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 1saz_1_A DATA FIRST_RESID 2 DATA SEQUENCE FRILTINPGS TSTKLSIFED ERXVKXQNFS HSPDELGRFQ KILDQLEFRE DATA SEQUENCE KIARQFVEET GYSLSSFSAF VSRGGLLDPI PGGVYLVDGL XIKTLKSGKN DATA SEQUENCE GEHASNLGAI IAHRFSSETG VPAYVVDPVV VDEXEDVARV SGHPNYQRKS DATA SEQUENCE IFHALNQKTV AKEVARXXNK RYEEXNLVVA HXGGGISIAA HRKGRVIDVN DATA SEQUENCE NALDGDGPFT PERSGTLPLT QLVDLCFSGK FTYEEXKKRI VGNGGLVAYL DATA SEQUENCE GTSDAREVVR RIKQGDEWAK RVYRAXAYQI AKWIGKXAAV LKGEVDFIVL DATA SEQUENCE TGGLAHEKEF LVPWITKRVS FIAPVLVFPG SNEEKALALS ALRVLRGEEK DATA SEQUENCE PKNYSEESRR WRERYDSYLD GILR 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.774 175.800 -0.043 0.000 0.967 2 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 2 F CB 0.000 38.991 39.000 -0.016 0.000 1.145 3 R N 3.965 124.495 120.500 0.050 0.000 2.255 3 R HA 0.856 5.198 4.340 0.003 0.000 0.326 3 R C -1.550 174.792 176.300 0.070 0.000 0.986 3 R CA -0.275 55.776 56.100 -0.081 0.000 0.847 3 R CB 0.763 30.797 30.300 -0.442 0.000 1.111 3 R HN 0.729 nan 8.270 nan 0.000 0.452 4 I N 4.625 125.339 120.570 0.240 0.000 2.646 4 I HA 0.357 4.529 4.170 0.003 0.000 0.299 4 I C -1.036 175.474 176.117 0.655 0.000 1.036 4 I CA -1.339 60.215 61.300 0.423 0.000 1.074 4 I CB 2.108 40.269 38.000 0.270 0.000 1.258 4 I HN 0.486 nan 8.210 nan 0.000 0.430 5 L N 4.881 126.541 121.223 0.728 0.000 2.333 5 L HA 0.585 4.927 4.340 0.003 0.000 0.280 5 L C -0.043 177.080 176.870 0.422 0.000 1.004 5 L CA 0.103 55.336 54.840 0.656 0.000 0.820 5 L CB 1.761 44.121 42.059 0.502 0.000 1.247 5 L HN 0.736 nan 8.230 nan 0.000 0.416 6 T N 3.210 117.971 114.554 0.345 0.000 2.794 6 T HA 0.708 5.060 4.350 0.003 0.000 0.280 6 T C -0.214 174.555 174.700 0.115 0.000 0.987 6 T CA -0.478 61.740 62.100 0.196 0.000 0.993 6 T CB 0.754 69.719 68.868 0.161 0.000 0.939 6 T HN 0.453 nan 8.240 nan 0.000 0.449 7 I N 3.451 124.049 120.570 0.046 0.000 2.389 7 I HA 0.437 4.610 4.170 0.003 0.000 0.288 7 I C -0.264 175.822 176.117 -0.052 0.000 0.999 7 I CA -0.835 60.446 61.300 -0.032 0.000 1.129 7 I CB 1.630 39.573 38.000 -0.095 0.000 1.288 7 I HN 0.639 nan 8.210 nan 0.000 0.444 8 N N 8.001 126.666 118.700 -0.057 0.000 2.727 8 N HA 0.413 5.155 4.740 0.003 0.000 0.252 8 N C -2.929 172.551 175.510 -0.049 0.000 1.283 8 N CA -1.789 51.228 53.050 -0.056 0.000 0.782 8 N CB 1.532 39.997 38.487 -0.036 0.000 1.199 8 N HN 0.133 nan 8.380 nan 0.000 0.520 9 P HA 0.336 nan 4.420 nan 0.000 0.287 9 P C -0.041 177.268 177.300 0.015 0.000 1.294 9 P CA -0.231 62.852 63.100 -0.027 0.000 0.776 9 P CB 1.373 33.038 31.700 -0.058 0.000 0.889 10 G N 1.129 109.955 108.800 0.043 0.000 2.597 10 G HA2 0.314 4.276 3.960 0.003 0.000 0.317 10 G HA3 0.314 4.276 3.960 0.003 0.000 0.317 10 G C 0.876 175.825 174.900 0.082 0.000 1.230 10 G CA -0.492 44.653 45.100 0.074 0.000 0.996 10 G HN 0.279 nan 8.290 nan 0.000 0.490 11 S N -0.603 115.132 115.700 0.058 0.000 2.368 11 S HA -0.202 4.270 4.470 0.003 0.000 0.226 11 S C 2.297 176.933 174.600 0.060 0.000 1.044 11 S CA 2.280 60.483 58.200 0.004 0.000 1.062 11 S CB -0.336 62.842 63.200 -0.037 0.000 0.931 11 S HN 0.956 nan 8.310 nan 0.000 0.440 12 T N -1.656 112.938 114.554 0.067 0.000 3.040 12 T HA 0.413 4.765 4.350 0.003 0.000 0.266 12 T C 0.291 175.016 174.700 0.042 0.000 1.005 12 T CA 0.209 62.364 62.100 0.092 0.000 0.906 12 T CB 0.191 69.094 68.868 0.059 0.000 1.082 12 T HN 0.410 nan 8.240 nan 0.000 0.531 13 S N -0.007 115.693 115.700 0.001 0.000 2.671 13 S HA 0.733 5.205 4.470 0.003 0.000 0.277 13 S C -1.228 173.323 174.600 -0.082 0.000 1.165 13 S CA -0.695 57.404 58.200 -0.168 0.000 0.822 13 S CB 1.908 65.043 63.200 -0.108 0.000 1.150 13 S HN 0.092 nan 8.310 nan 0.000 0.479 14 T N 1.422 115.911 114.554 -0.108 0.000 2.949 14 T HA 0.499 4.851 4.350 0.003 0.000 0.300 14 T C -1.270 173.460 174.700 0.051 0.000 0.988 14 T CA -0.640 61.468 62.100 0.015 0.000 0.993 14 T CB 1.142 70.058 68.868 0.080 0.000 0.984 14 T HN 0.581 nan 8.240 nan 0.000 0.442 15 K N 3.320 123.720 120.400 -0.001 0.000 2.244 15 K HA 0.736 5.058 4.320 0.003 0.000 0.260 15 K C -0.954 175.605 176.600 -0.069 0.000 0.951 15 K CA -0.715 55.561 56.287 -0.019 0.000 0.826 15 K CB 1.639 34.128 32.500 -0.019 0.000 1.108 15 K HN 0.425 nan 8.250 nan 0.000 0.433 16 L N 1.365 122.481 121.223 -0.178 0.000 2.388 16 L HA 0.552 4.894 4.340 0.003 0.000 0.264 16 L C -0.428 176.288 176.870 -0.257 0.000 0.998 16 L CA -0.783 53.869 54.840 -0.313 0.000 0.817 16 L CB 2.222 43.850 42.059 -0.718 0.000 1.338 16 L HN 0.770 nan 8.230 nan 0.000 0.414 17 S N 1.257 117.024 115.700 0.113 0.000 2.570 17 S HA 0.749 5.221 4.470 0.003 0.000 0.270 17 S C -1.233 173.719 174.600 0.587 0.000 1.149 17 S CA -0.785 57.646 58.200 0.386 0.000 0.837 17 S CB 1.908 65.325 63.200 0.363 0.000 1.124 17 S HN 0.471 nan 8.310 nan 0.000 0.465 18 I N 1.767 122.647 120.570 0.516 0.000 2.436 18 I HA 0.508 4.680 4.170 0.003 0.000 0.289 18 I C -1.515 174.762 176.117 0.267 0.000 1.010 18 I CA -0.517 61.078 61.300 0.492 0.000 1.098 18 I CB 1.523 39.779 38.000 0.427 0.000 1.266 18 I HN 0.561 nan 8.210 nan 0.000 0.434 19 F N 3.851 123.924 119.950 0.204 0.000 2.495 19 F HA 0.395 4.924 4.527 0.003 0.000 0.327 19 F C 0.306 176.154 175.800 0.080 0.000 1.103 19 F CA -0.634 57.443 58.000 0.128 0.000 0.949 19 F CB 1.769 40.838 39.000 0.115 0.000 1.142 19 F HN 0.348 nan 8.300 nan 0.000 0.457 20 E N 3.390 123.697 120.200 0.179 0.000 2.173 20 E HA 0.264 4.616 4.350 0.003 0.000 0.249 20 E C -0.781 175.908 176.600 0.147 0.000 0.923 20 E CA -0.223 56.237 56.400 0.100 0.000 0.754 20 E CB 0.614 30.320 29.700 0.011 0.000 1.177 20 E HN 0.628 nan 8.360 nan 0.000 0.430 21 D N 1.710 122.229 120.400 0.198 0.000 4.235 21 D HA -0.252 4.391 4.640 0.003 0.000 0.139 21 D C 0.437 176.874 176.300 0.228 0.000 0.834 21 D CA 1.447 55.564 54.000 0.196 0.000 1.081 21 D CB -0.278 40.607 40.800 0.142 0.000 0.567 21 D HN 0.556 nan 8.370 nan 0.000 0.575 22 E N 0.999 121.316 120.200 0.195 0.000 2.463 22 E HA 0.151 4.503 4.350 0.003 0.000 0.193 22 E C 0.595 177.379 176.600 0.307 0.000 1.041 22 E CA 0.105 56.648 56.400 0.239 0.000 0.879 22 E CB 0.615 30.394 29.700 0.132 0.000 0.997 22 E HN 0.176 nan 8.360 nan 0.000 0.478 29 N N 3.508 122.000 118.700 -0.347 0.000 2.422 29 N HA 0.341 5.083 4.740 0.003 0.000 0.266 29 N C -1.555 173.715 175.510 -0.400 0.000 1.007 29 N CA 0.006 52.908 53.050 -0.246 0.000 0.941 29 N CB 0.459 38.858 38.487 -0.147 0.000 1.115 29 N HN 0.412 nan 8.380 nan 0.000 0.492 30 F N 2.031 121.886 119.950 -0.159 0.000 2.291 30 F HA 0.204 4.733 4.527 0.004 0.000 0.368 30 F C 1.011 176.552 175.800 -0.433 0.000 1.085 30 F CA -0.765 57.132 58.000 -0.172 0.000 1.165 30 F CB 0.433 39.388 39.000 -0.075 0.000 1.429 30 F HN 0.259 nan 8.300 nan 0.000 0.503 31 S N 1.920 117.515 115.700 -0.175 0.000 2.572 31 S HA 0.296 4.768 4.470 0.003 0.000 0.279 31 S C -0.576 173.923 174.600 -0.169 0.000 1.341 31 S CA -0.563 57.505 58.200 -0.219 0.000 1.043 31 S CB 0.519 63.678 63.200 -0.069 0.000 0.887 31 S HN 0.454 nan 8.310 nan 0.000 0.516 32 H N 1.143 120.303 119.070 0.150 0.000 2.646 32 H HA 0.439 4.997 4.556 0.004 0.000 0.328 32 H C -0.010 175.388 175.328 0.116 0.000 0.998 32 H CA -0.736 55.422 56.048 0.183 0.000 1.225 32 H CB 1.193 31.105 29.762 0.251 0.000 1.457 32 H HN 0.836 nan 8.280 nan 0.000 0.505 33 S N 2.854 118.679 115.700 0.207 0.000 2.576 33 S HA 0.111 4.583 4.470 0.003 0.000 0.276 33 S C -1.671 172.990 174.600 0.101 0.000 1.339 33 S CA -1.009 57.263 58.200 0.119 0.000 1.039 33 S CB 1.612 64.863 63.200 0.086 0.000 0.902 33 S HN 0.256 nan 8.310 nan 0.000 0.516 34 P HA -0.157 nan 4.420 nan 0.000 0.217 34 P C 0.825 178.146 177.300 0.035 0.000 1.151 34 P CA 1.429 64.560 63.100 0.052 0.000 0.849 34 P CB 0.011 31.732 31.700 0.034 0.000 0.787 35 D N -0.490 119.924 120.400 0.024 0.000 2.081 35 D HA -0.194 4.448 4.640 0.003 0.000 0.194 35 D C 1.898 178.184 176.300 -0.022 0.000 0.986 35 D CA 1.134 55.132 54.000 -0.004 0.000 0.837 35 D CB -0.825 39.972 40.800 -0.005 0.000 0.985 35 D HN 0.310 nan 8.370 nan 0.000 0.448 36 E N 0.146 120.341 120.200 -0.009 0.000 2.219 36 E HA -0.201 4.151 4.350 0.003 0.000 0.198 36 E C 2.085 178.661 176.600 -0.041 0.000 0.998 36 E CA 0.608 56.975 56.400 -0.055 0.000 0.818 36 E CB 0.026 29.726 29.700 0.000 0.000 0.741 36 E HN 0.055 nan 8.360 nan 0.000 0.477 37 L N -0.415 120.840 121.223 0.054 0.000 2.168 37 L HA 0.165 4.507 4.340 0.003 0.000 0.203 37 L C 2.217 179.184 176.870 0.161 0.000 1.078 37 L CA 1.647 56.570 54.840 0.138 0.000 0.780 37 L CB -0.464 41.677 42.059 0.135 0.000 0.939 37 L HN 0.159 nan 8.230 nan 0.000 0.451 38 G N -1.099 107.735 108.800 0.057 0.000 2.708 38 G HA2 -0.234 3.728 3.960 0.003 0.000 0.210 38 G HA3 -0.234 3.728 3.960 0.003 0.000 0.210 38 G C 1.613 176.485 174.900 -0.047 0.000 1.141 38 G CA 0.165 45.279 45.100 0.023 0.000 0.788 38 G HN 0.290 nan 8.290 nan 0.000 0.531 39 R N -0.546 119.866 120.500 -0.146 0.000 2.339 39 R HA 0.108 4.451 4.340 0.003 0.000 0.199 39 R C -0.522 175.379 176.300 -0.664 0.000 1.018 39 R CA 0.102 55.940 56.100 -0.437 0.000 1.036 39 R CB -0.143 29.764 30.300 -0.655 0.000 0.899 39 R HN 0.274 nan 8.270 nan 0.000 0.473 40 F N -0.261 119.638 119.950 -0.085 0.000 2.507 40 F HA 0.297 4.827 4.527 0.003 0.000 0.325 40 F C 1.044 176.818 175.800 -0.043 0.000 1.116 40 F CA -1.033 56.930 58.000 -0.061 0.000 0.930 40 F CB 1.866 40.833 39.000 -0.056 0.000 1.146 40 F HN -0.265 nan 8.300 nan 0.000 0.447 41 Q N 1.520 121.387 119.800 0.112 0.000 1.941 41 Q HA -0.007 4.335 4.340 0.003 0.000 0.201 41 Q C 0.426 176.464 176.000 0.063 0.000 0.982 41 Q CA 1.304 57.142 55.803 0.058 0.000 0.839 41 Q CB -0.008 28.748 28.738 0.031 0.000 0.904 41 Q HN 0.460 nan 8.270 nan 0.000 0.427 42 K N 0.532 120.973 120.400 0.069 0.000 2.123 42 K HA 0.300 4.622 4.320 0.003 0.000 0.248 42 K C 1.688 178.310 176.600 0.036 0.000 0.969 42 K CA -0.380 55.930 56.287 0.039 0.000 0.882 42 K CB 1.131 33.646 32.500 0.024 0.000 1.080 42 K HN 0.027 nan 8.250 nan 0.000 0.441 43 I N 1.134 121.705 120.570 0.001 0.000 2.361 43 I HA -0.276 3.896 4.170 0.003 0.000 0.251 43 I C 2.104 178.186 176.117 -0.059 0.000 1.133 43 I CA 0.848 62.129 61.300 -0.031 0.000 1.413 43 I CB -0.158 37.822 38.000 -0.033 0.000 1.073 43 I HN 0.408 nan 8.210 nan 0.000 0.424 44 L N 0.918 122.120 121.223 -0.034 0.000 2.187 44 L HA -0.229 4.114 4.340 0.003 0.000 0.213 44 L C 1.838 178.680 176.870 -0.046 0.000 1.100 44 L CA 1.894 56.708 54.840 -0.042 0.000 0.765 44 L CB -0.813 41.233 42.059 -0.022 0.000 0.904 44 L HN 0.217 nan 8.230 nan 0.000 0.437 45 D N -0.746 119.650 120.400 -0.006 0.000 2.309 45 D HA -0.188 4.454 4.640 0.003 0.000 0.212 45 D C 1.818 178.038 176.300 -0.133 0.000 0.968 45 D CA 0.841 54.883 54.000 0.071 0.000 0.882 45 D CB 0.044 41.011 40.800 0.279 0.000 0.918 45 D HN 0.603 nan 8.370 nan 0.000 0.503 46 Q N -0.033 119.506 119.800 -0.435 0.000 2.451 46 Q HA -0.009 4.333 4.340 0.003 0.000 0.206 46 Q C 1.975 177.794 176.000 -0.303 0.000 0.947 46 Q CA -0.224 55.133 55.803 -0.743 0.000 0.937 46 Q CB 0.146 28.534 28.738 -0.585 0.000 1.025 46 Q HN 0.144 nan 8.270 nan 0.000 0.511 47 L N 1.687 122.801 121.223 -0.182 0.000 1.991 47 L HA -0.290 4.052 4.340 0.003 0.000 0.221 47 L C 2.084 178.892 176.870 -0.104 0.000 1.079 47 L CA 2.268 57.030 54.840 -0.130 0.000 0.778 47 L CB -0.517 41.492 42.059 -0.083 0.000 0.893 47 L HN 0.109 nan 8.230 nan 0.000 0.437 48 E N -1.289 118.892 120.200 -0.032 0.000 2.152 48 E HA -0.226 4.126 4.350 0.003 0.000 0.192 48 E C 1.968 178.588 176.600 0.034 0.000 0.983 48 E CA 1.100 57.506 56.400 0.010 0.000 0.818 48 E CB -0.512 29.225 29.700 0.061 0.000 0.758 48 E HN 0.554 nan 8.360 nan 0.000 0.467 49 F N 1.277 121.161 119.950 -0.110 0.000 2.102 49 F HA -0.072 4.457 4.527 0.003 0.000 0.298 49 F C 1.829 177.532 175.800 -0.162 0.000 1.105 49 F CA 1.624 59.559 58.000 -0.109 0.000 1.239 49 F CB -0.182 38.713 39.000 -0.175 0.000 0.991 49 F HN -0.065 nan 8.300 nan 0.000 0.474 50 R N 0.236 120.346 120.500 -0.650 0.000 2.115 50 R HA -0.115 4.227 4.340 0.003 0.000 0.226 50 R C 2.247 178.307 176.300 -0.400 0.000 1.100 50 R CA 1.216 56.898 56.100 -0.697 0.000 0.980 50 R CB -0.756 29.258 30.300 -0.477 0.000 0.875 50 R HN 0.479 nan 8.270 nan 0.000 0.445 51 E N 1.434 121.484 120.200 -0.250 0.000 2.110 51 E HA -0.193 4.159 4.350 0.003 0.000 0.193 51 E C 1.972 178.533 176.600 -0.065 0.000 0.988 51 E CA 1.005 57.329 56.400 -0.126 0.000 0.804 51 E CB 0.158 29.818 29.700 -0.066 0.000 0.745 51 E HN 0.027 nan 8.360 nan 0.000 0.458 52 K N 0.762 121.096 120.400 -0.110 0.000 2.097 52 K HA -0.132 4.191 4.320 0.003 0.000 0.206 52 K C 2.086 178.605 176.600 -0.134 0.000 1.049 52 K CA 1.014 57.256 56.287 -0.076 0.000 0.933 52 K CB -0.189 32.297 32.500 -0.024 0.000 0.717 52 K HN 0.287 nan 8.250 nan 0.000 0.442 53 I N 0.458 120.858 120.570 -0.284 0.000 2.353 53 I HA -0.213 3.960 4.170 0.003 0.000 0.248 53 I C 2.406 178.321 176.117 -0.336 0.000 1.119 53 I CA 0.900 61.946 61.300 -0.425 0.000 1.417 53 I CB -0.306 37.269 38.000 -0.708 0.000 1.078 53 I HN 0.081 nan 8.210 nan 0.000 0.421 54 A N 1.048 123.758 122.820 -0.183 0.000 1.872 54 A HA -0.152 4.170 4.320 0.003 0.000 0.214 54 A C 2.394 180.047 177.584 0.115 0.000 1.187 54 A CA 1.173 53.228 52.037 0.030 0.000 0.614 54 A CB -0.488 18.595 19.000 0.138 0.000 0.826 54 A HN 0.267 nan 8.150 nan 0.000 0.442 55 R N -0.850 119.676 120.500 0.044 0.000 2.096 55 R HA -0.163 4.179 4.340 0.003 0.000 0.235 55 R C 2.473 178.739 176.300 -0.055 0.000 1.127 55 R CA 1.664 57.700 56.100 -0.107 0.000 0.968 55 R CB -0.267 29.967 30.300 -0.109 0.000 0.861 55 R HN 0.703 nan 8.270 nan 0.000 0.440 56 Q N -0.368 119.421 119.800 -0.017 0.000 2.079 56 Q HA -0.158 4.184 4.340 0.003 0.000 0.200 56 Q C 1.775 177.821 176.000 0.076 0.000 0.974 56 Q CA 1.304 57.113 55.803 0.011 0.000 0.840 56 Q CB -0.062 28.676 28.738 -0.001 0.000 0.898 56 Q HN 0.243 nan 8.270 nan 0.000 0.430 57 F N -0.031 119.900 119.950 -0.032 0.000 2.126 57 F HA -0.217 4.312 4.527 0.003 0.000 0.299 57 F C 1.728 177.574 175.800 0.076 0.000 1.096 57 F CA 1.292 59.337 58.000 0.076 0.000 1.255 57 F CB -0.222 38.837 39.000 0.098 0.000 0.997 57 F HN -0.123 nan 8.300 nan 0.000 0.479 58 V N -0.102 119.806 119.914 -0.010 0.000 2.407 58 V HA -0.192 3.930 4.120 0.003 0.000 0.245 58 V C 2.248 178.292 176.094 -0.083 0.000 1.041 58 V CA 1.712 63.974 62.300 -0.064 0.000 1.040 58 V CB -0.736 31.091 31.823 0.006 0.000 0.671 58 V HN 0.241 nan 8.190 nan 0.000 0.455 59 E N 1.589 121.751 120.200 -0.065 0.000 2.055 59 E HA -0.274 4.078 4.350 0.003 0.000 0.209 59 E C 1.677 178.230 176.600 -0.078 0.000 1.036 59 E CA 1.912 58.278 56.400 -0.058 0.000 0.849 59 E CB -0.314 29.360 29.700 -0.042 0.000 0.767 59 E HN 0.699 nan 8.360 nan 0.000 0.461 60 E N -0.672 119.476 120.200 -0.088 0.000 2.379 60 E HA 0.012 4.364 4.350 0.003 0.000 0.209 60 E C 0.181 176.667 176.600 -0.190 0.000 1.284 60 E CA 0.371 56.709 56.400 -0.103 0.000 1.333 60 E CB 0.079 29.748 29.700 -0.052 0.000 1.307 60 E HN 0.216 nan 8.360 nan 0.000 0.441 61 T N -1.506 112.899 114.554 -0.249 0.000 2.954 61 T HA 0.181 4.533 4.350 0.003 0.000 0.252 61 T C 1.411 175.800 174.700 -0.518 0.000 0.983 61 T CA 0.289 62.124 62.100 -0.442 0.000 0.941 61 T CB 0.992 69.552 68.868 -0.513 0.000 1.141 61 T HN 0.417 nan 8.240 nan 0.000 0.500 62 G N 1.005 109.655 108.800 -0.250 0.000 2.241 62 G HA2 -0.240 3.722 3.960 0.003 0.000 0.244 62 G HA3 -0.240 3.722 3.960 0.003 0.000 0.244 62 G C 0.095 175.037 174.900 0.070 0.000 0.998 62 G CA -0.222 44.808 45.100 -0.117 0.000 0.621 62 G HN 0.590 nan 8.290 nan 0.000 0.519 63 Y N 1.805 122.111 120.300 0.010 0.000 2.300 63 Y HA 0.497 5.049 4.550 0.003 0.000 0.328 63 Y C 1.141 177.101 175.900 0.100 0.000 1.270 63 Y CA -0.356 57.775 58.100 0.052 0.000 1.352 63 Y CB 1.341 39.841 38.460 0.067 0.000 1.286 63 Y HN 0.342 nan 8.280 nan 0.000 0.536 64 S N 1.092 116.971 115.700 0.298 0.000 2.537 64 S HA 0.350 4.823 4.470 0.003 0.000 0.301 64 S C 0.366 175.144 174.600 0.297 0.000 1.092 64 S CA -0.938 57.380 58.200 0.197 0.000 1.048 64 S CB 1.301 64.570 63.200 0.115 0.000 1.053 64 S HN 0.772 nan 8.310 nan 0.000 0.501 65 L N 1.756 123.061 121.223 0.137 0.000 2.351 65 L HA -0.115 4.227 4.340 0.003 0.000 0.220 65 L C 2.472 179.556 176.870 0.357 0.000 1.127 65 L CA 1.393 56.308 54.840 0.125 0.000 0.786 65 L CB -0.705 41.223 42.059 -0.220 0.000 0.914 65 L HN 0.964 nan 8.230 nan 0.000 0.443 66 S N -2.164 113.684 115.700 0.248 0.000 2.558 66 S HA -0.033 4.439 4.470 0.003 0.000 0.217 66 S C 1.790 176.501 174.600 0.184 0.000 0.975 66 S CA 0.351 58.673 58.200 0.203 0.000 0.912 66 S CB -0.017 63.250 63.200 0.112 0.000 0.776 66 S HN 0.466 nan 8.310 nan 0.000 0.526 67 S N -0.011 115.828 115.700 0.231 0.000 2.593 67 S HA 0.343 4.815 4.470 0.003 0.000 0.217 67 S C 0.102 174.710 174.600 0.014 0.000 0.966 67 S CA -0.641 57.595 58.200 0.061 0.000 0.914 67 S CB -0.619 62.547 63.200 -0.056 0.000 0.776 67 S HN 0.352 nan 8.310 nan 0.000 0.523 68 F N 2.026 121.991 119.950 0.025 0.000 2.378 68 F HA 0.467 4.996 4.527 0.003 0.000 0.319 68 F C 1.650 177.399 175.800 -0.085 0.000 1.155 68 F CA -0.640 57.357 58.000 -0.004 0.000 1.157 68 F CB 1.157 40.192 39.000 0.059 0.000 1.252 68 F HN -0.019 nan 8.300 nan 0.000 0.550 69 S N 0.046 115.815 115.700 0.115 0.000 2.497 69 S HA 0.576 5.048 4.470 0.003 0.000 0.218 69 S C 0.106 174.710 174.600 0.006 0.000 1.023 69 S CA 0.321 58.586 58.200 0.108 0.000 0.913 69 S CB 0.346 63.733 63.200 0.313 0.000 0.800 69 S HN 0.679 nan 8.310 nan 0.000 0.505 70 A N 0.801 123.579 122.820 -0.070 0.000 2.608 70 A HA 0.726 5.048 4.320 0.003 0.000 0.292 70 A C -1.988 175.476 177.584 -0.200 0.000 1.066 70 A CA -0.742 51.208 52.037 -0.146 0.000 0.676 70 A CB 0.660 19.762 19.000 0.171 0.000 1.277 70 A HN 0.222 nan 8.150 nan 0.000 0.413 71 F N 0.860 120.945 119.950 0.225 0.000 2.493 71 F HA 0.596 5.125 4.527 0.003 0.000 0.329 71 F C -0.122 175.773 175.800 0.159 0.000 1.126 71 F CA -0.959 57.138 58.000 0.161 0.000 0.937 71 F CB 2.485 41.539 39.000 0.090 0.000 1.146 71 F HN 0.356 nan 8.300 nan 0.000 0.442 72 V N 1.589 121.682 119.914 0.298 0.000 2.540 72 V HA 0.635 4.757 4.120 0.003 0.000 0.302 72 V C -0.433 175.719 176.094 0.098 0.000 1.035 72 V CA -0.627 61.787 62.300 0.190 0.000 0.873 72 V CB 1.501 33.397 31.823 0.122 0.000 0.992 72 V HN 0.782 nan 8.190 nan 0.000 0.428 73 S N 3.179 118.909 115.700 0.049 0.000 2.599 73 S HA 0.642 5.114 4.470 0.003 0.000 0.294 73 S C -0.318 174.249 174.600 -0.055 0.000 1.094 73 S CA -0.881 57.305 58.200 -0.023 0.000 0.931 73 S CB 1.836 64.995 63.200 -0.069 0.000 1.093 73 S HN 0.891 nan 8.310 nan 0.000 0.488 74 R N 1.530 121.976 120.500 -0.090 0.000 2.590 74 R HA 0.414 4.757 4.340 0.003 0.000 0.274 74 R C 0.894 177.098 176.300 -0.160 0.000 1.061 74 R CA 0.275 56.298 56.100 -0.129 0.000 1.081 74 R CB -0.115 30.099 30.300 -0.144 0.000 0.984 74 R HN 0.750 nan 8.270 nan 0.000 0.448 75 G N 1.200 109.888 108.800 -0.186 0.000 2.590 75 G HA2 0.382 4.344 3.960 0.003 0.000 0.276 75 G HA3 0.382 4.344 3.960 0.003 0.000 0.276 75 G C -0.182 174.559 174.900 -0.265 0.000 1.337 75 G CA -0.093 44.873 45.100 -0.223 0.000 1.030 75 G HN 0.798 nan 8.290 nan 0.000 0.534 76 G N -2.395 106.233 108.800 -0.287 0.000 2.815 76 G HA2 0.433 4.395 3.960 0.003 0.000 0.305 76 G HA3 0.433 4.395 3.960 0.003 0.000 0.305 76 G C -0.670 174.066 174.900 -0.273 0.000 1.277 76 G CA -0.986 43.934 45.100 -0.301 0.000 0.795 76 G HN 0.594 nan 8.290 nan 0.000 0.528 77 L N 1.805 122.895 121.223 -0.221 0.000 2.416 77 L HA 0.271 4.614 4.340 0.003 0.000 0.243 77 L C 0.137 176.909 176.870 -0.163 0.000 1.373 77 L CA -0.018 54.724 54.840 -0.165 0.000 1.227 77 L CB -0.984 41.019 42.059 -0.092 0.000 1.428 77 L HN 0.118 nan 8.230 nan 0.000 0.425 78 L N -0.481 120.615 121.223 -0.211 0.000 2.469 78 L HA 0.318 4.660 4.340 0.003 0.000 0.253 78 L C 0.561 177.357 176.870 -0.124 0.000 1.143 78 L CA -0.884 53.838 54.840 -0.196 0.000 0.804 78 L CB 0.581 42.430 42.059 -0.351 0.000 1.214 78 L HN 0.281 nan 8.230 nan 0.000 0.476 79 D N 0.121 120.515 120.400 -0.011 0.000 2.357 79 D HA 0.165 4.808 4.640 0.003 0.000 0.242 79 D C -2.230 173.891 176.300 -0.297 0.000 1.153 79 D CA -0.902 53.031 54.000 -0.112 0.000 0.918 79 D CB 0.432 41.209 40.800 -0.038 0.000 1.181 79 D HN 0.187 nan 8.370 nan 0.000 0.435 80 P HA 0.043 nan 4.420 nan 0.000 0.263 80 P C -0.546 176.097 177.300 -1.094 0.000 1.175 80 P CA 0.631 63.071 63.100 -1.101 0.000 0.761 80 P CB 0.316 30.724 31.700 -2.153 0.000 0.794 81 I N -0.180 119.945 120.570 -0.742 0.000 3.004 81 I HA 0.641 4.813 4.170 0.003 0.000 0.305 81 I C -3.078 172.986 176.117 -0.088 0.000 1.312 81 I CA -3.427 57.661 61.300 -0.354 0.000 0.992 81 I CB 2.426 40.282 38.000 -0.240 0.000 1.282 81 I HN 0.022 nan 8.210 nan 0.000 0.449 82 P HA 0.243 nan 4.420 nan 0.000 0.274 82 P C 0.043 177.496 177.300 0.255 0.000 1.256 82 P CA -0.016 63.221 63.100 0.227 0.000 0.795 82 P CB 0.573 32.423 31.700 0.251 0.000 1.038 83 G N -0.609 108.312 108.800 0.202 0.000 2.667 83 G HA2 0.490 4.452 3.960 0.003 0.000 0.250 83 G HA3 0.490 4.452 3.960 0.003 0.000 0.250 83 G C 0.060 175.071 174.900 0.186 0.000 1.212 83 G CA 0.243 45.456 45.100 0.188 0.000 0.874 83 G HN 0.803 nan 8.290 nan 0.000 0.561 84 G N -2.449 106.433 108.800 0.138 0.000 2.334 84 G HA2 0.330 4.292 3.960 0.003 0.000 0.315 84 G HA3 0.330 4.292 3.960 0.003 0.000 0.315 84 G C -1.444 173.450 174.900 -0.009 0.000 1.284 84 G CA -0.229 44.863 45.100 -0.013 0.000 0.985 84 G HN 1.264 nan 8.290 nan 0.000 0.504 85 V N 1.156 120.971 119.914 -0.165 0.000 2.347 85 V HA 0.603 4.725 4.120 0.003 0.000 0.280 85 V C -0.737 175.281 176.094 -0.127 0.000 1.021 85 V CA -0.539 61.714 62.300 -0.077 0.000 0.847 85 V CB 0.680 32.400 31.823 -0.173 0.000 0.990 85 V HN 0.582 nan 8.190 nan 0.000 0.444 86 Y N 3.932 124.293 120.300 0.100 0.000 2.387 86 Y HA 0.573 5.125 4.550 0.003 0.000 0.330 86 Y C 0.196 176.227 175.900 0.218 0.000 1.133 86 Y CA -0.896 57.292 58.100 0.146 0.000 1.152 86 Y CB 1.446 39.969 38.460 0.105 0.000 1.215 86 Y HN 0.434 nan 8.280 nan 0.000 0.466 87 L N 2.632 124.040 121.223 0.309 0.000 2.326 87 L HA 0.348 4.690 4.340 0.003 0.000 0.278 87 L C -0.682 176.238 176.870 0.083 0.000 1.092 87 L CA -0.686 54.223 54.840 0.115 0.000 0.810 87 L CB 0.783 42.882 42.059 0.067 0.000 1.153 87 L HN 0.385 nan 8.230 nan 0.000 0.439 88 V N 3.250 123.153 119.914 -0.019 0.000 2.508 88 V HA 0.142 4.264 4.120 0.003 0.000 0.281 88 V C -0.116 175.945 176.094 -0.055 0.000 1.041 88 V CA -0.321 61.950 62.300 -0.049 0.000 1.016 88 V CB 0.944 32.734 31.823 -0.055 0.000 0.984 88 V HN 0.849 nan 8.190 nan 0.000 0.478 89 D N 3.389 123.740 120.400 -0.082 0.000 2.727 89 D HA 0.453 5.095 4.640 0.003 0.000 0.264 89 D C 1.203 177.402 176.300 -0.168 0.000 1.101 89 D CA -0.016 53.942 54.000 -0.070 0.000 1.122 89 D CB 1.036 41.862 40.800 0.044 0.000 1.390 89 D HN 0.368 nan 8.370 nan 0.000 0.606 90 G N -0.818 107.929 108.800 -0.088 0.000 2.418 90 G HA2 -0.054 3.908 3.960 0.003 0.000 0.217 90 G HA3 -0.054 3.908 3.960 0.003 0.000 0.217 90 G C 0.785 175.657 174.900 -0.046 0.000 1.158 90 G CA 0.811 45.859 45.100 -0.086 0.000 0.771 90 G HN 0.407 nan 8.290 nan 0.000 0.545 94 K N 0.906 121.262 120.400 -0.073 0.000 2.044 94 K HA -0.177 4.145 4.320 0.003 0.000 0.210 94 K C 1.612 178.192 176.600 -0.034 0.000 1.049 94 K CA 2.478 58.743 56.287 -0.037 0.000 0.927 94 K CB -0.127 32.366 32.500 -0.012 0.000 0.713 94 K HN 0.374 nan 8.250 nan 0.000 0.443 95 T N 1.914 116.448 114.554 -0.033 0.000 2.708 95 T HA -0.108 4.244 4.350 0.003 0.000 0.266 95 T C 1.836 176.498 174.700 -0.064 0.000 1.037 95 T CA 1.402 63.483 62.100 -0.031 0.000 1.146 95 T CB -0.127 68.735 68.868 -0.010 0.000 0.865 95 T HN 0.163 nan 8.240 nan 0.000 0.435 96 L N 0.450 121.611 121.223 -0.102 0.000 2.017 96 L HA -0.095 4.247 4.340 0.003 0.000 0.208 96 L C 2.706 179.532 176.870 -0.074 0.000 1.073 96 L CA 1.461 56.236 54.840 -0.108 0.000 0.745 96 L CB -0.484 41.488 42.059 -0.145 0.000 0.894 96 L HN 0.209 nan 8.230 nan 0.000 0.432 97 K N -0.020 120.341 120.400 -0.066 0.000 2.147 97 K HA -0.140 4.182 4.320 0.003 0.000 0.205 97 K C 2.142 178.724 176.600 -0.031 0.000 1.049 97 K CA 1.723 57.982 56.287 -0.046 0.000 0.936 97 K CB -0.178 32.299 32.500 -0.039 0.000 0.722 97 K HN 0.373 nan 8.250 nan 0.000 0.446 98 S N -0.216 115.467 115.700 -0.027 0.000 2.562 98 S HA 0.052 4.524 4.470 0.003 0.000 0.221 98 S C 1.385 175.976 174.600 -0.015 0.000 0.975 98 S CA 0.347 58.537 58.200 -0.016 0.000 0.918 98 S CB 0.007 63.202 63.200 -0.009 0.000 0.772 98 S HN 0.386 nan 8.310 nan 0.000 0.531 99 G N 3.117 111.903 108.800 -0.024 0.000 2.402 99 G HA2 -0.406 3.556 3.960 0.003 0.000 0.300 99 G HA3 -0.406 3.556 3.960 0.003 0.000 0.300 99 G C 0.726 175.619 174.900 -0.012 0.000 0.987 99 G CA 0.896 45.984 45.100 -0.020 0.000 0.881 99 G HN 0.839 nan 8.290 nan 0.000 0.512 100 K N -1.127 119.267 120.400 -0.010 0.000 2.211 100 K HA -0.075 4.247 4.320 0.003 0.000 0.204 100 K C 1.355 177.954 176.600 -0.001 0.000 1.047 100 K CA 1.454 57.740 56.287 -0.001 0.000 0.935 100 K CB -0.029 32.474 32.500 0.005 0.000 0.728 100 K HN 0.308 nan 8.250 nan 0.000 0.452 101 N N 0.868 119.560 118.700 -0.013 0.000 2.238 101 N HA 0.148 4.890 4.740 0.003 0.000 0.222 101 N C -0.155 175.350 175.510 -0.010 0.000 1.133 101 N CA 0.777 53.817 53.050 -0.016 0.000 0.854 101 N CB 1.350 39.813 38.487 -0.040 0.000 1.041 101 N HN 0.464 nan 8.380 nan 0.000 0.510 102 G N 0.732 109.530 108.800 -0.003 0.000 2.539 102 G HA2 -0.127 3.835 3.960 0.003 0.000 0.686 102 G HA3 -0.127 3.835 3.960 0.003 0.000 0.686 102 G C -1.315 173.592 174.900 0.011 0.000 1.258 102 G CA -0.910 44.194 45.100 0.007 0.000 0.846 102 G HN 0.129 nan 8.290 nan 0.000 0.647 103 E N 0.681 120.889 120.200 0.015 0.000 2.191 103 E HA 0.596 4.948 4.350 0.003 0.000 0.278 103 E C -0.421 176.216 176.600 0.061 0.000 0.972 103 E CA -0.815 55.596 56.400 0.019 0.000 0.804 103 E CB 1.954 31.651 29.700 -0.005 0.000 1.110 103 E HN 0.558 nan 8.360 nan 0.000 0.394 104 H N 0.715 119.754 119.070 -0.052 0.000 3.085 104 H HA 0.257 4.815 4.556 0.003 0.000 0.356 104 H C -0.161 175.129 175.328 -0.062 0.000 1.178 104 H CA -0.149 55.869 56.048 -0.051 0.000 1.214 104 H CB 1.832 31.559 29.762 -0.058 0.000 1.881 104 H HN 0.544 nan 8.280 nan 0.000 0.538 105 A N 2.738 125.692 122.820 0.223 0.000 1.986 105 A HA -0.192 4.130 4.320 0.003 0.000 0.220 105 A C 2.077 179.740 177.584 0.132 0.000 1.171 105 A CA 2.278 54.398 52.037 0.138 0.000 0.640 105 A CB -0.710 18.335 19.000 0.076 0.000 0.811 105 A HN 0.720 nan 8.150 nan 0.000 0.451 106 S N 0.393 116.228 115.700 0.225 0.000 2.469 106 S HA -0.145 4.327 4.470 0.003 0.000 0.238 106 S C 1.424 175.939 174.600 -0.142 0.000 0.998 106 S CA 1.150 59.291 58.200 -0.100 0.000 0.957 106 S CB -0.550 62.407 63.200 -0.404 0.000 0.764 106 S HN 0.602 nan 8.310 nan 0.000 0.514 107 N N 2.047 120.689 118.700 -0.097 0.000 2.331 107 N HA 0.132 4.874 4.740 0.003 0.000 0.180 107 N C 1.529 176.965 175.510 -0.125 0.000 1.019 107 N CA 0.822 53.798 53.050 -0.123 0.000 0.881 107 N CB -0.573 37.862 38.487 -0.087 0.000 0.972 107 N HN 0.451 nan 8.380 nan 0.000 0.435 108 L N 0.004 121.163 121.223 -0.108 0.000 2.201 108 L HA -0.017 4.325 4.340 0.003 0.000 0.212 108 L C 2.383 179.152 176.870 -0.168 0.000 1.105 108 L CA 1.005 55.766 54.840 -0.133 0.000 0.775 108 L CB -0.914 41.066 42.059 -0.131 0.000 0.913 108 L HN 0.171 nan 8.230 nan 0.000 0.440 109 G N 0.274 108.978 108.800 -0.160 0.000 2.459 109 G HA2 -0.302 3.660 3.960 0.003 0.000 0.217 109 G HA3 -0.302 3.660 3.960 0.003 0.000 0.217 109 G C 1.795 176.580 174.900 -0.191 0.000 1.183 109 G CA 0.965 45.958 45.100 -0.178 0.000 0.776 109 G HN 0.463 nan 8.290 nan 0.000 0.552 110 A N 0.668 123.387 122.820 -0.169 0.000 1.902 110 A HA 0.051 4.373 4.320 0.003 0.000 0.217 110 A C 2.430 179.926 177.584 -0.146 0.000 1.181 110 A CA 1.356 53.301 52.037 -0.154 0.000 0.623 110 A CB -0.358 18.535 19.000 -0.179 0.000 0.818 110 A HN 0.400 nan 8.150 nan 0.000 0.443 111 I N -0.324 120.153 120.570 -0.155 0.000 2.208 111 I HA -0.278 3.894 4.170 0.003 0.000 0.245 111 I C 2.300 178.315 176.117 -0.169 0.000 1.097 111 I CA 1.420 62.647 61.300 -0.121 0.000 1.363 111 I CB -0.387 37.542 38.000 -0.119 0.000 1.051 111 I HN 0.303 nan 8.210 nan 0.000 0.413 112 I N 0.798 121.192 120.570 -0.293 0.000 2.226 112 I HA -0.272 3.900 4.170 0.003 0.000 0.245 112 I C 2.792 178.410 176.117 -0.833 0.000 1.100 112 I CA 1.313 62.288 61.300 -0.542 0.000 1.374 112 I CB -0.429 37.222 38.000 -0.582 0.000 1.057 112 I HN 0.193 nan 8.210 nan 0.000 0.413 113 A N -0.054 122.438 122.820 -0.546 0.000 1.930 113 A HA -0.285 4.037 4.320 0.003 0.000 0.217 113 A C 2.165 179.645 177.584 -0.174 0.000 1.175 113 A CA 1.835 53.620 52.037 -0.421 0.000 0.627 113 A CB -0.881 18.049 19.000 -0.116 0.000 0.815 113 A HN 0.486 nan 8.150 nan 0.000 0.443 114 H N -0.008 118.951 119.070 -0.185 0.000 2.352 114 H HA -0.059 4.499 4.556 0.003 0.000 0.299 114 H C 2.220 177.518 175.328 -0.050 0.000 1.097 114 H CA 2.116 58.113 56.048 -0.084 0.000 1.311 114 H CB -0.106 29.602 29.762 -0.090 0.000 1.377 114 H HN 0.449 nan 8.280 nan 0.000 0.504 115 R N -0.696 119.705 120.500 -0.165 0.000 2.066 115 R HA -0.097 4.245 4.340 0.003 0.000 0.232 115 R C 2.471 178.775 176.300 0.007 0.000 1.131 115 R CA 1.547 57.575 56.100 -0.119 0.000 0.955 115 R CB -0.499 29.779 30.300 -0.037 0.000 0.851 115 R HN 0.379 nan 8.270 nan 0.000 0.432 116 F N 0.110 119.867 119.950 -0.322 0.000 2.236 116 F HA -0.263 4.266 4.527 0.003 0.000 0.302 116 F C 2.787 178.466 175.800 -0.202 0.000 1.073 116 F CA 0.457 58.164 58.000 -0.489 0.000 1.336 116 F CB -0.145 38.148 39.000 -1.178 0.000 1.040 116 F HN 0.145 nan 8.300 nan 0.000 0.507 117 S N 0.014 115.790 115.700 0.127 0.000 2.371 117 S HA -0.161 4.312 4.470 0.003 0.000 0.224 117 S C 2.216 176.834 174.600 0.030 0.000 1.029 117 S CA 1.310 59.637 58.200 0.211 0.000 0.978 117 S CB -0.416 62.862 63.200 0.129 0.000 0.833 117 S HN 0.421 nan 8.310 nan 0.000 0.466 118 S N 0.586 116.205 115.700 -0.136 0.000 2.447 118 S HA 0.013 4.485 4.470 0.003 0.000 0.233 118 S C 1.432 176.009 174.600 -0.039 0.000 1.006 118 S CA 1.008 59.130 58.200 -0.129 0.000 0.957 118 S CB -0.457 62.611 63.200 -0.219 0.000 0.773 118 S HN 0.644 nan 8.310 nan 0.000 0.507 119 E N 0.741 120.935 120.200 -0.010 0.000 2.318 119 E HA 0.026 4.378 4.350 0.003 0.000 0.193 119 E C 1.820 178.439 176.600 0.032 0.000 0.998 119 E CA 1.175 57.575 56.400 0.000 0.000 0.859 119 E CB 0.218 29.904 29.700 -0.023 0.000 0.812 119 E HN 0.888 nan 8.360 nan 0.000 0.492 120 T N -4.807 109.798 114.554 0.084 0.000 2.958 120 T HA 0.334 4.686 4.350 0.003 0.000 0.256 120 T C 1.614 176.374 174.700 0.101 0.000 0.983 120 T CA 0.321 62.490 62.100 0.116 0.000 0.924 120 T CB 0.984 69.981 68.868 0.216 0.000 1.136 120 T HN 0.191 nan 8.240 nan 0.000 0.506 121 G N 1.264 110.118 108.800 0.092 0.000 2.225 121 G HA2 -0.251 3.711 3.960 0.003 0.000 0.254 121 G HA3 -0.251 3.711 3.960 0.003 0.000 0.254 121 G C 0.127 175.058 174.900 0.052 0.000 0.988 121 G CA -0.021 45.114 45.100 0.059 0.000 0.625 121 G HN 0.733 nan 8.290 nan 0.000 0.527 122 V N 2.653 122.612 119.914 0.075 0.000 2.740 122 V HA 0.367 4.489 4.120 0.003 0.000 0.303 122 V C -1.360 174.692 176.094 -0.070 0.000 1.054 122 V CA -0.783 61.488 62.300 -0.048 0.000 1.106 122 V CB 1.173 32.844 31.823 -0.254 0.000 0.957 122 V HN 0.160 nan 8.190 nan 0.000 0.486 123 P HA 0.335 nan 4.420 nan 0.000 0.271 123 P C -0.938 176.172 177.300 -0.317 0.000 1.216 123 P CA 0.044 62.994 63.100 -0.249 0.000 0.776 123 P CB 0.672 32.217 31.700 -0.258 0.000 0.881 124 A N 3.355 125.975 122.820 -0.333 0.000 2.331 124 A HA 0.723 5.045 4.320 0.003 0.000 0.320 124 A C -1.415 175.952 177.584 -0.361 0.000 1.138 124 A CA -0.399 51.561 52.037 -0.127 0.000 0.790 124 A CB 0.528 19.593 19.000 0.108 0.000 1.206 124 A HN 0.462 nan 8.150 nan 0.000 0.470 125 Y N 0.286 120.633 120.300 0.078 0.000 2.576 125 Y HA 0.609 5.161 4.550 0.004 0.000 0.346 125 Y C 0.114 176.028 175.900 0.023 0.000 1.018 125 Y CA -1.047 57.081 58.100 0.047 0.000 1.050 125 Y CB 2.371 40.844 38.460 0.022 0.000 1.280 125 Y HN 0.713 nan 8.280 nan 0.000 0.474 126 V N -0.012 120.020 119.914 0.196 0.000 2.656 126 V HA 0.883 5.005 4.120 0.003 0.000 0.307 126 V C -1.268 174.893 176.094 0.112 0.000 1.051 126 V CA -0.883 61.460 62.300 0.072 0.000 0.893 126 V CB 1.245 33.043 31.823 -0.042 0.000 0.999 126 V HN 0.687 nan 8.190 nan 0.000 0.426 127 V N 3.089 123.024 119.914 0.035 0.000 2.604 127 V HA 0.595 4.717 4.120 0.003 0.000 0.305 127 V C -0.194 175.885 176.094 -0.025 0.000 1.043 127 V CA -0.163 62.158 62.300 0.036 0.000 0.888 127 V CB 1.471 33.281 31.823 -0.022 0.000 0.995 127 V HN 1.116 nan 8.190 nan 0.000 0.429 128 D N 4.375 124.783 120.400 0.013 0.000 2.886 128 D HA -0.123 4.519 4.640 0.003 0.000 0.221 128 D C -2.408 173.794 176.300 -0.162 0.000 1.227 128 D CA 0.684 54.647 54.000 -0.062 0.000 0.746 128 D CB -0.622 40.116 40.800 -0.102 0.000 0.935 128 D HN 0.592 nan 8.370 nan 0.000 0.399 129 P HA -0.007 nan 4.420 nan 0.000 0.271 129 P C 1.243 178.373 177.300 -0.283 0.000 1.233 129 P CA -0.561 62.392 63.100 -0.244 0.000 0.789 129 P CB 0.795 32.333 31.700 -0.270 0.000 0.951 130 V N 2.049 121.783 119.914 -0.300 0.000 3.026 130 V HA -0.124 3.998 4.120 0.003 0.000 0.265 130 V C 1.452 177.426 176.094 -0.201 0.000 1.121 130 V CA 1.867 63.989 62.300 -0.297 0.000 1.142 130 V CB -0.708 30.956 31.823 -0.265 0.000 0.730 130 V HN 0.428 nan 8.190 nan 0.000 0.503 131 V N -2.576 117.220 119.914 -0.197 0.000 3.421 131 V HA 0.343 4.465 4.120 0.003 0.000 0.316 131 V C 0.798 176.796 176.094 -0.160 0.000 1.347 131 V CA -0.426 61.778 62.300 -0.161 0.000 1.183 131 V CB -0.157 31.536 31.823 -0.215 0.000 1.092 131 V HN 0.063 nan 8.190 nan 0.000 0.433 132 V N 2.611 122.454 119.914 -0.117 0.000 2.694 132 V HA 0.173 4.295 4.120 0.003 0.000 0.306 132 V C 0.097 176.251 176.094 0.100 0.000 1.054 132 V CA 0.987 63.268 62.300 -0.032 0.000 1.161 132 V CB 0.893 32.713 31.823 -0.005 0.000 0.916 132 V HN 0.733 nan 8.190 nan 0.000 0.490 133 D N 4.663 125.089 120.400 0.043 0.000 2.602 133 D HA 0.409 5.051 4.640 0.003 0.000 0.245 133 D C -0.543 175.902 176.300 0.242 0.000 1.325 133 D CA -0.378 53.697 54.000 0.126 0.000 0.952 133 D CB 1.445 42.262 40.800 0.028 0.000 1.317 133 D HN 0.691 nan 8.370 nan 0.000 0.577 137 D N 0.499 120.855 120.400 -0.073 0.000 2.149 137 D HA -0.157 4.485 4.640 0.003 0.000 0.194 137 D C 1.699 177.969 176.300 -0.050 0.000 1.001 137 D CA 1.443 55.369 54.000 -0.123 0.000 0.849 137 D CB 0.186 40.976 40.800 -0.017 0.000 0.939 137 D HN 0.172 nan 8.370 nan 0.000 0.449 138 V N 0.239 120.154 119.914 0.002 0.000 2.568 138 V HA -0.236 3.886 4.120 0.003 0.000 0.253 138 V C 1.868 177.972 176.094 0.017 0.000 1.072 138 V CA 2.116 64.431 62.300 0.025 0.000 1.084 138 V CB -0.404 31.428 31.823 0.015 0.000 0.676 138 V HN 0.261 nan 8.190 nan 0.000 0.469 139 A N -0.566 122.250 122.820 -0.008 0.000 2.169 139 A HA 0.009 4.331 4.320 0.003 0.000 0.212 139 A C 2.209 179.799 177.584 0.009 0.000 1.153 139 A CA 0.867 52.902 52.037 -0.002 0.000 0.756 139 A CB -0.360 18.631 19.000 -0.015 0.000 0.813 139 A HN 0.603 nan 8.150 nan 0.000 0.471 140 R N -0.544 119.944 120.500 -0.020 0.000 2.127 140 R HA 0.075 4.417 4.340 0.003 0.000 0.217 140 R C 0.109 176.481 176.300 0.120 0.000 1.074 140 R CA 0.332 56.429 56.100 -0.005 0.000 0.991 140 R CB -0.298 29.850 30.300 -0.252 0.000 0.895 140 R HN 0.296 nan 8.270 nan 0.000 0.450 141 V N 2.285 122.292 119.914 0.156 0.000 2.557 141 V HA -0.115 4.007 4.120 0.003 0.000 0.301 141 V C 1.444 177.621 176.094 0.139 0.000 1.026 141 V CA 0.818 63.233 62.300 0.191 0.000 1.137 141 V CB 1.385 33.299 31.823 0.151 0.000 0.917 141 V HN 0.392 nan 8.190 nan 0.000 0.484 142 S N 2.490 118.286 115.700 0.159 0.000 2.497 142 S HA 0.352 4.824 4.470 0.003 0.000 0.218 142 S C 1.320 175.969 174.600 0.082 0.000 1.023 142 S CA 0.580 58.856 58.200 0.126 0.000 0.913 142 S CB 0.892 64.196 63.200 0.173 0.000 0.800 142 S HN 1.632 nan 8.310 nan 0.000 0.505 143 G N 0.282 109.135 108.800 0.089 0.000 2.421 143 G HA2 -0.074 3.888 3.960 0.003 0.000 0.188 143 G HA3 -0.074 3.888 3.960 0.003 0.000 0.188 143 G C -0.227 174.708 174.900 0.057 0.000 1.001 143 G CA -0.028 45.099 45.100 0.046 0.000 0.693 143 G HN 0.696 nan 8.290 nan 0.000 0.479 144 H N 0.672 119.766 119.070 0.040 0.000 2.934 144 H HA 0.454 5.012 4.556 0.003 0.000 0.340 144 H C -1.935 173.517 175.328 0.206 0.000 1.008 144 H CA -1.130 54.972 56.048 0.090 0.000 1.317 144 H CB 2.533 32.307 29.762 0.019 0.000 1.670 144 H HN -0.068 nan 8.280 nan 0.000 0.516 145 P HA -0.208 nan 4.420 nan 0.000 0.220 145 P C 0.305 177.793 177.300 0.314 0.000 1.155 145 P CA 1.465 64.725 63.100 0.267 0.000 0.880 145 P CB 0.356 32.144 31.700 0.146 0.000 0.790 146 N N -1.526 117.429 118.700 0.424 0.000 2.575 146 N HA 0.121 4.863 4.740 0.003 0.000 0.275 146 N C -0.716 174.751 175.510 -0.072 0.000 1.202 146 N CA 0.249 53.370 53.050 0.119 0.000 0.945 146 N CB -0.111 38.360 38.487 -0.027 0.000 1.247 146 N HN 0.289 nan 8.380 nan 0.000 0.510 147 Y N -0.420 119.968 120.300 0.147 0.000 2.482 147 Y HA 0.309 4.861 4.550 0.004 0.000 0.334 147 Y C -0.444 175.560 175.900 0.174 0.000 1.091 147 Y CA -0.944 57.236 58.100 0.133 0.000 1.027 147 Y CB 1.624 40.150 38.460 0.110 0.000 1.306 147 Y HN -0.111 nan 8.280 nan 0.000 0.446 148 Q N 1.742 121.731 119.800 0.314 0.000 2.397 148 Q HA 0.581 4.923 4.340 0.003 0.000 0.275 148 Q C -1.058 175.072 176.000 0.217 0.000 1.090 148 Q CA -0.996 54.976 55.803 0.282 0.000 0.809 148 Q CB 2.302 31.236 28.738 0.327 0.000 1.362 148 Q HN 0.503 nan 8.270 nan 0.000 0.431 149 R N 1.507 122.111 120.500 0.174 0.000 2.340 149 R HA 0.437 4.779 4.340 0.003 0.000 0.300 149 R C -0.544 175.821 176.300 0.109 0.000 1.069 149 R CA -0.271 55.906 56.100 0.129 0.000 0.984 149 R CB 0.692 31.051 30.300 0.099 0.000 1.003 149 R HN 0.359 nan 8.270 nan 0.000 0.459 150 K N 0.568 121.024 120.400 0.093 0.000 2.267 150 K HA 0.240 4.562 4.320 0.003 0.000 0.246 150 K C -0.507 176.124 176.600 0.052 0.000 0.954 150 K CA -0.604 55.724 56.287 0.069 0.000 0.824 150 K CB 2.195 34.728 32.500 0.056 0.000 1.167 150 K HN 0.292 nan 8.250 nan 0.000 0.431 151 S N 2.693 118.421 115.700 0.046 0.000 2.415 151 S HA 0.438 4.910 4.470 0.003 0.000 0.313 151 S C -0.639 174.065 174.600 0.174 0.000 1.067 151 S CA -0.635 57.595 58.200 0.051 0.000 1.099 151 S CB -0.411 62.814 63.200 0.042 0.000 0.991 151 S HN 0.459 nan 8.310 nan 0.000 0.491 152 I N 7.506 128.216 120.570 0.233 0.000 2.517 152 I HA 0.469 4.641 4.170 0.003 0.000 0.280 152 I C -0.574 175.783 176.117 0.400 0.000 1.061 152 I CA -0.668 60.788 61.300 0.260 0.000 1.091 152 I CB 0.822 38.892 38.000 0.117 0.000 1.205 152 I HN 0.709 nan 8.210 nan 0.000 0.459 153 F N 1.697 121.662 119.950 0.026 0.000 2.923 153 F HA 0.502 5.031 4.527 0.003 0.000 0.323 153 F C -0.557 175.313 175.800 0.116 0.000 1.189 153 F CA -1.232 56.819 58.000 0.086 0.000 0.930 153 F CB 0.931 39.959 39.000 0.046 0.000 1.414 153 F HN 0.049 nan 8.300 nan 0.000 0.496 154 H N 1.380 120.292 119.070 -0.263 0.000 3.220 154 H HA 0.436 4.995 4.556 0.004 0.000 0.225 154 H C 1.088 176.014 175.328 -0.670 0.000 1.869 154 H CA 0.095 55.871 56.048 -0.453 0.000 1.428 154 H CB 0.285 29.742 29.762 -0.510 0.000 1.792 154 H HN 0.773 nan 8.280 nan 0.000 0.595 155 A N 1.667 123.856 122.820 -1.051 0.000 1.986 155 A HA -0.199 4.123 4.320 0.003 0.000 0.220 155 A C 2.244 179.607 177.584 -0.370 0.000 1.171 155 A CA 1.259 52.718 52.037 -0.964 0.000 0.640 155 A CB -0.342 18.115 19.000 -0.906 0.000 0.811 155 A HN 0.523 nan 8.150 nan 0.000 0.451 156 L N 0.550 121.580 121.223 -0.321 0.000 2.017 156 L HA -0.171 4.171 4.340 0.003 0.000 0.208 156 L C 2.062 178.837 176.870 -0.158 0.000 1.073 156 L CA 2.451 57.168 54.840 -0.206 0.000 0.745 156 L CB -0.864 41.076 42.059 -0.199 0.000 0.894 156 L HN 0.595 nan 8.230 nan 0.000 0.432 157 N N -1.726 116.875 118.700 -0.165 0.000 2.142 157 N HA -0.201 4.542 4.740 0.003 0.000 0.186 157 N C 1.761 177.229 175.510 -0.069 0.000 1.023 157 N CA 0.800 53.786 53.050 -0.106 0.000 0.852 157 N CB 0.083 38.482 38.487 -0.147 0.000 0.998 157 N HN 0.453 nan 8.380 nan 0.000 0.424 158 Q N 1.098 120.875 119.800 -0.039 0.000 1.956 158 Q HA -0.175 4.167 4.340 0.003 0.000 0.208 158 Q C 2.013 178.018 176.000 0.010 0.000 0.998 158 Q CA 1.281 57.149 55.803 0.109 0.000 0.855 158 Q CB -0.386 28.568 28.738 0.359 0.000 0.928 158 Q HN 0.301 nan 8.270 nan 0.000 0.418 159 K N 0.104 120.506 120.400 0.005 0.000 2.044 159 K HA -0.116 4.206 4.320 0.003 0.000 0.210 159 K C 2.188 178.611 176.600 -0.294 0.000 1.049 159 K CA 1.574 57.775 56.287 -0.143 0.000 0.927 159 K CB -0.784 31.666 32.500 -0.083 0.000 0.713 159 K HN 0.289 nan 8.250 nan 0.000 0.443 160 T N 1.640 116.076 114.554 -0.196 0.000 2.684 160 T HA -0.124 4.228 4.350 0.003 0.000 0.267 160 T C 2.072 176.640 174.700 -0.219 0.000 1.036 160 T CA 1.952 63.940 62.100 -0.187 0.000 1.148 160 T CB -0.399 68.398 68.868 -0.118 0.000 0.863 160 T HN 0.223 nan 8.240 nan 0.000 0.436 161 V N 0.829 120.615 119.914 -0.212 0.000 2.427 161 V HA 0.059 4.181 4.120 0.003 0.000 0.248 161 V C 2.693 178.523 176.094 -0.441 0.000 1.051 161 V CA 1.310 63.432 62.300 -0.296 0.000 1.048 161 V CB -1.591 30.091 31.823 -0.235 0.000 0.666 161 V HN 0.426 nan 8.190 nan 0.000 0.456 162 A N 0.865 123.417 122.820 -0.446 0.000 1.883 162 A HA -0.225 4.097 4.320 0.003 0.000 0.217 162 A C 2.330 179.634 177.584 -0.467 0.000 1.186 162 A CA 2.397 54.123 52.037 -0.518 0.000 0.624 162 A CB -0.637 17.917 19.000 -0.742 0.000 0.822 162 A HN 0.621 nan 8.150 nan 0.000 0.444 163 K N -0.535 119.548 120.400 -0.529 0.000 2.148 163 K HA -0.099 4.223 4.320 0.003 0.000 0.204 163 K C 1.927 178.397 176.600 -0.216 0.000 1.050 163 K CA 1.352 57.432 56.287 -0.345 0.000 0.942 163 K CB -0.105 32.205 32.500 -0.317 0.000 0.724 163 K HN 0.624 nan 8.250 nan 0.000 0.446 164 E N 0.289 120.339 120.200 -0.251 0.000 2.106 164 E HA -0.136 4.216 4.350 0.003 0.000 0.192 164 E C 1.958 178.424 176.600 -0.224 0.000 0.984 164 E CA 0.890 57.183 56.400 -0.177 0.000 0.806 164 E CB 0.130 29.748 29.700 -0.136 0.000 0.750 164 E HN 0.023 nan 8.360 nan 0.000 0.458 165 V N 1.396 121.056 119.914 -0.424 0.000 2.295 165 V HA -0.289 3.833 4.120 0.003 0.000 0.246 165 V C 2.303 178.274 176.094 -0.204 0.000 1.049 165 V CA 1.886 63.936 62.300 -0.417 0.000 1.024 165 V CB -0.732 30.788 31.823 -0.505 0.000 0.648 165 V HN 0.316 nan 8.190 nan 0.000 0.447 166 A N 0.415 123.154 122.820 -0.134 0.000 1.841 166 A HA -0.205 4.117 4.320 0.003 0.000 0.216 166 A C 1.791 179.358 177.584 -0.028 0.000 1.199 166 A CA 1.634 53.650 52.037 -0.035 0.000 0.621 166 A CB -0.530 18.489 19.000 0.032 0.000 0.835 166 A HN 0.581 nan 8.150 nan 0.000 0.445 171 K N 0.136 120.552 120.400 0.027 0.000 2.409 171 K HA 0.571 4.893 4.320 0.003 0.000 0.252 171 K C -0.593 176.031 176.600 0.041 0.000 1.036 171 K CA -0.868 55.441 56.287 0.036 0.000 0.871 171 K CB 2.177 34.707 32.500 0.051 0.000 1.374 171 K HN -0.020 nan 8.250 nan 0.000 0.459 172 R N 0.864 121.391 120.500 0.045 0.000 2.460 172 R HA 0.131 4.473 4.340 0.003 0.000 0.303 172 R C 0.513 176.870 176.300 0.094 0.000 0.968 172 R CA -0.408 55.727 56.100 0.060 0.000 0.889 172 R CB 0.645 30.966 30.300 0.036 0.000 1.123 172 R HN 0.636 nan 8.270 nan 0.000 0.455 173 Y N 2.752 123.043 120.300 -0.016 0.000 2.241 173 Y HA -0.254 4.298 4.550 0.003 0.000 0.286 173 Y C 1.025 176.929 175.900 0.008 0.000 1.166 173 Y CA 2.010 60.099 58.100 -0.018 0.000 1.203 173 Y CB 0.176 38.620 38.460 -0.027 0.000 0.977 173 Y HN 0.606 nan 8.280 nan 0.000 0.529 174 E N 0.891 121.015 120.200 -0.126 0.000 2.338 174 E HA -0.072 4.280 4.350 0.003 0.000 0.197 174 E C 0.757 177.277 176.600 -0.134 0.000 1.007 174 E CA 1.022 57.297 56.400 -0.209 0.000 0.849 174 E CB -0.211 29.434 29.700 -0.091 0.000 0.774 174 E HN 0.820 nan 8.360 nan 0.000 0.506 178 L N 0.293 121.593 121.223 0.129 0.000 2.409 178 L HA 0.748 5.090 4.340 0.003 0.000 0.255 178 L C -0.791 176.178 176.870 0.164 0.000 1.027 178 L CA -1.132 53.788 54.840 0.133 0.000 0.834 178 L CB 2.482 44.598 42.059 0.094 0.000 1.426 178 L HN 0.130 nan 8.230 nan 0.000 0.411 179 V N 2.183 122.172 119.914 0.126 0.000 2.349 179 V HA 0.398 4.520 4.120 0.003 0.000 0.284 179 V C -0.433 175.738 176.094 0.128 0.000 1.014 179 V CA -0.541 61.835 62.300 0.125 0.000 0.826 179 V CB 1.836 33.694 31.823 0.059 0.000 1.009 179 V HN 0.403 nan 8.190 nan 0.000 0.431 180 V N 4.161 124.191 119.914 0.194 0.000 2.398 180 V HA 0.755 4.877 4.120 0.003 0.000 0.286 180 V C 0.440 176.621 176.094 0.145 0.000 1.026 180 V CA -0.492 61.892 62.300 0.139 0.000 0.868 180 V CB 1.733 33.639 31.823 0.139 0.000 0.982 180 V HN 0.898 nan 8.190 nan 0.000 0.443 181 A N 3.461 126.341 122.820 0.100 0.000 2.277 181 A HA 0.654 4.976 4.320 0.003 0.000 0.318 181 A C -0.489 177.146 177.584 0.085 0.000 1.339 181 A CA -0.372 51.715 52.037 0.083 0.000 0.875 181 A CB 0.095 19.119 19.000 0.040 0.000 1.158 181 A HN 1.002 nan 8.150 nan 0.000 0.514 185 G N -0.126 108.657 108.800 -0.028 0.000 2.572 185 G HA2 0.449 4.411 3.960 0.003 0.000 0.216 185 G HA3 0.449 4.411 3.960 0.003 0.000 0.216 185 G C 0.749 175.648 174.900 -0.002 0.000 1.133 185 G CA 1.431 46.539 45.100 0.013 0.000 0.791 185 G HN 1.235 nan 8.290 nan 0.000 0.538 186 G N -0.549 108.222 108.800 -0.049 0.000 2.482 186 G HA2 0.583 4.546 3.960 0.003 0.000 0.317 186 G HA3 0.583 4.546 3.960 0.003 0.000 0.317 186 G C -1.298 173.542 174.900 -0.099 0.000 1.241 186 G CA -0.731 44.332 45.100 -0.061 0.000 0.967 186 G HN 0.102 nan 8.290 nan 0.000 0.482 187 I N 2.061 122.577 120.570 -0.089 0.000 2.439 187 I HA 0.300 4.472 4.170 0.003 0.000 0.283 187 I C -0.058 176.015 176.117 -0.073 0.000 1.023 187 I CA -0.664 60.571 61.300 -0.108 0.000 1.100 187 I CB 2.030 39.918 38.000 -0.187 0.000 1.238 187 I HN 0.527 nan 8.210 nan 0.000 0.445 188 S N 7.207 122.930 115.700 0.038 0.000 2.482 188 S HA 0.762 5.234 4.470 0.003 0.000 0.303 188 S C -0.720 173.920 174.600 0.065 0.000 1.091 188 S CA -0.714 57.522 58.200 0.060 0.000 1.057 188 S CB 1.981 65.305 63.200 0.208 0.000 1.031 188 S HN 0.463 nan 8.310 nan 0.000 0.485 189 I N 2.279 122.863 120.570 0.023 0.000 2.439 189 I HA 0.607 4.779 4.170 0.003 0.000 0.283 189 I C -0.109 176.029 176.117 0.035 0.000 1.023 189 I CA -0.772 60.567 61.300 0.065 0.000 1.100 189 I CB 1.487 39.547 38.000 0.101 0.000 1.238 189 I HN 0.886 nan 8.210 nan 0.000 0.445 190 A N 4.774 127.619 122.820 0.041 0.000 2.374 190 A HA 0.903 5.225 4.320 0.003 0.000 0.317 190 A C -0.395 177.191 177.584 0.003 0.000 1.094 190 A CA -0.641 51.357 52.037 -0.066 0.000 0.765 190 A CB 1.616 20.490 19.000 -0.209 0.000 1.268 190 A HN 0.769 nan 8.150 nan 0.000 0.438 191 A N 2.118 124.893 122.820 -0.076 0.000 2.260 191 A HA 0.571 4.893 4.320 0.003 0.000 0.312 191 A C -0.365 177.175 177.584 -0.072 0.000 1.321 191 A CA -0.389 51.639 52.037 -0.014 0.000 0.928 191 A CB -0.157 18.828 19.000 -0.025 0.000 1.158 191 A HN 0.808 nan 8.150 nan 0.000 0.542 192 H N 2.854 121.953 119.070 0.049 0.000 2.640 192 H HA 0.224 4.782 4.556 0.003 0.000 0.297 192 H C -0.229 175.103 175.328 0.007 0.000 1.073 192 H CA -0.111 55.978 56.048 0.069 0.000 1.305 192 H CB 1.068 30.932 29.762 0.170 0.000 1.404 192 H HN 0.652 nan 8.280 nan 0.000 0.459 193 R N 4.111 124.636 120.500 0.041 0.000 2.272 193 R HA 0.048 4.390 4.340 0.003 0.000 0.323 193 R C -0.367 175.897 176.300 -0.060 0.000 1.002 193 R CA -0.612 55.485 56.100 -0.005 0.000 0.900 193 R CB 0.053 30.344 30.300 -0.016 0.000 1.151 193 R HN 0.571 nan 8.270 nan 0.000 0.507 194 K N 2.580 122.923 120.400 -0.095 0.000 3.257 194 K HA -0.197 4.125 4.320 0.003 0.000 0.270 194 K C 0.498 176.914 176.600 -0.306 0.000 0.984 194 K CA 1.062 57.249 56.287 -0.166 0.000 0.739 194 K CB -1.860 30.581 32.500 -0.098 0.000 1.351 194 K HN 1.136 nan 8.250 nan 0.000 0.463 195 G N -0.417 108.008 108.800 -0.625 0.000 2.162 195 G HA2 -0.373 3.589 3.960 0.003 0.000 0.260 195 G HA3 -0.373 3.589 3.960 0.003 0.000 0.260 195 G C 0.049 174.782 174.900 -0.278 0.000 0.976 195 G CA 0.691 45.156 45.100 -1.058 0.000 0.655 195 G HN 0.506 nan 8.290 nan 0.000 0.533 196 R N -0.210 120.231 120.500 -0.099 0.000 2.502 196 R HA 0.512 4.855 4.340 0.003 0.000 0.300 196 R C -0.050 176.247 176.300 -0.005 0.000 0.984 196 R CA -0.734 55.373 56.100 0.013 0.000 0.882 196 R CB 1.605 31.901 30.300 -0.006 0.000 1.180 196 R HN 0.067 nan 8.270 nan 0.000 0.444 197 V N 7.694 127.595 119.914 -0.021 0.000 2.242 197 V HA -0.003 4.119 4.120 0.003 0.000 0.242 197 V C 1.680 177.706 176.094 -0.114 0.000 1.240 197 V CA 0.286 62.471 62.300 -0.192 0.000 1.211 197 V CB -0.390 31.318 31.823 -0.192 0.000 1.338 197 V HN 0.744 nan 8.190 nan 0.000 0.499 198 I N -0.950 119.565 120.570 -0.091 0.000 3.001 198 I HA 0.175 4.347 4.170 0.003 0.000 0.268 198 I C 0.515 176.591 176.117 -0.069 0.000 1.267 198 I CA 0.961 62.227 61.300 -0.056 0.000 1.472 198 I CB 0.140 38.118 38.000 -0.038 0.000 1.089 198 I HN 0.473 nan 8.210 nan 0.000 0.468 199 D N -0.222 120.112 120.400 -0.111 0.000 2.706 199 D HA 0.586 5.228 4.640 0.003 0.000 0.227 199 D C -1.461 174.739 176.300 -0.166 0.000 1.233 199 D CA -0.185 53.752 54.000 -0.104 0.000 0.768 199 D CB 2.905 43.671 40.800 -0.056 0.000 1.490 199 D HN -0.050 nan 8.370 nan 0.000 0.458 200 V N 2.139 121.952 119.914 -0.168 0.000 3.234 200 V HA 0.433 4.555 4.120 0.003 0.000 0.280 200 V C -1.614 174.414 176.094 -0.111 0.000 1.580 200 V CA -0.816 61.353 62.300 -0.218 0.000 1.032 200 V CB 2.089 33.563 31.823 -0.582 0.000 1.203 200 V HN 0.751 nan 8.190 nan 0.000 0.459 201 N N 2.940 121.618 118.700 -0.038 0.000 2.513 201 N HA 0.164 4.906 4.740 0.003 0.000 0.274 201 N C -0.296 175.218 175.510 0.006 0.000 1.189 201 N CA -0.416 52.660 53.050 0.042 0.000 0.975 201 N CB 0.789 39.321 38.487 0.075 0.000 1.157 201 N HN 0.702 nan 8.380 nan 0.000 0.465 202 N N 0.635 119.367 118.700 0.053 0.000 2.819 202 N HA 0.080 4.822 4.740 0.003 0.000 0.284 202 N C 0.783 176.338 175.510 0.075 0.000 1.196 202 N CA -0.179 52.915 53.050 0.073 0.000 1.114 202 N CB -0.142 38.397 38.487 0.087 0.000 1.437 202 N HN 0.629 nan 8.380 nan 0.000 0.518 203 A N 3.830 126.700 122.820 0.083 0.000 1.865 203 A HA -0.142 4.180 4.320 0.003 0.000 0.217 203 A C 2.183 179.820 177.584 0.089 0.000 1.191 203 A CA 0.981 53.058 52.037 0.067 0.000 0.623 203 A CB -0.501 18.553 19.000 0.090 0.000 0.826 203 A HN 0.655 nan 8.150 nan 0.000 0.444 204 L N -0.529 120.772 121.223 0.131 0.000 2.187 204 L HA -0.168 4.174 4.340 0.003 0.000 0.213 204 L C 0.824 177.754 176.870 0.101 0.000 1.100 204 L CA 1.301 56.218 54.840 0.128 0.000 0.765 204 L CB -0.651 41.490 42.059 0.137 0.000 0.904 204 L HN 0.322 nan 8.230 nan 0.000 0.437 205 D N -0.193 120.262 120.400 0.092 0.000 2.358 205 D HA 0.169 4.811 4.640 0.003 0.000 0.224 205 D C 1.410 177.760 176.300 0.082 0.000 1.123 205 D CA 0.717 54.770 54.000 0.087 0.000 0.833 205 D CB 0.620 41.474 40.800 0.090 0.000 0.946 205 D HN 0.327 nan 8.370 nan 0.000 0.505 206 G N 1.244 110.087 108.800 0.071 0.000 2.143 206 G HA2 -0.223 3.740 3.960 0.003 0.000 0.248 206 G HA3 -0.223 3.740 3.960 0.003 0.000 0.248 206 G C -0.284 174.649 174.900 0.055 0.000 0.991 206 G CA -0.270 44.866 45.100 0.060 0.000 0.689 206 G HN 0.258 nan 8.290 nan 0.000 0.522 207 D N 0.749 121.182 120.400 0.055 0.000 2.232 207 D HA 0.582 5.224 4.640 0.003 0.000 0.242 207 D C 0.760 177.053 176.300 -0.012 0.000 1.093 207 D CA 1.316 55.360 54.000 0.074 0.000 0.845 207 D CB 1.392 42.262 40.800 0.116 0.000 1.124 207 D HN 1.112 nan 8.370 nan 0.000 0.467 208 G N 2.972 111.720 108.800 -0.085 0.000 2.302 208 G HA2 -0.039 3.923 3.960 0.003 0.000 0.276 208 G HA3 -0.039 3.923 3.960 0.003 0.000 0.276 208 G C -3.060 171.221 174.900 -1.032 0.000 1.316 208 G CA -0.947 43.758 45.100 -0.658 0.000 0.988 208 G HN 0.286 nan 8.290 nan 0.000 0.479 209 P HA 0.457 nan 4.420 nan 0.000 0.272 209 P C -0.145 176.950 177.300 -0.342 0.000 1.230 209 P CA -0.280 62.315 63.100 -0.840 0.000 0.788 209 P CB 0.407 31.673 31.700 -0.724 0.000 0.949 210 F N -0.091 119.760 119.950 -0.165 0.000 2.410 210 F HA 0.544 5.073 4.527 0.003 0.000 0.334 210 F C 0.519 176.278 175.800 -0.069 0.000 1.134 210 F CA -0.424 57.533 58.000 -0.072 0.000 1.227 210 F CB -0.190 38.821 39.000 0.018 0.000 1.194 210 F HN 0.423 nan 8.300 nan 0.000 0.571 211 T N -0.865 113.789 114.554 0.167 0.000 2.841 211 T HA 0.511 4.863 4.350 0.003 0.000 0.276 211 T C -2.312 172.503 174.700 0.192 0.000 1.003 211 T CA -2.122 60.006 62.100 0.047 0.000 0.995 211 T CB 1.537 70.410 68.868 0.009 0.000 1.260 211 T HN 0.342 nan 8.240 nan 0.000 0.581 212 P HA -0.028 nan 4.420 nan 0.000 0.221 212 P C 0.945 178.333 177.300 0.148 0.000 1.145 212 P CA 1.136 64.327 63.100 0.151 0.000 0.795 212 P CB 0.060 31.820 31.700 0.101 0.000 0.775 213 E N -2.729 117.545 120.200 0.123 0.000 2.571 213 E HA 0.147 4.499 4.350 0.003 0.000 0.222 213 E C 0.503 177.164 176.600 0.101 0.000 0.904 213 E CA -0.228 56.233 56.400 0.102 0.000 1.157 213 E CB 0.385 30.129 29.700 0.075 0.000 1.158 213 E HN 0.107 nan 8.360 nan 0.000 0.540 214 R N 1.006 121.576 120.500 0.118 0.000 2.732 214 R HA 0.320 4.662 4.340 0.003 0.000 0.278 214 R C 0.807 177.200 176.300 0.154 0.000 0.976 214 R CA 0.231 56.394 56.100 0.106 0.000 0.963 214 R CB 1.617 31.963 30.300 0.077 0.000 1.150 214 R HN 0.096 nan 8.270 nan 0.000 0.478 215 S N 0.383 116.153 115.700 0.116 0.000 2.470 215 S HA 0.096 4.568 4.470 0.003 0.000 0.225 215 S C 1.118 175.815 174.600 0.161 0.000 1.006 215 S CA 0.265 58.538 58.200 0.122 0.000 0.934 215 S CB -0.207 63.029 63.200 0.061 0.000 0.778 215 S HN 1.019 nan 8.310 nan 0.000 0.517 216 G N 0.814 109.682 108.800 0.113 0.000 2.752 216 G HA2 -0.206 3.756 3.960 0.003 0.000 0.234 216 G HA3 -0.206 3.756 3.960 0.003 0.000 0.234 216 G C -0.240 174.718 174.900 0.096 0.000 1.367 216 G CA -0.417 44.725 45.100 0.070 0.000 0.879 216 G HN 0.650 nan 8.290 nan 0.000 0.563 217 T N 0.700 115.318 114.554 0.108 0.000 2.923 217 T HA 0.358 4.710 4.350 0.003 0.000 0.304 217 T C 0.745 175.537 174.700 0.153 0.000 1.044 217 T CA 0.866 63.062 62.100 0.161 0.000 1.141 217 T CB -0.021 69.008 68.868 0.268 0.000 1.023 217 T HN 0.606 nan 8.240 nan 0.000 0.533 218 L N 4.172 125.465 121.223 0.117 0.000 2.323 218 L HA 0.486 4.828 4.340 0.003 0.000 0.265 218 L C -2.056 174.861 176.870 0.078 0.000 1.012 218 L CA -2.664 52.232 54.840 0.093 0.000 0.820 218 L CB 1.327 43.425 42.059 0.065 0.000 1.334 218 L HN 0.395 nan 8.230 nan 0.000 0.427 219 P HA -0.011 nan 4.420 nan 0.000 0.262 219 P C 0.307 177.623 177.300 0.026 0.000 1.182 219 P CA -0.231 62.898 63.100 0.047 0.000 0.761 219 P CB 0.665 32.390 31.700 0.041 0.000 0.795 220 L N 4.001 125.235 121.223 0.019 0.000 1.948 220 L HA -0.173 4.169 4.340 0.003 0.000 0.212 220 L C 2.087 178.947 176.870 -0.017 0.000 1.074 220 L CA 2.268 57.108 54.840 -0.000 0.000 0.753 220 L CB -1.489 40.567 42.059 -0.005 0.000 0.888 220 L HN 0.370 nan 8.230 nan 0.000 0.432 221 T N -0.518 114.030 114.554 -0.011 0.000 2.580 221 T HA -0.294 4.058 4.350 0.003 0.000 0.265 221 T C 1.772 176.452 174.700 -0.033 0.000 1.063 221 T CA 2.036 64.125 62.100 -0.019 0.000 1.170 221 T CB -0.361 68.505 68.868 -0.003 0.000 0.863 221 T HN 0.458 nan 8.240 nan 0.000 0.418 222 Q N 0.114 119.904 119.800 -0.017 0.000 2.268 222 Q HA -0.135 4.207 4.340 0.003 0.000 0.210 222 Q C 2.215 178.189 176.000 -0.044 0.000 0.988 222 Q CA 1.075 56.865 55.803 -0.021 0.000 0.883 222 Q CB -0.319 28.419 28.738 -0.002 0.000 0.911 222 Q HN 0.352 nan 8.270 nan 0.000 0.430 223 L N -0.596 120.599 121.223 -0.048 0.000 2.034 223 L HA -0.093 4.249 4.340 0.003 0.000 0.203 223 L C 2.063 178.846 176.870 -0.145 0.000 1.074 223 L CA 1.128 55.929 54.840 -0.065 0.000 0.748 223 L CB -0.389 41.651 42.059 -0.032 0.000 0.905 223 L HN -0.058 nan 8.230 nan 0.000 0.439 224 V N 0.250 120.066 119.914 -0.164 0.000 2.660 224 V HA -0.307 3.816 4.120 0.003 0.000 0.257 224 V C 1.960 177.741 176.094 -0.522 0.000 1.088 224 V CA 1.873 63.991 62.300 -0.304 0.000 1.106 224 V CB -0.894 30.822 31.823 -0.178 0.000 0.686 224 V HN 0.498 nan 8.190 nan 0.000 0.481 225 D N -0.033 120.192 120.400 -0.291 0.000 2.107 225 D HA -0.006 4.636 4.640 0.003 0.000 0.204 225 D C 1.961 178.124 176.300 -0.228 0.000 0.978 225 D CA 0.930 54.791 54.000 -0.232 0.000 0.852 225 D CB -0.293 40.460 40.800 -0.078 0.000 1.008 225 D HN 0.278 nan 8.370 nan 0.000 0.458 226 L N 0.535 121.676 121.223 -0.138 0.000 2.549 226 L HA -0.112 4.230 4.340 0.003 0.000 0.230 226 L C 2.233 179.042 176.870 -0.103 0.000 1.162 226 L CA -0.053 54.740 54.840 -0.078 0.000 0.834 226 L CB -0.340 41.695 42.059 -0.041 0.000 0.947 226 L HN 0.254 nan 8.230 nan 0.000 0.452 227 C N 1.026 120.175 119.300 -0.252 0.000 2.491 227 C HA -0.185 4.277 4.460 0.003 0.000 0.283 227 C C 1.691 176.595 174.990 -0.144 0.000 1.238 227 C CA 0.475 59.339 59.018 -0.258 0.000 1.735 227 C CB -0.697 26.754 27.740 -0.481 0.000 2.080 227 C HN 0.549 nan 8.230 nan 0.000 0.463 228 F N 0.786 120.731 119.950 -0.009 0.000 2.578 228 F HA 0.497 5.026 4.527 0.004 0.000 0.314 228 F C 0.667 176.472 175.800 0.009 0.000 1.225 228 F CA -0.780 57.204 58.000 -0.026 0.000 1.215 228 F CB -0.750 38.196 39.000 -0.090 0.000 1.448 228 F HN 0.051 nan 8.300 nan 0.000 0.548 229 S N 0.689 116.506 115.700 0.194 0.000 2.537 229 S HA 0.470 4.942 4.470 0.003 0.000 0.246 229 S C 1.618 176.299 174.600 0.135 0.000 1.036 229 S CA 0.289 58.578 58.200 0.150 0.000 1.041 229 S CB -0.822 62.424 63.200 0.075 0.000 0.799 229 S HN 1.139 nan 8.310 nan 0.000 0.456 230 G N 2.437 111.339 108.800 0.169 0.000 2.435 230 G HA2 -0.318 3.644 3.960 0.003 0.000 0.245 230 G HA3 -0.318 3.644 3.960 0.003 0.000 0.245 230 G C 0.983 175.977 174.900 0.156 0.000 1.073 230 G CA 0.621 45.812 45.100 0.152 0.000 0.638 230 G HN 0.518 nan 8.290 nan 0.000 0.521 231 K N 0.520 120.997 120.400 0.128 0.000 2.585 231 K HA 0.050 4.373 4.320 0.003 0.000 0.194 231 K C 0.922 177.592 176.600 0.117 0.000 1.037 231 K CA 0.058 56.399 56.287 0.091 0.000 0.964 231 K CB -0.456 32.081 32.500 0.061 0.000 0.787 231 K HN 0.567 nan 8.250 nan 0.000 0.488 232 F N 2.550 122.524 119.950 0.040 0.000 2.546 232 F HA -0.078 4.451 4.527 0.003 0.000 0.388 232 F C -0.357 175.475 175.800 0.053 0.000 1.051 232 F CA 0.554 58.579 58.000 0.042 0.000 1.130 232 F CB 0.202 39.230 39.000 0.047 0.000 1.044 232 F HN -0.190 nan 8.300 nan 0.000 0.553 233 T N 7.675 121.886 114.554 -0.572 0.000 3.135 233 T HA 0.047 4.399 4.350 0.003 0.000 0.357 233 T C 0.649 175.121 174.700 -0.380 0.000 1.112 233 T CA -0.324 61.436 62.100 -0.566 0.000 1.290 233 T CB -0.179 68.558 68.868 -0.218 0.000 1.018 233 T HN 0.785 nan 8.240 nan 0.000 0.527 234 Y N 2.130 121.957 120.300 -0.788 0.000 2.172 234 Y HA -0.332 4.220 4.550 0.003 0.000 0.280 234 Y C 2.289 178.161 175.900 -0.046 0.000 1.209 234 Y CA 1.300 59.356 58.100 -0.073 0.000 1.171 234 Y CB 0.349 38.881 38.460 0.120 0.000 0.965 234 Y HN 0.474 nan 8.280 nan 0.000 0.520 235 E N 0.712 120.934 120.200 0.036 0.000 2.014 235 E HA -0.131 4.221 4.350 0.003 0.000 0.190 235 E C 0.946 177.548 176.600 0.004 0.000 0.980 235 E CA 0.584 56.973 56.400 -0.019 0.000 0.807 235 E CB -0.501 29.162 29.700 -0.062 0.000 0.770 235 E HN 0.377 nan 8.360 nan 0.000 0.451 239 K N 0.708 121.134 120.400 0.044 0.000 2.444 239 K HA 0.139 4.461 4.320 0.003 0.000 0.193 239 K C 0.692 177.310 176.600 0.031 0.000 1.024 239 K CA 0.049 56.352 56.287 0.028 0.000 1.077 239 K CB 0.238 32.746 32.500 0.013 0.000 0.833 239 K HN -0.039 nan 8.250 nan 0.000 0.517 240 R N 1.123 121.645 120.500 0.036 0.000 3.541 240 R HA 0.292 4.634 4.340 0.003 0.000 0.277 240 R C 0.369 176.695 176.300 0.044 0.000 1.539 240 R CA 0.033 56.151 56.100 0.030 0.000 1.338 240 R CB -0.040 30.271 30.300 0.020 0.000 1.343 240 R HN 0.357 nan 8.270 nan 0.000 0.623 241 I N -2.780 117.821 120.570 0.052 0.000 5.183 241 I HA -0.012 4.160 4.170 0.003 0.000 0.343 241 I C 0.740 176.894 176.117 0.061 0.000 1.230 241 I CA 0.189 61.526 61.300 0.061 0.000 1.473 241 I CB 1.186 39.228 38.000 0.070 0.000 1.569 241 I HN -0.105 nan 8.210 nan 0.000 0.544 242 V N -0.051 119.896 119.914 0.054 0.000 3.380 242 V HA 0.385 4.507 4.120 0.003 0.000 0.277 242 V C 1.363 177.486 176.094 0.047 0.000 1.590 242 V CA 0.809 63.141 62.300 0.054 0.000 1.019 242 V CB 1.045 32.898 31.823 0.051 0.000 0.828 242 V HN 0.389 nan 8.190 nan 0.000 0.427 243 G N 0.293 109.117 108.800 0.040 0.000 2.766 243 G HA2 0.049 4.011 3.960 0.003 0.000 0.201 243 G HA3 0.049 4.011 3.960 0.003 0.000 0.201 243 G C 0.339 175.260 174.900 0.035 0.000 1.177 243 G CA 0.272 45.392 45.100 0.034 0.000 0.773 243 G HN 0.392 nan 8.290 nan 0.000 0.648 244 N N 0.863 119.579 118.700 0.027 0.000 3.091 244 N HA 0.535 5.277 4.740 0.003 0.000 0.255 244 N C -0.121 175.397 175.510 0.014 0.000 1.204 244 N CA 0.351 53.412 53.050 0.020 0.000 0.990 244 N CB 0.516 39.007 38.487 0.007 0.000 1.260 244 N HN 0.483 nan 8.380 nan 0.000 0.502 245 G N -0.461 108.358 108.800 0.032 0.000 2.559 245 G HA2 0.597 4.559 3.960 0.003 0.000 0.291 245 G HA3 0.597 4.559 3.960 0.003 0.000 0.291 245 G C -0.072 174.880 174.900 0.087 0.000 1.424 245 G CA -0.087 45.030 45.100 0.029 0.000 0.786 245 G HN 0.708 nan 8.290 nan 0.000 0.485 246 G N -1.167 107.696 108.800 0.106 0.000 2.553 246 G HA2 -0.139 3.823 3.960 0.003 0.000 0.242 246 G HA3 -0.139 3.823 3.960 0.003 0.000 0.242 246 G C 1.253 176.326 174.900 0.290 0.000 1.277 246 G CA 0.242 45.487 45.100 0.242 0.000 0.910 246 G HN 1.378 nan 8.290 nan 0.000 0.576 247 L N -0.136 121.290 121.223 0.339 0.000 2.081 247 L HA -0.143 4.199 4.340 0.003 0.000 0.212 247 L C 3.167 180.156 176.870 0.199 0.000 1.080 247 L CA 1.938 56.940 54.840 0.270 0.000 0.754 247 L CB -0.915 41.287 42.059 0.239 0.000 0.893 247 L HN 0.517 nan 8.230 nan 0.000 0.433 248 V N 0.021 120.026 119.914 0.151 0.000 2.490 248 V HA -0.265 3.857 4.120 0.003 0.000 0.250 248 V C 2.535 178.678 176.094 0.081 0.000 1.061 248 V CA 1.898 64.258 62.300 0.100 0.000 1.064 248 V CB -0.094 31.774 31.823 0.076 0.000 0.670 248 V HN 0.451 nan 8.190 nan 0.000 0.461 249 A N -1.851 121.007 122.820 0.064 0.000 1.970 249 A HA -0.067 4.256 4.320 0.003 0.000 0.216 249 A C 1.888 179.438 177.584 -0.057 0.000 1.170 249 A CA 1.553 53.567 52.037 -0.039 0.000 0.645 249 A CB -0.509 18.405 19.000 -0.143 0.000 0.816 249 A HN 0.665 nan 8.150 nan 0.000 0.447 250 Y N -0.576 119.740 120.300 0.026 0.000 2.301 250 Y HA 0.190 4.742 4.550 0.004 0.000 0.295 250 Y C 1.914 177.901 175.900 0.146 0.000 1.126 250 Y CA 1.114 59.268 58.100 0.089 0.000 1.154 250 Y CB 0.027 38.448 38.460 -0.066 0.000 1.075 250 Y HN 0.113 nan 8.280 nan 0.000 0.534 251 L N -1.710 119.659 121.223 0.244 0.000 2.590 251 L HA 0.354 4.696 4.340 0.003 0.000 0.227 251 L C 1.372 178.313 176.870 0.120 0.000 1.099 251 L CA 0.606 55.548 54.840 0.170 0.000 0.872 251 L CB -0.010 42.103 42.059 0.091 0.000 1.088 251 L HN 0.377 nan 8.230 nan 0.000 0.479 252 G N 0.787 109.649 108.800 0.104 0.000 2.137 252 G HA2 -0.251 3.711 3.960 0.003 0.000 0.237 252 G HA3 -0.251 3.711 3.960 0.003 0.000 0.237 252 G C 0.198 175.131 174.900 0.055 0.000 1.002 252 G CA 0.430 45.571 45.100 0.070 0.000 0.702 252 G HN 0.351 nan 8.290 nan 0.000 0.515 253 T N -1.525 113.066 114.554 0.061 0.000 2.957 253 T HA 0.599 4.951 4.350 0.003 0.000 0.336 253 T C 0.703 175.438 174.700 0.059 0.000 1.462 253 T CA 0.875 63.003 62.100 0.047 0.000 1.073 253 T CB 1.109 69.994 68.868 0.029 0.000 1.319 253 T HN 1.233 nan 8.240 nan 0.000 0.485 254 S N 1.831 117.563 115.700 0.053 0.000 2.593 254 S HA 0.271 4.743 4.470 0.003 0.000 0.236 254 S C 0.007 174.639 174.600 0.053 0.000 0.991 254 S CA -0.454 57.786 58.200 0.067 0.000 0.963 254 S CB 0.127 63.366 63.200 0.066 0.000 0.865 254 S HN 0.679 nan 8.310 nan 0.000 0.488 255 D N 1.842 122.261 120.400 0.032 0.000 2.396 255 D HA 0.529 5.171 4.640 0.003 0.000 0.225 255 D C 1.182 177.479 176.300 -0.006 0.000 1.121 255 D CA -0.051 53.959 54.000 0.016 0.000 0.853 255 D CB 1.587 42.390 40.800 0.004 0.000 1.043 255 D HN 0.194 nan 8.370 nan 0.000 0.500 256 A N 5.392 128.220 122.820 0.014 0.000 1.940 256 A HA -0.205 4.117 4.320 0.003 0.000 0.219 256 A C 2.073 179.601 177.584 -0.092 0.000 1.176 256 A CA 1.083 53.107 52.037 -0.021 0.000 0.631 256 A CB -0.165 18.896 19.000 0.101 0.000 0.814 256 A HN 0.663 nan 8.150 nan 0.000 0.446 257 R N -0.810 119.667 120.500 -0.038 0.000 2.120 257 R HA -0.110 4.232 4.340 0.003 0.000 0.234 257 R C 2.094 178.355 176.300 -0.065 0.000 1.123 257 R CA 1.190 57.264 56.100 -0.042 0.000 0.975 257 R CB -0.231 30.055 30.300 -0.024 0.000 0.866 257 R HN 0.523 nan 8.270 nan 0.000 0.446 258 E N 0.656 120.818 120.200 -0.063 0.000 2.072 258 E HA -0.100 4.252 4.350 0.003 0.000 0.190 258 E C 2.042 178.580 176.600 -0.103 0.000 0.982 258 E CA 0.931 57.295 56.400 -0.060 0.000 0.803 258 E CB 0.140 29.819 29.700 -0.035 0.000 0.755 258 E HN 0.082 nan 8.360 nan 0.000 0.453 259 V N 0.660 120.474 119.914 -0.166 0.000 2.427 259 V HA -0.205 3.917 4.120 0.003 0.000 0.248 259 V C 2.583 178.460 176.094 -0.363 0.000 1.051 259 V CA 1.219 63.356 62.300 -0.272 0.000 1.048 259 V CB -0.370 31.213 31.823 -0.400 0.000 0.666 259 V HN 0.081 nan 8.190 nan 0.000 0.456 260 V N 0.031 119.729 119.914 -0.361 0.000 2.427 260 V HA -0.238 3.884 4.120 0.003 0.000 0.248 260 V C 2.536 178.549 176.094 -0.135 0.000 1.051 260 V CA 2.228 64.356 62.300 -0.287 0.000 1.048 260 V CB -0.797 30.972 31.823 -0.090 0.000 0.666 260 V HN 0.504 nan 8.190 nan 0.000 0.456 261 R N 0.240 120.685 120.500 -0.091 0.000 2.073 261 R HA -0.157 4.185 4.340 0.003 0.000 0.234 261 R C 2.567 178.837 176.300 -0.049 0.000 1.134 261 R CA 1.632 57.707 56.100 -0.042 0.000 0.952 261 R CB -0.195 30.085 30.300 -0.033 0.000 0.850 261 R HN 0.415 nan 8.270 nan 0.000 0.433 262 R N 0.124 120.578 120.500 -0.076 0.000 2.081 262 R HA -0.108 4.234 4.340 0.003 0.000 0.235 262 R C 2.353 178.613 176.300 -0.067 0.000 1.131 262 R CA 1.703 57.768 56.100 -0.057 0.000 0.960 262 R CB -0.386 29.880 30.300 -0.056 0.000 0.856 262 R HN 0.338 nan 8.270 nan 0.000 0.436 263 I N 1.033 121.517 120.570 -0.144 0.000 2.286 263 I HA -0.260 3.912 4.170 0.003 0.000 0.248 263 I C 1.935 178.016 176.117 -0.061 0.000 1.115 263 I CA 1.374 62.571 61.300 -0.171 0.000 1.392 263 I CB -0.183 37.538 38.000 -0.464 0.000 1.065 263 I HN 0.120 nan 8.210 nan 0.000 0.418 264 K N 0.525 120.917 120.400 -0.013 0.000 2.365 264 K HA -0.114 4.208 4.320 0.003 0.000 0.199 264 K C 1.549 178.176 176.600 0.044 0.000 1.045 264 K CA 0.772 57.099 56.287 0.067 0.000 0.962 264 K CB -0.008 32.542 32.500 0.084 0.000 0.759 264 K HN 0.484 nan 8.250 nan 0.000 0.469 265 Q N -0.646 119.166 119.800 0.020 0.000 2.319 265 Q HA 0.104 4.446 4.340 0.003 0.000 0.202 265 Q C 0.715 176.732 176.000 0.028 0.000 0.896 265 Q CA 0.377 56.193 55.803 0.022 0.000 0.942 265 Q CB 1.007 29.753 28.738 0.013 0.000 1.083 265 Q HN 0.446 nan 8.270 nan 0.000 0.510 266 G N 1.603 110.422 108.800 0.031 0.000 2.176 266 G HA2 -0.231 3.731 3.960 0.003 0.000 0.232 266 G HA3 -0.231 3.731 3.960 0.003 0.000 0.232 266 G C -0.183 174.742 174.900 0.041 0.000 0.986 266 G CA -0.010 45.114 45.100 0.040 0.000 0.643 266 G HN 0.383 nan 8.290 nan 0.000 0.522 267 D N 0.897 121.316 120.400 0.032 0.000 2.412 267 D HA 0.216 4.858 4.640 0.003 0.000 0.257 267 D C 1.383 177.721 176.300 0.064 0.000 1.217 267 D CA 0.340 54.370 54.000 0.051 0.000 0.897 267 D CB 0.427 41.249 40.800 0.036 0.000 1.132 267 D HN 0.577 nan 8.370 nan 0.000 0.493 268 E N 3.126 123.388 120.200 0.103 0.000 2.216 268 E HA -0.050 4.302 4.350 0.003 0.000 0.192 268 E C 1.532 178.244 176.600 0.186 0.000 0.973 268 E CA -0.113 56.357 56.400 0.117 0.000 0.851 268 E CB 0.246 30.011 29.700 0.109 0.000 0.804 268 E HN 0.689 nan 8.360 nan 0.000 0.477 269 W N 1.585 122.887 121.300 0.003 0.000 2.418 269 W HA -0.066 4.596 4.660 0.003 0.000 0.292 269 W C 2.015 178.538 176.519 0.006 0.000 1.213 269 W CA 1.232 58.580 57.345 0.005 0.000 1.283 269 W CB 0.144 29.616 29.460 0.020 0.000 1.119 269 W HN 0.045 nan 8.180 nan 0.000 0.542 270 A N 1.089 123.936 122.820 0.045 0.000 1.877 270 A HA -0.270 4.053 4.320 0.003 0.000 0.216 270 A C 1.981 179.508 177.584 -0.096 0.000 1.186 270 A CA 2.092 54.076 52.037 -0.089 0.000 0.620 270 A CB -1.038 17.938 19.000 -0.041 0.000 0.822 270 A HN 0.338 nan 8.150 nan 0.000 0.443 271 K N -0.649 119.729 120.400 -0.037 0.000 2.147 271 K HA -0.124 4.198 4.320 0.003 0.000 0.205 271 K C 2.284 178.877 176.600 -0.011 0.000 1.049 271 K CA 1.364 57.665 56.287 0.023 0.000 0.936 271 K CB -0.156 32.365 32.500 0.035 0.000 0.722 271 K HN 0.414 nan 8.250 nan 0.000 0.446 272 R N 0.003 120.446 120.500 -0.096 0.000 2.115 272 R HA -0.051 4.291 4.340 0.003 0.000 0.226 272 R C 1.893 178.010 176.300 -0.305 0.000 1.100 272 R CA 1.052 57.045 56.100 -0.178 0.000 0.980 272 R CB 0.150 30.390 30.300 -0.101 0.000 0.875 272 R HN 0.071 nan 8.270 nan 0.000 0.445 273 V N -0.255 119.399 119.914 -0.432 0.000 2.535 273 V HA -0.167 3.955 4.120 0.003 0.000 0.246 273 V C 1.720 177.767 176.094 -0.078 0.000 1.045 273 V CA 1.124 63.132 62.300 -0.487 0.000 1.058 273 V CB -0.537 30.785 31.823 -0.835 0.000 0.689 273 V HN 0.317 nan 8.190 nan 0.000 0.461 274 Y N 1.604 121.826 120.300 -0.130 0.000 2.163 274 Y HA -0.198 4.353 4.550 0.003 0.000 0.288 274 Y C 2.743 178.696 175.900 0.087 0.000 1.136 274 Y CA 2.107 60.225 58.100 0.031 0.000 1.147 274 Y CB -0.330 38.176 38.460 0.077 0.000 0.987 274 Y HN 0.108 nan 8.280 nan 0.000 0.509 275 R N 0.796 121.290 120.500 -0.010 0.000 2.159 275 R HA -0.032 4.310 4.340 0.003 0.000 0.237 275 R C 1.067 177.208 176.300 -0.266 0.000 1.131 275 R CA 0.682 56.512 56.100 -0.450 0.000 0.982 275 R CB -0.471 29.352 30.300 -0.794 0.000 0.868 275 R HN 0.321 nan 8.270 nan 0.000 0.453 279 Y N 1.699 121.933 120.300 -0.111 0.000 2.151 279 Y HA -0.264 4.288 4.550 0.003 0.000 0.284 279 Y C 2.439 178.345 175.900 0.010 0.000 1.166 279 Y CA 2.937 61.001 58.100 -0.059 0.000 1.163 279 Y CB -0.100 38.309 38.460 -0.085 0.000 0.974 279 Y HN 0.483 nan 8.280 nan 0.000 0.511 280 Q N -0.403 119.438 119.800 0.069 0.000 2.083 280 Q HA -0.137 4.205 4.340 0.003 0.000 0.198 280 Q C 2.371 178.447 176.000 0.126 0.000 0.969 280 Q CA 1.740 57.610 55.803 0.112 0.000 0.838 280 Q CB -0.132 28.647 28.738 0.068 0.000 0.900 280 Q HN 0.555 nan 8.270 nan 0.000 0.436 281 I N 0.725 121.281 120.570 -0.023 0.000 2.208 281 I HA -0.301 3.871 4.170 0.003 0.000 0.245 281 I C 2.428 178.586 176.117 0.068 0.000 1.097 281 I CA 1.017 62.311 61.300 -0.009 0.000 1.363 281 I CB -0.386 37.569 38.000 -0.076 0.000 1.051 281 I HN 0.156 nan 8.210 nan 0.000 0.413 282 A N 0.861 123.695 122.820 0.023 0.000 1.877 282 A HA -0.246 4.076 4.320 0.003 0.000 0.216 282 A C 2.306 179.896 177.584 0.009 0.000 1.186 282 A CA 1.789 53.834 52.037 0.013 0.000 0.620 282 A CB -0.486 18.504 19.000 -0.017 0.000 0.822 282 A HN 0.321 nan 8.150 nan 0.000 0.443 283 K N -1.331 119.049 120.400 -0.034 0.000 2.032 283 K HA -0.178 4.144 4.320 0.003 0.000 0.209 283 K C 1.982 178.569 176.600 -0.022 0.000 1.048 283 K CA 1.543 57.784 56.287 -0.077 0.000 0.927 283 K CB -0.252 32.160 32.500 -0.148 0.000 0.712 283 K HN 0.722 nan 8.250 nan 0.000 0.441 284 W N 1.076 122.330 121.300 -0.077 0.000 2.388 284 W HA -0.081 4.580 4.660 0.003 0.000 0.294 284 W C 1.821 178.313 176.519 -0.045 0.000 1.212 284 W CA 0.915 58.230 57.345 -0.051 0.000 1.271 284 W CB -0.165 29.269 29.460 -0.045 0.000 1.126 284 W HN 0.073 nan 8.180 nan 0.000 0.535 285 I N -0.019 120.648 120.570 0.161 0.000 2.361 285 I HA -0.201 3.971 4.170 0.003 0.000 0.251 285 I C 2.601 178.722 176.117 0.007 0.000 1.133 285 I CA 1.458 62.800 61.300 0.071 0.000 1.413 285 I CB -0.966 37.058 38.000 0.041 0.000 1.073 285 I HN -0.102 nan 8.210 nan 0.000 0.424 286 G N 0.714 109.511 108.800 -0.006 0.000 2.408 286 G HA2 -0.132 3.830 3.960 0.003 0.000 0.217 286 G HA3 -0.132 3.830 3.960 0.003 0.000 0.217 286 G C 1.075 175.944 174.900 -0.051 0.000 1.150 286 G CA 0.124 45.210 45.100 -0.024 0.000 0.776 286 G HN 0.260 nan 8.290 nan 0.000 0.542 290 A N 0.213 123.012 122.820 -0.034 0.000 2.015 290 A HA 0.242 4.564 4.320 0.003 0.000 0.219 290 A C 1.914 179.482 177.584 -0.027 0.000 1.163 290 A CA 1.918 53.939 52.037 -0.026 0.000 0.646 290 A CB -0.588 18.394 19.000 -0.031 0.000 0.806 290 A HN 0.802 nan 8.150 nan 0.000 0.448 291 V N -0.255 119.642 119.914 -0.029 0.000 2.548 291 V HA -0.132 3.990 4.120 0.003 0.000 0.249 291 V C 2.022 178.104 176.094 -0.021 0.000 1.055 291 V CA 1.492 63.778 62.300 -0.025 0.000 1.065 291 V CB -0.480 31.328 31.823 -0.025 0.000 0.681 291 V HN 0.573 nan 8.190 nan 0.000 0.462 292 L N -0.419 120.791 121.223 -0.020 0.000 2.629 292 L HA 0.183 4.525 4.340 0.003 0.000 0.230 292 L C 0.988 177.845 176.870 -0.022 0.000 1.151 292 L CA 0.180 55.009 54.840 -0.018 0.000 0.924 292 L CB -0.401 41.648 42.059 -0.015 0.000 1.137 292 L HN 0.308 nan 8.230 nan 0.000 0.457 293 K N 0.137 120.525 120.400 -0.021 0.000 3.069 293 K HA -0.266 4.056 4.320 0.003 0.000 0.267 293 K C 1.141 177.729 176.600 -0.020 0.000 1.082 293 K CA 0.330 56.607 56.287 -0.017 0.000 0.782 293 K CB -1.922 30.568 32.500 -0.015 0.000 1.230 293 K HN 0.632 nan 8.250 nan 0.000 0.488 294 G N 0.247 109.030 108.800 -0.029 0.000 2.234 294 G HA2 -0.306 3.656 3.960 0.003 0.000 0.260 294 G HA3 -0.306 3.656 3.960 0.003 0.000 0.260 294 G C -0.112 174.758 174.900 -0.050 0.000 0.987 294 G CA 0.409 45.486 45.100 -0.039 0.000 0.625 294 G HN 0.358 nan 8.290 nan 0.000 0.532 295 E N 1.053 121.228 120.200 -0.041 0.000 1.842 295 E HA 0.397 4.749 4.350 0.003 0.000 0.278 295 E C -0.031 176.539 176.600 -0.050 0.000 1.171 295 E CA 0.170 56.544 56.400 -0.044 0.000 1.127 295 E CB 0.672 30.353 29.700 -0.032 0.000 1.100 295 E HN 0.309 nan 8.360 nan 0.000 0.456 296 V N 2.758 122.626 119.914 -0.076 0.000 2.487 296 V HA 0.114 4.236 4.120 0.003 0.000 0.298 296 V C 0.873 176.883 176.094 -0.140 0.000 1.028 296 V CA -0.705 61.548 62.300 -0.079 0.000 0.860 296 V CB 2.065 33.836 31.823 -0.087 0.000 0.991 296 V HN 0.337 nan 8.190 nan 0.000 0.427 297 D N 2.824 123.146 120.400 -0.130 0.000 2.144 297 D HA 0.123 4.765 4.640 0.003 0.000 0.207 297 D C -0.071 175.830 176.300 -0.665 0.000 0.970 297 D CA 1.756 55.562 54.000 -0.322 0.000 0.853 297 D CB 0.365 41.103 40.800 -0.103 0.000 1.007 297 D HN 0.425 nan 8.370 nan 0.000 0.469 298 F N -0.506 119.433 119.950 -0.019 0.000 2.613 298 F HA 0.438 4.967 4.527 0.003 0.000 0.310 298 F C -0.358 175.428 175.800 -0.023 0.000 1.085 298 F CA -0.931 57.057 58.000 -0.020 0.000 0.945 298 F CB 2.022 41.012 39.000 -0.017 0.000 1.298 298 F HN -0.363 nan 8.300 nan 0.000 0.455 299 I N 3.072 123.752 120.570 0.184 0.000 2.339 299 I HA 0.475 4.648 4.170 0.003 0.000 0.290 299 I C -1.076 175.107 176.117 0.110 0.000 0.994 299 I CA -0.878 60.481 61.300 0.099 0.000 1.191 299 I CB 1.482 39.505 38.000 0.039 0.000 1.343 299 I HN 0.184 nan 8.210 nan 0.000 0.458 300 V N 7.535 127.491 119.914 0.071 0.000 2.409 300 V HA 0.396 4.518 4.120 0.003 0.000 0.291 300 V C -0.020 176.104 176.094 0.051 0.000 1.020 300 V CA -0.611 61.715 62.300 0.045 0.000 0.848 300 V CB 1.686 33.476 31.823 -0.056 0.000 0.990 300 V HN 0.474 nan 8.190 nan 0.000 0.430 301 L N 4.559 125.821 121.223 0.064 0.000 2.257 301 L HA 0.678 5.020 4.340 0.003 0.000 0.290 301 L C 0.248 177.146 176.870 0.045 0.000 1.044 301 L CA 0.192 55.056 54.840 0.040 0.000 0.810 301 L CB 1.467 43.540 42.059 0.024 0.000 1.193 301 L HN 0.733 nan 8.230 nan 0.000 0.425 302 T N 1.686 116.256 114.554 0.027 0.000 2.865 302 T HA 0.863 5.215 4.350 0.003 0.000 0.294 302 T C -0.258 174.404 174.700 -0.062 0.000 1.119 302 T CA 0.327 62.447 62.100 0.033 0.000 1.007 302 T CB 1.944 70.878 68.868 0.111 0.000 1.225 302 T HN 1.015 nan 8.240 nan 0.000 0.515 303 G N 0.266 109.025 108.800 -0.068 0.000 2.592 303 G HA2 0.213 4.175 3.960 0.003 0.000 0.684 303 G HA3 0.213 4.175 3.960 0.003 0.000 0.684 303 G C 0.808 175.626 174.900 -0.136 0.000 1.291 303 G CA 0.011 45.005 45.100 -0.178 0.000 0.891 303 G HN 1.372 nan 8.290 nan 0.000 0.544 304 G N -0.602 108.168 108.800 -0.051 0.000 2.476 304 G HA2 -0.064 3.898 3.960 0.003 0.000 0.218 304 G HA3 -0.064 3.898 3.960 0.003 0.000 0.218 304 G C 1.941 176.900 174.900 0.097 0.000 1.164 304 G CA 1.458 46.627 45.100 0.115 0.000 0.768 304 G HN 1.000 nan 8.290 nan 0.000 0.560 305 L N 0.813 122.036 121.223 -0.000 0.000 2.353 305 L HA -0.020 4.322 4.340 0.003 0.000 0.220 305 L C 3.151 180.020 176.870 -0.002 0.000 1.133 305 L CA 0.543 55.396 54.840 0.022 0.000 0.798 305 L CB -0.263 41.782 42.059 -0.022 0.000 0.922 305 L HN 0.324 nan 8.230 nan 0.000 0.445 306 A N -1.308 121.462 122.820 -0.084 0.000 2.168 306 A HA -0.150 4.172 4.320 0.003 0.000 0.215 306 A C 1.933 179.449 177.584 -0.113 0.000 1.152 306 A CA 0.753 52.723 52.037 -0.111 0.000 0.716 306 A CB -0.555 18.354 19.000 -0.152 0.000 0.794 306 A HN 0.401 nan 8.150 nan 0.000 0.465 307 H N -0.242 118.828 119.070 0.001 0.000 2.462 307 H HA 0.016 4.574 4.556 0.003 0.000 0.292 307 H C 0.480 175.809 175.328 0.002 0.000 1.049 307 H CA 0.818 56.865 56.048 -0.003 0.000 1.334 307 H CB 0.136 29.899 29.762 0.001 0.000 1.404 307 H HN 0.421 nan 8.280 nan 0.000 0.544 308 E N 2.439 122.723 120.200 0.140 0.000 1.858 308 E HA -0.033 4.319 4.350 0.003 0.000 0.267 308 E C 0.533 177.159 176.600 0.043 0.000 1.215 308 E CA -0.044 56.422 56.400 0.111 0.000 0.952 308 E CB 0.107 29.918 29.700 0.186 0.000 1.058 308 E HN 0.586 nan 8.360 nan 0.000 0.407 309 K N 2.378 122.776 120.400 -0.002 0.000 2.404 309 K HA 0.116 4.438 4.320 0.003 0.000 0.194 309 K C 0.869 177.373 176.600 -0.160 0.000 1.023 309 K CA 0.093 56.341 56.287 -0.066 0.000 1.094 309 K CB 0.476 32.944 32.500 -0.053 0.000 0.841 309 K HN 0.200 nan 8.250 nan 0.000 0.523 310 E N 0.252 120.332 120.200 -0.200 0.000 2.102 310 E HA 0.012 4.364 4.350 0.003 0.000 0.190 310 E C 0.733 176.807 176.600 -0.877 0.000 0.971 310 E CA 0.947 57.053 56.400 -0.491 0.000 0.821 310 E CB 0.017 29.440 29.700 -0.462 0.000 0.777 310 E HN 0.311 nan 8.360 nan 0.000 0.460 311 F N -0.713 119.009 119.950 -0.380 0.000 2.362 311 F HA 0.107 4.636 4.527 0.004 0.000 0.264 311 F C 1.771 177.031 175.800 -0.900 0.000 0.905 311 F CA -0.487 56.964 58.000 -0.915 0.000 1.142 311 F CB -0.566 37.849 39.000 -0.975 0.000 1.250 311 F HN -0.134 nan 8.300 nan 0.000 0.771 312 L N 0.839 121.942 121.223 -0.201 0.000 1.951 312 L HA -0.218 4.124 4.340 0.003 0.000 0.222 312 L C 2.284 179.137 176.870 -0.027 0.000 1.078 312 L CA 1.837 56.619 54.840 -0.097 0.000 0.778 312 L CB -0.912 41.102 42.059 -0.075 0.000 0.893 312 L HN 0.047 nan 8.230 nan 0.000 0.436 313 V N -0.040 119.848 119.914 -0.043 0.000 2.282 313 V HA -0.266 3.856 4.120 0.003 0.000 0.249 313 V C -0.105 175.986 176.094 -0.006 0.000 1.057 313 V CA 2.605 64.893 62.300 -0.019 0.000 1.032 313 V CB -1.820 29.985 31.823 -0.031 0.000 0.645 313 V HN 0.406 nan 8.190 nan 0.000 0.447 314 P HA -0.116 nan 4.420 nan 0.000 0.218 314 P C 1.385 178.758 177.300 0.121 0.000 1.149 314 P CA 1.264 64.344 63.100 -0.033 0.000 0.817 314 P CB -0.102 31.507 31.700 -0.151 0.000 0.785 315 W N -0.446 120.881 121.300 0.045 0.000 2.381 315 W HA -0.016 4.646 4.660 0.002 0.000 0.301 315 W C 2.157 178.700 176.519 0.041 0.000 1.205 315 W CA 0.585 57.962 57.345 0.053 0.000 1.285 315 W CB -1.429 28.062 29.460 0.053 0.000 1.133 315 W HN -0.049 nan 8.180 nan 0.000 0.521 316 I N -0.158 120.566 120.570 0.255 0.000 2.252 316 I HA -0.294 3.878 4.170 0.003 0.000 0.245 316 I C 2.241 178.432 176.117 0.123 0.000 1.102 316 I CA 1.643 63.031 61.300 0.146 0.000 1.385 316 I CB -0.997 37.054 38.000 0.086 0.000 1.064 316 I HN -0.141 nan 8.210 nan 0.000 0.414 317 T N 0.723 115.344 114.554 0.111 0.000 2.720 317 T HA -0.216 4.136 4.350 0.003 0.000 0.268 317 T C 1.916 176.686 174.700 0.116 0.000 1.037 317 T CA 1.407 63.563 62.100 0.093 0.000 1.144 317 T CB -0.184 68.727 68.868 0.072 0.000 0.864 317 T HN 0.293 nan 8.240 nan 0.000 0.444 318 K N 0.632 121.117 120.400 0.142 0.000 2.063 318 K HA -0.053 4.270 4.320 0.003 0.000 0.208 318 K C 2.577 179.274 176.600 0.161 0.000 1.048 318 K CA 1.132 57.506 56.287 0.145 0.000 0.928 318 K CB -0.099 32.498 32.500 0.162 0.000 0.713 318 K HN 0.315 nan 8.250 nan 0.000 0.442 319 R N 0.318 120.917 120.500 0.166 0.000 2.115 319 R HA -0.054 4.289 4.340 0.003 0.000 0.226 319 R C 1.999 178.481 176.300 0.304 0.000 1.100 319 R CA 1.435 57.647 56.100 0.186 0.000 0.980 319 R CB -0.077 30.302 30.300 0.131 0.000 0.875 319 R HN 0.191 nan 8.270 nan 0.000 0.445 320 V N -1.768 118.263 119.914 0.196 0.000 3.477 320 V HA 0.138 4.260 4.120 0.003 0.000 0.297 320 V C 1.651 177.703 176.094 -0.071 0.000 1.433 320 V CA 0.380 62.714 62.300 0.057 0.000 1.052 320 V CB 0.730 32.533 31.823 -0.034 0.000 0.895 320 V HN 0.154 nan 8.190 nan 0.000 0.438 321 S N 1.502 117.248 115.700 0.078 0.000 2.507 321 S HA -0.124 4.348 4.470 0.003 0.000 0.235 321 S C 1.618 176.238 174.600 0.034 0.000 0.988 321 S CA 1.257 59.479 58.200 0.037 0.000 0.944 321 S CB -1.107 62.140 63.200 0.079 0.000 0.762 321 S HN 0.932 nan 8.310 nan 0.000 0.526 322 F N 0.592 120.546 119.950 0.007 0.000 2.502 322 F HA 0.340 4.869 4.527 0.003 0.000 0.298 322 F C 1.537 177.330 175.800 -0.012 0.000 1.111 322 F CA -0.006 57.992 58.000 -0.003 0.000 1.445 322 F CB -0.507 38.491 39.000 -0.003 0.000 1.081 322 F HN 0.151 nan 8.300 nan 0.000 0.558 323 I N 0.570 120.686 120.570 -0.756 0.000 2.339 323 I HA 0.272 4.444 4.170 0.003 0.000 0.245 323 I C 1.119 177.071 176.117 -0.274 0.000 1.096 323 I CA 0.729 61.674 61.300 -0.592 0.000 1.408 323 I CB -0.232 37.368 38.000 -0.666 0.000 1.092 323 I HN 0.279 nan 8.210 nan 0.000 0.423 324 A N -0.150 122.542 122.820 -0.214 0.000 2.569 324 A HA 0.482 4.805 4.320 0.003 0.000 0.292 324 A C -2.724 174.806 177.584 -0.090 0.000 1.032 324 A CA -0.890 51.050 52.037 -0.162 0.000 0.669 324 A CB 0.134 19.022 19.000 -0.186 0.000 1.290 324 A HN -0.160 nan 8.150 nan 0.000 0.422 325 P HA 0.328 nan 4.420 nan 0.000 0.268 325 P C -0.426 176.961 177.300 0.145 0.000 1.208 325 P CA 0.166 63.298 63.100 0.054 0.000 0.777 325 P CB 0.588 32.347 31.700 0.097 0.000 0.875 326 V N 3.730 123.724 119.914 0.133 0.000 2.427 326 V HA 0.327 4.449 4.120 0.003 0.000 0.286 326 V C 0.532 176.712 176.094 0.143 0.000 1.034 326 V CA -0.514 61.863 62.300 0.129 0.000 0.893 326 V CB 1.025 32.896 31.823 0.079 0.000 0.982 326 V HN 0.358 nan 8.190 nan 0.000 0.452 327 L N 5.026 126.338 121.223 0.148 0.000 2.341 327 L HA 0.631 4.973 4.340 0.003 0.000 0.278 327 L C -0.727 176.244 176.870 0.168 0.000 1.005 327 L CA -0.821 54.106 54.840 0.145 0.000 0.818 327 L CB 2.197 44.330 42.059 0.124 0.000 1.259 327 L HN 0.344 nan 8.230 nan 0.000 0.418 328 V N 3.306 123.295 119.914 0.125 0.000 2.347 328 V HA 0.332 4.454 4.120 0.003 0.000 0.280 328 V C -0.694 175.427 176.094 0.045 0.000 1.021 328 V CA -0.160 62.188 62.300 0.079 0.000 0.847 328 V CB 1.261 33.075 31.823 -0.014 0.000 0.990 328 V HN 0.441 nan 8.190 nan 0.000 0.444 329 F N 5.820 125.720 119.950 -0.083 0.000 2.449 329 F HA 0.455 4.984 4.527 0.003 0.000 0.329 329 F C -2.168 173.562 175.800 -0.117 0.000 1.245 329 F CA -2.604 55.344 58.000 -0.086 0.000 1.193 329 F CB 1.102 40.059 39.000 -0.072 0.000 1.425 329 F HN 0.379 nan 8.300 nan 0.000 0.544 330 P HA 0.182 nan 4.420 nan 0.000 0.266 330 P C 0.744 177.903 177.300 -0.235 0.000 1.186 330 P CA 1.039 63.921 63.100 -0.364 0.000 0.767 330 P CB 0.647 31.988 31.700 -0.598 0.000 0.820 331 G N 1.099 109.746 108.800 -0.256 0.000 2.539 331 G HA2 0.002 3.964 3.960 0.003 0.000 0.256 331 G HA3 0.002 3.964 3.960 0.003 0.000 0.256 331 G C -0.397 174.563 174.900 0.099 0.000 1.233 331 G CA 0.052 45.184 45.100 0.052 0.000 0.936 331 G HN 0.998 nan 8.290 nan 0.000 0.571 332 S N -1.131 114.644 115.700 0.123 0.000 2.697 332 S HA 0.401 4.873 4.470 0.003 0.000 0.313 332 S C -1.544 173.115 174.600 0.097 0.000 0.954 332 S CA 0.451 58.722 58.200 0.119 0.000 0.831 332 S CB 0.974 64.274 63.200 0.167 0.000 1.030 332 S HN 1.505 nan 8.310 nan 0.000 0.466 333 N N 3.337 122.081 118.700 0.073 0.000 2.706 333 N HA 0.311 5.053 4.740 0.003 0.000 0.240 333 N C 0.820 176.352 175.510 0.037 0.000 1.039 333 N CA -0.292 52.798 53.050 0.067 0.000 0.888 333 N CB 1.129 39.663 38.487 0.078 0.000 1.128 333 N HN 0.777 nan 8.380 nan 0.000 0.512 334 E N 1.271 121.488 120.200 0.029 0.000 2.077 334 E HA -0.196 4.156 4.350 0.003 0.000 0.193 334 E C 0.559 177.153 176.600 -0.009 0.000 0.989 334 E CA 1.382 57.777 56.400 -0.008 0.000 0.800 334 E CB 0.424 30.113 29.700 -0.018 0.000 0.746 334 E HN 0.537 nan 8.360 nan 0.000 0.452 335 E N 0.918 121.142 120.200 0.042 0.000 2.023 335 E HA -0.206 4.146 4.350 0.003 0.000 0.196 335 E C 1.882 178.464 176.600 -0.029 0.000 1.003 335 E CA 1.214 57.663 56.400 0.082 0.000 0.809 335 E CB -0.127 29.705 29.700 0.220 0.000 0.755 335 E HN 0.057 nan 8.360 nan 0.000 0.449 336 K N 0.154 120.571 120.400 0.028 0.000 2.103 336 K HA -0.155 4.167 4.320 0.003 0.000 0.207 336 K C 2.040 178.509 176.600 -0.218 0.000 1.048 336 K CA 1.322 57.533 56.287 -0.126 0.000 0.930 336 K CB -0.170 32.381 32.500 0.085 0.000 0.716 336 K HN 0.153 nan 8.250 nan 0.000 0.444 337 A N 1.217 123.966 122.820 -0.118 0.000 1.877 337 A HA -0.133 4.189 4.320 0.003 0.000 0.216 337 A C 2.109 179.599 177.584 -0.156 0.000 1.186 337 A CA 1.386 53.349 52.037 -0.122 0.000 0.620 337 A CB -0.574 18.373 19.000 -0.088 0.000 0.822 337 A HN 0.313 nan 8.150 nan 0.000 0.443 338 L N -0.902 120.231 121.223 -0.151 0.000 2.056 338 L HA -0.142 4.200 4.340 0.003 0.000 0.207 338 L C 3.090 179.847 176.870 -0.188 0.000 1.078 338 L CA 1.034 55.792 54.840 -0.135 0.000 0.749 338 L CB -0.577 41.433 42.059 -0.082 0.000 0.901 338 L HN 0.416 nan 8.230 nan 0.000 0.433 339 A N 0.155 122.781 122.820 -0.324 0.000 1.933 339 A HA -0.139 4.183 4.320 0.003 0.000 0.218 339 A C 2.259 179.638 177.584 -0.342 0.000 1.175 339 A CA 1.357 53.142 52.037 -0.420 0.000 0.628 339 A CB -0.669 17.687 19.000 -1.074 0.000 0.814 339 A HN 0.359 nan 8.150 nan 0.000 0.444 340 L N -0.459 120.563 121.223 -0.335 0.000 2.093 340 L HA -0.132 4.210 4.340 0.003 0.000 0.208 340 L C 2.727 179.482 176.870 -0.192 0.000 1.085 340 L CA 1.348 56.055 54.840 -0.223 0.000 0.755 340 L CB -0.410 41.544 42.059 -0.176 0.000 0.904 340 L HN 0.307 nan 8.230 nan 0.000 0.435 341 S N 0.009 115.594 115.700 -0.191 0.000 2.402 341 S HA -0.102 4.370 4.470 0.003 0.000 0.229 341 S C 2.112 176.560 174.600 -0.252 0.000 1.021 341 S CA 1.111 59.197 58.200 -0.190 0.000 0.974 341 S CB -0.145 62.960 63.200 -0.159 0.000 0.800 341 S HN 0.496 nan 8.310 nan 0.000 0.484 342 A N 0.821 123.490 122.820 -0.252 0.000 2.021 342 A HA 0.169 4.491 4.320 0.003 0.000 0.216 342 A C 1.994 179.384 177.584 -0.324 0.000 1.163 342 A CA 0.593 52.435 52.037 -0.325 0.000 0.676 342 A CB -0.396 18.502 19.000 -0.171 0.000 0.818 342 A HN 0.397 nan 8.150 nan 0.000 0.453 343 L N -0.286 120.783 121.223 -0.256 0.000 2.072 343 L HA 0.019 4.362 4.340 0.003 0.000 0.205 343 L C 2.320 179.011 176.870 -0.298 0.000 1.079 343 L CA 1.802 56.479 54.840 -0.272 0.000 0.752 343 L CB -0.629 41.336 42.059 -0.156 0.000 0.906 343 L HN 0.323 nan 8.230 nan 0.000 0.436 344 R N -1.314 119.046 120.500 -0.233 0.000 2.091 344 R HA -0.147 4.195 4.340 0.003 0.000 0.238 344 R C 2.140 178.298 176.300 -0.236 0.000 1.136 344 R CA 1.745 57.726 56.100 -0.199 0.000 0.959 344 R CB -0.448 29.756 30.300 -0.161 0.000 0.856 344 R HN 0.305 nan 8.270 nan 0.000 0.437 345 V N 0.716 120.448 119.914 -0.304 0.000 2.307 345 V HA -0.209 3.914 4.120 0.003 0.000 0.245 345 V C 2.127 178.034 176.094 -0.311 0.000 1.045 345 V CA 1.603 63.711 62.300 -0.321 0.000 1.024 345 V CB -0.352 31.166 31.823 -0.507 0.000 0.651 345 V HN 0.305 nan 8.190 nan 0.000 0.449 346 L N -0.597 120.369 121.223 -0.427 0.000 2.201 346 L HA -0.107 4.235 4.340 0.003 0.000 0.212 346 L C 2.506 179.024 176.870 -0.587 0.000 1.105 346 L CA 1.375 55.867 54.840 -0.580 0.000 0.775 346 L CB -0.413 41.038 42.059 -1.014 0.000 0.913 346 L HN 0.215 nan 8.230 nan 0.000 0.440 347 R N -0.274 119.963 120.500 -0.439 0.000 2.310 347 R HA 0.110 4.452 4.340 0.003 0.000 0.202 347 R C 1.211 177.444 176.300 -0.111 0.000 0.933 347 R CA 0.549 56.518 56.100 -0.219 0.000 1.054 347 R CB 0.222 30.429 30.300 -0.156 0.000 0.985 347 R HN 0.386 nan 8.270 nan 0.000 0.489 348 G N 1.559 110.281 108.800 -0.130 0.000 2.160 348 G HA2 -0.302 3.661 3.960 0.003 0.000 0.251 348 G HA3 -0.302 3.661 3.960 0.003 0.000 0.251 348 G C 0.356 175.215 174.900 -0.069 0.000 1.008 348 G CA 0.514 45.566 45.100 -0.079 0.000 0.724 348 G HN 0.487 nan 8.290 nan 0.000 0.514 349 E N -0.429 119.718 120.200 -0.088 0.000 2.474 349 E HA 0.211 4.563 4.350 0.003 0.000 0.194 349 E C 0.768 177.324 176.600 -0.073 0.000 1.041 349 E CA 0.607 56.966 56.400 -0.068 0.000 0.874 349 E CB 0.639 30.299 29.700 -0.068 0.000 0.914 349 E HN 0.707 nan 8.360 nan 0.000 0.498 350 E N 0.874 121.016 120.200 -0.096 0.000 2.343 350 E HA 0.177 4.529 4.350 0.003 0.000 0.278 350 E C -1.211 175.325 176.600 -0.107 0.000 0.910 350 E CA -0.825 55.516 56.400 -0.098 0.000 0.757 350 E CB 1.223 30.852 29.700 -0.118 0.000 1.218 350 E HN -0.271 nan 8.360 nan 0.000 0.435 351 K N 3.790 124.137 120.400 -0.088 0.000 2.201 351 K HA 0.397 4.720 4.320 0.003 0.000 0.278 351 K C -2.479 174.057 176.600 -0.108 0.000 1.027 351 K CA -2.020 54.219 56.287 -0.080 0.000 0.909 351 K CB 1.323 33.790 32.500 -0.055 0.000 1.062 351 K HN 0.411 nan 8.250 nan 0.000 0.465 352 P HA 0.155 nan 4.420 nan 0.000 0.276 352 P C -0.357 176.879 177.300 -0.107 0.000 1.235 352 P CA -0.297 62.758 63.100 -0.075 0.000 0.772 352 P CB 0.682 32.433 31.700 0.084 0.000 0.871 353 K N 2.369 122.604 120.400 -0.275 0.000 2.107 353 K HA 0.246 4.568 4.320 0.003 0.000 0.251 353 K C 0.261 176.814 176.600 -0.078 0.000 1.012 353 K CA -0.311 55.773 56.287 -0.338 0.000 0.920 353 K CB 0.577 32.488 32.500 -0.982 0.000 1.033 353 K HN 0.379 nan 8.250 nan 0.000 0.478 354 N N 1.806 120.545 118.700 0.067 0.000 2.476 354 N HA -0.000 4.742 4.740 0.003 0.000 0.257 354 N C 0.511 176.207 175.510 0.309 0.000 0.970 354 N CA -0.106 53.049 53.050 0.176 0.000 0.938 354 N CB 0.429 38.974 38.487 0.097 0.000 1.144 354 N HN 0.508 nan 8.380 nan 0.000 0.500 355 Y N 3.827 124.318 120.300 0.318 0.000 2.151 355 Y HA -0.251 4.301 4.550 0.003 0.000 0.284 355 Y C 2.367 178.325 175.900 0.096 0.000 1.166 355 Y CA 2.309 60.534 58.100 0.209 0.000 1.163 355 Y CB -0.357 38.123 38.460 0.035 0.000 0.974 355 Y HN 0.624 nan 8.280 nan 0.000 0.511 356 S N -0.242 115.434 115.700 -0.040 0.000 2.354 356 S HA -0.262 4.210 4.470 0.003 0.000 0.219 356 S C 1.955 176.484 174.600 -0.119 0.000 1.035 356 S CA 1.932 60.059 58.200 -0.123 0.000 1.037 356 S CB -0.462 62.741 63.200 0.006 0.000 0.956 356 S HN 0.702 nan 8.310 nan 0.000 0.428 357 E N 0.141 120.326 120.200 -0.024 0.000 2.031 357 E HA -0.182 4.170 4.350 0.003 0.000 0.193 357 E C 2.232 178.835 176.600 0.005 0.000 0.994 357 E CA 1.328 57.727 56.400 -0.001 0.000 0.800 357 E CB -0.316 29.400 29.700 0.028 0.000 0.752 357 E HN 0.463 nan 8.360 nan 0.000 0.447 358 E N 0.806 121.031 120.200 0.043 0.000 2.187 358 E HA -0.203 4.149 4.350 0.003 0.000 0.199 358 E C 2.013 178.643 176.600 0.051 0.000 1.004 358 E CA 1.262 57.726 56.400 0.107 0.000 0.813 358 E CB -0.241 29.636 29.700 0.295 0.000 0.736 358 E HN 0.070 nan 8.360 nan 0.000 0.468 359 S N -0.984 114.625 115.700 -0.151 0.000 2.387 359 S HA -0.036 4.436 4.470 0.003 0.000 0.226 359 S C 1.886 176.490 174.600 0.008 0.000 1.026 359 S CA 0.834 58.916 58.200 -0.198 0.000 0.972 359 S CB -0.052 62.787 63.200 -0.603 0.000 0.814 359 S HN 0.216 nan 8.310 nan 0.000 0.477 360 R N 0.397 120.891 120.500 -0.009 0.000 2.066 360 R HA 0.106 4.448 4.340 0.003 0.000 0.232 360 R C 2.589 178.937 176.300 0.080 0.000 1.131 360 R CA 1.029 57.152 56.100 0.038 0.000 0.955 360 R CB -0.231 30.077 30.300 0.013 0.000 0.851 360 R HN 0.246 nan 8.270 nan 0.000 0.432 361 R N -0.162 120.387 120.500 0.081 0.000 2.117 361 R HA -0.204 4.138 4.340 0.003 0.000 0.243 361 R C 1.792 178.154 176.300 0.103 0.000 1.143 361 R CA 1.299 57.448 56.100 0.080 0.000 0.968 361 R CB -0.703 29.649 30.300 0.086 0.000 0.863 361 R HN 0.410 nan 8.270 nan 0.000 0.444 362 W N 1.491 122.800 121.300 0.016 0.000 2.407 362 W HA -0.081 4.581 4.660 0.003 0.000 0.305 362 W C 2.576 179.137 176.519 0.070 0.000 1.196 362 W CA 1.387 58.751 57.345 0.032 0.000 1.311 362 W CB -0.198 29.263 29.460 0.001 0.000 1.135 362 W HN -0.014 nan 8.180 nan 0.000 0.514 363 R N 0.523 121.238 120.500 0.358 0.000 2.120 363 R HA -0.167 4.175 4.340 0.003 0.000 0.234 363 R C 2.003 178.365 176.300 0.103 0.000 1.123 363 R CA 1.942 58.218 56.100 0.294 0.000 0.975 363 R CB -0.301 30.166 30.300 0.278 0.000 0.866 363 R HN 0.248 nan 8.270 nan 0.000 0.446 364 E N -0.292 119.937 120.200 0.048 0.000 2.051 364 E HA -0.207 4.145 4.350 0.003 0.000 0.192 364 E C 2.164 178.735 176.600 -0.048 0.000 0.991 364 E CA 1.392 57.795 56.400 0.006 0.000 0.799 364 E CB 0.053 29.756 29.700 0.006 0.000 0.748 364 E HN 0.258 nan 8.360 nan 0.000 0.449 365 R N -0.393 120.040 120.500 -0.113 0.000 2.073 365 R HA -0.169 4.173 4.340 0.003 0.000 0.234 365 R C 2.283 178.477 176.300 -0.177 0.000 1.134 365 R CA 1.460 57.462 56.100 -0.162 0.000 0.952 365 R CB -0.426 29.728 30.300 -0.244 0.000 0.850 365 R HN 0.237 nan 8.270 nan 0.000 0.433 366 Y N 1.752 121.775 120.300 -0.463 0.000 2.181 366 Y HA -0.224 4.328 4.550 0.003 0.000 0.288 366 Y C 1.384 177.252 175.900 -0.053 0.000 1.146 366 Y CA 1.801 59.667 58.100 -0.390 0.000 1.164 366 Y CB -0.291 37.774 38.460 -0.659 0.000 0.982 366 Y HN 0.047 nan 8.280 nan 0.000 0.515 367 D N -0.827 119.518 120.400 -0.091 0.000 2.178 367 D HA -0.171 4.471 4.640 0.003 0.000 0.201 367 D C 2.465 178.686 176.300 -0.131 0.000 0.980 367 D CA 1.666 55.597 54.000 -0.116 0.000 0.842 367 D CB -0.280 40.513 40.800 -0.011 0.000 0.948 367 D HN 0.484 nan 8.370 nan 0.000 0.472 368 S N -0.630 115.014 115.700 -0.092 0.000 2.368 368 S HA -0.229 4.243 4.470 0.003 0.000 0.224 368 S C 2.143 176.685 174.600 -0.096 0.000 1.029 368 S CA 0.638 58.791 58.200 -0.078 0.000 0.988 368 S CB -0.847 62.323 63.200 -0.050 0.000 0.838 368 S HN 0.456 nan 8.310 nan 0.000 0.462 369 Y N 2.351 122.522 120.300 -0.214 0.000 2.114 369 Y HA -0.010 4.542 4.550 0.004 0.000 0.284 369 Y C 2.124 177.876 175.900 -0.247 0.000 1.143 369 Y CA 1.526 59.497 58.100 -0.215 0.000 1.135 369 Y CB -0.750 37.573 38.460 -0.229 0.000 0.980 369 Y HN 0.307 nan 8.280 nan 0.000 0.499 370 L N 1.297 122.230 121.223 -0.484 0.000 2.551 370 L HA -0.156 4.186 4.340 0.003 0.000 0.230 370 L C 0.936 177.592 176.870 -0.356 0.000 1.163 370 L CA 1.536 56.068 54.840 -0.513 0.000 0.826 370 L CB -0.992 40.799 42.059 -0.446 0.000 0.943 370 L HN 0.258 nan 8.230 nan 0.000 0.452 371 D N -0.094 120.129 120.400 -0.295 0.000 2.355 371 D HA 0.006 4.648 4.640 0.003 0.000 0.253 371 D C 1.654 177.835 176.300 -0.198 0.000 1.187 371 D CA 0.820 54.703 54.000 -0.194 0.000 0.900 371 D CB -0.106 40.610 40.800 -0.140 0.000 0.915 371 D HN 0.509 nan 8.370 nan 0.000 0.516 372 G N 0.174 108.813 108.800 -0.267 0.000 3.026 372 G HA2 -0.041 3.921 3.960 0.003 0.000 0.208 372 G HA3 -0.041 3.921 3.960 0.003 0.000 0.208 372 G C 1.367 176.185 174.900 -0.136 0.000 1.169 372 G CA -0.262 44.708 45.100 -0.217 0.000 0.788 372 G HN 0.317 nan 8.290 nan 0.000 0.533 373 I N 0.599 121.099 120.570 -0.117 0.000 3.444 373 I HA 0.058 4.230 4.170 0.003 0.000 0.287 373 I C 0.798 176.881 176.117 -0.057 0.000 1.302 373 I CA 0.282 61.539 61.300 -0.071 0.000 1.368 373 I CB 0.071 38.036 38.000 -0.059 0.000 1.048 373 I HN 0.080 nan 8.210 nan 0.000 0.487 374 L N 2.490 123.673 121.223 -0.067 0.000 2.511 374 L HA 0.169 4.511 4.340 0.003 0.000 0.239 374 L C 0.512 177.356 176.870 -0.044 0.000 1.400 374 L CA 0.140 54.949 54.840 -0.052 0.000 1.226 374 L CB -1.184 40.841 42.059 -0.056 0.000 1.475 374 L HN 0.352 nan 8.230 nan 0.000 0.428 375 R N 0.000 120.478 120.500 -0.037 0.000 2.786 375 R HA 0.000 4.342 4.340 0.003 0.000 0.208 375 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 375 R CB 0.000 30.285 30.300 -0.026 0.000 0.687 375 R HN 0.000 nan 8.270 nan 0.000 0.535