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 3ab7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRILLATDGS PQARGAEALA EWLAYKLSAP LTVLFVVDTR XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XTELERALAL RGEAVLERVR QSALAAGVAV EAVLEEGVPH DATA SEQUENCE EAILRRARAA DLLVLGRSGX XXXXXXGGLG STADRVLRAS PVPVLLAPGE DATA SEQUENCE PVELEGALLG YDASESAVRA LHALAPLARA LGLGVRVVSV HEDPARAEAW DATA SEQUENCE ALEAEAYLRD HGVEASALVL GGDAADHLLR LQGPGDLLAL GAPVRXXXXX DATA SEQUENCE STAERVIRNA QGPVLTAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 R N 4.812 125.313 120.500 0.003 0.000 2.294 2 R HA 0.737 5.078 4.340 0.002 0.000 0.319 2 R C -1.818 174.488 176.300 0.011 0.000 0.984 2 R CA -0.080 56.024 56.100 0.006 0.000 0.861 2 R CB 0.706 31.011 30.300 0.008 0.000 1.104 2 R HN 0.723 nan 8.270 nan 0.000 0.451 3 I N 5.522 126.100 120.570 0.013 0.000 2.336 3 I HA 0.279 4.450 4.170 0.002 0.000 0.292 3 I C -0.783 175.348 176.117 0.024 0.000 0.991 3 I CA -1.217 60.095 61.300 0.020 0.000 1.227 3 I CB 1.602 39.617 38.000 0.024 0.000 1.366 3 I HN 0.480 nan 8.210 nan 0.000 0.466 4 L N 8.382 129.619 121.223 0.025 0.000 2.280 4 L HA 0.512 4.853 4.340 0.002 0.000 0.287 4 L C -1.046 175.841 176.870 0.028 0.000 1.023 4 L CA -0.452 54.403 54.840 0.025 0.000 0.819 4 L CB 1.359 43.430 42.059 0.020 0.000 1.212 4 L HN 0.492 nan 8.230 nan 0.000 0.420 5 L N 5.772 127.015 121.223 0.033 0.000 2.296 5 L HA 0.866 5.207 4.340 0.002 0.000 0.286 5 L C -0.486 176.400 176.870 0.027 0.000 1.023 5 L CA -0.172 54.690 54.840 0.036 0.000 0.812 5 L CB 1.315 43.402 42.059 0.048 0.000 1.223 5 L HN 0.760 nan 8.230 nan 0.000 0.421 6 A N 3.541 126.368 122.820 0.012 0.000 2.273 6 A HA 0.672 4.993 4.320 0.002 0.000 0.315 6 A C -0.266 177.302 177.584 -0.028 0.000 1.256 6 A CA -0.346 51.682 52.037 -0.015 0.000 0.851 6 A CB 0.728 19.712 19.000 -0.027 0.000 1.172 6 A HN 0.735 nan 8.150 nan 0.000 0.508 7 T N 0.880 115.413 114.554 -0.036 0.000 2.861 7 T HA 0.448 4.799 4.350 0.002 0.000 0.287 7 T C 0.047 174.659 174.700 -0.146 0.000 1.003 7 T CA -0.177 61.906 62.100 -0.028 0.000 0.977 7 T CB 1.088 69.992 68.868 0.059 0.000 0.996 7 T HN 0.658 nan 8.240 nan 0.000 0.448 8 D N 2.427 122.735 120.400 -0.154 0.000 2.349 8 D HA 0.239 4.880 4.640 0.002 0.000 0.214 8 D C 1.482 177.833 176.300 0.086 0.000 1.063 8 D CA 0.798 54.629 54.000 -0.282 0.000 0.847 8 D CB -0.152 40.528 40.800 -0.201 0.000 0.933 8 D HN 0.978 nan 8.370 nan 0.000 0.513 9 G N 0.940 109.837 108.800 0.161 0.000 2.454 9 G HA2 -0.349 3.612 3.960 0.002 0.000 0.225 9 G HA3 -0.349 3.612 3.960 0.002 0.000 0.225 9 G C 0.611 175.574 174.900 0.105 0.000 1.138 9 G CA 0.588 45.806 45.100 0.197 0.000 0.667 9 G HN 0.962 nan 8.290 nan 0.000 0.512 10 S N 1.878 117.626 115.700 0.079 0.000 2.555 10 S HA 0.287 4.758 4.470 0.002 0.000 0.264 10 S C -0.682 173.940 174.600 0.037 0.000 1.378 10 S CA 0.507 58.737 58.200 0.049 0.000 0.996 10 S CB 0.729 63.948 63.200 0.032 0.000 0.869 10 S HN 0.251 nan 8.310 nan 0.000 0.546 11 P HA 0.080 nan 4.420 nan 0.000 0.220 11 P C 1.497 178.806 177.300 0.014 0.000 1.148 11 P CA 1.834 64.945 63.100 0.019 0.000 0.803 11 P CB -0.354 31.355 31.700 0.014 0.000 0.782 12 Q N -0.629 119.178 119.800 0.012 0.000 2.408 12 Q HA 0.431 4.772 4.340 0.002 0.000 0.214 12 Q C 1.393 177.398 176.000 0.007 0.000 0.957 12 Q CA 1.110 56.917 55.803 0.007 0.000 0.965 12 Q CB -1.264 27.476 28.738 0.003 0.000 0.991 12 Q HN 0.332 nan 8.270 nan 0.000 0.505 13 A N -2.126 120.702 122.820 0.014 0.000 2.701 13 A HA 0.478 4.799 4.320 0.002 0.000 0.241 13 A C 2.016 179.615 177.584 0.025 0.000 1.231 13 A CA 0.916 52.963 52.037 0.016 0.000 1.003 13 A CB -0.008 19.003 19.000 0.017 0.000 1.281 13 A HN 0.670 nan 8.150 nan 0.000 0.600 14 R N 0.123 120.636 120.500 0.023 0.000 2.152 14 R HA 0.067 4.407 4.340 0.002 0.000 0.232 14 R C 2.133 178.445 176.300 0.020 0.000 1.117 14 R CA 2.057 58.171 56.100 0.024 0.000 0.981 14 R CB -1.601 28.709 30.300 0.017 0.000 0.870 14 R HN 0.790 nan 8.270 nan 0.000 0.451 15 G N -0.182 108.626 108.800 0.013 0.000 2.403 15 G HA2 0.095 4.056 3.960 0.002 0.000 0.216 15 G HA3 0.095 4.056 3.960 0.002 0.000 0.216 15 G C 1.943 176.858 174.900 0.024 0.000 1.154 15 G CA 0.987 46.092 45.100 0.008 0.000 0.784 15 G HN 0.760 nan 8.290 nan 0.000 0.538 16 A N 0.977 123.814 122.820 0.028 0.000 1.897 16 A HA 0.062 4.383 4.320 0.002 0.000 0.215 16 A C 2.114 179.731 177.584 0.056 0.000 1.181 16 A CA 1.753 53.814 52.037 0.040 0.000 0.620 16 A CB -0.353 18.665 19.000 0.029 0.000 0.821 16 A HN 0.412 nan 8.150 nan 0.000 0.443 17 E N -0.122 120.110 120.200 0.052 0.000 2.085 17 E HA -0.167 4.184 4.350 0.002 0.000 0.194 17 E C 2.285 178.932 176.600 0.079 0.000 0.994 17 E CA 1.133 57.570 56.400 0.063 0.000 0.801 17 E CB -0.278 29.456 29.700 0.057 0.000 0.743 17 E HN 0.623 nan 8.360 nan 0.000 0.453 18 A N 0.993 123.856 122.820 0.071 0.000 1.872 18 A HA -0.123 4.198 4.320 0.002 0.000 0.214 18 A C 2.150 179.829 177.584 0.158 0.000 1.187 18 A CA 0.821 52.912 52.037 0.091 0.000 0.614 18 A CB -0.516 18.507 19.000 0.038 0.000 0.826 18 A HN 0.204 nan 8.150 nan 0.000 0.442 19 L N -0.075 121.226 121.223 0.129 0.000 2.017 19 L HA -0.092 4.249 4.340 0.002 0.000 0.208 19 L C 2.696 179.713 176.870 0.245 0.000 1.073 19 L CA 2.197 57.155 54.840 0.198 0.000 0.745 19 L CB -0.766 41.365 42.059 0.121 0.000 0.894 19 L HN 0.360 nan 8.230 nan 0.000 0.432 20 A N -0.794 122.121 122.820 0.157 0.000 1.858 20 A HA -0.288 4.033 4.320 0.002 0.000 0.216 20 A C 2.342 180.009 177.584 0.137 0.000 1.190 20 A CA 1.883 53.996 52.037 0.127 0.000 0.617 20 A CB -0.891 18.161 19.000 0.088 0.000 0.827 20 A HN 0.616 nan 8.150 nan 0.000 0.443 21 E N -1.808 118.480 120.200 0.147 0.000 2.118 21 E HA -0.259 4.092 4.350 0.002 0.000 0.195 21 E C 1.833 178.549 176.600 0.194 0.000 0.992 21 E CA 1.487 57.973 56.400 0.143 0.000 0.804 21 E CB -0.269 29.508 29.700 0.128 0.000 0.741 21 E HN 0.775 nan 8.360 nan 0.000 0.458 22 W N 1.020 122.366 121.300 0.077 0.000 2.418 22 W HA -0.050 4.610 4.660 0.002 0.000 0.292 22 W C 1.908 178.503 176.519 0.127 0.000 1.213 22 W CA 1.039 58.449 57.345 0.107 0.000 1.283 22 W CB -0.253 29.249 29.460 0.069 0.000 1.119 22 W HN 0.038 nan 8.180 nan 0.000 0.542 23 L N 0.157 121.442 121.223 0.102 0.000 2.093 23 L HA -0.146 4.195 4.340 0.002 0.000 0.208 23 L C 2.652 179.450 176.870 -0.120 0.000 1.085 23 L CA 1.264 56.066 54.840 -0.063 0.000 0.755 23 L CB -1.133 40.973 42.059 0.078 0.000 0.904 23 L HN 0.051 nan 8.230 nan 0.000 0.435 24 A N -0.488 122.314 122.820 -0.031 0.000 1.855 24 A HA -0.300 4.021 4.320 0.002 0.000 0.215 24 A C 2.182 179.721 177.584 -0.075 0.000 1.191 24 A CA 1.639 53.658 52.037 -0.031 0.000 0.613 24 A CB -1.020 17.996 19.000 0.026 0.000 0.829 24 A HN 0.461 nan 8.150 nan 0.000 0.442 25 Y N 0.726 120.934 120.300 -0.153 0.000 2.151 25 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 25 Y C 2.134 177.886 175.900 -0.247 0.000 1.166 25 Y CA 2.342 60.339 58.100 -0.171 0.000 1.163 25 Y CB -0.045 38.317 38.460 -0.163 0.000 0.974 25 Y HN 0.116 nan 8.280 nan 0.000 0.511 26 K N -0.352 119.739 120.400 -0.515 0.000 2.155 26 K HA -0.018 4.303 4.320 0.002 0.000 0.203 26 K C 1.350 177.704 176.600 -0.411 0.000 1.052 26 K CA 0.910 56.838 56.287 -0.598 0.000 0.948 26 K CB -0.175 31.848 32.500 -0.796 0.000 0.728 26 K HN 0.334 nan 8.250 nan 0.000 0.448 27 L N 0.489 121.532 121.223 -0.300 0.000 2.728 27 L HA 0.180 4.521 4.340 0.002 0.000 0.238 27 L C 0.137 176.906 176.870 -0.168 0.000 1.143 27 L CA 0.169 54.892 54.840 -0.196 0.000 0.937 27 L CB -0.238 41.743 42.059 -0.130 0.000 1.225 27 L HN -0.102 nan 8.230 nan 0.000 0.507 28 S N 0.516 116.090 115.700 -0.211 0.000 3.550 28 S HA -0.148 4.323 4.470 0.002 0.000 0.372 28 S C 0.484 175.028 174.600 -0.094 0.000 0.966 28 S CA 0.609 58.715 58.200 -0.157 0.000 1.229 28 S CB -1.200 61.910 63.200 -0.150 0.000 0.917 28 S HN 0.560 nan 8.310 nan 0.000 0.496 29 A N 1.750 124.524 122.820 -0.077 0.000 2.350 29 A HA 0.830 5.151 4.320 0.002 0.000 0.324 29 A C -2.308 175.263 177.584 -0.022 0.000 1.118 29 A CA -1.950 50.060 52.037 -0.044 0.000 0.783 29 A CB 1.086 20.062 19.000 -0.040 0.000 1.236 29 A HN 0.228 nan 8.150 nan 0.000 0.457 30 P HA 0.299 nan 4.420 nan 0.000 0.271 30 P C -0.945 176.361 177.300 0.009 0.000 1.218 30 P CA -0.075 63.026 63.100 0.001 0.000 0.780 30 P CB 0.947 32.648 31.700 0.002 0.000 0.901 31 L N 2.707 123.941 121.223 0.018 0.000 2.346 31 L HA 0.553 4.894 4.340 0.002 0.000 0.276 31 L C -0.560 176.327 176.870 0.028 0.000 1.006 31 L CA 0.044 54.900 54.840 0.027 0.000 0.817 31 L CB 1.835 43.916 42.059 0.037 0.000 1.272 31 L HN 0.256 nan 8.230 nan 0.000 0.421 32 T N 4.560 119.132 114.554 0.030 0.000 2.833 32 T HA 0.514 4.865 4.350 0.002 0.000 0.297 32 T C -0.695 174.027 174.700 0.038 0.000 1.015 32 T CA -0.321 61.797 62.100 0.031 0.000 0.963 32 T CB 1.005 69.888 68.868 0.025 0.000 0.955 32 T HN 0.372 nan 8.240 nan 0.000 0.449 33 V N 5.011 124.953 119.914 0.047 0.000 2.465 33 V HA 0.548 4.668 4.120 0.002 0.000 0.279 33 V C -0.157 175.978 176.094 0.069 0.000 1.045 33 V CA -0.790 61.545 62.300 0.059 0.000 0.938 33 V CB 1.285 33.150 31.823 0.070 0.000 0.986 33 V HN 0.676 nan 8.190 nan 0.000 0.467 34 L N 5.557 126.820 121.223 0.066 0.000 2.362 34 L HA 0.711 5.052 4.340 0.002 0.000 0.275 34 L C -1.222 175.703 176.870 0.091 0.000 0.998 34 L CA -0.196 54.687 54.840 0.072 0.000 0.820 34 L CB 1.638 43.716 42.059 0.032 0.000 1.270 34 L HN 0.551 nan 8.230 nan 0.000 0.415 35 F N 4.910 124.866 119.950 0.009 0.000 2.520 35 F HA 0.766 5.294 4.527 0.001 0.000 0.322 35 F C -1.125 174.678 175.800 0.005 0.000 1.103 35 F CA -0.616 57.389 58.000 0.009 0.000 0.926 35 F CB 1.958 40.963 39.000 0.008 0.000 1.154 35 F HN 0.205 nan 8.300 nan 0.000 0.453 36 V N 6.483 126.241 119.914 -0.260 0.000 2.380 36 V HA 0.238 4.359 4.120 0.002 0.000 0.286 36 V C -0.622 175.490 176.094 0.031 0.000 1.015 36 V CA -0.942 61.337 62.300 -0.035 0.000 0.834 36 V CB 1.289 33.050 31.823 -0.103 0.000 1.009 36 V HN 0.564 nan 8.190 nan 0.000 0.428 37 V N 3.964 124.018 119.914 0.233 0.000 2.425 37 V HA 0.053 4.174 4.120 0.002 0.000 0.276 37 V C 0.821 176.969 176.094 0.089 0.000 1.017 37 V CA 0.115 62.548 62.300 0.222 0.000 1.062 37 V CB 0.700 32.627 31.823 0.173 0.000 0.997 37 V HN 0.867 nan 8.190 nan 0.000 0.476 38 D N 4.820 125.257 120.400 0.060 0.000 2.545 38 D HA 0.009 4.649 4.640 0.002 0.000 0.227 38 D C 1.676 177.994 176.300 0.031 0.000 1.150 38 D CA 0.495 54.510 54.000 0.024 0.000 1.046 38 D CB 0.752 41.559 40.800 0.012 0.000 1.098 38 D HN 0.781 nan 8.370 nan 0.000 0.502 39 T N 1.153 115.723 114.554 0.027 0.000 2.597 39 T HA -0.256 4.095 4.350 0.002 0.000 0.267 39 T C 1.386 176.097 174.700 0.018 0.000 1.053 39 T CA 0.649 62.763 62.100 0.023 0.000 1.165 39 T CB -0.322 68.555 68.868 0.016 0.000 0.863 39 T HN 0.400 nan 8.240 nan 0.000 0.427 63 E N 1.057 121.260 120.200 0.005 0.000 3.018 63 E HA 0.498 4.849 4.350 0.002 0.000 0.293 63 E C 2.540 179.143 176.600 0.006 0.000 0.886 63 E CA 0.805 57.208 56.400 0.005 0.000 1.132 63 E CB -1.175 28.528 29.700 0.005 0.000 2.610 63 E HN 0.294 nan 8.360 nan 0.000 0.572 64 L N 2.851 124.079 121.223 0.009 0.000 2.103 64 L HA -0.253 4.088 4.340 0.002 0.000 0.215 64 L C 2.175 179.053 176.870 0.013 0.000 1.080 64 L CA 2.691 57.538 54.840 0.013 0.000 0.764 64 L CB -1.633 40.436 42.059 0.017 0.000 0.890 64 L HN 0.152 nan 8.230 nan 0.000 0.435 65 E N 0.121 120.328 120.200 0.012 0.000 2.041 65 E HA -0.376 3.975 4.350 0.002 0.000 0.227 65 E C 2.393 178.995 176.600 0.004 0.000 1.039 65 E CA 2.385 58.791 56.400 0.011 0.000 0.904 65 E CB -0.831 28.874 29.700 0.008 0.000 0.808 65 E HN 0.766 nan 8.360 nan 0.000 0.510 66 R N 0.975 121.474 120.500 -0.002 0.000 2.174 66 R HA -0.155 4.186 4.340 0.002 0.000 0.253 66 R C 2.401 178.692 176.300 -0.015 0.000 1.165 66 R CA 2.531 58.626 56.100 -0.010 0.000 0.984 66 R CB -1.586 28.709 30.300 -0.008 0.000 0.873 66 R HN 0.378 nan 8.270 nan 0.000 0.456 67 A N 0.878 123.692 122.820 -0.009 0.000 1.832 67 A HA 0.060 4.381 4.320 0.002 0.000 0.214 67 A C 2.542 180.115 177.584 -0.018 0.000 1.200 67 A CA 1.442 53.472 52.037 -0.011 0.000 0.610 67 A CB -0.426 18.574 19.000 -0.000 0.000 0.842 67 A HN 0.472 nan 8.150 nan 0.000 0.444 68 L N -0.562 120.661 121.223 0.001 0.000 1.990 68 L HA -0.262 4.079 4.340 0.002 0.000 0.213 68 L C 3.119 179.963 176.870 -0.043 0.000 1.072 68 L CA 1.439 56.288 54.840 0.014 0.000 0.755 68 L CB -0.815 41.279 42.059 0.059 0.000 0.889 68 L HN 0.454 nan 8.230 nan 0.000 0.432 69 A N 0.114 122.913 122.820 -0.035 0.000 1.948 69 A HA -0.189 4.132 4.320 0.002 0.000 0.220 69 A C 2.584 180.091 177.584 -0.128 0.000 1.177 69 A CA 2.482 54.476 52.037 -0.071 0.000 0.636 69 A CB -1.304 17.677 19.000 -0.032 0.000 0.815 69 A HN 0.333 nan 8.150 nan 0.000 0.449 70 L N -0.230 120.936 121.223 -0.095 0.000 2.012 70 L HA -0.099 4.242 4.340 0.002 0.000 0.210 70 L C 2.718 179.500 176.870 -0.148 0.000 1.073 70 L CA 2.960 57.742 54.840 -0.097 0.000 0.748 70 L CB -1.659 40.364 42.059 -0.061 0.000 0.891 70 L HN 0.636 nan 8.230 nan 0.000 0.431 71 R N -0.320 120.082 120.500 -0.163 0.000 2.070 71 R HA -0.102 4.238 4.340 0.002 0.000 0.233 71 R C 2.594 178.628 176.300 -0.442 0.000 1.137 71 R CA 1.734 57.711 56.100 -0.205 0.000 0.945 71 R CB -0.931 29.297 30.300 -0.122 0.000 0.845 71 R HN 0.569 nan 8.270 nan 0.000 0.430 72 G N 0.639 108.974 108.800 -0.774 0.000 2.505 72 G HA2 -0.311 3.650 3.960 0.002 0.000 0.220 72 G HA3 -0.311 3.650 3.960 0.002 0.000 0.220 72 G C 1.075 175.544 174.900 -0.720 0.000 1.145 72 G CA 1.240 45.399 45.100 -1.568 0.000 0.761 72 G HN 0.499 nan 8.290 nan 0.000 0.571 73 E N 0.305 120.281 120.200 -0.373 0.000 2.274 73 E HA 0.160 4.511 4.350 0.002 0.000 0.194 73 E C 2.808 179.319 176.600 -0.148 0.000 0.996 73 E CA 0.430 56.714 56.400 -0.193 0.000 0.840 73 E CB -0.041 29.584 29.700 -0.125 0.000 0.772 73 E HN 0.457 nan 8.360 nan 0.000 0.491 74 A N 0.848 123.566 122.820 -0.169 0.000 1.874 74 A HA -0.088 4.233 4.320 0.002 0.000 0.214 74 A C 2.457 179.992 177.584 -0.082 0.000 1.189 74 A CA 0.774 52.750 52.037 -0.102 0.000 0.615 74 A CB -0.519 18.427 19.000 -0.090 0.000 0.830 74 A HN 0.090 nan 8.150 nan 0.000 0.443 75 V N 0.463 120.303 119.914 -0.122 0.000 2.261 75 V HA -0.277 3.844 4.120 0.002 0.000 0.246 75 V C 2.599 178.702 176.094 0.015 0.000 1.047 75 V CA 2.045 64.332 62.300 -0.021 0.000 1.015 75 V CB -0.955 30.903 31.823 0.057 0.000 0.642 75 V HN 0.552 nan 8.190 nan 0.000 0.446 76 L N 0.178 121.389 121.223 -0.020 0.000 1.989 76 L HA -0.207 4.134 4.340 0.002 0.000 0.211 76 L C 3.064 179.941 176.870 0.011 0.000 1.071 76 L CA 2.240 57.095 54.840 0.026 0.000 0.749 76 L CB -1.152 40.913 42.059 0.011 0.000 0.890 76 L HN 0.530 nan 8.230 nan 0.000 0.431 77 E N 0.533 120.723 120.200 -0.016 0.000 2.160 77 E HA -0.284 4.067 4.350 0.002 0.000 0.195 77 E C 2.187 178.788 176.600 0.001 0.000 0.991 77 E CA 1.574 57.968 56.400 -0.009 0.000 0.810 77 E CB -0.675 29.012 29.700 -0.022 0.000 0.742 77 E HN 0.489 nan 8.360 nan 0.000 0.466 78 R N -0.284 120.217 120.500 0.003 0.000 2.066 78 R HA -0.070 4.271 4.340 0.002 0.000 0.232 78 R C 2.461 178.775 176.300 0.024 0.000 1.131 78 R CA 1.563 57.670 56.100 0.012 0.000 0.955 78 R CB -0.417 29.892 30.300 0.014 0.000 0.851 78 R HN 0.340 nan 8.270 nan 0.000 0.432 79 V N 1.460 121.396 119.914 0.037 0.000 2.427 79 V HA -0.217 3.904 4.120 0.002 0.000 0.248 79 V C 2.586 178.704 176.094 0.039 0.000 1.051 79 V CA 2.071 64.399 62.300 0.046 0.000 1.048 79 V CB -0.759 31.101 31.823 0.062 0.000 0.666 79 V HN 0.416 nan 8.190 nan 0.000 0.456 80 R N 0.400 120.920 120.500 0.033 0.000 2.082 80 R HA -0.263 4.078 4.340 0.002 0.000 0.234 80 R C 2.519 178.833 176.300 0.024 0.000 1.136 80 R CA 2.598 58.715 56.100 0.029 0.000 0.935 80 R CB -0.579 29.734 30.300 0.022 0.000 0.842 80 R HN 0.561 nan 8.270 nan 0.000 0.430 81 Q N 0.186 119.997 119.800 0.019 0.000 2.135 81 Q HA -0.153 4.188 4.340 0.002 0.000 0.204 81 Q C 2.099 178.109 176.000 0.017 0.000 0.981 81 Q CA 2.230 58.042 55.803 0.015 0.000 0.856 81 Q CB -0.837 27.907 28.738 0.010 0.000 0.902 81 Q HN 0.672 nan 8.270 nan 0.000 0.425 82 S N 0.669 116.382 115.700 0.022 0.000 2.355 82 S HA 0.062 4.533 4.470 0.002 0.000 0.222 82 S C 2.501 177.118 174.600 0.027 0.000 1.031 82 S CA 1.129 59.343 58.200 0.023 0.000 0.993 82 S CB -0.529 62.688 63.200 0.029 0.000 0.859 82 S HN 0.933 nan 8.310 nan 0.000 0.453 83 A N 1.718 124.560 122.820 0.037 0.000 1.902 83 A HA -0.008 4.313 4.320 0.002 0.000 0.217 83 A C 2.180 179.789 177.584 0.041 0.000 1.181 83 A CA 1.211 53.276 52.037 0.046 0.000 0.623 83 A CB -0.821 18.208 19.000 0.048 0.000 0.818 83 A HN 0.426 nan 8.150 nan 0.000 0.443 84 L N -0.731 120.511 121.223 0.032 0.000 1.976 84 L HA -0.198 4.143 4.340 0.002 0.000 0.209 84 L C 3.113 179.998 176.870 0.024 0.000 1.071 84 L CA 1.244 56.101 54.840 0.028 0.000 0.746 84 L CB -0.687 41.385 42.059 0.021 0.000 0.890 84 L HN 0.408 nan 8.230 nan 0.000 0.432 85 A N -0.045 122.784 122.820 0.016 0.000 1.986 85 A HA -0.203 4.118 4.320 0.002 0.000 0.220 85 A C 2.317 179.900 177.584 -0.001 0.000 1.171 85 A CA 1.918 53.959 52.037 0.007 0.000 0.640 85 A CB -0.697 18.304 19.000 0.002 0.000 0.811 85 A HN 0.458 nan 8.150 nan 0.000 0.451 86 A N -1.524 121.297 122.820 0.001 0.000 2.251 86 A HA 0.433 4.754 4.320 0.002 0.000 0.209 86 A C 1.528 179.138 177.584 0.044 0.000 1.187 86 A CA 1.022 53.042 52.037 -0.028 0.000 0.823 86 A CB -0.994 17.991 19.000 -0.025 0.000 0.846 86 A HN 2.014 nan 8.150 nan 0.000 0.486 87 G N -0.783 108.055 108.800 0.064 0.000 2.462 87 G HA2 -0.008 3.953 3.960 0.002 0.000 0.283 87 G HA3 -0.008 3.953 3.960 0.002 0.000 0.283 87 G C -0.463 174.510 174.900 0.122 0.000 1.043 87 G CA 0.220 45.377 45.100 0.094 0.000 1.300 87 G HN 1.029 nan 8.290 nan 0.000 0.518 88 V N 0.931 120.894 119.914 0.081 0.000 2.711 88 V HA 0.747 4.868 4.120 0.002 0.000 0.304 88 V C 0.634 176.751 176.094 0.040 0.000 1.097 88 V CA -0.554 61.786 62.300 0.066 0.000 0.906 88 V CB 1.876 33.748 31.823 0.081 0.000 1.015 88 V HN 1.795 nan 8.190 nan 0.000 0.427 89 A N 4.218 127.052 122.820 0.024 0.000 2.537 89 A HA 0.510 4.831 4.320 0.002 0.000 0.260 89 A C -0.190 177.407 177.584 0.022 0.000 1.082 89 A CA 0.507 52.555 52.037 0.018 0.000 0.765 89 A CB 0.299 19.304 19.000 0.009 0.000 1.019 89 A HN 1.171 nan 8.150 nan 0.000 0.507 90 V N 2.586 122.514 119.914 0.023 0.000 3.001 90 V HA 0.836 4.957 4.120 0.002 0.000 0.314 90 V C -0.582 175.526 176.094 0.023 0.000 1.099 90 V CA -0.533 61.783 62.300 0.026 0.000 0.989 90 V CB 1.993 33.835 31.823 0.032 0.000 1.040 90 V HN 1.051 nan 8.190 nan 0.000 0.434 91 E N 3.677 123.893 120.200 0.026 0.000 2.321 91 E HA 0.759 5.110 4.350 0.002 0.000 0.278 91 E C -1.432 175.187 176.600 0.032 0.000 0.902 91 E CA -0.657 55.758 56.400 0.025 0.000 0.758 91 E CB 2.145 31.858 29.700 0.021 0.000 1.213 91 E HN 1.095 nan 8.360 nan 0.000 0.426 92 A N 2.987 125.826 122.820 0.032 0.000 2.350 92 A HA 0.714 5.035 4.320 0.002 0.000 0.324 92 A C -1.169 176.440 177.584 0.042 0.000 1.118 92 A CA -0.593 51.469 52.037 0.042 0.000 0.783 92 A CB 1.634 20.657 19.000 0.038 0.000 1.236 92 A HN 0.330 nan 8.150 nan 0.000 0.457 93 V N 2.356 122.305 119.914 0.058 0.000 2.638 93 V HA 0.465 4.586 4.120 0.002 0.000 0.306 93 V C -0.989 175.156 176.094 0.086 0.000 1.052 93 V CA -0.457 61.876 62.300 0.056 0.000 0.885 93 V CB 1.591 33.441 31.823 0.046 0.000 0.999 93 V HN 0.846 nan 8.190 nan 0.000 0.424 94 L N 4.347 125.614 121.223 0.073 0.000 2.280 94 L HA 0.644 4.985 4.340 0.002 0.000 0.287 94 L C -0.165 176.757 176.870 0.086 0.000 1.023 94 L CA 0.517 55.418 54.840 0.102 0.000 0.819 94 L CB 1.057 43.148 42.059 0.053 0.000 1.212 94 L HN 0.685 nan 8.230 nan 0.000 0.420 95 E N 3.608 123.874 120.200 0.109 0.000 2.244 95 E HA 0.358 4.709 4.350 0.002 0.000 0.266 95 E C -1.320 175.322 176.600 0.070 0.000 0.914 95 E CA -0.688 55.751 56.400 0.065 0.000 0.794 95 E CB 2.439 32.161 29.700 0.037 0.000 1.210 95 E HN 0.583 nan 8.360 nan 0.000 0.414 96 E N 0.584 120.808 120.200 0.039 0.000 2.199 96 E HA 0.583 4.933 4.350 0.002 0.000 0.269 96 E C -0.362 176.242 176.600 0.007 0.000 0.899 96 E CA -0.421 55.999 56.400 0.033 0.000 0.772 96 E CB 1.457 31.173 29.700 0.027 0.000 1.155 96 E HN 0.714 nan 8.360 nan 0.000 0.408 97 G N 1.140 109.938 108.800 -0.002 0.000 2.293 97 G HA2 -0.095 3.866 3.960 0.002 0.000 0.282 97 G HA3 -0.095 3.866 3.960 0.002 0.000 0.282 97 G C -1.253 173.616 174.900 -0.052 0.000 1.299 97 G CA -0.518 44.565 45.100 -0.029 0.000 1.018 97 G HN 0.457 nan 8.290 nan 0.000 0.478 98 V N 2.508 122.362 119.914 -0.100 0.000 2.461 98 V HA 0.300 4.421 4.120 0.002 0.000 0.275 98 V C -0.680 175.296 176.094 -0.196 0.000 1.047 98 V CA -0.267 61.941 62.300 -0.153 0.000 0.955 98 V CB 1.306 32.979 31.823 -0.249 0.000 0.988 98 V HN 0.592 nan 8.190 nan 0.000 0.471 99 P HA -0.267 nan 4.420 nan 0.000 0.218 99 P C 1.638 178.903 177.300 -0.058 0.000 1.165 99 P CA 2.177 65.233 63.100 -0.073 0.000 0.922 99 P CB -0.108 31.575 31.700 -0.027 0.000 0.794 100 H N -0.513 118.537 119.070 -0.034 0.000 2.389 100 H HA -0.025 4.532 4.556 0.001 0.000 0.299 100 H C 1.579 176.896 175.328 -0.019 0.000 1.081 100 H CA 1.371 57.403 56.048 -0.026 0.000 1.345 100 H CB -1.076 28.672 29.762 -0.023 0.000 1.393 100 H HN 0.239 nan 8.280 nan 0.000 0.520 101 E N 1.184 121.105 120.200 -0.464 0.000 2.118 101 E HA -0.099 4.251 4.350 0.002 0.000 0.195 101 E C 2.542 179.076 176.600 -0.109 0.000 0.992 101 E CA 1.052 57.308 56.400 -0.239 0.000 0.804 101 E CB -0.035 29.493 29.700 -0.286 0.000 0.741 101 E HN 0.600 nan 8.360 nan 0.000 0.458 102 A N 1.276 124.031 122.820 -0.108 0.000 1.854 102 A HA -0.138 4.183 4.320 0.002 0.000 0.214 102 A C 2.207 179.774 177.584 -0.028 0.000 1.192 102 A CA 0.965 52.969 52.037 -0.055 0.000 0.611 102 A CB -0.588 18.383 19.000 -0.050 0.000 0.832 102 A HN 0.108 nan 8.150 nan 0.000 0.442 103 I N -0.147 120.410 120.570 -0.022 0.000 2.163 103 I HA -0.289 3.882 4.170 0.002 0.000 0.243 103 I C 2.359 178.481 176.117 0.008 0.000 1.085 103 I CA 1.271 62.570 61.300 -0.002 0.000 1.347 103 I CB -0.360 37.644 38.000 0.006 0.000 1.044 103 I HN 0.280 nan 8.210 nan 0.000 0.408 104 L N 0.131 121.365 121.223 0.017 0.000 2.141 104 L HA -0.193 4.148 4.340 0.002 0.000 0.209 104 L C 2.752 179.628 176.870 0.010 0.000 1.094 104 L CA 1.139 55.992 54.840 0.022 0.000 0.763 104 L CB -0.493 41.591 42.059 0.041 0.000 0.908 104 L HN 0.258 nan 8.230 nan 0.000 0.437 105 R N -0.068 120.432 120.500 -0.000 0.000 2.062 105 R HA -0.081 4.260 4.340 0.002 0.000 0.229 105 R C 2.455 178.756 176.300 0.002 0.000 1.128 105 R CA 0.818 56.917 56.100 -0.002 0.000 0.960 105 R CB 0.017 30.311 30.300 -0.010 0.000 0.855 105 R HN 0.146 nan 8.270 nan 0.000 0.432 106 R N 0.357 120.858 120.500 0.002 0.000 2.148 106 R HA -0.028 4.313 4.340 0.002 0.000 0.227 106 R C 2.082 178.387 176.300 0.009 0.000 1.103 106 R CA 1.108 57.211 56.100 0.006 0.000 0.983 106 R CB -0.481 29.823 30.300 0.007 0.000 0.874 106 R HN 0.324 nan 8.270 nan 0.000 0.451 107 A N 1.322 124.148 122.820 0.009 0.000 2.024 107 A HA -0.160 4.161 4.320 0.002 0.000 0.220 107 A C 2.103 179.693 177.584 0.010 0.000 1.164 107 A CA 1.016 53.059 52.037 0.011 0.000 0.643 107 A CB -0.366 18.642 19.000 0.012 0.000 0.806 107 A HN 0.225 nan 8.150 nan 0.000 0.451 108 R N -0.666 119.840 120.500 0.009 0.000 2.152 108 R HA -0.080 4.261 4.340 0.002 0.000 0.232 108 R C 1.826 178.131 176.300 0.009 0.000 1.117 108 R CA 1.141 57.246 56.100 0.008 0.000 0.981 108 R CB -0.326 29.978 30.300 0.007 0.000 0.870 108 R HN 0.487 nan 8.270 nan 0.000 0.451 109 A N 0.238 123.063 122.820 0.009 0.000 2.337 109 A HA 0.435 4.756 4.320 0.002 0.000 0.227 109 A C 0.479 178.069 177.584 0.010 0.000 1.259 109 A CA 0.133 52.175 52.037 0.009 0.000 0.870 109 A CB 0.222 19.227 19.000 0.009 0.000 0.927 109 A HN 0.263 nan 8.150 nan 0.000 0.497 110 A N -1.051 121.776 122.820 0.011 0.000 2.387 110 A HA 0.644 4.965 4.320 0.002 0.000 0.303 110 A C -0.052 177.540 177.584 0.013 0.000 1.145 110 A CA -0.339 51.705 52.037 0.013 0.000 0.801 110 A CB 0.855 19.864 19.000 0.015 0.000 1.342 110 A HN 0.090 nan 8.150 nan 0.000 0.440 111 D N -1.077 119.332 120.400 0.014 0.000 2.431 111 D HA 0.184 4.824 4.640 0.002 0.000 0.227 111 D C -0.505 175.807 176.300 0.019 0.000 1.030 111 D CA 0.704 54.714 54.000 0.016 0.000 0.897 111 D CB 0.740 41.549 40.800 0.015 0.000 1.058 111 D HN 0.241 nan 8.370 nan 0.000 0.500 112 L N 1.227 122.462 121.223 0.019 0.000 2.431 112 L HA 0.455 4.796 4.340 0.002 0.000 0.266 112 L C -1.844 175.040 176.870 0.023 0.000 0.978 112 L CA -0.949 53.904 54.840 0.023 0.000 0.822 112 L CB 2.300 44.375 42.059 0.026 0.000 1.310 112 L HN -0.233 nan 8.230 nan 0.000 0.409 113 L N 5.501 126.737 121.223 0.023 0.000 2.334 113 L HA 0.851 5.191 4.340 0.002 0.000 0.276 113 L C -1.358 175.527 176.870 0.026 0.000 1.014 113 L CA -0.421 54.433 54.840 0.022 0.000 0.815 113 L CB 2.078 44.147 42.059 0.017 0.000 1.268 113 L HN 0.402 nan 8.230 nan 0.000 0.428 114 V N 5.802 125.732 119.914 0.027 0.000 2.525 114 V HA 0.583 4.704 4.120 0.002 0.000 0.299 114 V C -0.782 175.325 176.094 0.022 0.000 1.034 114 V CA -0.439 61.880 62.300 0.032 0.000 0.863 114 V CB 1.510 33.361 31.823 0.046 0.000 0.999 114 V HN 0.605 nan 8.190 nan 0.000 0.423 115 L N 3.280 124.513 121.223 0.016 0.000 2.309 115 L HA 0.899 5.240 4.340 0.002 0.000 0.261 115 L C 0.703 177.576 176.870 0.006 0.000 1.021 115 L CA -0.297 54.546 54.840 0.005 0.000 0.823 115 L CB 1.539 43.597 42.059 -0.002 0.000 1.366 115 L HN 0.670 nan 8.230 nan 0.000 0.423 116 G N -0.249 108.551 108.800 -0.001 0.000 2.420 116 G HA2 0.380 4.341 3.960 0.002 0.000 0.284 116 G HA3 0.380 4.341 3.960 0.002 0.000 0.284 116 G C 0.620 175.517 174.900 -0.004 0.000 1.177 116 G CA -0.457 44.643 45.100 0.000 0.000 0.841 116 G HN 0.609 nan 8.290 nan 0.000 0.527 117 R N 0.291 120.789 120.500 -0.002 0.000 2.112 117 R HA -0.120 4.221 4.340 0.002 0.000 0.242 117 R C 1.346 177.641 176.300 -0.009 0.000 1.137 117 R CA 1.944 58.041 56.100 -0.005 0.000 0.944 117 R CB -0.338 29.959 30.300 -0.004 0.000 0.857 117 R HN 0.641 nan 8.270 nan 0.000 0.435 118 S N -1.706 113.988 115.700 -0.009 0.000 2.851 118 S HA 0.572 5.043 4.470 0.002 0.000 0.313 118 S C 0.298 174.891 174.600 -0.011 0.000 1.163 118 S CA -0.693 57.501 58.200 -0.011 0.000 0.850 118 S CB 1.257 64.452 63.200 -0.009 0.000 1.245 118 S HN 0.277 nan 8.310 nan 0.000 0.558 128 G N -1.087 107.708 108.800 -0.008 0.000 2.975 128 G HA2 0.871 4.832 3.960 0.002 0.000 0.291 128 G HA3 0.871 4.832 3.960 0.002 0.000 0.291 128 G C 0.372 175.265 174.900 -0.012 0.000 1.334 128 G CA 0.039 45.133 45.100 -0.009 0.000 0.843 128 G HN 1.659 nan 8.290 nan 0.000 0.548 129 L N 0.275 121.490 121.223 -0.014 0.000 2.806 129 L HA 0.457 4.798 4.340 0.002 0.000 0.282 129 L C 1.206 178.064 176.870 -0.020 0.000 1.166 129 L CA 0.834 55.664 54.840 -0.018 0.000 0.969 129 L CB -1.275 40.771 42.059 -0.020 0.000 1.304 129 L HN 1.377 nan 8.230 nan 0.000 0.474 130 G N 2.127 110.914 108.800 -0.021 0.000 2.525 130 G HA2 0.450 4.411 3.960 0.002 0.000 0.287 130 G HA3 0.450 4.411 3.960 0.002 0.000 0.287 130 G C 1.142 176.023 174.900 -0.032 0.000 1.350 130 G CA 0.580 45.667 45.100 -0.022 0.000 1.039 130 G HN 0.908 nan 8.290 nan 0.000 0.513 131 S N -0.589 115.092 115.700 -0.032 0.000 2.344 131 S HA -0.149 4.321 4.470 0.002 0.000 0.217 131 S C 2.602 177.162 174.600 -0.068 0.000 1.033 131 S CA 2.014 60.185 58.200 -0.048 0.000 1.017 131 S CB -0.803 62.378 63.200 -0.032 0.000 0.941 131 S HN 0.659 nan 8.310 nan 0.000 0.430 132 T N 3.044 117.577 114.554 -0.034 0.000 2.580 132 T HA -0.185 4.166 4.350 0.002 0.000 0.265 132 T C 2.175 176.858 174.700 -0.028 0.000 1.063 132 T CA 1.578 63.671 62.100 -0.011 0.000 1.170 132 T CB -0.969 67.909 68.868 0.016 0.000 0.863 132 T HN 0.481 nan 8.240 nan 0.000 0.418 133 A N 1.556 124.362 122.820 -0.023 0.000 1.903 133 A HA -0.285 4.036 4.320 0.002 0.000 0.219 133 A C 2.116 179.681 177.584 -0.032 0.000 1.191 133 A CA 2.534 54.558 52.037 -0.021 0.000 0.638 133 A CB -1.160 17.829 19.000 -0.018 0.000 0.823 133 A HN 0.570 nan 8.150 nan 0.000 0.451 134 D N -1.327 119.045 120.400 -0.047 0.000 2.097 134 D HA -0.148 4.493 4.640 0.002 0.000 0.195 134 D C 2.269 178.525 176.300 -0.074 0.000 0.989 134 D CA 1.231 55.198 54.000 -0.056 0.000 0.827 134 D CB -0.027 40.737 40.800 -0.060 0.000 0.966 134 D HN 0.233 nan 8.370 nan 0.000 0.456 135 R N 0.114 120.542 120.500 -0.120 0.000 2.073 135 R HA -0.066 4.275 4.340 0.002 0.000 0.234 135 R C 2.451 178.709 176.300 -0.070 0.000 1.134 135 R CA 0.609 56.611 56.100 -0.162 0.000 0.952 135 R CB -1.075 28.976 30.300 -0.415 0.000 0.850 135 R HN 0.221 nan 8.270 nan 0.000 0.433 136 V N 2.311 122.207 119.914 -0.030 0.000 2.231 136 V HA -0.271 3.850 4.120 0.002 0.000 0.248 136 V C 2.435 178.527 176.094 -0.003 0.000 1.054 136 V CA 2.092 64.397 62.300 0.010 0.000 1.015 136 V CB -0.794 31.040 31.823 0.019 0.000 0.638 136 V HN 0.314 nan 8.190 nan 0.000 0.444 137 L N 0.930 122.145 121.223 -0.013 0.000 2.353 137 L HA 0.000 4.341 4.340 0.002 0.000 0.220 137 L C 2.276 179.135 176.870 -0.019 0.000 1.133 137 L CA 2.381 57.213 54.840 -0.013 0.000 0.798 137 L CB -1.088 40.962 42.059 -0.015 0.000 0.922 137 L HN 0.221 nan 8.230 nan 0.000 0.445 138 R N 0.280 120.766 120.500 -0.024 0.000 2.300 138 R HA 0.669 5.010 4.340 0.002 0.000 0.199 138 R C 1.747 178.036 176.300 -0.019 0.000 0.920 138 R CA 0.858 56.943 56.100 -0.026 0.000 1.046 138 R CB -0.841 29.437 30.300 -0.036 0.000 0.984 138 R HN 0.681 nan 8.270 nan 0.000 0.493 139 A N -0.836 121.978 122.820 -0.010 0.000 2.600 139 A HA 0.387 4.708 4.320 0.002 0.000 0.252 139 A C 0.875 178.461 177.584 0.005 0.000 1.200 139 A CA 0.480 52.517 52.037 -0.001 0.000 0.981 139 A CB 0.017 19.023 19.000 0.010 0.000 1.207 139 A HN 0.388 nan 8.150 nan 0.000 0.577 140 S N 1.596 117.298 115.700 0.003 0.000 2.560 140 S HA 0.269 4.740 4.470 0.002 0.000 0.284 140 S C -0.823 173.779 174.600 0.002 0.000 1.327 140 S CA -0.411 57.793 58.200 0.006 0.000 1.055 140 S CB 0.771 63.975 63.200 0.006 0.000 0.868 140 S HN 0.334 nan 8.310 nan 0.000 0.506 141 P HA 0.105 nan 4.420 nan 0.000 0.240 141 P C 0.143 177.446 177.300 0.004 0.000 1.190 141 P CA 0.357 63.459 63.100 0.004 0.000 0.781 141 P CB -0.138 31.566 31.700 0.006 0.000 0.931 142 V N -4.971 114.947 119.914 0.006 0.000 3.001 142 V HA 0.671 4.792 4.120 0.002 0.000 0.314 142 V C -3.134 172.965 176.094 0.008 0.000 1.099 142 V CA -3.391 58.914 62.300 0.009 0.000 0.989 142 V CB 1.141 32.971 31.823 0.013 0.000 1.040 142 V HN -0.339 nan 8.190 nan 0.000 0.434 143 P HA 0.133 nan 4.420 nan 0.000 0.261 143 P C -0.659 176.649 177.300 0.013 0.000 1.173 143 P CA 0.363 63.469 63.100 0.010 0.000 0.760 143 P CB 0.382 32.092 31.700 0.017 0.000 0.783 144 V N 5.587 125.506 119.914 0.009 0.000 2.398 144 V HA 0.283 4.404 4.120 0.002 0.000 0.286 144 V C 0.268 176.371 176.094 0.015 0.000 1.026 144 V CA -0.545 61.762 62.300 0.011 0.000 0.868 144 V CB 1.475 33.301 31.823 0.005 0.000 0.982 144 V HN 0.444 nan 8.190 nan 0.000 0.443 145 L N 6.289 127.526 121.223 0.022 0.000 2.262 145 L HA 0.539 4.880 4.340 0.002 0.000 0.288 145 L C -0.841 176.043 176.870 0.024 0.000 1.035 145 L CA -0.457 54.400 54.840 0.028 0.000 0.820 145 L CB 1.014 43.098 42.059 0.043 0.000 1.204 145 L HN 0.551 nan 8.230 nan 0.000 0.424 146 L N 5.147 126.381 121.223 0.017 0.000 2.257 146 L HA 0.549 4.890 4.340 0.002 0.000 0.290 146 L C 0.278 177.156 176.870 0.014 0.000 1.044 146 L CA -0.212 54.636 54.840 0.012 0.000 0.810 146 L CB 1.485 43.547 42.059 0.005 0.000 1.193 146 L HN 0.625 nan 8.230 nan 0.000 0.425 147 A N 5.852 128.681 122.820 0.015 0.000 2.312 147 A HA 0.847 5.168 4.320 0.002 0.000 0.328 147 A C -2.496 175.091 177.584 0.005 0.000 1.158 147 A CA -1.670 50.375 52.037 0.013 0.000 0.821 147 A CB 0.726 19.738 19.000 0.020 0.000 1.170 147 A HN 0.389 nan 8.150 nan 0.000 0.490 148 P HA 0.217 nan 4.420 nan 0.000 0.274 148 P C 1.120 178.418 177.300 -0.004 0.000 1.260 148 P CA 0.235 63.333 63.100 -0.004 0.000 0.793 148 P CB 0.599 32.293 31.700 -0.010 0.000 1.048 149 G N -0.459 108.338 108.800 -0.004 0.000 2.403 149 G HA2 -0.132 3.829 3.960 0.002 0.000 0.216 149 G HA3 -0.132 3.829 3.960 0.002 0.000 0.216 149 G C 0.363 175.260 174.900 -0.005 0.000 1.154 149 G CA 0.550 45.648 45.100 -0.002 0.000 0.784 149 G HN 0.503 nan 8.290 nan 0.000 0.538 150 E N 1.788 121.982 120.200 -0.010 0.000 2.105 150 E HA 0.385 4.736 4.350 0.002 0.000 0.285 150 E C -2.109 174.475 176.600 -0.026 0.000 1.055 150 E CA -2.626 53.764 56.400 -0.016 0.000 0.843 150 E CB 0.636 30.326 29.700 -0.017 0.000 1.067 150 E HN 0.029 nan 8.360 nan 0.000 0.398 151 P HA -0.027 nan 4.420 nan 0.000 0.272 151 P C -1.131 176.124 177.300 -0.075 0.000 1.210 151 P CA 0.065 63.138 63.100 -0.046 0.000 0.789 151 P CB 0.479 32.155 31.700 -0.039 0.000 0.849 152 V N -0.262 119.578 119.914 -0.122 0.000 2.811 152 V HA 0.065 4.186 4.120 0.002 0.000 0.253 152 V C -1.539 174.379 176.094 -0.292 0.000 1.801 152 V CA -0.704 61.496 62.300 -0.167 0.000 0.886 152 V CB 1.634 33.387 31.823 -0.116 0.000 1.362 152 V HN 0.535 nan 8.190 nan 0.000 0.455 153 E N 5.007 124.972 120.200 -0.391 0.000 2.301 153 E HA 0.509 4.860 4.350 0.002 0.000 0.275 153 E C -0.732 175.596 176.600 -0.455 0.000 1.030 153 E CA -0.656 55.324 56.400 -0.699 0.000 0.852 153 E CB 1.699 30.957 29.700 -0.738 0.000 1.060 153 E HN 0.592 nan 8.360 nan 0.000 0.401 154 L N 2.524 123.452 121.223 -0.491 0.000 2.418 154 L HA 0.094 4.435 4.340 0.002 0.000 0.274 154 L C 1.445 178.274 176.870 -0.067 0.000 1.135 154 L CA 0.238 54.985 54.840 -0.155 0.000 0.870 154 L CB 0.407 42.478 42.059 0.019 0.000 1.154 154 L HN 0.827 nan 8.230 nan 0.000 0.462 155 E N 2.921 123.100 120.200 -0.035 0.000 2.330 155 E HA 0.359 4.710 4.350 0.002 0.000 0.200 155 E C 0.776 177.394 176.600 0.030 0.000 0.922 155 E CA 0.640 57.042 56.400 0.004 0.000 0.935 155 E CB 0.711 30.402 29.700 -0.015 0.000 0.917 155 E HN 0.820 nan 8.360 nan 0.000 0.491 156 G N -1.659 107.156 108.800 0.025 0.000 2.949 156 G HA2 0.748 4.709 3.960 0.002 0.000 0.285 156 G HA3 0.748 4.709 3.960 0.002 0.000 0.285 156 G C -1.011 173.913 174.900 0.040 0.000 1.395 156 G CA -0.116 45.004 45.100 0.033 0.000 0.901 156 G HN 1.151 nan 8.290 nan 0.000 0.519 157 A N -0.676 122.167 122.820 0.039 0.000 2.594 157 A HA 0.737 5.057 4.320 0.002 0.000 0.296 157 A C -1.110 176.496 177.584 0.038 0.000 1.061 157 A CA -0.394 51.668 52.037 0.042 0.000 0.689 157 A CB 1.034 20.065 19.000 0.051 0.000 1.280 157 A HN 1.904 nan 8.150 nan 0.000 0.406 158 L N -0.288 120.958 121.223 0.038 0.000 2.415 158 L HA 1.018 5.359 4.340 0.002 0.000 0.256 158 L C -1.427 175.468 176.870 0.042 0.000 1.010 158 L CA -1.103 53.760 54.840 0.039 0.000 0.826 158 L CB 2.032 44.114 42.059 0.039 0.000 1.405 158 L HN 0.809 nan 8.230 nan 0.000 0.410 159 L N 1.130 122.381 121.223 0.047 0.000 2.385 159 L HA 0.885 5.226 4.340 0.002 0.000 0.273 159 L C -0.100 176.819 176.870 0.082 0.000 0.990 159 L CA 0.079 54.952 54.840 0.056 0.000 0.821 159 L CB 1.979 44.063 42.059 0.043 0.000 1.279 159 L HN 0.810 nan 8.230 nan 0.000 0.412 160 G N 3.330 112.176 108.800 0.078 0.000 2.320 160 G HA2 0.419 4.380 3.960 0.002 0.000 0.300 160 G HA3 0.419 4.380 3.960 0.002 0.000 0.300 160 G C -1.871 173.094 174.900 0.107 0.000 1.126 160 G CA -0.119 45.030 45.100 0.081 0.000 0.896 160 G HN 0.619 nan 8.290 nan 0.000 0.436 161 Y N 2.482 122.755 120.300 -0.044 0.000 2.373 161 Y HA 0.402 4.953 4.550 0.002 0.000 0.336 161 Y C -0.462 175.291 175.900 -0.245 0.000 0.979 161 Y CA -1.305 56.719 58.100 -0.127 0.000 1.080 161 Y CB 2.388 40.804 38.460 -0.074 0.000 1.190 161 Y HN 0.595 nan 8.280 nan 0.000 0.446 162 D N 3.368 123.122 120.400 -1.076 0.000 2.582 162 D HA 0.301 4.942 4.640 0.002 0.000 0.246 162 D C 0.909 175.928 176.300 -2.135 0.000 1.334 162 D CA 0.293 53.258 54.000 -1.727 0.000 0.805 162 D CB 0.263 40.353 40.800 -1.183 0.000 1.087 162 D HN 0.834 nan 8.370 nan 0.000 0.499 163 A N 0.037 121.666 122.820 -1.986 0.000 2.945 163 A HA -0.205 4.116 4.320 0.002 0.000 0.263 163 A C 0.984 178.156 177.584 -0.686 0.000 1.293 163 A CA 1.087 52.409 52.037 -1.192 0.000 0.944 163 A CB -2.593 15.954 19.000 -0.756 0.000 1.093 163 A HN 0.964 nan 8.150 nan 0.000 0.786 164 S N -1.183 114.111 115.700 -0.676 0.000 2.645 164 S HA 0.514 4.985 4.470 0.002 0.000 0.266 164 S C 0.870 175.290 174.600 -0.301 0.000 1.258 164 S CA 0.368 58.336 58.200 -0.387 0.000 0.990 164 S CB 1.271 64.273 63.200 -0.331 0.000 0.967 164 S HN 0.492 nan 8.310 nan 0.000 0.556 165 E N 0.807 120.886 120.200 -0.203 0.000 2.058 165 E HA -0.156 4.195 4.350 0.002 0.000 0.194 165 E C 1.995 178.488 176.600 -0.178 0.000 0.997 165 E CA 1.653 57.952 56.400 -0.169 0.000 0.801 165 E CB -0.310 29.320 29.700 -0.117 0.000 0.746 165 E HN 0.778 nan 8.360 nan 0.000 0.450 166 S N 0.662 116.264 115.700 -0.164 0.000 2.359 166 S HA -0.195 4.276 4.470 0.002 0.000 0.224 166 S C 2.125 176.631 174.600 -0.157 0.000 1.035 166 S CA 1.061 59.177 58.200 -0.141 0.000 1.018 166 S CB -0.335 62.794 63.200 -0.120 0.000 0.876 166 S HN 0.452 nan 8.310 nan 0.000 0.448 167 A N 1.356 124.048 122.820 -0.213 0.000 1.933 167 A HA -0.025 4.296 4.320 0.002 0.000 0.218 167 A C 2.368 179.894 177.584 -0.096 0.000 1.175 167 A CA 1.476 53.398 52.037 -0.191 0.000 0.628 167 A CB -0.961 17.770 19.000 -0.449 0.000 0.814 167 A HN 0.344 nan 8.150 nan 0.000 0.444 168 V N 0.269 120.070 119.914 -0.190 0.000 2.343 168 V HA -0.250 3.871 4.120 0.002 0.000 0.247 168 V C 2.729 178.533 176.094 -0.483 0.000 1.051 168 V CA 2.032 64.162 62.300 -0.282 0.000 1.036 168 V CB -0.799 30.818 31.823 -0.343 0.000 0.654 168 V HN 0.467 nan 8.190 nan 0.000 0.451 169 R N 0.180 120.494 120.500 -0.311 0.000 2.081 169 R HA -0.084 4.257 4.340 0.002 0.000 0.235 169 R C 2.412 178.634 176.300 -0.130 0.000 1.131 169 R CA 1.609 57.576 56.100 -0.222 0.000 0.960 169 R CB -1.035 29.187 30.300 -0.131 0.000 0.856 169 R HN 0.544 nan 8.270 nan 0.000 0.436 170 A N 1.461 124.224 122.820 -0.095 0.000 1.877 170 A HA -0.157 4.164 4.320 0.002 0.000 0.216 170 A C 2.207 179.776 177.584 -0.025 0.000 1.186 170 A CA 1.190 53.205 52.037 -0.037 0.000 0.620 170 A CB -0.620 18.369 19.000 -0.018 0.000 0.822 170 A HN 0.235 nan 8.150 nan 0.000 0.443 171 L N -0.047 121.146 121.223 -0.051 0.000 1.990 171 L HA -0.252 4.089 4.340 0.002 0.000 0.213 171 L C 2.260 179.110 176.870 -0.033 0.000 1.072 171 L CA 2.644 57.431 54.840 -0.089 0.000 0.755 171 L CB -1.120 40.808 42.059 -0.217 0.000 0.889 171 L HN 0.605 nan 8.230 nan 0.000 0.432 172 H N -1.230 117.691 119.070 -0.247 0.000 2.423 172 H HA -0.004 4.553 4.556 0.002 0.000 0.297 172 H C 2.077 177.388 175.328 -0.029 0.000 1.075 172 H CA 0.574 56.525 56.048 -0.161 0.000 1.342 172 H CB 0.071 29.745 29.762 -0.148 0.000 1.395 172 H HN 0.568 nan 8.280 nan 0.000 0.530 173 A N 1.179 124.056 122.820 0.094 0.000 1.929 173 A HA -0.106 4.214 4.320 0.002 0.000 0.216 173 A C 2.273 179.892 177.584 0.059 0.000 1.176 173 A CA 0.804 52.879 52.037 0.063 0.000 0.628 173 A CB -0.475 18.546 19.000 0.035 0.000 0.816 173 A HN 0.268 nan 8.150 nan 0.000 0.444 174 L N 0.003 121.258 121.223 0.054 0.000 1.976 174 L HA -0.055 4.286 4.340 0.002 0.000 0.209 174 L C 2.689 179.597 176.870 0.064 0.000 1.071 174 L CA 2.254 57.126 54.840 0.054 0.000 0.746 174 L CB -1.074 41.012 42.059 0.044 0.000 0.890 174 L HN 0.378 nan 8.230 nan 0.000 0.432 175 A N 0.208 123.079 122.820 0.085 0.000 1.906 175 A HA -0.280 4.041 4.320 0.002 0.000 0.222 175 A C 0.250 177.872 177.584 0.063 0.000 1.282 175 A CA 2.875 54.963 52.037 0.085 0.000 0.675 175 A CB -2.424 16.643 19.000 0.112 0.000 0.838 175 A HN 0.495 nan 8.150 nan 0.000 0.469 176 P HA -0.085 nan 4.420 nan 0.000 0.218 176 P C 1.431 178.749 177.300 0.030 0.000 1.149 176 P CA 0.873 63.998 63.100 0.042 0.000 0.817 176 P CB -0.109 31.616 31.700 0.042 0.000 0.785 177 L N -1.192 120.054 121.223 0.039 0.000 2.044 177 L HA -0.100 4.241 4.340 0.002 0.000 0.205 177 L C 2.504 179.400 176.870 0.044 0.000 1.075 177 L CA 1.453 56.316 54.840 0.038 0.000 0.747 177 L CB -1.280 40.810 42.059 0.052 0.000 0.903 177 L HN -0.058 nan 8.230 nan 0.000 0.435 178 A N 0.769 123.620 122.820 0.051 0.000 1.883 178 A HA -0.283 4.038 4.320 0.002 0.000 0.217 178 A C 2.379 179.988 177.584 0.042 0.000 1.186 178 A CA 2.175 54.244 52.037 0.054 0.000 0.624 178 A CB -0.640 18.391 19.000 0.052 0.000 0.822 178 A HN 0.405 nan 8.150 nan 0.000 0.444 179 R N -0.148 120.371 120.500 0.031 0.000 2.081 179 R HA -0.037 4.304 4.340 0.002 0.000 0.235 179 R C 2.073 178.375 176.300 0.003 0.000 1.131 179 R CA 1.792 57.903 56.100 0.017 0.000 0.960 179 R CB -0.536 29.773 30.300 0.014 0.000 0.856 179 R HN 0.367 nan 8.270 nan 0.000 0.436 180 A N 0.478 123.295 122.820 -0.006 0.000 2.067 180 A HA 0.034 4.355 4.320 0.002 0.000 0.219 180 A C 1.878 179.434 177.584 -0.046 0.000 1.158 180 A CA 0.920 52.935 52.037 -0.037 0.000 0.661 180 A CB -0.175 18.793 19.000 -0.053 0.000 0.801 180 A HN 0.392 nan 8.150 nan 0.000 0.452 181 L N -1.302 119.920 121.223 -0.002 0.000 2.640 181 L HA 0.255 4.596 4.340 0.002 0.000 0.230 181 L C 1.398 178.312 176.870 0.074 0.000 1.123 181 L CA 0.323 55.185 54.840 0.037 0.000 0.900 181 L CB -0.123 42.011 42.059 0.125 0.000 1.146 181 L HN 0.488 nan 8.230 nan 0.000 0.484 182 G N 1.649 110.476 108.800 0.044 0.000 2.305 182 G HA2 -0.276 3.685 3.960 0.002 0.000 0.287 182 G HA3 -0.276 3.685 3.960 0.002 0.000 0.287 182 G C -0.044 174.891 174.900 0.059 0.000 1.036 182 G CA 0.117 45.244 45.100 0.045 0.000 0.887 182 G HN 0.269 nan 8.290 nan 0.000 0.505 183 L N 0.191 121.453 121.223 0.063 0.000 2.307 183 L HA 0.666 5.007 4.340 0.002 0.000 0.284 183 L C 1.241 178.140 176.870 0.048 0.000 1.023 183 L CA -0.606 54.273 54.840 0.064 0.000 0.810 183 L CB 1.636 43.743 42.059 0.081 0.000 1.231 183 L HN 0.223 nan 8.230 nan 0.000 0.423 184 G N 2.061 110.886 108.800 0.042 0.000 2.527 184 G HA2 0.439 4.399 3.960 0.002 0.000 0.248 184 G HA3 0.439 4.399 3.960 0.002 0.000 0.248 184 G C -0.591 174.330 174.900 0.036 0.000 1.231 184 G CA -0.259 44.862 45.100 0.034 0.000 0.838 184 G HN 0.323 nan 8.290 nan 0.000 0.570 185 V N 1.796 121.730 119.914 0.032 0.000 2.407 185 V HA 0.356 4.477 4.120 0.002 0.000 0.291 185 V C 0.268 176.379 176.094 0.028 0.000 1.018 185 V CA -0.871 61.448 62.300 0.032 0.000 0.842 185 V CB 1.427 33.270 31.823 0.033 0.000 0.996 185 V HN 0.821 nan 8.190 nan 0.000 0.426 186 R N 4.125 124.643 120.500 0.030 0.000 2.210 186 R HA 0.462 4.803 4.340 0.002 0.000 0.338 186 R C -0.901 175.420 176.300 0.034 0.000 1.062 186 R CA -0.148 55.969 56.100 0.029 0.000 0.902 186 R CB 0.867 31.184 30.300 0.028 0.000 1.050 186 R HN 0.536 nan 8.270 nan 0.000 0.461 187 V N 6.465 126.399 119.914 0.034 0.000 2.389 187 V HA 0.171 4.292 4.120 0.002 0.000 0.264 187 V C -0.250 175.888 176.094 0.072 0.000 1.049 187 V CA -0.481 61.845 62.300 0.045 0.000 0.932 187 V CB 1.311 33.147 31.823 0.021 0.000 1.011 187 V HN 0.498 nan 8.190 nan 0.000 0.475 188 V N 4.770 124.739 119.914 0.092 0.000 2.347 188 V HA 0.440 4.560 4.120 0.002 0.000 0.280 188 V C 0.222 176.412 176.094 0.160 0.000 1.021 188 V CA -0.125 62.235 62.300 0.099 0.000 0.847 188 V CB 1.529 33.397 31.823 0.074 0.000 0.990 188 V HN 0.852 nan 8.190 nan 0.000 0.444 189 S N 3.941 119.756 115.700 0.191 0.000 2.519 189 S HA 0.710 5.181 4.470 0.002 0.000 0.309 189 S C -0.463 174.295 174.600 0.264 0.000 1.100 189 S CA -0.552 57.832 58.200 0.307 0.000 1.059 189 S CB 1.800 65.256 63.200 0.426 0.000 1.008 189 S HN 0.460 nan 8.310 nan 0.000 0.478 190 V N 4.959 125.064 119.914 0.317 0.000 2.487 190 V HA 0.605 4.726 4.120 0.002 0.000 0.298 190 V C -0.334 175.959 176.094 0.332 0.000 1.028 190 V CA -0.529 61.925 62.300 0.257 0.000 0.860 190 V CB 1.481 33.439 31.823 0.225 0.000 0.991 190 V HN 0.918 nan 8.190 nan 0.000 0.427 191 H N 2.870 122.005 119.070 0.108 0.000 2.981 191 H HA 0.490 5.047 4.556 0.001 0.000 0.327 191 H C 0.733 176.061 175.328 0.001 0.000 1.342 191 H CA 0.434 56.510 56.048 0.046 0.000 1.123 191 H CB 2.549 32.244 29.762 -0.111 0.000 1.851 191 H HN 0.546 nan 8.280 nan 0.000 0.531 192 E N 1.176 121.181 120.200 -0.325 0.000 2.046 192 E HA -0.110 4.241 4.350 0.002 0.000 0.190 192 E C 0.419 177.104 176.600 0.142 0.000 0.982 192 E CA 1.364 57.723 56.400 -0.069 0.000 0.800 192 E CB -0.129 29.476 29.700 -0.159 0.000 0.756 192 E HN 0.503 nan 8.360 nan 0.000 0.449 193 D N 0.244 120.898 120.400 0.423 0.000 2.365 193 D HA 0.111 4.752 4.640 0.002 0.000 0.237 193 D C -1.481 174.812 176.300 -0.012 0.000 1.190 193 D CA -2.406 51.658 54.000 0.108 0.000 0.867 193 D CB 1.647 42.430 40.800 -0.029 0.000 1.050 193 D HN 0.014 nan 8.370 nan 0.000 0.491 194 P HA -0.199 nan 4.420 nan 0.000 0.218 194 P C 1.073 178.310 177.300 -0.105 0.000 1.148 194 P CA 0.974 64.047 63.100 -0.045 0.000 0.822 194 P CB 0.202 31.889 31.700 -0.021 0.000 0.784 195 A N 0.246 122.995 122.820 -0.118 0.000 1.933 195 A HA -0.191 4.130 4.320 0.002 0.000 0.218 195 A C 2.532 179.965 177.584 -0.252 0.000 1.175 195 A CA 1.684 53.636 52.037 -0.142 0.000 0.628 195 A CB -1.209 17.721 19.000 -0.116 0.000 0.814 195 A HN 0.094 nan 8.150 nan 0.000 0.444 196 R N -0.629 119.630 120.500 -0.401 0.000 2.062 196 R HA 0.009 4.350 4.340 0.002 0.000 0.229 196 R C 2.366 178.081 176.300 -0.974 0.000 1.128 196 R CA 1.290 56.936 56.100 -0.757 0.000 0.960 196 R CB -0.403 29.274 30.300 -1.040 0.000 0.855 196 R HN 0.416 nan 8.270 nan 0.000 0.432 197 A N 0.844 123.284 122.820 -0.633 0.000 1.908 197 A HA -0.225 4.096 4.320 0.002 0.000 0.218 197 A C 2.032 179.574 177.584 -0.070 0.000 1.181 197 A CA 1.681 53.551 52.037 -0.277 0.000 0.627 197 A CB -0.612 18.369 19.000 -0.031 0.000 0.818 197 A HN 0.553 nan 8.150 nan 0.000 0.445 198 E N -0.207 119.931 120.200 -0.104 0.000 2.051 198 E HA -0.168 4.183 4.350 0.002 0.000 0.192 198 E C 2.251 178.860 176.600 0.015 0.000 0.991 198 E CA 1.078 57.464 56.400 -0.023 0.000 0.799 198 E CB -0.249 29.425 29.700 -0.044 0.000 0.748 198 E HN 0.542 nan 8.360 nan 0.000 0.449 199 A N 0.871 123.654 122.820 -0.061 0.000 1.908 199 A HA -0.193 4.128 4.320 0.002 0.000 0.218 199 A C 1.822 179.540 177.584 0.223 0.000 1.181 199 A CA 1.422 53.472 52.037 0.022 0.000 0.627 199 A CB -0.933 18.028 19.000 -0.066 0.000 0.818 199 A HN 0.433 nan 8.150 nan 0.000 0.445 200 W N -0.509 120.847 121.300 0.093 0.000 2.380 200 W HA -0.019 4.642 4.660 0.002 0.000 0.317 200 W C 2.924 179.597 176.519 0.256 0.000 1.196 200 W CA 0.716 58.185 57.345 0.207 0.000 1.307 200 W CB -1.469 28.075 29.460 0.140 0.000 1.157 200 W HN 0.422 nan 8.180 nan 0.000 0.483 201 A N 0.452 123.522 122.820 0.418 0.000 1.892 201 A HA -0.206 4.114 4.320 0.002 0.000 0.218 201 A C 2.176 179.843 177.584 0.139 0.000 1.188 201 A CA 2.061 54.242 52.037 0.240 0.000 0.631 201 A CB -1.158 17.942 19.000 0.166 0.000 0.822 201 A HN 0.242 nan 8.150 nan 0.000 0.447 202 L N -0.937 120.365 121.223 0.131 0.000 2.141 202 L HA -0.182 4.158 4.340 0.002 0.000 0.209 202 L C 2.636 179.559 176.870 0.089 0.000 1.094 202 L CA 1.829 56.722 54.840 0.088 0.000 0.763 202 L CB -0.694 41.410 42.059 0.074 0.000 0.908 202 L HN 0.683 nan 8.230 nan 0.000 0.437 203 E N 0.738 121.019 120.200 0.135 0.000 2.047 203 E HA -0.206 4.145 4.350 0.002 0.000 0.191 203 E C 2.237 178.841 176.600 0.007 0.000 0.987 203 E CA 1.230 57.707 56.400 0.128 0.000 0.799 203 E CB 0.058 29.905 29.700 0.245 0.000 0.752 203 E HN 0.402 nan 8.360 nan 0.000 0.449 204 A N 1.008 123.712 122.820 -0.194 0.000 1.930 204 A HA -0.202 4.119 4.320 0.002 0.000 0.217 204 A C 2.056 179.565 177.584 -0.124 0.000 1.175 204 A CA 1.537 53.295 52.037 -0.465 0.000 0.627 204 A CB -0.518 17.933 19.000 -0.915 0.000 0.815 204 A HN 0.450 nan 8.150 nan 0.000 0.443 205 E N -0.110 120.066 120.200 -0.040 0.000 2.047 205 E HA -0.114 4.237 4.350 0.002 0.000 0.191 205 E C 2.147 178.770 176.600 0.039 0.000 0.987 205 E CA 1.000 57.406 56.400 0.010 0.000 0.799 205 E CB -0.229 29.485 29.700 0.025 0.000 0.752 205 E HN 0.533 nan 8.360 nan 0.000 0.449 206 A N 0.216 123.069 122.820 0.056 0.000 1.930 206 A HA -0.191 4.130 4.320 0.002 0.000 0.217 206 A C 2.026 179.665 177.584 0.092 0.000 1.175 206 A CA 1.375 53.450 52.037 0.064 0.000 0.627 206 A CB -0.908 18.133 19.000 0.069 0.000 0.815 206 A HN 0.574 nan 8.150 nan 0.000 0.443 207 Y N 0.534 120.841 120.300 0.012 0.000 2.128 207 Y HA -0.215 4.336 4.550 0.002 0.000 0.284 207 Y C 1.951 177.910 175.900 0.098 0.000 1.154 207 Y CA 2.077 60.204 58.100 0.044 0.000 1.149 207 Y CB -0.311 38.109 38.460 -0.067 0.000 0.976 207 Y HN 0.222 nan 8.280 nan 0.000 0.505 208 L N -0.203 121.095 121.223 0.124 0.000 2.046 208 L HA -0.222 4.119 4.340 0.002 0.000 0.208 208 L C 2.563 179.444 176.870 0.019 0.000 1.077 208 L CA 1.616 56.492 54.840 0.059 0.000 0.747 208 L CB -0.449 41.654 42.059 0.074 0.000 0.896 208 L HN 0.125 nan 8.230 nan 0.000 0.432 209 R N -0.458 120.049 120.500 0.013 0.000 2.115 209 R HA -0.161 4.180 4.340 0.002 0.000 0.230 209 R C 1.779 178.051 176.300 -0.045 0.000 1.111 209 R CA 1.306 57.401 56.100 -0.008 0.000 0.976 209 R CB -0.290 30.009 30.300 -0.002 0.000 0.870 209 R HN 0.251 nan 8.270 nan 0.000 0.445 210 D N -0.453 119.910 120.400 -0.062 0.000 2.312 210 D HA -0.098 4.543 4.640 0.002 0.000 0.211 210 D C 0.366 176.452 176.300 -0.357 0.000 0.964 210 D CA 0.976 54.873 54.000 -0.172 0.000 0.877 210 D CB 0.210 40.910 40.800 -0.166 0.000 0.924 210 D HN 0.268 nan 8.370 nan 0.000 0.515 211 H N -1.498 117.400 119.070 -0.286 0.000 2.469 211 H HA 0.443 4.999 4.556 0.001 0.000 0.286 211 H C 1.049 176.292 175.328 -0.141 0.000 1.106 211 H CA 0.249 56.142 56.048 -0.258 0.000 1.055 211 H CB 0.583 30.115 29.762 -0.384 0.000 1.618 211 H HN 0.077 nan 8.280 nan 0.000 0.559 212 G N 0.724 109.494 108.800 -0.050 0.000 2.273 212 G HA2 -0.253 3.708 3.960 0.002 0.000 0.280 212 G HA3 -0.253 3.708 3.960 0.002 0.000 0.280 212 G C -0.303 174.595 174.900 -0.003 0.000 1.047 212 G CA 0.563 45.645 45.100 -0.030 0.000 0.869 212 G HN 0.308 nan 8.290 nan 0.000 0.502 213 V N 0.059 119.978 119.914 0.008 0.000 2.604 213 V HA 0.553 4.674 4.120 0.002 0.000 0.305 213 V C 0.330 176.434 176.094 0.016 0.000 1.043 213 V CA -0.575 61.737 62.300 0.019 0.000 0.888 213 V CB 1.999 33.843 31.823 0.034 0.000 0.995 213 V HN 0.628 nan 8.190 nan 0.000 0.429 214 E N 3.746 123.956 120.200 0.017 0.000 2.289 214 E HA 0.737 5.088 4.350 0.002 0.000 0.278 214 E C -0.398 176.215 176.600 0.021 0.000 1.032 214 E CA -0.447 55.962 56.400 0.016 0.000 0.854 214 E CB 1.651 31.360 29.700 0.015 0.000 1.046 214 E HN 0.847 nan 8.360 nan 0.000 0.409 215 A N 2.750 125.581 122.820 0.019 0.000 2.594 215 A HA 0.642 4.963 4.320 0.002 0.000 0.295 215 A C -1.136 176.460 177.584 0.019 0.000 1.071 215 A CA -0.660 51.389 52.037 0.021 0.000 0.685 215 A CB 1.995 21.008 19.000 0.022 0.000 1.285 215 A HN 0.837 nan 8.150 nan 0.000 0.405 216 S N 0.411 116.123 115.700 0.020 0.000 2.619 216 S HA 0.784 5.255 4.470 0.002 0.000 0.280 216 S C -0.186 174.429 174.600 0.025 0.000 1.150 216 S CA -0.058 58.154 58.200 0.021 0.000 0.978 216 S CB 1.388 64.599 63.200 0.018 0.000 1.041 216 S HN 2.144 nan 8.310 nan 0.000 0.485 217 A N 2.855 125.693 122.820 0.030 0.000 2.371 217 A HA 0.691 5.012 4.320 0.002 0.000 0.257 217 A C -0.349 177.255 177.584 0.033 0.000 1.089 217 A CA -0.649 51.413 52.037 0.041 0.000 0.794 217 A CB 0.285 19.319 19.000 0.055 0.000 1.029 217 A HN 1.053 nan 8.150 nan 0.000 0.488 218 L N 3.482 124.726 121.223 0.036 0.000 2.353 218 L HA 0.435 4.776 4.340 0.002 0.000 0.270 218 L C -1.209 175.674 176.870 0.021 0.000 1.003 218 L CA -0.639 54.210 54.840 0.014 0.000 0.862 218 L CB 1.326 43.385 42.059 0.001 0.000 1.221 218 L HN 0.465 nan 8.230 nan 0.000 0.430 219 V N 6.160 126.084 119.914 0.017 0.000 2.406 219 V HA 0.419 4.540 4.120 0.002 0.000 0.272 219 V C 0.257 176.345 176.094 -0.010 0.000 1.043 219 V CA -0.157 62.159 62.300 0.027 0.000 0.915 219 V CB 1.256 33.095 31.823 0.027 0.000 0.988 219 V HN 0.606 nan 8.190 nan 0.000 0.466 220 L N 3.676 124.891 121.223 -0.014 0.000 2.257 220 L HA 0.951 5.292 4.340 0.002 0.000 0.257 220 L C 0.669 177.554 176.870 0.025 0.000 1.033 220 L CA -0.587 54.216 54.840 -0.062 0.000 0.835 220 L CB 2.085 43.973 42.059 -0.284 0.000 1.398 220 L HN 0.692 nan 8.230 nan 0.000 0.429 221 G N -1.839 106.993 108.800 0.054 0.000 3.175 221 G HA2 0.685 4.645 3.960 0.002 0.000 0.255 221 G HA3 0.685 4.645 3.960 0.002 0.000 0.255 221 G C -0.184 174.833 174.900 0.196 0.000 1.352 221 G CA -0.308 44.849 45.100 0.095 0.000 1.037 221 G HN 1.042 nan 8.290 nan 0.000 0.556 222 G N -0.272 108.600 108.800 0.120 0.000 2.525 222 G HA2 -0.108 3.853 3.960 0.002 0.000 0.248 222 G HA3 -0.108 3.853 3.960 0.002 0.000 0.248 222 G C -0.388 174.542 174.900 0.051 0.000 1.238 222 G CA 0.529 45.687 45.100 0.096 0.000 0.926 222 G HN 1.114 nan 8.290 nan 0.000 0.574 223 D N 0.978 121.337 120.400 -0.067 0.000 2.396 223 D HA 0.697 5.338 4.640 0.002 0.000 0.225 223 D C 1.294 177.573 176.300 -0.035 0.000 1.121 223 D CA 1.054 55.003 54.000 -0.084 0.000 0.853 223 D CB 0.861 41.575 40.800 -0.144 0.000 1.043 223 D HN 0.925 nan 8.370 nan 0.000 0.500 224 A N 4.187 127.059 122.820 0.086 0.000 1.892 224 A HA -0.139 4.182 4.320 0.002 0.000 0.218 224 A C 2.201 179.837 177.584 0.086 0.000 1.188 224 A CA 2.033 54.155 52.037 0.142 0.000 0.631 224 A CB -0.991 18.076 19.000 0.111 0.000 0.822 224 A HN 0.685 nan 8.150 nan 0.000 0.447 225 A N -0.077 122.758 122.820 0.025 0.000 1.873 225 A HA -0.251 4.069 4.320 0.002 0.000 0.218 225 A C 1.836 179.418 177.584 -0.003 0.000 1.193 225 A CA 2.033 54.074 52.037 0.008 0.000 0.629 225 A CB -0.727 18.267 19.000 -0.010 0.000 0.826 225 A HN 0.515 nan 8.150 nan 0.000 0.447 226 D N -1.270 119.095 120.400 -0.059 0.000 2.144 226 D HA -0.121 4.520 4.640 0.002 0.000 0.200 226 D C 1.789 178.068 176.300 -0.035 0.000 0.978 226 D CA 1.220 55.171 54.000 -0.082 0.000 0.833 226 D CB -0.480 40.223 40.800 -0.161 0.000 0.961 226 D HN 0.555 nan 8.370 nan 0.000 0.470 227 H N 0.728 119.808 119.070 0.017 0.000 2.293 227 H HA -0.024 4.533 4.556 0.002 0.000 0.300 227 H C 2.545 177.886 175.328 0.023 0.000 1.082 227 H CA 0.620 56.682 56.048 0.023 0.000 1.308 227 H CB -0.519 29.262 29.762 0.032 0.000 1.375 227 H HN 0.160 nan 8.280 nan 0.000 0.495 228 L N 0.186 121.506 121.223 0.162 0.000 2.042 228 L HA -0.195 4.146 4.340 0.002 0.000 0.210 228 L C 2.692 179.599 176.870 0.063 0.000 1.076 228 L CA 0.883 55.779 54.840 0.094 0.000 0.749 228 L CB -0.439 41.663 42.059 0.072 0.000 0.893 228 L HN 0.156 nan 8.230 nan 0.000 0.432 229 L N -0.754 120.498 121.223 0.048 0.000 2.156 229 L HA -0.165 4.175 4.340 0.002 0.000 0.208 229 L C 2.811 179.700 176.870 0.031 0.000 1.095 229 L CA 0.929 55.786 54.840 0.028 0.000 0.770 229 L CB -0.370 41.695 42.059 0.011 0.000 0.914 229 L HN 0.243 nan 8.230 nan 0.000 0.439 230 R N 0.574 121.101 120.500 0.045 0.000 2.073 230 R HA -0.112 4.229 4.340 0.002 0.000 0.229 230 R C 2.219 178.550 176.300 0.050 0.000 1.120 230 R CA 1.170 57.299 56.100 0.047 0.000 0.967 230 R CB -0.139 30.202 30.300 0.069 0.000 0.862 230 R HN 0.287 nan 8.270 nan 0.000 0.436 231 L N 0.745 122.006 121.223 0.064 0.000 2.291 231 L HA -0.038 4.303 4.340 0.002 0.000 0.214 231 L C 1.247 178.139 176.870 0.036 0.000 1.120 231 L CA 0.587 55.458 54.840 0.051 0.000 0.799 231 L CB -0.167 41.926 42.059 0.056 0.000 0.925 231 L HN 0.336 nan 8.230 nan 0.000 0.446 232 Q N 0.933 120.753 119.800 0.033 0.000 2.314 232 Q HA 0.319 4.660 4.340 0.002 0.000 0.257 232 Q C -0.030 175.979 176.000 0.015 0.000 0.975 232 Q CA -0.409 55.408 55.803 0.024 0.000 0.933 232 Q CB 1.324 30.075 28.738 0.023 0.000 1.195 232 Q HN 0.181 nan 8.270 nan 0.000 0.426 233 G N 4.031 112.838 108.800 0.011 0.000 2.420 233 G HA2 0.267 4.228 3.960 0.002 0.000 0.284 233 G HA3 0.267 4.228 3.960 0.002 0.000 0.284 233 G C -1.651 173.247 174.900 -0.003 0.000 1.177 233 G CA -1.281 43.821 45.100 0.004 0.000 0.841 233 G HN 0.641 nan 8.290 nan 0.000 0.527 234 P HA -0.113 nan 4.420 nan 0.000 0.223 234 P C 1.297 178.581 177.300 -0.026 0.000 1.140 234 P CA 1.440 64.531 63.100 -0.016 0.000 0.783 234 P CB 0.234 31.923 31.700 -0.018 0.000 0.759 235 G N -1.387 107.397 108.800 -0.027 0.000 3.233 235 G HA2 0.031 3.992 3.960 0.002 0.000 0.234 235 G HA3 0.031 3.992 3.960 0.002 0.000 0.234 235 G C -0.012 174.873 174.900 -0.025 0.000 1.137 235 G CA -0.076 45.000 45.100 -0.041 0.000 0.763 235 G HN 0.157 nan 8.290 nan 0.000 0.549 236 D N 0.258 120.654 120.400 -0.008 0.000 2.185 236 D HA 0.353 4.994 4.640 0.002 0.000 0.247 236 D C -0.670 175.639 176.300 0.015 0.000 1.027 236 D CA -0.433 53.572 54.000 0.008 0.000 0.861 236 D CB 2.754 43.562 40.800 0.014 0.000 1.202 236 D HN -0.012 nan 8.370 nan 0.000 0.453 237 L N 2.903 124.142 121.223 0.028 0.000 2.265 237 L HA 0.375 4.716 4.340 0.002 0.000 0.288 237 L C -1.154 175.737 176.870 0.034 0.000 1.058 237 L CA -0.285 54.576 54.840 0.035 0.000 0.809 237 L CB 0.761 42.852 42.059 0.054 0.000 1.179 237 L HN 0.272 nan 8.230 nan 0.000 0.429 238 L N 5.775 127.016 121.223 0.030 0.000 2.287 238 L HA 0.777 5.118 4.340 0.002 0.000 0.287 238 L C -0.564 176.323 176.870 0.028 0.000 1.022 238 L CA -0.458 54.400 54.840 0.030 0.000 0.814 238 L CB 1.354 43.429 42.059 0.026 0.000 1.217 238 L HN 0.863 nan 8.230 nan 0.000 0.420 239 A N 7.020 129.859 122.820 0.031 0.000 2.317 239 A HA 0.823 5.144 4.320 0.002 0.000 0.327 239 A C -0.895 176.703 177.584 0.024 0.000 1.178 239 A CA -0.567 51.486 52.037 0.027 0.000 0.817 239 A CB 1.273 20.291 19.000 0.030 0.000 1.189 239 A HN 0.788 nan 8.150 nan 0.000 0.489 240 L N -0.291 120.938 121.223 0.009 0.000 2.671 240 L HA 0.929 5.270 4.340 0.002 0.000 0.259 240 L C 0.029 176.884 176.870 -0.025 0.000 1.021 240 L CA -0.992 53.845 54.840 -0.004 0.000 0.871 240 L CB 1.496 43.552 42.059 -0.006 0.000 1.472 240 L HN 0.771 nan 8.230 nan 0.000 0.410 241 G N 0.524 109.292 108.800 -0.052 0.000 2.403 241 G HA2 0.570 4.531 3.960 0.002 0.000 0.259 241 G HA3 0.570 4.531 3.960 0.002 0.000 0.259 241 G C 0.089 174.955 174.900 -0.057 0.000 1.244 241 G CA 0.020 45.079 45.100 -0.068 0.000 0.849 241 G HN 1.031 nan 8.290 nan 0.000 0.532 242 A N 4.205 126.996 122.820 -0.049 0.000 2.445 242 A HA 0.552 4.873 4.320 0.002 0.000 0.242 242 A C -1.408 176.148 177.584 -0.047 0.000 1.075 242 A CA -0.927 51.086 52.037 -0.041 0.000 0.777 242 A CB 0.069 19.049 19.000 -0.034 0.000 1.013 242 A HN 0.619 nan 8.150 nan 0.000 0.493 243 P HA 0.200 nan 4.420 nan 0.000 0.268 243 P C 0.707 177.983 177.300 -0.040 0.000 1.205 243 P CA 0.408 63.483 63.100 -0.041 0.000 0.771 243 P CB 0.791 32.470 31.700 -0.034 0.000 0.858 244 V N 2.013 121.902 119.914 -0.041 0.000 3.041 244 V HA -0.014 4.106 4.120 0.002 0.000 0.260 244 V C 1.347 177.423 176.094 -0.031 0.000 1.105 244 V CA 1.705 63.983 62.300 -0.037 0.000 1.125 244 V CB -0.853 30.947 31.823 -0.039 0.000 0.730 244 V HN 0.640 nan 8.190 nan 0.000 0.479 252 T N 1.846 116.390 114.554 -0.017 0.000 2.635 252 T HA -0.115 4.236 4.350 0.002 0.000 0.267 252 T C 2.253 176.944 174.700 -0.015 0.000 1.040 252 T CA 2.412 64.505 62.100 -0.013 0.000 1.156 252 T CB -1.137 67.725 68.868 -0.010 0.000 0.863 252 T HN 1.085 nan 8.240 nan 0.000 0.430 253 A N 1.641 124.447 122.820 -0.022 0.000 1.865 253 A HA -0.196 4.125 4.320 0.002 0.000 0.217 253 A C 2.291 179.864 177.584 -0.019 0.000 1.191 253 A CA 1.793 53.816 52.037 -0.023 0.000 0.623 253 A CB -0.638 18.343 19.000 -0.032 0.000 0.826 253 A HN 0.553 nan 8.150 nan 0.000 0.444 254 E N -0.626 119.562 120.200 -0.020 0.000 2.038 254 E HA -0.209 4.142 4.350 0.002 0.000 0.195 254 E C 2.382 178.973 176.600 -0.016 0.000 1.000 254 E CA 1.098 57.487 56.400 -0.019 0.000 0.803 254 E CB -0.282 29.406 29.700 -0.020 0.000 0.750 254 E HN 0.486 nan 8.360 nan 0.000 0.448 255 R N 0.464 120.956 120.500 -0.015 0.000 2.096 255 R HA -0.159 4.182 4.340 0.002 0.000 0.240 255 R C 2.502 178.796 176.300 -0.010 0.000 1.139 255 R CA 1.429 57.521 56.100 -0.013 0.000 0.952 255 R CB -0.666 29.626 30.300 -0.014 0.000 0.854 255 R HN 0.097 nan 8.270 nan 0.000 0.436 256 V N 1.488 121.398 119.914 -0.007 0.000 2.295 256 V HA -0.239 3.881 4.120 0.002 0.000 0.246 256 V C 2.369 178.461 176.094 -0.003 0.000 1.049 256 V CA 1.778 64.077 62.300 -0.002 0.000 1.024 256 V CB -0.432 31.393 31.823 0.003 0.000 0.648 256 V HN 0.287 nan 8.190 nan 0.000 0.447 257 I N 0.330 120.895 120.570 -0.007 0.000 2.361 257 I HA -0.265 3.906 4.170 0.002 0.000 0.251 257 I C 2.963 179.075 176.117 -0.009 0.000 1.133 257 I CA 1.827 63.122 61.300 -0.008 0.000 1.413 257 I CB -0.526 37.467 38.000 -0.012 0.000 1.073 257 I HN 0.360 nan 8.210 nan 0.000 0.424 258 R N 0.669 121.163 120.500 -0.010 0.000 2.236 258 R HA 0.000 4.341 4.340 0.002 0.000 0.208 258 R C 1.417 177.712 176.300 -0.009 0.000 1.036 258 R CA 1.622 57.716 56.100 -0.011 0.000 1.001 258 R CB -1.409 28.883 30.300 -0.013 0.000 0.896 258 R HN 0.537 nan 8.270 nan 0.000 0.464 259 N N -0.772 117.924 118.700 -0.007 0.000 2.171 259 N HA 0.321 5.062 4.740 0.002 0.000 0.212 259 N C 0.020 175.528 175.510 -0.003 0.000 1.184 259 N CA 0.318 53.364 53.050 -0.006 0.000 0.888 259 N CB 1.077 39.560 38.487 -0.007 0.000 1.038 259 N HN 0.526 nan 8.380 nan 0.000 0.517 260 A N 0.802 123.621 122.820 -0.001 0.000 2.566 260 A HA 0.277 4.598 4.320 0.002 0.000 0.245 260 A C 1.232 178.816 177.584 -0.000 0.000 1.056 260 A CA 0.656 52.694 52.037 0.001 0.000 0.757 260 A CB -0.014 18.987 19.000 0.003 0.000 0.979 260 A HN 0.458 nan 8.150 nan 0.000 0.508 261 Q N 1.898 121.698 119.800 0.001 0.000 2.356 261 Q HA 0.434 4.775 4.340 0.002 0.000 0.205 261 Q C 0.827 176.824 176.000 -0.004 0.000 0.901 261 Q CA 1.087 56.889 55.803 -0.002 0.000 0.938 261 Q CB 0.114 28.851 28.738 -0.002 0.000 1.081 261 Q HN 1.655 nan 8.270 nan 0.000 0.517 262 G N -0.364 108.435 108.800 -0.001 0.000 3.015 262 G HA2 0.625 4.586 3.960 0.002 0.000 0.281 262 G HA3 0.625 4.586 3.960 0.002 0.000 0.281 262 G C -3.077 171.824 174.900 0.002 0.000 1.386 262 G CA -1.873 43.225 45.100 -0.003 0.000 0.959 262 G HN 0.074 nan 8.290 nan 0.000 0.522 263 P HA 0.283 nan 4.420 nan 0.000 0.264 263 P C -0.525 176.786 177.300 0.017 0.000 1.193 263 P CA -0.082 63.025 63.100 0.012 0.000 0.763 263 P CB 1.140 32.850 31.700 0.018 0.000 0.810 264 V N 4.876 124.801 119.914 0.017 0.000 2.628 264 V HA 0.398 4.519 4.120 0.002 0.000 0.306 264 V C -0.199 175.907 176.094 0.020 0.000 1.045 264 V CA -0.682 61.628 62.300 0.017 0.000 0.905 264 V CB 1.920 33.749 31.823 0.010 0.000 0.997 264 V HN 0.320 nan 8.190 nan 0.000 0.436 265 L N 5.126 126.361 121.223 0.021 0.000 2.325 265 L HA 0.797 5.138 4.340 0.002 0.000 0.281 265 L C 0.153 177.029 176.870 0.011 0.000 1.004 265 L CA 0.331 55.184 54.840 0.021 0.000 0.823 265 L CB 1.735 43.812 42.059 0.030 0.000 1.236 265 L HN 0.898 nan 8.230 nan 0.000 0.415 266 T N 2.356 116.914 114.554 0.005 0.000 2.885 266 T HA 0.980 5.331 4.350 0.002 0.000 0.285 266 T C -0.489 174.205 174.700 -0.009 0.000 1.019 266 T CA -0.343 61.754 62.100 -0.005 0.000 1.010 266 T CB 1.868 70.730 68.868 -0.010 0.000 1.022 266 T HN 0.958 nan 8.240 nan 0.000 0.466 267 A N 2.424 125.232 122.820 -0.021 0.000 2.549 267 A HA 0.909 5.229 4.320 0.002 0.000 0.297 267 A C -0.411 177.147 177.584 -0.043 0.000 1.061 267 A CA -1.335 50.686 52.037 -0.027 0.000 0.690 267 A CB 1.580 20.563 19.000 -0.030 0.000 1.287 267 A HN 1.162 nan 8.150 nan 0.000 0.402 268 R N 0.000 120.475 120.500 -0.042 0.000 2.786 268 R HA 0.000 4.341 4.340 0.002 0.000 0.208 268 R CA 0.000 56.069 56.100 -0.051 0.000 0.921 268 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 268 R HN 0.000 nan 8.270 nan 0.000 0.535