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 3jwa_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDXRTYGFNT QIVHAGQQPD PSTGALSTPI FQTSTFVFDS AEQGAARFAL DATA SEQUENCE EESGYIYTRL GNPTTDALEK KLAVLERGEA GLATASGISA ITTTLLTLCQ DATA SEQUENCE QGDHIVSASA IYGCTHAFLS HSMPKFGINV SFVDAAKPEE IRAAMRPETK DATA SEQUENCE VVYIETPANP TLSLVDIETV AGIAHQQGAL LVVDNTFMSP YCQQPLQLGA DATA SEQUENCE DIVVHSVTXY INGHGDVIGG IIVGKQEFID QARFVGLKDI TGGCMSPFNA DATA SEQUENCE WLTLRGVKTL GIRMERHCEN ALKIARFLEG HPSITRVYYP GLSSHPQYEL DATA SEQUENCE GQRQMSLPGG IISFEIAGGL EAGRRMINSV ELCLLAVSLG DTETLIQHPA DATA SEQUENCE SMTHSPVAPE ERLKAGITDG LIRLSVGLED PEDIINDLEH AIRKAT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.648 174.600 0.079 0.000 1.055 2 S CA 0.000 58.242 58.200 0.070 0.000 1.107 2 S CB 0.000 63.216 63.200 0.027 0.000 0.593 6 T N -2.151 112.382 114.554 -0.034 0.000 3.044 6 T HA 0.215 4.118 4.350 -0.745 0.000 0.250 6 T C 0.596 175.175 174.700 -0.202 0.000 1.081 6 T CA 0.236 62.243 62.100 -0.154 0.000 1.040 6 T CB -0.074 68.624 68.868 -0.282 0.000 0.962 6 T HN -0.040 nan 8.240 nan 0.000 0.506 7 Y N 1.851 122.161 120.300 0.017 0.000 2.334 7 Y HA 0.588 4.692 4.550 -0.744 0.000 0.325 7 Y C 1.624 177.555 175.900 0.051 0.000 1.308 7 Y CA -0.671 57.443 58.100 0.022 0.000 1.389 7 Y CB 0.103 38.567 38.460 0.006 0.000 1.328 7 Y HN 0.232 nan 8.280 nan 0.000 0.532 8 G N -0.016 108.939 108.800 0.258 0.000 2.664 8 G HA2 -0.060 3.452 3.960 -0.745 0.000 0.242 8 G HA3 -0.060 3.452 3.960 -0.745 0.000 0.242 8 G C 0.316 175.353 174.900 0.228 0.000 1.225 8 G CA -0.245 44.981 45.100 0.210 0.000 0.849 8 G HN 0.722 nan 8.290 nan 0.000 0.581 9 F N 0.542 120.552 119.950 0.100 0.000 2.186 9 F HA -0.105 3.976 4.527 -0.744 0.000 0.299 9 F C 2.526 178.409 175.800 0.138 0.000 1.090 9 F CA 1.615 59.680 58.000 0.108 0.000 1.307 9 F CB 0.148 39.193 39.000 0.075 0.000 1.019 9 F HN 0.405 nan 8.300 nan 0.000 0.489 10 N N -0.475 118.381 118.700 0.259 0.000 2.142 10 N HA -0.144 4.149 4.740 -0.745 0.000 0.186 10 N C 1.754 177.291 175.510 0.045 0.000 1.023 10 N CA 1.977 55.116 53.050 0.149 0.000 0.852 10 N CB -0.685 37.898 38.487 0.160 0.000 0.998 10 N HN 0.266 nan 8.380 nan 0.000 0.424 11 T N 1.949 116.547 114.554 0.073 0.000 2.720 11 T HA -0.141 3.762 4.350 -0.745 0.000 0.268 11 T C 1.982 176.703 174.700 0.034 0.000 1.037 11 T CA 1.164 63.301 62.100 0.062 0.000 1.144 11 T CB -0.176 68.718 68.868 0.043 0.000 0.864 11 T HN 0.350 nan 8.240 nan 0.000 0.444 12 Q N 0.173 119.960 119.800 -0.022 0.000 2.084 12 Q HA 0.001 3.894 4.340 -0.745 0.000 0.202 12 Q C 2.407 178.303 176.000 -0.172 0.000 0.978 12 Q CA 1.146 56.892 55.803 -0.095 0.000 0.844 12 Q CB -0.388 28.230 28.738 -0.200 0.000 0.898 12 Q HN 0.508 nan 8.270 nan 0.000 0.426 13 I N 0.059 120.480 120.570 -0.249 0.000 2.151 13 I HA -0.310 3.413 4.170 -0.745 0.000 0.243 13 I C 2.170 178.190 176.117 -0.161 0.000 1.080 13 I CA 1.093 62.267 61.300 -0.210 0.000 1.339 13 I CB -0.237 37.672 38.000 -0.151 0.000 1.039 13 I HN 0.065 nan 8.210 nan 0.000 0.409 14 V N -0.291 119.528 119.914 -0.159 0.000 2.379 14 V HA -0.265 3.408 4.120 -0.745 0.000 0.245 14 V C 1.982 177.866 176.094 -0.350 0.000 1.044 14 V CA 2.040 64.178 62.300 -0.270 0.000 1.036 14 V CB -0.734 30.893 31.823 -0.327 0.000 0.664 14 V HN 0.436 nan 8.190 nan 0.000 0.453 15 H N -0.860 118.140 119.070 -0.117 0.000 2.681 15 H HA 0.536 4.646 4.556 -0.743 0.000 0.268 15 H C 1.247 176.530 175.328 -0.074 0.000 0.967 15 H CA 0.390 56.375 56.048 -0.105 0.000 1.233 15 H CB 0.039 29.710 29.762 -0.151 0.000 1.445 15 H HN 0.426 nan 8.280 nan 0.000 0.494 16 A N 0.708 123.549 122.820 0.036 0.000 2.540 16 A HA 0.373 4.245 4.320 -0.745 0.000 0.239 16 A C 1.641 179.232 177.584 0.011 0.000 1.061 16 A CA 0.847 52.898 52.037 0.023 0.000 0.758 16 A CB -0.726 18.266 19.000 -0.014 0.000 0.991 16 A HN 0.725 nan 8.150 nan 0.000 0.502 17 G N 1.171 109.989 108.800 0.030 0.000 2.205 17 G HA2 -0.234 3.278 3.960 -0.745 0.000 0.261 17 G HA3 -0.234 3.278 3.960 -0.745 0.000 0.261 17 G C 0.183 175.107 174.900 0.040 0.000 0.980 17 G CA 0.846 45.965 45.100 0.031 0.000 0.632 17 G HN 0.989 nan 8.290 nan 0.000 0.533 18 Q N -0.281 119.544 119.800 0.042 0.000 2.351 18 Q HA 0.688 4.581 4.340 -0.745 0.000 0.273 18 Q C -0.072 175.971 176.000 0.071 0.000 1.077 18 Q CA -0.641 55.191 55.803 0.049 0.000 0.843 18 Q CB 1.748 30.494 28.738 0.013 0.000 1.367 18 Q HN 0.669 nan 8.270 nan 0.000 0.449 19 Q N -0.668 119.178 119.800 0.077 0.000 2.578 19 Q HA 0.569 4.462 4.340 -0.745 0.000 0.284 19 Q C -2.896 173.152 176.000 0.080 0.000 0.960 19 Q CA -2.057 53.794 55.803 0.079 0.000 0.809 19 Q CB 1.050 29.832 28.738 0.073 0.000 1.462 19 Q HN 0.253 nan 8.270 nan 0.000 0.392 20 P HA 0.040 nan 4.420 nan 0.000 0.267 20 P C -0.911 176.438 177.300 0.081 0.000 1.200 20 P CA 0.083 63.224 63.100 0.068 0.000 0.772 20 P CB 0.347 32.080 31.700 0.055 0.000 0.855 21 D N 2.934 123.386 120.400 0.086 0.000 2.493 21 D HA -0.013 4.180 4.640 -0.745 0.000 0.240 21 D C -1.443 174.912 176.300 0.092 0.000 1.142 21 D CA -1.004 53.062 54.000 0.109 0.000 0.872 21 D CB 0.418 41.278 40.800 0.099 0.000 1.173 21 D HN 0.178 nan 8.370 nan 0.000 0.467 22 P HA -0.121 nan 4.420 nan 0.000 0.218 22 P C 1.025 178.368 177.300 0.072 0.000 1.149 22 P CA 1.025 64.174 63.100 0.081 0.000 0.817 22 P CB 0.075 31.827 31.700 0.086 0.000 0.785 23 S N -2.050 113.699 115.700 0.082 0.000 2.458 23 S HA -0.027 3.995 4.470 -0.745 0.000 0.223 23 S C 1.688 176.317 174.600 0.049 0.000 1.019 23 S CA 1.440 59.680 58.200 0.067 0.000 0.937 23 S CB -1.356 61.891 63.200 0.078 0.000 0.788 23 S HN 0.265 nan 8.310 nan 0.000 0.511 24 T N -4.372 110.210 114.554 0.047 0.000 2.966 24 T HA 0.523 4.426 4.350 -0.745 0.000 0.254 24 T C 1.603 176.320 174.700 0.029 0.000 0.961 24 T CA 0.778 62.896 62.100 0.030 0.000 0.915 24 T CB 0.023 68.901 68.868 0.018 0.000 1.186 24 T HN 1.216 nan 8.240 nan 0.000 0.505 25 G N 1.996 110.819 108.800 0.039 0.000 2.179 25 G HA2 -0.058 3.455 3.960 -0.745 0.000 0.260 25 G HA3 -0.058 3.455 3.960 -0.745 0.000 0.260 25 G C 0.430 175.350 174.900 0.034 0.000 0.977 25 G CA 0.016 45.137 45.100 0.036 0.000 0.641 25 G HN 1.394 nan 8.290 nan 0.000 0.533 26 A N -0.219 122.619 122.820 0.031 0.000 2.580 26 A HA 0.470 4.343 4.320 -0.745 0.000 0.244 26 A C 1.530 179.139 177.584 0.041 0.000 1.045 26 A CA 0.993 53.046 52.037 0.026 0.000 0.761 26 A CB 0.265 19.271 19.000 0.010 0.000 0.962 26 A HN 1.312 nan 8.150 nan 0.000 0.512 27 L N 3.485 124.730 121.223 0.037 0.000 2.044 27 L HA 0.032 3.925 4.340 -0.745 0.000 0.205 27 L C 1.689 178.588 176.870 0.049 0.000 1.075 27 L CA 2.253 57.116 54.840 0.038 0.000 0.747 27 L CB -0.719 41.354 42.059 0.024 0.000 0.903 27 L HN 0.710 nan 8.230 nan 0.000 0.435 28 S N -0.176 115.565 115.700 0.069 0.000 2.549 28 S HA 0.047 4.070 4.470 -0.745 0.000 0.283 28 S C 0.220 174.917 174.600 0.162 0.000 1.320 28 S CA -0.387 57.889 58.200 0.127 0.000 1.058 28 S CB -0.114 63.221 63.200 0.225 0.000 0.882 28 S HN 0.465 nan 8.310 nan 0.000 0.498 29 T N 7.810 122.481 114.554 0.195 0.000 2.871 29 T HA 0.170 4.072 4.350 -0.745 0.000 0.296 29 T C -2.297 172.546 174.700 0.239 0.000 0.998 29 T CA -0.383 61.852 62.100 0.225 0.000 1.162 29 T CB 0.162 69.169 68.868 0.232 0.000 0.947 29 T HN 0.515 nan 8.240 nan 0.000 0.536 30 P HA 0.163 nan 4.420 nan 0.000 0.269 30 P C -0.171 176.915 177.300 -0.357 0.000 1.215 30 P CA -0.319 62.602 63.100 -0.297 0.000 0.780 30 P CB 0.318 31.612 31.700 -0.676 0.000 0.898 31 I N 2.468 122.721 120.570 -0.529 0.000 2.294 31 I HA 0.141 3.864 4.170 -0.745 0.000 0.295 31 I C 0.116 176.015 176.117 -0.363 0.000 1.098 31 I CA -0.179 60.874 61.300 -0.412 0.000 1.277 31 I CB -0.498 37.181 38.000 -0.535 0.000 1.434 31 I HN 0.213 nan 8.210 nan 0.000 0.498 32 F N 4.503 124.399 119.950 -0.090 0.000 2.659 32 F HA 0.138 4.223 4.527 -0.736 0.000 0.360 32 F C 1.177 176.907 175.800 -0.118 0.000 1.218 32 F CA -0.344 57.593 58.000 -0.106 0.000 1.317 32 F CB -0.138 38.814 39.000 -0.080 0.000 1.697 32 F HN 0.478 nan 8.300 nan 0.000 0.637 33 Q N 2.105 121.881 119.800 -0.040 0.000 2.837 33 Q HA 0.160 4.053 4.340 -0.745 0.000 0.235 33 Q C -0.195 175.744 176.000 -0.101 0.000 1.348 33 Q CA 0.113 55.882 55.803 -0.057 0.000 0.990 33 Q CB 0.160 28.845 28.738 -0.089 0.000 1.570 33 Q HN 0.391 nan 8.270 nan 0.000 0.575 34 T N -0.187 114.291 114.554 -0.126 0.000 2.903 34 T HA 0.470 4.373 4.350 -0.745 0.000 0.299 34 T C 0.726 175.283 174.700 -0.239 0.000 1.093 34 T CA 0.061 62.024 62.100 -0.229 0.000 1.002 34 T CB 1.260 69.879 68.868 -0.415 0.000 1.127 34 T HN 0.485 nan 8.240 nan 0.000 0.488 35 S N 1.887 117.448 115.700 -0.232 0.000 2.412 35 S HA 0.225 4.247 4.470 -0.745 0.000 0.223 35 S C 1.039 175.491 174.600 -0.247 0.000 1.048 35 S CA 0.274 58.321 58.200 -0.255 0.000 0.954 35 S CB -0.140 62.972 63.200 -0.148 0.000 0.840 35 S HN 0.698 nan 8.310 nan 0.000 0.503 36 T N 0.198 114.645 114.554 -0.180 0.000 2.910 36 T HA 0.716 4.618 4.350 -0.745 0.000 0.287 36 T C -1.954 172.541 174.700 -0.343 0.000 1.050 36 T CA -0.863 61.241 62.100 0.005 0.000 1.011 36 T CB 0.983 69.956 68.868 0.174 0.000 1.195 36 T HN 0.218 nan 8.240 nan 0.000 0.540 37 F N 0.613 120.520 119.950 -0.071 0.000 2.565 37 F HA 0.650 4.731 4.527 -0.744 0.000 0.313 37 F C -0.265 175.291 175.800 -0.407 0.000 1.091 37 F CA -0.960 56.934 58.000 -0.176 0.000 0.915 37 F CB 2.073 40.998 39.000 -0.124 0.000 1.208 37 F HN 0.188 nan 8.300 nan 0.000 0.453 38 V N 3.099 122.908 119.914 -0.175 0.000 2.472 38 V HA 0.371 4.044 4.120 -0.745 0.000 0.290 38 V C -0.488 175.452 176.094 -0.257 0.000 1.037 38 V CA -0.745 61.407 62.300 -0.248 0.000 0.908 38 V CB 1.206 32.987 31.823 -0.070 0.000 0.985 38 V HN 0.434 nan 8.190 nan 0.000 0.454 39 F N 1.669 121.700 119.950 0.134 0.000 2.399 39 F HA 0.363 4.445 4.527 -0.742 0.000 0.328 39 F C 1.176 177.025 175.800 0.082 0.000 1.084 39 F CA -1.072 56.994 58.000 0.110 0.000 1.053 39 F CB 0.782 39.849 39.000 0.112 0.000 1.209 39 F HN 0.520 nan 8.300 nan 0.000 0.502 40 D N -0.150 120.408 120.400 0.264 0.000 2.323 40 D HA 0.047 4.239 4.640 -0.745 0.000 0.209 40 D C -0.047 176.334 176.300 0.135 0.000 0.973 40 D CA 0.727 54.821 54.000 0.157 0.000 0.874 40 D CB 0.349 41.221 40.800 0.119 0.000 0.930 40 D HN 0.439 nan 8.370 nan 0.000 0.521 41 S N -2.583 113.210 115.700 0.156 0.000 2.587 41 S HA 0.599 4.622 4.470 -0.745 0.000 0.269 41 S C 0.831 175.471 174.600 0.068 0.000 1.154 41 S CA -0.366 57.891 58.200 0.095 0.000 0.824 41 S CB 0.907 64.140 63.200 0.055 0.000 1.118 41 S HN -0.062 nan 8.310 nan 0.000 0.462 42 A N 1.003 123.841 122.820 0.030 0.000 1.908 42 A HA -0.062 3.811 4.320 -0.745 0.000 0.218 42 A C 1.796 179.339 177.584 -0.069 0.000 1.181 42 A CA 2.250 54.275 52.037 -0.019 0.000 0.627 42 A CB -1.324 17.666 19.000 -0.016 0.000 0.818 42 A HN 0.902 nan 8.150 nan 0.000 0.445 43 E N -0.576 119.600 120.200 -0.040 0.000 2.085 43 E HA -0.229 3.673 4.350 -0.745 0.000 0.194 43 E C 2.168 178.725 176.600 -0.071 0.000 0.994 43 E CA 1.548 57.919 56.400 -0.048 0.000 0.801 43 E CB -0.267 29.420 29.700 -0.022 0.000 0.743 43 E HN 0.800 nan 8.360 nan 0.000 0.453 44 Q N -0.261 119.507 119.800 -0.054 0.000 2.119 44 Q HA -0.115 3.778 4.340 -0.745 0.000 0.201 44 Q C 2.144 177.996 176.000 -0.248 0.000 0.972 44 Q CA 1.535 57.304 55.803 -0.057 0.000 0.847 44 Q CB -0.288 28.491 28.738 0.068 0.000 0.903 44 Q HN 0.367 nan 8.270 nan 0.000 0.433 45 G N 0.350 108.841 108.800 -0.514 0.000 2.421 45 G HA2 -0.265 3.248 3.960 -0.745 0.000 0.216 45 G HA3 -0.265 3.248 3.960 -0.745 0.000 0.216 45 G C 1.450 176.118 174.900 -0.386 0.000 1.171 45 G CA 0.897 45.336 45.100 -1.103 0.000 0.775 45 G HN 0.490 nan 8.290 nan 0.000 0.543 46 A N 1.216 123.906 122.820 -0.218 0.000 1.902 46 A HA 0.236 4.109 4.320 -0.745 0.000 0.217 46 A C 2.827 180.380 177.584 -0.052 0.000 1.181 46 A CA 2.347 54.325 52.037 -0.098 0.000 0.623 46 A CB -0.844 18.100 19.000 -0.093 0.000 0.818 46 A HN 0.840 nan 8.150 nan 0.000 0.443 47 A N -0.322 122.449 122.820 -0.082 0.000 1.933 47 A HA -0.174 3.698 4.320 -0.745 0.000 0.218 47 A C 2.262 179.803 177.584 -0.071 0.000 1.175 47 A CA 1.567 53.566 52.037 -0.064 0.000 0.628 47 A CB -0.431 18.534 19.000 -0.058 0.000 0.814 47 A HN 0.565 nan 8.150 nan 0.000 0.444 48 R N -2.148 118.294 120.500 -0.097 0.000 2.093 48 R HA 0.023 3.916 4.340 -0.745 0.000 0.224 48 R C 1.715 177.911 176.300 -0.174 0.000 1.101 48 R CA 1.253 57.273 56.100 -0.134 0.000 0.979 48 R CB -0.357 29.866 30.300 -0.128 0.000 0.877 48 R HN 0.547 nan 8.270 nan 0.000 0.441 49 F N 0.518 120.381 119.950 -0.144 0.000 2.407 49 F HA -0.020 4.060 4.527 -0.745 0.000 0.299 49 F C 2.315 178.034 175.800 -0.135 0.000 1.097 49 F CA 1.003 58.930 58.000 -0.122 0.000 1.422 49 F CB -0.003 38.927 39.000 -0.118 0.000 1.067 49 F HN 0.043 nan 8.300 nan 0.000 0.539 50 A N -1.021 121.815 122.820 0.027 0.000 2.178 50 A HA 0.200 4.073 4.320 -0.745 0.000 0.211 50 A C 0.982 178.516 177.584 -0.083 0.000 1.157 50 A CA 0.241 52.260 52.037 -0.030 0.000 0.780 50 A CB -0.170 18.813 19.000 -0.030 0.000 0.828 50 A HN 0.228 nan 8.150 nan 0.000 0.476 51 L N -1.474 119.684 121.223 -0.110 0.000 3.938 51 L HA -0.193 3.699 4.340 -0.745 0.000 0.405 51 L C 0.649 177.465 176.870 -0.090 0.000 1.202 51 L CA 1.296 56.059 54.840 -0.129 0.000 0.920 51 L CB -2.557 39.401 42.059 -0.168 0.000 2.054 51 L HN 0.636 nan 8.230 nan 0.000 0.815 52 E N -0.972 119.184 120.200 -0.074 0.000 2.474 52 E HA 0.177 4.080 4.350 -0.745 0.000 0.195 52 E C 0.484 177.050 176.600 -0.056 0.000 1.039 52 E CA 0.106 56.471 56.400 -0.057 0.000 0.881 52 E CB 0.567 30.239 29.700 -0.047 0.000 0.970 52 E HN 0.388 nan 8.360 nan 0.000 0.486 53 E N 0.546 120.704 120.200 -0.071 0.000 2.321 53 E HA 0.143 4.046 4.350 -0.745 0.000 0.278 53 E C -1.066 175.477 176.600 -0.095 0.000 0.902 53 E CA -0.648 55.711 56.400 -0.068 0.000 0.758 53 E CB 1.322 30.989 29.700 -0.055 0.000 1.213 53 E HN 0.006 nan 8.360 nan 0.000 0.426 54 S N 1.662 117.305 115.700 -0.094 0.000 2.585 54 S HA 0.860 4.882 4.470 -0.745 0.000 0.273 54 S C 0.611 175.109 174.600 -0.170 0.000 1.339 54 S CA 0.308 58.421 58.200 -0.144 0.000 1.028 54 S CB 1.082 64.213 63.200 -0.115 0.000 0.906 54 S HN 1.102 nan 8.310 nan 0.000 0.528 55 G N 0.434 109.039 108.800 -0.326 0.000 2.351 55 G HA2 0.261 3.773 3.960 -0.745 0.000 0.353 55 G HA3 0.261 3.773 3.960 -0.745 0.000 0.353 55 G C -1.734 172.812 174.900 -0.590 0.000 1.358 55 G CA -1.093 43.801 45.100 -0.344 0.000 0.995 55 G HN 0.679 nan 8.290 nan 0.000 0.611 56 Y N -1.090 119.027 120.300 -0.306 0.000 2.534 56 Y HA 0.790 4.897 4.550 -0.738 0.000 0.329 56 Y C 1.499 177.138 175.900 -0.435 0.000 1.154 56 Y CA -0.562 57.158 58.100 -0.633 0.000 1.192 56 Y CB 1.809 39.371 38.460 -1.496 0.000 1.275 56 Y HN 0.435 nan 8.280 nan 0.000 0.491 57 I N -0.886 119.547 120.570 -0.228 0.000 4.193 57 I HA 0.128 3.851 4.170 -0.745 0.000 0.287 57 I C -1.403 174.956 176.117 0.403 0.000 1.175 57 I CA -0.039 61.327 61.300 0.110 0.000 1.320 57 I CB 1.196 39.162 38.000 -0.057 0.000 1.523 57 I HN 0.469 nan 8.210 nan 0.000 0.450 58 Y N 0.059 120.471 120.300 0.187 0.000 2.409 58 Y HA 0.174 4.281 4.550 -0.738 0.000 0.321 58 Y C 0.715 176.779 175.900 0.273 0.000 1.209 58 Y CA -0.698 57.593 58.100 0.317 0.000 1.086 58 Y CB 1.445 40.032 38.460 0.212 0.000 1.320 58 Y HN -0.162 nan 8.280 nan 0.000 0.440 59 T N 3.511 118.030 114.554 -0.059 0.000 2.803 59 T HA -0.154 3.748 4.350 -0.745 0.000 0.269 59 T C 1.810 176.485 174.700 -0.043 0.000 1.052 59 T CA 2.004 64.100 62.100 -0.007 0.000 1.136 59 T CB -0.110 68.716 68.868 -0.069 0.000 0.864 59 T HN 0.639 nan 8.240 nan 0.000 0.467 60 R N 0.537 120.979 120.500 -0.097 0.000 2.120 60 R HA 0.019 3.912 4.340 -0.745 0.000 0.234 60 R C 2.038 178.400 176.300 0.102 0.000 1.123 60 R CA 1.137 57.278 56.100 0.069 0.000 0.975 60 R CB -0.289 30.139 30.300 0.213 0.000 0.866 60 R HN 0.380 nan 8.270 nan 0.000 0.446 61 L N -1.030 120.294 121.223 0.168 0.000 2.209 61 L HA 0.269 4.162 4.340 -0.745 0.000 0.207 61 L C 0.982 177.860 176.870 0.012 0.000 1.094 61 L CA 0.461 55.365 54.840 0.107 0.000 0.790 61 L CB 0.160 42.345 42.059 0.210 0.000 0.932 61 L HN 0.399 nan 8.230 nan 0.000 0.447 62 G N -0.523 108.314 108.800 0.061 0.000 2.377 62 G HA2 0.295 3.807 3.960 -0.745 0.000 0.297 62 G HA3 0.295 3.807 3.960 -0.745 0.000 0.297 62 G C -2.110 172.867 174.900 0.129 0.000 1.547 62 G CA -0.581 44.569 45.100 0.083 0.000 0.833 62 G HN 0.034 nan 8.290 nan 0.000 0.583 63 N N 0.510 119.264 118.700 0.089 0.000 2.446 63 N HA 0.614 4.907 4.740 -0.745 0.000 0.272 63 N C -2.155 173.171 175.510 -0.307 0.000 1.127 63 N CA -1.286 51.676 53.050 -0.145 0.000 0.896 63 N CB 2.954 41.463 38.487 0.036 0.000 1.658 63 N HN 0.123 nan 8.380 nan 0.000 0.483 64 P HA -0.070 nan 4.420 nan 0.000 0.217 64 P C 0.705 177.977 177.300 -0.047 0.000 1.150 64 P CA 1.345 64.136 63.100 -0.516 0.000 0.832 64 P CB 0.194 31.277 31.700 -1.029 0.000 0.787 65 T N -0.810 113.810 114.554 0.111 0.000 2.737 65 T HA -0.124 3.779 4.350 -0.745 0.000 0.265 65 T C 1.868 176.643 174.700 0.124 0.000 1.038 65 T CA 2.280 64.510 62.100 0.216 0.000 1.144 65 T CB -1.324 67.710 68.868 0.275 0.000 0.866 65 T HN 0.317 nan 8.240 nan 0.000 0.434 66 T N 0.603 115.209 114.554 0.087 0.000 2.867 66 T HA -0.143 3.760 4.350 -0.745 0.000 0.268 66 T C 1.710 176.442 174.700 0.053 0.000 1.057 66 T CA 1.642 63.779 62.100 0.062 0.000 1.136 66 T CB -0.580 68.317 68.868 0.048 0.000 0.874 66 T HN 0.354 nan 8.240 nan 0.000 0.466 67 D N 2.084 122.523 120.400 0.064 0.000 2.123 67 D HA -0.035 4.158 4.640 -0.745 0.000 0.196 67 D C 2.333 178.670 176.300 0.061 0.000 0.992 67 D CA 1.376 55.420 54.000 0.075 0.000 0.833 67 D CB -0.590 40.292 40.800 0.137 0.000 0.954 67 D HN 0.500 nan 8.370 nan 0.000 0.455 68 A N -0.019 122.842 122.820 0.068 0.000 1.908 68 A HA -0.117 3.756 4.320 -0.745 0.000 0.218 68 A C 2.179 179.780 177.584 0.029 0.000 1.181 68 A CA 1.486 53.556 52.037 0.056 0.000 0.627 68 A CB -0.981 18.062 19.000 0.073 0.000 0.818 68 A HN 0.401 nan 8.150 nan 0.000 0.445 69 L N 0.078 121.315 121.223 0.025 0.000 2.017 69 L HA -0.155 3.738 4.340 -0.745 0.000 0.208 69 L C 2.193 179.068 176.870 0.008 0.000 1.073 69 L CA 2.490 57.332 54.840 0.002 0.000 0.745 69 L CB -0.693 41.367 42.059 0.001 0.000 0.894 69 L HN 0.534 nan 8.230 nan 0.000 0.432 70 E N -0.554 119.658 120.200 0.020 0.000 2.077 70 E HA -0.254 3.649 4.350 -0.745 0.000 0.193 70 E C 2.164 178.779 176.600 0.026 0.000 0.989 70 E CA 1.576 57.989 56.400 0.023 0.000 0.800 70 E CB -0.117 29.594 29.700 0.018 0.000 0.746 70 E HN 0.485 nan 8.360 nan 0.000 0.452 71 K N 0.814 121.230 120.400 0.027 0.000 2.097 71 K HA -0.138 3.734 4.320 -0.745 0.000 0.205 71 K C 2.173 178.785 176.600 0.020 0.000 1.050 71 K CA 0.905 57.209 56.287 0.028 0.000 0.938 71 K CB -0.038 32.481 32.500 0.033 0.000 0.718 71 K HN -0.048 nan 8.250 nan 0.000 0.442 72 K N 0.883 121.287 120.400 0.007 0.000 2.026 72 K HA -0.129 3.744 4.320 -0.745 0.000 0.208 72 K C 1.998 178.589 176.600 -0.014 0.000 1.048 72 K CA 0.989 57.267 56.287 -0.016 0.000 0.929 72 K CB 0.072 32.549 32.500 -0.039 0.000 0.713 72 K HN 0.022 nan 8.250 nan 0.000 0.439 73 L N 0.779 122.003 121.223 0.000 0.000 2.141 73 L HA -0.086 3.806 4.340 -0.745 0.000 0.209 73 L C 2.517 179.422 176.870 0.058 0.000 1.094 73 L CA 1.673 56.525 54.840 0.020 0.000 0.763 73 L CB -1.311 40.761 42.059 0.022 0.000 0.908 73 L HN 0.297 nan 8.230 nan 0.000 0.437 74 A N -0.443 122.410 122.820 0.055 0.000 1.877 74 A HA -0.160 3.713 4.320 -0.745 0.000 0.216 74 A C 2.415 180.040 177.584 0.067 0.000 1.186 74 A CA 1.798 53.876 52.037 0.068 0.000 0.620 74 A CB -0.724 18.311 19.000 0.057 0.000 0.822 74 A HN 0.212 nan 8.150 nan 0.000 0.443 75 V N 0.289 120.230 119.914 0.046 0.000 2.287 75 V HA -0.274 3.398 4.120 -0.745 0.000 0.248 75 V C 2.564 178.695 176.094 0.060 0.000 1.053 75 V CA 2.049 64.374 62.300 0.042 0.000 1.027 75 V CB -0.780 31.051 31.823 0.014 0.000 0.646 75 V HN 0.577 nan 8.190 nan 0.000 0.447 76 L N -0.458 120.786 121.223 0.035 0.000 2.141 76 L HA -0.100 3.793 4.340 -0.745 0.000 0.209 76 L C 2.359 179.400 176.870 0.285 0.000 1.094 76 L CA 1.232 56.130 54.840 0.097 0.000 0.763 76 L CB -0.515 41.555 42.059 0.019 0.000 0.908 76 L HN 0.349 nan 8.230 nan 0.000 0.437 77 E N 0.305 120.620 120.200 0.192 0.000 2.479 77 E HA -0.007 3.896 4.350 -0.745 0.000 0.193 77 E C 0.054 176.736 176.600 0.137 0.000 1.049 77 E CA -0.090 56.419 56.400 0.182 0.000 0.870 77 E CB 0.332 30.139 29.700 0.177 0.000 0.944 77 E HN 0.157 nan 8.360 nan 0.000 0.492 78 R N -0.463 120.116 120.500 0.132 0.000 3.422 78 R HA -0.165 3.727 4.340 -0.745 0.000 0.267 78 R C 0.288 176.635 176.300 0.079 0.000 1.074 78 R CA 0.911 57.070 56.100 0.098 0.000 0.718 78 R CB -2.153 28.200 30.300 0.089 0.000 1.157 78 R HN 0.246 nan 8.270 nan 0.000 0.440 79 G N -1.092 107.758 108.800 0.083 0.000 2.509 79 G HA2 0.458 3.971 3.960 -0.745 0.000 0.328 79 G HA3 0.458 3.971 3.960 -0.745 0.000 0.328 79 G C 0.446 175.387 174.900 0.070 0.000 1.194 79 G CA -0.707 44.439 45.100 0.078 0.000 0.967 79 G HN 0.219 nan 8.290 nan 0.000 0.488 80 E N -0.515 119.726 120.200 0.069 0.000 2.112 80 E HA 0.259 4.162 4.350 -0.745 0.000 0.190 80 E C 0.939 177.573 176.600 0.057 0.000 0.979 80 E CA 0.958 57.393 56.400 0.059 0.000 0.814 80 E CB 0.284 30.019 29.700 0.058 0.000 0.762 80 E HN 0.498 nan 8.360 nan 0.000 0.460 81 A N 0.300 123.161 122.820 0.068 0.000 2.612 81 A HA 0.667 4.540 4.320 -0.745 0.000 0.293 81 A C -0.642 176.979 177.584 0.063 0.000 1.075 81 A CA -0.223 51.846 52.037 0.053 0.000 0.680 81 A CB 1.786 20.809 19.000 0.038 0.000 1.279 81 A HN 0.118 nan 8.150 nan 0.000 0.411 82 G N -0.855 107.970 108.800 0.041 0.000 2.533 82 G HA2 0.710 4.223 3.960 -0.745 0.000 0.304 82 G HA3 0.710 4.223 3.960 -0.745 0.000 0.304 82 G C -1.922 172.984 174.900 0.009 0.000 1.263 82 G CA -0.572 44.555 45.100 0.045 0.000 0.964 82 G HN 1.398 nan 8.290 nan 0.000 0.479 83 L N 0.998 122.228 121.223 0.013 0.000 2.482 83 L HA 0.768 4.660 4.340 -0.745 0.000 0.269 83 L C 0.169 177.040 176.870 0.002 0.000 0.967 83 L CA -0.615 54.211 54.840 -0.025 0.000 0.851 83 L CB 1.368 43.383 42.059 -0.073 0.000 1.242 83 L HN 0.865 nan 8.230 nan 0.000 0.404 84 A N 2.870 125.689 122.820 -0.001 0.000 2.340 84 A HA 0.824 4.697 4.320 -0.745 0.000 0.268 84 A C 0.099 177.686 177.584 0.006 0.000 1.100 84 A CA 0.390 52.434 52.037 0.013 0.000 0.803 84 A CB 0.450 19.459 19.000 0.015 0.000 1.043 84 A HN 0.848 nan 8.150 nan 0.000 0.488 85 T N -2.579 111.985 114.554 0.016 0.000 2.865 85 T HA 0.623 4.525 4.350 -0.745 0.000 0.294 85 T C 0.795 175.507 174.700 0.019 0.000 1.119 85 T CA 0.005 62.112 62.100 0.012 0.000 1.007 85 T CB 1.314 70.189 68.868 0.010 0.000 1.225 85 T HN 1.333 nan 8.240 nan 0.000 0.515 86 A N 0.871 123.701 122.820 0.018 0.000 2.067 86 A HA 0.427 4.300 4.320 -0.745 0.000 0.219 86 A C 1.188 178.788 177.584 0.027 0.000 1.158 86 A CA 1.129 53.181 52.037 0.025 0.000 0.661 86 A CB -1.010 18.004 19.000 0.024 0.000 0.801 86 A HN 1.799 nan 8.150 nan 0.000 0.452 87 S N -4.927 110.786 115.700 0.021 0.000 2.595 87 S HA 0.501 4.523 4.470 -0.745 0.000 0.270 87 S C 0.909 175.517 174.600 0.014 0.000 1.145 87 S CA 0.026 58.238 58.200 0.021 0.000 0.825 87 S CB 0.755 63.970 63.200 0.025 0.000 1.107 87 S HN 0.773 nan 8.310 nan 0.000 0.461 88 G N 0.924 109.728 108.800 0.006 0.000 2.446 88 G HA2 -0.095 3.418 3.960 -0.745 0.000 0.217 88 G HA3 -0.095 3.418 3.960 -0.745 0.000 0.217 88 G C 1.177 176.069 174.900 -0.014 0.000 1.168 88 G CA 1.127 46.223 45.100 -0.007 0.000 0.771 88 G HN 0.646 nan 8.290 nan 0.000 0.551 89 I N 1.196 121.760 120.570 -0.010 0.000 2.151 89 I HA -0.166 3.557 4.170 -0.745 0.000 0.243 89 I C 2.925 178.995 176.117 -0.079 0.000 1.080 89 I CA 1.655 62.942 61.300 -0.021 0.000 1.339 89 I CB -1.144 36.871 38.000 0.025 0.000 1.039 89 I HN 0.227 nan 8.210 nan 0.000 0.409 90 S N 0.227 115.899 115.700 -0.047 0.000 2.399 90 S HA -0.142 3.880 4.470 -0.745 0.000 0.231 90 S C 2.194 176.770 174.600 -0.039 0.000 1.022 90 S CA 1.357 59.525 58.200 -0.053 0.000 0.983 90 S CB -0.138 63.049 63.200 -0.021 0.000 0.803 90 S HN 0.509 nan 8.310 nan 0.000 0.480 91 A N 1.194 124.010 122.820 -0.007 0.000 1.883 91 A HA -0.049 3.824 4.320 -0.745 0.000 0.217 91 A C 2.048 179.649 177.584 0.028 0.000 1.186 91 A CA 1.596 53.649 52.037 0.027 0.000 0.624 91 A CB -0.722 18.312 19.000 0.056 0.000 0.822 91 A HN 0.607 nan 8.150 nan 0.000 0.444 92 I N 0.038 120.604 120.570 -0.007 0.000 2.202 92 I HA -0.219 3.504 4.170 -0.745 0.000 0.242 92 I C 2.880 178.926 176.117 -0.118 0.000 1.091 92 I CA 1.869 63.154 61.300 -0.024 0.000 1.368 92 I CB -0.489 37.481 38.000 -0.051 0.000 1.058 92 I HN 0.548 nan 8.210 nan 0.000 0.410 93 T N -2.888 111.505 114.554 -0.269 0.000 2.896 93 T HA -0.093 3.810 4.350 -0.745 0.000 0.263 93 T C 1.855 176.488 174.700 -0.111 0.000 1.050 93 T CA 1.521 63.382 62.100 -0.398 0.000 1.140 93 T CB -0.751 67.696 68.868 -0.700 0.000 0.877 93 T HN 0.181 nan 8.240 nan 0.000 0.457 94 T N 2.181 116.698 114.554 -0.062 0.000 2.684 94 T HA -0.116 3.786 4.350 -0.745 0.000 0.267 94 T C 2.183 176.921 174.700 0.063 0.000 1.036 94 T CA 1.985 64.081 62.100 -0.006 0.000 1.148 94 T CB -1.020 67.839 68.868 -0.016 0.000 0.863 94 T HN 0.508 nan 8.240 nan 0.000 0.436 95 T N 2.385 117.012 114.554 0.121 0.000 2.652 95 T HA -0.008 3.894 4.350 -0.745 0.000 0.267 95 T C 1.965 176.800 174.700 0.224 0.000 1.039 95 T CA 1.094 63.361 62.100 0.279 0.000 1.153 95 T CB -0.480 68.549 68.868 0.268 0.000 0.863 95 T HN 0.258 nan 8.240 nan 0.000 0.428 96 L N 0.183 121.492 121.223 0.143 0.000 2.156 96 L HA 0.095 3.988 4.340 -0.745 0.000 0.208 96 L C 2.322 179.286 176.870 0.158 0.000 1.095 96 L CA 0.767 55.696 54.840 0.149 0.000 0.770 96 L CB -0.441 41.725 42.059 0.178 0.000 0.914 96 L HN 0.236 nan 8.230 nan 0.000 0.439 97 L N -1.059 120.254 121.223 0.149 0.000 2.313 97 L HA -0.078 3.814 4.340 -0.745 0.000 0.214 97 L C 2.402 179.319 176.870 0.078 0.000 1.119 97 L CA 0.715 55.621 54.840 0.110 0.000 0.809 97 L CB -0.545 41.560 42.059 0.078 0.000 0.933 97 L HN 0.192 nan 8.230 nan 0.000 0.449 98 T N 0.024 114.640 114.554 0.104 0.000 2.857 98 T HA -0.034 3.869 4.350 -0.745 0.000 0.266 98 T C 1.903 176.689 174.700 0.144 0.000 1.048 98 T CA 1.021 63.185 62.100 0.107 0.000 1.139 98 T CB 0.009 68.941 68.868 0.105 0.000 0.874 98 T HN 0.193 nan 8.240 nan 0.000 0.455 99 L N -0.066 121.262 121.223 0.175 0.000 2.209 99 L HA 0.161 4.054 4.340 -0.745 0.000 0.207 99 L C 0.629 177.553 176.870 0.090 0.000 1.094 99 L CA 0.211 55.138 54.840 0.145 0.000 0.790 99 L CB 0.071 42.203 42.059 0.122 0.000 0.932 99 L HN 0.256 nan 8.230 nan 0.000 0.447 100 C N -0.201 119.147 119.300 0.080 0.000 2.435 100 C HA 0.570 4.583 4.460 -0.745 0.000 0.333 100 C C 0.100 175.121 174.990 0.052 0.000 1.202 100 C CA -0.800 58.254 59.018 0.059 0.000 1.830 100 C CB 1.324 29.095 27.740 0.051 0.000 2.326 100 C HN 0.391 nan 8.230 nan 0.000 0.507 101 Q N 0.997 120.824 119.800 0.046 0.000 2.605 101 Q HA 0.460 4.353 4.340 -0.745 0.000 0.296 101 Q C -0.910 175.119 176.000 0.049 0.000 1.056 101 Q CA -0.707 55.121 55.803 0.041 0.000 0.778 101 Q CB 1.048 29.806 28.738 0.034 0.000 1.497 101 Q HN 0.718 nan 8.270 nan 0.000 0.443 102 Q N -0.442 119.390 119.800 0.054 0.000 2.308 102 Q HA 0.145 4.038 4.340 -0.745 0.000 0.313 102 Q C 0.445 176.471 176.000 0.043 0.000 1.075 102 Q CA 2.115 57.953 55.803 0.058 0.000 0.995 102 Q CB -0.357 28.416 28.738 0.058 0.000 1.107 102 Q HN 0.995 nan 8.270 nan 0.000 0.380 103 G N 3.441 112.266 108.800 0.041 0.000 2.234 103 G HA2 -0.196 3.317 3.960 -0.745 0.000 0.235 103 G HA3 -0.196 3.317 3.960 -0.745 0.000 0.235 103 G C -0.266 174.659 174.900 0.042 0.000 0.997 103 G CA 0.076 45.196 45.100 0.033 0.000 0.623 103 G HN 0.686 nan 8.290 nan 0.000 0.514 104 D N 0.039 120.468 120.400 0.048 0.000 2.383 104 D HA 0.603 4.796 4.640 -0.745 0.000 0.248 104 D C 0.201 176.557 176.300 0.093 0.000 1.170 104 D CA 0.259 54.296 54.000 0.061 0.000 0.977 104 D CB 1.058 41.886 40.800 0.045 0.000 1.120 104 D HN 0.444 nan 8.370 nan 0.000 0.481 105 H N -1.019 118.032 119.070 -0.031 0.000 2.851 105 H HA 0.627 4.736 4.556 -0.745 0.000 0.372 105 H C -1.303 173.987 175.328 -0.064 0.000 1.158 105 H CA -0.595 55.419 56.048 -0.056 0.000 1.159 105 H CB 0.819 30.550 29.762 -0.051 0.000 1.757 105 H HN 0.207 nan 8.280 nan 0.000 0.546 106 I N 4.247 124.378 120.570 -0.731 0.000 2.545 106 I HA 0.315 4.038 4.170 -0.745 0.000 0.292 106 I C -0.788 174.884 176.117 -0.741 0.000 1.040 106 I CA -1.199 59.775 61.300 -0.542 0.000 1.068 106 I CB 2.292 40.087 38.000 -0.342 0.000 1.251 106 I HN 0.299 nan 8.210 nan 0.000 0.424 107 V N 4.397 124.073 119.914 -0.397 0.000 2.370 107 V HA 0.402 4.074 4.120 -0.745 0.000 0.279 107 V C -0.002 175.991 176.094 -0.168 0.000 1.029 107 V CA -0.208 61.935 62.300 -0.262 0.000 0.870 107 V CB 1.442 33.210 31.823 -0.091 0.000 0.984 107 V HN 0.773 nan 8.190 nan 0.000 0.451 108 S N 3.995 119.569 115.700 -0.210 0.000 2.513 108 S HA 0.811 4.833 4.470 -0.745 0.000 0.299 108 S C 0.093 174.749 174.600 0.092 0.000 1.087 108 S CA -0.177 58.002 58.200 -0.034 0.000 1.012 108 S CB 1.635 64.763 63.200 -0.120 0.000 1.044 108 S HN 1.149 nan 8.310 nan 0.000 0.485 109 A N 2.922 125.835 122.820 0.154 0.000 2.507 109 A HA 0.341 4.214 4.320 -0.745 0.000 0.235 109 A C 1.172 178.939 177.584 0.305 0.000 1.070 109 A CA 0.139 52.275 52.037 0.165 0.000 0.768 109 A CB -0.145 18.910 19.000 0.092 0.000 1.011 109 A HN 0.920 nan 8.150 nan 0.000 0.502 110 S N 0.860 116.711 115.700 0.251 0.000 2.439 110 S HA 0.155 4.178 4.470 -0.745 0.000 0.224 110 S C 1.302 176.006 174.600 0.173 0.000 1.029 110 S CA 0.651 59.005 58.200 0.256 0.000 0.946 110 S CB 0.018 63.315 63.200 0.161 0.000 0.797 110 S HN 1.105 nan 8.310 nan 0.000 0.504 111 A N 2.605 125.488 122.820 0.105 0.000 3.037 111 A HA 0.524 4.396 4.320 -0.745 0.000 0.272 111 A C 0.287 177.910 177.584 0.065 0.000 1.723 111 A CA -0.444 51.621 52.037 0.047 0.000 1.413 111 A CB -1.140 17.863 19.000 0.006 0.000 1.112 111 A HN 0.567 nan 8.150 nan 0.000 0.606 112 I N -3.436 117.214 120.570 0.133 0.000 3.145 112 I HA 0.569 4.292 4.170 -0.745 0.000 0.313 112 I C -0.112 176.125 176.117 0.200 0.000 1.122 112 I CA -1.540 59.871 61.300 0.184 0.000 0.987 112 I CB 1.093 39.288 38.000 0.326 0.000 1.236 112 I HN 0.254 nan 8.210 nan 0.000 0.453 113 Y N 2.444 122.806 120.300 0.103 0.000 2.895 113 Y HA 0.137 4.240 4.550 -0.745 0.000 0.334 113 Y C 1.439 177.428 175.900 0.149 0.000 1.261 113 Y CA 1.103 59.272 58.100 0.115 0.000 1.560 113 Y CB 1.122 39.658 38.460 0.126 0.000 1.253 113 Y HN 0.774 nan 8.280 nan 0.000 0.582 114 G N 3.431 111.987 108.800 -0.407 0.000 2.476 114 G HA2 -0.311 3.202 3.960 -0.745 0.000 0.218 114 G HA3 -0.311 3.202 3.960 -0.745 0.000 0.218 114 G C 1.512 176.313 174.900 -0.166 0.000 1.164 114 G CA 1.165 46.106 45.100 -0.265 0.000 0.768 114 G HN 0.809 nan 8.290 nan 0.000 0.560 115 C N 0.507 119.597 119.300 -0.349 0.000 2.435 115 C HA 0.041 4.054 4.460 -0.745 0.000 0.279 115 C C 3.204 178.327 174.990 0.222 0.000 1.321 115 C CA 1.305 60.331 59.018 0.015 0.000 1.752 115 C CB -1.031 26.778 27.740 0.114 0.000 1.959 115 C HN 0.453 nan 8.230 nan 0.000 0.500 116 T N -0.608 114.145 114.554 0.331 0.000 2.746 116 T HA -0.214 3.688 4.350 -0.745 0.000 0.267 116 T C 1.825 176.703 174.700 0.296 0.000 1.039 116 T CA 1.513 63.808 62.100 0.326 0.000 1.142 116 T CB -0.538 68.541 68.868 0.353 0.000 0.866 116 T HN 0.623 nan 8.240 nan 0.000 0.444 117 H N 1.232 120.399 119.070 0.162 0.000 2.352 117 H HA -0.013 4.095 4.556 -0.746 0.000 0.299 117 H C 2.406 177.780 175.328 0.077 0.000 1.097 117 H CA 1.681 57.782 56.048 0.089 0.000 1.311 117 H CB -0.301 29.430 29.762 -0.051 0.000 1.377 117 H HN 0.371 nan 8.280 nan 0.000 0.504 118 A N 0.654 123.636 122.820 0.270 0.000 1.877 118 A HA -0.184 3.689 4.320 -0.745 0.000 0.216 118 A C 2.378 180.117 177.584 0.260 0.000 1.186 118 A CA 1.361 53.574 52.037 0.294 0.000 0.620 118 A CB -1.192 17.953 19.000 0.242 0.000 0.822 118 A HN 0.476 nan 8.150 nan 0.000 0.443 119 F N 0.709 120.727 119.950 0.113 0.000 2.095 119 F HA -0.158 3.923 4.527 -0.743 0.000 0.298 119 F C 1.864 177.689 175.800 0.042 0.000 1.104 119 F CA 1.865 59.915 58.000 0.083 0.000 1.232 119 F CB -0.372 38.669 39.000 0.069 0.000 0.987 119 F HN 0.136 nan 8.300 nan 0.000 0.475 120 L N -0.088 121.073 121.223 -0.103 0.000 2.093 120 L HA -0.167 3.726 4.340 -0.745 0.000 0.208 120 L C 2.663 179.439 176.870 -0.157 0.000 1.085 120 L CA 1.437 56.134 54.840 -0.238 0.000 0.755 120 L CB -0.847 41.188 42.059 -0.041 0.000 0.904 120 L HN 0.355 nan 8.230 nan 0.000 0.435 121 S N -2.210 113.430 115.700 -0.101 0.000 2.439 121 S HA -0.052 3.971 4.470 -0.745 0.000 0.224 121 S C 1.750 176.099 174.600 -0.419 0.000 1.029 121 S CA 0.268 58.330 58.200 -0.230 0.000 0.946 121 S CB -0.193 62.724 63.200 -0.472 0.000 0.797 121 S HN 0.437 nan 8.310 nan 0.000 0.504 122 H N 0.324 119.362 119.070 -0.054 0.000 2.501 122 H HA 0.414 4.522 4.556 -0.746 0.000 0.281 122 H C 1.967 177.195 175.328 -0.167 0.000 0.988 122 H CA 0.896 56.897 56.048 -0.079 0.000 1.232 122 H CB -0.047 29.694 29.762 -0.035 0.000 1.455 122 H HN 0.391 nan 8.280 nan 0.000 0.501 123 S N 0.842 116.477 115.700 -0.108 0.000 2.356 123 S HA -0.032 3.991 4.470 -0.745 0.000 0.219 123 S C 2.224 176.564 174.600 -0.432 0.000 1.036 123 S CA 0.472 58.521 58.200 -0.251 0.000 0.965 123 S CB 0.151 63.339 63.200 -0.021 0.000 0.864 123 S HN 0.099 nan 8.310 nan 0.000 0.471 124 M N 1.275 120.579 119.600 -0.493 0.000 2.073 124 M HA -0.060 3.973 4.480 -0.745 0.000 0.258 124 M C -1.018 175.164 176.300 -0.196 0.000 1.070 124 M CA 1.568 56.665 55.300 -0.339 0.000 1.103 124 M CB -2.662 29.658 32.600 -0.467 0.000 1.321 124 M HN 0.102 nan 8.290 nan 0.000 0.405 125 P HA -0.141 nan 4.420 nan 0.000 0.219 125 P C 1.025 178.237 177.300 -0.147 0.000 1.146 125 P CA 1.348 64.369 63.100 -0.132 0.000 0.808 125 P CB -0.191 31.443 31.700 -0.110 0.000 0.779 126 K N -1.846 118.385 120.400 -0.281 0.000 2.439 126 K HA 0.020 3.893 4.320 -0.745 0.000 0.197 126 K C 0.581 176.975 176.600 -0.344 0.000 1.041 126 K CA 0.771 56.853 56.287 -0.341 0.000 0.970 126 K CB -0.242 31.989 32.500 -0.448 0.000 0.773 126 K HN 0.179 nan 8.250 nan 0.000 0.479 127 F N -0.055 119.880 119.950 -0.025 0.000 2.641 127 F HA 0.264 4.344 4.527 -0.746 0.000 0.302 127 F C 1.296 177.088 175.800 -0.013 0.000 1.098 127 F CA -0.415 57.580 58.000 -0.010 0.000 1.318 127 F CB 0.392 39.391 39.000 -0.002 0.000 1.035 127 F HN 0.099 nan 8.300 nan 0.000 0.551 128 G N 1.014 109.869 108.800 0.093 0.000 2.143 128 G HA2 -0.306 3.206 3.960 -0.745 0.000 0.249 128 G HA3 -0.306 3.206 3.960 -0.745 0.000 0.249 128 G C 0.097 175.025 174.900 0.047 0.000 0.981 128 G CA -0.119 45.016 45.100 0.059 0.000 0.665 128 G HN 0.328 nan 8.290 nan 0.000 0.528 129 I N 1.406 121.998 120.570 0.037 0.000 2.328 129 I HA 0.275 3.998 4.170 -0.745 0.000 0.287 129 I C 0.239 176.328 176.117 -0.047 0.000 1.012 129 I CA -0.658 60.646 61.300 0.006 0.000 1.195 129 I CB 1.018 39.023 38.000 0.008 0.000 1.350 129 I HN 0.125 nan 8.210 nan 0.000 0.464 130 N N 4.707 123.402 118.700 -0.010 0.000 2.524 130 N HA 0.567 4.860 4.740 -0.745 0.000 0.283 130 N C -1.109 174.332 175.510 -0.115 0.000 1.142 130 N CA -0.571 52.472 53.050 -0.011 0.000 0.984 130 N CB 1.948 40.488 38.487 0.089 0.000 1.155 130 N HN 0.183 nan 8.380 nan 0.000 0.467 131 V N 1.048 120.829 119.914 -0.221 0.000 2.588 131 V HA 0.351 4.023 4.120 -0.745 0.000 0.304 131 V C -0.532 175.291 176.094 -0.452 0.000 1.042 131 V CA -0.750 61.252 62.300 -0.498 0.000 0.877 131 V CB 1.772 33.188 31.823 -0.678 0.000 0.996 131 V HN 0.618 nan 8.190 nan 0.000 0.425 132 S N 4.368 119.807 115.700 -0.435 0.000 2.437 132 S HA 0.721 4.744 4.470 -0.745 0.000 0.305 132 S C -0.744 173.629 174.600 -0.378 0.000 1.109 132 S CA -0.292 57.781 58.200 -0.213 0.000 1.099 132 S CB 0.574 63.813 63.200 0.065 0.000 1.004 132 S HN 0.443 nan 8.310 nan 0.000 0.475 133 F N 2.708 122.642 119.950 -0.027 0.000 2.408 133 F HA 0.599 4.678 4.527 -0.746 0.000 0.344 133 F C 0.553 176.361 175.800 0.013 0.000 1.112 133 F CA -0.650 57.340 58.000 -0.017 0.000 1.096 133 F CB 1.226 40.218 39.000 -0.013 0.000 1.129 133 F HN 0.359 nan 8.300 nan 0.000 0.486 134 V N -1.033 118.992 119.914 0.185 0.000 3.160 134 V HA 0.573 4.245 4.120 -0.745 0.000 0.310 134 V C -1.155 175.000 176.094 0.102 0.000 1.181 134 V CA -1.022 61.346 62.300 0.113 0.000 1.047 134 V CB 1.995 33.855 31.823 0.062 0.000 1.068 134 V HN 0.560 nan 8.190 nan 0.000 0.441 135 D N 1.430 121.870 120.400 0.066 0.000 2.374 135 D HA 0.523 4.716 4.640 -0.745 0.000 0.240 135 D C 0.958 177.279 176.300 0.034 0.000 1.229 135 D CA 0.429 54.458 54.000 0.048 0.000 0.895 135 D CB 1.286 42.106 40.800 0.034 0.000 1.046 135 D HN 0.939 nan 8.370 nan 0.000 0.498 136 A N 3.587 126.426 122.820 0.032 0.000 2.209 136 A HA 0.109 3.981 4.320 -0.745 0.000 0.212 136 A C 1.972 179.556 177.584 0.001 0.000 1.158 136 A CA 1.022 53.066 52.037 0.011 0.000 0.742 136 A CB -0.153 18.848 19.000 0.000 0.000 0.790 136 A HN 0.590 nan 8.150 nan 0.000 0.472 137 A N -0.275 122.551 122.820 0.010 0.000 2.172 137 A HA 0.022 3.895 4.320 -0.745 0.000 0.216 137 A C 0.996 178.587 177.584 0.011 0.000 1.154 137 A CA 0.700 52.744 52.037 0.013 0.000 0.701 137 A CB -0.147 18.866 19.000 0.022 0.000 0.789 137 A HN 0.426 nan 8.150 nan 0.000 0.465 138 K N -0.105 120.301 120.400 0.010 0.000 2.478 138 K HA 0.296 4.169 4.320 -0.745 0.000 0.236 138 K C -2.434 174.167 176.600 0.003 0.000 1.021 138 K CA -1.869 54.423 56.287 0.008 0.000 1.010 138 K CB 1.511 34.018 32.500 0.013 0.000 1.331 138 K HN -0.042 nan 8.250 nan 0.000 0.470 139 P HA -0.270 nan 4.420 nan 0.000 0.218 139 P C 1.151 178.446 177.300 -0.008 0.000 1.146 139 P CA 1.148 64.241 63.100 -0.012 0.000 0.813 139 P CB 0.263 31.952 31.700 -0.018 0.000 0.778 140 E N 0.689 120.888 120.200 -0.002 0.000 2.204 140 E HA -0.216 3.686 4.350 -0.745 0.000 0.194 140 E C 1.481 178.084 176.600 0.005 0.000 0.989 140 E CA 1.309 57.709 56.400 0.001 0.000 0.824 140 E CB -0.894 28.807 29.700 0.003 0.000 0.756 140 E HN 0.362 nan 8.360 nan 0.000 0.477 141 E N 0.671 120.876 120.200 0.009 0.000 2.150 141 E HA -0.052 3.851 4.350 -0.745 0.000 0.193 141 E C 2.352 178.961 176.600 0.015 0.000 0.985 141 E CA 0.837 57.246 56.400 0.015 0.000 0.814 141 E CB -0.108 29.605 29.700 0.023 0.000 0.752 141 E HN 0.356 nan 8.360 nan 0.000 0.466 142 I N 0.887 121.462 120.570 0.007 0.000 2.142 142 I HA -0.272 3.451 4.170 -0.745 0.000 0.240 142 I C 2.661 178.780 176.117 0.004 0.000 1.078 142 I CA 0.944 62.244 61.300 0.001 0.000 1.343 142 I CB -0.199 37.792 38.000 -0.015 0.000 1.046 142 I HN 0.003 nan 8.210 nan 0.000 0.405 143 R N 1.883 122.382 120.500 -0.001 0.000 2.083 143 R HA -0.162 3.731 4.340 -0.745 0.000 0.237 143 R C 2.140 178.444 176.300 0.007 0.000 1.137 143 R CA 2.070 58.171 56.100 0.000 0.000 0.951 143 R CB -0.808 29.490 30.300 -0.003 0.000 0.851 143 R HN 0.361 nan 8.270 nan 0.000 0.434 144 A N -0.310 122.515 122.820 0.008 0.000 2.067 144 A HA 0.083 3.955 4.320 -0.745 0.000 0.219 144 A C 2.141 179.732 177.584 0.012 0.000 1.158 144 A CA 1.491 53.533 52.037 0.008 0.000 0.661 144 A CB -0.635 18.371 19.000 0.009 0.000 0.801 144 A HN 0.489 nan 8.150 nan 0.000 0.452 145 A N -1.239 121.596 122.820 0.026 0.000 2.238 145 A HA 0.377 4.249 4.320 -0.745 0.000 0.210 145 A C 0.940 178.570 177.584 0.077 0.000 1.179 145 A CA -0.105 51.961 52.037 0.049 0.000 0.827 145 A CB -0.245 18.794 19.000 0.065 0.000 0.856 145 A HN 0.387 nan 8.150 nan 0.000 0.488 146 M N 0.935 120.565 119.600 0.050 0.000 2.239 146 M HA 0.265 4.297 4.480 -0.745 0.000 0.348 146 M C 0.236 176.538 176.300 0.003 0.000 1.239 146 M CA 0.876 56.210 55.300 0.057 0.000 1.114 146 M CB -0.141 32.478 32.600 0.032 0.000 1.641 146 M HN 0.272 nan 8.290 nan 0.000 0.453 147 R N 2.611 123.106 120.500 -0.008 0.000 2.912 147 R HA 0.422 4.314 4.340 -0.745 0.000 0.262 147 R C -1.796 174.485 176.300 -0.031 0.000 1.057 147 R CA -1.666 54.382 56.100 -0.087 0.000 0.981 147 R CB 0.494 30.625 30.300 -0.282 0.000 1.201 147 R HN 0.263 nan 8.270 nan 0.000 0.484 148 P HA -0.193 nan 4.420 nan 0.000 0.219 148 P C 0.438 177.740 177.300 0.003 0.000 1.146 148 P CA 1.229 64.321 63.100 -0.013 0.000 0.808 148 P CB 0.281 31.968 31.700 -0.020 0.000 0.779 149 E N -1.687 118.512 120.200 -0.001 0.000 2.474 149 E HA 0.040 3.943 4.350 -0.745 0.000 0.195 149 E C -0.112 176.545 176.600 0.094 0.000 1.039 149 E CA 0.301 56.722 56.400 0.035 0.000 0.881 149 E CB -1.059 28.656 29.700 0.026 0.000 0.970 149 E HN 0.068 nan 8.360 nan 0.000 0.486 150 T N 2.745 117.371 114.554 0.121 0.000 2.817 150 T HA 0.112 4.015 4.350 -0.745 0.000 0.295 150 T C 0.852 175.594 174.700 0.071 0.000 0.958 150 T CA -0.124 62.074 62.100 0.163 0.000 1.157 150 T CB 1.056 70.045 68.868 0.201 0.000 0.898 150 T HN -0.023 nan 8.240 nan 0.000 0.536 151 K N 1.994 122.419 120.400 0.041 0.000 2.335 151 K HA 0.261 4.134 4.320 -0.745 0.000 0.195 151 K C 0.291 176.897 176.600 0.010 0.000 1.058 151 K CA 0.378 56.681 56.287 0.026 0.000 0.988 151 K CB 0.724 33.240 32.500 0.026 0.000 0.880 151 K HN 0.385 nan 8.250 nan 0.000 0.513 152 V N 1.424 121.331 119.914 -0.012 0.000 2.808 152 V HA 0.308 3.980 4.120 -0.745 0.000 0.308 152 V C -0.782 175.294 176.094 -0.029 0.000 1.099 152 V CA -1.035 61.257 62.300 -0.014 0.000 0.920 152 V CB 2.670 34.491 31.823 -0.004 0.000 1.014 152 V HN -0.269 nan 8.190 nan 0.000 0.425 153 V N 4.126 124.031 119.914 -0.016 0.000 2.435 153 V HA 0.475 4.148 4.120 -0.745 0.000 0.290 153 V C -1.135 174.978 176.094 0.031 0.000 1.030 153 V CA -0.678 61.611 62.300 -0.019 0.000 0.881 153 V CB 1.611 33.404 31.823 -0.050 0.000 0.983 153 V HN 0.794 nan 8.190 nan 0.000 0.445 154 Y N 6.678 126.929 120.300 -0.082 0.000 2.350 154 Y HA 0.792 4.894 4.550 -0.746 0.000 0.338 154 Y C -0.335 175.543 175.900 -0.037 0.000 0.961 154 Y CA -0.896 57.171 58.100 -0.054 0.000 1.100 154 Y CB 1.441 39.877 38.460 -0.039 0.000 1.179 154 Y HN 0.678 nan 8.280 nan 0.000 0.454 155 I N 1.641 121.842 120.570 -0.616 0.000 2.969 155 I HA 0.695 4.418 4.170 -0.745 0.000 0.307 155 I C -1.572 174.231 176.117 -0.523 0.000 1.149 155 I CA -1.077 59.975 61.300 -0.414 0.000 1.008 155 I CB 2.835 40.705 38.000 -0.217 0.000 1.232 155 I HN 0.523 nan 8.210 nan 0.000 0.435 156 E N 1.473 121.496 120.200 -0.294 0.000 2.248 156 E HA 0.604 4.507 4.350 -0.745 0.000 0.267 156 E C -1.308 175.183 176.600 -0.183 0.000 0.877 156 E CA -0.839 55.413 56.400 -0.247 0.000 0.759 156 E CB 2.583 32.165 29.700 -0.197 0.000 1.182 156 E HN 0.688 nan 8.360 nan 0.000 0.418 157 T N 2.827 117.281 114.554 -0.166 0.000 3.295 157 T HA 0.344 4.247 4.350 -0.745 0.000 0.331 157 T C -2.851 171.813 174.700 -0.060 0.000 1.142 157 T CA -1.742 60.293 62.100 -0.108 0.000 1.078 157 T CB 1.336 70.154 68.868 -0.084 0.000 1.150 157 T HN 0.083 nan 8.240 nan 0.000 0.465 158 P HA 0.463 nan 4.420 nan 0.000 0.271 158 P C -1.159 176.053 177.300 -0.147 0.000 1.233 158 P CA -0.325 62.775 63.100 0.001 0.000 0.789 158 P CB 0.444 32.232 31.700 0.147 0.000 0.951 159 A N 1.759 124.526 122.820 -0.089 0.000 2.311 159 A HA 0.454 4.327 4.320 -0.745 0.000 0.334 159 A C -0.087 177.440 177.584 -0.095 0.000 1.139 159 A CA -0.619 51.329 52.037 -0.148 0.000 0.830 159 A CB 0.422 19.382 19.000 -0.067 0.000 1.234 159 A HN 0.472 nan 8.150 nan 0.000 0.483 160 N N 0.754 119.391 118.700 -0.106 0.000 2.530 160 N HA 0.372 4.665 4.740 -0.745 0.000 0.277 160 N C -2.057 173.434 175.510 -0.032 0.000 1.168 160 N CA -1.051 52.001 53.050 0.004 0.000 0.979 160 N CB 1.319 39.840 38.487 0.057 0.000 1.141 160 N HN 0.337 nan 8.380 nan 0.000 0.459 161 P HA 0.133 nan 4.420 nan 0.000 0.272 161 P C 0.524 177.789 177.300 -0.058 0.000 1.276 161 P CA 0.416 63.499 63.100 -0.029 0.000 0.871 161 P CB 0.290 31.932 31.700 -0.097 0.000 1.313 162 T N -2.812 111.648 114.554 -0.157 0.000 3.176 162 T HA 0.268 4.170 4.350 -0.745 0.000 0.263 162 T C 0.737 175.426 174.700 -0.018 0.000 1.021 162 T CA -0.349 61.552 62.100 -0.333 0.000 0.905 162 T CB -1.024 67.380 68.868 -0.773 0.000 1.057 162 T HN -0.092 nan 8.240 nan 0.000 0.558 163 L N 1.355 122.645 121.223 0.112 0.000 3.717 163 L HA -0.207 3.686 4.340 -0.745 0.000 0.414 163 L C 0.767 177.801 176.870 0.273 0.000 1.228 163 L CA 0.195 55.173 54.840 0.230 0.000 0.918 163 L CB -2.898 39.365 42.059 0.341 0.000 1.865 163 L HN 0.688 nan 8.230 nan 0.000 0.922 164 S N -0.420 115.366 115.700 0.144 0.000 2.589 164 S HA 0.679 4.702 4.470 -0.745 0.000 0.265 164 S C 0.116 174.793 174.600 0.128 0.000 1.342 164 S CA -0.774 57.520 58.200 0.157 0.000 1.005 164 S CB 1.835 65.067 63.200 0.053 0.000 0.909 164 S HN 0.323 nan 8.310 nan 0.000 0.555 165 L N 0.527 121.826 121.223 0.126 0.000 2.313 165 L HA 0.744 4.637 4.340 -0.745 0.000 0.268 165 L C -0.867 176.010 176.870 0.011 0.000 1.010 165 L CA -1.269 53.596 54.840 0.042 0.000 0.814 165 L CB 1.781 43.848 42.059 0.014 0.000 1.304 165 L HN 0.462 nan 8.230 nan 0.000 0.441 166 V N -0.220 119.679 119.914 -0.025 0.000 2.588 166 V HA 0.199 3.872 4.120 -0.745 0.000 0.304 166 V C -0.745 175.320 176.094 -0.049 0.000 1.042 166 V CA -0.612 61.666 62.300 -0.037 0.000 0.877 166 V CB 1.992 33.780 31.823 -0.059 0.000 0.996 166 V HN 0.654 nan 8.190 nan 0.000 0.425 167 D N 3.725 124.099 120.400 -0.043 0.000 2.383 167 D HA 0.231 4.424 4.640 -0.745 0.000 0.245 167 D C 1.054 177.317 176.300 -0.062 0.000 1.263 167 D CA 0.154 54.125 54.000 -0.048 0.000 0.936 167 D CB 0.654 41.432 40.800 -0.037 0.000 1.053 167 D HN 0.475 nan 8.370 nan 0.000 0.507 168 I N 2.376 122.904 120.570 -0.070 0.000 2.163 168 I HA -0.236 3.487 4.170 -0.745 0.000 0.243 168 I C 2.280 178.350 176.117 -0.079 0.000 1.085 168 I CA 0.956 62.207 61.300 -0.081 0.000 1.347 168 I CB -0.079 37.874 38.000 -0.078 0.000 1.044 168 I HN 0.476 nan 8.210 nan 0.000 0.408 169 E N 0.446 120.608 120.200 -0.063 0.000 2.077 169 E HA -0.214 3.689 4.350 -0.745 0.000 0.193 169 E C 2.087 178.651 176.600 -0.060 0.000 0.989 169 E CA 1.882 58.250 56.400 -0.054 0.000 0.800 169 E CB 0.076 29.752 29.700 -0.040 0.000 0.746 169 E HN 0.411 nan 8.360 nan 0.000 0.452 170 T N 0.189 114.710 114.554 -0.056 0.000 2.777 170 T HA -0.105 3.797 4.350 -0.745 0.000 0.266 170 T C 1.892 176.549 174.700 -0.072 0.000 1.040 170 T CA 1.223 63.292 62.100 -0.052 0.000 1.141 170 T CB -0.100 68.745 68.868 -0.039 0.000 0.868 170 T HN 0.024 nan 8.240 nan 0.000 0.444 171 V N 1.699 121.562 119.914 -0.084 0.000 2.427 171 V HA -0.128 3.545 4.120 -0.745 0.000 0.248 171 V C 2.866 178.859 176.094 -0.170 0.000 1.051 171 V CA 1.520 63.757 62.300 -0.104 0.000 1.048 171 V CB -1.191 30.575 31.823 -0.097 0.000 0.666 171 V HN 0.509 nan 8.190 nan 0.000 0.456 172 A N 0.720 123.417 122.820 -0.204 0.000 1.908 172 A HA -0.148 3.725 4.320 -0.745 0.000 0.218 172 A C 2.435 179.744 177.584 -0.458 0.000 1.181 172 A CA 2.119 53.924 52.037 -0.387 0.000 0.627 172 A CB -1.277 17.572 19.000 -0.253 0.000 0.818 172 A HN 0.526 nan 8.150 nan 0.000 0.445 173 G N -0.136 108.552 108.800 -0.186 0.000 2.418 173 G HA2 -0.182 3.331 3.960 -0.745 0.000 0.217 173 G HA3 -0.182 3.331 3.960 -0.745 0.000 0.217 173 G C 1.533 176.392 174.900 -0.069 0.000 1.158 173 G CA 1.115 46.170 45.100 -0.075 0.000 0.771 173 G HN 0.490 nan 8.290 nan 0.000 0.545 174 I N 1.335 121.853 120.570 -0.087 0.000 2.179 174 I HA -0.170 3.552 4.170 -0.745 0.000 0.242 174 I C 3.311 179.391 176.117 -0.063 0.000 1.088 174 I CA 0.982 62.247 61.300 -0.058 0.000 1.357 174 I CB -0.252 37.716 38.000 -0.052 0.000 1.051 174 I HN 0.245 nan 8.210 nan 0.000 0.409 175 A N 0.285 123.026 122.820 -0.132 0.000 1.883 175 A HA -0.263 3.609 4.320 -0.745 0.000 0.217 175 A C 2.098 179.675 177.584 -0.011 0.000 1.186 175 A CA 1.866 53.838 52.037 -0.108 0.000 0.624 175 A CB -1.272 17.613 19.000 -0.191 0.000 0.822 175 A HN 0.505 nan 8.150 nan 0.000 0.444 176 H N -1.692 117.369 119.070 -0.016 0.000 2.389 176 H HA -0.116 3.992 4.556 -0.746 0.000 0.299 176 H C 2.306 177.628 175.328 -0.009 0.000 1.081 176 H CA 1.258 57.297 56.048 -0.014 0.000 1.345 176 H CB 0.075 29.827 29.762 -0.016 0.000 1.393 176 H HN 0.641 nan 8.280 nan 0.000 0.520 177 Q N 0.661 120.524 119.800 0.105 0.000 2.181 177 Q HA -0.162 3.731 4.340 -0.745 0.000 0.205 177 Q C 1.450 177.476 176.000 0.043 0.000 0.980 177 Q CA 1.281 57.118 55.803 0.057 0.000 0.862 177 Q CB 0.300 29.056 28.738 0.030 0.000 0.905 177 Q HN 0.372 nan 8.270 nan 0.000 0.429 178 Q N -1.328 118.497 119.800 0.041 0.000 2.280 178 Q HA 0.209 4.102 4.340 -0.745 0.000 0.201 178 Q C 0.590 176.614 176.000 0.039 0.000 0.890 178 Q CA 0.658 56.480 55.803 0.031 0.000 0.947 178 Q CB 1.028 29.779 28.738 0.022 0.000 1.081 178 Q HN 0.544 nan 8.270 nan 0.000 0.502 179 G N 0.737 109.571 108.800 0.056 0.000 2.147 179 G HA2 -0.255 3.257 3.960 -0.745 0.000 0.244 179 G HA3 -0.255 3.257 3.960 -0.745 0.000 0.244 179 G C 0.221 175.156 174.900 0.059 0.000 1.005 179 G CA 0.301 45.432 45.100 0.052 0.000 0.713 179 G HN 0.570 nan 8.290 nan 0.000 0.515 180 A N -0.633 122.233 122.820 0.076 0.000 2.294 180 A HA 0.892 4.764 4.320 -0.745 0.000 0.330 180 A C 0.368 178.018 177.584 0.109 0.000 1.133 180 A CA -0.668 51.407 52.037 0.063 0.000 0.836 180 A CB 0.973 19.993 19.000 0.033 0.000 1.190 180 A HN 0.748 nan 8.150 nan 0.000 0.492 181 L N 0.663 121.921 121.223 0.058 0.000 2.399 181 L HA 0.424 4.317 4.340 -0.745 0.000 0.266 181 L C -0.420 176.454 176.870 0.008 0.000 1.114 181 L CA -0.651 54.224 54.840 0.057 0.000 0.804 181 L CB 1.104 43.144 42.059 -0.032 0.000 1.146 181 L HN 0.639 nan 8.230 nan 0.000 0.451 182 L N 3.010 124.231 121.223 -0.003 0.000 2.287 182 L HA 0.517 4.410 4.340 -0.745 0.000 0.287 182 L C -0.649 176.181 176.870 -0.066 0.000 1.022 182 L CA -0.141 54.656 54.840 -0.070 0.000 0.814 182 L CB 1.573 43.544 42.059 -0.147 0.000 1.217 182 L HN 0.223 nan 8.230 nan 0.000 0.420 183 V N 5.964 125.842 119.914 -0.059 0.000 2.417 183 V HA 0.565 4.238 4.120 -0.745 0.000 0.291 183 V C -0.417 175.566 176.094 -0.185 0.000 1.024 183 V CA -0.642 61.625 62.300 -0.054 0.000 0.861 183 V CB 1.786 33.672 31.823 0.105 0.000 0.985 183 V HN 0.528 nan 8.190 nan 0.000 0.436 184 V N 3.390 123.192 119.914 -0.188 0.000 2.487 184 V HA 0.387 4.059 4.120 -0.745 0.000 0.298 184 V C -0.397 175.541 176.094 -0.259 0.000 1.028 184 V CA -0.652 61.486 62.300 -0.269 0.000 0.860 184 V CB 1.995 33.706 31.823 -0.186 0.000 0.991 184 V HN 0.881 nan 8.190 nan 0.000 0.427 185 D N 3.715 123.916 120.400 -0.331 0.000 2.339 185 D HA 0.112 4.304 4.640 -0.745 0.000 0.241 185 D C 0.407 176.578 176.300 -0.216 0.000 1.183 185 D CA 0.110 53.976 54.000 -0.224 0.000 0.859 185 D CB 0.862 41.578 40.800 -0.141 0.000 1.067 185 D HN 0.537 nan 8.370 nan 0.000 0.484 186 N N 2.225 120.741 118.700 -0.308 0.000 2.238 186 N HA 0.039 4.331 4.740 -0.745 0.000 0.222 186 N C 0.979 176.513 175.510 0.039 0.000 1.133 186 N CA -0.042 52.886 53.050 -0.202 0.000 0.854 186 N CB 0.386 38.714 38.487 -0.266 0.000 1.041 186 N HN 0.228 nan 8.380 nan 0.000 0.510 187 T N -0.121 114.497 114.554 0.106 0.000 2.665 187 T HA -0.125 3.778 4.350 -0.745 0.000 0.268 187 T C 1.120 176.134 174.700 0.523 0.000 1.035 187 T CA 1.213 63.538 62.100 0.375 0.000 1.151 187 T CB -0.320 68.708 68.868 0.267 0.000 0.862 187 T HN 0.207 nan 8.240 nan 0.000 0.438 188 F N 0.661 120.721 119.950 0.183 0.000 2.269 188 F HA 0.062 4.142 4.527 -0.746 0.000 0.301 188 F C 2.287 178.205 175.800 0.196 0.000 1.082 188 F CA 0.554 58.698 58.000 0.239 0.000 1.360 188 F CB -0.495 38.597 39.000 0.153 0.000 1.041 188 F HN 0.146 nan 8.300 nan 0.000 0.512 189 M N -0.921 118.859 119.600 0.301 0.000 2.447 189 M HA 0.092 4.125 4.480 -0.745 0.000 0.266 189 M C 0.794 177.153 176.300 0.097 0.000 1.120 189 M CA 1.080 56.455 55.300 0.124 0.000 1.166 189 M CB -0.821 31.839 32.600 0.101 0.000 1.349 189 M HN 0.191 nan 8.290 nan 0.000 0.463 190 S N 0.125 115.971 115.700 0.243 0.000 3.662 190 S HA -0.078 3.945 4.470 -0.745 0.000 0.787 190 S C -2.343 172.401 174.600 0.240 0.000 1.315 190 S CA -0.046 58.294 58.200 0.233 0.000 1.186 190 S CB -1.740 61.541 63.200 0.135 0.000 0.500 190 S HN 0.121 nan 8.310 nan 0.000 0.528 191 P HA -0.005 nan 4.420 nan 0.000 0.225 191 P C 1.254 178.679 177.300 0.208 0.000 1.148 191 P CA 1.536 64.798 63.100 0.270 0.000 0.779 191 P CB -0.226 31.687 31.700 0.355 0.000 0.780 192 Y N -0.428 119.954 120.300 0.136 0.000 2.352 192 Y HA -0.175 3.929 4.550 -0.744 0.000 0.292 192 Y C 1.841 177.657 175.900 -0.141 0.000 1.136 192 Y CA 1.427 59.531 58.100 0.008 0.000 1.227 192 Y CB -0.430 38.101 38.460 0.119 0.000 0.991 192 Y HN -0.031 nan 8.280 nan 0.000 0.545 193 C N -0.573 118.715 119.300 -0.020 0.000 3.188 193 C HA 0.277 4.290 4.460 -0.745 0.000 0.315 193 C C 0.232 175.158 174.990 -0.108 0.000 1.285 193 C CA -0.126 58.838 59.018 -0.091 0.000 1.729 193 C CB -0.417 27.314 27.740 -0.015 0.000 2.257 193 C HN 0.442 nan 8.230 nan 0.000 0.645 194 Q N 0.444 120.206 119.800 -0.063 0.000 2.386 194 Q HA 0.247 4.140 4.340 -0.745 0.000 0.274 194 Q C -1.810 174.178 176.000 -0.021 0.000 1.011 194 Q CA -0.130 55.640 55.803 -0.055 0.000 0.867 194 Q CB 1.150 29.873 28.738 -0.025 0.000 1.409 194 Q HN 0.244 nan 8.270 nan 0.000 0.395 195 Q N 3.635 123.411 119.800 -0.039 0.000 2.907 195 Q HA 0.241 4.134 4.340 -0.745 0.000 0.262 195 Q C -2.229 173.765 176.000 -0.009 0.000 0.997 195 Q CA -1.544 54.255 55.803 -0.008 0.000 0.797 195 Q CB 1.724 30.442 28.738 -0.033 0.000 1.228 195 Q HN 0.499 nan 8.270 nan 0.000 0.466 196 P HA -0.148 nan 4.420 nan 0.000 0.216 196 P C 1.310 178.603 177.300 -0.012 0.000 1.150 196 P CA 1.062 64.145 63.100 -0.028 0.000 0.837 196 P CB 0.318 31.988 31.700 -0.050 0.000 0.786 197 L N -0.848 120.382 121.223 0.011 0.000 2.131 197 L HA -0.183 3.710 4.340 -0.745 0.000 0.210 197 L C 2.397 179.280 176.870 0.021 0.000 1.092 197 L CA 1.405 56.259 54.840 0.023 0.000 0.759 197 L CB -0.978 41.106 42.059 0.042 0.000 0.903 197 L HN 0.063 nan 8.230 nan 0.000 0.435 198 Q N -0.125 119.682 119.800 0.013 0.000 2.436 198 Q HA -0.043 3.849 4.340 -0.745 0.000 0.209 198 Q C 1.831 177.828 176.000 -0.005 0.000 0.965 198 Q CA 0.794 56.599 55.803 0.005 0.000 0.910 198 Q CB 0.191 28.926 28.738 -0.005 0.000 0.980 198 Q HN 0.575 nan 8.270 nan 0.000 0.491 199 L N -1.352 119.865 121.223 -0.010 0.000 2.640 199 L HA 0.238 4.131 4.340 -0.745 0.000 0.230 199 L C 1.038 177.905 176.870 -0.005 0.000 1.123 199 L CA 0.369 55.199 54.840 -0.018 0.000 0.900 199 L CB 0.550 42.587 42.059 -0.037 0.000 1.146 199 L HN 0.323 nan 8.230 nan 0.000 0.484 200 G N -0.224 108.589 108.800 0.022 0.000 2.211 200 G HA2 -0.195 3.317 3.960 -0.745 0.000 0.201 200 G HA3 -0.195 3.317 3.960 -0.745 0.000 0.201 200 G C 0.438 175.400 174.900 0.102 0.000 0.997 200 G CA -0.180 44.966 45.100 0.077 0.000 0.652 200 G HN 0.390 nan 8.290 nan 0.000 0.500 201 A N 0.369 123.202 122.820 0.022 0.000 2.466 201 A HA 0.522 4.395 4.320 -0.745 0.000 0.238 201 A C 1.128 178.739 177.584 0.045 0.000 1.074 201 A CA 1.029 53.069 52.037 0.005 0.000 0.774 201 A CB 0.271 19.247 19.000 -0.041 0.000 1.015 201 A HN 0.237 nan 8.150 nan 0.000 0.498 202 D N 0.159 120.580 120.400 0.036 0.000 2.277 202 D HA 0.171 4.363 4.640 -0.745 0.000 0.209 202 D C 0.045 176.308 176.300 -0.062 0.000 0.970 202 D CA 1.217 55.216 54.000 -0.001 0.000 0.874 202 D CB 0.277 41.070 40.800 -0.013 0.000 0.982 202 D HN 0.512 nan 8.370 nan 0.000 0.504 203 I N 1.040 121.558 120.570 -0.086 0.000 2.619 203 I HA 0.207 3.929 4.170 -0.745 0.000 0.292 203 I C -0.889 175.205 176.117 -0.039 0.000 1.100 203 I CA -0.782 60.466 61.300 -0.087 0.000 1.043 203 I CB 3.286 41.145 38.000 -0.235 0.000 1.239 203 I HN -0.374 nan 8.210 nan 0.000 0.420 204 V N 5.984 125.901 119.914 0.006 0.000 2.555 204 V HA 0.584 4.256 4.120 -0.745 0.000 0.302 204 V C -0.292 175.796 176.094 -0.010 0.000 1.038 204 V CA -0.661 61.618 62.300 -0.034 0.000 0.887 204 V CB 2.231 34.041 31.823 -0.020 0.000 0.991 204 V HN 0.512 nan 8.190 nan 0.000 0.434 205 V N 1.973 121.836 119.914 -0.085 0.000 2.864 205 V HA 0.774 4.447 4.120 -0.745 0.000 0.314 205 V C -0.986 174.987 176.094 -0.202 0.000 1.073 205 V CA -0.604 61.678 62.300 -0.028 0.000 0.956 205 V CB 1.918 33.781 31.823 0.066 0.000 1.023 205 V HN 0.929 nan 8.190 nan 0.000 0.435 206 H N 0.769 119.877 119.070 0.064 0.000 2.851 206 H HA 0.642 4.751 4.556 -0.744 0.000 0.372 206 H C -0.401 174.947 175.328 0.033 0.000 1.158 206 H CA -0.234 55.849 56.048 0.058 0.000 1.159 206 H CB 1.995 31.799 29.762 0.070 0.000 1.757 206 H HN 0.912 nan 8.280 nan 0.000 0.546 207 S N 1.674 117.460 115.700 0.143 0.000 2.422 207 S HA 0.072 4.095 4.470 -0.745 0.000 0.283 207 S C 1.374 176.033 174.600 0.099 0.000 1.163 207 S CA -0.442 57.800 58.200 0.070 0.000 1.054 207 S CB -0.131 63.055 63.200 -0.024 0.000 0.967 207 S HN 0.567 nan 8.310 nan 0.000 0.499 208 V N 3.441 123.398 119.914 0.071 0.000 3.380 208 V HA 0.089 3.762 4.120 -0.745 0.000 0.268 208 V C 1.177 177.280 176.094 0.015 0.000 1.168 208 V CA 0.641 62.962 62.300 0.034 0.000 1.156 208 V CB -1.809 30.019 31.823 0.009 0.000 0.785 208 V HN 0.764 nan 8.190 nan 0.000 0.487 212 I N 0.907 121.548 120.570 0.119 0.000 2.142 212 I HA -0.307 3.416 4.170 -0.745 0.000 0.240 212 I C 2.178 178.315 176.117 0.032 0.000 1.078 212 I CA 2.420 63.739 61.300 0.031 0.000 1.343 212 I CB -0.177 37.781 38.000 -0.070 0.000 1.046 212 I HN 0.296 nan 8.210 nan 0.000 0.405 213 N N 0.494 119.212 118.700 0.029 0.000 2.109 213 N HA -0.107 4.186 4.740 -0.745 0.000 0.188 213 N C 1.474 177.084 175.510 0.167 0.000 1.034 213 N CA 2.023 55.101 53.050 0.046 0.000 0.846 213 N CB -0.111 38.386 38.487 0.017 0.000 1.010 213 N HN 0.369 nan 8.380 nan 0.000 0.425 214 G N -1.618 107.239 108.800 0.095 0.000 2.184 214 G HA2 -0.294 3.219 3.960 -0.745 0.000 0.264 214 G HA3 -0.294 3.219 3.960 -0.745 0.000 0.264 214 G C 0.338 175.178 174.900 -0.101 0.000 0.975 214 G CA 0.964 46.084 45.100 0.034 0.000 0.642 214 G HN 0.618 nan 8.290 nan 0.000 0.536 215 H N -0.549 118.507 119.070 -0.024 0.000 2.674 215 H HA 0.455 4.569 4.556 -0.738 0.000 0.274 215 H C 1.813 177.131 175.328 -0.017 0.000 1.121 215 H CA 0.496 56.532 56.048 -0.020 0.000 1.132 215 H CB 0.584 30.325 29.762 -0.035 0.000 1.606 215 H HN 1.179 nan 8.280 nan 0.000 0.558 216 G N 1.953 110.783 108.800 0.049 0.000 2.249 216 G HA2 -0.318 3.195 3.960 -0.745 0.000 0.273 216 G HA3 -0.318 3.195 3.960 -0.745 0.000 0.273 216 G C 0.266 175.192 174.900 0.044 0.000 1.036 216 G CA 0.917 46.031 45.100 0.023 0.000 0.824 216 G HN 0.625 nan 8.290 nan 0.000 0.504 217 D N -2.067 118.366 120.400 0.055 0.000 2.538 217 D HA 0.344 4.537 4.640 -0.745 0.000 0.241 217 D C 0.204 176.534 176.300 0.051 0.000 1.297 217 D CA -0.005 54.030 54.000 0.059 0.000 0.804 217 D CB 0.437 41.279 40.800 0.070 0.000 1.122 217 D HN 0.438 nan 8.370 nan 0.000 0.519 218 V N 1.507 121.441 119.914 0.034 0.000 2.686 218 V HA 0.374 4.047 4.120 -0.745 0.000 0.306 218 V C -0.740 175.371 176.094 0.028 0.000 1.065 218 V CA -0.825 61.491 62.300 0.027 0.000 0.894 218 V CB 2.320 34.140 31.823 -0.005 0.000 1.004 218 V HN 0.072 nan 8.190 nan 0.000 0.424 219 I N 3.897 124.490 120.570 0.037 0.000 2.331 219 I HA 0.831 4.554 4.170 -0.745 0.000 0.292 219 I C 0.677 176.813 176.117 0.031 0.000 0.998 219 I CA 0.308 61.628 61.300 0.034 0.000 1.267 219 I CB 1.042 39.067 38.000 0.042 0.000 1.386 219 I HN 0.821 nan 8.210 nan 0.000 0.476 220 G N 3.458 112.273 108.800 0.025 0.000 2.489 220 G HA2 0.629 4.142 3.960 -0.745 0.000 0.291 220 G HA3 0.629 4.142 3.960 -0.745 0.000 0.291 220 G C -1.245 173.673 174.900 0.030 0.000 1.487 220 G CA -0.421 44.695 45.100 0.026 0.000 0.795 220 G HN 0.849 nan 8.290 nan 0.000 0.513 221 G N -1.045 107.777 108.800 0.036 0.000 2.733 221 G HA2 0.733 4.246 3.960 -0.745 0.000 0.288 221 G HA3 0.733 4.246 3.960 -0.745 0.000 0.288 221 G C -1.533 173.407 174.900 0.067 0.000 1.373 221 G CA -0.700 44.433 45.100 0.056 0.000 0.895 221 G HN 0.659 nan 8.290 nan 0.000 0.479 222 I N 0.156 120.791 120.570 0.108 0.000 2.722 222 I HA 0.449 4.172 4.170 -0.745 0.000 0.295 222 I C -0.991 175.214 176.117 0.146 0.000 1.161 222 I CA -0.574 60.795 61.300 0.116 0.000 1.032 222 I CB 2.282 40.358 38.000 0.125 0.000 1.244 222 I HN 0.334 nan 8.210 nan 0.000 0.421 223 I N 5.548 126.193 120.570 0.124 0.000 2.465 223 I HA 0.537 4.260 4.170 -0.745 0.000 0.291 223 I C -0.673 175.540 176.117 0.160 0.000 1.014 223 I CA -0.854 60.539 61.300 0.155 0.000 1.093 223 I CB 2.235 40.335 38.000 0.166 0.000 1.267 223 I HN 0.061 nan 8.210 nan 0.000 0.431 224 V N 4.495 124.515 119.914 0.176 0.000 2.656 224 V HA 0.969 4.641 4.120 -0.745 0.000 0.307 224 V C 0.252 176.451 176.094 0.175 0.000 1.051 224 V CA -0.253 62.143 62.300 0.161 0.000 0.893 224 V CB 1.546 33.457 31.823 0.147 0.000 0.999 224 V HN 1.035 nan 8.190 nan 0.000 0.426 225 G N 3.176 112.089 108.800 0.189 0.000 2.428 225 G HA2 0.358 3.871 3.960 -0.745 0.000 0.305 225 G HA3 0.358 3.871 3.960 -0.745 0.000 0.305 225 G C -1.497 173.509 174.900 0.177 0.000 1.260 225 G CA -0.851 44.362 45.100 0.189 0.000 0.853 225 G HN 0.400 nan 8.290 nan 0.000 0.480 226 K N 0.250 120.756 120.400 0.178 0.000 2.355 226 K HA 0.128 4.001 4.320 -0.745 0.000 0.270 226 K C 1.259 177.952 176.600 0.154 0.000 1.003 226 K CA -0.305 56.066 56.287 0.139 0.000 0.957 226 K CB 1.674 34.244 32.500 0.117 0.000 0.939 226 K HN 0.586 nan 8.250 nan 0.000 0.482 227 Q N 2.159 122.016 119.800 0.096 0.000 2.112 227 Q HA -0.221 3.671 4.340 -0.745 0.000 0.206 227 Q C 1.070 177.113 176.000 0.072 0.000 0.987 227 Q CA 2.059 57.904 55.803 0.070 0.000 0.858 227 Q CB 0.062 28.830 28.738 0.050 0.000 0.905 227 Q HN 0.574 nan 8.270 nan 0.000 0.420 228 E N -0.786 119.469 120.200 0.090 0.000 2.110 228 E HA -0.130 3.773 4.350 -0.745 0.000 0.193 228 E C 1.482 178.151 176.600 0.115 0.000 0.988 228 E CA 1.234 57.688 56.400 0.090 0.000 0.804 228 E CB -0.382 29.370 29.700 0.086 0.000 0.745 228 E HN 0.470 nan 8.360 nan 0.000 0.458 229 F N 0.773 120.742 119.950 0.032 0.000 2.128 229 F HA -0.101 3.978 4.527 -0.745 0.000 0.295 229 F C 1.741 177.558 175.800 0.028 0.000 1.100 229 F CA 0.979 58.998 58.000 0.032 0.000 1.260 229 F CB -0.079 38.938 39.000 0.030 0.000 1.009 229 F HN -0.075 nan 8.300 nan 0.000 0.476 230 I N 0.912 121.329 120.570 -0.254 0.000 2.264 230 I HA -0.271 3.452 4.170 -0.745 0.000 0.248 230 I C 1.897 177.832 176.117 -0.304 0.000 1.111 230 I CA 1.440 62.521 61.300 -0.365 0.000 1.382 230 I CB -1.411 36.535 38.000 -0.090 0.000 1.060 230 I HN 0.181 nan 8.210 nan 0.000 0.418 231 D N 0.518 120.837 120.400 -0.134 0.000 2.149 231 D HA -0.175 4.018 4.640 -0.745 0.000 0.198 231 D C 2.283 178.579 176.300 -0.006 0.000 0.990 231 D CA 1.001 54.995 54.000 -0.009 0.000 0.839 231 D CB -0.106 40.766 40.800 0.120 0.000 0.948 231 D HN 0.351 nan 8.370 nan 0.000 0.460 232 Q N 0.188 119.931 119.800 -0.096 0.000 2.083 232 Q HA 0.026 3.919 4.340 -0.745 0.000 0.198 232 Q C 2.237 178.123 176.000 -0.190 0.000 0.969 232 Q CA 1.030 56.785 55.803 -0.081 0.000 0.838 232 Q CB -0.432 28.277 28.738 -0.047 0.000 0.900 232 Q HN 0.252 nan 8.270 nan 0.000 0.436 233 A N 1.327 123.882 122.820 -0.441 0.000 1.972 233 A HA -0.203 3.670 4.320 -0.745 0.000 0.219 233 A C 2.183 179.605 177.584 -0.270 0.000 1.169 233 A CA 1.592 53.383 52.037 -0.410 0.000 0.635 233 A CB -0.418 18.181 19.000 -0.668 0.000 0.810 233 A HN 0.248 nan 8.150 nan 0.000 0.446 234 R N -1.740 118.563 120.500 -0.328 0.000 2.052 234 R HA -0.008 3.885 4.340 -0.745 0.000 0.226 234 R C 1.373 177.449 176.300 -0.374 0.000 1.145 234 R CA 1.483 57.329 56.100 -0.423 0.000 0.952 234 R CB -0.292 29.586 30.300 -0.704 0.000 0.847 234 R HN 0.426 nan 8.270 nan 0.000 0.431 235 F N -0.181 119.730 119.950 -0.066 0.000 2.780 235 F HA 0.078 4.158 4.527 -0.744 0.000 0.299 235 F C 1.601 177.384 175.800 -0.027 0.000 1.146 235 F CA 0.138 58.115 58.000 -0.038 0.000 1.428 235 F CB 0.547 39.524 39.000 -0.039 0.000 1.115 235 F HN -0.106 nan 8.300 nan 0.000 0.583 236 V N -1.720 118.242 119.914 0.081 0.000 3.054 236 V HA 0.225 3.897 4.120 -0.745 0.000 0.227 236 V C 2.429 178.528 176.094 0.008 0.000 1.252 236 V CA 1.007 63.336 62.300 0.048 0.000 1.279 236 V CB -0.869 30.977 31.823 0.039 0.000 1.118 236 V HN 0.192 nan 8.190 nan 0.000 0.504 237 G N 0.325 109.108 108.800 -0.028 0.000 2.459 237 G HA2 -0.224 3.289 3.960 -0.745 0.000 0.217 237 G HA3 -0.224 3.289 3.960 -0.745 0.000 0.217 237 G C 1.500 176.382 174.900 -0.030 0.000 1.183 237 G CA 1.486 46.568 45.100 -0.031 0.000 0.776 237 G HN 0.305 nan 8.290 nan 0.000 0.552 238 L N 0.391 121.582 121.223 -0.053 0.000 2.068 238 L HA 0.224 4.116 4.340 -0.745 0.000 0.204 238 L C 2.715 179.583 176.870 -0.003 0.000 1.076 238 L CA 1.936 56.753 54.840 -0.039 0.000 0.753 238 L CB -0.500 41.515 42.059 -0.073 0.000 0.910 238 L HN 0.235 nan 8.230 nan 0.000 0.439 239 K N -0.964 119.441 120.400 0.007 0.000 2.057 239 K HA -0.175 3.698 4.320 -0.745 0.000 0.207 239 K C 1.133 177.771 176.600 0.063 0.000 1.049 239 K CA 1.933 58.257 56.287 0.062 0.000 0.931 239 K CB 0.086 32.655 32.500 0.116 0.000 0.714 239 K HN 0.325 nan 8.250 nan 0.000 0.440 240 D N -0.729 119.698 120.400 0.045 0.000 2.463 240 D HA 0.098 4.290 4.640 -0.745 0.000 0.237 240 D C 1.852 178.163 176.300 0.018 0.000 1.013 240 D CA 0.553 54.575 54.000 0.037 0.000 0.910 240 D CB 0.304 41.124 40.800 0.034 0.000 1.080 240 D HN 0.204 nan 8.370 nan 0.000 0.498 241 I N 0.588 121.162 120.570 0.006 0.000 2.522 241 I HA -0.084 3.639 4.170 -0.745 0.000 0.240 241 I C 2.324 178.437 176.117 -0.007 0.000 1.078 241 I CA 1.303 62.596 61.300 -0.012 0.000 1.422 241 I CB -0.274 37.711 38.000 -0.024 0.000 1.188 241 I HN -0.022 nan 8.210 nan 0.000 0.442 242 T N -1.770 112.781 114.554 -0.005 0.000 3.044 242 T HA 0.174 4.076 4.350 -0.745 0.000 0.255 242 T C 1.695 176.402 174.700 0.012 0.000 1.073 242 T CA 0.609 62.708 62.100 -0.001 0.000 1.125 242 T CB 0.112 68.970 68.868 -0.015 0.000 0.908 242 T HN 0.536 nan 8.240 nan 0.000 0.480 243 G N 1.333 110.143 108.800 0.017 0.000 2.233 243 G HA2 -0.159 3.353 3.960 -0.745 0.000 0.270 243 G HA3 -0.159 3.353 3.960 -0.745 0.000 0.270 243 G C 0.598 175.513 174.900 0.025 0.000 1.011 243 G CA 0.043 45.161 45.100 0.031 0.000 0.762 243 G HN 1.107 nan 8.290 nan 0.000 0.511 244 G N 0.040 108.846 108.800 0.010 0.000 3.401 244 G HA2 0.434 3.947 3.960 -0.745 0.000 0.251 244 G HA3 0.434 3.947 3.960 -0.745 0.000 0.251 244 G C 0.959 175.863 174.900 0.008 0.000 0.960 244 G CA 0.369 45.474 45.100 0.009 0.000 1.900 244 G HN 1.373 nan 8.290 nan 0.000 0.645 245 C N -0.228 119.080 119.300 0.013 0.000 2.604 245 C HA 0.730 4.743 4.460 -0.745 0.000 0.396 245 C C 0.725 175.726 174.990 0.018 0.000 1.282 245 C CA -1.447 57.577 59.018 0.010 0.000 2.292 245 C CB 0.496 28.243 27.740 0.011 0.000 2.633 245 C HN 0.508 nan 8.230 nan 0.000 0.620 246 M N 3.419 123.031 119.600 0.020 0.000 2.233 246 M HA 0.351 4.384 4.480 -0.745 0.000 0.355 246 M C 0.631 176.956 176.300 0.042 0.000 1.191 246 M CA 0.147 55.466 55.300 0.032 0.000 1.101 246 M CB 1.205 33.823 32.600 0.031 0.000 1.592 246 M HN 1.061 nan 8.290 nan 0.000 0.461 247 S N 4.655 120.391 115.700 0.060 0.000 2.564 247 S HA 0.271 4.294 4.470 -0.745 0.000 0.278 247 S C -2.233 172.430 174.600 0.106 0.000 1.333 247 S CA -1.037 57.210 58.200 0.080 0.000 1.048 247 S CB 0.540 63.805 63.200 0.109 0.000 0.900 247 S HN 0.607 nan 8.310 nan 0.000 0.505 248 P HA -0.095 nan 4.420 nan 0.000 0.216 248 P C 1.124 178.537 177.300 0.189 0.000 1.150 248 P CA 0.830 64.009 63.100 0.132 0.000 0.837 248 P CB -0.070 31.699 31.700 0.115 0.000 0.786 249 F N 0.790 120.769 119.950 0.048 0.000 2.134 249 F HA -0.195 4.277 4.527 -0.092 0.000 0.299 249 F C 1.735 177.627 175.800 0.154 0.000 1.097 249 F CA 1.624 59.671 58.000 0.078 0.000 1.264 249 F CB -0.902 38.106 39.000 0.013 0.000 1.001 249 F HN -0.171 nan 8.300 nan 0.000 0.479 250 N N 0.493 119.248 118.700 0.092 0.000 2.166 250 N HA -0.115 4.178 4.740 -0.745 0.000 0.186 250 N C 1.939 177.429 175.510 -0.033 0.000 1.019 250 N CA 1.433 54.474 53.050 -0.015 0.000 0.856 250 N CB -0.689 37.834 38.487 0.060 0.000 0.993 250 N HN 0.404 nan 8.380 nan 0.000 0.426 251 A N -0.667 122.173 122.820 0.034 0.000 1.930 251 A HA -0.133 3.740 4.320 -0.745 0.000 0.217 251 A C 2.128 179.729 177.584 0.028 0.000 1.175 251 A CA 1.096 53.153 52.037 0.033 0.000 0.627 251 A CB -1.100 17.941 19.000 0.069 0.000 0.815 251 A HN 0.549 nan 8.150 nan 0.000 0.443 252 W N 0.612 121.828 121.300 -0.139 0.000 2.358 252 W HA -0.117 4.125 4.660 -0.696 0.000 0.303 252 W C 1.750 178.120 176.519 -0.247 0.000 1.208 252 W CA 1.780 59.024 57.345 -0.168 0.000 1.274 252 W CB -0.238 29.127 29.460 -0.159 0.000 1.138 252 W HN 0.244 nan 8.180 nan 0.000 0.515 253 L N -0.328 120.756 121.223 -0.231 0.000 2.083 253 L HA -0.234 3.659 4.340 -0.745 0.000 0.209 253 L C 2.368 179.031 176.870 -0.345 0.000 1.083 253 L CA 1.812 56.413 54.840 -0.398 0.000 0.752 253 L CB -1.216 40.622 42.059 -0.368 0.000 0.899 253 L HN -0.072 nan 8.230 nan 0.000 0.433 254 T N 0.064 114.485 114.554 -0.222 0.000 2.777 254 T HA -0.116 3.786 4.350 -0.745 0.000 0.266 254 T C 1.993 176.576 174.700 -0.195 0.000 1.040 254 T CA 0.948 62.952 62.100 -0.159 0.000 1.141 254 T CB -0.190 68.627 68.868 -0.086 0.000 0.868 254 T HN 0.163 nan 8.240 nan 0.000 0.444 255 L N 0.578 121.663 121.223 -0.230 0.000 2.012 255 L HA -0.139 3.754 4.340 -0.745 0.000 0.210 255 L C 2.917 179.580 176.870 -0.345 0.000 1.073 255 L CA 1.488 56.176 54.840 -0.252 0.000 0.748 255 L CB -0.438 41.469 42.059 -0.253 0.000 0.891 255 L HN 0.162 nan 8.230 nan 0.000 0.431 256 R N -0.055 120.128 120.500 -0.529 0.000 2.073 256 R HA -0.148 3.745 4.340 -0.745 0.000 0.234 256 R C 2.234 178.293 176.300 -0.402 0.000 1.134 256 R CA 1.551 57.310 56.100 -0.568 0.000 0.952 256 R CB -0.513 29.284 30.300 -0.838 0.000 0.850 256 R HN 0.418 nan 8.270 nan 0.000 0.433 257 G N -0.110 108.472 108.800 -0.363 0.000 2.422 257 G HA2 -0.224 3.289 3.960 -0.745 0.000 0.218 257 G HA3 -0.224 3.289 3.960 -0.745 0.000 0.218 257 G C 1.315 176.180 174.900 -0.059 0.000 1.146 257 G CA 0.656 45.627 45.100 -0.216 0.000 0.769 257 G HN 0.299 nan 8.290 nan 0.000 0.547 258 V N 0.468 120.320 119.914 -0.103 0.000 2.970 258 V HA -0.018 3.655 4.120 -0.745 0.000 0.260 258 V C 2.599 178.636 176.094 -0.095 0.000 1.100 258 V CA 1.459 63.715 62.300 -0.073 0.000 1.122 258 V CB -0.298 31.475 31.823 -0.084 0.000 0.721 258 V HN 0.201 nan 8.190 nan 0.000 0.483 259 K N 0.697 121.014 120.400 -0.137 0.000 2.160 259 K HA -0.150 3.722 4.320 -0.745 0.000 0.206 259 K C 1.769 178.305 176.600 -0.107 0.000 1.047 259 K CA 1.978 58.178 56.287 -0.146 0.000 0.930 259 K CB -0.816 31.576 32.500 -0.180 0.000 0.720 259 K HN 0.742 nan 8.250 nan 0.000 0.450 260 T N -1.399 113.114 114.554 -0.069 0.000 3.145 260 T HA 0.120 4.022 4.350 -0.745 0.000 0.255 260 T C 1.538 176.197 174.700 -0.067 0.000 1.039 260 T CA -0.286 61.782 62.100 -0.053 0.000 0.928 260 T CB 0.053 68.916 68.868 -0.007 0.000 1.029 260 T HN -0.061 nan 8.240 nan 0.000 0.554 261 L N 2.418 123.600 121.223 -0.068 0.000 2.013 261 L HA 0.125 4.018 4.340 -0.745 0.000 0.212 261 L C 2.439 179.145 176.870 -0.274 0.000 1.073 261 L CA 2.326 57.115 54.840 -0.084 0.000 0.753 261 L CB -1.129 40.913 42.059 -0.029 0.000 0.890 261 L HN 0.381 nan 8.230 nan 0.000 0.432 262 G N 0.093 108.683 108.800 -0.351 0.000 2.433 262 G HA2 -0.273 3.240 3.960 -0.745 0.000 0.216 262 G HA3 -0.273 3.240 3.960 -0.745 0.000 0.216 262 G C 1.553 176.129 174.900 -0.540 0.000 1.186 262 G CA 1.217 45.858 45.100 -0.766 0.000 0.779 262 G HN 0.674 nan 8.290 nan 0.000 0.543 263 I N -1.623 118.798 120.570 -0.247 0.000 2.394 263 I HA 0.015 3.737 4.170 -0.745 0.000 0.251 263 I C 2.715 178.731 176.117 -0.168 0.000 1.136 263 I CA 0.974 62.178 61.300 -0.159 0.000 1.425 263 I CB -0.331 37.612 38.000 -0.096 0.000 1.079 263 I HN -0.004 nan 8.210 nan 0.000 0.425 264 R N 0.443 120.843 120.500 -0.167 0.000 2.062 264 R HA -0.049 3.844 4.340 -0.745 0.000 0.231 264 R C 2.394 178.637 176.300 -0.096 0.000 1.136 264 R CA 1.584 57.586 56.100 -0.164 0.000 0.948 264 R CB -0.342 29.929 30.300 -0.048 0.000 0.845 264 R HN 0.317 nan 8.270 nan 0.000 0.430 265 M N 0.858 120.406 119.600 -0.087 0.000 2.117 265 M HA -0.137 3.895 4.480 -0.745 0.000 0.262 265 M C 1.930 178.233 176.300 0.005 0.000 1.065 265 M CA 1.518 56.799 55.300 -0.031 0.000 1.114 265 M CB -0.826 31.694 32.600 -0.133 0.000 1.361 265 M HN 0.068 nan 8.290 nan 0.000 0.408 266 E N -0.164 119.997 120.200 -0.064 0.000 2.058 266 E HA -0.223 3.680 4.350 -0.745 0.000 0.194 266 E C 2.182 178.792 176.600 0.016 0.000 0.997 266 E CA 1.296 57.716 56.400 0.033 0.000 0.801 266 E CB -0.365 29.349 29.700 0.023 0.000 0.746 266 E HN 0.326 nan 8.360 nan 0.000 0.450 267 R N 0.327 120.796 120.500 -0.053 0.000 2.073 267 R HA -0.081 3.812 4.340 -0.745 0.000 0.229 267 R C 2.288 178.565 176.300 -0.038 0.000 1.120 267 R CA 1.325 57.380 56.100 -0.075 0.000 0.967 267 R CB -0.571 29.639 30.300 -0.151 0.000 0.862 267 R HN 0.265 nan 8.270 nan 0.000 0.436 268 H N -0.663 118.412 119.070 0.008 0.000 2.319 268 H HA -0.174 3.934 4.556 -0.747 0.000 0.297 268 H C 2.102 177.463 175.328 0.054 0.000 1.097 268 H CA 1.996 58.068 56.048 0.040 0.000 1.285 268 H CB -0.527 29.272 29.762 0.061 0.000 1.368 268 H HN 0.291 nan 8.280 nan 0.000 0.495 269 C N 0.313 119.727 119.300 0.189 0.000 2.457 269 C HA -0.043 3.970 4.460 -0.745 0.000 0.278 269 C C 2.741 177.823 174.990 0.153 0.000 1.309 269 C CA 0.531 59.660 59.018 0.185 0.000 1.735 269 C CB -0.422 27.412 27.740 0.157 0.000 1.992 269 C HN 0.632 nan 8.230 nan 0.000 0.493 270 E N 1.512 121.772 120.200 0.100 0.000 2.051 270 E HA -0.217 3.686 4.350 -0.745 0.000 0.192 270 E C 1.737 178.365 176.600 0.048 0.000 0.991 270 E CA 1.424 57.866 56.400 0.070 0.000 0.799 270 E CB -0.116 29.609 29.700 0.042 0.000 0.748 270 E HN 0.531 nan 8.360 nan 0.000 0.449 271 N N 0.590 119.312 118.700 0.037 0.000 2.084 271 N HA -0.152 4.141 4.740 -0.745 0.000 0.190 271 N C 1.665 177.171 175.510 -0.008 0.000 1.030 271 N CA 1.481 54.539 53.050 0.013 0.000 0.849 271 N CB -0.604 37.893 38.487 0.017 0.000 1.012 271 N HN 0.286 nan 8.380 nan 0.000 0.423 272 A N 0.865 123.688 122.820 0.006 0.000 1.902 272 A HA -0.094 3.779 4.320 -0.745 0.000 0.217 272 A C 2.211 179.598 177.584 -0.328 0.000 1.181 272 A CA 1.016 52.971 52.037 -0.137 0.000 0.623 272 A CB -0.741 18.228 19.000 -0.051 0.000 0.818 272 A HN 0.243 nan 8.150 nan 0.000 0.443 273 L N -0.144 121.019 121.223 -0.100 0.000 2.046 273 L HA -0.139 3.754 4.340 -0.745 0.000 0.208 273 L C 2.196 179.049 176.870 -0.028 0.000 1.077 273 L CA 2.239 57.075 54.840 -0.006 0.000 0.747 273 L CB -0.543 41.625 42.059 0.181 0.000 0.896 273 L HN 0.360 nan 8.230 nan 0.000 0.432 274 K N -0.556 119.836 120.400 -0.013 0.000 2.026 274 K HA -0.127 3.746 4.320 -0.745 0.000 0.208 274 K C 2.082 178.686 176.600 0.007 0.000 1.048 274 K CA 1.903 58.192 56.287 0.004 0.000 0.929 274 K CB -0.299 32.198 32.500 -0.005 0.000 0.713 274 K HN 0.334 nan 8.250 nan 0.000 0.439 275 I N 0.947 121.495 120.570 -0.037 0.000 2.252 275 I HA -0.254 3.469 4.170 -0.745 0.000 0.245 275 I C 2.467 178.584 176.117 0.001 0.000 1.102 275 I CA 1.000 62.299 61.300 -0.002 0.000 1.385 275 I CB -0.314 37.658 38.000 -0.047 0.000 1.064 275 I HN 0.149 nan 8.210 nan 0.000 0.414 276 A N 0.829 123.561 122.820 -0.146 0.000 1.902 276 A HA -0.202 3.671 4.320 -0.745 0.000 0.217 276 A C 2.397 179.957 177.584 -0.041 0.000 1.181 276 A CA 1.515 53.462 52.037 -0.151 0.000 0.623 276 A CB -0.531 18.264 19.000 -0.342 0.000 0.818 276 A HN 0.313 nan 8.150 nan 0.000 0.443 277 R N -1.885 118.617 120.500 0.004 0.000 2.075 277 R HA -0.073 3.819 4.340 -0.745 0.000 0.232 277 R C 2.016 178.335 176.300 0.032 0.000 1.126 277 R CA 1.464 57.580 56.100 0.026 0.000 0.963 277 R CB -0.507 29.821 30.300 0.046 0.000 0.858 277 R HN 0.632 nan 8.270 nan 0.000 0.435 278 F N 1.681 121.595 119.950 -0.060 0.000 2.095 278 F HA -0.190 3.890 4.527 -0.745 0.000 0.298 278 F C 1.777 177.545 175.800 -0.053 0.000 1.104 278 F CA 1.499 59.468 58.000 -0.050 0.000 1.232 278 F CB -0.342 38.624 39.000 -0.057 0.000 0.987 278 F HN -0.112 nan 8.300 nan 0.000 0.475 279 L N 0.274 121.286 121.223 -0.351 0.000 2.046 279 L HA -0.212 3.681 4.340 -0.745 0.000 0.208 279 L C 2.538 179.213 176.870 -0.325 0.000 1.077 279 L CA 1.928 56.468 54.840 -0.500 0.000 0.747 279 L CB -0.899 40.919 42.059 -0.402 0.000 0.896 279 L HN 0.274 nan 8.230 nan 0.000 0.432 280 E N 0.209 120.294 120.200 -0.192 0.000 2.265 280 E HA -0.171 3.732 4.350 -0.745 0.000 0.196 280 E C 1.916 178.436 176.600 -0.133 0.000 0.996 280 E CA 0.977 57.300 56.400 -0.128 0.000 0.832 280 E CB -0.009 29.649 29.700 -0.070 0.000 0.756 280 E HN 0.462 nan 8.360 nan 0.000 0.491 281 G N -0.813 107.883 108.800 -0.174 0.000 3.088 281 G HA2 -0.084 3.428 3.960 -0.745 0.000 0.217 281 G HA3 -0.084 3.428 3.960 -0.745 0.000 0.217 281 G C 0.148 174.925 174.900 -0.204 0.000 1.159 281 G CA -0.325 44.681 45.100 -0.157 0.000 0.760 281 G HN 0.199 nan 8.290 nan 0.000 0.550 282 H N 1.643 120.500 119.070 -0.356 0.000 2.604 282 H HA 0.238 4.347 4.556 -0.745 0.000 0.306 282 H C -1.490 173.714 175.328 -0.206 0.000 1.075 282 H CA -1.833 54.004 56.048 -0.352 0.000 1.357 282 H CB 2.444 31.869 29.762 -0.561 0.000 1.426 282 H HN -0.004 nan 8.280 nan 0.000 0.470 283 P HA -0.038 nan 4.420 nan 0.000 0.230 283 P C 0.749 178.104 177.300 0.091 0.000 1.158 283 P CA 0.498 63.584 63.100 -0.023 0.000 0.769 283 P CB 0.529 32.173 31.700 -0.094 0.000 0.807 284 S N -0.596 115.290 115.700 0.310 0.000 2.575 284 S HA 0.142 4.165 4.470 -0.745 0.000 0.215 284 S C 0.855 175.479 174.600 0.040 0.000 0.966 284 S CA 0.042 58.331 58.200 0.149 0.000 0.911 284 S CB -0.023 63.260 63.200 0.138 0.000 0.780 284 S HN 0.030 nan 8.310 nan 0.000 0.514 285 I N 2.793 123.379 120.570 0.025 0.000 2.354 285 I HA 0.188 3.910 4.170 -0.745 0.000 0.286 285 I C 1.585 177.701 176.117 -0.002 0.000 1.007 285 I CA -0.132 61.160 61.300 -0.013 0.000 1.167 285 I CB 0.843 38.770 38.000 -0.121 0.000 1.320 285 I HN 0.123 nan 8.210 nan 0.000 0.458 286 T N 3.917 118.483 114.554 0.021 0.000 2.896 286 T HA 0.132 4.035 4.350 -0.745 0.000 0.263 286 T C 0.966 175.644 174.700 -0.037 0.000 1.050 286 T CA 0.607 62.708 62.100 0.001 0.000 1.140 286 T CB 0.311 69.191 68.868 0.020 0.000 0.877 286 T HN 0.387 nan 8.240 nan 0.000 0.457 287 R N 0.136 120.604 120.500 -0.052 0.000 2.698 287 R HA 0.707 4.600 4.340 -0.745 0.000 0.275 287 R C -1.865 174.289 176.300 -0.243 0.000 1.001 287 R CA -0.741 55.232 56.100 -0.213 0.000 0.896 287 R CB 2.457 32.570 30.300 -0.311 0.000 1.218 287 R HN 0.144 nan 8.270 nan 0.000 0.462 288 V N 3.206 122.903 119.914 -0.362 0.000 2.525 288 V HA 0.410 4.083 4.120 -0.745 0.000 0.299 288 V C -1.285 174.642 176.094 -0.279 0.000 1.034 288 V CA -0.890 61.297 62.300 -0.188 0.000 0.863 288 V CB 1.644 33.438 31.823 -0.048 0.000 0.999 288 V HN 0.561 nan 8.190 nan 0.000 0.423 289 Y N 5.050 125.480 120.300 0.215 0.000 2.434 289 Y HA 0.674 4.776 4.550 -0.746 0.000 0.341 289 Y C -0.517 175.612 175.900 0.382 0.000 0.965 289 Y CA -0.642 57.594 58.100 0.227 0.000 1.205 289 Y CB 0.943 39.503 38.460 0.167 0.000 1.121 289 Y HN 0.655 nan 8.280 nan 0.000 0.507 290 Y N 5.344 125.860 120.300 0.361 0.000 2.348 290 Y HA 0.362 4.464 4.550 -0.746 0.000 0.321 290 Y C -2.518 173.587 175.900 0.342 0.000 1.163 290 Y CA -3.056 55.230 58.100 0.310 0.000 1.070 290 Y CB 2.339 40.923 38.460 0.206 0.000 1.250 290 Y HN 0.236 nan 8.280 nan 0.000 0.425 291 P HA -0.042 nan 4.420 nan 0.000 0.221 291 P C 1.221 178.363 177.300 -0.262 0.000 1.145 291 P CA 2.044 64.885 63.100 -0.432 0.000 0.795 291 P CB 0.313 31.729 31.700 -0.472 0.000 0.775 292 G N -1.391 107.122 108.800 -0.477 0.000 2.813 292 G HA2 0.031 3.544 3.960 -0.745 0.000 0.209 292 G HA3 0.031 3.544 3.960 -0.745 0.000 0.209 292 G C 0.367 175.446 174.900 0.298 0.000 1.150 292 G CA -0.073 45.045 45.100 0.030 0.000 0.785 292 G HN 0.212 nan 8.290 nan 0.000 0.535 293 L N 1.639 123.033 121.223 0.286 0.000 2.326 293 L HA 0.177 4.069 4.340 -0.745 0.000 0.278 293 L C 1.918 178.733 176.870 -0.092 0.000 1.092 293 L CA -0.381 54.547 54.840 0.145 0.000 0.810 293 L CB 1.713 43.878 42.059 0.177 0.000 1.153 293 L HN 0.191 nan 8.230 nan 0.000 0.439 294 S N -0.631 114.838 115.700 -0.386 0.000 2.474 294 S HA -0.140 3.883 4.470 -0.745 0.000 0.235 294 S C 1.590 175.980 174.600 -0.350 0.000 0.997 294 S CA 0.829 58.533 58.200 -0.827 0.000 0.949 294 S CB -0.281 62.563 63.200 -0.594 0.000 0.766 294 S HN 0.794 nan 8.310 nan 0.000 0.517 295 S N 0.155 115.779 115.700 -0.128 0.000 2.562 295 S HA 0.036 4.059 4.470 -0.745 0.000 0.221 295 S C 0.692 175.321 174.600 0.048 0.000 0.975 295 S CA -0.366 57.811 58.200 -0.038 0.000 0.918 295 S CB -0.830 62.347 63.200 -0.039 0.000 0.772 295 S HN 0.682 nan 8.310 nan 0.000 0.531 296 H N 3.672 122.763 119.070 0.035 0.000 3.004 296 H HA 0.145 4.253 4.556 -0.746 0.000 0.316 296 H C -1.895 173.508 175.328 0.125 0.000 1.014 296 H CA -1.165 54.955 56.048 0.119 0.000 1.454 296 H CB 1.130 31.003 29.762 0.184 0.000 1.472 296 H HN 0.050 nan 8.280 nan 0.000 0.571 297 P HA -0.106 nan 4.420 nan 0.000 0.219 297 P C 0.140 177.578 177.300 0.230 0.000 1.146 297 P CA 1.436 64.600 63.100 0.106 0.000 0.808 297 P CB 0.286 31.987 31.700 0.001 0.000 0.779 298 Q N -2.908 117.177 119.800 0.475 0.000 2.155 298 Q HA 0.125 4.018 4.340 -0.745 0.000 0.273 298 Q C 0.671 176.783 176.000 0.187 0.000 0.857 298 Q CA -0.439 55.534 55.803 0.284 0.000 1.116 298 Q CB -0.141 28.733 28.738 0.228 0.000 1.209 298 Q HN 0.146 nan 8.270 nan 0.000 0.460 299 Y N 1.884 122.259 120.300 0.125 0.000 2.114 299 Y HA -0.339 3.764 4.550 -0.746 0.000 0.282 299 Y C 1.442 177.320 175.900 -0.036 0.000 1.165 299 Y CA 2.424 60.523 58.100 -0.002 0.000 1.148 299 Y CB 0.387 38.877 38.460 0.049 0.000 0.972 299 Y HN 0.189 nan 8.280 nan 0.000 0.504 300 E N -0.088 120.109 120.200 -0.005 0.000 2.077 300 E HA -0.194 3.708 4.350 -0.745 0.000 0.193 300 E C 2.023 178.538 176.600 -0.142 0.000 0.989 300 E CA 1.297 57.638 56.400 -0.098 0.000 0.800 300 E CB -0.634 29.076 29.700 0.018 0.000 0.746 300 E HN 0.476 nan 8.360 nan 0.000 0.452 301 L N 0.762 121.931 121.223 -0.089 0.000 2.042 301 L HA -0.049 3.844 4.340 -0.745 0.000 0.210 301 L C 2.113 178.889 176.870 -0.156 0.000 1.076 301 L CA 2.349 57.132 54.840 -0.094 0.000 0.749 301 L CB -1.038 40.991 42.059 -0.050 0.000 0.893 301 L HN 0.168 nan 8.230 nan 0.000 0.432 302 G N -1.285 107.380 108.800 -0.224 0.000 2.440 302 G HA2 -0.262 3.251 3.960 -0.745 0.000 0.218 302 G HA3 -0.262 3.251 3.960 -0.745 0.000 0.218 302 G C 1.387 176.108 174.900 -0.299 0.000 1.154 302 G CA 0.642 45.572 45.100 -0.284 0.000 0.767 302 G HN 0.489 nan 8.290 nan 0.000 0.552 303 Q N -0.179 119.392 119.800 -0.382 0.000 2.224 303 Q HA -0.041 3.851 4.340 -0.745 0.000 0.203 303 Q C 2.443 178.322 176.000 -0.201 0.000 0.970 303 Q CA 1.098 56.705 55.803 -0.326 0.000 0.865 303 Q CB -0.140 28.368 28.738 -0.384 0.000 0.922 303 Q HN 0.638 nan 8.270 nan 0.000 0.445 304 R N 0.350 120.748 120.500 -0.170 0.000 2.140 304 R HA -0.032 3.861 4.340 -0.745 0.000 0.213 304 R C 1.974 178.205 176.300 -0.115 0.000 1.059 304 R CA 0.988 57.015 56.100 -0.121 0.000 1.000 304 R CB 0.186 30.429 30.300 -0.096 0.000 0.910 304 R HN 0.164 nan 8.270 nan 0.000 0.455 305 Q N -0.614 119.111 119.800 -0.126 0.000 2.392 305 Q HA 0.211 4.104 4.340 -0.745 0.000 0.219 305 Q C -0.289 175.639 176.000 -0.119 0.000 0.895 305 Q CA 0.156 55.892 55.803 -0.111 0.000 0.929 305 Q CB 0.564 29.241 28.738 -0.102 0.000 1.077 305 Q HN 0.213 nan 8.270 nan 0.000 0.532 306 M N -0.022 119.494 119.600 -0.141 0.000 2.465 306 M HA 0.250 4.283 4.480 -0.745 0.000 0.316 306 M C 0.556 176.764 176.300 -0.153 0.000 1.121 306 M CA -0.466 54.751 55.300 -0.140 0.000 0.934 306 M CB 2.148 34.666 32.600 -0.137 0.000 1.692 306 M HN 0.022 nan 8.290 nan 0.000 0.444 307 S N 2.187 117.789 115.700 -0.164 0.000 2.478 307 S HA 0.296 4.318 4.470 -0.745 0.000 0.222 307 S C 0.401 174.924 174.600 -0.129 0.000 1.008 307 S CA 0.136 58.229 58.200 -0.178 0.000 0.928 307 S CB 0.115 63.150 63.200 -0.275 0.000 0.781 307 S HN 0.657 nan 8.310 nan 0.000 0.518 308 L N 0.662 121.826 121.223 -0.098 0.000 2.415 308 L HA 0.452 4.344 4.340 -0.745 0.000 0.256 308 L C -2.254 174.577 176.870 -0.066 0.000 1.010 308 L CA -2.265 52.550 54.840 -0.041 0.000 0.826 308 L CB 2.542 44.619 42.059 0.031 0.000 1.405 308 L HN -0.208 nan 8.230 nan 0.000 0.410 309 P HA 0.115 nan 4.420 nan 0.000 0.249 309 P C 0.461 177.664 177.300 -0.161 0.000 1.229 309 P CA 0.566 63.545 63.100 -0.201 0.000 0.788 309 P CB 0.589 32.105 31.700 -0.305 0.000 1.072 310 G N -0.528 108.282 108.800 0.017 0.000 2.661 310 G HA2 0.032 3.545 3.960 -0.745 0.000 0.685 310 G HA3 0.032 3.545 3.960 -0.745 0.000 0.685 310 G C 0.470 175.501 174.900 0.218 0.000 1.298 310 G CA -0.535 44.599 45.100 0.057 0.000 0.855 310 G HN 0.231 nan 8.290 nan 0.000 0.560 311 G N -0.980 107.899 108.800 0.132 0.000 3.277 311 G HA2 0.491 4.003 3.960 -0.745 0.000 0.243 311 G HA3 0.491 4.003 3.960 -0.745 0.000 0.243 311 G C 0.474 175.503 174.900 0.215 0.000 1.107 311 G CA 0.215 45.435 45.100 0.200 0.000 0.771 311 G HN 0.666 nan 8.290 nan 0.000 0.544 312 I N 1.531 122.247 120.570 0.243 0.000 2.412 312 I HA 0.531 4.253 4.170 -0.745 0.000 0.296 312 I C -0.464 175.854 176.117 0.335 0.000 0.987 312 I CA -1.278 60.131 61.300 0.181 0.000 1.180 312 I CB 1.502 39.513 38.000 0.019 0.000 1.340 312 I HN -0.122 nan 8.210 nan 0.000 0.455 313 I N 4.491 125.221 120.570 0.267 0.000 2.582 313 I HA 0.336 4.059 4.170 -0.745 0.000 0.292 313 I C -0.096 176.225 176.117 0.341 0.000 1.066 313 I CA -0.435 61.066 61.300 0.335 0.000 1.053 313 I CB 2.351 40.472 38.000 0.201 0.000 1.241 313 I HN 0.593 nan 8.210 nan 0.000 0.421 314 S N 5.203 121.141 115.700 0.397 0.000 2.537 314 S HA 0.895 4.917 4.470 -0.745 0.000 0.301 314 S C -0.742 174.160 174.600 0.502 0.000 1.092 314 S CA -0.633 57.771 58.200 0.340 0.000 1.048 314 S CB 1.865 65.215 63.200 0.250 0.000 1.053 314 S HN 0.545 nan 8.310 nan 0.000 0.501 315 F N -1.494 118.602 119.950 0.243 0.000 2.668 315 F HA 0.741 4.821 4.527 -0.746 0.000 0.309 315 F C -0.957 174.926 175.800 0.138 0.000 1.117 315 F CA -1.051 57.040 58.000 0.153 0.000 0.951 315 F CB 1.338 40.362 39.000 0.040 0.000 1.323 315 F HN 0.675 nan 8.300 nan 0.000 0.451 316 E N 2.625 122.981 120.200 0.260 0.000 2.158 316 E HA 0.516 4.418 4.350 -0.745 0.000 0.271 316 E C -1.509 175.196 176.600 0.175 0.000 0.911 316 E CA -0.921 55.565 56.400 0.144 0.000 0.767 316 E CB 2.043 31.832 29.700 0.148 0.000 1.120 316 E HN 0.799 nan 8.360 nan 0.000 0.405 317 I N 3.247 123.880 120.570 0.106 0.000 2.428 317 I HA 0.430 4.153 4.170 -0.745 0.000 0.296 317 I C -0.097 176.044 176.117 0.041 0.000 0.985 317 I CA -0.506 60.850 61.300 0.093 0.000 1.260 317 I CB 1.103 39.142 38.000 0.064 0.000 1.389 317 I HN 0.714 nan 8.210 nan 0.000 0.484 318 A N 4.754 127.594 122.820 0.033 0.000 2.540 318 A HA 0.437 4.310 4.320 -0.745 0.000 0.239 318 A C 1.071 178.663 177.584 0.014 0.000 1.061 318 A CA 0.629 52.680 52.037 0.023 0.000 0.758 318 A CB -0.260 18.753 19.000 0.023 0.000 0.991 318 A HN 1.558 nan 8.150 nan 0.000 0.502 319 G N 0.949 109.758 108.800 0.015 0.000 2.159 319 G HA2 0.215 3.728 3.960 -0.745 0.000 0.227 319 G HA3 0.215 3.728 3.960 -0.745 0.000 0.227 319 G C 1.696 176.606 174.900 0.016 0.000 0.986 319 G CA 0.624 45.731 45.100 0.012 0.000 0.651 319 G HN 2.957 nan 8.290 nan 0.000 0.523 320 G N -0.339 108.474 108.800 0.023 0.000 2.582 320 G HA2 -0.118 3.395 3.960 -0.745 0.000 0.288 320 G HA3 -0.118 3.395 3.960 -0.745 0.000 0.288 320 G C 1.121 176.058 174.900 0.062 0.000 1.247 320 G CA 1.086 46.211 45.100 0.041 0.000 0.972 320 G HN 1.562 nan 8.290 nan 0.000 0.557 321 L N 0.644 121.922 121.223 0.092 0.000 1.990 321 L HA -0.018 3.875 4.340 -0.745 0.000 0.213 321 L C 2.846 179.800 176.870 0.140 0.000 1.072 321 L CA 3.274 58.209 54.840 0.159 0.000 0.755 321 L CB -0.712 41.404 42.059 0.094 0.000 0.889 321 L HN 0.633 nan 8.230 nan 0.000 0.432 322 E N -0.237 120.003 120.200 0.066 0.000 2.106 322 E HA -0.130 3.773 4.350 -0.745 0.000 0.192 322 E C 2.216 178.820 176.600 0.007 0.000 0.984 322 E CA 1.245 57.670 56.400 0.041 0.000 0.806 322 E CB -0.569 29.147 29.700 0.027 0.000 0.750 322 E HN 0.629 nan 8.360 nan 0.000 0.458 323 A N 0.974 123.786 122.820 -0.013 0.000 1.898 323 A HA -0.047 3.825 4.320 -0.745 0.000 0.216 323 A C 2.486 179.997 177.584 -0.122 0.000 1.181 323 A CA 1.823 53.834 52.037 -0.044 0.000 0.620 323 A CB -1.033 17.949 19.000 -0.029 0.000 0.819 323 A HN 0.332 nan 8.150 nan 0.000 0.442 324 G N -0.640 108.013 108.800 -0.245 0.000 2.418 324 G HA2 -0.260 3.253 3.960 -0.745 0.000 0.217 324 G HA3 -0.260 3.253 3.960 -0.745 0.000 0.217 324 G C 1.757 176.336 174.900 -0.535 0.000 1.158 324 G CA 1.023 45.708 45.100 -0.692 0.000 0.771 324 G HN 0.538 nan 8.290 nan 0.000 0.545 325 R N 0.325 120.722 120.500 -0.172 0.000 2.073 325 R HA -0.015 3.877 4.340 -0.745 0.000 0.234 325 R C 2.779 179.077 176.300 -0.004 0.000 1.134 325 R CA 1.145 57.269 56.100 0.040 0.000 0.952 325 R CB -0.267 30.097 30.300 0.107 0.000 0.850 325 R HN 0.270 nan 8.270 nan 0.000 0.433 326 R N -0.033 120.455 120.500 -0.021 0.000 2.091 326 R HA -0.155 3.737 4.340 -0.745 0.000 0.238 326 R C 2.401 178.691 176.300 -0.017 0.000 1.136 326 R CA 1.655 57.748 56.100 -0.012 0.000 0.959 326 R CB -0.387 29.904 30.300 -0.015 0.000 0.856 326 R HN 0.323 nan 8.270 nan 0.000 0.437 327 M N 0.806 120.382 119.600 -0.041 0.000 2.067 327 M HA -0.149 3.884 4.480 -0.745 0.000 0.260 327 M C 2.179 178.484 176.300 0.008 0.000 1.069 327 M CA 1.656 56.945 55.300 -0.017 0.000 1.117 327 M CB -0.324 32.263 32.600 -0.023 0.000 1.334 327 M HN 0.173 nan 8.290 nan 0.000 0.407 328 I N 0.988 121.551 120.570 -0.012 0.000 2.493 328 I HA -0.288 3.435 4.170 -0.745 0.000 0.254 328 I C 1.064 177.204 176.117 0.039 0.000 1.160 328 I CA 1.098 62.413 61.300 0.025 0.000 1.445 328 I CB -0.245 37.776 38.000 0.035 0.000 1.086 328 I HN 0.337 nan 8.210 nan 0.000 0.433 329 N N -0.033 118.687 118.700 0.033 0.000 2.521 329 N HA -0.008 4.285 4.740 -0.745 0.000 0.188 329 N C 1.271 176.806 175.510 0.042 0.000 1.146 329 N CA 0.546 53.618 53.050 0.037 0.000 0.893 329 N CB 0.282 38.789 38.487 0.032 0.000 0.975 329 N HN 0.199 nan 8.380 nan 0.000 0.451 330 S N -0.573 115.155 115.700 0.047 0.000 2.540 330 S HA 0.107 4.130 4.470 -0.745 0.000 0.222 330 S C 0.684 175.349 174.600 0.108 0.000 1.008 330 S CA -0.477 57.764 58.200 0.069 0.000 0.939 330 S CB 0.630 63.853 63.200 0.040 0.000 0.865 330 S HN 0.182 nan 8.310 nan 0.000 0.499 331 V N 1.069 121.033 119.914 0.084 0.000 2.811 331 V HA 0.390 4.063 4.120 -0.745 0.000 0.302 331 V C 0.474 176.604 176.094 0.060 0.000 1.063 331 V CA -0.040 62.310 62.300 0.082 0.000 1.088 331 V CB 0.836 32.702 31.823 0.070 0.000 0.982 331 V HN 0.259 nan 8.190 nan 0.000 0.485 332 E N 2.011 122.235 120.200 0.039 0.000 2.434 332 E HA 0.152 4.055 4.350 -0.745 0.000 0.207 332 E C 1.070 177.671 176.600 0.001 0.000 0.929 332 E CA 0.151 56.558 56.400 0.011 0.000 1.001 332 E CB 0.787 30.473 29.700 -0.023 0.000 1.016 332 E HN 0.678 nan 8.360 nan 0.000 0.502 333 L N 0.286 121.510 121.223 0.002 0.000 2.519 333 L HA 0.265 4.158 4.340 -0.745 0.000 0.194 333 L C 0.314 177.190 176.870 0.009 0.000 1.072 333 L CA 0.544 55.382 54.840 -0.003 0.000 0.845 333 L CB 0.322 42.370 42.059 -0.017 0.000 1.138 333 L HN -0.022 nan 8.230 nan 0.000 0.487 334 C N 1.849 121.161 119.300 0.020 0.000 2.611 334 C HA 0.204 4.217 4.460 -0.745 0.000 0.416 334 C C 0.542 175.551 174.990 0.032 0.000 1.366 334 C CA -0.602 58.435 59.018 0.032 0.000 1.761 334 C CB -1.434 26.337 27.740 0.052 0.000 2.619 334 C HN 0.271 nan 8.230 nan 0.000 0.606 335 L N 3.621 124.862 121.223 0.030 0.000 2.295 335 L HA 0.368 4.261 4.340 -0.745 0.000 0.285 335 L C -0.352 176.538 176.870 0.033 0.000 1.035 335 L CA -0.674 54.182 54.840 0.027 0.000 0.806 335 L CB 0.807 42.878 42.059 0.020 0.000 1.214 335 L HN 0.433 nan 8.230 nan 0.000 0.426 336 L N 4.028 125.272 121.223 0.035 0.000 2.407 336 L HA 0.541 4.434 4.340 -0.745 0.000 0.282 336 L C 0.267 177.157 176.870 0.034 0.000 1.110 336 L CA 0.699 55.562 54.840 0.039 0.000 0.863 336 L CB 0.280 42.364 42.059 0.042 0.000 1.207 336 L HN 0.746 nan 8.230 nan 0.000 0.454 337 A N 2.648 125.489 122.820 0.034 0.000 2.597 337 A HA 0.725 4.598 4.320 -0.745 0.000 0.292 337 A C -0.624 176.981 177.584 0.034 0.000 1.057 337 A CA -0.373 51.682 52.037 0.030 0.000 0.674 337 A CB 0.979 19.993 19.000 0.023 0.000 1.278 337 A HN 0.467 nan 8.150 nan 0.000 0.416 338 V N -0.574 119.363 119.914 0.039 0.000 3.403 338 V HA 0.906 4.579 4.120 -0.745 0.000 0.305 338 V C 0.561 176.680 176.094 0.041 0.000 1.060 338 V CA 0.510 62.842 62.300 0.052 0.000 1.053 338 V CB 0.824 32.688 31.823 0.067 0.000 1.198 338 V HN 2.842 nan 8.190 nan 0.000 0.447 339 S N -0.064 115.670 115.700 0.056 0.000 4.064 339 S HA 0.016 4.039 4.470 -0.745 0.000 0.651 339 S C -0.990 173.578 174.600 -0.053 0.000 1.268 339 S CA 0.510 58.721 58.200 0.018 0.000 1.421 339 S CB -1.132 62.069 63.200 0.001 0.000 0.335 339 S HN 2.572 nan 8.310 nan 0.000 1.550 340 L N -1.414 119.722 121.223 -0.146 0.000 2.838 340 L HA 0.846 4.738 4.340 -0.745 0.000 0.266 340 L C 0.861 177.442 176.870 -0.482 0.000 1.040 340 L CA 0.009 54.678 54.840 -0.285 0.000 0.906 340 L CB 0.973 42.819 42.059 -0.355 0.000 1.501 340 L HN 2.213 nan 8.230 nan 0.000 0.407 341 G N -0.475 107.880 108.800 -0.743 0.000 2.143 341 G HA2 -0.186 3.327 3.960 -0.745 0.000 0.249 341 G HA3 -0.186 3.327 3.960 -0.745 0.000 0.249 341 G C -0.271 174.337 174.900 -0.486 0.000 0.981 341 G CA 0.374 44.756 45.100 -1.197 0.000 0.665 341 G HN 0.838 nan 8.290 nan 0.000 0.528 342 D N -0.514 119.732 120.400 -0.257 0.000 2.387 342 D HA 0.510 4.702 4.640 -0.745 0.000 0.251 342 D C 2.022 178.324 176.300 0.004 0.000 1.141 342 D CA 0.484 54.419 54.000 -0.108 0.000 0.987 342 D CB 0.714 41.470 40.800 -0.074 0.000 1.116 342 D HN 0.208 nan 8.370 nan 0.000 0.491 343 T N -2.422 112.103 114.554 -0.048 0.000 2.995 343 T HA -0.056 3.847 4.350 -0.745 0.000 0.269 343 T C 0.484 175.186 174.700 0.003 0.000 1.091 343 T CA 0.522 62.600 62.100 -0.037 0.000 1.128 343 T CB -0.092 68.686 68.868 -0.151 0.000 0.891 343 T HN 0.203 nan 8.240 nan 0.000 0.492 344 E N 1.789 121.989 120.200 0.000 0.000 2.266 344 E HA 0.433 4.336 4.350 -0.745 0.000 0.277 344 E C -0.415 176.198 176.600 0.022 0.000 1.018 344 E CA -0.287 56.117 56.400 0.007 0.000 0.840 344 E CB 0.949 30.649 29.700 0.001 0.000 1.082 344 E HN 0.061 nan 8.360 nan 0.000 0.395 345 T N 3.207 117.777 114.554 0.027 0.000 2.834 345 T HA 0.225 4.128 4.350 -0.745 0.000 0.298 345 T C -0.111 174.605 174.700 0.026 0.000 0.966 345 T CA -0.057 62.064 62.100 0.035 0.000 1.141 345 T CB -0.059 68.831 68.868 0.036 0.000 0.905 345 T HN 0.181 nan 8.240 nan 0.000 0.535 346 L N 4.211 125.447 121.223 0.021 0.000 2.342 346 L HA 0.719 4.612 4.340 -0.745 0.000 0.271 346 L C -0.277 176.616 176.870 0.039 0.000 1.008 346 L CA -1.008 53.844 54.840 0.020 0.000 0.818 346 L CB 1.885 43.942 42.059 -0.003 0.000 1.296 346 L HN 0.543 nan 8.230 nan 0.000 0.427 347 I N 2.126 122.724 120.570 0.047 0.000 2.686 347 I HA 0.389 4.111 4.170 -0.745 0.000 0.295 347 I C -1.438 174.712 176.117 0.054 0.000 1.114 347 I CA -0.178 61.159 61.300 0.062 0.000 1.038 347 I CB 2.323 40.373 38.000 0.084 0.000 1.238 347 I HN 0.811 nan 8.210 nan 0.000 0.420 348 Q N 5.835 125.666 119.800 0.051 0.000 2.418 348 Q HA 0.404 4.297 4.340 -0.745 0.000 0.282 348 Q C -1.653 174.398 176.000 0.084 0.000 1.044 348 Q CA -0.913 54.928 55.803 0.064 0.000 0.813 348 Q CB 2.035 30.807 28.738 0.056 0.000 1.428 348 Q HN 0.720 nan 8.270 nan 0.000 0.402 349 H N 2.494 121.549 119.070 -0.025 0.000 2.736 349 H HA 0.247 4.355 4.556 -0.746 0.000 0.271 349 H C -2.167 173.149 175.328 -0.020 0.000 1.184 349 H CA -2.339 53.681 56.048 -0.048 0.000 1.378 349 H CB 1.509 31.247 29.762 -0.039 0.000 1.428 349 H HN 0.505 nan 8.280 nan 0.000 0.500 350 P HA -0.180 nan 4.420 nan 0.000 0.216 350 P C 1.362 178.531 177.300 -0.220 0.000 1.153 350 P CA 1.891 64.923 63.100 -0.114 0.000 0.858 350 P CB 0.196 31.790 31.700 -0.176 0.000 0.789 351 A N -0.320 122.223 122.820 -0.463 0.000 2.019 351 A HA -0.139 3.734 4.320 -0.745 0.000 0.219 351 A C 2.174 179.550 177.584 -0.346 0.000 1.164 351 A CA 2.123 53.938 52.037 -0.371 0.000 0.644 351 A CB -1.230 17.581 19.000 -0.316 0.000 0.805 351 A HN 0.363 nan 8.150 nan 0.000 0.449 352 S N -2.664 112.714 115.700 -0.536 0.000 2.539 352 S HA 0.396 4.419 4.470 -0.745 0.000 0.221 352 S C 1.182 175.734 174.600 -0.081 0.000 0.987 352 S CA 0.321 58.410 58.200 -0.186 0.000 0.929 352 S CB -0.042 63.171 63.200 0.022 0.000 0.832 352 S HN 0.435 nan 8.310 nan 0.000 0.492 353 M N 1.196 120.739 119.600 -0.096 0.000 2.848 353 M HA 0.188 4.221 4.480 -0.745 0.000 0.166 353 M C 2.435 178.724 176.300 -0.017 0.000 1.702 353 M CA 0.870 56.155 55.300 -0.025 0.000 1.731 353 M CB -0.539 32.066 32.600 0.008 0.000 0.906 353 M HN 0.269 nan 8.290 nan 0.000 0.732 354 T N -1.320 113.242 114.554 0.013 0.000 2.699 354 T HA -0.209 3.694 4.350 -0.745 0.000 0.268 354 T C 1.153 175.788 174.700 -0.109 0.000 1.036 354 T CA 1.979 64.070 62.100 -0.015 0.000 1.147 354 T CB -0.669 68.236 68.868 0.060 0.000 0.862 354 T HN 0.427 nan 8.240 nan 0.000 0.446 355 H N 0.024 119.037 119.070 -0.094 0.000 2.520 355 H HA 0.550 4.658 4.556 -0.746 0.000 0.284 355 H C 2.200 177.472 175.328 -0.094 0.000 1.037 355 H CA 0.001 55.992 56.048 -0.095 0.000 1.168 355 H CB 0.124 29.822 29.762 -0.107 0.000 1.497 355 H HN 0.280 nan 8.280 nan 0.000 0.547 356 S N 1.332 117.025 115.700 -0.012 0.000 2.365 356 S HA -0.115 3.908 4.470 -0.745 0.000 0.225 356 S C -0.444 174.139 174.600 -0.029 0.000 1.039 356 S CA 1.454 59.636 58.200 -0.030 0.000 1.033 356 S CB -0.650 62.530 63.200 -0.034 0.000 0.887 356 S HN 0.458 nan 8.310 nan 0.000 0.447 357 P HA 0.097 nan 4.420 nan 0.000 0.239 357 P C -0.339 176.936 177.300 -0.042 0.000 1.184 357 P CA 0.449 63.522 63.100 -0.047 0.000 0.760 357 P CB 0.010 31.671 31.700 -0.066 0.000 0.884 358 V N 0.270 120.166 119.914 -0.030 0.000 2.539 358 V HA 0.509 4.182 4.120 -0.745 0.000 0.292 358 V C 0.651 176.741 176.094 -0.007 0.000 1.045 358 V CA -1.490 60.802 62.300 -0.014 0.000 0.945 358 V CB 1.092 32.930 31.823 0.025 0.000 0.993 358 V HN 0.013 nan 8.190 nan 0.000 0.464 359 A N 5.945 128.759 122.820 -0.011 0.000 2.511 359 A HA 0.347 4.220 4.320 -0.745 0.000 0.242 359 A C -1.313 176.263 177.584 -0.012 0.000 1.069 359 A CA -0.716 51.314 52.037 -0.012 0.000 0.763 359 A CB -0.161 18.831 19.000 -0.013 0.000 1.001 359 A HN 0.742 nan 8.150 nan 0.000 0.498 360 P HA -0.228 nan 4.420 nan 0.000 0.216 360 P C 1.391 178.678 177.300 -0.021 0.000 1.150 360 P CA 1.742 64.832 63.100 -0.018 0.000 0.843 360 P CB 0.150 31.842 31.700 -0.013 0.000 0.787 361 E N -0.092 120.098 120.200 -0.018 0.000 2.152 361 E HA -0.178 3.725 4.350 -0.745 0.000 0.192 361 E C 1.488 178.072 176.600 -0.027 0.000 0.983 361 E CA 1.158 57.546 56.400 -0.020 0.000 0.818 361 E CB -0.857 28.834 29.700 -0.015 0.000 0.758 361 E HN 0.230 nan 8.360 nan 0.000 0.467 362 E N 1.421 121.606 120.200 -0.025 0.000 2.106 362 E HA -0.077 3.826 4.350 -0.745 0.000 0.192 362 E C 2.235 178.810 176.600 -0.041 0.000 0.984 362 E CA 0.668 57.050 56.400 -0.030 0.000 0.806 362 E CB -0.243 29.444 29.700 -0.020 0.000 0.750 362 E HN 0.373 nan 8.360 nan 0.000 0.458 363 R N 0.433 120.911 120.500 -0.036 0.000 2.073 363 R HA -0.033 3.860 4.340 -0.745 0.000 0.234 363 R C 2.673 178.918 176.300 -0.091 0.000 1.134 363 R CA 0.829 56.889 56.100 -0.068 0.000 0.952 363 R CB -0.494 29.764 30.300 -0.070 0.000 0.850 363 R HN 0.163 nan 8.270 nan 0.000 0.433 364 L N 1.120 122.304 121.223 -0.065 0.000 2.042 364 L HA -0.208 3.685 4.340 -0.745 0.000 0.210 364 L C 2.305 179.137 176.870 -0.064 0.000 1.076 364 L CA 1.525 56.330 54.840 -0.059 0.000 0.749 364 L CB -0.363 41.673 42.059 -0.038 0.000 0.893 364 L HN 0.191 nan 8.230 nan 0.000 0.432 365 K N -0.105 120.259 120.400 -0.061 0.000 2.280 365 K HA -0.107 3.766 4.320 -0.745 0.000 0.202 365 K C 1.766 178.315 176.600 -0.086 0.000 1.047 365 K CA 1.206 57.456 56.287 -0.061 0.000 0.942 365 K CB -0.133 32.334 32.500 -0.055 0.000 0.739 365 K HN 0.282 nan 8.250 nan 0.000 0.457 366 A N 0.319 123.072 122.820 -0.111 0.000 2.275 366 A HA 0.259 4.132 4.320 -0.745 0.000 0.212 366 A C 1.292 178.792 177.584 -0.139 0.000 1.201 366 A CA 0.621 52.572 52.037 -0.143 0.000 0.843 366 A CB -0.079 18.818 19.000 -0.172 0.000 0.873 366 A HN 0.371 nan 8.150 nan 0.000 0.492 367 G N -0.666 108.062 108.800 -0.120 0.000 2.141 367 G HA2 -0.209 3.304 3.960 -0.745 0.000 0.242 367 G HA3 -0.209 3.304 3.960 -0.745 0.000 0.242 367 G C 0.055 174.865 174.900 -0.149 0.000 0.982 367 G CA 0.238 45.262 45.100 -0.126 0.000 0.662 367 G HN 0.492 nan 8.290 nan 0.000 0.527 368 I N 2.981 123.455 120.570 -0.160 0.000 2.287 368 I HA 0.292 4.015 4.170 -0.745 0.000 0.290 368 I C 1.217 177.263 176.117 -0.118 0.000 1.069 368 I CA -0.065 61.127 61.300 -0.180 0.000 1.237 368 I CB 0.732 38.553 38.000 -0.300 0.000 1.418 368 I HN 0.279 nan 8.210 nan 0.000 0.481 369 T N -0.116 114.394 114.554 -0.074 0.000 2.849 369 T HA 0.167 4.069 4.350 -0.745 0.000 0.284 369 T C 0.824 175.519 174.700 -0.009 0.000 1.004 369 T CA -0.684 61.399 62.100 -0.028 0.000 1.021 369 T CB 1.555 70.428 68.868 0.009 0.000 1.013 369 T HN 0.368 nan 8.240 nan 0.000 0.527 370 D N 1.332 121.742 120.400 0.016 0.000 2.218 370 D HA 0.042 4.235 4.640 -0.745 0.000 0.204 370 D C 2.042 178.447 176.300 0.175 0.000 0.976 370 D CA 1.386 55.420 54.000 0.056 0.000 0.853 370 D CB -0.518 40.311 40.800 0.049 0.000 0.939 370 D HN 0.837 nan 8.370 nan 0.000 0.481 371 G N -0.413 108.453 108.800 0.111 0.000 3.189 371 G HA2 0.115 3.627 3.960 -0.745 0.000 0.225 371 G HA3 0.115 3.627 3.960 -0.745 0.000 0.225 371 G C 0.291 175.211 174.900 0.034 0.000 1.159 371 G CA -0.338 44.810 45.100 0.081 0.000 0.763 371 G HN 0.117 nan 8.290 nan 0.000 0.549 372 L N 1.607 122.867 121.223 0.062 0.000 2.360 372 L HA 0.512 4.405 4.340 -0.745 0.000 0.276 372 L C -0.421 176.420 176.870 -0.049 0.000 1.121 372 L CA -0.188 54.645 54.840 -0.012 0.000 0.845 372 L CB 0.567 42.612 42.059 -0.023 0.000 1.143 372 L HN -0.017 nan 8.230 nan 0.000 0.452 373 I N 5.318 125.688 120.570 -0.332 0.000 2.509 373 I HA 0.493 4.216 4.170 -0.745 0.000 0.293 373 I C -0.216 175.684 176.117 -0.363 0.000 1.020 373 I CA -0.762 60.278 61.300 -0.434 0.000 1.088 373 I CB 1.812 39.279 38.000 -0.888 0.000 1.267 373 I HN 0.553 nan 8.210 nan 0.000 0.430 374 R N 5.184 125.608 120.500 -0.128 0.000 2.445 374 R HA 0.666 4.559 4.340 -0.745 0.000 0.308 374 R C -1.802 174.528 176.300 0.049 0.000 0.961 374 R CA -0.771 55.328 56.100 -0.002 0.000 0.862 374 R CB 1.594 31.921 30.300 0.046 0.000 1.144 374 R HN 0.484 nan 8.270 nan 0.000 0.447 375 L N 2.859 124.157 121.223 0.124 0.000 2.349 375 L HA 0.368 4.261 4.340 -0.745 0.000 0.278 375 L C -0.944 175.981 176.870 0.093 0.000 0.996 375 L CA 0.061 54.989 54.840 0.146 0.000 0.825 375 L CB 2.048 44.265 42.059 0.263 0.000 1.243 375 L HN 0.559 nan 8.230 nan 0.000 0.412 376 S N 4.449 120.175 115.700 0.042 0.000 2.404 376 S HA 0.522 4.544 4.470 -0.745 0.000 0.309 376 S C -0.501 174.122 174.600 0.037 0.000 1.076 376 S CA -0.585 57.612 58.200 -0.005 0.000 1.095 376 S CB 0.317 63.462 63.200 -0.091 0.000 0.972 376 S HN 0.440 nan 8.310 nan 0.000 0.484 377 V N 5.988 125.950 119.914 0.081 0.000 2.508 377 V HA 0.448 4.120 4.120 -0.745 0.000 0.281 377 V C 1.388 177.621 176.094 0.233 0.000 1.041 377 V CA 0.149 62.522 62.300 0.121 0.000 1.016 377 V CB 0.701 32.590 31.823 0.110 0.000 0.984 377 V HN 0.942 nan 8.190 nan 0.000 0.478 378 G N 3.519 112.421 108.800 0.170 0.000 2.574 378 G HA2 0.472 3.985 3.960 -0.745 0.000 0.248 378 G HA3 0.472 3.985 3.960 -0.745 0.000 0.248 378 G C 0.385 175.319 174.900 0.056 0.000 1.422 378 G CA -0.735 44.478 45.100 0.188 0.000 1.051 378 G HN 0.620 nan 8.290 nan 0.000 0.560 379 L N -0.075 121.116 121.223 -0.054 0.000 2.667 379 L HA 0.244 4.137 4.340 -0.745 0.000 0.232 379 L C 0.486 177.310 176.870 -0.077 0.000 1.138 379 L CA -0.054 54.703 54.840 -0.137 0.000 0.921 379 L CB -0.161 41.782 42.059 -0.194 0.000 1.180 379 L HN 0.366 nan 8.230 nan 0.000 0.487 380 E N 0.249 120.422 120.200 -0.044 0.000 2.410 380 E HA 0.012 3.914 4.350 -0.745 0.000 0.255 380 E C -0.135 176.440 176.600 -0.043 0.000 1.194 380 E CA -0.083 56.293 56.400 -0.039 0.000 0.955 380 E CB 0.380 30.063 29.700 -0.029 0.000 0.988 380 E HN 0.015 nan 8.360 nan 0.000 0.461 381 D N 2.322 122.696 120.400 -0.043 0.000 2.450 381 D HA -0.039 4.154 4.640 -0.745 0.000 0.247 381 D C -1.445 174.824 176.300 -0.052 0.000 1.162 381 D CA -0.833 53.140 54.000 -0.045 0.000 0.879 381 D CB 0.693 41.467 40.800 -0.044 0.000 1.163 381 D HN 0.240 nan 8.370 nan 0.000 0.472 382 P HA -0.143 nan 4.420 nan 0.000 0.220 382 P C 0.833 178.074 177.300 -0.098 0.000 1.148 382 P CA 1.062 64.123 63.100 -0.065 0.000 0.803 382 P CB 0.502 32.171 31.700 -0.052 0.000 0.782 383 E N 0.176 120.322 120.200 -0.090 0.000 2.110 383 E HA -0.167 3.736 4.350 -0.745 0.000 0.193 383 E C 1.815 178.343 176.600 -0.120 0.000 0.988 383 E CA 1.276 57.610 56.400 -0.110 0.000 0.804 383 E CB -0.712 28.941 29.700 -0.079 0.000 0.745 383 E HN 0.274 nan 8.360 nan 0.000 0.458 384 D N 0.027 120.372 120.400 -0.091 0.000 2.117 384 D HA -0.101 4.092 4.640 -0.745 0.000 0.198 384 D C 1.838 178.083 176.300 -0.092 0.000 0.982 384 D CA 0.690 54.641 54.000 -0.083 0.000 0.828 384 D CB -0.040 40.724 40.800 -0.061 0.000 0.967 384 D HN 0.106 nan 8.370 nan 0.000 0.464 385 I N 1.126 121.642 120.570 -0.090 0.000 2.179 385 I HA -0.185 3.538 4.170 -0.745 0.000 0.242 385 I C 2.575 178.603 176.117 -0.147 0.000 1.088 385 I CA 0.715 61.965 61.300 -0.084 0.000 1.357 385 I CB -0.937 37.028 38.000 -0.057 0.000 1.051 385 I HN 0.021 nan 8.210 nan 0.000 0.409 386 I N 1.073 121.496 120.570 -0.246 0.000 2.208 386 I HA -0.337 3.386 4.170 -0.745 0.000 0.245 386 I C 2.177 178.030 176.117 -0.439 0.000 1.097 386 I CA 1.338 62.330 61.300 -0.512 0.000 1.363 386 I CB -0.466 37.130 38.000 -0.673 0.000 1.051 386 I HN 0.272 nan 8.210 nan 0.000 0.413 387 N N 0.570 119.117 118.700 -0.255 0.000 2.166 387 N HA -0.210 4.083 4.740 -0.745 0.000 0.186 387 N C 1.522 176.996 175.510 -0.060 0.000 1.019 387 N CA 1.405 54.368 53.050 -0.145 0.000 0.856 387 N CB -0.483 37.940 38.487 -0.106 0.000 0.993 387 N HN 0.350 nan 8.380 nan 0.000 0.426 388 D N 0.536 120.899 120.400 -0.063 0.000 2.097 388 D HA -0.030 4.163 4.640 -0.745 0.000 0.195 388 D C 2.047 178.379 176.300 0.054 0.000 0.989 388 D CA 0.697 54.696 54.000 -0.002 0.000 0.827 388 D CB -0.114 40.677 40.800 -0.015 0.000 0.966 388 D HN 0.142 nan 8.370 nan 0.000 0.456 389 L N 0.384 121.613 121.223 0.010 0.000 2.046 389 L HA -0.125 3.768 4.340 -0.745 0.000 0.208 389 L C 2.589 179.527 176.870 0.113 0.000 1.077 389 L CA 1.188 56.064 54.840 0.059 0.000 0.747 389 L CB -0.613 41.477 42.059 0.051 0.000 0.896 389 L HN 0.144 nan 8.230 nan 0.000 0.432 390 E N 0.081 120.357 120.200 0.127 0.000 2.051 390 E HA -0.302 3.601 4.350 -0.745 0.000 0.192 390 E C 2.086 178.800 176.600 0.190 0.000 0.991 390 E CA 1.845 58.406 56.400 0.268 0.000 0.799 390 E CB -0.100 29.739 29.700 0.231 0.000 0.748 390 E HN 0.542 nan 8.360 nan 0.000 0.449 391 H N 0.088 119.192 119.070 0.055 0.000 2.319 391 H HA -0.063 4.045 4.556 -0.745 0.000 0.299 391 H C 1.858 177.210 175.328 0.040 0.000 1.092 391 H CA 2.664 58.736 56.048 0.041 0.000 1.302 391 H CB -0.248 29.524 29.762 0.017 0.000 1.373 391 H HN 0.214 nan 8.280 nan 0.000 0.497 392 A N 0.321 123.201 122.820 0.099 0.000 1.898 392 A HA -0.067 3.805 4.320 -0.745 0.000 0.216 392 A C 2.567 180.145 177.584 -0.010 0.000 1.181 392 A CA 1.498 53.555 52.037 0.033 0.000 0.620 392 A CB -0.729 18.322 19.000 0.084 0.000 0.819 392 A HN 0.504 nan 8.150 nan 0.000 0.442 393 I N -0.942 119.626 120.570 -0.003 0.000 2.179 393 I HA -0.257 3.465 4.170 -0.745 0.000 0.242 393 I C 2.706 178.805 176.117 -0.031 0.000 1.088 393 I CA 1.745 63.010 61.300 -0.060 0.000 1.357 393 I CB -0.280 37.580 38.000 -0.233 0.000 1.051 393 I HN 0.370 nan 8.210 nan 0.000 0.409 394 R N 1.430 121.936 120.500 0.010 0.000 2.073 394 R HA -0.192 3.700 4.340 -0.745 0.000 0.234 394 R C 2.273 178.550 176.300 -0.038 0.000 1.134 394 R CA 1.595 57.711 56.100 0.026 0.000 0.952 394 R CB -0.062 30.261 30.300 0.039 0.000 0.850 394 R HN 0.240 nan 8.270 nan 0.000 0.433 395 K N -0.274 120.062 120.400 -0.107 0.000 2.103 395 K HA -0.107 3.766 4.320 -0.745 0.000 0.207 395 K C 1.980 178.547 176.600 -0.054 0.000 1.048 395 K CA 1.451 57.672 56.287 -0.110 0.000 0.930 395 K CB -0.098 32.300 32.500 -0.170 0.000 0.716 395 K HN 0.255 nan 8.250 nan 0.000 0.444 396 A N 1.075 123.870 122.820 -0.042 0.000 2.067 396 A HA -0.044 3.829 4.320 -0.745 0.000 0.217 396 A C 1.280 178.854 177.584 -0.016 0.000 1.156 396 A CA 1.283 53.304 52.037 -0.027 0.000 0.683 396 A CB -0.286 18.697 19.000 -0.028 0.000 0.808 396 A HN 0.459 nan 8.150 nan 0.000 0.455 397 T N 0.000 114.549 114.554 -0.008 0.000 3.816 397 T HA 0.000 3.903 4.350 -0.745 0.000 0.228 397 T CA 0.000 62.104 62.100 0.006 0.000 1.349 397 T CB 0.000 68.879 68.868 0.018 0.000 0.612 397 T HN 0.000 nan 8.240 nan 0.000 0.658