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 2ey2_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDCPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.710 176.600 0.183 0.000 0.988 6 K CA 0.000 56.351 56.287 0.106 0.000 0.838 6 K CB 0.000 32.549 32.500 0.082 0.000 1.064 7 L N 4.602 125.916 121.223 0.152 0.000 2.467 7 L HA 0.380 4.738 4.340 0.029 0.000 0.270 7 L C 0.317 177.332 176.870 0.243 0.000 1.205 7 L CA -0.079 54.867 54.840 0.177 0.000 0.828 7 L CB 0.241 42.381 42.059 0.135 0.000 1.101 7 L HN 0.959 nan 8.230 nan 0.000 0.479 8 H N -0.861 118.284 119.070 0.126 0.000 3.046 8 H HA 0.494 5.068 4.556 0.029 0.000 0.361 8 H C -1.506 173.884 175.328 0.104 0.000 1.235 8 H CA -1.208 54.894 56.048 0.089 0.000 1.146 8 H CB 1.139 30.948 29.762 0.077 0.000 1.859 8 H HN 0.286 nan 8.280 nan 0.000 0.548 9 K N 1.479 121.927 120.400 0.079 0.000 2.172 9 K HA 0.303 4.640 4.320 0.029 0.000 0.276 9 K C -0.696 175.965 176.600 0.102 0.000 1.013 9 K CA -0.584 55.716 56.287 0.021 0.000 0.913 9 K CB 1.306 33.757 32.500 -0.082 0.000 1.055 9 K HN 0.612 nan 8.250 nan 0.000 0.461 10 E N 3.147 123.407 120.200 0.099 0.000 2.244 10 E HA 0.320 4.687 4.350 0.029 0.000 0.266 10 E C -2.479 174.200 176.600 0.132 0.000 0.914 10 E CA -2.344 54.160 56.400 0.174 0.000 0.794 10 E CB 1.577 31.473 29.700 0.326 0.000 1.210 10 E HN 0.327 nan 8.360 nan 0.000 0.414 11 P HA 0.240 nan 4.420 nan 0.000 0.274 11 P C -1.256 176.119 177.300 0.124 0.000 1.231 11 P CA -0.142 63.010 63.100 0.087 0.000 0.790 11 P CB 1.124 32.862 31.700 0.063 0.000 0.951 12 A N 1.416 124.281 122.820 0.074 0.000 2.602 12 A HA 0.747 5.084 4.320 0.029 0.000 0.290 12 A C -1.035 176.575 177.584 0.044 0.000 1.114 12 A CA -0.442 51.649 52.037 0.090 0.000 0.683 12 A CB 1.086 20.101 19.000 0.025 0.000 1.281 12 A HN 0.412 nan 8.150 nan 0.000 0.416 13 T N 1.160 115.746 114.554 0.053 0.000 2.848 13 T HA 0.496 4.863 4.350 0.029 0.000 0.285 13 T C -0.472 174.249 174.700 0.034 0.000 0.995 13 T CA -0.355 61.767 62.100 0.036 0.000 0.970 13 T CB 1.164 70.057 68.868 0.041 0.000 0.976 13 T HN 0.794 nan 8.240 nan 0.000 0.441 14 L N 3.963 125.196 121.223 0.017 0.000 2.490 14 L HA 0.314 4.671 4.340 0.029 0.000 0.274 14 L C 0.424 177.313 176.870 0.032 0.000 1.201 14 L CA 0.662 55.512 54.840 0.018 0.000 0.869 14 L CB -0.089 41.973 42.059 0.005 0.000 1.123 14 L HN 0.752 nan 8.230 nan 0.000 0.484 15 I N 2.766 123.362 120.570 0.043 0.000 3.196 15 I HA 0.171 4.358 4.170 0.029 0.000 0.248 15 I C 0.025 176.162 176.117 0.034 0.000 1.105 15 I CA 0.078 61.405 61.300 0.044 0.000 1.482 15 I CB 0.004 38.040 38.000 0.060 0.000 1.400 15 I HN 0.685 nan 8.210 nan 0.000 0.464 16 K N 0.668 121.091 120.400 0.037 0.000 2.578 16 K HA 0.685 5.022 4.320 0.029 0.000 0.269 16 K C -1.354 175.263 176.600 0.029 0.000 0.941 16 K CA -0.833 55.471 56.287 0.027 0.000 0.847 16 K CB 1.728 34.243 32.500 0.025 0.000 1.397 16 K HN -0.032 nan 8.250 nan 0.000 0.422 17 A N 2.639 125.471 122.820 0.021 0.000 2.409 17 A HA 0.459 4.796 4.320 0.029 0.000 0.262 17 A C 0.336 177.934 177.584 0.024 0.000 1.113 17 A CA -0.631 51.420 52.037 0.023 0.000 0.790 17 A CB -0.279 18.731 19.000 0.016 0.000 1.046 17 A HN 0.784 nan 8.150 nan 0.000 0.496 18 I N 0.286 120.873 120.570 0.028 0.000 3.194 18 I HA 0.164 4.351 4.170 0.029 0.000 0.271 18 I C 0.372 176.501 176.117 0.021 0.000 1.150 18 I CA 0.582 61.895 61.300 0.022 0.000 1.440 18 I CB 0.311 38.324 38.000 0.021 0.000 1.276 18 I HN 0.586 nan 8.210 nan 0.000 0.457 19 D N -1.501 118.914 120.400 0.025 0.000 2.752 19 D HA 0.304 4.961 4.640 0.029 0.000 0.313 19 D C 0.715 177.037 176.300 0.036 0.000 1.225 19 D CA 0.080 54.096 54.000 0.026 0.000 0.976 19 D CB 1.162 41.975 40.800 0.020 0.000 1.443 19 D HN -0.027 nan 8.370 nan 0.000 0.515 20 G N -0.233 108.590 108.800 0.038 0.000 2.442 20 G HA2 -0.200 3.777 3.960 0.029 0.000 0.219 20 G HA3 -0.200 3.777 3.960 0.029 0.000 0.219 20 G C 0.581 175.504 174.900 0.039 0.000 1.141 20 G CA 1.567 46.695 45.100 0.046 0.000 0.763 20 G HN 0.558 nan 8.290 nan 0.000 0.554 21 D N -1.401 119.016 120.400 0.028 0.000 2.535 21 D HA 0.211 4.868 4.640 0.029 0.000 0.229 21 D C 0.086 176.404 176.300 0.030 0.000 1.238 21 D CA -0.237 53.778 54.000 0.025 0.000 0.824 21 D CB 0.094 40.905 40.800 0.019 0.000 1.045 21 D HN 0.017 nan 8.370 nan 0.000 0.500 22 T N -0.078 114.496 114.554 0.033 0.000 2.879 22 T HA 0.597 4.965 4.350 0.029 0.000 0.290 22 T C -0.823 173.908 174.700 0.051 0.000 0.993 22 T CA -0.601 61.524 62.100 0.043 0.000 0.975 22 T CB 2.272 71.155 68.868 0.025 0.000 0.981 22 T HN -0.101 nan 8.240 nan 0.000 0.439 23 V N 2.758 122.719 119.914 0.078 0.000 2.841 23 V HA 0.533 4.670 4.120 0.029 0.000 0.310 23 V C -0.303 175.867 176.094 0.126 0.000 1.090 23 V CA -1.101 61.244 62.300 0.074 0.000 0.930 23 V CB 2.459 34.307 31.823 0.040 0.000 1.014 23 V HN 0.713 nan 8.190 nan 0.000 0.425 24 K N 2.816 123.278 120.400 0.104 0.000 2.211 24 K HA 0.666 5.003 4.320 0.029 0.000 0.275 24 K C -1.656 175.026 176.600 0.136 0.000 1.024 24 K CA -0.511 55.856 56.287 0.132 0.000 0.887 24 K CB 1.004 33.556 32.500 0.086 0.000 1.084 24 K HN 0.353 nan 8.250 nan 0.000 0.463 25 L N 3.581 124.930 121.223 0.210 0.000 2.354 25 L HA 0.469 4.826 4.340 0.029 0.000 0.264 25 L C -0.626 176.374 176.870 0.217 0.000 1.008 25 L CA -0.793 54.146 54.840 0.166 0.000 0.819 25 L CB 1.598 43.703 42.059 0.078 0.000 1.339 25 L HN 0.666 nan 8.230 nan 0.000 0.420 26 M N 3.120 122.818 119.600 0.164 0.000 2.120 26 M HA 0.347 4.844 4.480 0.029 0.000 0.354 26 M C -1.744 174.706 176.300 0.250 0.000 1.287 26 M CA 0.041 55.447 55.300 0.176 0.000 1.103 26 M CB 0.289 32.952 32.600 0.105 0.000 1.623 26 M HN 0.385 nan 8.290 nan 0.000 0.471 27 Y N 4.858 125.252 120.300 0.157 0.000 2.354 27 Y HA 0.377 4.939 4.550 0.020 0.000 0.330 27 Y C -0.230 175.762 175.900 0.154 0.000 1.011 27 Y CA -0.855 57.352 58.100 0.179 0.000 1.099 27 Y CB 1.124 39.784 38.460 0.334 0.000 1.179 27 Y HN 0.812 nan 8.280 nan 0.000 0.442 28 K N 4.875 125.023 120.400 -0.421 0.000 3.012 28 K HA -0.249 4.088 4.320 0.029 0.000 0.259 28 K C 0.861 177.391 176.600 -0.117 0.000 0.989 28 K CA 1.195 57.275 56.287 -0.346 0.000 0.728 28 K CB -1.646 30.548 32.500 -0.510 0.000 1.260 28 K HN 1.474 nan 8.250 nan 0.000 0.480 29 G N -0.055 108.723 108.800 -0.037 0.000 2.176 29 G HA2 -0.339 3.638 3.960 0.029 0.000 0.253 29 G HA3 -0.339 3.638 3.960 0.029 0.000 0.253 29 G C -0.150 174.774 174.900 0.040 0.000 0.979 29 G CA 0.740 45.844 45.100 0.006 0.000 0.641 29 G HN 0.584 nan 8.290 nan 0.000 0.530 30 Q N -0.233 119.613 119.800 0.076 0.000 2.394 30 Q HA 0.687 5.045 4.340 0.029 0.000 0.273 30 Q C -3.300 172.784 176.000 0.139 0.000 1.089 30 Q CA -2.516 53.343 55.803 0.095 0.000 0.812 30 Q CB 2.802 31.594 28.738 0.090 0.000 1.353 30 Q HN 0.152 nan 8.270 nan 0.000 0.438 31 P HA 0.181 nan 4.420 nan 0.000 0.271 31 P C -0.937 176.439 177.300 0.128 0.000 1.216 31 P CA 0.231 63.403 63.100 0.121 0.000 0.771 31 P CB 0.539 32.288 31.700 0.081 0.000 0.864 32 M N 1.177 120.876 119.600 0.165 0.000 2.421 32 M HA 0.250 4.748 4.480 0.029 0.000 0.287 32 M C -0.676 175.678 176.300 0.090 0.000 1.183 32 M CA -0.413 54.939 55.300 0.086 0.000 0.916 32 M CB 2.627 35.250 32.600 0.040 0.000 1.701 32 M HN 0.102 nan 8.290 nan 0.000 0.470 33 T N 2.637 117.182 114.554 -0.014 0.000 2.780 33 T HA 0.524 4.892 4.350 0.029 0.000 0.294 33 T C -0.953 173.694 174.700 -0.089 0.000 0.949 33 T CA 0.088 62.199 62.100 0.017 0.000 1.074 33 T CB 0.061 68.931 68.868 0.004 0.000 0.910 33 T HN 0.217 nan 8.240 nan 0.000 0.501 34 F N 2.188 122.134 119.950 -0.007 0.000 2.469 34 F HA 0.592 5.128 4.527 0.015 0.000 0.332 34 F C 0.499 176.281 175.800 -0.030 0.000 1.103 34 F CA -1.227 56.753 58.000 -0.034 0.000 0.979 34 F CB 1.567 40.514 39.000 -0.089 0.000 1.137 34 F HN 0.298 nan 8.300 nan 0.000 0.463 35 R N 3.392 123.957 120.500 0.108 0.000 2.346 35 R HA 0.539 4.896 4.340 0.029 0.000 0.311 35 R C -1.461 174.869 176.300 0.051 0.000 0.983 35 R CA -0.382 55.757 56.100 0.065 0.000 0.880 35 R CB 0.568 30.893 30.300 0.043 0.000 1.100 35 R HN 0.731 nan 8.270 nan 0.000 0.453 36 L N 5.690 126.927 121.223 0.024 0.000 2.410 36 L HA 0.185 4.542 4.340 0.029 0.000 0.273 36 L C 0.266 177.105 176.870 -0.051 0.000 1.144 36 L CA -0.253 54.574 54.840 -0.021 0.000 0.863 36 L CB 0.417 42.468 42.059 -0.013 0.000 1.140 36 L HN 0.543 nan 8.230 nan 0.000 0.463 37 L N 5.535 126.663 121.223 -0.157 0.000 2.490 37 L HA -0.007 4.350 4.340 0.029 0.000 0.274 37 L C 0.986 177.829 176.870 -0.045 0.000 1.201 37 L CA 0.224 54.952 54.840 -0.187 0.000 0.869 37 L CB 0.393 42.107 42.059 -0.575 0.000 1.123 37 L HN 0.696 nan 8.230 nan 0.000 0.484 38 L N 1.844 123.071 121.223 0.006 0.000 5.044 38 L HA -0.175 4.182 4.340 0.029 0.000 0.412 38 L C -0.249 176.643 176.870 0.037 0.000 0.971 38 L CA 0.352 55.218 54.840 0.043 0.000 1.411 38 L CB -1.725 40.409 42.059 0.125 0.000 1.884 38 L HN 0.554 nan 8.230 nan 0.000 0.631 39 V N -3.844 116.086 119.914 0.028 0.000 2.823 39 V HA 0.761 4.898 4.120 0.029 0.000 0.312 39 V C -0.511 175.596 176.094 0.021 0.000 1.072 39 V CA -0.638 61.675 62.300 0.022 0.000 0.937 39 V CB 2.715 34.543 31.823 0.008 0.000 1.013 39 V HN 0.118 nan 8.190 nan 0.000 0.430 40 D N 3.341 123.752 120.400 0.017 0.000 2.425 40 D HA 0.435 5.092 4.640 0.029 0.000 0.240 40 D C -0.814 175.477 176.300 -0.015 0.000 1.080 40 D CA -0.017 53.991 54.000 0.013 0.000 0.836 40 D CB 1.795 42.608 40.800 0.022 0.000 1.125 40 D HN 0.790 nan 8.370 nan 0.000 0.525 41 C N 2.728 122.019 119.300 -0.014 0.000 2.398 41 C HA 0.395 4.873 4.460 0.029 0.000 0.364 41 C C -1.914 173.059 174.990 -0.028 0.000 1.219 41 C CA -1.300 57.700 59.018 -0.030 0.000 2.312 41 C CB 0.743 28.476 27.740 -0.012 0.000 2.428 41 C HN 0.439 nan 8.230 nan 0.000 0.564 42 P HA 0.222 nan 4.420 nan 0.000 0.269 42 P C -0.661 176.631 177.300 -0.014 0.000 1.209 42 P CA 0.092 63.169 63.100 -0.038 0.000 0.776 42 P CB 0.469 32.156 31.700 -0.021 0.000 0.876 43 E N 0.132 120.323 120.200 -0.015 0.000 2.313 43 E HA 0.239 4.606 4.350 0.029 0.000 0.272 43 E C 0.939 177.551 176.600 0.021 0.000 1.038 43 E CA -0.033 56.383 56.400 0.027 0.000 0.863 43 E CB 0.543 30.305 29.700 0.103 0.000 1.060 43 E HN 0.467 nan 8.360 nan 0.000 0.402 44 T N -0.385 114.185 114.554 0.027 0.000 3.023 44 T HA 0.061 4.428 4.350 0.029 0.000 0.249 44 T C 0.386 175.103 174.700 0.028 0.000 1.050 44 T CA -0.043 62.068 62.100 0.019 0.000 1.088 44 T CB 0.086 68.962 68.868 0.013 0.000 0.946 44 T HN 0.369 nan 8.240 nan 0.000 0.480 45 K N 1.454 121.875 120.400 0.035 0.000 2.679 45 K HA 0.241 4.579 4.320 0.029 0.000 0.188 45 K C -1.060 175.566 176.600 0.043 0.000 1.055 45 K CA -0.699 55.604 56.287 0.027 0.000 1.006 45 K CB 0.343 32.843 32.500 0.000 0.000 1.317 45 K HN 0.402 nan 8.250 nan 0.000 0.584 46 H N 3.168 122.222 119.070 -0.028 0.000 2.646 46 H HA 0.116 4.688 4.556 0.028 0.000 0.325 46 H C -1.653 173.657 175.328 -0.030 0.000 1.075 46 H CA -1.340 54.690 56.048 -0.029 0.000 1.421 46 H CB 1.674 31.422 29.762 -0.024 0.000 1.461 46 H HN 0.204 nan 8.280 nan 0.000 0.525 47 P HA -0.249 nan 4.420 nan 0.000 0.220 47 P C 0.708 177.785 177.300 -0.371 0.000 1.155 47 P CA 1.758 64.578 63.100 -0.466 0.000 0.880 47 P CB 0.452 31.847 31.700 -0.509 0.000 0.790 48 K N -1.241 118.852 120.400 -0.511 0.000 2.323 48 K HA 0.110 4.447 4.320 0.029 0.000 0.232 48 K C 1.949 178.658 176.600 0.183 0.000 1.068 48 K CA 0.449 56.719 56.287 -0.029 0.000 0.892 48 K CB -1.111 31.457 32.500 0.114 0.000 1.207 48 K HN 0.019 nan 8.250 nan 0.000 0.456 49 K N 0.509 121.200 120.400 0.487 0.000 1.963 49 K HA -0.146 4.191 4.320 0.029 0.000 0.216 49 K C 1.142 177.824 176.600 0.137 0.000 1.045 49 K CA 2.332 58.742 56.287 0.205 0.000 0.954 49 K CB -0.219 32.299 32.500 0.030 0.000 0.732 49 K HN 0.372 nan 8.250 nan 0.000 0.442 50 G N -0.831 108.068 108.800 0.165 0.000 1.954 50 G HA2 -0.139 3.839 3.960 0.029 0.000 0.169 50 G HA3 -0.139 3.839 3.960 0.029 0.000 0.169 50 G C -1.030 173.900 174.900 0.049 0.000 1.013 50 G CA -0.169 44.987 45.100 0.093 0.000 1.258 50 G HN 0.206 nan 8.290 nan 0.000 0.442 51 V N 3.004 122.924 119.914 0.009 0.000 2.313 51 V HA 0.413 4.550 4.120 0.029 0.000 0.252 51 V C 0.372 176.442 176.094 -0.041 0.000 1.112 51 V CA -0.171 62.122 62.300 -0.013 0.000 0.984 51 V CB 0.027 31.839 31.823 -0.017 0.000 1.157 51 V HN 0.522 nan 8.190 nan 0.000 0.493 52 E N 2.859 123.026 120.200 -0.055 0.000 2.374 52 E HA 0.293 4.660 4.350 0.029 0.000 0.260 52 E C -0.051 176.501 176.600 -0.080 0.000 1.101 52 E CA -0.800 55.551 56.400 -0.082 0.000 0.907 52 E CB 1.292 30.925 29.700 -0.111 0.000 1.014 52 E HN 0.451 nan 8.360 nan 0.000 0.427 53 K N 1.303 121.642 120.400 -0.103 0.000 2.447 53 K HA -0.088 4.249 4.320 0.029 0.000 0.281 53 K C -0.792 175.752 176.600 -0.093 0.000 1.031 53 K CA 0.551 56.726 56.287 -0.186 0.000 1.019 53 K CB 0.033 32.407 32.500 -0.210 0.000 0.918 53 K HN 0.552 nan 8.250 nan 0.000 0.476 54 Y N -0.009 120.243 120.300 -0.080 0.000 4.936 54 Y HA -0.285 4.282 4.550 0.027 0.000 0.266 54 Y C 1.383 177.241 175.900 -0.071 0.000 0.909 54 Y CA 0.966 59.014 58.100 -0.085 0.000 1.828 54 Y CB -2.023 36.360 38.460 -0.128 0.000 1.283 54 Y HN 0.900 nan 8.280 nan 0.000 0.511 55 G N 0.273 109.092 108.800 0.032 0.000 2.480 55 G HA2 -0.209 3.768 3.960 0.029 0.000 0.216 55 G HA3 -0.209 3.768 3.960 0.029 0.000 0.216 55 G C -0.510 174.403 174.900 0.022 0.000 1.200 55 G CA 1.711 46.820 45.100 0.015 0.000 0.782 55 G HN 0.397 nan 8.290 nan 0.000 0.554 56 P HA 0.011 nan 4.420 nan 0.000 0.218 56 P C 1.408 178.733 177.300 0.043 0.000 1.149 56 P CA 1.254 64.363 63.100 0.015 0.000 0.817 56 P CB 0.071 31.767 31.700 -0.007 0.000 0.785 57 E N -0.294 119.942 120.200 0.060 0.000 2.072 57 E HA -0.080 4.287 4.350 0.029 0.000 0.190 57 E C 2.178 178.850 176.600 0.121 0.000 0.982 57 E CA 1.302 57.763 56.400 0.103 0.000 0.803 57 E CB -1.014 28.776 29.700 0.150 0.000 0.755 57 E HN 0.098 nan 8.360 nan 0.000 0.453 58 A N 0.509 123.379 122.820 0.083 0.000 1.908 58 A HA -0.243 4.094 4.320 0.029 0.000 0.218 58 A C 2.301 179.953 177.584 0.114 0.000 1.181 58 A CA 2.026 54.098 52.037 0.058 0.000 0.627 58 A CB -0.851 18.154 19.000 0.009 0.000 0.818 58 A HN 0.269 nan 8.150 nan 0.000 0.445 59 S N -0.566 115.184 115.700 0.083 0.000 2.387 59 S HA 0.068 4.555 4.470 0.029 0.000 0.226 59 S C 2.105 176.757 174.600 0.086 0.000 1.026 59 S CA 1.349 59.593 58.200 0.074 0.000 0.972 59 S CB -0.429 62.798 63.200 0.045 0.000 0.814 59 S HN 0.805 nan 8.310 nan 0.000 0.477 60 A N 0.329 123.206 122.820 0.095 0.000 1.969 60 A HA 0.086 4.423 4.320 0.029 0.000 0.218 60 A C 1.899 179.542 177.584 0.098 0.000 1.169 60 A CA 1.194 53.279 52.037 0.079 0.000 0.635 60 A CB -0.925 18.118 19.000 0.071 0.000 0.810 60 A HN 0.663 nan 8.150 nan 0.000 0.445 61 F N 1.228 121.181 119.950 0.005 0.000 2.084 61 F HA -0.137 4.407 4.527 0.029 0.000 0.296 61 F C 2.516 178.313 175.800 -0.006 0.000 1.111 61 F CA 2.333 60.333 58.000 0.000 0.000 1.224 61 F CB -0.621 38.379 39.000 0.000 0.000 0.991 61 F HN 0.195 nan 8.300 nan 0.000 0.471 62 T N 0.647 115.347 114.554 0.243 0.000 2.759 62 T HA -0.254 4.113 4.350 0.029 0.000 0.269 62 T C 1.979 176.682 174.700 0.005 0.000 1.042 62 T CA 1.771 63.939 62.100 0.113 0.000 1.140 62 T CB -0.359 68.576 68.868 0.112 0.000 0.864 62 T HN 0.283 nan 8.240 nan 0.000 0.455 63 K N 0.835 121.241 120.400 0.011 0.000 2.026 63 K HA -0.139 4.198 4.320 0.029 0.000 0.208 63 K C 2.071 178.643 176.600 -0.047 0.000 1.048 63 K CA 1.098 57.378 56.287 -0.010 0.000 0.929 63 K CB 0.055 32.558 32.500 0.005 0.000 0.713 63 K HN 0.015 nan 8.250 nan 0.000 0.439 64 K N 0.757 121.108 120.400 -0.082 0.000 2.097 64 K HA -0.130 4.207 4.320 0.029 0.000 0.205 64 K C 2.027 178.540 176.600 -0.145 0.000 1.050 64 K CA 1.495 57.715 56.287 -0.113 0.000 0.938 64 K CB -0.428 31.985 32.500 -0.144 0.000 0.718 64 K HN 0.347 nan 8.250 nan 0.000 0.442 65 M N 1.001 120.475 119.600 -0.210 0.000 2.175 65 M HA -0.143 4.354 4.480 0.029 0.000 0.264 65 M C 1.814 178.051 176.300 -0.105 0.000 1.063 65 M CA 1.423 56.601 55.300 -0.203 0.000 1.119 65 M CB 0.134 32.569 32.600 -0.275 0.000 1.377 65 M HN -0.006 nan 8.290 nan 0.000 0.415 66 V N -3.032 116.838 119.914 -0.073 0.000 2.878 66 V HA -0.009 4.129 4.120 0.029 0.000 0.250 66 V C 1.589 177.661 176.094 -0.037 0.000 1.075 66 V CA 1.220 63.493 62.300 -0.046 0.000 1.096 66 V CB -0.974 30.829 31.823 -0.034 0.000 0.724 66 V HN 0.449 nan 8.190 nan 0.000 0.467 67 E N 1.376 121.552 120.200 -0.040 0.000 2.150 67 E HA -0.132 4.236 4.350 0.029 0.000 0.193 67 E C 1.557 178.138 176.600 -0.031 0.000 0.985 67 E CA 1.544 57.927 56.400 -0.029 0.000 0.814 67 E CB -0.258 29.426 29.700 -0.027 0.000 0.752 67 E HN 0.765 nan 8.360 nan 0.000 0.466 68 N N 0.234 118.907 118.700 -0.045 0.000 2.398 68 N HA 0.092 4.849 4.740 0.029 0.000 0.188 68 N C -0.085 175.404 175.510 -0.034 0.000 1.122 68 N CA -0.436 52.589 53.050 -0.041 0.000 0.866 68 N CB 0.523 38.976 38.487 -0.058 0.000 0.970 68 N HN -0.002 nan 8.380 nan 0.000 0.462 69 A N 0.884 123.685 122.820 -0.031 0.000 2.322 69 A HA 0.215 4.552 4.320 0.029 0.000 0.269 69 A C 0.960 178.537 177.584 -0.012 0.000 1.094 69 A CA -0.403 51.622 52.037 -0.021 0.000 0.807 69 A CB 0.727 19.716 19.000 -0.018 0.000 1.047 69 A HN 0.137 nan 8.150 nan 0.000 0.487 70 K N 0.437 120.833 120.400 -0.007 0.000 2.137 70 K HA 0.035 4.372 4.320 0.029 0.000 0.202 70 K C -0.146 176.455 176.600 0.001 0.000 1.052 70 K CA 0.990 57.275 56.287 -0.003 0.000 0.961 70 K CB -0.013 32.486 32.500 -0.002 0.000 0.741 70 K HN 0.567 nan 8.250 nan 0.000 0.452 71 K N 1.137 121.540 120.400 0.004 0.000 2.443 71 K HA 0.441 4.778 4.320 0.029 0.000 0.252 71 K C -0.927 175.681 176.600 0.013 0.000 0.933 71 K CA -0.346 55.946 56.287 0.009 0.000 0.792 71 K CB 2.496 35.002 32.500 0.010 0.000 1.185 71 K HN -0.079 nan 8.250 nan 0.000 0.425 72 I N 2.478 123.054 120.570 0.009 0.000 2.441 72 I HA 0.289 4.476 4.170 0.029 0.000 0.295 72 I C -0.331 175.792 176.117 0.009 0.000 0.994 72 I CA -0.613 60.689 61.300 0.004 0.000 1.144 72 I CB 1.854 39.839 38.000 -0.026 0.000 1.314 72 I HN 0.539 nan 8.210 nan 0.000 0.445 73 E N 4.516 124.738 120.200 0.038 0.000 2.288 73 E HA 0.545 4.913 4.350 0.029 0.000 0.268 73 E C -1.241 175.365 176.600 0.010 0.000 0.885 73 E CA -0.831 55.590 56.400 0.034 0.000 0.767 73 E CB 3.186 32.909 29.700 0.038 0.000 1.220 73 E HN 0.406 nan 8.360 nan 0.000 0.427 74 V N -0.956 118.900 119.914 -0.096 0.000 2.581 74 V HA 0.580 4.717 4.120 0.029 0.000 0.303 74 V C -0.441 175.551 176.094 -0.171 0.000 1.041 74 V CA -0.622 61.502 62.300 -0.292 0.000 0.907 74 V CB 1.679 33.065 31.823 -0.728 0.000 0.994 74 V HN 0.765 nan 8.190 nan 0.000 0.442 75 E N 3.176 123.311 120.200 -0.109 0.000 2.267 75 E HA 0.470 4.837 4.350 0.029 0.000 0.248 75 E C -1.417 175.182 176.600 -0.002 0.000 0.899 75 E CA -0.645 55.789 56.400 0.057 0.000 0.764 75 E CB 1.081 31.035 29.700 0.423 0.000 1.227 75 E HN 0.698 nan 8.360 nan 0.000 0.421 76 F N 1.899 121.892 119.950 0.070 0.000 2.450 76 F HA 0.099 4.643 4.527 0.027 0.000 0.339 76 F C 1.359 177.224 175.800 0.110 0.000 1.146 76 F CA 0.158 58.190 58.000 0.054 0.000 1.267 76 F CB 0.434 39.445 39.000 0.018 0.000 1.178 76 F HN 0.453 nan 8.300 nan 0.000 0.585 77 D N 0.711 121.283 120.400 0.286 0.000 2.496 77 D HA 0.131 4.788 4.640 0.029 0.000 0.283 77 D C 0.814 177.215 176.300 0.168 0.000 1.214 77 D CA -0.212 53.932 54.000 0.240 0.000 1.089 77 D CB 0.808 41.725 40.800 0.195 0.000 1.141 77 D HN 0.591 nan 8.370 nan 0.000 0.580 78 K N -0.712 119.759 120.400 0.118 0.000 2.404 78 K HA 0.280 4.617 4.320 0.029 0.000 0.194 78 K C 0.972 177.608 176.600 0.060 0.000 1.023 78 K CA -0.383 55.955 56.287 0.084 0.000 1.094 78 K CB 0.623 33.163 32.500 0.067 0.000 0.841 78 K HN 0.203 nan 8.250 nan 0.000 0.523 79 G N 1.750 110.586 108.800 0.060 0.000 2.945 79 G HA2 0.083 4.061 3.960 0.029 0.000 0.156 79 G HA3 0.083 4.061 3.960 0.029 0.000 0.156 79 G C -0.881 174.031 174.900 0.020 0.000 1.375 79 G CA -0.734 44.389 45.100 0.038 0.000 1.039 79 G HN 0.339 nan 8.290 nan 0.000 0.586 80 Q N -0.279 119.527 119.800 0.010 0.000 2.392 80 Q HA 0.331 4.688 4.340 0.029 0.000 0.262 80 Q C 0.247 176.245 176.000 -0.004 0.000 1.003 80 Q CA -0.140 55.654 55.803 -0.015 0.000 0.888 80 Q CB 1.352 30.075 28.738 -0.025 0.000 1.260 80 Q HN 0.468 nan 8.270 nan 0.000 0.435 81 R N 0.466 120.933 120.500 -0.056 0.000 2.334 81 R HA 0.095 4.452 4.340 0.029 0.000 0.212 81 R C 0.193 176.492 176.300 -0.002 0.000 0.897 81 R CA 0.685 56.753 56.100 -0.053 0.000 1.056 81 R CB 0.705 30.746 30.300 -0.432 0.000 1.046 81 R HN 0.868 nan 8.270 nan 0.000 0.513 82 T N -0.933 113.599 114.554 -0.038 0.000 2.906 82 T HA 0.328 4.695 4.350 0.029 0.000 0.295 82 T C -0.724 173.959 174.700 -0.028 0.000 1.061 82 T CA -1.112 60.964 62.100 -0.040 0.000 1.000 82 T CB 2.505 71.332 68.868 -0.067 0.000 1.103 82 T HN -0.006 nan 8.240 nan 0.000 0.486 83 D N 0.444 120.837 120.400 -0.011 0.000 2.539 83 D HA 0.261 4.918 4.640 0.029 0.000 0.276 83 D C 1.332 177.597 176.300 -0.058 0.000 1.206 83 D CA -1.009 52.986 54.000 -0.008 0.000 1.081 83 D CB 0.716 41.555 40.800 0.066 0.000 1.142 83 D HN 0.750 nan 8.370 nan 0.000 0.595 84 K N -1.068 119.247 120.400 -0.142 0.000 2.362 84 K HA -0.148 4.190 4.320 0.029 0.000 0.200 84 K C 0.695 177.060 176.600 -0.390 0.000 1.046 84 K CA 1.002 57.108 56.287 -0.302 0.000 0.952 84 K CB -0.466 31.774 32.500 -0.434 0.000 0.753 84 K HN 0.384 nan 8.250 nan 0.000 0.466 85 Y N 0.595 120.875 120.300 -0.033 0.000 2.457 85 Y HA 0.252 4.819 4.550 0.028 0.000 0.263 85 Y C 1.400 177.277 175.900 -0.040 0.000 1.164 85 Y CA 0.212 58.294 58.100 -0.031 0.000 1.274 85 Y CB 0.810 39.255 38.460 -0.026 0.000 1.097 85 Y HN 0.362 nan 8.280 nan 0.000 0.523 86 G N 0.794 109.620 108.800 0.043 0.000 2.143 86 G HA2 -0.287 3.690 3.960 0.029 0.000 0.249 86 G HA3 -0.287 3.690 3.960 0.029 0.000 0.249 86 G C 0.225 175.106 174.900 -0.031 0.000 0.981 86 G CA -0.404 44.693 45.100 -0.004 0.000 0.665 86 G HN 0.320 nan 8.290 nan 0.000 0.528 87 R N 0.421 120.917 120.500 -0.006 0.000 2.390 87 R HA 0.497 4.854 4.340 0.029 0.000 0.291 87 R C 1.125 177.324 176.300 -0.167 0.000 1.070 87 R CA 0.033 56.079 56.100 -0.089 0.000 1.014 87 R CB 0.849 31.138 30.300 -0.018 0.000 1.007 87 R HN 0.290 nan 8.270 nan 0.000 0.466 88 G N 2.657 111.199 108.800 -0.430 0.000 2.432 88 G HA2 0.191 4.168 3.960 0.029 0.000 0.239 88 G HA3 0.191 4.168 3.960 0.029 0.000 0.239 88 G C -0.254 174.595 174.900 -0.085 0.000 1.291 88 G CA -0.509 44.336 45.100 -0.425 0.000 0.863 88 G HN 0.384 nan 8.290 nan 0.000 0.560 89 L N 1.996 123.294 121.223 0.125 0.000 2.295 89 L HA 0.645 5.003 4.340 0.029 0.000 0.281 89 L C 0.395 177.295 176.870 0.051 0.000 1.018 89 L CA -0.384 54.506 54.840 0.084 0.000 0.841 89 L CB 1.103 43.197 42.059 0.060 0.000 1.218 89 L HN 0.702 nan 8.230 nan 0.000 0.424 90 A N 2.606 125.379 122.820 -0.079 0.000 2.609 90 A HA 0.737 5.074 4.320 0.029 0.000 0.291 90 A C -1.821 175.543 177.584 -0.366 0.000 1.096 90 A CA -0.527 51.350 52.037 -0.266 0.000 0.684 90 A CB 1.063 19.850 19.000 -0.354 0.000 1.282 90 A HN 0.412 nan 8.150 nan 0.000 0.412 91 Y N 0.867 121.121 120.300 -0.076 0.000 2.316 91 Y HA 0.524 5.091 4.550 0.029 0.000 0.331 91 Y C 0.366 176.101 175.900 -0.275 0.000 1.083 91 Y CA -0.487 57.525 58.100 -0.147 0.000 1.206 91 Y CB 0.831 39.273 38.460 -0.030 0.000 1.195 91 Y HN 0.329 nan 8.280 nan 0.000 0.497 92 I N 4.223 124.647 120.570 -0.242 0.000 2.404 92 I HA 0.251 4.438 4.170 0.029 0.000 0.293 92 I C -0.874 175.029 176.117 -0.356 0.000 0.992 92 I CA -1.642 59.511 61.300 -0.245 0.000 1.149 92 I CB 0.958 38.838 38.000 -0.200 0.000 1.315 92 I HN 0.531 nan 8.210 nan 0.000 0.446 93 Y N 3.696 123.958 120.300 -0.063 0.000 2.364 93 Y HA 0.660 5.226 4.550 0.027 0.000 0.340 93 Y C 0.355 176.228 175.900 -0.045 0.000 0.975 93 Y CA -0.883 57.193 58.100 -0.041 0.000 1.089 93 Y CB 2.033 40.472 38.460 -0.034 0.000 1.192 93 Y HN 0.621 nan 8.280 nan 0.000 0.454 94 A N 2.494 125.369 122.820 0.091 0.000 2.291 94 A HA 0.492 4.829 4.320 0.029 0.000 0.311 94 A C -0.463 177.150 177.584 0.048 0.000 1.224 94 A CA -0.764 51.296 52.037 0.038 0.000 0.821 94 A CB 0.137 19.131 19.000 -0.009 0.000 1.172 94 A HN 0.895 nan 8.150 nan 0.000 0.494 95 D N 2.186 122.609 120.400 0.037 0.000 2.704 95 D HA -0.220 4.437 4.640 0.029 0.000 0.232 95 D C 1.256 177.584 176.300 0.046 0.000 1.183 95 D CA 2.465 56.483 54.000 0.030 0.000 0.647 95 D CB -1.119 39.689 40.800 0.012 0.000 1.013 95 D HN 1.838 nan 8.370 nan 0.000 0.415 96 G N -0.551 108.293 108.800 0.074 0.000 2.184 96 G HA2 -0.380 3.598 3.960 0.029 0.000 0.264 96 G HA3 -0.380 3.598 3.960 0.029 0.000 0.264 96 G C 0.276 175.283 174.900 0.179 0.000 0.975 96 G CA 0.804 45.947 45.100 0.072 0.000 0.642 96 G HN 0.498 nan 8.290 nan 0.000 0.536 97 K N 0.219 120.731 120.400 0.185 0.000 2.235 97 K HA 0.591 4.928 4.320 0.029 0.000 0.266 97 K C 0.392 177.057 176.600 0.109 0.000 0.980 97 K CA -0.730 55.649 56.287 0.153 0.000 0.849 97 K CB 1.596 34.140 32.500 0.073 0.000 1.098 97 K HN 0.205 nan 8.250 nan 0.000 0.445 98 M N 4.494 124.100 119.600 0.010 0.000 2.227 98 M HA -0.018 4.480 4.480 0.029 0.000 0.349 98 M C 0.680 176.867 176.300 -0.189 0.000 1.443 98 M CA 0.020 55.089 55.300 -0.384 0.000 1.110 98 M CB 0.808 33.107 32.600 -0.502 0.000 1.773 98 M HN 0.542 nan 8.290 nan 0.000 0.463 99 V N 4.957 124.765 119.914 -0.177 0.000 2.407 99 V HA -0.309 3.828 4.120 0.029 0.000 0.248 99 V C 1.630 177.708 176.094 -0.027 0.000 1.055 99 V CA 2.247 64.522 62.300 -0.042 0.000 1.049 99 V CB -1.075 30.726 31.823 -0.037 0.000 0.662 99 V HN 0.836 nan 8.190 nan 0.000 0.455 100 N N 0.247 118.898 118.700 -0.083 0.000 2.104 100 N HA -0.195 4.562 4.740 0.029 0.000 0.190 100 N C 1.902 177.371 175.510 -0.068 0.000 1.024 100 N CA 1.506 54.530 53.050 -0.043 0.000 0.853 100 N CB -0.346 38.151 38.487 0.017 0.000 1.008 100 N HN 0.519 nan 8.380 nan 0.000 0.424 101 E N 0.744 120.870 120.200 -0.124 0.000 2.072 101 E HA -0.040 4.327 4.350 0.029 0.000 0.190 101 E C 1.825 178.368 176.600 -0.095 0.000 0.982 101 E CA 0.876 57.172 56.400 -0.173 0.000 0.803 101 E CB -0.119 29.412 29.700 -0.283 0.000 0.755 101 E HN 0.316 nan 8.360 nan 0.000 0.453 102 A N 1.466 124.277 122.820 -0.014 0.000 1.917 102 A HA -0.184 4.153 4.320 0.029 0.000 0.219 102 A C 2.396 179.938 177.584 -0.069 0.000 1.182 102 A CA 1.376 53.459 52.037 0.076 0.000 0.633 102 A CB -0.784 18.379 19.000 0.272 0.000 0.819 102 A HN 0.300 nan 8.150 nan 0.000 0.448 103 L N -0.813 120.352 121.223 -0.097 0.000 2.046 103 L HA -0.168 4.189 4.340 0.029 0.000 0.208 103 L C 2.523 179.253 176.870 -0.234 0.000 1.077 103 L CA 1.155 55.819 54.840 -0.294 0.000 0.747 103 L CB -0.451 41.523 42.059 -0.141 0.000 0.896 103 L HN 0.263 nan 8.230 nan 0.000 0.432 104 V N -0.543 119.297 119.914 -0.122 0.000 2.379 104 V HA -0.214 3.923 4.120 0.029 0.000 0.245 104 V C 2.611 178.680 176.094 -0.042 0.000 1.044 104 V CA 1.453 63.719 62.300 -0.058 0.000 1.036 104 V CB -0.510 31.286 31.823 -0.046 0.000 0.664 104 V HN 0.380 nan 8.190 nan 0.000 0.453 105 R N 0.653 121.110 120.500 -0.072 0.000 2.127 105 R HA -0.134 4.223 4.340 0.029 0.000 0.238 105 R C 1.993 178.263 176.300 -0.049 0.000 1.134 105 R CA 1.496 57.570 56.100 -0.044 0.000 0.975 105 R CB -0.409 29.876 30.300 -0.025 0.000 0.865 105 R HN 0.444 nan 8.270 nan 0.000 0.447 106 Q N -0.689 119.031 119.800 -0.133 0.000 2.360 106 Q HA 0.200 4.557 4.340 0.029 0.000 0.202 106 Q C 0.515 176.417 176.000 -0.163 0.000 0.915 106 Q CA 0.722 56.420 55.803 -0.174 0.000 0.943 106 Q CB 0.561 29.061 28.738 -0.397 0.000 1.064 106 Q HN 0.569 nan 8.270 nan 0.000 0.511 107 G N 1.466 110.219 108.800 -0.079 0.000 2.249 107 G HA2 -0.260 3.717 3.960 0.029 0.000 0.273 107 G HA3 -0.260 3.717 3.960 0.029 0.000 0.273 107 G C 0.492 175.183 174.900 -0.349 0.000 1.036 107 G CA 0.410 45.458 45.100 -0.087 0.000 0.824 107 G HN 0.423 nan 8.290 nan 0.000 0.504 108 L N -0.827 120.210 121.223 -0.310 0.000 2.693 108 L HA 0.637 4.994 4.340 0.029 0.000 0.235 108 L C 1.126 177.860 176.870 -0.227 0.000 1.127 108 L CA 0.615 55.265 54.840 -0.315 0.000 0.914 108 L CB 0.265 42.109 42.059 -0.359 0.000 1.193 108 L HN 0.601 nan 8.230 nan 0.000 0.502 109 A N -0.212 122.498 122.820 -0.183 0.000 2.604 109 A HA 0.617 4.955 4.320 0.029 0.000 0.295 109 A C -1.115 176.447 177.584 -0.037 0.000 1.067 109 A CA -0.674 51.297 52.037 -0.109 0.000 0.683 109 A CB 1.577 20.533 19.000 -0.073 0.000 1.281 109 A HN -0.035 nan 8.150 nan 0.000 0.407 110 K N 0.505 120.899 120.400 -0.009 0.000 2.123 110 K HA 0.590 4.927 4.320 0.029 0.000 0.248 110 K C -0.604 176.045 176.600 0.082 0.000 0.969 110 K CA -0.739 55.612 56.287 0.106 0.000 0.882 110 K CB 1.920 34.472 32.500 0.087 0.000 1.080 110 K HN 0.441 nan 8.250 nan 0.000 0.441 111 V N 2.635 122.608 119.914 0.098 0.000 2.521 111 V HA 0.062 4.199 4.120 0.029 0.000 0.286 111 V C 0.671 176.795 176.094 0.050 0.000 1.034 111 V CA -0.271 62.062 62.300 0.054 0.000 1.045 111 V CB 0.654 32.499 31.823 0.036 0.000 0.974 111 V HN 0.901 nan 8.190 nan 0.000 0.480 112 A N 4.758 127.599 122.820 0.034 0.000 2.346 112 A HA 0.310 4.647 4.320 0.029 0.000 0.255 112 A C -0.269 177.328 177.584 0.021 0.000 1.113 112 A CA -0.167 51.893 52.037 0.039 0.000 0.798 112 A CB -0.054 18.965 19.000 0.031 0.000 1.073 112 A HN 0.790 nan 8.150 nan 0.000 0.502 113 Y N 0.447 120.671 120.300 -0.126 0.000 2.526 113 Y HA 0.359 4.926 4.550 0.028 0.000 0.330 113 Y C 0.069 175.684 175.900 -0.475 0.000 1.156 113 Y CA 0.318 58.269 58.100 -0.249 0.000 1.419 113 Y CB 0.348 38.664 38.460 -0.240 0.000 1.250 113 Y HN 0.360 nan 8.280 nan 0.000 0.540 114 V N 7.535 126.915 119.914 -0.890 0.000 2.481 114 V HA 0.186 4.323 4.120 0.029 0.000 0.286 114 V C -1.116 174.520 176.094 -0.763 0.000 1.042 114 V CA -0.792 61.123 62.300 -0.642 0.000 0.928 114 V CB 0.875 32.493 31.823 -0.341 0.000 0.986 114 V HN 0.565 nan 8.190 nan 0.000 0.462 115 Y N 3.064 123.289 120.300 -0.125 0.000 2.376 115 Y HA 0.426 4.992 4.550 0.027 0.000 0.326 115 Y C 0.576 176.452 175.900 -0.040 0.000 0.970 115 Y CA -1.089 56.966 58.100 -0.075 0.000 1.248 115 Y CB 0.987 39.443 38.460 -0.006 0.000 1.117 115 Y HN 0.468 nan 8.280 nan 0.000 0.476 116 K N 4.188 124.639 120.400 0.085 0.000 2.414 116 K HA 0.102 4.439 4.320 0.029 0.000 0.272 116 K C -1.803 174.843 176.600 0.076 0.000 0.993 116 K CA -1.099 55.224 56.287 0.060 0.000 0.964 116 K CB 0.658 33.176 32.500 0.031 0.000 0.925 116 K HN 0.371 nan 8.250 nan 0.000 0.487 117 P HA 0.112 nan 4.420 nan 0.000 0.258 117 P C -0.682 176.655 177.300 0.062 0.000 1.416 117 P CA -0.042 63.088 63.100 0.050 0.000 0.927 117 P CB 0.195 31.920 31.700 0.041 0.000 1.444 118 N N 1.841 120.589 118.700 0.079 0.000 3.188 118 N HA 0.077 4.834 4.740 0.029 0.000 0.279 118 N C 0.236 175.805 175.510 0.097 0.000 1.213 118 N CA 0.066 53.170 53.050 0.091 0.000 1.138 118 N CB -0.861 37.676 38.487 0.083 0.000 1.417 118 N HN 0.459 nan 8.380 nan 0.000 0.526 119 N N -2.498 116.257 118.700 0.093 0.000 2.286 119 N HA 0.044 4.801 4.740 0.029 0.000 0.245 119 N C 0.255 175.799 175.510 0.056 0.000 1.363 119 N CA -0.318 52.780 53.050 0.080 0.000 0.822 119 N CB 0.225 38.724 38.487 0.021 0.000 1.345 119 N HN -0.198 nan 8.380 nan 0.000 0.494 120 T N -0.065 114.508 114.554 0.031 0.000 2.684 120 T HA -0.151 4.216 4.350 0.029 0.000 0.267 120 T C 0.798 175.357 174.700 -0.235 0.000 1.036 120 T CA 1.215 63.231 62.100 -0.139 0.000 1.148 120 T CB -0.326 68.398 68.868 -0.239 0.000 0.863 120 T HN 0.440 nan 8.240 nan 0.000 0.436 121 H N 0.729 119.777 119.070 -0.037 0.000 2.567 121 H HA 0.280 4.852 4.556 0.028 0.000 0.294 121 H C 1.873 177.207 175.328 0.010 0.000 1.050 121 H CA -0.093 55.894 56.048 -0.101 0.000 1.168 121 H CB -0.115 29.412 29.762 -0.392 0.000 1.422 121 H HN 0.557 nan 8.280 nan 0.000 0.562 122 E N 0.750 121.017 120.200 0.111 0.000 2.085 122 E HA -0.182 4.185 4.350 0.029 0.000 0.194 122 E C 1.727 178.367 176.600 0.067 0.000 0.994 122 E CA 0.811 57.259 56.400 0.080 0.000 0.801 122 E CB 0.409 30.131 29.700 0.036 0.000 0.743 122 E HN 0.318 nan 8.360 nan 0.000 0.453 123 Q N -0.307 119.538 119.800 0.076 0.000 2.083 123 Q HA -0.178 4.180 4.340 0.029 0.000 0.198 123 Q C 2.151 178.222 176.000 0.118 0.000 0.969 123 Q CA 1.409 57.254 55.803 0.070 0.000 0.838 123 Q CB -0.373 28.398 28.738 0.054 0.000 0.900 123 Q HN 0.433 nan 8.270 nan 0.000 0.436 124 H N 0.981 120.065 119.070 0.023 0.000 2.319 124 H HA -0.077 4.496 4.556 0.029 0.000 0.299 124 H C 1.997 177.324 175.328 -0.002 0.000 1.092 124 H CA 1.559 57.610 56.048 0.005 0.000 1.302 124 H CB -0.394 29.366 29.762 -0.004 0.000 1.373 124 H HN 0.134 nan 8.280 nan 0.000 0.497 125 L N -0.260 120.927 121.223 -0.060 0.000 2.093 125 L HA -0.131 4.226 4.340 0.029 0.000 0.208 125 L C 2.850 179.689 176.870 -0.053 0.000 1.085 125 L CA 1.314 56.073 54.840 -0.135 0.000 0.755 125 L CB -0.374 41.653 42.059 -0.053 0.000 0.904 125 L HN 0.254 nan 8.230 nan 0.000 0.435 126 R N 0.181 120.676 120.500 -0.007 0.000 2.092 126 R HA -0.154 4.203 4.340 0.029 0.000 0.231 126 R C 2.309 178.594 176.300 -0.024 0.000 1.119 126 R CA 1.204 57.295 56.100 -0.014 0.000 0.970 126 R CB -0.025 30.271 30.300 -0.006 0.000 0.864 126 R HN 0.320 nan 8.270 nan 0.000 0.440 127 K N -0.327 120.079 120.400 0.010 0.000 2.057 127 K HA -0.043 4.294 4.320 0.029 0.000 0.206 127 K C 2.101 178.703 176.600 0.003 0.000 1.050 127 K CA 1.615 57.914 56.287 0.019 0.000 0.935 127 K CB 0.037 32.582 32.500 0.075 0.000 0.715 127 K HN 0.008 nan 8.250 nan 0.000 0.439 128 S N 0.981 116.678 115.700 -0.004 0.000 2.402 128 S HA -0.150 4.337 4.470 0.029 0.000 0.229 128 S C 1.866 176.434 174.600 -0.054 0.000 1.021 128 S CA 0.972 59.152 58.200 -0.032 0.000 0.974 128 S CB -0.076 63.071 63.200 -0.089 0.000 0.800 128 S HN 0.345 nan 8.310 nan 0.000 0.484 129 E N 1.366 121.530 120.200 -0.059 0.000 2.106 129 E HA -0.120 4.247 4.350 0.029 0.000 0.192 129 E C 2.093 178.564 176.600 -0.214 0.000 0.984 129 E CA 0.915 57.269 56.400 -0.076 0.000 0.806 129 E CB -0.195 29.483 29.700 -0.036 0.000 0.750 129 E HN 0.493 nan 8.360 nan 0.000 0.458 130 A N 0.680 123.395 122.820 -0.175 0.000 1.933 130 A HA -0.232 4.105 4.320 0.029 0.000 0.218 130 A C 2.081 179.543 177.584 -0.203 0.000 1.175 130 A CA 1.658 53.564 52.037 -0.218 0.000 0.628 130 A CB -0.487 18.430 19.000 -0.138 0.000 0.814 130 A HN 0.270 nan 8.150 nan 0.000 0.444 131 Q N -0.178 119.545 119.800 -0.130 0.000 2.079 131 Q HA 0.029 4.386 4.340 0.029 0.000 0.200 131 Q C 2.053 177.991 176.000 -0.103 0.000 0.974 131 Q CA 2.002 57.750 55.803 -0.093 0.000 0.840 131 Q CB -0.580 28.131 28.738 -0.045 0.000 0.898 131 Q HN 0.538 nan 8.270 nan 0.000 0.430 132 A N 0.371 123.130 122.820 -0.102 0.000 1.972 132 A HA -0.203 4.134 4.320 0.029 0.000 0.219 132 A C 1.982 179.487 177.584 -0.132 0.000 1.169 132 A CA 1.612 53.627 52.037 -0.038 0.000 0.635 132 A CB -0.429 18.623 19.000 0.087 0.000 0.810 132 A HN 0.347 nan 8.150 nan 0.000 0.446 133 K N -0.609 119.493 120.400 -0.498 0.000 2.025 133 K HA -0.148 4.189 4.320 0.029 0.000 0.207 133 K C 2.197 178.642 176.600 -0.258 0.000 1.049 133 K CA 1.672 57.549 56.287 -0.684 0.000 0.933 133 K CB -0.135 31.845 32.500 -0.866 0.000 0.714 133 K HN 0.359 nan 8.250 nan 0.000 0.438 134 K N 1.453 121.729 120.400 -0.207 0.000 2.103 134 K HA -0.155 4.182 4.320 0.029 0.000 0.207 134 K C 1.241 177.805 176.600 -0.060 0.000 1.048 134 K CA 1.562 57.781 56.287 -0.113 0.000 0.930 134 K CB 0.162 32.604 32.500 -0.098 0.000 0.716 134 K HN 0.150 nan 8.250 nan 0.000 0.444 135 E N 0.221 120.394 120.200 -0.046 0.000 2.489 135 E HA 0.026 4.393 4.350 0.029 0.000 0.193 135 E C -0.648 175.965 176.600 0.021 0.000 1.057 135 E CA -0.014 56.381 56.400 -0.008 0.000 0.866 135 E CB 0.285 29.984 29.700 -0.001 0.000 0.916 135 E HN 0.153 nan 8.360 nan 0.000 0.500 136 K N 0.891 121.314 120.400 0.038 0.000 3.148 136 K HA -0.201 4.137 4.320 0.029 0.000 0.267 136 K C -0.688 175.979 176.600 0.111 0.000 0.996 136 K CA 0.301 56.650 56.287 0.103 0.000 0.737 136 K CB -1.678 30.862 32.500 0.067 0.000 1.308 136 K HN 0.230 nan 8.250 nan 0.000 0.470 137 L N 1.013 122.319 121.223 0.139 0.000 2.312 137 L HA 0.193 4.551 4.340 0.029 0.000 0.281 137 L C 1.500 178.321 176.870 -0.082 0.000 1.070 137 L CA -0.502 54.365 54.840 0.046 0.000 0.805 137 L CB 0.804 42.882 42.059 0.032 0.000 1.174 137 L HN 0.328 nan 8.230 nan 0.000 0.434 138 N N 1.936 120.511 118.700 -0.209 0.000 1.866 138 N HA -0.361 4.396 4.740 0.029 0.000 0.151 138 N C 1.176 176.102 175.510 -0.972 0.000 0.464 138 N CA 2.494 55.159 53.050 -0.641 0.000 1.302 138 N CB -0.730 37.370 38.487 -0.644 0.000 1.343 138 N HN 0.603 nan 8.380 nan 0.000 0.418 139 I N -0.035 119.851 120.570 -1.139 0.000 2.423 139 I HA -0.200 3.987 4.170 0.029 0.000 0.254 139 I C 1.614 177.270 176.117 -0.768 0.000 1.151 139 I CA 1.378 62.070 61.300 -1.013 0.000 1.421 139 I CB -0.329 36.983 38.000 -1.147 0.000 1.079 139 I HN 0.393 nan 8.210 nan 0.000 0.431 140 W N 0.783 121.968 121.300 -0.193 0.000 3.353 140 W HA 0.134 4.812 4.660 0.029 0.000 0.304 140 W C 1.552 178.031 176.519 -0.066 0.000 1.273 140 W CA -0.469 56.814 57.345 -0.103 0.000 1.773 140 W CB -0.180 29.223 29.460 -0.096 0.000 1.095 140 W HN 0.008 nan 8.180 nan 0.000 0.676 141 S N 0.000 115.742 115.700 0.071 0.000 2.498 141 S HA 0.000 4.487 4.470 0.029 0.000 0.327 141 S CA 0.000 58.249 58.200 0.081 0.000 1.107 141 S CB 0.000 63.238 63.200 0.063 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517