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 1g9s_1_A DATA FIRST_RESID 5 DATA SEQUENCE MKHTVEVMIP EAEIKARIAE LGRQITERYK DSGSDMVLVG LLRGSFMFMA DATA SEQUENCE DLCREVQVSH EVDFMTASSX XXXXXXXRDL KILKDLDEDI RGKDVLIVED DATA SEQUENCE IIDSGNTLSK VREILSLREP KSLAICTLLD KPSRREVNVP VEFIGFSIPD DATA SEQUENCE EFVVGYGIDY AQRYRHLPYI GKVILLD 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.465 176.300 0.276 0.000 1.140 5 M CA 0.000 55.414 55.300 0.191 0.000 0.988 5 M CB 0.000 32.685 32.600 0.142 0.000 1.302 6 K N 1.586 122.082 120.400 0.160 0.000 2.401 6 K HA 0.494 4.814 4.320 0.000 0.000 0.278 6 K C -0.674 176.034 176.600 0.180 0.000 1.018 6 K CA 0.954 57.307 56.287 0.111 0.000 0.981 6 K CB -0.517 32.014 32.500 0.051 0.000 0.933 6 K HN 0.727 nan 8.250 nan 0.000 0.477 7 H N -2.426 116.704 119.070 0.100 0.000 2.932 7 H HA 0.745 5.301 4.556 0.000 0.000 0.307 7 H C -0.660 174.724 175.328 0.093 0.000 1.391 7 H CA -0.485 55.616 56.048 0.088 0.000 1.130 7 H CB 1.086 30.918 29.762 0.117 0.000 1.836 7 H HN 0.523 nan 8.280 nan 0.000 0.522 8 T N 0.707 115.387 114.554 0.211 0.000 2.906 8 T HA 0.592 4.942 4.350 0.000 0.000 0.295 8 T C -1.015 173.800 174.700 0.191 0.000 1.075 8 T CA -0.791 61.390 62.100 0.136 0.000 1.005 8 T CB 1.963 70.870 68.868 0.065 0.000 1.136 8 T HN 0.507 nan 8.240 nan 0.000 0.498 9 V N 1.947 121.928 119.914 0.112 0.000 2.487 9 V HA 0.470 4.590 4.120 0.000 0.000 0.298 9 V C -0.357 175.759 176.094 0.037 0.000 1.028 9 V CA -0.750 61.570 62.300 0.033 0.000 0.860 9 V CB 1.681 33.437 31.823 -0.112 0.000 0.991 9 V HN 0.847 nan 8.190 nan 0.000 0.427 10 E N 2.546 122.759 120.200 0.021 0.000 2.244 10 E HA 0.570 4.920 4.350 0.000 0.000 0.266 10 E C -1.080 175.514 176.600 -0.009 0.000 0.914 10 E CA -0.909 55.487 56.400 -0.006 0.000 0.794 10 E CB 2.798 32.486 29.700 -0.020 0.000 1.210 10 E HN 0.419 nan 8.360 nan 0.000 0.414 11 V N 3.006 122.853 119.914 -0.112 0.000 2.655 11 V HA -0.022 4.098 4.120 0.000 0.000 0.300 11 V C 0.785 176.820 176.094 -0.099 0.000 1.044 11 V CA 0.797 62.984 62.300 -0.188 0.000 1.095 11 V CB 0.974 32.557 31.823 -0.400 0.000 0.952 11 V HN 0.832 nan 8.190 nan 0.000 0.485 12 M N 4.429 123.993 119.600 -0.060 0.000 2.777 12 M HA 0.437 4.917 4.480 0.000 0.000 0.244 12 M C -0.092 176.111 176.300 -0.162 0.000 1.457 12 M CA 0.942 56.182 55.300 -0.099 0.000 1.174 12 M CB 0.812 33.359 32.600 -0.088 0.000 1.321 12 M HN 0.470 nan 8.290 nan 0.000 0.546 13 I N 1.781 122.256 120.570 -0.158 0.000 2.497 13 I HA 0.388 4.558 4.170 0.000 0.000 0.284 13 I C -2.554 173.490 176.117 -0.121 0.000 1.060 13 I CA -2.067 59.081 61.300 -0.253 0.000 1.071 13 I CB 1.733 39.447 38.000 -0.476 0.000 1.216 13 I HN -0.056 nan 8.210 nan 0.000 0.442 14 P HA 0.017 nan 4.420 nan 0.000 0.269 14 P C 0.807 178.116 177.300 0.014 0.000 1.209 14 P CA -0.046 63.018 63.100 -0.060 0.000 0.776 14 P CB 0.844 32.497 31.700 -0.078 0.000 0.876 15 E N 2.794 123.050 120.200 0.095 0.000 2.114 15 E HA -0.310 4.040 4.350 0.000 0.000 0.199 15 E C 1.600 178.249 176.600 0.081 0.000 1.008 15 E CA 1.833 58.306 56.400 0.122 0.000 0.810 15 E CB -0.412 29.393 29.700 0.175 0.000 0.739 15 E HN 0.466 nan 8.360 nan 0.000 0.456 16 A N 0.772 123.628 122.820 0.060 0.000 1.930 16 A HA -0.218 4.102 4.320 0.000 0.000 0.217 16 A C 2.048 179.670 177.584 0.063 0.000 1.175 16 A CA 1.614 53.685 52.037 0.057 0.000 0.627 16 A CB -0.557 18.467 19.000 0.040 0.000 0.815 16 A HN 0.473 nan 8.150 nan 0.000 0.443 17 E N -0.113 120.117 120.200 0.051 0.000 2.077 17 E HA -0.161 4.189 4.350 0.000 0.000 0.193 17 E C 1.818 178.532 176.600 0.190 0.000 0.989 17 E CA 1.335 57.788 56.400 0.089 0.000 0.800 17 E CB -0.223 29.481 29.700 0.007 0.000 0.746 17 E HN 0.677 nan 8.360 nan 0.000 0.452 18 I N 0.809 121.456 120.570 0.127 0.000 2.179 18 I HA -0.275 3.895 4.170 0.000 0.000 0.242 18 I C 2.669 178.847 176.117 0.103 0.000 1.088 18 I CA 1.190 62.573 61.300 0.138 0.000 1.357 18 I CB -0.326 37.607 38.000 -0.110 0.000 1.051 18 I HN 0.102 nan 8.210 nan 0.000 0.409 19 K N 1.316 121.772 120.400 0.093 0.000 2.074 19 K HA -0.240 4.080 4.320 0.000 0.000 0.209 19 K C 2.170 178.818 176.600 0.078 0.000 1.048 19 K CA 1.745 58.090 56.287 0.097 0.000 0.926 19 K CB -0.117 32.439 32.500 0.093 0.000 0.713 19 K HN 0.324 nan 8.250 nan 0.000 0.444 20 A N 1.161 124.027 122.820 0.077 0.000 1.873 20 A HA -0.163 4.157 4.320 0.000 0.000 0.215 20 A C 2.100 179.706 177.584 0.037 0.000 1.186 20 A CA 1.616 53.688 52.037 0.058 0.000 0.616 20 A CB -0.546 18.492 19.000 0.063 0.000 0.823 20 A HN 0.343 nan 8.150 nan 0.000 0.442 21 R N 0.204 120.727 120.500 0.039 0.000 2.105 21 R HA -0.049 4.291 4.340 0.000 0.000 0.239 21 R C 1.751 178.016 176.300 -0.058 0.000 1.135 21 R CA 1.780 57.830 56.100 -0.084 0.000 0.967 21 R CB -0.636 29.473 30.300 -0.318 0.000 0.861 21 R HN 0.579 nan 8.270 nan 0.000 0.442 22 I N 0.047 120.631 120.570 0.022 0.000 2.315 22 I HA -0.200 3.970 4.170 0.000 0.000 0.248 22 I C 2.289 178.419 176.117 0.022 0.000 1.117 22 I CA 1.136 62.478 61.300 0.070 0.000 1.404 22 I CB -0.483 37.602 38.000 0.142 0.000 1.071 22 I HN 0.314 nan 8.210 nan 0.000 0.419 23 A N 0.659 123.492 122.820 0.021 0.000 1.908 23 A HA -0.284 4.036 4.320 0.000 0.000 0.218 23 A C 2.196 179.778 177.584 -0.005 0.000 1.181 23 A CA 2.188 54.230 52.037 0.009 0.000 0.627 23 A CB -0.537 18.474 19.000 0.018 0.000 0.818 23 A HN 0.420 nan 8.150 nan 0.000 0.445 24 E N 0.379 120.575 120.200 -0.006 0.000 2.017 24 E HA -0.147 4.203 4.350 0.000 0.000 0.193 24 E C 1.855 178.448 176.600 -0.012 0.000 0.997 24 E CA 1.481 57.876 56.400 -0.009 0.000 0.804 24 E CB -0.588 29.101 29.700 -0.018 0.000 0.757 24 E HN 0.544 nan 8.360 nan 0.000 0.448 25 L N -0.052 121.160 121.223 -0.019 0.000 2.051 25 L HA -0.212 4.128 4.340 0.000 0.000 0.214 25 L C 2.457 179.268 176.870 -0.098 0.000 1.076 25 L CA 1.506 56.329 54.840 -0.029 0.000 0.758 25 L CB -0.946 41.114 42.059 0.003 0.000 0.890 25 L HN 0.381 nan 8.230 nan 0.000 0.433 26 G N -0.309 108.442 108.800 -0.080 0.000 2.446 26 G HA2 -0.246 3.715 3.960 0.000 0.000 0.217 26 G HA3 -0.246 3.715 3.960 0.000 0.000 0.217 26 G C 1.680 176.534 174.900 -0.076 0.000 1.168 26 G CA 0.606 45.646 45.100 -0.101 0.000 0.771 26 G HN 0.318 nan 8.290 nan 0.000 0.551 27 R N 0.038 120.516 120.500 -0.036 0.000 2.083 27 R HA -0.085 4.255 4.340 0.000 0.000 0.237 27 R C 2.818 179.117 176.300 -0.001 0.000 1.137 27 R CA 1.589 57.681 56.100 -0.012 0.000 0.951 27 R CB -0.507 29.794 30.300 0.002 0.000 0.851 27 R HN 0.444 nan 8.270 nan 0.000 0.434 28 Q N 0.511 120.319 119.800 0.013 0.000 2.061 28 Q HA -0.155 4.186 4.340 0.000 0.000 0.204 28 Q C 2.266 178.300 176.000 0.058 0.000 0.984 28 Q CA 1.525 57.378 55.803 0.083 0.000 0.846 28 Q CB -0.183 28.665 28.738 0.182 0.000 0.902 28 Q HN 0.390 nan 8.270 nan 0.000 0.421 29 I N 0.250 120.722 120.570 -0.164 0.000 2.286 29 I HA -0.259 3.911 4.170 0.000 0.000 0.248 29 I C 2.224 178.358 176.117 0.027 0.000 1.115 29 I CA 1.102 62.249 61.300 -0.255 0.000 1.392 29 I CB -0.393 37.294 38.000 -0.522 0.000 1.065 29 I HN 0.228 nan 8.210 nan 0.000 0.418 30 T N -0.073 114.467 114.554 -0.023 0.000 2.674 30 T HA -0.236 4.114 4.350 0.000 0.000 0.265 30 T C 1.807 176.542 174.700 0.058 0.000 1.039 30 T CA 1.746 63.857 62.100 0.018 0.000 1.150 30 T CB -0.260 68.604 68.868 -0.007 0.000 0.864 30 T HN 0.270 nan 8.240 nan 0.000 0.427 31 E N 1.282 121.508 120.200 0.044 0.000 2.097 31 E HA -0.190 4.160 4.350 0.000 0.000 0.196 31 E C 2.223 178.841 176.600 0.029 0.000 1.000 31 E CA 1.454 57.877 56.400 0.037 0.000 0.804 31 E CB -0.232 29.490 29.700 0.036 0.000 0.740 31 E HN 0.302 nan 8.360 nan 0.000 0.454 32 R N -0.973 119.553 120.500 0.044 0.000 2.081 32 R HA -0.125 4.215 4.340 0.000 0.000 0.235 32 R C 1.537 177.699 176.300 -0.231 0.000 1.131 32 R CA 1.815 57.866 56.100 -0.082 0.000 0.960 32 R CB -0.596 29.679 30.300 -0.041 0.000 0.856 32 R HN 0.347 nan 8.270 nan 0.000 0.436 33 Y N 0.552 120.855 120.300 0.005 0.000 2.458 33 Y HA 0.197 4.747 4.550 0.000 0.000 0.256 33 Y C 1.533 177.428 175.900 -0.009 0.000 1.159 33 Y CA 0.221 58.316 58.100 -0.007 0.000 1.261 33 Y CB 0.104 38.544 38.460 -0.035 0.000 1.119 33 Y HN 0.153 nan 8.280 nan 0.000 0.524 34 K N -0.195 120.270 120.400 0.109 0.000 2.152 34 K HA -0.162 4.158 4.320 0.000 0.000 0.206 34 K C 0.193 176.822 176.600 0.049 0.000 1.048 34 K CA 2.109 58.437 56.287 0.068 0.000 0.933 34 K CB -0.099 32.426 32.500 0.043 0.000 0.721 34 K HN 0.146 nan 8.250 nan 0.000 0.447 35 D N 0.545 120.965 120.400 0.034 0.000 2.363 35 D HA 0.027 4.667 4.640 0.000 0.000 0.214 35 D C 1.244 177.559 176.300 0.025 0.000 1.093 35 D CA 0.106 54.119 54.000 0.022 0.000 0.837 35 D CB 0.800 41.605 40.800 0.007 0.000 0.948 35 D HN 0.233 nan 8.370 nan 0.000 0.507 36 S N 0.218 115.945 115.700 0.045 0.000 2.348 36 S HA -0.058 4.412 4.470 0.000 0.000 0.221 36 S C 1.866 176.493 174.600 0.045 0.000 1.033 36 S CA 2.330 60.561 58.200 0.051 0.000 1.010 36 S CB -0.139 63.127 63.200 0.109 0.000 0.891 36 S HN 0.437 nan 8.310 nan 0.000 0.442 37 G N -0.223 108.607 108.800 0.050 0.000 2.195 37 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 37 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 37 G C 0.225 175.146 174.900 0.035 0.000 0.984 37 G CA 0.474 45.596 45.100 0.036 0.000 0.633 37 G HN 0.751 nan 8.290 nan 0.000 0.525 38 S N 0.829 116.555 115.700 0.044 0.000 2.718 38 S HA 0.612 5.082 4.470 0.000 0.000 0.300 38 S C -0.257 174.364 174.600 0.036 0.000 1.117 38 S CA -0.786 57.436 58.200 0.036 0.000 1.002 38 S CB 1.423 64.646 63.200 0.039 0.000 1.092 38 S HN 0.299 nan 8.310 nan 0.000 0.542 39 D N 1.363 121.777 120.400 0.023 0.000 2.400 39 D HA 0.167 4.807 4.640 0.000 0.000 0.238 39 D C -0.175 176.132 176.300 0.011 0.000 1.157 39 D CA 0.466 54.475 54.000 0.015 0.000 0.889 39 D CB 0.330 41.133 40.800 0.006 0.000 1.199 39 D HN 0.377 nan 8.370 nan 0.000 0.436 40 M N 1.245 120.844 119.600 -0.001 0.000 2.518 40 M HA 0.483 4.964 4.480 0.000 0.000 0.300 40 M C -1.862 174.414 176.300 -0.039 0.000 1.175 40 M CA -0.864 54.407 55.300 -0.048 0.000 0.890 40 M CB 2.262 34.799 32.600 -0.105 0.000 1.710 40 M HN 0.169 nan 8.290 nan 0.000 0.453 41 V N 6.082 125.941 119.914 -0.091 0.000 2.733 41 V HA 0.531 4.651 4.120 0.000 0.000 0.306 41 V C -1.667 174.343 176.094 -0.140 0.000 1.084 41 V CA -0.639 61.616 62.300 -0.075 0.000 0.905 41 V CB 2.289 34.078 31.823 -0.057 0.000 1.010 41 V HN 0.911 nan 8.190 nan 0.000 0.424 42 L N 6.749 127.885 121.223 -0.144 0.000 2.275 42 L HA 0.630 4.970 4.340 0.000 0.000 0.288 42 L C -0.607 176.131 176.870 -0.221 0.000 1.046 42 L CA -0.809 53.906 54.840 -0.209 0.000 0.805 42 L CB 1.672 43.584 42.059 -0.246 0.000 1.193 42 L HN 0.419 nan 8.230 nan 0.000 0.426 43 V N 2.535 122.340 119.914 -0.181 0.000 2.313 43 V HA 0.426 4.546 4.120 0.000 0.000 0.278 43 V C 0.708 176.719 176.094 -0.138 0.000 1.017 43 V CA -0.533 61.659 62.300 -0.179 0.000 0.823 43 V CB 1.246 33.019 31.823 -0.083 0.000 1.010 43 V HN 0.890 nan 8.190 nan 0.000 0.443 44 G N 4.330 112.986 108.800 -0.240 0.000 2.420 44 G HA2 0.550 4.510 3.960 0.000 0.000 0.284 44 G HA3 0.550 4.510 3.960 0.000 0.000 0.284 44 G C -0.870 174.151 174.900 0.201 0.000 1.177 44 G CA -0.508 44.599 45.100 0.012 0.000 0.841 44 G HN 0.454 nan 8.290 nan 0.000 0.527 45 L N 2.582 123.929 121.223 0.206 0.000 2.259 45 L HA 0.287 4.627 4.340 0.000 0.000 0.288 45 L C 0.166 177.169 176.870 0.223 0.000 1.051 45 L CA -0.720 54.234 54.840 0.190 0.000 0.824 45 L CB 0.912 43.050 42.059 0.131 0.000 1.206 45 L HN 0.218 nan 8.230 nan 0.000 0.429 46 L N 3.209 124.567 121.223 0.225 0.000 2.473 46 L HA 0.139 4.479 4.340 0.000 0.000 0.268 46 L C 1.641 178.585 176.870 0.122 0.000 1.215 46 L CA 0.568 55.506 54.840 0.163 0.000 0.823 46 L CB 0.106 42.210 42.059 0.075 0.000 1.099 46 L HN 0.601 nan 8.230 nan 0.000 0.483 47 R N 0.671 121.238 120.500 0.112 0.000 2.128 47 R HA 0.080 4.420 4.340 0.000 0.000 0.211 47 R C 1.827 178.281 176.300 0.258 0.000 1.067 47 R CA 0.910 57.089 56.100 0.132 0.000 1.010 47 R CB -0.340 30.004 30.300 0.074 0.000 0.922 47 R HN 0.911 nan 8.270 nan 0.000 0.457 48 G N -0.350 108.565 108.800 0.192 0.000 2.532 48 G HA2 -0.304 3.656 3.960 0.000 0.000 0.222 48 G HA3 -0.304 3.656 3.960 0.000 0.000 0.222 48 G C 1.120 176.107 174.900 0.146 0.000 1.102 48 G CA 1.302 46.504 45.100 0.169 0.000 0.742 48 G HN 0.493 nan 8.290 nan 0.000 0.577 49 S N 0.155 115.976 115.700 0.202 0.000 2.557 49 S HA 0.207 4.677 4.470 0.000 0.000 0.223 49 S C 1.713 176.426 174.600 0.188 0.000 0.969 49 S CA 0.253 58.575 58.200 0.203 0.000 0.927 49 S CB -0.432 62.929 63.200 0.269 0.000 0.806 49 S HN 0.523 nan 8.310 nan 0.000 0.489 50 F N 1.271 121.307 119.950 0.143 0.000 2.161 50 F HA 0.052 4.579 4.527 0.000 0.000 0.300 50 F C 2.089 177.930 175.800 0.068 0.000 1.089 50 F CA 1.255 59.327 58.000 0.119 0.000 1.282 50 F CB -0.492 38.476 39.000 -0.054 0.000 1.010 50 F HN 0.286 nan 8.300 nan 0.000 0.485 51 M N -0.542 118.319 119.600 -1.232 0.000 2.123 51 M HA -0.074 4.406 4.480 0.000 0.000 0.263 51 M C 2.187 178.249 176.300 -0.397 0.000 1.069 51 M CA 1.658 56.386 55.300 -0.953 0.000 1.133 51 M CB -0.440 31.331 32.600 -1.381 0.000 1.356 51 M HN 0.291 nan 8.290 nan 0.000 0.415 52 F N 0.966 120.732 119.950 -0.307 0.000 2.171 52 F HA -0.239 4.288 4.527 0.000 0.000 0.300 52 F C 2.058 177.889 175.800 0.052 0.000 1.090 52 F CA 1.821 59.887 58.000 0.109 0.000 1.293 52 F CB -0.546 38.575 39.000 0.202 0.000 1.013 52 F HN 0.243 nan 8.300 nan 0.000 0.486 53 M N 1.020 120.564 119.600 -0.092 0.000 2.067 53 M HA -0.030 4.450 4.480 0.000 0.000 0.260 53 M C 2.341 178.583 176.300 -0.096 0.000 1.069 53 M CA 2.229 57.440 55.300 -0.149 0.000 1.117 53 M CB -1.269 31.382 32.600 0.084 0.000 1.334 53 M HN 0.139 nan 8.290 nan 0.000 0.407 54 A N 0.093 122.915 122.820 0.004 0.000 1.903 54 A HA -0.238 4.082 4.320 0.000 0.000 0.219 54 A C 1.921 179.499 177.584 -0.010 0.000 1.191 54 A CA 2.440 54.494 52.037 0.028 0.000 0.638 54 A CB -1.324 17.703 19.000 0.045 0.000 0.823 54 A HN 0.634 nan 8.150 nan 0.000 0.451 55 D N -0.844 119.546 120.400 -0.016 0.000 2.123 55 D HA -0.056 4.584 4.640 0.000 0.000 0.200 55 D C 1.858 178.124 176.300 -0.057 0.000 0.976 55 D CA 1.032 55.044 54.000 0.020 0.000 0.831 55 D CB -0.469 40.422 40.800 0.151 0.000 0.974 55 D HN 0.324 nan 8.370 nan 0.000 0.469 56 L N 1.428 122.522 121.223 -0.214 0.000 2.017 56 L HA -0.156 4.184 4.340 0.000 0.000 0.208 56 L C 2.526 179.272 176.870 -0.208 0.000 1.073 56 L CA 1.686 56.334 54.840 -0.320 0.000 0.745 56 L CB -0.794 40.821 42.059 -0.741 0.000 0.894 56 L HN 0.294 nan 8.230 nan 0.000 0.432 57 C N -1.057 118.151 119.300 -0.154 0.000 2.410 57 C HA -0.091 4.370 4.460 0.000 0.000 0.281 57 C C 2.595 177.616 174.990 0.052 0.000 1.318 57 C CA 0.616 59.634 59.018 0.000 0.000 1.776 57 C CB -1.651 26.174 27.740 0.142 0.000 1.942 57 C HN 0.503 nan 8.230 nan 0.000 0.508 58 R N 0.823 121.324 120.500 0.001 0.000 2.235 58 R HA 0.045 4.385 4.340 0.000 0.000 0.213 58 R C 1.917 178.220 176.300 0.004 0.000 1.059 58 R CA 0.915 57.022 56.100 0.011 0.000 0.997 58 R CB -0.140 30.166 30.300 0.009 0.000 0.884 58 R HN 0.599 nan 8.270 nan 0.000 0.462 59 E N -0.186 120.000 120.200 -0.023 0.000 2.472 59 E HA 0.061 4.411 4.350 0.000 0.000 0.196 59 E C -0.292 176.279 176.600 -0.048 0.000 1.033 59 E CA 0.196 56.578 56.400 -0.031 0.000 0.886 59 E CB 0.758 30.432 29.700 -0.042 0.000 0.944 59 E HN -0.021 nan 8.360 nan 0.000 0.492 60 V N 3.596 123.476 119.914 -0.057 0.000 2.356 60 V HA 0.036 4.156 4.120 0.000 0.000 0.258 60 V C 0.882 176.979 176.094 0.004 0.000 1.065 60 V CA -0.057 62.185 62.300 -0.096 0.000 0.935 60 V CB 0.965 32.614 31.823 -0.291 0.000 1.061 60 V HN 0.013 nan 8.190 nan 0.000 0.484 61 Q N 3.212 123.010 119.800 -0.005 0.000 2.283 61 Q HA 0.106 4.446 4.340 0.000 0.000 0.223 61 Q C 0.040 176.061 176.000 0.035 0.000 0.918 61 Q CA 0.155 55.970 55.803 0.021 0.000 0.952 61 Q CB 0.373 29.117 28.738 0.011 0.000 1.030 61 Q HN 0.740 nan 8.270 nan 0.000 0.452 62 V N -3.201 116.748 119.914 0.058 0.000 2.709 62 V HA 0.518 4.638 4.120 0.000 0.000 0.308 62 V C -0.084 176.101 176.094 0.151 0.000 1.062 62 V CA -1.030 61.311 62.300 0.069 0.000 0.901 62 V CB 2.266 34.115 31.823 0.043 0.000 1.003 62 V HN 0.051 nan 8.190 nan 0.000 0.425 63 S N 5.386 121.137 115.700 0.084 0.000 2.555 63 S HA 0.281 4.751 4.470 0.000 0.000 0.293 63 S C -0.050 174.603 174.600 0.088 0.000 1.248 63 S CA 0.190 58.418 58.200 0.047 0.000 1.096 63 S CB -0.860 62.343 63.200 0.006 0.000 0.881 63 S HN 1.325 nan 8.310 nan 0.000 0.498 64 H N 1.853 120.879 119.070 -0.073 0.000 2.943 64 H HA 0.690 5.246 4.556 0.000 0.000 0.323 64 H C -0.838 174.438 175.328 -0.087 0.000 1.296 64 H CA -1.084 54.908 56.048 -0.094 0.000 1.155 64 H CB 0.963 30.641 29.762 -0.141 0.000 1.882 64 H HN 0.518 nan 8.280 nan 0.000 0.553 65 E N 0.392 120.582 120.200 -0.017 0.000 2.263 65 E HA 0.527 4.877 4.350 0.000 0.000 0.264 65 E C -1.519 175.057 176.600 -0.041 0.000 0.923 65 E CA -0.905 55.446 56.400 -0.082 0.000 0.802 65 E CB 2.146 31.816 29.700 -0.051 0.000 1.228 65 E HN 0.458 nan 8.360 nan 0.000 0.417 66 V N 3.245 123.103 119.914 -0.093 0.000 2.487 66 V HA 0.490 4.610 4.120 0.000 0.000 0.298 66 V C -0.736 175.227 176.094 -0.218 0.000 1.028 66 V CA -0.742 61.461 62.300 -0.162 0.000 0.860 66 V CB 1.662 33.396 31.823 -0.148 0.000 0.991 66 V HN 0.738 nan 8.190 nan 0.000 0.427 67 D N 2.119 122.301 120.400 -0.363 0.000 2.559 67 D HA 0.658 5.298 4.640 0.000 0.000 0.250 67 D C -1.522 174.455 176.300 -0.538 0.000 1.135 67 D CA -0.212 53.633 54.000 -0.259 0.000 0.955 67 D CB 2.575 43.317 40.800 -0.097 0.000 1.442 67 D HN 0.226 nan 8.370 nan 0.000 0.471 68 F N 0.318 120.280 119.950 0.019 0.000 2.620 68 F HA 0.595 5.122 4.527 0.000 0.000 0.320 68 F C 0.053 175.868 175.800 0.025 0.000 1.069 68 F CA -0.886 57.131 58.000 0.028 0.000 0.953 68 F CB 2.136 41.157 39.000 0.035 0.000 1.322 68 F HN 0.120 nan 8.300 nan 0.000 0.479 69 M N 1.739 121.482 119.600 0.239 0.000 2.413 69 M HA 0.523 5.003 4.480 0.000 0.000 0.287 69 M C -1.645 174.734 176.300 0.131 0.000 1.186 69 M CA -0.305 55.079 55.300 0.140 0.000 0.927 69 M CB 2.391 35.044 32.600 0.088 0.000 1.715 69 M HN 0.705 nan 8.290 nan 0.000 0.478 70 T N 1.801 116.410 114.554 0.093 0.000 2.824 70 T HA 0.928 5.279 4.350 0.000 0.000 0.282 70 T C -0.926 173.809 174.700 0.058 0.000 0.993 70 T CA -0.422 61.724 62.100 0.076 0.000 0.967 70 T CB 1.512 70.414 68.868 0.056 0.000 0.960 70 T HN 0.908 nan 8.240 nan 0.000 0.441 71 A N 2.924 125.778 122.820 0.057 0.000 2.413 71 A HA 0.876 5.196 4.320 0.000 0.000 0.307 71 A C 0.498 178.108 177.584 0.042 0.000 1.087 71 A CA -0.635 51.429 52.037 0.046 0.000 0.750 71 A CB 1.448 20.475 19.000 0.046 0.000 1.296 71 A HN 1.381 nan 8.150 nan 0.000 0.423 72 S N 0.677 116.398 115.700 0.036 0.000 2.602 72 S HA 0.766 5.236 4.470 0.000 0.000 0.257 72 S C 0.494 175.115 174.600 0.035 0.000 1.250 72 S CA 0.390 58.610 58.200 0.033 0.000 0.986 72 S CB 0.297 63.514 63.200 0.028 0.000 1.040 72 S HN 2.192 nan 8.310 nan 0.000 0.562 83 D N 1.951 122.361 120.400 0.017 0.000 2.382 83 D HA 0.209 4.850 4.640 0.000 0.000 0.240 83 D C -0.249 176.062 176.300 0.020 0.000 1.146 83 D CA -0.006 54.004 54.000 0.017 0.000 0.897 83 D CB 0.740 41.550 40.800 0.016 0.000 1.197 83 D HN -0.085 nan 8.370 nan 0.000 0.432 84 L N 2.200 123.435 121.223 0.020 0.000 2.259 84 L HA 0.210 4.550 4.340 0.000 0.000 0.288 84 L C -0.012 176.872 176.870 0.023 0.000 1.051 84 L CA -0.124 54.730 54.840 0.023 0.000 0.824 84 L CB 0.022 42.095 42.059 0.024 0.000 1.206 84 L HN 0.132 nan 8.230 nan 0.000 0.429 85 K N 4.990 125.405 120.400 0.023 0.000 2.123 85 K HA 0.522 4.842 4.320 0.000 0.000 0.259 85 K C -0.677 175.939 176.600 0.026 0.000 0.960 85 K CA -0.688 55.613 56.287 0.022 0.000 0.872 85 K CB 2.078 34.590 32.500 0.020 0.000 1.079 85 K HN 0.428 nan 8.250 nan 0.000 0.440 86 I N 4.386 124.971 120.570 0.025 0.000 2.294 86 I HA 0.007 4.177 4.170 0.000 0.000 0.295 86 I C 0.953 177.086 176.117 0.026 0.000 1.098 86 I CA -0.071 61.246 61.300 0.028 0.000 1.277 86 I CB 0.250 38.267 38.000 0.027 0.000 1.434 86 I HN 0.508 nan 8.210 nan 0.000 0.498 87 L N 4.896 126.136 121.223 0.029 0.000 2.395 87 L HA 0.040 4.380 4.340 0.000 0.000 0.218 87 L C 0.649 177.534 176.870 0.025 0.000 1.130 87 L CA 0.786 55.641 54.840 0.024 0.000 0.826 87 L CB -0.382 41.691 42.059 0.024 0.000 0.941 87 L HN 0.472 nan 8.230 nan 0.000 0.451 88 K N 0.224 120.645 120.400 0.034 0.000 2.670 88 K HA 0.227 4.547 4.320 0.000 0.000 0.274 88 K C -1.422 175.207 176.600 0.049 0.000 1.068 88 K CA -0.299 56.011 56.287 0.038 0.000 0.967 88 K CB 0.920 33.443 32.500 0.039 0.000 1.297 88 K HN -0.223 nan 8.250 nan 0.000 0.477 89 D N 2.461 122.885 120.400 0.041 0.000 2.383 89 D HA 0.263 4.903 4.640 0.000 0.000 0.248 89 D C 0.009 176.338 176.300 0.049 0.000 1.170 89 D CA -0.373 53.651 54.000 0.041 0.000 0.977 89 D CB 0.829 41.647 40.800 0.030 0.000 1.120 89 D HN 0.418 nan 8.370 nan 0.000 0.481 90 L N 1.593 122.842 121.223 0.043 0.000 2.482 90 L HA 0.022 4.362 4.340 0.000 0.000 0.273 90 L C 1.617 178.508 176.870 0.035 0.000 1.228 90 L CA 0.727 55.592 54.840 0.041 0.000 0.827 90 L CB 0.118 42.190 42.059 0.021 0.000 1.099 90 L HN 0.374 nan 8.230 nan 0.000 0.494 91 D N -0.627 119.795 120.400 0.036 0.000 2.366 91 D HA 0.031 4.671 4.640 0.000 0.000 0.205 91 D C 0.233 176.543 176.300 0.017 0.000 1.022 91 D CA 0.373 54.391 54.000 0.029 0.000 0.868 91 D CB 0.686 41.508 40.800 0.036 0.000 0.953 91 D HN 0.485 nan 8.370 nan 0.000 0.514 92 E N 1.111 121.317 120.200 0.010 0.000 2.232 92 E HA 0.265 4.616 4.350 0.000 0.000 0.265 92 E C -0.496 176.105 176.600 0.002 0.000 1.001 92 E CA -0.433 55.968 56.400 0.002 0.000 0.870 92 E CB 1.290 30.985 29.700 -0.009 0.000 1.175 92 E HN -0.096 nan 8.360 nan 0.000 0.407 93 D N 1.032 121.432 120.400 0.001 0.000 2.198 93 D HA 0.233 4.873 4.640 0.000 0.000 0.245 93 D C 1.006 177.306 176.300 -0.000 0.000 1.079 93 D CA -0.320 53.681 54.000 0.002 0.000 0.854 93 D CB 1.052 41.854 40.800 0.004 0.000 1.148 93 D HN 0.384 nan 8.370 nan 0.000 0.456 94 I N -1.005 119.566 120.570 0.002 0.000 4.018 94 I HA 0.248 4.418 4.170 0.000 0.000 0.337 94 I C 0.940 177.061 176.117 0.007 0.000 1.327 94 I CA -0.458 60.843 61.300 0.001 0.000 1.100 94 I CB 0.301 38.300 38.000 -0.000 0.000 1.025 94 I HN -0.006 nan 8.210 nan 0.000 0.396 95 R N 2.826 123.331 120.500 0.008 0.000 2.504 95 R HA 0.108 4.449 4.340 0.000 0.000 0.291 95 R C 1.115 177.422 176.300 0.012 0.000 0.974 95 R CA 1.373 57.479 56.100 0.011 0.000 1.077 95 R CB 0.085 30.391 30.300 0.009 0.000 0.926 95 R HN 0.619 nan 8.270 nan 0.000 0.407 96 G N 3.245 112.055 108.800 0.016 0.000 2.225 96 G HA2 -0.320 3.640 3.960 0.000 0.000 0.267 96 G HA3 -0.320 3.640 3.960 0.000 0.000 0.267 96 G C -0.418 174.495 174.900 0.022 0.000 1.024 96 G CA 0.693 45.804 45.100 0.018 0.000 0.784 96 G HN 0.583 nan 8.290 nan 0.000 0.507 97 K N -0.209 120.205 120.400 0.023 0.000 2.435 97 K HA 0.407 4.727 4.320 0.000 0.000 0.251 97 K C -1.043 175.579 176.600 0.037 0.000 0.954 97 K CA -1.112 55.189 56.287 0.024 0.000 0.820 97 K CB 1.503 34.007 32.500 0.008 0.000 1.292 97 K HN 0.034 nan 8.250 nan 0.000 0.436 98 D N 1.837 122.266 120.400 0.049 0.000 2.312 98 D HA 0.154 4.794 4.640 0.000 0.000 0.252 98 D C -0.637 175.654 176.300 -0.016 0.000 1.150 98 D CA 0.001 54.054 54.000 0.089 0.000 0.870 98 D CB 1.389 42.301 40.800 0.187 0.000 1.153 98 D HN 0.014 nan 8.370 nan 0.000 0.457 99 V N 3.827 123.745 119.914 0.006 0.000 2.448 99 V HA 0.267 4.387 4.120 0.000 0.000 0.295 99 V C 0.151 176.213 176.094 -0.052 0.000 1.025 99 V CA -0.806 61.467 62.300 -0.045 0.000 0.859 99 V CB 2.246 34.063 31.823 -0.011 0.000 0.988 99 V HN 0.391 nan 8.190 nan 0.000 0.431 100 L N 6.270 127.409 121.223 -0.139 0.000 2.301 100 L HA 0.558 4.898 4.340 0.000 0.000 0.278 100 L C -0.412 176.411 176.870 -0.078 0.000 1.022 100 L CA -0.477 54.291 54.840 -0.119 0.000 0.854 100 L CB 1.017 42.902 42.059 -0.290 0.000 1.226 100 L HN 0.587 nan 8.230 nan 0.000 0.429 101 I N 5.037 125.605 120.570 -0.004 0.000 2.517 101 I HA 0.054 4.224 4.170 0.000 0.000 0.285 101 I C 0.011 176.151 176.117 0.038 0.000 1.106 101 I CA -0.174 61.133 61.300 0.011 0.000 1.402 101 I CB 1.124 39.149 38.000 0.042 0.000 1.399 101 I HN 0.230 nan 8.210 nan 0.000 0.535 102 V N 6.369 126.296 119.914 0.022 0.000 2.333 102 V HA 0.267 4.387 4.120 0.000 0.000 0.274 102 V C 0.064 176.269 176.094 0.185 0.000 1.028 102 V CA -0.386 61.968 62.300 0.089 0.000 0.851 102 V CB 1.146 32.947 31.823 -0.035 0.000 1.000 102 V HN 0.686 nan 8.190 nan 0.000 0.456 103 E N 3.224 123.572 120.200 0.247 0.000 2.244 103 E HA 0.377 4.727 4.350 0.000 0.000 0.266 103 E C 0.442 177.151 176.600 0.182 0.000 0.914 103 E CA -0.591 55.923 56.400 0.191 0.000 0.794 103 E CB 1.789 31.558 29.700 0.115 0.000 1.210 103 E HN 0.611 nan 8.360 nan 0.000 0.414 104 D N 2.786 123.252 120.400 0.109 0.000 2.201 104 D HA 0.044 4.684 4.640 0.000 0.000 0.209 104 D C 0.462 176.720 176.300 -0.070 0.000 0.961 104 D CA 0.318 54.322 54.000 0.008 0.000 0.861 104 D CB 0.316 41.149 40.800 0.055 0.000 0.997 104 D HN 0.283 nan 8.370 nan 0.000 0.486 105 I N -0.468 120.086 120.570 -0.027 0.000 2.775 105 I HA 0.429 4.599 4.170 0.000 0.000 0.295 105 I C -2.030 174.076 176.117 -0.018 0.000 1.287 105 I CA -1.204 60.070 61.300 -0.044 0.000 1.029 105 I CB 2.364 40.324 38.000 -0.067 0.000 1.282 105 I HN -0.061 nan 8.210 nan 0.000 0.426 106 I N 7.223 127.782 120.570 -0.019 0.000 2.466 106 I HA 0.459 4.629 4.170 0.000 0.000 0.289 106 I C -0.765 175.345 176.117 -0.011 0.000 1.026 106 I CA -0.357 60.941 61.300 -0.004 0.000 1.078 106 I CB 1.792 39.796 38.000 0.006 0.000 1.249 106 I HN 0.756 nan 8.210 nan 0.000 0.429 107 D N 2.200 122.595 120.400 -0.008 0.000 3.163 107 D HA -0.048 4.592 4.640 0.000 0.000 0.228 107 D C 1.554 177.854 176.300 -0.000 0.000 1.521 107 D CA 0.709 54.704 54.000 -0.009 0.000 1.334 107 D CB -0.400 40.391 40.800 -0.015 0.000 1.126 107 D HN 0.364 nan 8.370 nan 0.000 0.304 108 S N -0.428 115.275 115.700 0.005 0.000 2.387 108 S HA 0.283 4.753 4.470 0.000 0.000 0.226 108 S C 2.096 176.701 174.600 0.009 0.000 1.026 108 S CA 1.126 59.331 58.200 0.009 0.000 0.972 108 S CB -0.632 62.575 63.200 0.013 0.000 0.814 108 S HN 1.001 nan 8.310 nan 0.000 0.477 109 G N 1.562 110.369 108.800 0.011 0.000 2.176 109 G HA2 -0.317 3.643 3.960 0.000 0.000 0.253 109 G HA3 -0.317 3.643 3.960 0.000 0.000 0.253 109 G C 0.548 175.458 174.900 0.017 0.000 0.979 109 G CA 0.426 45.534 45.100 0.014 0.000 0.641 109 G HN 0.581 nan 8.290 nan 0.000 0.530 110 N N 0.035 118.745 118.700 0.017 0.000 2.028 110 N HA -0.083 4.657 4.740 0.000 0.000 0.194 110 N C 2.284 177.808 175.510 0.022 0.000 1.050 110 N CA 1.854 54.915 53.050 0.019 0.000 0.848 110 N CB -0.332 38.166 38.487 0.019 0.000 1.038 110 N HN 0.344 nan 8.380 nan 0.000 0.423 111 T N 2.187 116.757 114.554 0.026 0.000 2.635 111 T HA -0.116 4.234 4.350 0.000 0.000 0.267 111 T C 1.898 176.618 174.700 0.032 0.000 1.040 111 T CA 0.770 62.888 62.100 0.030 0.000 1.156 111 T CB -0.329 68.559 68.868 0.034 0.000 0.863 111 T HN 0.094 nan 8.240 nan 0.000 0.430 112 L N 1.085 122.328 121.223 0.033 0.000 2.012 112 L HA -0.111 4.229 4.340 0.000 0.000 0.210 112 L C 2.842 179.730 176.870 0.031 0.000 1.073 112 L CA 1.654 56.515 54.840 0.036 0.000 0.748 112 L CB -1.472 40.609 42.059 0.037 0.000 0.891 112 L HN 0.328 nan 8.230 nan 0.000 0.431 113 S N -0.683 115.033 115.700 0.026 0.000 2.372 113 S HA -0.223 4.248 4.470 0.000 0.000 0.227 113 S C 2.023 176.636 174.600 0.022 0.000 1.044 113 S CA 1.445 59.658 58.200 0.022 0.000 1.050 113 S CB 0.063 63.274 63.200 0.018 0.000 0.901 113 S HN 0.291 nan 8.310 nan 0.000 0.447 114 K N 0.655 121.069 120.400 0.023 0.000 2.031 114 K HA 0.084 4.404 4.320 0.000 0.000 0.205 114 K C 2.204 178.820 176.600 0.025 0.000 1.049 114 K CA 1.112 57.413 56.287 0.023 0.000 0.939 114 K CB -1.175 31.338 32.500 0.023 0.000 0.717 114 K HN 0.359 nan 8.250 nan 0.000 0.438 115 V N 1.527 121.459 119.914 0.030 0.000 2.324 115 V HA -0.258 3.862 4.120 0.000 0.000 0.250 115 V C 2.619 178.731 176.094 0.030 0.000 1.060 115 V CA 1.979 64.298 62.300 0.032 0.000 1.042 115 V CB -0.510 31.337 31.823 0.039 0.000 0.650 115 V HN 0.333 nan 8.190 nan 0.000 0.450 116 R N -0.020 120.498 120.500 0.030 0.000 2.081 116 R HA -0.183 4.157 4.340 0.000 0.000 0.235 116 R C 2.322 178.637 176.300 0.025 0.000 1.131 116 R CA 1.854 57.972 56.100 0.029 0.000 0.960 116 R CB -0.204 30.114 30.300 0.030 0.000 0.856 116 R HN 0.632 nan 8.270 nan 0.000 0.436 117 E N 0.253 120.466 120.200 0.022 0.000 2.077 117 E HA -0.211 4.139 4.350 0.000 0.000 0.193 117 E C 2.059 178.670 176.600 0.019 0.000 0.989 117 E CA 1.570 57.981 56.400 0.019 0.000 0.800 117 E CB -0.137 29.573 29.700 0.017 0.000 0.746 117 E HN 0.424 nan 8.360 nan 0.000 0.452 118 I N 1.065 121.647 120.570 0.020 0.000 2.208 118 I HA -0.295 3.875 4.170 0.000 0.000 0.245 118 I C 2.345 178.473 176.117 0.019 0.000 1.097 118 I CA 1.135 62.447 61.300 0.020 0.000 1.363 118 I CB -0.263 37.750 38.000 0.022 0.000 1.051 118 I HN 0.141 nan 8.210 nan 0.000 0.413 119 L N -0.477 120.758 121.223 0.021 0.000 2.156 119 L HA -0.141 4.199 4.340 0.000 0.000 0.208 119 L C 2.710 179.591 176.870 0.019 0.000 1.095 119 L CA 0.866 55.717 54.840 0.019 0.000 0.770 119 L CB -0.595 41.476 42.059 0.019 0.000 0.914 119 L HN 0.213 nan 8.230 nan 0.000 0.439 120 S N 0.552 116.263 115.700 0.020 0.000 2.387 120 S HA -0.172 4.298 4.470 0.000 0.000 0.230 120 S C 2.005 176.615 174.600 0.016 0.000 1.035 120 S CA 1.217 59.429 58.200 0.019 0.000 1.014 120 S CB -0.227 62.984 63.200 0.019 0.000 0.836 120 S HN 0.335 nan 8.310 nan 0.000 0.466 121 L N 0.559 121.791 121.223 0.015 0.000 2.187 121 L HA -0.052 4.288 4.340 0.000 0.000 0.213 121 L C 2.394 179.272 176.870 0.013 0.000 1.100 121 L CA 1.155 56.003 54.840 0.013 0.000 0.765 121 L CB -0.411 41.656 42.059 0.013 0.000 0.904 121 L HN 0.288 nan 8.230 nan 0.000 0.437 122 R N 0.234 120.742 120.500 0.013 0.000 2.313 122 R HA 0.039 4.379 4.340 0.000 0.000 0.199 122 R C -0.268 176.040 176.300 0.013 0.000 0.958 122 R CA -0.055 56.053 56.100 0.012 0.000 1.047 122 R CB -0.063 30.244 30.300 0.012 0.000 0.955 122 R HN 0.268 nan 8.270 nan 0.000 0.481 123 E N 0.769 120.977 120.200 0.014 0.000 2.240 123 E HA -0.142 4.208 4.350 0.000 0.000 0.194 123 E C -2.392 174.218 176.600 0.017 0.000 1.385 123 E CA -0.155 56.254 56.400 0.015 0.000 0.686 123 E CB -0.718 28.990 29.700 0.013 0.000 1.125 123 E HN 0.321 nan 8.360 nan 0.000 0.359 124 P HA -0.029 nan 4.420 nan 0.000 0.276 124 P C 0.400 177.718 177.300 0.030 0.000 1.252 124 P CA -0.259 62.855 63.100 0.024 0.000 0.802 124 P CB 1.057 32.772 31.700 0.026 0.000 1.035 125 K N 0.706 121.127 120.400 0.035 0.000 2.057 125 K HA -0.043 4.277 4.320 0.000 0.000 0.207 125 K C 0.579 177.209 176.600 0.051 0.000 1.049 125 K CA 1.285 57.596 56.287 0.040 0.000 0.931 125 K CB -0.053 32.475 32.500 0.046 0.000 0.714 125 K HN 0.659 nan 8.250 nan 0.000 0.440 126 S N -0.728 115.015 115.700 0.073 0.000 2.556 126 S HA 0.500 4.970 4.470 0.000 0.000 0.271 126 S C -1.131 173.529 174.600 0.100 0.000 1.135 126 S CA -1.148 57.108 58.200 0.092 0.000 0.858 126 S CB 1.840 65.122 63.200 0.138 0.000 1.114 126 S HN 0.118 nan 8.310 nan 0.000 0.468 127 L N 1.702 122.982 121.223 0.094 0.000 2.441 127 L HA 0.810 5.150 4.340 0.000 0.000 0.270 127 L C -0.549 176.385 176.870 0.107 0.000 0.973 127 L CA -0.404 54.488 54.840 0.086 0.000 0.842 127 L CB 1.447 43.538 42.059 0.054 0.000 1.239 127 L HN 1.175 nan 8.230 nan 0.000 0.406 128 A N 5.247 128.152 122.820 0.142 0.000 2.486 128 A HA 0.882 5.202 4.320 0.000 0.000 0.289 128 A C -1.322 176.355 177.584 0.155 0.000 1.176 128 A CA -0.589 51.551 52.037 0.172 0.000 0.757 128 A CB 1.954 21.143 19.000 0.315 0.000 1.337 128 A HN 0.595 nan 8.150 nan 0.000 0.423 129 I N -0.322 120.354 120.570 0.176 0.000 2.608 129 I HA 0.475 4.645 4.170 0.000 0.000 0.295 129 I C -1.062 175.205 176.117 0.250 0.000 1.049 129 I CA -0.504 60.892 61.300 0.160 0.000 1.063 129 I CB 2.078 40.141 38.000 0.106 0.000 1.248 129 I HN 0.642 nan 8.210 nan 0.000 0.424 130 C N 4.566 124.002 119.300 0.227 0.000 2.381 130 C HA 0.685 5.146 4.460 0.000 0.000 0.328 130 C C -0.054 175.110 174.990 0.290 0.000 1.190 130 C CA -0.093 59.099 59.018 0.290 0.000 1.369 130 C CB 0.728 28.590 27.740 0.203 0.000 2.029 130 C HN 0.875 nan 8.230 nan 0.000 0.448 131 T N 4.223 118.895 114.554 0.197 0.000 2.885 131 T HA 0.433 4.783 4.350 0.000 0.000 0.285 131 T C 0.651 175.246 174.700 -0.174 0.000 1.019 131 T CA -0.519 61.619 62.100 0.062 0.000 1.010 131 T CB 1.276 70.157 68.868 0.021 0.000 1.022 131 T HN 0.759 nan 8.240 nan 0.000 0.466 132 L N 4.896 125.763 121.223 -0.593 0.000 2.049 132 L HA 0.466 4.806 4.340 0.000 0.000 0.203 132 L C 0.184 176.875 176.870 -0.297 0.000 1.074 132 L CA 1.592 55.925 54.840 -0.844 0.000 0.749 132 L CB -0.265 41.070 42.059 -1.206 0.000 0.907 132 L HN 0.600 nan 8.230 nan 0.000 0.439 133 L N -0.316 120.794 121.223 -0.189 0.000 2.330 133 L HA 0.457 4.797 4.340 0.000 0.000 0.271 133 L C -1.231 175.612 176.870 -0.045 0.000 1.013 133 L CA -0.810 53.992 54.840 -0.062 0.000 0.816 133 L CB 1.605 43.622 42.059 -0.070 0.000 1.287 133 L HN 0.021 nan 8.230 nan 0.000 0.435 134 D N 0.777 121.168 120.400 -0.014 0.000 2.936 134 D HA 0.263 4.903 4.640 0.000 0.000 0.238 134 D C -1.113 175.181 176.300 -0.011 0.000 1.248 134 D CA -0.538 53.454 54.000 -0.013 0.000 0.903 134 D CB 1.630 42.428 40.800 -0.004 0.000 1.544 134 D HN 0.318 nan 8.370 nan 0.000 0.543 135 K N 4.902 125.292 120.400 -0.017 0.000 2.459 135 K HA 0.279 4.599 4.320 0.000 0.000 0.218 135 K C -1.933 174.661 176.600 -0.009 0.000 1.067 135 K CA -1.658 54.619 56.287 -0.016 0.000 1.045 135 K CB 1.548 34.034 32.500 -0.024 0.000 1.623 135 K HN 0.212 nan 8.250 nan 0.000 0.509 136 P HA -0.256 nan 4.420 nan 0.000 0.216 136 P C 1.210 178.508 177.300 -0.004 0.000 1.150 136 P CA 1.308 64.406 63.100 -0.005 0.000 0.843 136 P CB 0.195 31.892 31.700 -0.004 0.000 0.787 137 S N -1.480 114.218 115.700 -0.004 0.000 2.537 137 S HA -0.087 4.383 4.470 0.000 0.000 0.240 137 S C 1.869 176.469 174.600 -0.001 0.000 0.981 137 S CA 0.793 58.992 58.200 -0.003 0.000 0.948 137 S CB -0.627 62.571 63.200 -0.003 0.000 0.759 137 S HN 0.017 nan 8.310 nan 0.000 0.531 138 R N 0.396 120.896 120.500 -0.001 0.000 2.397 138 R HA 0.413 4.753 4.340 0.000 0.000 0.241 138 R C 0.279 176.581 176.300 0.003 0.000 0.914 138 R CA -0.381 55.720 56.100 0.002 0.000 1.071 138 R CB 0.070 30.370 30.300 -0.000 0.000 1.116 138 R HN 0.155 nan 8.270 nan 0.000 0.524 139 R N 1.111 121.612 120.500 0.001 0.000 2.538 139 R HA -0.044 4.296 4.340 0.000 0.000 0.282 139 R C 0.122 176.424 176.300 0.004 0.000 1.009 139 R CA 1.037 57.138 56.100 0.002 0.000 1.063 139 R CB 0.328 30.628 30.300 0.000 0.000 0.945 139 R HN 0.308 nan 8.270 nan 0.000 0.414 140 E N 1.645 121.848 120.200 0.006 0.000 2.474 140 E HA 0.132 4.482 4.350 0.000 0.000 0.215 140 E C -0.425 176.179 176.600 0.006 0.000 0.867 140 E CA 0.011 56.415 56.400 0.006 0.000 1.135 140 E CB 0.930 30.636 29.700 0.009 0.000 1.147 140 E HN 0.192 nan 8.360 nan 0.000 0.534 141 V N 2.186 122.104 119.914 0.006 0.000 2.656 141 V HA 0.169 4.289 4.120 0.000 0.000 0.307 141 V C -0.663 175.433 176.094 0.005 0.000 1.051 141 V CA -1.173 61.131 62.300 0.006 0.000 0.893 141 V CB 1.825 33.654 31.823 0.009 0.000 0.999 141 V HN 0.130 nan 8.190 nan 0.000 0.426 142 N N 3.313 122.015 118.700 0.003 0.000 2.452 142 N HA 0.354 5.094 4.740 0.000 0.000 0.266 142 N C -1.008 174.504 175.510 0.002 0.000 1.175 142 N CA 0.138 53.188 53.050 0.001 0.000 0.945 142 N CB 1.316 39.802 38.487 -0.002 0.000 1.063 142 N HN 0.532 nan 8.380 nan 0.000 0.472 143 V N 4.783 124.698 119.914 0.002 0.000 2.686 143 V HA 0.570 4.690 4.120 0.000 0.000 0.306 143 V C -2.508 173.587 176.094 0.002 0.000 1.065 143 V CA -1.935 60.368 62.300 0.006 0.000 0.894 143 V CB 1.775 33.605 31.823 0.012 0.000 1.004 143 V HN 0.730 nan 8.190 nan 0.000 0.424 144 P HA 0.326 nan 4.420 nan 0.000 0.271 144 P C -1.213 176.086 177.300 -0.001 0.000 1.226 144 P CA 0.040 63.135 63.100 -0.008 0.000 0.765 144 P CB 0.839 32.534 31.700 -0.007 0.000 0.835 145 V N 4.200 124.104 119.914 -0.016 0.000 2.357 145 V HA 0.100 4.220 4.120 0.000 0.000 0.281 145 V C 0.850 176.909 176.094 -0.059 0.000 1.015 145 V CA -0.286 62.013 62.300 -0.003 0.000 0.827 145 V CB 1.315 33.142 31.823 0.007 0.000 1.018 145 V HN 0.399 nan 8.190 nan 0.000 0.432 146 E N 3.182 123.333 120.200 -0.081 0.000 2.152 146 E HA 0.083 4.433 4.350 0.000 0.000 0.192 146 E C -0.368 175.838 176.600 -0.658 0.000 0.983 146 E CA 1.365 57.550 56.400 -0.357 0.000 0.818 146 E CB 0.095 29.594 29.700 -0.335 0.000 0.758 146 E HN 0.625 nan 8.360 nan 0.000 0.467 147 F N -0.362 119.605 119.950 0.028 0.000 2.561 147 F HA 0.482 5.009 4.527 0.000 0.000 0.313 147 F C -0.460 175.346 175.800 0.010 0.000 1.126 147 F CA -0.837 57.176 58.000 0.022 0.000 0.918 147 F CB 1.628 40.657 39.000 0.048 0.000 1.199 147 F HN -0.286 nan 8.300 nan 0.000 0.444 148 I N 1.735 122.384 120.570 0.132 0.000 2.533 148 I HA 0.372 4.542 4.170 0.000 0.000 0.290 148 I C 0.778 176.853 176.117 -0.070 0.000 1.056 148 I CA -0.588 60.727 61.300 0.025 0.000 1.057 148 I CB 2.168 40.162 38.000 -0.009 0.000 1.240 148 I HN 0.830 nan 8.210 nan 0.000 0.423 149 G N 5.656 114.353 108.800 -0.172 0.000 2.404 149 G HA2 0.060 4.021 3.960 0.000 0.000 0.213 149 G HA3 0.060 4.021 3.960 0.000 0.000 0.213 149 G C 0.053 174.497 174.900 -0.760 0.000 1.189 149 G CA 0.857 45.683 45.100 -0.457 0.000 0.796 149 G HN 0.381 nan 8.290 nan 0.000 0.532 150 F N -0.344 119.552 119.950 -0.088 0.000 2.588 150 F HA 0.548 5.075 4.527 0.000 0.000 0.314 150 F C -0.341 175.418 175.800 -0.069 0.000 1.134 150 F CA -0.991 56.963 58.000 -0.076 0.000 0.961 150 F CB 2.320 41.261 39.000 -0.098 0.000 1.239 150 F HN -0.217 nan 8.300 nan 0.000 0.448 151 S N 4.245 120.029 115.700 0.141 0.000 2.438 151 S HA 0.766 5.237 4.470 0.000 0.000 0.293 151 S C -0.385 174.249 174.600 0.057 0.000 1.141 151 S CA -0.568 57.670 58.200 0.063 0.000 1.080 151 S CB 0.247 63.468 63.200 0.034 0.000 0.978 151 S HN 0.518 nan 8.310 nan 0.000 0.479 152 I N 1.331 121.914 120.570 0.021 0.000 2.957 152 I HA 0.750 4.920 4.170 0.000 0.000 0.310 152 I C -2.614 173.491 176.117 -0.019 0.000 1.063 152 I CA -2.978 58.316 61.300 -0.011 0.000 1.033 152 I CB 1.832 39.808 38.000 -0.040 0.000 1.230 152 I HN 0.322 nan 8.210 nan 0.000 0.447 153 P HA 0.039 nan 4.420 nan 0.000 0.273 153 P C -0.822 176.464 177.300 -0.023 0.000 1.250 153 P CA -0.040 63.047 63.100 -0.021 0.000 0.793 153 P CB 0.495 32.181 31.700 -0.023 0.000 1.011 154 D N 0.942 121.333 120.400 -0.015 0.000 2.545 154 D HA 0.040 4.680 4.640 0.000 0.000 0.227 154 D C -0.284 176.014 176.300 -0.003 0.000 1.150 154 D CA 0.313 54.307 54.000 -0.010 0.000 1.046 154 D CB -0.322 40.478 40.800 0.000 0.000 1.098 154 D HN 0.115 nan 8.370 nan 0.000 0.502 155 E N 1.134 121.324 120.200 -0.016 0.000 2.235 155 E HA 0.188 4.538 4.350 0.000 0.000 0.265 155 E C -0.601 176.002 176.600 0.004 0.000 0.940 155 E CA -0.997 55.403 56.400 -0.001 0.000 0.819 155 E CB 1.469 31.154 29.700 -0.025 0.000 1.206 155 E HN 0.261 nan 8.360 nan 0.000 0.409 156 F N 2.985 122.877 119.950 -0.096 0.000 2.377 156 F HA 0.131 4.658 4.527 0.000 0.000 0.360 156 F C 0.043 175.769 175.800 -0.124 0.000 1.147 156 F CA -0.691 57.237 58.000 -0.120 0.000 1.170 156 F CB 0.159 39.048 39.000 -0.185 0.000 1.339 156 F HN 0.123 nan 8.300 nan 0.000 0.552 157 V N 5.315 125.027 119.914 -0.337 0.000 2.785 157 V HA 0.827 4.947 4.120 0.000 0.000 0.300 157 V C -0.295 175.645 176.094 -0.256 0.000 1.062 157 V CA -0.196 61.969 62.300 -0.224 0.000 1.029 157 V CB 1.026 32.737 31.823 -0.187 0.000 1.024 157 V HN 0.661 nan 8.190 nan 0.000 0.477 158 V N -0.504 119.334 119.914 -0.127 0.000 3.181 158 V HA 1.097 5.218 4.120 0.000 0.000 0.307 158 V C 0.280 176.321 176.094 -0.088 0.000 1.310 158 V CA -0.227 62.033 62.300 -0.066 0.000 1.067 158 V CB 0.844 32.672 31.823 0.008 0.000 1.081 158 V HN 2.700 nan 8.190 nan 0.000 0.453 159 G N -0.661 108.104 108.800 -0.057 0.000 2.795 159 G HA2 0.117 4.077 3.960 0.000 0.000 0.664 159 G HA3 0.117 4.077 3.960 0.000 0.000 0.664 159 G C -0.427 174.473 174.900 0.000 0.000 1.381 159 G CA 0.581 45.607 45.100 -0.123 0.000 0.853 159 G HN 2.618 nan 8.290 nan 0.000 0.545 160 Y N -0.254 119.946 120.300 -0.168 0.000 3.037 160 Y HA -0.061 4.489 4.550 0.000 0.000 0.204 160 Y C 2.088 177.891 175.900 -0.161 0.000 1.275 160 Y CA 3.131 61.150 58.100 -0.136 0.000 1.066 160 Y CB -1.025 37.376 38.460 -0.099 0.000 1.305 160 Y HN 2.796 nan 8.280 nan 0.000 0.499 161 G N -0.175 108.500 108.800 -0.208 0.000 2.336 161 G HA2 -0.339 3.622 3.960 0.000 0.000 0.233 161 G HA3 -0.339 3.622 3.960 0.000 0.000 0.233 161 G C 0.413 175.344 174.900 0.052 0.000 1.053 161 G CA -0.038 44.963 45.100 -0.166 0.000 0.625 161 G HN 0.625 nan 8.290 nan 0.000 0.511 162 I N 2.952 123.540 120.570 0.031 0.000 2.720 162 I HA 0.464 4.634 4.170 0.000 0.000 0.287 162 I C 0.462 176.625 176.117 0.077 0.000 1.090 162 I CA 0.133 61.453 61.300 0.034 0.000 1.384 162 I CB 0.775 38.758 38.000 -0.028 0.000 1.420 162 I HN 0.494 nan 8.210 nan 0.000 0.575 163 D N 3.715 124.179 120.400 0.108 0.000 2.614 163 D HA 0.246 4.887 4.640 0.000 0.000 0.264 163 D C -1.499 175.022 176.300 0.368 0.000 1.092 163 D CA -0.504 53.620 54.000 0.208 0.000 1.071 163 D CB 2.079 42.975 40.800 0.159 0.000 1.443 163 D HN 0.616 nan 8.370 nan 0.000 0.528 164 Y N -0.066 120.404 120.300 0.284 0.000 2.400 164 Y HA 0.409 4.959 4.550 0.000 0.000 0.335 164 Y C -0.402 175.595 175.900 0.162 0.000 1.066 164 Y CA -0.260 58.047 58.100 0.344 0.000 1.285 164 Y CB 0.558 39.258 38.460 0.399 0.000 1.103 164 Y HN 0.873 nan 8.280 nan 0.000 0.490 165 A N 4.678 127.535 122.820 0.061 0.000 2.648 165 A HA -0.238 4.082 4.320 0.000 0.000 0.297 165 A C 0.509 178.023 177.584 -0.117 0.000 1.467 165 A CA 1.094 53.038 52.037 -0.154 0.000 0.731 165 A CB -1.726 16.974 19.000 -0.500 0.000 1.085 165 A HN 0.947 nan 8.150 nan 0.000 0.437 166 Q N -2.337 117.456 119.800 -0.011 0.000 2.434 166 Q HA -0.236 4.104 4.340 0.000 0.000 0.299 166 Q C 0.077 176.046 176.000 -0.051 0.000 1.286 166 Q CA 2.322 58.117 55.803 -0.013 0.000 0.872 166 Q CB -1.318 27.404 28.738 -0.028 0.000 1.193 166 Q HN 1.255 nan 8.270 nan 0.000 0.466 167 R N -1.258 119.209 120.500 -0.054 0.000 2.668 167 R HA 0.405 4.745 4.340 0.000 0.000 0.272 167 R C -0.507 175.737 176.300 -0.093 0.000 1.019 167 R CA -0.334 55.649 56.100 -0.195 0.000 0.894 167 R CB 1.032 31.068 30.300 -0.440 0.000 1.228 167 R HN 0.023 nan 8.270 nan 0.000 0.460 168 Y N -0.019 120.224 120.300 -0.095 0.000 4.928 168 Y HA -0.280 4.271 4.550 0.000 0.000 0.272 168 Y C 1.190 176.892 175.900 -0.330 0.000 0.889 168 Y CA 0.949 58.885 58.100 -0.273 0.000 1.783 168 Y CB -1.541 36.877 38.460 -0.069 0.000 1.218 168 Y HN 0.721 nan 8.280 nan 0.000 0.500 169 R N 0.286 120.761 120.500 -0.042 0.000 2.127 169 R HA -0.197 4.143 4.340 0.000 0.000 0.238 169 R C 1.604 177.920 176.300 0.026 0.000 1.134 169 R CA 1.960 58.092 56.100 0.053 0.000 0.975 169 R CB -0.519 29.905 30.300 0.208 0.000 0.865 169 R HN 0.850 nan 8.270 nan 0.000 0.447 170 H N -1.187 117.953 119.070 0.116 0.000 2.555 170 H HA 0.087 4.643 4.556 0.000 0.000 0.269 170 H C 0.021 175.367 175.328 0.030 0.000 0.988 170 H CA -0.267 55.831 56.048 0.085 0.000 1.178 170 H CB -0.140 29.669 29.762 0.077 0.000 1.373 170 H HN -0.091 nan 8.280 nan 0.000 0.588 171 L N 3.780 124.897 121.223 -0.176 0.000 2.499 171 L HA 0.055 4.395 4.340 0.000 0.000 0.273 171 L C -1.194 175.594 176.870 -0.137 0.000 1.195 171 L CA -1.984 52.724 54.840 -0.220 0.000 0.882 171 L CB 0.682 42.414 42.059 -0.544 0.000 1.133 171 L HN 0.244 nan 8.230 nan 0.000 0.483 172 P HA -0.025 nan 4.420 nan 0.000 0.249 172 P C -0.951 176.499 177.300 0.250 0.000 1.241 172 P CA 0.517 63.715 63.100 0.163 0.000 0.781 172 P CB -0.027 31.792 31.700 0.197 0.000 1.088 173 Y N -2.208 118.185 120.300 0.155 0.000 2.615 173 Y HA 0.584 5.134 4.550 0.000 0.000 0.341 173 Y C -0.604 175.308 175.900 0.020 0.000 1.089 173 Y CA -2.368 55.766 58.100 0.055 0.000 1.049 173 Y CB 0.424 38.889 38.460 0.009 0.000 1.296 173 Y HN -0.378 nan 8.280 nan 0.000 0.470 174 I N 2.776 123.423 120.570 0.128 0.000 2.352 174 I HA 0.512 4.682 4.170 0.000 0.000 0.290 174 I C 0.594 176.813 176.117 0.171 0.000 1.036 174 I CA -0.067 61.247 61.300 0.024 0.000 1.336 174 I CB 0.459 38.402 38.000 -0.095 0.000 1.407 174 I HN 0.934 nan 8.210 nan 0.000 0.497 175 G N 6.357 115.215 108.800 0.097 0.000 2.644 175 G HA2 0.712 4.672 3.960 0.000 0.000 0.307 175 G HA3 0.712 4.672 3.960 0.000 0.000 0.307 175 G C -0.938 173.964 174.900 0.003 0.000 1.250 175 G CA -0.703 44.488 45.100 0.152 0.000 0.996 175 G HN 0.609 nan 8.290 nan 0.000 0.489 176 K N -0.326 120.073 120.400 -0.001 0.000 2.345 176 K HA 0.646 4.966 4.320 0.000 0.000 0.255 176 K C -0.923 175.670 176.600 -0.012 0.000 0.934 176 K CA -0.764 55.514 56.287 -0.015 0.000 0.801 176 K CB 2.404 34.893 32.500 -0.018 0.000 1.137 176 K HN 0.201 nan 8.250 nan 0.000 0.424 177 V N 4.532 124.441 119.914 -0.007 0.000 2.637 177 V HA -0.012 4.108 4.120 0.000 0.000 0.296 177 V C 1.206 177.282 176.094 -0.030 0.000 1.046 177 V CA -0.359 61.909 62.300 -0.053 0.000 1.066 177 V CB 0.626 32.301 31.823 -0.246 0.000 0.968 177 V HN 0.829 nan 8.190 nan 0.000 0.483 178 I N 3.651 124.233 120.570 0.020 0.000 2.685 178 I HA 0.272 4.442 4.170 0.000 0.000 0.251 178 I C 0.669 176.794 176.117 0.012 0.000 1.102 178 I CA 0.801 62.111 61.300 0.016 0.000 1.442 178 I CB -0.431 37.589 38.000 0.033 0.000 1.194 178 I HN 0.731 nan 8.210 nan 0.000 0.448 179 L N -0.121 121.148 121.223 0.076 0.000 0.585 179 L HA -0.252 4.088 4.340 0.000 0.000 0.356 179 L C 0.222 177.125 176.870 0.054 0.000 1.005 179 L CA 0.272 55.161 54.840 0.080 0.000 1.223 179 L CB -0.413 41.630 42.059 -0.025 0.000 0.025 179 L HN 0.421 nan 8.230 nan 0.000 0.092 180 L N -0.999 120.262 121.223 0.063 0.000 3.839 180 L HA 0.105 4.445 4.340 0.000 0.000 0.416 180 L C 0.369 177.256 176.870 0.029 0.000 1.195 180 L CA 3.205 58.068 54.840 0.037 0.000 0.946 180 L CB -3.375 38.697 42.059 0.021 0.000 1.891 180 L HN 2.020 nan 8.230 nan 0.000 0.963 181 D N 0.000 120.421 120.400 0.035 0.000 6.856 181 D HA 0.000 4.640 4.640 0.000 0.000 0.175 181 D CA 0.000 54.013 54.000 0.022 0.000 0.868 181 D CB 0.000 40.813 40.800 0.023 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683