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 3hof_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.326 177.300 0.043 0.000 1.155 1 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 1 P CB 0.000 31.670 31.700 -0.050 0.000 0.726 2 M N 2.719 122.388 119.600 0.114 0.000 2.197 2 M HA 0.649 5.130 4.480 0.001 0.000 0.301 2 M C -1.965 174.496 176.300 0.269 0.000 0.987 2 M CA -0.674 54.715 55.300 0.148 0.000 0.921 2 M CB 1.415 34.059 32.600 0.073 0.000 1.569 2 M HN 0.397 nan 8.290 nan 0.000 0.431 3 F N 6.617 126.611 119.950 0.073 0.000 2.493 3 F HA 0.712 5.240 4.527 0.001 0.000 0.329 3 F C -1.752 174.094 175.800 0.077 0.000 1.126 3 F CA -0.836 57.202 58.000 0.063 0.000 0.937 3 F CB 1.100 40.100 39.000 -0.000 0.000 1.146 3 F HN 0.500 nan 8.300 nan 0.000 0.442 4 I N 6.824 126.972 120.570 -0.703 0.000 2.465 4 I HA 0.521 4.692 4.170 0.001 0.000 0.291 4 I C -1.205 174.400 176.117 -0.852 0.000 1.014 4 I CA -1.167 59.786 61.300 -0.579 0.000 1.093 4 I CB 2.021 39.871 38.000 -0.249 0.000 1.267 4 I HN 0.420 nan 8.210 nan 0.000 0.431 5 V N 6.015 125.576 119.914 -0.589 0.000 2.531 5 V HA 0.528 4.649 4.120 0.001 0.000 0.301 5 V C -1.062 174.912 176.094 -0.199 0.000 1.034 5 V CA -0.265 61.828 62.300 -0.344 0.000 0.865 5 V CB 1.909 33.654 31.823 -0.130 0.000 0.995 5 V HN 0.790 nan 8.190 nan 0.000 0.424 6 N N 3.522 122.141 118.700 -0.135 0.000 2.408 6 N HA 0.738 5.478 4.740 0.001 0.000 0.280 6 N C -0.814 174.680 175.510 -0.027 0.000 1.002 6 N CA -0.213 52.785 53.050 -0.087 0.000 0.907 6 N CB 2.015 40.459 38.487 -0.072 0.000 1.161 6 N HN 0.785 nan 8.380 nan 0.000 0.488 7 T N 0.072 114.615 114.554 -0.019 0.000 2.894 7 T HA 0.247 4.598 4.350 0.001 0.000 0.309 7 T C -0.024 174.671 174.700 -0.008 0.000 1.208 7 T CA -0.785 61.311 62.100 -0.006 0.000 1.016 7 T CB 0.651 69.514 68.868 -0.008 0.000 1.192 7 T HN 0.612 nan 8.240 nan 0.000 0.491 8 N N 2.286 120.983 118.700 -0.005 0.000 2.461 8 N HA 0.042 4.782 4.740 0.001 0.000 0.188 8 N C 0.490 175.989 175.510 -0.018 0.000 1.134 8 N CA 0.047 53.093 53.050 -0.006 0.000 0.878 8 N CB -0.363 38.125 38.487 0.002 0.000 0.972 8 N HN 0.319 nan 8.380 nan 0.000 0.456 9 V N 2.574 122.471 119.914 -0.029 0.000 2.763 9 V HA 0.117 4.237 4.120 0.001 0.000 0.306 9 V C -1.896 174.176 176.094 -0.038 0.000 1.059 9 V CA -0.944 61.331 62.300 -0.043 0.000 1.138 9 V CB 0.649 32.432 31.823 -0.066 0.000 0.940 9 V HN 0.192 nan 8.190 nan 0.000 0.489 10 P HA 0.189 nan 4.420 nan 0.000 0.274 10 P C 0.583 177.864 177.300 -0.032 0.000 1.237 10 P CA -0.401 62.683 63.100 -0.027 0.000 0.793 10 P CB 0.620 32.306 31.700 -0.023 0.000 0.977 11 R N 2.175 122.665 120.500 -0.017 0.000 2.091 11 R HA -0.189 4.151 4.340 0.001 0.000 0.238 11 R C 1.875 178.163 176.300 -0.019 0.000 1.136 11 R CA 1.992 58.085 56.100 -0.011 0.000 0.959 11 R CB -0.919 29.383 30.300 0.005 0.000 0.856 11 R HN 0.539 nan 8.270 nan 0.000 0.437 12 A N -0.152 122.657 122.820 -0.018 0.000 2.024 12 A HA -0.106 4.214 4.320 0.001 0.000 0.220 12 A C 1.988 179.552 177.584 -0.034 0.000 1.164 12 A CA 1.807 53.832 52.037 -0.019 0.000 0.643 12 A CB -0.235 18.756 19.000 -0.015 0.000 0.806 12 A HN 0.393 nan 8.150 nan 0.000 0.451 13 S N -0.759 114.910 115.700 -0.051 0.000 2.558 13 S HA 0.130 4.600 4.470 0.001 0.000 0.217 13 S C 0.457 174.983 174.600 -0.124 0.000 0.975 13 S CA -0.034 58.120 58.200 -0.076 0.000 0.912 13 S CB -0.058 63.095 63.200 -0.078 0.000 0.776 13 S HN 0.245 nan 8.310 nan 0.000 0.526 14 V N 5.415 125.257 119.914 -0.121 0.000 2.415 14 V HA 0.193 4.313 4.120 0.001 0.000 0.267 14 V C -1.907 174.125 176.094 -0.102 0.000 1.042 14 V CA -1.766 60.422 62.300 -0.186 0.000 1.000 14 V CB 0.037 31.799 31.823 -0.102 0.000 1.015 14 V HN 0.216 nan 8.190 nan 0.000 0.478 15 P HA 0.206 nan 4.420 nan 0.000 0.275 15 P C -0.509 176.827 177.300 0.061 0.000 1.228 15 P CA -0.586 62.504 63.100 -0.018 0.000 0.786 15 P CB 0.679 32.371 31.700 -0.014 0.000 0.927 16 D N 0.964 121.396 120.400 0.053 0.000 2.533 16 D HA 0.209 4.850 4.640 0.001 0.000 0.236 16 D C 1.633 177.991 176.300 0.096 0.000 1.137 16 D CA 2.004 56.045 54.000 0.069 0.000 0.867 16 D CB -0.156 40.671 40.800 0.045 0.000 1.170 16 D HN 0.724 nan 8.370 nan 0.000 0.474 17 G N 1.895 110.761 108.800 0.109 0.000 2.175 17 G HA2 -0.359 3.601 3.960 0.001 0.000 0.244 17 G HA3 -0.359 3.601 3.960 0.001 0.000 0.244 17 G C 0.865 175.856 174.900 0.152 0.000 0.982 17 G CA 0.194 45.358 45.100 0.105 0.000 0.641 17 G HN 0.469 nan 8.290 nan 0.000 0.527 18 F N 1.201 121.170 119.950 0.031 0.000 2.102 18 F HA 0.173 4.701 4.527 0.000 0.000 0.298 18 F C 2.528 178.361 175.800 0.054 0.000 1.105 18 F CA 2.108 60.132 58.000 0.041 0.000 1.239 18 F CB -0.355 38.672 39.000 0.045 0.000 0.991 18 F HN 0.204 nan 8.300 nan 0.000 0.474 19 L N -0.891 120.346 121.223 0.022 0.000 2.046 19 L HA -0.236 4.104 4.340 0.001 0.000 0.208 19 L C 2.488 179.316 176.870 -0.071 0.000 1.077 19 L CA 1.502 56.307 54.840 -0.059 0.000 0.747 19 L CB -0.940 41.144 42.059 0.040 0.000 0.896 19 L HN 0.072 nan 8.230 nan 0.000 0.432 20 S N -0.630 115.056 115.700 -0.023 0.000 2.383 20 S HA -0.222 4.248 4.470 0.001 0.000 0.227 20 S C 1.853 176.424 174.600 -0.048 0.000 1.026 20 S CA 1.332 59.519 58.200 -0.022 0.000 0.981 20 S CB -0.127 63.076 63.200 0.005 0.000 0.818 20 S HN 0.422 nan 8.310 nan 0.000 0.472 21 E N 1.153 121.318 120.200 -0.060 0.000 2.047 21 E HA -0.102 4.248 4.350 0.001 0.000 0.191 21 E C 1.977 178.495 176.600 -0.138 0.000 0.987 21 E CA 0.815 57.173 56.400 -0.071 0.000 0.799 21 E CB -0.175 29.510 29.700 -0.024 0.000 0.752 21 E HN 0.397 nan 8.360 nan 0.000 0.449 22 L N 0.439 121.512 121.223 -0.251 0.000 2.013 22 L HA -0.224 4.116 4.340 0.001 0.000 0.212 22 L C 2.668 179.440 176.870 -0.163 0.000 1.073 22 L CA 1.759 56.438 54.840 -0.269 0.000 0.753 22 L CB -0.645 41.218 42.059 -0.326 0.000 0.890 22 L HN 0.256 nan 8.230 nan 0.000 0.432 23 T N -1.224 113.267 114.554 -0.106 0.000 2.708 23 T HA -0.290 4.060 4.350 0.001 0.000 0.266 23 T C 1.800 176.462 174.700 -0.063 0.000 1.037 23 T CA 1.693 63.755 62.100 -0.063 0.000 1.146 23 T CB -0.216 68.630 68.868 -0.036 0.000 0.865 23 T HN 0.397 nan 8.240 nan 0.000 0.435 24 Q N 0.266 120.030 119.800 -0.059 0.000 2.050 24 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 24 Q C 2.307 178.276 176.000 -0.052 0.000 0.980 24 Q CA 1.212 56.988 55.803 -0.045 0.000 0.840 24 Q CB -0.050 28.668 28.738 -0.034 0.000 0.898 24 Q HN 0.370 nan 8.270 nan 0.000 0.424 25 Q N 0.190 119.946 119.800 -0.072 0.000 2.172 25 Q HA -0.036 4.304 4.340 0.001 0.000 0.200 25 Q C 2.231 178.177 176.000 -0.090 0.000 0.964 25 Q CA 0.808 56.567 55.803 -0.072 0.000 0.855 25 Q CB -0.040 28.650 28.738 -0.081 0.000 0.918 25 Q HN 0.455 nan 8.270 nan 0.000 0.444 26 L N 0.056 121.200 121.223 -0.131 0.000 2.093 26 L HA -0.118 4.223 4.340 0.001 0.000 0.208 26 L C 2.425 179.232 176.870 -0.104 0.000 1.085 26 L CA 0.969 55.713 54.840 -0.160 0.000 0.755 26 L CB -0.585 41.359 42.059 -0.193 0.000 0.904 26 L HN 0.100 nan 8.230 nan 0.000 0.435 27 A N -0.278 122.502 122.820 -0.068 0.000 1.883 27 A HA -0.316 4.005 4.320 0.001 0.000 0.217 27 A C 2.202 179.772 177.584 -0.024 0.000 1.186 27 A CA 2.089 54.104 52.037 -0.038 0.000 0.624 27 A CB -0.607 18.378 19.000 -0.024 0.000 0.822 27 A HN 0.407 nan 8.150 nan 0.000 0.444 28 Q N -0.256 119.530 119.800 -0.022 0.000 2.061 28 Q HA -0.073 4.268 4.340 0.001 0.000 0.204 28 Q C 2.053 178.061 176.000 0.013 0.000 0.984 28 Q CA 2.445 58.245 55.803 -0.006 0.000 0.846 28 Q CB -0.575 28.158 28.738 -0.008 0.000 0.902 28 Q HN 0.564 nan 8.270 nan 0.000 0.421 29 A N -0.724 122.108 122.820 0.021 0.000 1.929 29 A HA -0.104 4.216 4.320 0.001 0.000 0.216 29 A C 2.181 179.867 177.584 0.170 0.000 1.176 29 A CA 1.887 53.987 52.037 0.104 0.000 0.628 29 A CB -0.845 18.245 19.000 0.150 0.000 0.816 29 A HN 0.607 nan 8.150 nan 0.000 0.444 30 T N -5.048 109.537 114.554 0.052 0.000 3.065 30 T HA 0.395 4.745 4.350 0.001 0.000 0.252 30 T C 1.522 176.239 174.700 0.028 0.000 1.099 30 T CA 1.110 63.235 62.100 0.042 0.000 1.063 30 T CB 0.191 68.999 68.868 -0.101 0.000 0.948 30 T HN 1.635 nan 8.240 nan 0.000 0.506 31 G N 1.701 110.511 108.800 0.017 0.000 2.212 31 G HA2 -0.272 3.688 3.960 0.001 0.000 0.266 31 G HA3 -0.272 3.688 3.960 0.001 0.000 0.266 31 G C 0.133 175.033 174.900 0.001 0.000 0.978 31 G CA 0.350 45.456 45.100 0.009 0.000 0.632 31 G HN 0.652 nan 8.290 nan 0.000 0.537 32 K N 1.072 121.465 120.400 -0.011 0.000 2.202 32 K HA 0.401 4.721 4.320 0.001 0.000 0.264 32 K C -2.472 174.146 176.600 0.029 0.000 1.010 32 K CA -1.566 54.717 56.287 -0.005 0.000 0.940 32 K CB 0.690 33.167 32.500 -0.038 0.000 0.983 32 K HN 0.045 nan 8.250 nan 0.000 0.475 33 P HA 0.053 nan 4.420 nan 0.000 0.271 33 P C -2.038 175.298 177.300 0.060 0.000 1.216 33 P CA -1.275 61.878 63.100 0.088 0.000 0.771 33 P CB 0.322 32.121 31.700 0.164 0.000 0.864 34 P HA -0.190 nan 4.420 nan 0.000 0.220 34 P C 1.215 178.485 177.300 -0.051 0.000 1.148 34 P CA 1.428 64.518 63.100 -0.018 0.000 0.803 34 P CB -0.158 31.527 31.700 -0.025 0.000 0.782 35 Q N -1.035 118.692 119.800 -0.121 0.000 2.297 35 Q HA -0.170 4.170 4.340 0.001 0.000 0.208 35 Q C 1.042 176.824 176.000 -0.363 0.000 0.981 35 Q CA 1.543 57.185 55.803 -0.268 0.000 0.876 35 Q CB -1.265 27.241 28.738 -0.385 0.000 0.921 35 Q HN 0.406 nan 8.270 nan 0.000 0.446 36 Y N 0.120 120.389 120.300 -0.053 0.000 2.467 36 Y HA 0.379 4.930 4.550 0.000 0.000 0.250 36 Y C 0.763 176.613 175.900 -0.083 0.000 1.155 36 Y CA -0.745 57.296 58.100 -0.098 0.000 1.249 36 Y CB 0.657 39.018 38.460 -0.166 0.000 1.146 36 Y HN -0.051 nan 8.280 nan 0.000 0.524 37 I N 1.137 121.743 120.570 0.060 0.000 2.395 37 I HA 0.410 4.580 4.170 0.001 0.000 0.289 37 I C 0.123 176.265 176.117 0.042 0.000 1.023 37 I CA -0.600 60.721 61.300 0.036 0.000 1.350 37 I CB 0.946 38.950 38.000 0.008 0.000 1.409 37 I HN 0.019 nan 8.210 nan 0.000 0.507 38 A N 7.009 129.864 122.820 0.060 0.000 2.331 38 A HA 0.780 5.101 4.320 0.001 0.000 0.320 38 A C -0.622 177.025 177.584 0.106 0.000 1.138 38 A CA -0.506 51.573 52.037 0.070 0.000 0.790 38 A CB 1.344 20.384 19.000 0.068 0.000 1.206 38 A HN 0.564 nan 8.150 nan 0.000 0.470 39 V N 0.323 120.301 119.914 0.107 0.000 2.823 39 V HA 0.786 4.906 4.120 0.001 0.000 0.312 39 V C -0.623 175.573 176.094 0.170 0.000 1.072 39 V CA -0.545 61.848 62.300 0.155 0.000 0.937 39 V CB 1.579 33.477 31.823 0.125 0.000 1.013 39 V HN 1.072 nan 8.190 nan 0.000 0.430 40 H N 1.895 120.975 119.070 0.017 0.000 3.017 40 H HA 0.745 5.301 4.556 0.000 0.000 0.340 40 H C -2.218 173.101 175.328 -0.015 0.000 1.014 40 H CA -0.571 55.476 56.048 -0.003 0.000 1.341 40 H CB 2.313 32.061 29.762 -0.024 0.000 1.739 40 H HN 0.708 nan 8.280 nan 0.000 0.506 41 V N 6.028 126.026 119.914 0.141 0.000 2.487 41 V HA 0.280 4.400 4.120 0.001 0.000 0.298 41 V C -0.422 175.675 176.094 0.005 0.000 1.028 41 V CA -0.734 61.598 62.300 0.054 0.000 0.860 41 V CB 1.711 33.672 31.823 0.230 0.000 0.991 41 V HN 0.540 nan 8.190 nan 0.000 0.427 42 V N 7.058 126.917 119.914 -0.092 0.000 2.305 42 V HA 0.413 4.533 4.120 0.001 0.000 0.275 42 V C -2.264 173.814 176.094 -0.026 0.000 1.020 42 V CA -1.357 60.902 62.300 -0.067 0.000 0.811 42 V CB 1.403 33.134 31.823 -0.153 0.000 1.031 42 V HN 0.706 nan 8.190 nan 0.000 0.439 43 P HA 0.416 nan 4.420 nan 0.000 0.287 43 P C -0.247 177.051 177.300 -0.003 0.000 1.296 43 P CA -0.150 62.948 63.100 -0.004 0.000 0.811 43 P CB 0.864 32.562 31.700 -0.002 0.000 1.211 44 D N -2.625 117.771 120.400 -0.007 0.000 2.945 44 D HA -0.109 4.532 4.640 0.001 0.000 0.225 44 D C -0.176 176.124 176.300 0.000 0.000 1.158 44 D CA 0.968 54.966 54.000 -0.003 0.000 0.805 44 D CB -0.732 40.069 40.800 0.001 0.000 1.098 44 D HN 0.392 nan 8.370 nan 0.000 0.426 45 Q N 0.108 119.907 119.800 -0.001 0.000 2.299 45 Q HA 0.357 4.697 4.340 0.001 0.000 0.246 45 Q C 0.320 176.325 176.000 0.007 0.000 0.935 45 Q CA -0.607 55.197 55.803 0.003 0.000 0.887 45 Q CB 1.216 29.954 28.738 0.000 0.000 1.223 45 Q HN 0.207 nan 8.270 nan 0.000 0.439 46 L N 3.674 124.902 121.223 0.009 0.000 2.295 46 L HA 0.312 4.652 4.340 0.001 0.000 0.288 46 L C -0.762 176.118 176.870 0.018 0.000 1.079 46 L CA 0.822 55.669 54.840 0.012 0.000 0.830 46 L CB -0.332 41.733 42.059 0.010 0.000 1.200 46 L HN 0.580 nan 8.230 nan 0.000 0.438 47 M N 4.034 123.648 119.600 0.024 0.000 2.520 47 M HA 0.768 5.249 4.480 0.001 0.000 0.283 47 M C -0.903 175.426 176.300 0.048 0.000 1.237 47 M CA -0.590 54.733 55.300 0.038 0.000 0.885 47 M CB 2.310 34.940 32.600 0.050 0.000 1.727 47 M HN 0.507 nan 8.290 nan 0.000 0.468 48 A N 1.380 124.235 122.820 0.058 0.000 2.498 48 A HA 0.932 5.253 4.320 0.001 0.000 0.298 48 A C -2.183 175.469 177.584 0.114 0.000 1.075 48 A CA -0.490 51.591 52.037 0.074 0.000 0.714 48 A CB 1.644 20.668 19.000 0.040 0.000 1.299 48 A HN 0.732 nan 8.150 nan 0.000 0.407 49 F N 1.203 121.135 119.950 -0.029 0.000 2.579 49 F HA 0.541 5.069 4.527 0.001 0.000 0.325 49 F C 0.988 176.763 175.800 -0.042 0.000 1.162 49 F CA 0.420 58.388 58.000 -0.053 0.000 0.946 49 F CB 1.906 40.841 39.000 -0.109 0.000 1.211 49 F HN 1.459 nan 8.300 nan 0.000 0.447 50 G N 3.270 112.065 108.800 -0.009 0.000 2.258 50 G HA2 0.017 3.978 3.960 0.001 0.000 0.274 50 G HA3 0.017 3.978 3.960 0.001 0.000 0.274 50 G C 1.115 176.045 174.900 0.051 0.000 1.021 50 G CA 0.740 45.870 45.100 0.050 0.000 0.798 50 G HN 2.231 nan 8.290 nan 0.000 0.507 51 G N -2.098 106.721 108.800 0.032 0.000 2.159 51 G HA2 0.059 4.020 3.960 0.001 0.000 0.256 51 G HA3 0.059 4.020 3.960 0.001 0.000 0.256 51 G C 0.479 175.402 174.900 0.038 0.000 0.977 51 G CA 1.453 46.570 45.100 0.028 0.000 0.652 51 G HN 2.283 nan 8.290 nan 0.000 0.531 52 S N -0.501 115.236 115.700 0.061 0.000 2.532 52 S HA 0.692 5.162 4.470 0.001 0.000 0.301 52 S C 1.062 175.695 174.600 0.053 0.000 1.083 52 S CA 0.725 58.955 58.200 0.050 0.000 1.025 52 S CB 1.736 64.966 63.200 0.050 0.000 1.056 52 S HN 1.375 nan 8.310 nan 0.000 0.494 53 S N 2.279 117.998 115.700 0.031 0.000 2.622 53 S HA 0.293 4.764 4.470 0.001 0.000 0.236 53 S C 0.094 174.699 174.600 0.009 0.000 0.956 53 S CA -0.547 57.668 58.200 0.025 0.000 0.971 53 S CB -0.513 62.697 63.200 0.017 0.000 0.782 53 S HN 0.793 nan 8.310 nan 0.000 0.468 54 E N 2.559 122.760 120.200 0.002 0.000 2.438 54 E HA 0.160 4.510 4.350 0.001 0.000 0.261 54 E C -2.496 174.083 176.600 -0.035 0.000 1.103 54 E CA -1.549 54.839 56.400 -0.020 0.000 0.959 54 E CB -0.134 29.547 29.700 -0.031 0.000 0.958 54 E HN 0.227 nan 8.360 nan 0.000 0.447 55 P HA -0.100 nan 4.420 nan 0.000 0.263 55 P C -0.840 176.401 177.300 -0.099 0.000 1.175 55 P CA 0.285 63.348 63.100 -0.062 0.000 0.761 55 P CB 0.253 31.913 31.700 -0.067 0.000 0.794 56 C N 1.147 120.397 119.300 -0.083 0.000 3.318 56 C HA 0.939 5.400 4.460 0.001 0.000 0.322 56 C C -1.187 173.772 174.990 -0.051 0.000 1.398 56 C CA -1.042 57.896 59.018 -0.133 0.000 1.339 56 C CB 1.203 28.896 27.740 -0.079 0.000 1.668 56 C HN 0.648 nan 8.230 nan 0.000 0.462 57 A N 1.198 123.993 122.820 -0.041 0.000 2.455 57 A HA 0.816 5.136 4.320 0.001 0.000 0.300 57 A C -1.400 176.242 177.584 0.098 0.000 1.040 57 A CA -0.462 51.592 52.037 0.029 0.000 0.697 57 A CB 0.979 20.001 19.000 0.036 0.000 1.265 57 A HN 1.060 nan 8.150 nan 0.000 0.407 58 L N 1.718 122.998 121.223 0.095 0.000 2.305 58 L HA 0.565 4.905 4.340 0.001 0.000 0.284 58 L C -0.753 176.132 176.870 0.026 0.000 1.013 58 L CA -0.485 54.427 54.840 0.119 0.000 0.819 58 L CB 1.409 43.539 42.059 0.118 0.000 1.227 58 L HN 0.764 nan 8.230 nan 0.000 0.417 59 C N 1.055 120.370 119.300 0.025 0.000 2.779 59 C HA 0.785 5.245 4.460 0.001 0.000 0.314 59 C C 0.023 174.965 174.990 -0.080 0.000 1.231 59 C CA -0.657 58.304 59.018 -0.095 0.000 1.652 59 C CB 2.166 29.913 27.740 0.012 0.000 2.198 59 C HN 0.795 nan 8.230 nan 0.000 0.483 60 S N 0.839 116.458 115.700 -0.135 0.000 2.536 60 S HA 0.779 5.249 4.470 0.001 0.000 0.287 60 S C -1.391 173.256 174.600 0.078 0.000 1.101 60 S CA -0.436 57.758 58.200 -0.011 0.000 0.950 60 S CB 1.657 64.948 63.200 0.152 0.000 1.056 60 S HN 0.612 nan 8.310 nan 0.000 0.481 61 L N 3.330 124.595 121.223 0.071 0.000 2.376 61 L HA 0.611 4.951 4.340 0.001 0.000 0.275 61 L C -1.675 175.291 176.870 0.159 0.000 0.987 61 L CA -0.159 54.824 54.840 0.239 0.000 0.828 61 L CB 1.005 43.229 42.059 0.274 0.000 1.249 61 L HN 0.729 nan 8.230 nan 0.000 0.409 62 H N 2.501 121.700 119.070 0.214 0.000 2.466 62 H HA 0.821 5.378 4.556 0.000 0.000 0.338 62 H C -0.745 174.632 175.328 0.082 0.000 1.091 62 H CA -0.416 55.744 56.048 0.186 0.000 1.207 62 H CB 1.937 31.757 29.762 0.098 0.000 1.466 62 H HN 0.567 nan 8.280 nan 0.000 0.493 63 S N 2.244 118.042 115.700 0.163 0.000 2.533 63 S HA 0.420 4.891 4.470 0.001 0.000 0.271 63 S C -0.975 173.628 174.600 0.006 0.000 1.143 63 S CA -0.788 57.433 58.200 0.035 0.000 0.891 63 S CB 0.711 63.917 63.200 0.010 0.000 1.105 63 S HN 0.560 nan 8.310 nan 0.000 0.468 64 I N 4.544 125.060 120.570 -0.091 0.000 2.329 64 I HA 0.471 4.641 4.170 0.001 0.000 0.295 64 I C 1.140 177.219 176.117 -0.063 0.000 1.109 64 I CA 0.747 61.991 61.300 -0.093 0.000 1.297 64 I CB -0.282 37.596 38.000 -0.204 0.000 1.433 64 I HN 1.021 nan 8.210 nan 0.000 0.509 65 G N 5.625 114.417 108.800 -0.014 0.000 2.741 65 G HA2 -0.240 3.721 3.960 0.001 0.000 0.222 65 G HA3 -0.240 3.721 3.960 0.001 0.000 0.222 65 G C 0.350 175.262 174.900 0.019 0.000 1.364 65 G CA -0.476 44.622 45.100 -0.002 0.000 0.866 65 G HN 0.614 nan 8.290 nan 0.000 0.555 66 K N -2.288 118.130 120.400 0.029 0.000 3.274 66 K HA -0.179 4.142 4.320 0.001 0.000 0.300 66 K C 0.502 177.189 176.600 0.145 0.000 1.230 66 K CA 1.752 58.088 56.287 0.081 0.000 0.884 66 K CB -1.587 30.968 32.500 0.093 0.000 1.242 66 K HN 0.863 nan 8.250 nan 0.000 0.467 67 I N 0.461 121.076 120.570 0.075 0.000 2.433 67 I HA 0.664 4.835 4.170 0.001 0.000 0.292 67 I C 0.958 177.055 176.117 -0.032 0.000 1.001 67 I CA -0.071 61.260 61.300 0.052 0.000 1.119 67 I CB 1.607 39.649 38.000 0.070 0.000 1.289 67 I HN 0.264 nan 8.210 nan 0.000 0.438 68 G N 3.077 111.808 108.800 -0.114 0.000 2.322 68 G HA2 0.394 4.354 3.960 0.001 0.000 0.295 68 G HA3 0.394 4.354 3.960 0.001 0.000 0.295 68 G C 0.381 175.176 174.900 -0.175 0.000 1.369 68 G CA -0.129 44.900 45.100 -0.118 0.000 0.821 68 G HN 0.709 nan 8.290 nan 0.000 0.536 69 G N 0.204 108.925 108.800 -0.131 0.000 2.628 69 G HA2 0.114 4.075 3.960 0.001 0.000 0.217 69 G HA3 0.114 4.075 3.960 0.001 0.000 0.217 69 G C 2.075 176.872 174.900 -0.172 0.000 1.240 69 G CA 3.018 48.041 45.100 -0.129 0.000 0.792 69 G HN 1.728 nan 8.290 nan 0.000 0.593 70 A N -0.074 122.647 122.820 -0.165 0.000 1.898 70 A HA -0.025 4.295 4.320 0.001 0.000 0.216 70 A C 2.390 179.798 177.584 -0.294 0.000 1.181 70 A CA 1.998 53.925 52.037 -0.183 0.000 0.620 70 A CB -0.437 18.480 19.000 -0.139 0.000 0.819 70 A HN 0.503 nan 8.150 nan 0.000 0.442 71 Q N -0.182 119.399 119.800 -0.365 0.000 2.084 71 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 71 Q C 1.810 177.176 176.000 -1.057 0.000 0.978 71 Q CA 1.524 56.930 55.803 -0.662 0.000 0.844 71 Q CB -0.231 28.197 28.738 -0.516 0.000 0.898 71 Q HN 0.615 nan 8.270 nan 0.000 0.426 72 N N 0.519 118.779 118.700 -0.732 0.000 2.166 72 N HA -0.114 4.626 4.740 0.001 0.000 0.186 72 N C 1.515 176.749 175.510 -0.460 0.000 1.019 72 N CA 1.058 53.630 53.050 -0.796 0.000 0.856 72 N CB -0.135 37.901 38.487 -0.752 0.000 0.993 72 N HN 0.205 nan 8.380 nan 0.000 0.426 73 R N 0.032 120.349 120.500 -0.306 0.000 2.081 73 R HA -0.002 4.338 4.340 0.001 0.000 0.235 73 R C 2.260 178.472 176.300 -0.146 0.000 1.131 73 R CA 1.171 57.179 56.100 -0.153 0.000 0.960 73 R CB -0.451 29.779 30.300 -0.117 0.000 0.856 73 R HN 0.137 nan 8.270 nan 0.000 0.436 74 S N -0.118 115.428 115.700 -0.257 0.000 2.368 74 S HA -0.141 4.329 4.470 0.001 0.000 0.225 74 S C 1.724 176.271 174.600 -0.088 0.000 1.030 74 S CA 1.090 59.172 58.200 -0.197 0.000 0.999 74 S CB -0.172 62.870 63.200 -0.262 0.000 0.844 74 S HN 0.281 nan 8.310 nan 0.000 0.459 75 Y N 1.883 122.139 120.300 -0.073 0.000 2.181 75 Y HA -0.007 4.543 4.550 0.001 0.000 0.288 75 Y C 3.003 178.946 175.900 0.071 0.000 1.146 75 Y CA 0.777 58.870 58.100 -0.011 0.000 1.164 75 Y CB -1.284 37.189 38.460 0.021 0.000 0.982 75 Y HN 0.215 nan 8.280 nan 0.000 0.515 76 S N -0.228 115.621 115.700 0.248 0.000 2.368 76 S HA -0.194 4.277 4.470 0.001 0.000 0.224 76 S C 2.059 176.733 174.600 0.123 0.000 1.029 76 S CA 1.442 59.780 58.200 0.229 0.000 0.988 76 S CB -0.216 63.114 63.200 0.215 0.000 0.838 76 S HN 0.442 nan 8.310 nan 0.000 0.462 77 K N 0.903 121.345 120.400 0.071 0.000 2.057 77 K HA -0.078 4.242 4.320 0.001 0.000 0.207 77 K C 2.149 178.775 176.600 0.044 0.000 1.049 77 K CA 1.100 57.413 56.287 0.042 0.000 0.931 77 K CB -0.288 32.220 32.500 0.013 0.000 0.714 77 K HN 0.235 nan 8.250 nan 0.000 0.440 78 L N 0.740 121.994 121.223 0.050 0.000 2.017 78 L HA -0.144 4.196 4.340 0.001 0.000 0.208 78 L C 1.916 178.795 176.870 0.016 0.000 1.073 78 L CA 1.495 56.354 54.840 0.031 0.000 0.745 78 L CB -0.431 41.651 42.059 0.038 0.000 0.894 78 L HN 0.195 nan 8.230 nan 0.000 0.432 79 L N -0.876 120.360 121.223 0.021 0.000 2.095 79 L HA -0.128 4.213 4.340 0.001 0.000 0.204 79 L C 2.643 179.555 176.870 0.070 0.000 1.080 79 L CA 1.325 56.157 54.840 -0.013 0.000 0.759 79 L CB -1.604 40.421 42.059 -0.056 0.000 0.914 79 L HN 0.406 nan 8.230 nan 0.000 0.439 80 C N -0.364 118.985 119.300 0.082 0.000 2.413 80 C HA -0.100 4.360 4.460 0.001 0.000 0.277 80 C C 2.839 177.862 174.990 0.054 0.000 1.265 80 C CA 0.677 59.737 59.018 0.070 0.000 1.752 80 C CB -1.591 26.183 27.740 0.056 0.000 1.998 80 C HN 0.671 nan 8.230 nan 0.000 0.489 81 G N 0.271 109.099 108.800 0.047 0.000 2.440 81 G HA2 -0.190 3.771 3.960 0.001 0.000 0.218 81 G HA3 -0.190 3.771 3.960 0.001 0.000 0.218 81 G C 1.568 176.503 174.900 0.058 0.000 1.154 81 G CA 0.696 45.820 45.100 0.040 0.000 0.767 81 G HN 0.532 nan 8.290 nan 0.000 0.552 82 L N -0.253 121.018 121.223 0.080 0.000 2.072 82 L HA 0.113 4.454 4.340 0.001 0.000 0.205 82 L C 2.859 179.851 176.870 0.203 0.000 1.079 82 L CA 0.353 55.277 54.840 0.140 0.000 0.752 82 L CB -0.264 41.867 42.059 0.121 0.000 0.906 82 L HN 0.174 nan 8.230 nan 0.000 0.436 83 L N -0.646 120.686 121.223 0.182 0.000 2.093 83 L HA -0.166 4.174 4.340 0.001 0.000 0.208 83 L C 2.819 179.720 176.870 0.051 0.000 1.085 83 L CA 1.013 55.944 54.840 0.152 0.000 0.755 83 L CB -0.723 41.422 42.059 0.144 0.000 0.904 83 L HN 0.233 nan 8.230 nan 0.000 0.435 84 A N 0.201 123.044 122.820 0.038 0.000 1.855 84 A HA -0.250 4.070 4.320 0.001 0.000 0.215 84 A C 2.274 179.859 177.584 0.003 0.000 1.191 84 A CA 1.814 53.854 52.037 0.005 0.000 0.613 84 A CB -0.497 18.504 19.000 0.001 0.000 0.829 84 A HN 0.461 nan 8.150 nan 0.000 0.442 85 E N -0.990 119.224 120.200 0.024 0.000 2.072 85 E HA -0.183 4.168 4.350 0.001 0.000 0.191 85 E C 2.087 178.691 176.600 0.006 0.000 0.985 85 E CA 1.032 57.444 56.400 0.019 0.000 0.801 85 E CB 0.026 29.748 29.700 0.037 0.000 0.750 85 E HN 0.359 nan 8.360 nan 0.000 0.452 86 R N -0.558 119.948 120.500 0.011 0.000 2.146 86 R HA 0.098 4.438 4.340 0.001 0.000 0.206 86 R C 1.538 177.731 176.300 -0.178 0.000 1.049 86 R CA 0.408 56.474 56.100 -0.057 0.000 1.029 86 R CB -0.025 30.277 30.300 0.004 0.000 0.949 86 R HN 0.227 nan 8.270 nan 0.000 0.471 87 L N 0.511 121.633 121.223 -0.169 0.000 2.766 87 L HA 0.295 4.636 4.340 0.001 0.000 0.242 87 L C 0.144 176.952 176.870 -0.104 0.000 1.136 87 L CA 0.232 54.958 54.840 -0.190 0.000 0.933 87 L CB 0.042 41.969 42.059 -0.220 0.000 1.241 87 L HN 0.077 nan 8.230 nan 0.000 0.522 88 R N 0.044 120.502 120.500 -0.071 0.000 3.531 88 R HA -0.162 4.178 4.340 0.001 0.000 0.280 88 R C -0.253 176.012 176.300 -0.058 0.000 1.130 88 R CA 0.487 56.554 56.100 -0.055 0.000 0.757 88 R CB -2.661 27.607 30.300 -0.053 0.000 1.218 88 R HN 0.264 nan 8.270 nan 0.000 0.454 89 I N 0.606 121.142 120.570 -0.057 0.000 2.336 89 I HA 0.111 4.282 4.170 0.001 0.000 0.292 89 I C 1.148 177.216 176.117 -0.082 0.000 0.991 89 I CA -0.370 60.885 61.300 -0.075 0.000 1.227 89 I CB 1.777 39.736 38.000 -0.069 0.000 1.366 89 I HN 0.024 nan 8.210 nan 0.000 0.466 90 S N 7.240 122.875 115.700 -0.110 0.000 2.549 90 S HA 0.156 4.627 4.470 0.001 0.000 0.286 90 S C -1.466 173.052 174.600 -0.136 0.000 1.314 90 S CA -0.961 57.173 58.200 -0.110 0.000 1.062 90 S CB 0.840 63.968 63.200 -0.120 0.000 0.865 90 S HN 0.375 nan 8.310 nan 0.000 0.498 91 P HA -0.109 nan 4.420 nan 0.000 0.218 91 P C 0.653 177.876 177.300 -0.128 0.000 1.148 91 P CA 1.061 64.115 63.100 -0.077 0.000 0.822 91 P CB -0.054 31.629 31.700 -0.028 0.000 0.784 92 D N -1.360 118.949 120.400 -0.152 0.000 2.363 92 D HA -0.095 4.545 4.640 0.001 0.000 0.226 92 D C 0.973 176.993 176.300 -0.468 0.000 1.020 92 D CA 0.446 54.337 54.000 -0.182 0.000 0.892 92 D CB -0.608 40.138 40.800 -0.090 0.000 0.900 92 D HN 0.175 nan 8.370 nan 0.000 0.531 93 R N -0.002 120.103 120.500 -0.658 0.000 2.652 93 R HA 0.323 4.664 4.340 0.001 0.000 0.372 93 R C -0.764 174.853 176.300 -1.138 0.000 1.104 93 R CA -0.249 55.025 56.100 -1.378 0.000 1.072 93 R CB 1.360 31.157 30.300 -0.837 0.000 1.367 93 R HN 0.006 nan 8.270 nan 0.000 0.577 94 V N 1.261 120.798 119.914 -0.628 0.000 2.540 94 V HA 0.374 4.494 4.120 0.001 0.000 0.302 94 V C -1.018 175.091 176.094 0.025 0.000 1.035 94 V CA -0.901 61.279 62.300 -0.199 0.000 0.873 94 V CB 1.707 33.499 31.823 -0.052 0.000 0.992 94 V HN 0.069 nan 8.190 nan 0.000 0.428 95 Y N 4.311 124.748 120.300 0.227 0.000 2.409 95 Y HA 0.705 5.256 4.550 0.000 0.000 0.339 95 Y C 0.018 175.952 175.900 0.056 0.000 1.033 95 Y CA -1.617 56.583 58.100 0.166 0.000 1.094 95 Y CB 1.878 40.444 38.460 0.176 0.000 1.210 95 Y HN 0.440 nan 8.280 nan 0.000 0.456 96 I N 3.174 123.834 120.570 0.151 0.000 2.439 96 I HA 0.306 4.477 4.170 0.001 0.000 0.285 96 I C -0.836 175.068 176.117 -0.356 0.000 1.021 96 I CA -0.547 60.685 61.300 -0.113 0.000 1.091 96 I CB 1.339 39.219 38.000 -0.200 0.000 1.242 96 I HN 0.549 nan 8.210 nan 0.000 0.439 97 N N 5.553 124.056 118.700 -0.328 0.000 2.444 97 N HA 0.355 5.096 4.740 0.001 0.000 0.271 97 N C -1.397 173.692 175.510 -0.702 0.000 1.069 97 N CA -0.401 52.376 53.050 -0.455 0.000 0.965 97 N CB 0.781 39.090 38.487 -0.295 0.000 1.092 97 N HN 0.400 nan 8.380 nan 0.000 0.476 98 Y N 1.988 122.031 120.300 -0.428 0.000 2.330 98 Y HA 0.305 4.856 4.550 0.001 0.000 0.336 98 Y C -0.653 174.884 175.900 -0.605 0.000 1.036 98 Y CA -0.590 57.308 58.100 -0.338 0.000 1.125 98 Y CB 0.731 39.125 38.460 -0.110 0.000 1.194 98 Y HN 0.439 nan 8.280 nan 0.000 0.469 99 Y N 1.521 121.817 120.300 -0.007 0.000 2.326 99 Y HA 0.200 4.751 4.550 0.001 0.000 0.331 99 Y C -0.441 175.484 175.900 0.041 0.000 0.962 99 Y CA -1.408 56.670 58.100 -0.036 0.000 1.167 99 Y CB 1.274 39.628 38.460 -0.176 0.000 1.148 99 Y HN 0.514 nan 8.280 nan 0.000 0.463 100 D N 4.475 124.976 120.400 0.169 0.000 2.393 100 D HA 0.170 4.810 4.640 0.001 0.000 0.232 100 D C -0.532 175.844 176.300 0.127 0.000 1.192 100 D CA -0.124 53.948 54.000 0.121 0.000 0.882 100 D CB 0.542 41.386 40.800 0.073 0.000 1.038 100 D HN 0.314 nan 8.370 nan 0.000 0.499 101 M N 2.793 122.464 119.600 0.119 0.000 2.216 101 M HA 0.173 4.653 4.480 0.001 0.000 0.356 101 M C 0.563 176.897 176.300 0.056 0.000 1.205 101 M CA -0.522 54.839 55.300 0.100 0.000 1.122 101 M CB 0.683 33.341 32.600 0.097 0.000 1.571 101 M HN 0.304 nan 8.290 nan 0.000 0.464 102 N N 1.505 120.241 118.700 0.059 0.000 2.513 102 N HA 0.147 4.887 4.740 0.001 0.000 0.268 102 N C 0.659 176.203 175.510 0.057 0.000 1.180 102 N CA 0.235 53.315 53.050 0.049 0.000 0.948 102 N CB 1.293 39.811 38.487 0.051 0.000 1.083 102 N HN 0.747 nan 8.380 nan 0.000 0.455 103 A N 3.983 126.837 122.820 0.057 0.000 1.978 103 A HA -0.133 4.188 4.320 0.001 0.000 0.220 103 A C 1.973 179.647 177.584 0.150 0.000 1.170 103 A CA 1.930 54.030 52.037 0.105 0.000 0.636 103 A CB -0.611 18.457 19.000 0.112 0.000 0.810 103 A HN 0.787 nan 8.150 nan 0.000 0.448 104 A N -0.579 122.302 122.820 0.102 0.000 2.168 104 A HA -0.037 4.284 4.320 0.001 0.000 0.215 104 A C 1.333 178.969 177.584 0.086 0.000 1.152 104 A CA 1.185 53.276 52.037 0.090 0.000 0.716 104 A CB -0.285 18.752 19.000 0.062 0.000 0.794 104 A HN 0.477 nan 8.150 nan 0.000 0.465 105 N N -0.428 118.325 118.700 0.089 0.000 2.238 105 N HA 0.210 4.950 4.740 0.001 0.000 0.222 105 N C -0.900 174.665 175.510 0.092 0.000 1.133 105 N CA 0.273 53.368 53.050 0.076 0.000 0.854 105 N CB 1.137 39.660 38.487 0.061 0.000 1.041 105 N HN 0.122 nan 8.380 nan 0.000 0.510 106 V N 0.298 120.301 119.914 0.148 0.000 2.409 106 V HA 0.582 4.703 4.120 0.001 0.000 0.290 106 V C 0.592 176.854 176.094 0.281 0.000 1.017 106 V CA -1.129 61.295 62.300 0.207 0.000 0.841 106 V CB 1.424 33.384 31.823 0.229 0.000 1.003 106 V HN 0.123 nan 8.190 nan 0.000 0.426 107 G N 3.204 112.125 108.800 0.202 0.000 2.395 107 G HA2 0.523 4.483 3.960 0.001 0.000 0.283 107 G HA3 0.523 4.483 3.960 0.001 0.000 0.283 107 G C -1.463 173.606 174.900 0.281 0.000 1.178 107 G CA -0.296 44.907 45.100 0.172 0.000 0.837 107 G HN 0.852 nan 8.290 nan 0.000 0.518 108 W N 2.268 123.536 121.300 -0.054 0.000 3.953 108 W HA 0.381 5.042 4.660 0.000 0.000 0.286 108 W C -0.143 176.295 176.519 -0.136 0.000 1.256 108 W CA -0.925 56.371 57.345 -0.082 0.000 1.244 108 W CB 0.334 29.704 29.460 -0.151 0.000 1.262 108 W HN 0.825 nan 8.180 nan 0.000 0.522 109 N N 5.033 123.247 118.700 -0.810 0.000 2.738 109 N HA -0.315 4.426 4.740 0.001 0.000 0.249 109 N C 0.250 175.469 175.510 -0.485 0.000 1.047 109 N CA 1.533 54.040 53.050 -0.905 0.000 0.707 109 N CB -1.061 36.380 38.487 -1.743 0.000 0.937 109 N HN 0.922 nan 8.380 nan 0.000 0.545 110 N N -1.932 116.598 118.700 -0.283 0.000 2.909 110 N HA -0.218 4.523 4.740 0.001 0.000 0.242 110 N C -0.442 174.987 175.510 -0.136 0.000 0.975 110 N CA 1.109 54.054 53.050 -0.174 0.000 0.921 110 N CB -0.845 37.543 38.487 -0.165 0.000 1.112 110 N HN 0.507 nan 8.380 nan 0.000 0.581 111 S N -1.881 113.734 115.700 -0.142 0.000 3.287 111 S HA 0.738 5.208 4.470 0.001 0.000 0.324 111 S C -0.906 173.670 174.600 -0.039 0.000 1.205 111 S CA 0.193 58.341 58.200 -0.087 0.000 1.020 111 S CB 1.289 64.425 63.200 -0.106 0.000 1.398 111 S HN 0.294 nan 8.310 nan 0.000 0.679 112 T N -1.056 113.488 114.554 -0.018 0.000 2.864 112 T HA 0.638 4.989 4.350 0.001 0.000 0.289 112 T C -0.123 174.582 174.700 0.009 0.000 1.082 112 T CA -0.446 61.682 62.100 0.046 0.000 1.009 112 T CB 0.554 69.474 68.868 0.086 0.000 1.234 112 T HN 0.321 nan 8.240 nan 0.000 0.526 113 F N 1.038 121.050 119.950 0.103 0.000 2.780 113 F HA 0.471 4.998 4.527 0.000 0.000 0.299 113 F C 1.895 177.718 175.800 0.039 0.000 1.146 113 F CA 0.175 58.215 58.000 0.067 0.000 1.428 113 F CB -0.426 38.575 39.000 0.001 0.000 1.115 113 F HN 0.818 nan 8.300 nan 0.000 0.583 114 A N 0.000 122.922 122.820 0.170 0.000 2.254 114 A HA 0.000 4.320 4.320 0.001 0.000 0.244 114 A CA 0.000 52.103 52.037 0.110 0.000 0.836 114 A CB 0.000 19.049 19.000 0.083 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486