703 175.747 177.584 -0.225 0.000 1.074 57 A CA -0.827 51.001 52.037 -0.348 0.000 0.774 57 A CB -0.372 18.601 19.000 -0.046 0.000 1.015 57 A HN 0.439 nan 8.150 nan 0.000 0.498 58 P HA 0.315 nan 4.420 nan 0.000 0.269 58 P C -0.659 176.608 177.300 -0.055 0.000 1.215 58 P CA 0.150 63.208 63.100 -0.071 0.000 0.780 58 P CB 0.533 32.223 31.700 -0.017 0.000 0.898 59 R N -1.332 119.140 120.500 -0.046 0.000 2.728 59 R HA 0.458 4.786 4.340 -0.020 0.000 0.274 59 R C -1.380 174.905 176.300 -0.026 0.000 1.032 59 R CA -0.894 55.185 56.100 -0.035 0.000 0.866 59 R CB -0.082 30.192 30.300 -0.043 0.000 1.263 59 R HN 0.186 nan 8.270 nan 0.000 0.475 60 T N 1.720 116.263 114.554 -0.019 0.000 2.875 60 T HA 0.349 4.688 4.350 -0.020 0.000 0.307 60 T C 0.387 175.078 174.700 -0.015 0.000 1.013 60 T CA -0.019 62.073 62.100 -0.014 0.000 0.970 60 T CB 0.812 69.674 68.868 -0.010 0.000 0.986 60 T HN 0.630 nan 8.240 nan 0.000 0.536 61 G N 2.617 111.407 108.800 -0.016 0.000 2.543 61 G HA2 0.705 4.653 3.960 -0.020 0.000 0.267 61 G HA3 0.705 4.653 3.960 -0.020 0.000 0.267 61 G C -0.369 174.525 174.900 -0.011 0.000 1.406 61 G CA -0.748 44.343 45.100 -0.015 0.000 1.048 61 G HN 0.475 nan 8.290 nan 0.000 0.548 62 R N -0.580 119.915 120.500 -0.009 0.000 2.707 62 R HA 0.239 4.567 4.340 -0.020 0.000 0.272 62 R C -1.309 174.988 176.300 -0.006 0.000 1.011 62 R CA -0.980 55.116 56.100 -0.007 0.000 0.893 62 R CB 1.524 31.820 30.300 -0.006 0.000 1.233 62 R HN 0.597 nan 8.270 nan 0.000 0.464 63 N N 3.828 122.526 118.700 -0.004 0.000 2.402 63 N HA 0.089 4.817 4.740 -0.020 0.000 0.252 63 N C -1.580 173.929 175.510 -0.003 0.000 1.118 63 N CA -1.555 51.493 53.050 -0.003 0.000 0.945 63 N CB 1.005 39.491 38.487 -0.002 0.000 1.147 63 N HN 0.240 nan 8.380 nan 0.000 0.495 64 P HA -0.129 nan 4.420 nan 0.000 0.228 64 P C 0.818 178.117 177.300 -0.001 0.000 1.151 64 P CA 1.011 64.110 63.100 -0.002 0.000 0.770 64 P CB 0.503 32.202 31.700 -0.002 0.000 0.786 65 K N 0.495 120.894 120.400 -0.001 0.000 2.166 65 K HA -0.020 4.289 4.320 -0.020 0.000 0.201 65 K C 1.828 178.428 176.600 -0.001 0.000 1.052 65 K CA 1.638 57.925 56.287 -0.001 0.000 0.969 65 K CB 0.028 32.528 32.500 -0.000 0.000 0.761 65 K HN 0.143 nan 8.250 nan 0.000 0.459 66 T N -4.415 110.138 114.554 -0.001 0.000 2.990 66 T HA 0.243 4.581 4.350 -0.020 0.000 0.250 66 T C 1.309 176.008 174.700 -0.001 0.000 1.041 66 T CA 0.546 62.645 62.100 -0.001 0.000 1.010 66 T CB 0.721 69.588 68.868 -0.001 0.000 1.003 66 T HN 0.324 nan 8.240 nan 0.000 0.499 67 G N 1.610 110.409 108.800 -0.002 0.000 2.179 67 G HA2 -0.208 3.740 3.960 -0.020 0.000 0.260 67 G HA3 -0.208 3.740 3.960 -0.020 0.000 0.260 67 G C -0.274 174.625 174.900 -0.002 0.000 0.977 67 G CA 0.071 45.170 45.100 -0.002 0.000 0.641 67 G HN 0.596 nan 8.290 nan 0.000 0.533 68 D N 1.191 121.590 120.400 -0.002 0.000 2.414 68 D HA 0.282 4.910 4.640 -0.020 0.000 0.242 68 D C 0.944 177.243 176.300 -0.003 0.000 1.129 68 D CA 0.365 54.364 54.000 -0.002 0.000 0.885 68 D CB 0.715 41.514 40.800 -0.002 0.000 1.198 68 D HN 0.344 nan 8.370 nan 0.000 0.437 69 K N 0.348 120.746 120.400 -0.003 0.000 2.319 69 K HA 0.339 4.647 4.320 -0.020 0.000 0.265 69 K C -0.425 176.173 176.600 -0.004 0.000 1.000 69 K CA -0.296 55.989 56.287 -0.004 0.000 0.943 69 K CB 1.194 33.691 32.500 -0.004 0.000 0.950 69 K HN 0.125 nan 8.250 nan 0.000 0.485 70 V N 2.384 122.294 119.914 -0.006 0.000 2.711 70 V HA 0.144 4.253 4.120 -0.020 0.000 0.304 70 V C -1.513 174.577 176.094 -0.008 0.000 1.097 70 V CA -0.723 61.573 62.300 -0.006 0.000 0.906 70 V CB 1.982 33.802 31.823 -0.006 0.000 1.015 70 V HN 0.653 nan 8.190 nan 0.000 0.427 71 E N 6.085 126.281 120.200 -0.007 0.000 2.105 71 E HA 0.424 4.762 4.350 -0.020 0.000 0.285 71 E C -0.913 175.680 176.600 -0.011 0.000 1.055 71 E CA -0.042 56.353 56.400 -0.008 0.000 0.843 71 E CB 1.329 31.026 29.700 -0.005 0.000 1.067 71 E HN 0.620 nan 8.360 nan 0.000 0.398 72 L N 3.674 124.886 121.223 -0.018 0.000 2.296 72 L HA 0.290 4.618 4.340 -0.020 0.000 0.286 72 L C 1.006 177.856 176.870 -0.033 0.000 1.023 72 L CA -0.732 54.093 54.840 -0.026 0.000 0.812 72 L CB 0.995 43.033 42.059 -0.036 0.000 1.223 72 L HN 0.409 nan 8.230 nan 0.000 0.421 73 E N 1.954 122.138 120.200 -0.026 0.000 2.342 73 E HA 0.430 4.768 4.350 -0.020 0.000 0.257 73 E C 0.300 176.863 176.600 -0.062 0.000 1.150 73 E CA -0.847 55.539 56.400 -0.023 0.000 0.926 73 E CB 0.713 30.414 29.700 0.002 0.000 1.074 73 E HN 0.612 nan 8.360 nan 0.000 0.449 74 G N 0.585 109.351 108.800 -0.057 0.000 2.554 74 G HA2 0.251 4.199 3.960 -0.020 0.000 0.238 74 G HA3 0.251 4.199 3.960 -0.020 0.000 0.238 74 G C -0.499 174.305 174.900 -0.161 0.000 1.259 74 G CA -0.086 44.909 45.100 -0.175 0.000 0.843 74 G HN 0.674 nan 8.290 nan 0.000 0.582 75 K N -0.467 119.716 120.400 -0.363 0.000 2.617 75 K HA 0.503 4.811 4.320 -0.020 0.000 0.293 75 K C -1.945 174.450 176.600 -0.341 0.000 1.034 75 K CA -1.136 55.040 56.287 -0.185 0.000 0.884 75 K CB 1.127 33.579 32.500 -0.080 0.000 1.541 75 K HN 0.379 nan 8.250 nan 0.000 0.409 76 Y N 0.026 120.359 120.300 0.055 0.000 2.468 76 Y HA 0.560 5.100 4.550 -0.017 0.000 0.342 76 Y C -0.405 175.540 175.900 0.074 0.000 1.021 76 Y CA -0.590 57.571 58.100 0.101 0.000 1.079 76 Y CB 2.547 41.093 38.460 0.143 0.000 1.226 76 Y HN 0.523 nan 8.280 nan 0.000 0.460 77 V N 0.243 120.308 119.914 0.252 0.000 2.925 77 V HA 0.756 4.865 4.120 -0.020 0.000 0.311 77 V C -3.137 173.071 176.094 0.190 0.000 1.104 77 V CA -3.178 59.224 62.300 0.170 0.000 0.954 77 V CB 2.075 33.963 31.823 0.108 0.000 1.022 77 V HN 0.481 nan 8.190 nan 0.000 0.427 78 P HA 0.335 nan 4.420 nan 0.000 0.271 78 P C -1.044 176.349 177.300 0.155 0.000 1.218 78 P CA 0.288 63.491 63.100 0.173 0.000 0.780 78 P CB 0.175 31.970 31.700 0.159 0.000 0.901 79 H N 2.305 121.390 119.070 0.024 0.000 2.865 79 H HA 0.445 4.998 4.556 -0.006 0.000 0.362 79 H C -1.939 173.404 175.328 0.024 0.000 1.114 79 H CA -0.671 55.298 56.048 -0.132 0.000 1.208 79 H CB 1.046 30.381 29.762 -0.712 0.000 1.727 79 H HN 0.248 nan 8.280 nan 0.000 0.534 80 F N 4.432 123.877 119.950 -0.842 0.000 2.520 80 F HA 0.426 4.941 4.527 -0.019 0.000 0.322 80 F C -1.091 174.224 175.800 -0.808 0.000 1.103 80 F CA -0.737 56.777 58.000 -0.809 0.000 0.926 80 F CB 1.315 39.876 39.000 -0.731 0.000 1.154 80 F HN 0.476 nan 8.300 nan 0.000 0.453 81 K N 7.665 127.306 120.400 -1.266 0.000 2.535 81 K HA 0.500 4.808 4.320 -0.020 0.000 0.253 81 K C -2.909 172.949 176.600 -1.237 0.000 0.953 81 K CA -2.090 53.646 56.287 -0.918 0.000 0.863 81 K CB 1.568 33.847 32.500 -0.368 0.000 1.111 81 K HN 0.291 nan 8.250 nan 0.000 0.431 82 P HA -0.001 nan 4.420 nan 0.000 0.265 82 P C -0.214 176.807 177.300 -0.465 0.000 1.193 82 P CA 0.034 62.658 63.100 -0.795 0.000 0.765 82 P CB 0.919 32.367 31.700 -0.419 0.000 0.823 83 G N 2.147 110.731 108.800 -0.359 0.000 2.562 83 G HA2 0.094 4.042 3.960 -0.020 0.000 0.275 83 G HA3 0.094 4.042 3.960 -0.020 0.000 0.275 83 G C 0.889 175.713 174.900 -0.128 0.000 1.196 83 G CA -0.482 44.506 45.100 -0.187 0.000 0.908 83 G HN 0.439 nan 8.290 nan 0.000 0.524 84 K N -0.520 119.834 120.400 -0.076 0.000 2.001 84 K HA -0.191 4.117 4.320 -0.020 0.000 0.214 84 K C 2.166 178.744 176.600 -0.035 0.000 1.050 84 K CA 2.117 58.373 56.287 -0.051 0.000 0.934 84 K CB -0.227 32.255 32.500 -0.029 0.000 0.718 84 K HN 0.681 nan 8.250 nan 0.000 0.443 85 E N 0.240 120.431 120.200 -0.015 0.000 2.118 85 E HA -0.227 4.112 4.350 -0.020 0.000 0.195 85 E C 2.091 178.688 176.600 -0.004 0.000 0.992 85 E CA 1.243 57.645 56.400 0.004 0.000 0.804 85 E CB -0.056 29.664 29.700 0.032 0.000 0.741 85 E HN 0.272 nan 8.360 nan 0.000 0.458 86 L N 1.090 122.293 121.223 -0.034 0.000 2.056 86 L HA -0.113 4.215 4.340 -0.020 0.000 0.207 86 L C 2.283 179.115 176.870 -0.063 0.000 1.078 86 L CA 1.497 56.300 54.840 -0.061 0.000 0.749 86 L CB -0.257 41.697 42.059 -0.176 0.000 0.901 86 L HN -0.013 nan 8.230 nan 0.000 0.433 87 R N -0.146 120.307 120.500 -0.079 0.000 2.082 87 R HA -0.163 4.165 4.340 -0.020 0.000 0.234 87 R C 1.966 178.249 176.300 -0.028 0.000 1.136 87 R CA 1.821 57.882 56.100 -0.064 0.000 0.935 87 R CB -0.795 29.460 30.300 -0.074 0.000 0.842 87 R HN 0.453 nan 8.270 nan 0.000 0.430 88 D N 0.278 120.666 120.400 -0.020 0.000 2.104 88 D HA -0.166 4.462 4.640 -0.020 0.000 0.194 88 D C 2.023 178.328 176.300 0.008 0.000 0.994 88 D CA 1.329 55.328 54.000 -0.002 0.000 0.830 88 D CB -0.283 40.517 40.800 -0.001 0.000 0.959 88 D HN 0.220 nan 8.370 nan 0.000 0.452 89 R N 0.534 121.039 120.500 0.008 0.000 2.120 89 R HA 0.018 4.346 4.340 -0.020 0.000 0.234 89 R C 2.229 178.542 176.300 0.021 0.000 1.123 89 R CA 1.139 57.249 56.100 0.017 0.000 0.975 89 R CB -0.156 30.159 30.300 0.024 0.000 0.866 89 R HN 0.118 nan 8.270 nan 0.000 0.446 90 A N 1.221 124.050 122.820 0.015 0.000 1.970 90 A HA -0.079 4.229 4.320 -0.020 0.000 0.216 90 A C 0.970 178.580 177.584 0.042 0.000 1.170 90 A CA 0.338 52.388 52.037 0.022 0.000 0.645 90 A CB -0.268 18.736 19.000 0.007 0.000 0.816 90 A HN 0.201 nan 8.150 nan 0.000 0.447 91 N N 1.228 119.953 118.700 0.042 0.000 2.402 91 N HA 0.187 4.915 4.740 -0.020 0.000 0.259 91 N C 0.879 176.453 175.510 0.105 0.000 1.167 91 N CA -0.027 53.072 53.050 0.081 0.000 0.949 91 N CB 0.010 38.529 38.487 0.054 0.000 1.212 91 N HN 0.494 nan 8.380 nan 0.000 0.493 92 I N 0.526 121.183 120.570 0.145 0.000 2.353 92 I HA 0.001 4.159 4.170 -0.020 0.000 0.248 92 I C 0.202 176.337 176.117 0.029 0.000 1.119 92 I CA 0.358 61.693 61.300 0.058 0.000 1.417 92 I CB -0.491 37.503 38.000 -0.011 0.000 1.078 92 I HN 0.180 nan 8.210 nan 0.000 0.421 93 Y N 2.767 123.065 120.300 -0.004 0.000 2.379 93 Y HA 0.349 4.889 4.550 -0.017 0.000 0.354 93 Y C 1.648 177.545 175.900 -0.005 0.000 1.269 93 Y CA 0.125 58.222 58.100 -0.004 0.000 1.532 93 Y CB -0.374 38.083 38.460 -0.005 0.000 1.371 93 Y HN 0.065 nan 8.280 nan 0.000 0.666 94 G N 0.000 108.887 108.800 0.146 0.000 5.446 94 G HA2 0.000 3.948 3.960 -0.020 0.000 0.244 94 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 94 G CA 0.000 45.147 45.100 0.078 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925