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 2rfv_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDXRTYGFNT QIVHAGQQPD PSTGALSTPI FQTSTFVFDS AEQGAARFXX DATA SEQUENCE XXXGYIYTRL GNPTTDALEK KLAVLERGEA GLATASGISA ITTTLLTLCQ DATA SEQUENCE QGDHIVSASA IYGCTHAFLS HSMPKFGINV RFVDAAKPEE 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 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.233 58.200 0.055 0.000 1.107 2 S CB 0.000 63.274 63.200 0.123 0.000 0.593 6 T N -2.161 112.256 114.554 -0.228 0.000 3.044 6 T HA 0.256 3.977 4.350 -1.049 0.000 0.250 6 T C 0.900 175.661 174.700 0.101 0.000 1.081 6 T CA -0.067 62.000 62.100 -0.055 0.000 1.040 6 T CB -0.097 68.761 68.868 -0.017 0.000 0.962 6 T HN 0.108 nan 8.240 nan 0.000 0.506 7 Y N 1.500 121.810 120.300 0.016 0.000 2.260 7 Y HA 0.501 4.421 4.550 -1.050 0.000 0.339 7 Y C 1.762 177.692 175.900 0.050 0.000 1.317 7 Y CA -1.325 56.788 58.100 0.021 0.000 1.514 7 Y CB 0.213 38.679 38.460 0.011 0.000 1.382 7 Y HN 0.206 nan 8.280 nan 0.000 0.581 8 G N -0.206 108.739 108.800 0.242 0.000 2.606 8 G HA2 0.012 3.342 3.960 -1.049 0.000 0.252 8 G HA3 0.012 3.342 3.960 -1.049 0.000 0.252 8 G C 0.024 175.066 174.900 0.237 0.000 1.206 8 G CA -0.379 44.842 45.100 0.202 0.000 0.861 8 G HN 0.725 nan 8.290 nan 0.000 0.561 9 F N 0.400 120.415 119.950 0.107 0.000 2.186 9 F HA -0.106 3.793 4.527 -1.048 0.000 0.299 9 F C 2.529 178.423 175.800 0.156 0.000 1.090 9 F CA 1.600 59.671 58.000 0.119 0.000 1.307 9 F CB 0.167 39.217 39.000 0.082 0.000 1.019 9 F HN 0.388 nan 8.300 nan 0.000 0.489 10 N N -0.504 118.364 118.700 0.281 0.000 2.142 10 N HA -0.141 3.970 4.740 -1.049 0.000 0.186 10 N C 1.751 177.313 175.510 0.087 0.000 1.023 10 N CA 1.948 55.103 53.050 0.175 0.000 0.852 10 N CB -0.669 37.922 38.487 0.172 0.000 0.998 10 N HN 0.269 nan 8.380 nan 0.000 0.424 11 T N 1.905 116.530 114.554 0.117 0.000 2.746 11 T HA -0.134 3.587 4.350 -1.049 0.000 0.267 11 T C 1.979 176.810 174.700 0.219 0.000 1.039 11 T CA 1.145 63.336 62.100 0.152 0.000 1.142 11 T CB -0.159 68.758 68.868 0.082 0.000 0.866 11 T HN 0.345 nan 8.240 nan 0.000 0.444 12 Q N 0.158 120.040 119.800 0.137 0.000 2.084 12 Q HA 0.010 3.720 4.340 -1.049 0.000 0.202 12 Q C 2.398 178.343 176.000 -0.092 0.000 0.978 12 Q CA 1.104 56.926 55.803 0.032 0.000 0.844 12 Q CB -0.371 28.269 28.738 -0.163 0.000 0.898 12 Q HN 0.510 nan 8.270 nan 0.000 0.426 13 I N 0.065 120.520 120.570 -0.191 0.000 2.151 13 I HA -0.311 3.229 4.170 -1.049 0.000 0.243 13 I C 2.176 178.226 176.117 -0.112 0.000 1.080 13 I CA 1.102 62.300 61.300 -0.169 0.000 1.339 13 I CB -0.262 37.669 38.000 -0.115 0.000 1.039 13 I HN 0.067 nan 8.210 nan 0.000 0.409 14 V N -0.219 119.637 119.914 -0.098 0.000 2.323 14 V HA -0.254 3.237 4.120 -1.049 0.000 0.244 14 V C 2.166 178.094 176.094 -0.276 0.000 1.041 14 V CA 1.813 63.983 62.300 -0.216 0.000 1.025 14 V CB -0.707 30.943 31.823 -0.289 0.000 0.656 14 V HN 0.450 nan 8.190 nan 0.000 0.451 15 H N -0.826 118.256 119.070 0.021 0.000 2.681 15 H HA 0.420 4.348 4.556 -1.047 0.000 0.268 15 H C 1.312 176.679 175.328 0.064 0.000 0.967 15 H CA 0.530 56.619 56.048 0.067 0.000 1.233 15 H CB 0.208 30.062 29.762 0.154 0.000 1.445 15 H HN 0.435 nan 8.280 nan 0.000 0.494 16 A N 0.726 123.629 122.820 0.139 0.000 2.540 16 A HA 0.354 4.045 4.320 -1.049 0.000 0.239 16 A C 1.527 179.127 177.584 0.028 0.000 1.061 16 A CA 0.961 53.028 52.037 0.050 0.000 0.758 16 A CB -0.421 18.562 19.000 -0.028 0.000 0.991 16 A HN 0.603 nan 8.150 nan 0.000 0.502 17 G N 1.177 109.994 108.800 0.028 0.000 2.184 17 G HA2 -0.231 3.100 3.960 -1.049 0.000 0.264 17 G HA3 -0.231 3.100 3.960 -1.049 0.000 0.264 17 G C 0.138 175.070 174.900 0.054 0.000 0.975 17 G CA 0.855 45.973 45.100 0.030 0.000 0.642 17 G HN 1.003 nan 8.290 nan 0.000 0.536 18 Q N -0.421 119.423 119.800 0.073 0.000 2.413 18 Q HA 0.673 4.384 4.340 -1.049 0.000 0.276 18 Q C -0.158 175.913 176.000 0.118 0.000 1.099 18 Q CA -0.669 55.185 55.803 0.085 0.000 0.814 18 Q CB 1.927 30.696 28.738 0.051 0.000 1.379 18 Q HN 0.673 nan 8.270 nan 0.000 0.436 19 Q N -0.574 119.294 119.800 0.113 0.000 2.633 19 Q HA 0.581 4.292 4.340 -1.049 0.000 0.289 19 Q C -2.900 173.164 176.000 0.106 0.000 0.940 19 Q CA -2.076 53.797 55.803 0.118 0.000 0.785 19 Q CB 0.955 29.754 28.738 0.102 0.000 1.467 19 Q HN 0.246 nan 8.270 nan 0.000 0.401 20 P HA 0.035 nan 4.420 nan 0.000 0.267 20 P C -0.952 176.402 177.300 0.090 0.000 1.200 20 P CA 0.135 63.286 63.100 0.085 0.000 0.772 20 P CB 0.318 32.061 31.700 0.071 0.000 0.855 21 D N 3.574 124.030 120.400 0.093 0.000 2.434 21 D HA -0.004 4.007 4.640 -1.049 0.000 0.252 21 D C -1.401 174.952 176.300 0.088 0.000 1.185 21 D CA -1.110 52.954 54.000 0.107 0.000 0.886 21 D CB 0.384 41.245 40.800 0.102 0.000 1.148 21 D HN 0.166 nan 8.370 nan 0.000 0.483 22 P HA -0.146 nan 4.420 nan 0.000 0.215 22 P C 1.094 178.434 177.300 0.066 0.000 1.157 22 P CA 1.053 64.197 63.100 0.074 0.000 0.874 22 P CB 0.193 31.939 31.700 0.076 0.000 0.790 23 S N -1.327 114.418 115.700 0.075 0.000 2.383 23 S HA -0.097 3.744 4.470 -1.049 0.000 0.227 23 S C 1.798 176.427 174.600 0.049 0.000 1.026 23 S CA 1.939 60.177 58.200 0.063 0.000 0.981 23 S CB -1.022 62.223 63.200 0.075 0.000 0.818 23 S HN 0.417 nan 8.310 nan 0.000 0.472 24 T N -3.526 111.057 114.554 0.048 0.000 2.958 24 T HA 0.476 4.196 4.350 -1.049 0.000 0.256 24 T C 1.463 176.182 174.700 0.032 0.000 0.983 24 T CA 0.831 62.951 62.100 0.032 0.000 0.924 24 T CB 0.459 69.340 68.868 0.021 0.000 1.136 24 T HN 0.532 nan 8.240 nan 0.000 0.506 25 G N 1.898 110.723 108.800 0.042 0.000 2.179 25 G HA2 -0.074 3.257 3.960 -1.049 0.000 0.260 25 G HA3 -0.074 3.257 3.960 -1.049 0.000 0.260 25 G C 0.411 175.336 174.900 0.041 0.000 0.977 25 G CA -0.008 45.117 45.100 0.041 0.000 0.641 25 G HN 1.347 nan 8.290 nan 0.000 0.533 26 A N -0.139 122.704 122.820 0.039 0.000 2.548 26 A HA 0.531 4.221 4.320 -1.049 0.000 0.247 26 A C 1.484 179.101 177.584 0.055 0.000 1.067 26 A CA 0.915 52.974 52.037 0.037 0.000 0.757 26 A CB 0.334 19.347 19.000 0.022 0.000 0.996 26 A HN 1.244 nan 8.150 nan 0.000 0.504 27 L N 3.478 124.733 121.223 0.053 0.000 2.049 27 L HA 0.046 3.757 4.340 -1.049 0.000 0.203 27 L C 1.696 178.609 176.870 0.071 0.000 1.074 27 L CA 2.147 57.022 54.840 0.059 0.000 0.749 27 L CB -0.775 41.310 42.059 0.045 0.000 0.907 27 L HN 0.712 nan 8.230 nan 0.000 0.439 28 S N -0.161 115.592 115.700 0.088 0.000 2.558 28 S HA 0.007 3.848 4.470 -1.049 0.000 0.288 28 S C 0.228 174.936 174.600 0.180 0.000 1.318 28 S CA -0.315 57.972 58.200 0.144 0.000 1.056 28 S CB -0.124 63.221 63.200 0.241 0.000 0.853 28 S HN 0.476 nan 8.310 nan 0.000 0.505 29 T N 7.656 122.341 114.554 0.217 0.000 2.867 29 T HA 0.208 3.928 4.350 -1.049 0.000 0.297 29 T C -2.301 172.563 174.700 0.272 0.000 0.989 29 T CA -0.476 61.772 62.100 0.248 0.000 1.159 29 T CB 0.299 69.318 68.868 0.251 0.000 0.928 29 T HN 0.509 nan 8.240 nan 0.000 0.538 30 P HA 0.176 nan 4.420 nan 0.000 0.269 30 P C -0.210 176.903 177.300 -0.313 0.000 1.215 30 P CA -0.347 62.600 63.100 -0.256 0.000 0.780 30 P CB 0.335 31.664 31.700 -0.618 0.000 0.898 31 I N 2.469 122.740 120.570 -0.499 0.000 2.294 31 I HA 0.145 3.686 4.170 -1.049 0.000 0.295 31 I C 0.097 175.998 176.117 -0.360 0.000 1.098 31 I CA -0.179 60.888 61.300 -0.387 0.000 1.277 31 I CB -0.437 37.257 38.000 -0.511 0.000 1.434 31 I HN 0.213 nan 8.210 nan 0.000 0.498 32 F N 4.607 124.510 119.950 -0.077 0.000 2.626 32 F HA 0.147 4.050 4.527 -1.040 0.000 0.353 32 F C 1.138 176.874 175.800 -0.107 0.000 1.230 32 F CA -0.373 57.567 58.000 -0.100 0.000 1.298 32 F CB -0.090 38.862 39.000 -0.080 0.000 1.670 32 F HN 0.474 nan 8.300 nan 0.000 0.633 33 Q N 2.194 121.971 119.800 -0.038 0.000 2.837 33 Q HA 0.167 3.877 4.340 -1.049 0.000 0.235 33 Q C -0.210 175.734 176.000 -0.093 0.000 1.348 33 Q CA 0.129 55.900 55.803 -0.053 0.000 0.990 33 Q CB 0.161 28.841 28.738 -0.096 0.000 1.570 33 Q HN 0.411 nan 8.270 nan 0.000 0.575 34 T N -0.185 114.302 114.554 -0.110 0.000 2.903 34 T HA 0.499 4.219 4.350 -1.049 0.000 0.299 34 T C 0.543 175.118 174.700 -0.209 0.000 1.093 34 T CA 0.061 62.035 62.100 -0.211 0.000 1.002 34 T CB 1.260 69.889 68.868 -0.399 0.000 1.127 34 T HN 0.446 nan 8.240 nan 0.000 0.488 35 S N 1.194 116.778 115.700 -0.194 0.000 2.527 35 S HA 0.236 4.076 4.470 -1.049 0.000 0.227 35 S C 0.680 175.226 174.600 -0.090 0.000 1.059 35 S CA -0.092 57.999 58.200 -0.183 0.000 0.919 35 S CB 0.067 63.209 63.200 -0.096 0.000 0.805 35 S HN 0.644 nan 8.310 nan 0.000 0.500 36 T N 2.673 117.153 114.554 -0.123 0.000 2.829 36 T HA 0.666 4.387 4.350 -1.049 0.000 0.282 36 T C -1.282 173.233 174.700 -0.308 0.000 0.990 36 T CA -0.222 61.864 62.100 -0.022 0.000 1.028 36 T CB 0.707 69.565 68.868 -0.018 0.000 0.951 36 T HN 0.193 nan 8.240 nan 0.000 0.460 37 F N 1.330 121.259 119.950 -0.035 0.000 2.520 37 F HA 0.595 4.493 4.527 -1.047 0.000 0.322 37 F C -0.044 175.527 175.800 -0.382 0.000 1.103 37 F CA -1.019 56.889 58.000 -0.154 0.000 0.926 37 F CB 1.608 40.543 39.000 -0.108 0.000 1.154 37 F HN 0.197 nan 8.300 nan 0.000 0.453 38 V N 3.374 123.177 119.914 -0.185 0.000 2.612 38 V HA 0.419 3.910 4.120 -1.049 0.000 0.301 38 V C -0.536 175.362 176.094 -0.327 0.000 1.046 38 V CA -0.829 61.303 62.300 -0.281 0.000 0.946 38 V CB 1.538 33.311 31.823 -0.083 0.000 1.003 38 V HN 0.434 nan 8.190 nan 0.000 0.459 39 F N 1.793 121.821 119.950 0.129 0.000 2.432 39 F HA 0.391 4.291 4.527 -1.046 0.000 0.329 39 F C 1.108 176.954 175.800 0.077 0.000 1.076 39 F CA -1.308 56.756 58.000 0.106 0.000 1.018 39 F CB 0.914 39.976 39.000 0.103 0.000 1.201 39 F HN 0.684 nan 8.300 nan 0.000 0.489 40 D N -1.127 119.430 120.400 0.261 0.000 2.323 40 D HA 0.086 4.097 4.640 -1.049 0.000 0.209 40 D C 0.142 176.520 176.300 0.130 0.000 0.973 40 D CA 0.668 54.761 54.000 0.154 0.000 0.874 40 D CB 0.054 40.926 40.800 0.119 0.000 0.930 40 D HN 0.373 nan 8.370 nan 0.000 0.521 41 S N -2.637 113.152 115.700 0.150 0.000 2.611 41 S HA 0.631 4.471 4.470 -1.049 0.000 0.268 41 S C 0.795 175.430 174.600 0.059 0.000 1.156 41 S CA -0.570 57.683 58.200 0.088 0.000 0.817 41 S CB 1.082 64.314 63.200 0.053 0.000 1.122 41 S HN 0.091 nan 8.310 nan 0.000 0.466 42 A N 0.851 123.682 122.820 0.019 0.000 1.908 42 A HA -0.037 3.653 4.320 -1.049 0.000 0.218 42 A C 1.792 179.331 177.584 -0.075 0.000 1.181 42 A CA 2.199 54.217 52.037 -0.030 0.000 0.627 42 A CB -1.292 17.692 19.000 -0.027 0.000 0.818 42 A HN 0.875 nan 8.150 nan 0.000 0.445 43 E N -0.484 119.690 120.200 -0.045 0.000 2.051 43 E HA -0.196 3.525 4.350 -1.049 0.000 0.192 43 E C 2.172 178.729 176.600 -0.071 0.000 0.991 43 E CA 1.346 57.715 56.400 -0.052 0.000 0.799 43 E CB -0.279 29.407 29.700 -0.024 0.000 0.748 43 E HN 0.680 nan 8.360 nan 0.000 0.449 44 Q N 0.091 119.865 119.800 -0.044 0.000 2.291 44 Q HA -0.073 3.638 4.340 -1.049 0.000 0.205 44 Q C 1.957 177.838 176.000 -0.197 0.000 0.970 44 Q CA 1.431 57.216 55.803 -0.030 0.000 0.876 44 Q CB -0.132 28.657 28.738 0.084 0.000 0.935 44 Q HN 0.368 nan 8.270 nan 0.000 0.455 45 G N 0.245 108.790 108.800 -0.425 0.000 2.394 45 G HA2 -0.137 3.194 3.960 -1.049 0.000 0.214 45 G HA3 -0.137 3.194 3.960 -1.049 0.000 0.214 45 G C 1.468 176.053 174.900 -0.525 0.000 1.176 45 G CA 0.808 45.247 45.100 -1.101 0.000 0.786 45 G HN 0.454 nan 8.290 nan 0.000 0.533 46 A N 1.193 123.847 122.820 -0.276 0.000 1.930 46 A HA 0.333 4.023 4.320 -1.049 0.000 0.217 46 A C 2.792 180.330 177.584 -0.077 0.000 1.175 46 A CA 2.023 53.975 52.037 -0.141 0.000 0.627 46 A CB -0.741 18.187 19.000 -0.120 0.000 0.815 46 A HN 0.741 nan 8.150 nan 0.000 0.443 47 A N 0.040 122.803 122.820 -0.094 0.000 1.917 47 A HA -0.225 3.466 4.320 -1.049 0.000 0.219 47 A C 2.282 179.832 177.584 -0.057 0.000 1.182 47 A CA 1.799 53.799 52.037 -0.062 0.000 0.633 47 A CB -0.448 18.521 19.000 -0.051 0.000 0.819 47 A HN 0.572 nan 8.150 nan 0.000 0.448 48 R N -2.314 118.147 120.500 -0.066 0.000 2.075 48 R HA 0.126 3.836 4.340 -1.049 0.000 0.226 48 R C 0.455 176.702 176.300 -0.088 0.000 1.114 48 R CA 0.298 56.357 56.100 -0.067 0.000 0.972 48 R CB -0.279 30.013 30.300 -0.014 0.000 0.869 48 R HN 0.467 nan 8.270 nan 0.000 0.437 56 Y N -1.377 118.772 120.300 -0.252 0.000 2.630 56 Y HA 0.736 4.661 4.550 -1.042 0.000 0.337 56 Y C 0.860 176.507 175.900 -0.423 0.000 1.051 56 Y CA -0.531 57.224 58.100 -0.575 0.000 1.121 56 Y CB 2.271 39.943 38.460 -1.313 0.000 1.299 56 Y HN 0.567 nan 8.280 nan 0.000 0.498 57 I N -0.624 119.777 120.570 -0.281 0.000 4.676 57 I HA 0.349 3.890 4.170 -1.049 0.000 0.306 57 I C -1.672 174.673 176.117 0.379 0.000 1.178 57 I CA 0.230 61.594 61.300 0.108 0.000 1.335 57 I CB 0.923 38.971 38.000 0.080 0.000 1.541 57 I HN 0.490 nan 8.210 nan 0.000 0.469 58 Y N 0.064 120.443 120.300 0.133 0.000 2.357 58 Y HA 0.264 4.189 4.550 -1.042 0.000 0.319 58 Y C 0.855 176.903 175.900 0.247 0.000 1.225 58 Y CA -0.432 57.852 58.100 0.306 0.000 1.095 58 Y CB 0.982 39.554 38.460 0.186 0.000 1.302 58 Y HN -0.075 nan 8.280 nan 0.000 0.429 59 T N 3.854 118.428 114.554 0.034 0.000 2.803 59 T HA -0.178 3.543 4.350 -1.049 0.000 0.269 59 T C 1.775 176.449 174.700 -0.043 0.000 1.052 59 T CA 2.205 64.335 62.100 0.049 0.000 1.136 59 T CB -0.124 68.751 68.868 0.011 0.000 0.864 59 T HN 0.705 nan 8.240 nan 0.000 0.467 60 R N 0.471 120.883 120.500 -0.147 0.000 2.237 60 R HA 0.059 3.770 4.340 -1.049 0.000 0.219 60 R C 1.767 178.091 176.300 0.039 0.000 1.080 60 R CA 0.772 56.858 56.100 -0.022 0.000 0.995 60 R CB -0.324 29.995 30.300 0.030 0.000 0.875 60 R HN 0.272 nan 8.270 nan 0.000 0.462 61 L N 0.144 121.420 121.223 0.087 0.000 2.298 61 L HA 0.315 4.025 4.340 -1.049 0.000 0.209 61 L C 0.879 177.743 176.870 -0.010 0.000 1.084 61 L CA 1.403 56.277 54.840 0.056 0.000 0.816 61 L CB -0.124 42.017 42.059 0.137 0.000 0.967 61 L HN 0.474 nan 8.230 nan 0.000 0.460 62 G N -0.616 108.200 108.800 0.028 0.000 2.519 62 G HA2 0.291 3.622 3.960 -1.049 0.000 0.292 62 G HA3 0.291 3.622 3.960 -1.049 0.000 0.292 62 G C -1.738 173.244 174.900 0.136 0.000 1.507 62 G CA -0.486 44.652 45.100 0.063 0.000 0.806 62 G HN -0.005 nan 8.290 nan 0.000 0.523 63 N N 0.863 119.664 118.700 0.168 0.000 2.516 63 N HA 0.352 4.462 4.740 -1.049 0.000 0.268 63 N C -2.496 172.933 175.510 -0.134 0.000 1.096 63 N CA -1.233 51.803 53.050 -0.023 0.000 0.954 63 N CB 3.087 41.630 38.487 0.092 0.000 1.676 63 N HN 0.049 nan 8.380 nan 0.000 0.490 64 P HA -0.015 nan 4.420 nan 0.000 0.218 64 P C 1.044 178.357 177.300 0.022 0.000 1.149 64 P CA 1.479 64.346 63.100 -0.388 0.000 0.817 64 P CB 0.317 31.444 31.700 -0.955 0.000 0.785 65 T N -1.116 113.536 114.554 0.164 0.000 2.737 65 T HA -0.104 3.617 4.350 -1.049 0.000 0.265 65 T C 1.728 176.519 174.700 0.152 0.000 1.038 65 T CA 2.019 64.268 62.100 0.248 0.000 1.144 65 T CB -1.319 67.731 68.868 0.303 0.000 0.866 65 T HN 0.172 nan 8.240 nan 0.000 0.434 66 T N 2.022 116.645 114.554 0.116 0.000 2.821 66 T HA -0.102 3.619 4.350 -1.049 0.000 0.267 66 T C 1.642 176.383 174.700 0.068 0.000 1.046 66 T CA 1.147 63.296 62.100 0.081 0.000 1.139 66 T CB -0.472 68.436 68.868 0.066 0.000 0.871 66 T HN 0.291 nan 8.240 nan 0.000 0.454 67 D N 1.515 121.968 120.400 0.088 0.000 2.123 67 D HA -0.044 3.966 4.640 -1.049 0.000 0.196 67 D C 2.331 178.671 176.300 0.067 0.000 0.992 67 D CA 1.278 55.330 54.000 0.085 0.000 0.833 67 D CB -0.499 40.390 40.800 0.148 0.000 0.954 67 D HN 0.417 nan 8.370 nan 0.000 0.455 68 A N 0.427 123.295 122.820 0.080 0.000 1.902 68 A HA -0.141 3.549 4.320 -1.049 0.000 0.217 68 A C 2.143 179.748 177.584 0.034 0.000 1.181 68 A CA 1.095 53.171 52.037 0.065 0.000 0.623 68 A CB -0.734 18.319 19.000 0.088 0.000 0.818 68 A HN 0.263 nan 8.150 nan 0.000 0.443 69 L N 0.102 121.343 121.223 0.031 0.000 2.017 69 L HA -0.144 3.566 4.340 -1.049 0.000 0.208 69 L C 2.187 179.060 176.870 0.005 0.000 1.073 69 L CA 2.468 57.310 54.840 0.004 0.000 0.745 69 L CB -0.690 41.370 42.059 0.003 0.000 0.894 69 L HN 0.528 nan 8.230 nan 0.000 0.432 70 E N -0.502 119.707 120.200 0.016 0.000 2.058 70 E HA -0.258 3.463 4.350 -1.049 0.000 0.194 70 E C 2.158 178.766 176.600 0.013 0.000 0.997 70 E CA 1.602 58.011 56.400 0.014 0.000 0.801 70 E CB -0.128 29.576 29.700 0.008 0.000 0.746 70 E HN 0.489 nan 8.360 nan 0.000 0.450 71 K N 0.860 121.268 120.400 0.014 0.000 2.057 71 K HA -0.156 3.535 4.320 -1.049 0.000 0.207 71 K C 2.194 178.793 176.600 -0.001 0.000 1.049 71 K CA 1.001 57.293 56.287 0.009 0.000 0.931 71 K CB -0.066 32.443 32.500 0.014 0.000 0.714 71 K HN -0.041 nan 8.250 nan 0.000 0.440 72 K N 0.905 121.301 120.400 -0.006 0.000 2.002 72 K HA -0.132 3.559 4.320 -1.049 0.000 0.209 72 K C 2.033 178.616 176.600 -0.029 0.000 1.048 72 K CA 0.998 57.269 56.287 -0.026 0.000 0.930 72 K CB 0.051 32.528 32.500 -0.037 0.000 0.714 72 K HN 0.018 nan 8.250 nan 0.000 0.438 73 L N 0.846 122.061 121.223 -0.014 0.000 2.141 73 L HA -0.105 3.606 4.340 -1.049 0.000 0.209 73 L C 2.533 179.425 176.870 0.038 0.000 1.094 73 L CA 1.740 56.581 54.840 0.002 0.000 0.763 73 L CB -1.331 40.730 42.059 0.002 0.000 0.908 73 L HN 0.314 nan 8.230 nan 0.000 0.437 74 A N -0.545 122.296 122.820 0.034 0.000 1.902 74 A HA -0.155 3.536 4.320 -1.049 0.000 0.217 74 A C 2.416 180.024 177.584 0.039 0.000 1.181 74 A CA 1.748 53.813 52.037 0.046 0.000 0.623 74 A CB -0.707 18.314 19.000 0.034 0.000 0.818 74 A HN 0.215 nan 8.150 nan 0.000 0.443 75 V N 0.285 120.205 119.914 0.010 0.000 2.295 75 V HA -0.265 3.225 4.120 -1.049 0.000 0.246 75 V C 2.558 178.664 176.094 0.020 0.000 1.049 75 V CA 2.011 64.308 62.300 -0.005 0.000 1.024 75 V CB -0.751 31.042 31.823 -0.049 0.000 0.648 75 V HN 0.577 nan 8.190 nan 0.000 0.447 76 L N -0.472 120.754 121.223 0.004 0.000 2.141 76 L HA -0.099 3.611 4.340 -1.049 0.000 0.209 76 L C 2.349 179.378 176.870 0.264 0.000 1.094 76 L CA 1.222 56.103 54.840 0.069 0.000 0.763 76 L CB -0.517 41.545 42.059 0.004 0.000 0.908 76 L HN 0.343 nan 8.230 nan 0.000 0.437 77 E N 0.360 120.664 120.200 0.174 0.000 2.489 77 E HA -0.010 3.711 4.350 -1.049 0.000 0.193 77 E C 0.056 176.731 176.600 0.125 0.000 1.057 77 E CA -0.079 56.424 56.400 0.171 0.000 0.866 77 E CB 0.323 30.124 29.700 0.169 0.000 0.916 77 E HN 0.166 nan 8.360 nan 0.000 0.500 78 R N -0.585 119.983 120.500 0.113 0.000 3.422 78 R HA -0.163 3.547 4.340 -1.049 0.000 0.267 78 R C 0.285 176.622 176.300 0.061 0.000 1.074 78 R CA 0.912 57.059 56.100 0.079 0.000 0.718 78 R CB -2.151 28.194 30.300 0.075 0.000 1.157 78 R HN 0.242 nan 8.270 nan 0.000 0.440 79 G N -1.098 107.740 108.800 0.064 0.000 2.537 79 G HA2 0.467 3.797 3.960 -1.049 0.000 0.323 79 G HA3 0.467 3.797 3.960 -1.049 0.000 0.323 79 G C 0.454 175.383 174.900 0.049 0.000 1.207 79 G CA -0.719 44.417 45.100 0.060 0.000 0.976 79 G HN 0.206 nan 8.290 nan 0.000 0.487 80 E N -0.457 119.774 120.200 0.050 0.000 2.112 80 E HA 0.236 3.956 4.350 -1.049 0.000 0.190 80 E C 0.970 177.592 176.600 0.035 0.000 0.979 80 E CA 1.021 57.445 56.400 0.039 0.000 0.814 80 E CB 0.249 29.973 29.700 0.041 0.000 0.762 80 E HN 0.496 nan 8.360 nan 0.000 0.460 81 A N 0.333 123.182 122.820 0.049 0.000 2.606 81 A HA 0.670 4.361 4.320 -1.049 0.000 0.293 81 A C -0.598 177.013 177.584 0.045 0.000 1.082 81 A CA -0.221 51.836 52.037 0.034 0.000 0.685 81 A CB 1.872 20.883 19.000 0.020 0.000 1.284 81 A HN 0.123 nan 8.150 nan 0.000 0.408 82 G N -0.803 108.012 108.800 0.024 0.000 2.533 82 G HA2 0.699 4.030 3.960 -1.049 0.000 0.304 82 G HA3 0.699 4.030 3.960 -1.049 0.000 0.304 82 G C -1.893 173.003 174.900 -0.007 0.000 1.263 82 G CA -0.561 44.557 45.100 0.030 0.000 0.964 82 G HN 1.366 nan 8.290 nan 0.000 0.479 83 L N 1.075 122.297 121.223 -0.001 0.000 2.482 83 L HA 0.768 4.478 4.340 -1.049 0.000 0.269 83 L C 0.184 177.049 176.870 -0.009 0.000 0.967 83 L CA -0.612 54.205 54.840 -0.040 0.000 0.851 83 L CB 1.347 43.352 42.059 -0.091 0.000 1.242 83 L HN 0.855 nan 8.230 nan 0.000 0.404 84 A N 2.889 125.703 122.820 -0.011 0.000 2.340 84 A HA 0.822 4.513 4.320 -1.049 0.000 0.268 84 A C 0.120 177.703 177.584 -0.002 0.000 1.100 84 A CA 0.395 52.435 52.037 0.005 0.000 0.803 84 A CB 0.449 19.455 19.000 0.010 0.000 1.043 84 A HN 0.849 nan 8.150 nan 0.000 0.488 85 T N -2.651 111.909 114.554 0.010 0.000 2.838 85 T HA 0.624 4.345 4.350 -1.049 0.000 0.292 85 T C 0.793 175.501 174.700 0.013 0.000 1.113 85 T CA 0.010 62.113 62.100 0.006 0.000 1.008 85 T CB 1.293 70.164 68.868 0.004 0.000 1.259 85 T HN 1.331 nan 8.240 nan 0.000 0.520 86 A N 0.793 123.620 122.820 0.012 0.000 2.067 86 A HA 0.440 4.131 4.320 -1.049 0.000 0.219 86 A C 1.161 178.758 177.584 0.022 0.000 1.158 86 A CA 1.081 53.130 52.037 0.020 0.000 0.661 86 A CB -1.016 17.996 19.000 0.020 0.000 0.801 86 A HN 1.798 nan 8.150 nan 0.000 0.452 87 S N -4.922 110.788 115.700 0.017 0.000 2.595 87 S HA 0.492 4.333 4.470 -1.049 0.000 0.270 87 S C 0.900 175.506 174.600 0.011 0.000 1.145 87 S CA 0.013 58.223 58.200 0.017 0.000 0.825 87 S CB 0.736 63.949 63.200 0.021 0.000 1.107 87 S HN 0.786 nan 8.310 nan 0.000 0.461 88 G N 0.817 109.619 108.800 0.003 0.000 2.476 88 G HA2 -0.161 3.169 3.960 -1.049 0.000 0.218 88 G HA3 -0.161 3.169 3.960 -1.049 0.000 0.218 88 G C 1.161 176.053 174.900 -0.012 0.000 1.164 88 G CA 1.211 46.306 45.100 -0.007 0.000 0.768 88 G HN 0.782 nan 8.290 nan 0.000 0.560 89 I N 0.745 121.310 120.570 -0.008 0.000 2.226 89 I HA -0.090 3.451 4.170 -1.049 0.000 0.245 89 I C 2.811 178.880 176.117 -0.081 0.000 1.100 89 I CA 1.850 63.137 61.300 -0.021 0.000 1.374 89 I CB -0.450 37.567 38.000 0.028 0.000 1.057 89 I HN 0.157 nan 8.210 nan 0.000 0.413 90 S N -0.027 115.644 115.700 -0.048 0.000 2.399 90 S HA -0.127 3.714 4.470 -1.049 0.000 0.231 90 S C 2.257 176.830 174.600 -0.045 0.000 1.022 90 S CA 1.164 59.330 58.200 -0.056 0.000 0.983 90 S CB -0.535 62.651 63.200 -0.023 0.000 0.803 90 S HN 0.635 nan 8.310 nan 0.000 0.480 91 A N 1.322 124.135 122.820 -0.012 0.000 1.883 91 A HA -0.050 3.641 4.320 -1.049 0.000 0.217 91 A C 2.043 179.640 177.584 0.022 0.000 1.186 91 A CA 1.605 53.655 52.037 0.022 0.000 0.624 91 A CB -0.736 18.296 19.000 0.054 0.000 0.822 91 A HN 0.608 nan 8.150 nan 0.000 0.444 92 I N 0.014 120.576 120.570 -0.014 0.000 2.202 92 I HA -0.218 3.322 4.170 -1.049 0.000 0.242 92 I C 2.884 178.911 176.117 -0.151 0.000 1.091 92 I CA 1.868 63.147 61.300 -0.035 0.000 1.368 92 I CB -0.528 37.439 38.000 -0.055 0.000 1.058 92 I HN 0.550 nan 8.210 nan 0.000 0.410 93 T N -2.804 111.558 114.554 -0.320 0.000 2.857 93 T HA -0.096 3.625 4.350 -1.049 0.000 0.266 93 T C 1.846 176.466 174.700 -0.133 0.000 1.048 93 T CA 1.554 63.368 62.100 -0.477 0.000 1.139 93 T CB -0.736 67.682 68.868 -0.751 0.000 0.874 93 T HN 0.185 nan 8.240 nan 0.000 0.455 94 T N 2.137 116.647 114.554 -0.072 0.000 2.746 94 T HA -0.105 3.616 4.350 -1.049 0.000 0.267 94 T C 2.183 176.919 174.700 0.061 0.000 1.039 94 T CA 1.947 64.041 62.100 -0.010 0.000 1.142 94 T CB -0.980 67.876 68.868 -0.020 0.000 0.866 94 T HN 0.510 nan 8.240 nan 0.000 0.444 95 T N 2.448 117.071 114.554 0.115 0.000 2.622 95 T HA -0.002 3.719 4.350 -1.049 0.000 0.266 95 T C 1.981 176.814 174.700 0.221 0.000 1.047 95 T CA 1.080 63.342 62.100 0.271 0.000 1.159 95 T CB -0.497 68.530 68.868 0.265 0.000 0.863 95 T HN 0.250 nan 8.240 nan 0.000 0.422 96 L N 0.239 121.550 121.223 0.147 0.000 2.156 96 L HA 0.063 3.774 4.340 -1.049 0.000 0.208 96 L C 2.388 179.364 176.870 0.177 0.000 1.095 96 L CA 0.861 55.799 54.840 0.163 0.000 0.770 96 L CB -0.487 41.699 42.059 0.211 0.000 0.914 96 L HN 0.238 nan 8.230 nan 0.000 0.439 97 L N -1.028 120.300 121.223 0.176 0.000 2.291 97 L HA -0.100 3.610 4.340 -1.049 0.000 0.214 97 L C 2.456 179.377 176.870 0.086 0.000 1.120 97 L CA 0.778 55.698 54.840 0.133 0.000 0.799 97 L CB -0.590 41.533 42.059 0.107 0.000 0.925 97 L HN 0.212 nan 8.230 nan 0.000 0.446 98 T N 0.074 114.692 114.554 0.107 0.000 2.812 98 T HA -0.060 3.660 4.350 -1.049 0.000 0.264 98 T C 1.916 176.699 174.700 0.140 0.000 1.042 98 T CA 1.059 63.223 62.100 0.107 0.000 1.140 98 T CB -0.042 68.893 68.868 0.112 0.000 0.870 98 T HN 0.193 nan 8.240 nan 0.000 0.445 99 L N 0.047 121.375 121.223 0.174 0.000 2.240 99 L HA 0.120 3.830 4.340 -1.049 0.000 0.211 99 L C 0.640 177.563 176.870 0.089 0.000 1.106 99 L CA 0.233 55.159 54.840 0.143 0.000 0.793 99 L CB -0.018 42.112 42.059 0.118 0.000 0.927 99 L HN 0.284 nan 8.230 nan 0.000 0.446 100 C N -0.452 118.896 119.300 0.081 0.000 2.493 100 C HA 0.579 4.410 4.460 -1.049 0.000 0.326 100 C C 0.080 175.099 174.990 0.049 0.000 1.200 100 C CA -0.806 58.247 59.018 0.058 0.000 1.739 100 C CB 1.421 29.191 27.740 0.050 0.000 2.300 100 C HN 0.390 nan 8.230 nan 0.000 0.500 101 Q N 0.825 120.649 119.800 0.041 0.000 2.605 101 Q HA 0.459 4.169 4.340 -1.049 0.000 0.296 101 Q C -0.959 175.065 176.000 0.040 0.000 1.056 101 Q CA -0.712 55.111 55.803 0.034 0.000 0.778 101 Q CB 1.055 29.808 28.738 0.026 0.000 1.497 101 Q HN 0.715 nan 8.270 nan 0.000 0.443 102 Q N -0.461 119.364 119.800 0.043 0.000 2.398 102 Q HA 0.137 3.848 4.340 -1.049 0.000 0.329 102 Q C 0.478 176.498 176.000 0.033 0.000 1.079 102 Q CA 2.176 58.007 55.803 0.046 0.000 1.041 102 Q CB -0.358 28.407 28.738 0.045 0.000 1.084 102 Q HN 0.991 nan 8.270 nan 0.000 0.386 103 G N 3.416 112.234 108.800 0.030 0.000 2.234 103 G HA2 -0.200 3.131 3.960 -1.049 0.000 0.235 103 G HA3 -0.200 3.131 3.960 -1.049 0.000 0.235 103 G C -0.254 174.667 174.900 0.035 0.000 0.997 103 G CA 0.083 45.198 45.100 0.025 0.000 0.623 103 G HN 0.688 nan 8.290 nan 0.000 0.514 104 D N 0.202 120.627 120.400 0.042 0.000 2.377 104 D HA 0.552 4.563 4.640 -1.049 0.000 0.245 104 D C 0.193 176.547 176.300 0.090 0.000 1.196 104 D CA 0.133 54.167 54.000 0.057 0.000 0.962 104 D CB 0.645 41.470 40.800 0.041 0.000 1.127 104 D HN 0.398 nan 8.370 nan 0.000 0.471 105 H N -0.175 118.875 119.070 -0.033 0.000 2.851 105 H HA 0.517 4.444 4.556 -1.049 0.000 0.372 105 H C -1.211 174.079 175.328 -0.064 0.000 1.158 105 H CA -0.626 55.388 56.048 -0.057 0.000 1.159 105 H CB 1.158 30.889 29.762 -0.052 0.000 1.757 105 H HN 0.216 nan 8.280 nan 0.000 0.546 106 I N 4.050 124.186 120.570 -0.724 0.000 2.545 106 I HA 0.197 3.737 4.170 -1.049 0.000 0.292 106 I C -0.461 175.206 176.117 -0.751 0.000 1.040 106 I CA -1.031 59.942 61.300 -0.545 0.000 1.068 106 I CB 2.312 40.108 38.000 -0.340 0.000 1.251 106 I HN 0.216 nan 8.210 nan 0.000 0.424 107 V N 4.521 124.192 119.914 -0.404 0.000 2.370 107 V HA 0.382 3.872 4.120 -1.049 0.000 0.279 107 V C 0.044 176.039 176.094 -0.166 0.000 1.029 107 V CA -0.181 61.963 62.300 -0.259 0.000 0.870 107 V CB 1.379 33.151 31.823 -0.084 0.000 0.984 107 V HN 0.771 nan 8.190 nan 0.000 0.451 108 S N 4.021 119.596 115.700 -0.209 0.000 2.513 108 S HA 0.797 4.637 4.470 -1.049 0.000 0.299 108 S C 0.107 174.766 174.600 0.099 0.000 1.087 108 S CA -0.212 57.969 58.200 -0.031 0.000 1.012 108 S CB 1.589 64.713 63.200 -0.127 0.000 1.044 108 S HN 1.154 nan 8.310 nan 0.000 0.485 109 A N 3.120 126.035 122.820 0.159 0.000 2.555 109 A HA 0.293 3.983 4.320 -1.049 0.000 0.233 109 A C 1.245 179.019 177.584 0.316 0.000 1.060 109 A CA 0.204 52.344 52.037 0.172 0.000 0.759 109 A CB -0.180 18.879 19.000 0.099 0.000 0.995 109 A HN 0.928 nan 8.150 nan 0.000 0.506 110 S N 1.103 116.962 115.700 0.265 0.000 2.425 110 S HA 0.108 3.948 4.470 -1.049 0.000 0.225 110 S C 1.337 176.047 174.600 0.184 0.000 1.024 110 S CA 0.801 59.161 58.200 0.266 0.000 0.951 110 S CB -0.076 63.223 63.200 0.164 0.000 0.796 110 S HN 1.116 nan 8.310 nan 0.000 0.498 111 A N 2.503 125.391 122.820 0.114 0.000 2.990 111 A HA 0.520 4.211 4.320 -1.049 0.000 0.282 111 A C 0.262 177.892 177.584 0.077 0.000 1.688 111 A CA -0.433 51.637 52.037 0.055 0.000 1.391 111 A CB -1.107 17.898 19.000 0.009 0.000 1.112 111 A HN 0.554 nan 8.150 nan 0.000 0.588 112 I N -3.169 117.491 120.570 0.149 0.000 3.145 112 I HA 0.557 4.098 4.170 -1.049 0.000 0.313 112 I C -0.103 176.140 176.117 0.209 0.000 1.122 112 I CA -1.544 59.874 61.300 0.198 0.000 0.987 112 I CB 1.084 39.291 38.000 0.344 0.000 1.236 112 I HN 0.276 nan 8.210 nan 0.000 0.453 113 Y N 2.368 122.733 120.300 0.109 0.000 2.904 113 Y HA 0.132 4.053 4.550 -1.048 0.000 0.336 113 Y C 1.440 177.427 175.900 0.146 0.000 1.263 113 Y CA 1.108 59.278 58.100 0.116 0.000 1.547 113 Y CB 1.137 39.674 38.460 0.129 0.000 1.272 113 Y HN 0.767 nan 8.280 nan 0.000 0.596 114 G N 3.583 112.120 108.800 -0.438 0.000 2.440 114 G HA2 -0.330 3.001 3.960 -1.049 0.000 0.218 114 G HA3 -0.330 3.001 3.960 -1.049 0.000 0.218 114 G C 1.742 176.524 174.900 -0.196 0.000 1.154 114 G CA 0.995 45.921 45.100 -0.290 0.000 0.767 114 G HN 0.856 nan 8.290 nan 0.000 0.552 115 C N 0.592 119.663 119.300 -0.382 0.000 2.440 115 C HA 0.000 3.831 4.460 -1.049 0.000 0.278 115 C C 3.210 178.317 174.990 0.195 0.000 1.295 115 C CA 1.967 60.977 59.018 -0.015 0.000 1.738 115 C CB -1.084 26.737 27.740 0.135 0.000 1.987 115 C HN 0.439 nan 8.230 nan 0.000 0.492 116 T N -0.933 113.811 114.554 0.316 0.000 2.720 116 T HA -0.230 3.490 4.350 -1.049 0.000 0.268 116 T C 1.787 176.661 174.700 0.290 0.000 1.037 116 T CA 1.888 64.177 62.100 0.314 0.000 1.144 116 T CB -0.652 68.420 68.868 0.340 0.000 0.864 116 T HN 0.666 nan 8.240 nan 0.000 0.444 117 H N 1.029 120.191 119.070 0.155 0.000 2.387 117 H HA 0.075 4.002 4.556 -1.049 0.000 0.299 117 H C 2.444 177.827 175.328 0.091 0.000 1.090 117 H CA 1.525 57.632 56.048 0.098 0.000 1.332 117 H CB -0.290 29.445 29.762 -0.045 0.000 1.386 117 H HN 0.381 nan 8.280 nan 0.000 0.516 118 A N 0.677 123.632 122.820 0.225 0.000 1.902 118 A HA -0.190 3.501 4.320 -1.049 0.000 0.217 118 A C 2.344 180.045 177.584 0.195 0.000 1.181 118 A CA 1.368 53.508 52.037 0.172 0.000 0.623 118 A CB -1.176 17.890 19.000 0.109 0.000 0.818 118 A HN 0.469 nan 8.150 nan 0.000 0.443 119 F N 0.621 120.623 119.950 0.086 0.000 2.095 119 F HA -0.142 3.757 4.527 -1.047 0.000 0.298 119 F C 1.834 177.667 175.800 0.055 0.000 1.104 119 F CA 1.788 59.833 58.000 0.075 0.000 1.232 119 F CB -0.298 38.739 39.000 0.061 0.000 0.987 119 F HN 0.136 nan 8.300 nan 0.000 0.475 120 L N -0.881 120.301 121.223 -0.068 0.000 2.109 120 L HA -0.144 3.567 4.340 -1.049 0.000 0.207 120 L C 2.430 179.267 176.870 -0.055 0.000 1.086 120 L CA 1.251 55.979 54.840 -0.187 0.000 0.760 120 L CB -0.728 41.334 42.059 0.004 0.000 0.910 120 L HN 0.074 nan 8.230 nan 0.000 0.437 121 S N -2.153 113.601 115.700 0.091 0.000 2.425 121 S HA -0.109 3.731 4.470 -1.049 0.000 0.225 121 S C 1.725 176.364 174.600 0.065 0.000 1.024 121 S CA 0.629 58.913 58.200 0.141 0.000 0.951 121 S CB -0.055 63.211 63.200 0.111 0.000 0.796 121 S HN 0.476 nan 8.310 nan 0.000 0.498 122 H N 0.249 119.279 119.070 -0.066 0.000 2.373 122 H HA 0.289 4.216 4.556 -1.049 0.000 0.290 122 H C 1.994 177.198 175.328 -0.206 0.000 0.989 122 H CA 0.988 56.974 56.048 -0.102 0.000 1.250 122 H CB 0.013 29.739 29.762 -0.060 0.000 1.477 122 H HN 0.246 nan 8.280 nan 0.000 0.551 123 S N 1.287 116.926 115.700 -0.101 0.000 2.348 123 S HA -0.137 3.704 4.470 -1.049 0.000 0.221 123 S C 2.295 176.576 174.600 -0.531 0.000 1.033 123 S CA 1.382 59.416 58.200 -0.277 0.000 1.010 123 S CB -0.153 63.042 63.200 -0.007 0.000 0.891 123 S HN 0.277 nan 8.310 nan 0.000 0.442 124 M N 0.935 120.215 119.600 -0.532 0.000 2.073 124 M HA -0.054 3.796 4.480 -1.049 0.000 0.258 124 M C -0.906 175.237 176.300 -0.261 0.000 1.070 124 M CA 1.469 56.542 55.300 -0.378 0.000 1.103 124 M CB -2.765 29.554 32.600 -0.469 0.000 1.321 124 M HN 0.122 nan 8.290 nan 0.000 0.405 125 P HA -0.159 nan 4.420 nan 0.000 0.220 125 P C 1.101 178.242 177.300 -0.264 0.000 1.148 125 P CA 1.380 64.347 63.100 -0.221 0.000 0.803 125 P CB -0.330 31.245 31.700 -0.208 0.000 0.782 126 K N -1.268 118.861 120.400 -0.451 0.000 2.366 126 K HA -0.013 3.678 4.320 -1.049 0.000 0.198 126 K C 0.674 177.060 176.600 -0.357 0.000 1.044 126 K CA 1.048 57.054 56.287 -0.469 0.000 0.973 126 K CB -0.551 31.572 32.500 -0.628 0.000 0.767 126 K HN 0.015 nan 8.250 nan 0.000 0.475 127 F N 0.946 120.846 119.950 -0.083 0.000 2.660 127 F HA 0.371 4.268 4.527 -1.050 0.000 0.302 127 F C 1.315 177.089 175.800 -0.044 0.000 1.103 127 F CA -0.362 57.610 58.000 -0.046 0.000 1.340 127 F CB 0.512 39.495 39.000 -0.029 0.000 1.048 127 F HN 0.300 nan 8.300 nan 0.000 0.551 128 G N 0.968 109.805 108.800 0.061 0.000 2.148 128 G HA2 -0.311 3.019 3.960 -1.049 0.000 0.254 128 G HA3 -0.311 3.019 3.960 -1.049 0.000 0.254 128 G C 0.156 175.070 174.900 0.023 0.000 0.981 128 G CA -0.082 45.037 45.100 0.031 0.000 0.670 128 G HN 0.334 nan 8.290 nan 0.000 0.528 129 I N 1.336 121.913 120.570 0.012 0.000 2.307 129 I HA 0.278 3.818 4.170 -1.049 0.000 0.289 129 I C 0.210 176.288 176.117 -0.064 0.000 1.021 129 I CA -0.690 60.603 61.300 -0.013 0.000 1.224 129 I CB 1.022 39.017 38.000 -0.009 0.000 1.376 129 I HN 0.119 nan 8.210 nan 0.000 0.470 130 N N 4.841 123.529 118.700 -0.021 0.000 2.509 130 N HA 0.581 4.691 4.740 -1.049 0.000 0.287 130 N C -1.151 174.294 175.510 -0.109 0.000 1.121 130 N CA -0.567 52.475 53.050 -0.013 0.000 0.977 130 N CB 2.010 40.551 38.487 0.090 0.000 1.167 130 N HN 0.191 nan 8.380 nan 0.000 0.476 131 V N 1.643 121.438 119.914 -0.199 0.000 2.638 131 V HA 0.455 3.945 4.120 -1.049 0.000 0.306 131 V C -0.389 175.450 176.094 -0.424 0.000 1.052 131 V CA -0.742 61.277 62.300 -0.469 0.000 0.885 131 V CB 1.675 33.122 31.823 -0.626 0.000 0.999 131 V HN 0.606 nan 8.190 nan 0.000 0.424 132 R N 3.131 123.374 120.500 -0.427 0.000 2.338 132 R HA 0.677 4.387 4.340 -1.049 0.000 0.317 132 R C -1.234 174.840 176.300 -0.377 0.000 0.968 132 R CA -0.170 55.801 56.100 -0.216 0.000 0.849 132 R CB 1.118 31.456 30.300 0.064 0.000 1.128 132 R HN 0.544 nan 8.270 nan 0.000 0.448 133 F N 2.906 122.856 119.950 -0.001 0.000 2.421 133 F HA 0.540 4.438 4.527 -1.050 0.000 0.337 133 F C 0.444 176.262 175.800 0.030 0.000 1.105 133 F CA -0.685 57.321 58.000 0.009 0.000 1.049 133 F CB 1.438 40.453 39.000 0.024 0.000 1.139 133 F HN 0.197 nan 8.300 nan 0.000 0.479 134 V N -1.103 118.929 119.914 0.197 0.000 3.160 134 V HA 0.560 4.051 4.120 -1.049 0.000 0.310 134 V C -1.171 174.988 176.094 0.108 0.000 1.181 134 V CA -1.020 61.352 62.300 0.120 0.000 1.047 134 V CB 2.007 33.870 31.823 0.067 0.000 1.068 134 V HN 0.582 nan 8.190 nan 0.000 0.441 135 D N 1.716 122.159 120.400 0.071 0.000 2.402 135 D HA 0.508 4.519 4.640 -1.049 0.000 0.235 135 D C 0.977 177.298 176.300 0.036 0.000 1.226 135 D CA 0.430 54.461 54.000 0.051 0.000 0.918 135 D CB 1.290 42.111 40.800 0.035 0.000 1.043 135 D HN 0.946 nan 8.370 nan 0.000 0.506 136 A N 3.565 126.405 122.820 0.034 0.000 2.209 136 A HA 0.124 3.814 4.320 -1.049 0.000 0.212 136 A C 1.971 179.557 177.584 0.003 0.000 1.158 136 A CA 0.976 53.020 52.037 0.013 0.000 0.742 136 A CB -0.155 18.847 19.000 0.003 0.000 0.790 136 A HN 0.589 nan 8.150 nan 0.000 0.472 137 A N -0.287 122.539 122.820 0.011 0.000 2.172 137 A HA 0.023 3.713 4.320 -1.049 0.000 0.216 137 A C 1.012 178.603 177.584 0.012 0.000 1.154 137 A CA 0.750 52.796 52.037 0.014 0.000 0.701 137 A CB -0.135 18.877 19.000 0.021 0.000 0.789 137 A HN 0.421 nan 8.150 nan 0.000 0.465 138 K N -0.157 120.250 120.400 0.011 0.000 2.478 138 K HA 0.301 3.992 4.320 -1.049 0.000 0.236 138 K C -2.424 174.178 176.600 0.004 0.000 1.021 138 K CA -1.877 54.416 56.287 0.009 0.000 1.010 138 K CB 1.581 34.089 32.500 0.014 0.000 1.331 138 K HN -0.042 nan 8.250 nan 0.000 0.470 139 P HA -0.269 nan 4.420 nan 0.000 0.219 139 P C 1.123 178.420 177.300 -0.006 0.000 1.146 139 P CA 1.126 64.219 63.100 -0.011 0.000 0.808 139 P CB 0.267 31.956 31.700 -0.017 0.000 0.779 140 E N 0.749 120.949 120.200 -0.001 0.000 2.153 140 E HA -0.225 3.495 4.350 -1.049 0.000 0.194 140 E C 1.496 178.100 176.600 0.006 0.000 0.988 140 E CA 1.347 57.748 56.400 0.002 0.000 0.811 140 E CB -0.926 28.776 29.700 0.004 0.000 0.746 140 E HN 0.366 nan 8.360 nan 0.000 0.466 141 E N 0.636 120.842 120.200 0.010 0.000 2.150 141 E HA -0.054 3.667 4.350 -1.049 0.000 0.193 141 E C 2.351 178.962 176.600 0.018 0.000 0.985 141 E CA 0.833 57.243 56.400 0.018 0.000 0.814 141 E CB -0.115 29.601 29.700 0.025 0.000 0.752 141 E HN 0.348 nan 8.360 nan 0.000 0.466 142 I N 0.891 121.467 120.570 0.009 0.000 2.142 142 I HA -0.278 3.262 4.170 -1.049 0.000 0.240 142 I C 2.657 178.778 176.117 0.006 0.000 1.078 142 I CA 0.986 62.289 61.300 0.004 0.000 1.343 142 I CB -0.185 37.808 38.000 -0.012 0.000 1.046 142 I HN -0.000 nan 8.210 nan 0.000 0.405 143 R N 1.854 122.354 120.500 0.001 0.000 2.091 143 R HA -0.159 3.551 4.340 -1.049 0.000 0.238 143 R C 2.111 178.415 176.300 0.008 0.000 1.136 143 R CA 2.058 58.159 56.100 0.002 0.000 0.959 143 R CB -0.775 29.523 30.300 -0.002 0.000 0.856 143 R HN 0.361 nan 8.270 nan 0.000 0.437 144 A N -0.319 122.507 122.820 0.009 0.000 2.067 144 A HA 0.120 3.810 4.320 -1.049 0.000 0.219 144 A C 2.133 179.725 177.584 0.013 0.000 1.158 144 A CA 1.385 53.427 52.037 0.009 0.000 0.661 144 A CB -0.596 18.410 19.000 0.010 0.000 0.801 144 A HN 0.487 nan 8.150 nan 0.000 0.452 145 A N -1.165 121.672 122.820 0.027 0.000 2.218 145 A HA 0.367 4.058 4.320 -1.049 0.000 0.209 145 A C 0.954 178.584 177.584 0.076 0.000 1.168 145 A CA -0.075 51.992 52.037 0.050 0.000 0.804 145 A CB -0.252 18.789 19.000 0.067 0.000 0.834 145 A HN 0.389 nan 8.150 nan 0.000 0.482 146 M N 0.939 120.570 119.600 0.051 0.000 2.239 146 M HA 0.270 4.120 4.480 -1.049 0.000 0.348 146 M C 0.208 176.506 176.300 -0.003 0.000 1.239 146 M CA 0.848 56.181 55.300 0.056 0.000 1.114 146 M CB -0.120 32.500 32.600 0.032 0.000 1.641 146 M HN 0.267 nan 8.290 nan 0.000 0.453 147 R N 2.622 123.110 120.500 -0.020 0.000 2.912 147 R HA 0.420 4.131 4.340 -1.049 0.000 0.262 147 R C -1.830 174.450 176.300 -0.034 0.000 1.057 147 R CA -1.692 54.352 56.100 -0.094 0.000 0.981 147 R CB 0.516 30.646 30.300 -0.283 0.000 1.201 147 R HN 0.258 nan 8.270 nan 0.000 0.484 148 P HA -0.206 nan 4.420 nan 0.000 0.219 148 P C 0.535 177.836 177.300 0.002 0.000 1.146 148 P CA 1.248 64.339 63.100 -0.014 0.000 0.808 148 P CB 0.250 31.937 31.700 -0.021 0.000 0.779 149 E N -1.464 118.733 120.200 -0.004 0.000 2.479 149 E HA 0.023 3.743 4.350 -1.049 0.000 0.193 149 E C -0.253 176.402 176.600 0.092 0.000 1.049 149 E CA 0.310 56.729 56.400 0.031 0.000 0.870 149 E CB -0.891 28.820 29.700 0.019 0.000 0.944 149 E HN 0.058 nan 8.360 nan 0.000 0.492 150 T N 2.647 117.273 114.554 0.121 0.000 2.817 150 T HA 0.112 3.833 4.350 -1.049 0.000 0.295 150 T C 0.793 175.537 174.700 0.074 0.000 0.958 150 T CA -0.181 62.022 62.100 0.171 0.000 1.157 150 T CB 1.178 70.173 68.868 0.213 0.000 0.898 150 T HN 0.010 nan 8.240 nan 0.000 0.536 151 K N 1.985 122.411 120.400 0.043 0.000 2.308 151 K HA 0.246 3.936 4.320 -1.049 0.000 0.197 151 K C 0.326 176.933 176.600 0.011 0.000 1.049 151 K CA 0.413 56.715 56.287 0.027 0.000 0.991 151 K CB 0.702 33.217 32.500 0.026 0.000 0.836 151 K HN 0.375 nan 8.250 nan 0.000 0.500 152 V N 1.441 121.350 119.914 -0.009 0.000 2.808 152 V HA 0.289 3.779 4.120 -1.049 0.000 0.308 152 V C -0.770 175.309 176.094 -0.026 0.000 1.099 152 V CA -1.017 61.277 62.300 -0.011 0.000 0.920 152 V CB 2.646 34.469 31.823 0.000 0.000 1.014 152 V HN -0.263 nan 8.190 nan 0.000 0.425 153 V N 4.133 124.040 119.914 -0.012 0.000 2.435 153 V HA 0.471 3.962 4.120 -1.049 0.000 0.290 153 V C -1.127 174.987 176.094 0.033 0.000 1.030 153 V CA -0.664 61.627 62.300 -0.015 0.000 0.881 153 V CB 1.577 33.372 31.823 -0.047 0.000 0.983 153 V HN 0.792 nan 8.190 nan 0.000 0.445 154 Y N 6.740 126.994 120.300 -0.078 0.000 2.331 154 Y HA 0.788 4.708 4.550 -1.050 0.000 0.334 154 Y C -0.337 175.544 175.900 -0.033 0.000 0.960 154 Y CA -0.888 57.182 58.100 -0.050 0.000 1.130 154 Y CB 1.429 39.869 38.460 -0.034 0.000 1.164 154 Y HN 0.682 nan 8.280 nan 0.000 0.458 155 I N 1.916 122.131 120.570 -0.591 0.000 3.074 155 I HA 0.701 4.241 4.170 -1.049 0.000 0.310 155 I C -1.675 174.141 176.117 -0.502 0.000 1.153 155 I CA -1.065 59.999 61.300 -0.393 0.000 0.993 155 I CB 2.671 40.546 38.000 -0.208 0.000 1.237 155 I HN 0.618 nan 8.210 nan 0.000 0.443 156 E N 1.727 121.758 120.200 -0.282 0.000 2.256 156 E HA 0.577 4.297 4.350 -1.049 0.000 0.268 156 E C -1.628 174.862 176.600 -0.183 0.000 0.877 156 E CA -0.510 55.745 56.400 -0.242 0.000 0.757 156 E CB 2.253 31.846 29.700 -0.179 0.000 1.183 156 E HN 0.795 nan 8.360 nan 0.000 0.418 157 T N 4.439 118.892 114.554 -0.168 0.000 3.193 157 T HA 0.401 4.121 4.350 -1.049 0.000 0.332 157 T C -2.860 171.805 174.700 -0.058 0.000 1.208 157 T CA -1.518 60.516 62.100 -0.110 0.000 1.080 157 T CB 1.420 70.239 68.868 -0.083 0.000 1.180 157 T HN 0.205 nan 8.240 nan 0.000 0.469 158 P HA 0.475 nan 4.420 nan 0.000 0.271 158 P C -1.373 175.827 177.300 -0.166 0.000 1.233 158 P CA -0.341 62.758 63.100 -0.000 0.000 0.789 158 P CB 0.452 32.239 31.700 0.146 0.000 0.951 159 A N 1.407 124.160 122.820 -0.111 0.000 2.365 159 A HA 0.410 4.101 4.320 -1.049 0.000 0.318 159 A C -0.169 177.362 177.584 -0.089 0.000 1.091 159 A CA -0.738 51.188 52.037 -0.186 0.000 0.763 159 A CB 0.411 19.354 19.000 -0.095 0.000 1.248 159 A HN 0.565 nan 8.150 nan 0.000 0.442 160 N N 1.726 120.366 118.700 -0.100 0.000 2.415 160 N HA 0.279 4.389 4.740 -1.049 0.000 0.248 160 N C -1.706 173.786 175.510 -0.029 0.000 1.271 160 N CA -1.161 51.907 53.050 0.030 0.000 0.913 160 N CB 0.876 39.430 38.487 0.111 0.000 1.129 160 N HN 0.504 nan 8.380 nan 0.000 0.444 161 P HA 0.075 nan 4.420 nan 0.000 0.275 161 P C 0.068 177.307 177.300 -0.102 0.000 1.310 161 P CA 0.516 63.589 63.100 -0.045 0.000 0.904 161 P CB 0.337 31.972 31.700 -0.109 0.000 1.381 162 T N -3.060 111.385 114.554 -0.181 0.000 3.129 162 T HA 0.279 3.999 4.350 -1.049 0.000 0.267 162 T C 0.791 175.473 174.700 -0.030 0.000 1.018 162 T CA -0.379 61.499 62.100 -0.370 0.000 0.903 162 T CB -0.859 67.570 68.868 -0.732 0.000 1.067 162 T HN -0.092 nan 8.240 nan 0.000 0.549 163 L N 1.676 122.960 121.223 0.102 0.000 3.634 163 L HA -0.201 3.510 4.340 -1.049 0.000 0.423 163 L C 0.714 177.747 176.870 0.272 0.000 1.253 163 L CA 0.192 55.168 54.840 0.228 0.000 0.885 163 L CB -2.709 39.556 42.059 0.342 0.000 1.789 163 L HN 0.687 nan 8.230 nan 0.000 0.904 164 S N -0.558 115.222 115.700 0.133 0.000 2.600 164 S HA 0.701 4.541 4.470 -1.049 0.000 0.265 164 S C 0.120 174.798 174.600 0.131 0.000 1.325 164 S CA -0.841 57.444 58.200 0.140 0.000 1.002 164 S CB 1.899 65.121 63.200 0.038 0.000 0.921 164 S HN 0.326 nan 8.310 nan 0.000 0.554 165 L N 0.612 121.918 121.223 0.137 0.000 2.304 165 L HA 0.757 4.467 4.340 -1.049 0.000 0.268 165 L C -0.846 176.034 176.870 0.016 0.000 1.010 165 L CA -1.279 53.593 54.840 0.054 0.000 0.813 165 L CB 1.705 43.783 42.059 0.032 0.000 1.315 165 L HN 0.461 nan 8.230 nan 0.000 0.445 166 V N -0.293 119.609 119.914 -0.020 0.000 2.588 166 V HA 0.196 3.687 4.120 -1.049 0.000 0.304 166 V C -0.798 175.269 176.094 -0.045 0.000 1.042 166 V CA -0.613 61.667 62.300 -0.034 0.000 0.877 166 V CB 1.985 33.775 31.823 -0.056 0.000 0.996 166 V HN 0.653 nan 8.190 nan 0.000 0.425 167 D N 3.740 124.116 120.400 -0.040 0.000 2.383 167 D HA 0.233 4.243 4.640 -1.049 0.000 0.245 167 D C 1.075 177.339 176.300 -0.060 0.000 1.263 167 D CA 0.146 54.118 54.000 -0.046 0.000 0.936 167 D CB 0.659 41.438 40.800 -0.035 0.000 1.053 167 D HN 0.477 nan 8.370 nan 0.000 0.507 168 I N 2.384 122.913 120.570 -0.068 0.000 2.163 168 I HA -0.237 3.304 4.170 -1.049 0.000 0.243 168 I C 2.270 178.340 176.117 -0.078 0.000 1.085 168 I CA 0.947 62.200 61.300 -0.080 0.000 1.347 168 I CB -0.093 37.861 38.000 -0.077 0.000 1.044 168 I HN 0.474 nan 8.210 nan 0.000 0.408 169 E N 0.527 120.690 120.200 -0.062 0.000 2.077 169 E HA -0.209 3.512 4.350 -1.049 0.000 0.193 169 E C 2.091 178.656 176.600 -0.059 0.000 0.989 169 E CA 1.872 58.240 56.400 -0.053 0.000 0.800 169 E CB 0.078 29.755 29.700 -0.039 0.000 0.746 169 E HN 0.405 nan 8.360 nan 0.000 0.452 170 T N 0.196 114.717 114.554 -0.055 0.000 2.777 170 T HA -0.106 3.614 4.350 -1.049 0.000 0.266 170 T C 1.889 176.547 174.700 -0.070 0.000 1.040 170 T CA 1.214 63.284 62.100 -0.050 0.000 1.141 170 T CB -0.106 68.739 68.868 -0.038 0.000 0.868 170 T HN 0.024 nan 8.240 nan 0.000 0.444 171 V N 1.687 121.551 119.914 -0.083 0.000 2.427 171 V HA -0.134 3.356 4.120 -1.049 0.000 0.248 171 V C 2.861 178.853 176.094 -0.169 0.000 1.051 171 V CA 1.537 63.776 62.300 -0.103 0.000 1.048 171 V CB -1.181 30.585 31.823 -0.095 0.000 0.666 171 V HN 0.511 nan 8.190 nan 0.000 0.456 172 A N 0.688 123.385 122.820 -0.206 0.000 1.883 172 A HA -0.146 3.544 4.320 -1.049 0.000 0.217 172 A C 2.438 179.747 177.584 -0.459 0.000 1.186 172 A CA 2.108 53.908 52.037 -0.395 0.000 0.624 172 A CB -1.286 17.560 19.000 -0.257 0.000 0.822 172 A HN 0.526 nan 8.150 nan 0.000 0.444 173 G N -0.162 108.528 108.800 -0.183 0.000 2.418 173 G HA2 -0.181 3.149 3.960 -1.049 0.000 0.217 173 G HA3 -0.181 3.149 3.960 -1.049 0.000 0.217 173 G C 1.534 176.394 174.900 -0.066 0.000 1.158 173 G CA 1.126 46.185 45.100 -0.070 0.000 0.771 173 G HN 0.490 nan 8.290 nan 0.000 0.545 174 I N 1.305 121.823 120.570 -0.086 0.000 2.179 174 I HA -0.155 3.386 4.170 -1.049 0.000 0.242 174 I C 3.320 179.400 176.117 -0.062 0.000 1.088 174 I CA 0.975 62.241 61.300 -0.057 0.000 1.357 174 I CB -0.275 37.694 38.000 -0.051 0.000 1.051 174 I HN 0.240 nan 8.210 nan 0.000 0.409 175 A N 0.310 123.051 122.820 -0.131 0.000 1.883 175 A HA -0.276 3.415 4.320 -1.049 0.000 0.217 175 A C 2.100 179.674 177.584 -0.016 0.000 1.186 175 A CA 1.962 53.933 52.037 -0.109 0.000 0.624 175 A CB -1.313 17.572 19.000 -0.192 0.000 0.822 175 A HN 0.512 nan 8.150 nan 0.000 0.444 176 H N -1.616 117.445 119.070 -0.015 0.000 2.357 176 H HA -0.123 3.803 4.556 -1.049 0.000 0.301 176 H C 2.322 177.645 175.328 -0.009 0.000 1.082 176 H CA 1.309 57.349 56.048 -0.014 0.000 1.342 176 H CB 0.037 29.789 29.762 -0.016 0.000 1.389 176 H HN 0.669 nan 8.280 nan 0.000 0.511 177 Q N 0.599 120.465 119.800 0.109 0.000 2.170 177 Q HA -0.156 3.554 4.340 -1.049 0.000 0.203 177 Q C 1.323 177.348 176.000 0.042 0.000 0.976 177 Q CA 1.159 56.997 55.803 0.059 0.000 0.858 177 Q CB 0.340 29.098 28.738 0.033 0.000 0.907 177 Q HN 0.380 nan 8.270 nan 0.000 0.433 178 Q N -1.133 118.690 119.800 0.039 0.000 2.246 178 Q HA 0.180 3.891 4.340 -1.049 0.000 0.202 178 Q C 0.546 176.569 176.000 0.038 0.000 0.883 178 Q CA 0.657 56.477 55.803 0.029 0.000 0.952 178 Q CB 1.025 29.775 28.738 0.020 0.000 1.078 178 Q HN 0.561 nan 8.270 nan 0.000 0.493 179 G N 0.538 109.370 108.800 0.054 0.000 2.143 179 G HA2 -0.256 3.075 3.960 -1.049 0.000 0.248 179 G HA3 -0.256 3.075 3.960 -1.049 0.000 0.248 179 G C 0.214 175.148 174.900 0.057 0.000 0.991 179 G CA 0.292 45.422 45.100 0.050 0.000 0.689 179 G HN 0.578 nan 8.290 nan 0.000 0.522 180 A N -0.649 122.215 122.820 0.074 0.000 2.311 180 A HA 0.899 4.590 4.320 -1.049 0.000 0.334 180 A C 0.292 177.939 177.584 0.106 0.000 1.139 180 A CA -0.704 51.370 52.037 0.062 0.000 0.830 180 A CB 1.055 20.075 19.000 0.033 0.000 1.234 180 A HN 0.731 nan 8.150 nan 0.000 0.483 181 L N 0.632 121.890 121.223 0.058 0.000 2.399 181 L HA 0.417 4.128 4.340 -1.049 0.000 0.266 181 L C -0.467 176.409 176.870 0.009 0.000 1.114 181 L CA -0.659 54.215 54.840 0.056 0.000 0.804 181 L CB 1.147 43.187 42.059 -0.032 0.000 1.146 181 L HN 0.637 nan 8.230 nan 0.000 0.451 182 L N 3.115 124.338 121.223 0.000 0.000 2.287 182 L HA 0.501 4.211 4.340 -1.049 0.000 0.287 182 L C -0.629 176.203 176.870 -0.064 0.000 1.022 182 L CA -0.135 54.665 54.840 -0.067 0.000 0.814 182 L CB 1.556 43.530 42.059 -0.141 0.000 1.217 182 L HN 0.217 nan 8.230 nan 0.000 0.420 183 V N 6.015 125.895 119.914 -0.057 0.000 2.398 183 V HA 0.556 4.047 4.120 -1.049 0.000 0.286 183 V C -0.400 175.581 176.094 -0.188 0.000 1.026 183 V CA -0.632 61.636 62.300 -0.053 0.000 0.868 183 V CB 1.778 33.668 31.823 0.111 0.000 0.982 183 V HN 0.527 nan 8.190 nan 0.000 0.443 184 V N 3.442 123.241 119.914 -0.191 0.000 2.487 184 V HA 0.382 3.873 4.120 -1.049 0.000 0.298 184 V C -0.372 175.564 176.094 -0.264 0.000 1.028 184 V CA -0.666 61.469 62.300 -0.274 0.000 0.860 184 V CB 2.003 33.714 31.823 -0.187 0.000 0.991 184 V HN 0.880 nan 8.190 nan 0.000 0.427 185 D N 3.722 123.919 120.400 -0.338 0.000 2.336 185 D HA 0.101 4.112 4.640 -1.049 0.000 0.249 185 D C 0.427 176.597 176.300 -0.218 0.000 1.213 185 D CA 0.121 53.987 54.000 -0.224 0.000 0.870 185 D CB 0.809 41.526 40.800 -0.137 0.000 1.076 185 D HN 0.536 nan 8.370 nan 0.000 0.483 186 N N 2.242 120.750 118.700 -0.321 0.000 2.251 186 N HA 0.036 4.146 4.740 -1.049 0.000 0.217 186 N C 0.983 176.490 175.510 -0.005 0.000 1.124 186 N CA -0.039 52.875 53.050 -0.227 0.000 0.843 186 N CB 0.368 38.678 38.487 -0.295 0.000 1.024 186 N HN 0.229 nan 8.380 nan 0.000 0.501 187 T N -0.128 114.473 114.554 0.079 0.000 2.665 187 T HA -0.130 3.590 4.350 -1.049 0.000 0.268 187 T C 1.148 176.149 174.700 0.501 0.000 1.035 187 T CA 1.220 63.535 62.100 0.360 0.000 1.151 187 T CB -0.325 68.703 68.868 0.267 0.000 0.862 187 T HN 0.209 nan 8.240 nan 0.000 0.438 188 F N 0.738 120.790 119.950 0.171 0.000 2.216 188 F HA 0.024 3.922 4.527 -1.049 0.000 0.300 188 F C 2.229 178.140 175.800 0.184 0.000 1.085 188 F CA 0.724 58.860 58.000 0.226 0.000 1.326 188 F CB -0.416 38.670 39.000 0.143 0.000 1.027 188 F HN 0.138 nan 8.300 nan 0.000 0.497 189 M N -0.877 118.894 119.600 0.284 0.000 2.545 189 M HA 0.146 3.996 4.480 -1.049 0.000 0.264 189 M C 0.743 177.094 176.300 0.085 0.000 1.155 189 M CA 0.944 56.306 55.300 0.103 0.000 1.162 189 M CB -1.179 31.468 32.600 0.078 0.000 1.330 189 M HN 0.167 nan 8.290 nan 0.000 0.479 190 S N 0.174 116.018 115.700 0.239 0.000 3.662 190 S HA -0.076 3.765 4.470 -1.049 0.000 0.787 190 S C -2.344 172.402 174.600 0.244 0.000 1.315 190 S CA -0.042 58.307 58.200 0.249 0.000 1.186 190 S CB -1.661 61.625 63.200 0.144 0.000 0.500 190 S HN 0.130 nan 8.310 nan 0.000 0.528 191 P HA -0.005 nan 4.420 nan 0.000 0.225 191 P C 1.256 178.681 177.300 0.208 0.000 1.148 191 P CA 1.536 64.799 63.100 0.272 0.000 0.779 191 P CB -0.220 31.689 31.700 0.348 0.000 0.780 192 Y N -0.472 119.904 120.300 0.126 0.000 2.352 192 Y HA -0.170 3.752 4.550 -1.048 0.000 0.292 192 Y C 1.792 177.591 175.900 -0.169 0.000 1.136 192 Y CA 1.415 59.500 58.100 -0.024 0.000 1.227 192 Y CB -0.425 38.100 38.460 0.108 0.000 0.991 192 Y HN -0.032 nan 8.280 nan 0.000 0.545 193 C N -0.560 118.715 119.300 -0.041 0.000 3.188 193 C HA 0.284 4.114 4.460 -1.049 0.000 0.315 193 C C 0.205 175.124 174.990 -0.119 0.000 1.285 193 C CA -0.140 58.812 59.018 -0.111 0.000 1.729 193 C CB -0.421 27.304 27.740 -0.025 0.000 2.257 193 C HN 0.446 nan 8.230 nan 0.000 0.645 194 Q N 0.524 120.282 119.800 -0.071 0.000 2.352 194 Q HA 0.300 4.011 4.340 -1.049 0.000 0.270 194 Q C -1.926 174.060 176.000 -0.023 0.000 1.006 194 Q CA -0.049 55.718 55.803 -0.059 0.000 0.880 194 Q CB 1.161 29.881 28.738 -0.030 0.000 1.392 194 Q HN 0.431 nan 8.270 nan 0.000 0.401 195 Q N 4.094 123.870 119.800 -0.039 0.000 2.798 195 Q HA 0.253 3.964 4.340 -1.049 0.000 0.250 195 Q C -2.134 173.861 176.000 -0.008 0.000 1.006 195 Q CA -1.727 54.075 55.803 -0.002 0.000 0.759 195 Q CB 1.694 30.425 28.738 -0.012 0.000 1.201 195 Q HN 0.462 nan 8.270 nan 0.000 0.486 196 P HA -0.194 nan 4.420 nan 0.000 0.218 196 P C 0.948 178.241 177.300 -0.013 0.000 1.148 196 P CA 1.165 64.248 63.100 -0.029 0.000 0.822 196 P CB 0.318 31.987 31.700 -0.052 0.000 0.784 197 L N -0.925 120.303 121.223 0.009 0.000 2.131 197 L HA -0.185 3.525 4.340 -1.049 0.000 0.210 197 L C 2.402 179.283 176.870 0.018 0.000 1.092 197 L CA 1.259 56.111 54.840 0.020 0.000 0.759 197 L CB -0.967 41.114 42.059 0.037 0.000 0.903 197 L HN 0.033 nan 8.230 nan 0.000 0.435 198 Q N 0.009 119.815 119.800 0.011 0.000 2.369 198 Q HA -0.034 3.676 4.340 -1.049 0.000 0.206 198 Q C 1.930 177.927 176.000 -0.005 0.000 0.963 198 Q CA 1.003 56.808 55.803 0.003 0.000 0.894 198 Q CB 0.161 28.894 28.738 -0.008 0.000 0.965 198 Q HN 0.565 nan 8.270 nan 0.000 0.475 199 L N -1.268 119.949 121.223 -0.010 0.000 2.667 199 L HA 0.230 3.941 4.340 -1.049 0.000 0.232 199 L C 1.004 177.872 176.870 -0.004 0.000 1.138 199 L CA 0.416 55.245 54.840 -0.017 0.000 0.921 199 L CB 0.408 42.445 42.059 -0.037 0.000 1.180 199 L HN 0.287 nan 8.230 nan 0.000 0.487 200 G N -0.208 108.606 108.800 0.023 0.000 2.211 200 G HA2 -0.206 3.124 3.960 -1.049 0.000 0.201 200 G HA3 -0.206 3.124 3.960 -1.049 0.000 0.201 200 G C 0.456 175.421 174.900 0.109 0.000 0.997 200 G CA -0.169 44.980 45.100 0.083 0.000 0.652 200 G HN 0.402 nan 8.290 nan 0.000 0.500 201 A N 0.361 123.195 122.820 0.024 0.000 2.466 201 A HA 0.509 4.199 4.320 -1.049 0.000 0.238 201 A C 1.147 178.758 177.584 0.045 0.000 1.074 201 A CA 1.065 53.105 52.037 0.006 0.000 0.774 201 A CB 0.260 19.236 19.000 -0.040 0.000 1.015 201 A HN 0.244 nan 8.150 nan 0.000 0.498 202 D N 0.157 120.577 120.400 0.035 0.000 2.262 202 D HA 0.172 4.182 4.640 -1.049 0.000 0.212 202 D C 0.049 176.310 176.300 -0.064 0.000 0.964 202 D CA 1.247 55.245 54.000 -0.004 0.000 0.875 202 D CB 0.266 41.055 40.800 -0.018 0.000 0.996 202 D HN 0.513 nan 8.370 nan 0.000 0.497 203 I N 0.978 121.496 120.570 -0.086 0.000 2.656 203 I HA 0.196 3.737 4.170 -1.049 0.000 0.292 203 I C -0.927 175.168 176.117 -0.038 0.000 1.144 203 I CA -0.760 60.488 61.300 -0.086 0.000 1.038 203 I CB 3.310 41.167 38.000 -0.240 0.000 1.244 203 I HN -0.378 nan 8.210 nan 0.000 0.420 204 V N 6.023 125.941 119.914 0.008 0.000 2.555 204 V HA 0.580 4.070 4.120 -1.049 0.000 0.302 204 V C -0.292 175.802 176.094 -0.000 0.000 1.038 204 V CA -0.654 61.629 62.300 -0.029 0.000 0.887 204 V CB 2.209 34.025 31.823 -0.011 0.000 0.991 204 V HN 0.507 nan 8.190 nan 0.000 0.434 205 V N 1.887 121.757 119.914 -0.073 0.000 2.864 205 V HA 0.732 4.222 4.120 -1.049 0.000 0.314 205 V C -0.769 175.220 176.094 -0.176 0.000 1.073 205 V CA -0.491 61.801 62.300 -0.013 0.000 0.956 205 V CB 2.119 33.985 31.823 0.073 0.000 1.023 205 V HN 0.881 nan 8.190 nan 0.000 0.435 206 H N 1.246 120.354 119.070 0.063 0.000 2.851 206 H HA 0.482 4.410 4.556 -1.048 0.000 0.372 206 H C -0.712 174.636 175.328 0.033 0.000 1.158 206 H CA -0.452 55.630 56.048 0.058 0.000 1.159 206 H CB 2.302 32.105 29.762 0.068 0.000 1.757 206 H HN 0.833 nan 8.280 nan 0.000 0.546 207 S N 1.666 117.454 115.700 0.147 0.000 2.422 207 S HA 0.083 3.924 4.470 -1.049 0.000 0.283 207 S C 1.451 176.109 174.600 0.097 0.000 1.163 207 S CA -0.605 57.637 58.200 0.071 0.000 1.054 207 S CB -0.157 63.029 63.200 -0.024 0.000 0.967 207 S HN 0.499 nan 8.310 nan 0.000 0.499 208 V N 3.434 123.388 119.914 0.066 0.000 3.141 208 V HA 0.080 3.571 4.120 -1.049 0.000 0.265 208 V C 1.188 177.289 176.094 0.011 0.000 1.126 208 V CA 0.715 63.033 62.300 0.030 0.000 1.141 208 V CB -1.857 29.968 31.823 0.002 0.000 0.743 208 V HN 0.771 nan 8.190 nan 0.000 0.492 212 I N 0.912 121.558 120.570 0.126 0.000 2.142 212 I HA -0.312 3.229 4.170 -1.049 0.000 0.240 212 I C 2.192 178.331 176.117 0.036 0.000 1.078 212 I CA 2.416 63.739 61.300 0.037 0.000 1.343 212 I CB -0.169 37.791 38.000 -0.066 0.000 1.046 212 I HN 0.294 nan 8.210 nan 0.000 0.405 213 N N 0.462 119.180 118.700 0.030 0.000 2.109 213 N HA -0.108 4.002 4.740 -1.049 0.000 0.188 213 N C 1.483 177.096 175.510 0.171 0.000 1.034 213 N CA 1.995 55.074 53.050 0.047 0.000 0.846 213 N CB -0.106 38.390 38.487 0.015 0.000 1.010 213 N HN 0.374 nan 8.380 nan 0.000 0.425 214 G N -1.579 107.279 108.800 0.097 0.000 2.212 214 G HA2 -0.303 3.027 3.960 -1.049 0.000 0.266 214 G HA3 -0.303 3.027 3.960 -1.049 0.000 0.266 214 G C 0.420 175.264 174.900 -0.094 0.000 0.978 214 G CA 1.005 46.126 45.100 0.036 0.000 0.632 214 G HN 0.613 nan 8.290 nan 0.000 0.537 215 H N -0.469 118.586 119.070 -0.025 0.000 2.672 215 H HA 0.454 4.385 4.556 -1.042 0.000 0.277 215 H C 1.855 177.171 175.328 -0.020 0.000 1.074 215 H CA 0.563 56.599 56.048 -0.021 0.000 1.173 215 H CB 0.573 30.315 29.762 -0.033 0.000 1.558 215 H HN 1.200 nan 8.280 nan 0.000 0.539 216 G N 1.905 110.732 108.800 0.046 0.000 2.198 216 G HA2 -0.311 3.019 3.960 -1.049 0.000 0.260 216 G HA3 -0.311 3.019 3.960 -1.049 0.000 0.260 216 G C 0.253 175.177 174.900 0.039 0.000 1.025 216 G CA 0.869 45.980 45.100 0.019 0.000 0.769 216 G HN 0.617 nan 8.290 nan 0.000 0.507 217 D N -2.001 118.429 120.400 0.049 0.000 2.562 217 D HA 0.348 4.359 4.640 -1.049 0.000 0.246 217 D C 0.192 176.514 176.300 0.037 0.000 1.347 217 D CA 0.015 54.045 54.000 0.051 0.000 0.800 217 D CB 0.412 41.251 40.800 0.063 0.000 1.111 217 D HN 0.459 nan 8.370 nan 0.000 0.508 218 V N 1.218 121.145 119.914 0.022 0.000 2.686 218 V HA 0.422 3.913 4.120 -1.049 0.000 0.306 218 V C -0.438 175.666 176.094 0.016 0.000 1.065 218 V CA -0.776 61.531 62.300 0.012 0.000 0.894 218 V CB 2.331 34.142 31.823 -0.019 0.000 1.004 218 V HN 0.078 nan 8.190 nan 0.000 0.424 219 I N 3.841 124.427 120.570 0.026 0.000 2.336 219 I HA 0.837 4.378 4.170 -1.049 0.000 0.292 219 I C 0.666 176.797 176.117 0.023 0.000 0.991 219 I CA 0.106 61.421 61.300 0.024 0.000 1.227 219 I CB 1.699 39.719 38.000 0.033 0.000 1.366 219 I HN 0.805 nan 8.210 nan 0.000 0.466 220 G N 3.335 112.146 108.800 0.018 0.000 2.489 220 G HA2 0.615 3.946 3.960 -1.049 0.000 0.291 220 G HA3 0.615 3.946 3.960 -1.049 0.000 0.291 220 G C -1.458 173.457 174.900 0.025 0.000 1.487 220 G CA -0.445 44.666 45.100 0.019 0.000 0.795 220 G HN 0.823 nan 8.290 nan 0.000 0.513 221 G N -1.063 107.755 108.800 0.031 0.000 2.680 221 G HA2 0.739 4.069 3.960 -1.049 0.000 0.290 221 G HA3 0.739 4.069 3.960 -1.049 0.000 0.290 221 G C -1.474 173.463 174.900 0.061 0.000 1.355 221 G CA -0.713 44.418 45.100 0.051 0.000 0.903 221 G HN 0.659 nan 8.290 nan 0.000 0.474 222 I N 0.149 120.781 120.570 0.102 0.000 2.722 222 I HA 0.443 3.984 4.170 -1.049 0.000 0.295 222 I C -0.977 175.225 176.117 0.142 0.000 1.161 222 I CA -0.552 60.812 61.300 0.107 0.000 1.032 222 I CB 2.302 40.367 38.000 0.108 0.000 1.244 222 I HN 0.331 nan 8.210 nan 0.000 0.421 223 I N 5.349 125.990 120.570 0.119 0.000 2.465 223 I HA 0.557 4.098 4.170 -1.049 0.000 0.291 223 I C -0.703 175.506 176.117 0.154 0.000 1.014 223 I CA -0.878 60.513 61.300 0.151 0.000 1.093 223 I CB 2.305 40.400 38.000 0.159 0.000 1.267 223 I HN 0.066 nan 8.210 nan 0.000 0.431 224 V N 4.361 124.378 119.914 0.173 0.000 2.656 224 V HA 0.969 4.459 4.120 -1.049 0.000 0.307 224 V C 0.226 176.420 176.094 0.168 0.000 1.051 224 V CA -0.245 62.147 62.300 0.153 0.000 0.893 224 V CB 1.567 33.475 31.823 0.141 0.000 0.999 224 V HN 1.045 nan 8.190 nan 0.000 0.426 225 G N 3.248 112.154 108.800 0.177 0.000 2.428 225 G HA2 0.352 3.683 3.960 -1.049 0.000 0.305 225 G HA3 0.352 3.683 3.960 -1.049 0.000 0.305 225 G C -1.525 173.474 174.900 0.166 0.000 1.260 225 G CA -0.854 44.353 45.100 0.179 0.000 0.853 225 G HN 0.401 nan 8.290 nan 0.000 0.480 226 K N 0.276 120.778 120.400 0.170 0.000 2.355 226 K HA 0.137 3.828 4.320 -1.049 0.000 0.270 226 K C 1.257 177.941 176.600 0.140 0.000 1.003 226 K CA -0.316 56.049 56.287 0.129 0.000 0.957 226 K CB 1.647 34.213 32.500 0.110 0.000 0.939 226 K HN 0.590 nan 8.250 nan 0.000 0.482 227 Q N 2.147 121.996 119.800 0.082 0.000 2.112 227 Q HA -0.238 3.472 4.340 -1.049 0.000 0.206 227 Q C 1.751 177.787 176.000 0.060 0.000 0.987 227 Q CA 2.139 57.976 55.803 0.056 0.000 0.858 227 Q CB -0.018 28.743 28.738 0.038 0.000 0.905 227 Q HN 0.690 nan 8.270 nan 0.000 0.420 228 E N -1.323 118.927 120.200 0.082 0.000 2.085 228 E HA -0.213 3.507 4.350 -1.049 0.000 0.194 228 E C 1.717 178.383 176.600 0.109 0.000 0.994 228 E CA 1.280 57.731 56.400 0.085 0.000 0.801 228 E CB -0.334 29.417 29.700 0.085 0.000 0.743 228 E HN 0.488 nan 8.360 nan 0.000 0.453 229 F N 1.252 121.217 119.950 0.025 0.000 2.128 229 F HA -0.129 3.769 4.527 -1.049 0.000 0.295 229 F C 1.957 177.768 175.800 0.018 0.000 1.100 229 F CA 1.012 59.026 58.000 0.024 0.000 1.260 229 F CB -0.194 38.819 39.000 0.023 0.000 1.009 229 F HN 0.019 nan 8.300 nan 0.000 0.476 230 I N 0.923 121.331 120.570 -0.270 0.000 2.286 230 I HA -0.271 3.270 4.170 -1.049 0.000 0.248 230 I C 1.908 177.818 176.117 -0.344 0.000 1.115 230 I CA 1.448 62.513 61.300 -0.392 0.000 1.392 230 I CB -1.405 36.529 38.000 -0.110 0.000 1.065 230 I HN 0.177 nan 8.210 nan 0.000 0.418 231 D N 0.486 120.787 120.400 -0.165 0.000 2.123 231 D HA -0.179 3.831 4.640 -1.049 0.000 0.196 231 D C 2.268 178.545 176.300 -0.039 0.000 0.992 231 D CA 1.004 54.979 54.000 -0.041 0.000 0.833 231 D CB -0.117 40.766 40.800 0.138 0.000 0.954 231 D HN 0.331 nan 8.370 nan 0.000 0.455 232 Q N 0.221 119.951 119.800 -0.117 0.000 2.079 232 Q HA 0.020 3.731 4.340 -1.049 0.000 0.200 232 Q C 2.243 178.115 176.000 -0.214 0.000 0.974 232 Q CA 1.068 56.813 55.803 -0.097 0.000 0.840 232 Q CB -0.511 28.194 28.738 -0.055 0.000 0.898 232 Q HN 0.261 nan 8.270 nan 0.000 0.430 233 A N 1.267 123.800 122.820 -0.478 0.000 1.972 233 A HA -0.212 3.479 4.320 -1.049 0.000 0.219 233 A C 2.185 179.594 177.584 -0.292 0.000 1.169 233 A CA 1.657 53.436 52.037 -0.430 0.000 0.635 233 A CB -0.424 18.173 19.000 -0.672 0.000 0.810 233 A HN 0.259 nan 8.150 nan 0.000 0.446 234 R N -1.724 118.554 120.500 -0.371 0.000 2.052 234 R HA -0.009 3.702 4.340 -1.049 0.000 0.226 234 R C 1.468 177.532 176.300 -0.393 0.000 1.145 234 R CA 1.513 57.333 56.100 -0.468 0.000 0.952 234 R CB -0.298 29.522 30.300 -0.801 0.000 0.847 234 R HN 0.432 nan 8.270 nan 0.000 0.431 235 F N -0.211 119.688 119.950 -0.084 0.000 2.710 235 F HA 0.067 3.965 4.527 -1.048 0.000 0.298 235 F C 1.696 177.471 175.800 -0.042 0.000 1.137 235 F CA 0.178 58.144 58.000 -0.057 0.000 1.444 235 F CB 0.430 39.394 39.000 -0.060 0.000 1.111 235 F HN -0.107 nan 8.300 nan 0.000 0.580 236 V N -1.590 118.368 119.914 0.073 0.000 3.054 236 V HA 0.222 3.713 4.120 -1.049 0.000 0.227 236 V C 2.455 178.550 176.094 0.001 0.000 1.252 236 V CA 1.018 63.343 62.300 0.041 0.000 1.279 236 V CB -0.867 30.977 31.823 0.035 0.000 1.118 236 V HN 0.214 nan 8.190 nan 0.000 0.504 237 G N 0.513 109.291 108.800 -0.036 0.000 2.480 237 G HA2 -0.205 3.125 3.960 -1.049 0.000 0.216 237 G HA3 -0.205 3.125 3.960 -1.049 0.000 0.216 237 G C 1.545 176.424 174.900 -0.035 0.000 1.200 237 G CA 1.307 46.384 45.100 -0.038 0.000 0.782 237 G HN 0.355 nan 8.290 nan 0.000 0.554 238 L N -0.122 121.065 121.223 -0.060 0.000 2.023 238 L HA 0.024 3.734 4.340 -1.049 0.000 0.205 238 L C 2.877 179.743 176.870 -0.006 0.000 1.073 238 L CA 1.504 56.319 54.840 -0.042 0.000 0.745 238 L CB -0.385 41.629 42.059 -0.075 0.000 0.900 238 L HN 0.229 nan 8.230 nan 0.000 0.435 239 K N -0.312 120.092 120.400 0.006 0.000 2.097 239 K HA -0.169 3.522 4.320 -1.049 0.000 0.205 239 K C 0.693 177.324 176.600 0.052 0.000 1.050 239 K CA 1.618 57.937 56.287 0.054 0.000 0.938 239 K CB 0.206 32.766 32.500 0.100 0.000 0.718 239 K HN 0.239 nan 8.250 nan 0.000 0.442 240 D N -1.137 119.285 120.400 0.035 0.000 2.469 240 D HA 0.197 4.208 4.640 -1.049 0.000 0.215 240 D C 0.972 177.276 176.300 0.008 0.000 1.154 240 D CA 0.144 54.161 54.000 0.028 0.000 0.832 240 D CB 0.763 41.582 40.800 0.030 0.000 1.008 240 D HN 0.234 nan 8.370 nan 0.000 0.506 241 I N -0.749 119.822 120.570 0.002 0.000 3.680 241 I HA -0.049 3.491 4.170 -1.049 0.000 0.261 241 I C 1.975 178.090 176.117 -0.003 0.000 1.121 241 I CA 0.406 61.698 61.300 -0.013 0.000 1.429 241 I CB 0.169 38.155 38.000 -0.024 0.000 1.719 241 I HN -0.129 nan 8.210 nan 0.000 0.413 242 T N -1.407 113.146 114.554 -0.001 0.000 3.044 242 T HA 0.200 3.921 4.350 -1.049 0.000 0.255 242 T C 1.668 176.376 174.700 0.014 0.000 1.073 242 T CA 0.787 62.889 62.100 0.004 0.000 1.125 242 T CB 0.279 69.140 68.868 -0.011 0.000 0.908 242 T HN 0.572 nan 8.240 nan 0.000 0.480 243 G N 1.343 110.152 108.800 0.015 0.000 2.203 243 G HA2 -0.154 3.177 3.960 -1.049 0.000 0.263 243 G HA3 -0.154 3.177 3.960 -1.049 0.000 0.263 243 G C 0.602 175.513 174.900 0.018 0.000 1.012 243 G CA 0.041 45.156 45.100 0.026 0.000 0.749 243 G HN 1.109 nan 8.290 nan 0.000 0.512 244 G N 0.020 108.823 108.800 0.005 0.000 3.401 244 G HA2 0.433 3.763 3.960 -1.049 0.000 0.251 244 G HA3 0.433 3.763 3.960 -1.049 0.000 0.251 244 G C 0.939 175.839 174.900 0.000 0.000 0.960 244 G CA 0.355 45.457 45.100 0.004 0.000 1.900 244 G HN 1.319 nan 8.290 nan 0.000 0.645 245 C N -0.303 119.000 119.300 0.004 0.000 2.595 245 C HA 0.722 4.552 4.460 -1.049 0.000 0.384 245 C C 0.728 175.724 174.990 0.010 0.000 1.289 245 C CA -1.443 57.575 59.018 -0.001 0.000 2.372 245 C CB 0.494 28.230 27.740 -0.005 0.000 2.593 245 C HN 0.511 nan 8.230 nan 0.000 0.639 246 M N 2.705 122.313 119.600 0.013 0.000 2.233 246 M HA 0.317 4.168 4.480 -1.049 0.000 0.355 246 M C 0.521 176.844 176.300 0.039 0.000 1.191 246 M CA 0.291 55.607 55.300 0.027 0.000 1.101 246 M CB 1.178 33.793 32.600 0.026 0.000 1.592 246 M HN 1.013 nan 8.290 nan 0.000 0.461 247 S N 4.515 120.249 115.700 0.056 0.000 2.576 247 S HA 0.267 4.108 4.470 -1.049 0.000 0.276 247 S C -1.976 172.687 174.600 0.106 0.000 1.339 247 S CA -1.204 57.043 58.200 0.078 0.000 1.039 247 S CB 0.764 64.029 63.200 0.108 0.000 0.902 247 S HN 0.612 nan 8.310 nan 0.000 0.516 248 P HA -0.055 nan 4.420 nan 0.000 0.216 248 P C 1.106 178.530 177.300 0.205 0.000 1.150 248 P CA 0.790 63.978 63.100 0.147 0.000 0.837 248 P CB -0.033 31.748 31.700 0.135 0.000 0.786 249 F N 0.854 120.838 119.950 0.057 0.000 2.134 249 F HA -0.173 4.299 4.527 -0.091 0.000 0.299 249 F C 1.729 177.625 175.800 0.160 0.000 1.097 249 F CA 1.571 59.623 58.000 0.086 0.000 1.264 249 F CB -0.942 38.069 39.000 0.018 0.000 1.001 249 F HN -0.174 nan 8.300 nan 0.000 0.479 250 N N 0.504 119.237 118.700 0.054 0.000 2.166 250 N HA -0.115 3.995 4.740 -1.049 0.000 0.186 250 N C 1.964 177.447 175.510 -0.045 0.000 1.019 250 N CA 1.438 54.459 53.050 -0.048 0.000 0.856 250 N CB -0.706 37.802 38.487 0.034 0.000 0.993 250 N HN 0.392 nan 8.380 nan 0.000 0.426 251 A N -0.601 122.237 122.820 0.031 0.000 1.902 251 A HA -0.148 3.542 4.320 -1.049 0.000 0.217 251 A C 2.146 179.751 177.584 0.036 0.000 1.181 251 A CA 1.207 53.267 52.037 0.038 0.000 0.623 251 A CB -1.130 17.918 19.000 0.080 0.000 0.818 251 A HN 0.555 nan 8.150 nan 0.000 0.443 252 W N 0.562 121.785 121.300 -0.128 0.000 2.381 252 W HA -0.108 3.955 4.660 -0.996 0.000 0.301 252 W C 1.773 178.153 176.519 -0.232 0.000 1.205 252 W CA 1.760 59.017 57.345 -0.147 0.000 1.285 252 W CB -0.247 29.140 29.460 -0.121 0.000 1.133 252 W HN 0.244 nan 8.180 nan 0.000 0.521 253 L N -0.298 120.793 121.223 -0.220 0.000 2.083 253 L HA -0.237 3.474 4.340 -1.049 0.000 0.209 253 L C 2.371 179.038 176.870 -0.338 0.000 1.083 253 L CA 1.815 56.422 54.840 -0.389 0.000 0.752 253 L CB -1.228 40.602 42.059 -0.381 0.000 0.899 253 L HN -0.070 nan 8.230 nan 0.000 0.433 254 T N 0.107 114.529 114.554 -0.220 0.000 2.777 254 T HA -0.129 3.591 4.350 -1.049 0.000 0.266 254 T C 1.991 176.576 174.700 -0.192 0.000 1.040 254 T CA 0.996 63.000 62.100 -0.160 0.000 1.141 254 T CB -0.210 68.605 68.868 -0.089 0.000 0.868 254 T HN 0.169 nan 8.240 nan 0.000 0.444 255 L N 0.548 121.635 121.223 -0.226 0.000 2.042 255 L HA -0.139 3.572 4.340 -1.049 0.000 0.210 255 L C 2.911 179.580 176.870 -0.335 0.000 1.076 255 L CA 1.472 56.165 54.840 -0.245 0.000 0.749 255 L CB -0.440 41.470 42.059 -0.249 0.000 0.893 255 L HN 0.165 nan 8.230 nan 0.000 0.432 256 R N -0.041 120.150 120.500 -0.515 0.000 2.073 256 R HA -0.141 3.569 4.340 -1.049 0.000 0.234 256 R C 2.249 178.317 176.300 -0.388 0.000 1.134 256 R CA 1.508 57.278 56.100 -0.550 0.000 0.952 256 R CB -0.506 29.309 30.300 -0.808 0.000 0.850 256 R HN 0.409 nan 8.270 nan 0.000 0.433 257 G N -0.071 108.517 108.800 -0.352 0.000 2.422 257 G HA2 -0.231 3.099 3.960 -1.049 0.000 0.218 257 G HA3 -0.231 3.099 3.960 -1.049 0.000 0.218 257 G C 1.311 176.180 174.900 -0.051 0.000 1.146 257 G CA 0.696 45.670 45.100 -0.209 0.000 0.769 257 G HN 0.302 nan 8.290 nan 0.000 0.547 258 V N 0.393 120.250 119.914 -0.094 0.000 2.970 258 V HA -0.008 3.483 4.120 -1.049 0.000 0.260 258 V C 2.603 178.649 176.094 -0.080 0.000 1.100 258 V CA 1.433 63.696 62.300 -0.062 0.000 1.122 258 V CB -0.302 31.477 31.823 -0.074 0.000 0.721 258 V HN 0.180 nan 8.190 nan 0.000 0.483 259 K N 0.783 121.111 120.400 -0.120 0.000 2.127 259 K HA -0.156 3.534 4.320 -1.049 0.000 0.208 259 K C 1.799 178.347 176.600 -0.086 0.000 1.047 259 K CA 2.031 58.244 56.287 -0.124 0.000 0.927 259 K CB -0.881 31.524 32.500 -0.157 0.000 0.716 259 K HN 0.742 nan 8.250 nan 0.000 0.450 260 T N -1.358 113.166 114.554 -0.050 0.000 3.145 260 T HA 0.117 3.838 4.350 -1.049 0.000 0.255 260 T C 1.535 176.203 174.700 -0.052 0.000 1.039 260 T CA -0.269 61.809 62.100 -0.037 0.000 0.928 260 T CB 0.054 68.927 68.868 0.008 0.000 1.029 260 T HN -0.057 nan 8.240 nan 0.000 0.554 261 L N 2.371 123.562 121.223 -0.053 0.000 2.013 261 L HA 0.138 3.848 4.340 -1.049 0.000 0.212 261 L C 2.425 179.139 176.870 -0.261 0.000 1.073 261 L CA 2.298 57.096 54.840 -0.070 0.000 0.753 261 L CB -1.126 40.925 42.059 -0.013 0.000 0.890 261 L HN 0.380 nan 8.230 nan 0.000 0.432 262 G N 0.120 108.720 108.800 -0.334 0.000 2.433 262 G HA2 -0.267 3.064 3.960 -1.049 0.000 0.216 262 G HA3 -0.267 3.064 3.960 -1.049 0.000 0.216 262 G C 1.549 176.136 174.900 -0.522 0.000 1.186 262 G CA 1.189 45.845 45.100 -0.740 0.000 0.779 262 G HN 0.670 nan 8.290 nan 0.000 0.543 263 I N -1.674 118.756 120.570 -0.234 0.000 2.394 263 I HA 0.032 3.573 4.170 -1.049 0.000 0.251 263 I C 2.703 178.726 176.117 -0.157 0.000 1.136 263 I CA 0.922 62.133 61.300 -0.148 0.000 1.425 263 I CB -0.307 37.641 38.000 -0.087 0.000 1.079 263 I HN -0.006 nan 8.210 nan 0.000 0.425 264 R N 0.455 120.862 120.500 -0.154 0.000 2.062 264 R HA -0.037 3.674 4.340 -1.049 0.000 0.231 264 R C 2.393 178.649 176.300 -0.073 0.000 1.136 264 R CA 1.549 57.563 56.100 -0.143 0.000 0.948 264 R CB -0.325 29.960 30.300 -0.025 0.000 0.845 264 R HN 0.308 nan 8.270 nan 0.000 0.430 265 M N 0.876 120.432 119.600 -0.074 0.000 2.108 265 M HA -0.142 3.708 4.480 -1.049 0.000 0.261 265 M C 1.915 178.225 176.300 0.017 0.000 1.066 265 M CA 1.528 56.815 55.300 -0.021 0.000 1.107 265 M CB -0.821 31.703 32.600 -0.126 0.000 1.356 265 M HN 0.063 nan 8.290 nan 0.000 0.406 266 E N -0.170 119.998 120.200 -0.053 0.000 2.058 266 E HA -0.217 3.504 4.350 -1.049 0.000 0.194 266 E C 2.176 178.788 176.600 0.021 0.000 0.997 266 E CA 1.268 57.691 56.400 0.039 0.000 0.801 266 E CB -0.380 29.337 29.700 0.028 0.000 0.746 266 E HN 0.332 nan 8.360 nan 0.000 0.450 267 R N 0.355 120.826 120.500 -0.048 0.000 2.073 267 R HA -0.083 3.628 4.340 -1.049 0.000 0.229 267 R C 2.280 178.558 176.300 -0.037 0.000 1.120 267 R CA 1.323 57.380 56.100 -0.072 0.000 0.967 267 R CB -0.552 29.660 30.300 -0.147 0.000 0.862 267 R HN 0.265 nan 8.270 nan 0.000 0.436 268 H N -0.714 118.365 119.070 0.015 0.000 2.319 268 H HA -0.165 3.761 4.556 -1.051 0.000 0.297 268 H C 2.084 177.448 175.328 0.060 0.000 1.097 268 H CA 1.982 58.059 56.048 0.048 0.000 1.285 268 H CB -0.490 29.318 29.762 0.076 0.000 1.368 268 H HN 0.289 nan 8.280 nan 0.000 0.495 269 C N 0.321 119.738 119.300 0.195 0.000 2.475 269 C HA -0.042 3.789 4.460 -1.049 0.000 0.279 269 C C 2.741 177.823 174.990 0.154 0.000 1.322 269 C CA 0.526 59.657 59.018 0.188 0.000 1.734 269 C CB -0.394 27.441 27.740 0.159 0.000 2.005 269 C HN 0.635 nan 8.230 nan 0.000 0.495 270 E N 1.511 121.771 120.200 0.101 0.000 2.051 270 E HA -0.213 3.508 4.350 -1.049 0.000 0.192 270 E C 1.725 178.354 176.600 0.048 0.000 0.991 270 E CA 1.412 57.853 56.400 0.069 0.000 0.799 270 E CB -0.114 29.610 29.700 0.041 0.000 0.748 270 E HN 0.531 nan 8.360 nan 0.000 0.449 271 N N 0.616 119.339 118.700 0.038 0.000 2.084 271 N HA -0.143 3.967 4.740 -1.049 0.000 0.190 271 N C 1.667 177.174 175.510 -0.006 0.000 1.030 271 N CA 1.483 54.541 53.050 0.014 0.000 0.849 271 N CB -0.596 37.902 38.487 0.018 0.000 1.012 271 N HN 0.287 nan 8.380 nan 0.000 0.423 272 A N 0.855 123.680 122.820 0.008 0.000 1.902 272 A HA -0.089 3.602 4.320 -1.049 0.000 0.217 272 A C 2.211 179.601 177.584 -0.324 0.000 1.181 272 A CA 0.994 52.953 52.037 -0.131 0.000 0.623 272 A CB -0.730 18.244 19.000 -0.043 0.000 0.818 272 A HN 0.241 nan 8.150 nan 0.000 0.443 273 L N -0.102 121.059 121.223 -0.102 0.000 2.046 273 L HA -0.143 3.568 4.340 -1.049 0.000 0.208 273 L C 2.211 179.061 176.870 -0.034 0.000 1.077 273 L CA 2.253 57.085 54.840 -0.013 0.000 0.747 273 L CB -0.552 41.611 42.059 0.174 0.000 0.896 273 L HN 0.358 nan 8.230 nan 0.000 0.432 274 K N -0.520 119.872 120.400 -0.014 0.000 2.026 274 K HA -0.146 3.544 4.320 -1.049 0.000 0.208 274 K C 2.087 178.690 176.600 0.006 0.000 1.048 274 K CA 1.970 58.258 56.287 0.002 0.000 0.929 274 K CB -0.330 32.166 32.500 -0.006 0.000 0.713 274 K HN 0.345 nan 8.250 nan 0.000 0.439 275 I N 0.943 121.491 120.570 -0.036 0.000 2.252 275 I HA -0.254 3.286 4.170 -1.049 0.000 0.245 275 I C 2.494 178.610 176.117 -0.001 0.000 1.102 275 I CA 0.976 62.278 61.300 0.003 0.000 1.385 275 I CB -0.341 37.635 38.000 -0.040 0.000 1.064 275 I HN 0.152 nan 8.210 nan 0.000 0.414 276 A N 0.934 123.663 122.820 -0.151 0.000 1.908 276 A HA -0.218 3.473 4.320 -1.049 0.000 0.218 276 A C 2.403 179.957 177.584 -0.051 0.000 1.181 276 A CA 1.604 53.544 52.037 -0.161 0.000 0.627 276 A CB -0.569 18.220 19.000 -0.351 0.000 0.818 276 A HN 0.317 nan 8.150 nan 0.000 0.445 277 R N -1.890 118.608 120.500 -0.004 0.000 2.092 277 R HA -0.089 3.621 4.340 -1.049 0.000 0.231 277 R C 2.024 178.341 176.300 0.029 0.000 1.119 277 R CA 1.477 57.590 56.100 0.021 0.000 0.970 277 R CB -0.525 29.800 30.300 0.042 0.000 0.864 277 R HN 0.639 nan 8.270 nan 0.000 0.440 278 F N 1.701 121.613 119.950 -0.063 0.000 2.095 278 F HA -0.188 3.710 4.527 -1.049 0.000 0.298 278 F C 1.782 177.550 175.800 -0.054 0.000 1.104 278 F CA 1.491 59.459 58.000 -0.053 0.000 1.232 278 F CB -0.365 38.600 39.000 -0.059 0.000 0.987 278 F HN -0.113 nan 8.300 nan 0.000 0.475 279 L N 0.233 121.212 121.223 -0.406 0.000 2.083 279 L HA -0.204 3.507 4.340 -1.049 0.000 0.209 279 L C 2.547 179.212 176.870 -0.341 0.000 1.083 279 L CA 1.896 56.403 54.840 -0.555 0.000 0.752 279 L CB -0.863 40.922 42.059 -0.456 0.000 0.899 279 L HN 0.273 nan 8.230 nan 0.000 0.433 280 E N 0.151 120.230 120.200 -0.202 0.000 2.268 280 E HA -0.160 3.560 4.350 -1.049 0.000 0.195 280 E C 1.948 178.471 176.600 -0.129 0.000 0.995 280 E CA 0.900 57.222 56.400 -0.130 0.000 0.836 280 E CB 0.005 29.661 29.700 -0.073 0.000 0.763 280 E HN 0.471 nan 8.360 nan 0.000 0.491 281 G N -0.768 107.934 108.800 -0.164 0.000 3.042 281 G HA2 -0.099 3.231 3.960 -1.049 0.000 0.212 281 G HA3 -0.099 3.231 3.960 -1.049 0.000 0.212 281 G C 0.246 175.035 174.900 -0.186 0.000 1.166 281 G CA -0.279 44.735 45.100 -0.143 0.000 0.767 281 G HN 0.191 nan 8.290 nan 0.000 0.546 282 H N 1.518 120.383 119.070 -0.343 0.000 2.604 282 H HA 0.249 4.176 4.556 -1.049 0.000 0.306 282 H C -1.529 173.682 175.328 -0.196 0.000 1.075 282 H CA -1.948 53.898 56.048 -0.336 0.000 1.357 282 H CB 2.430 31.858 29.762 -0.556 0.000 1.426 282 H HN -0.010 nan 8.280 nan 0.000 0.470 283 P HA -0.037 nan 4.420 nan 0.000 0.230 283 P C 0.796 178.160 177.300 0.108 0.000 1.158 283 P CA 0.535 63.640 63.100 0.008 0.000 0.769 283 P CB 0.502 32.165 31.700 -0.062 0.000 0.807 284 S N -0.643 115.246 115.700 0.315 0.000 2.575 284 S HA 0.129 3.970 4.470 -1.049 0.000 0.215 284 S C 0.854 175.474 174.600 0.033 0.000 0.966 284 S CA 0.081 58.368 58.200 0.145 0.000 0.911 284 S CB -0.064 63.220 63.200 0.141 0.000 0.780 284 S HN 0.024 nan 8.310 nan 0.000 0.514 285 I N 2.892 123.475 120.570 0.021 0.000 2.354 285 I HA 0.182 3.723 4.170 -1.049 0.000 0.286 285 I C 1.622 177.742 176.117 0.005 0.000 1.007 285 I CA -0.149 61.145 61.300 -0.009 0.000 1.167 285 I CB 0.770 38.701 38.000 -0.116 0.000 1.320 285 I HN 0.131 nan 8.210 nan 0.000 0.458 286 T N 4.127 118.697 114.554 0.026 0.000 2.857 286 T HA 0.119 3.840 4.350 -1.049 0.000 0.266 286 T C 0.967 175.649 174.700 -0.031 0.000 1.048 286 T CA 0.626 62.729 62.100 0.006 0.000 1.139 286 T CB 0.291 69.172 68.868 0.022 0.000 0.874 286 T HN 0.394 nan 8.240 nan 0.000 0.455 287 R N 0.130 120.606 120.500 -0.041 0.000 2.698 287 R HA 0.713 4.423 4.340 -1.049 0.000 0.275 287 R C -1.834 174.335 176.300 -0.218 0.000 1.001 287 R CA -0.735 55.247 56.100 -0.197 0.000 0.896 287 R CB 2.444 32.563 30.300 -0.300 0.000 1.218 287 R HN 0.149 nan 8.270 nan 0.000 0.462 288 V N 2.954 122.661 119.914 -0.345 0.000 2.525 288 V HA 0.430 3.920 4.120 -1.049 0.000 0.299 288 V C -1.253 174.669 176.094 -0.287 0.000 1.034 288 V CA -0.889 61.308 62.300 -0.172 0.000 0.863 288 V CB 1.679 33.474 31.823 -0.047 0.000 0.999 288 V HN 0.577 nan 8.190 nan 0.000 0.423 289 Y N 4.925 125.356 120.300 0.218 0.000 2.434 289 Y HA 0.680 4.600 4.550 -1.049 0.000 0.341 289 Y C -0.563 175.566 175.900 0.381 0.000 0.965 289 Y CA -0.530 57.708 58.100 0.231 0.000 1.205 289 Y CB 1.120 39.680 38.460 0.166 0.000 1.121 289 Y HN 0.659 nan 8.280 nan 0.000 0.507 290 Y N 5.470 125.983 120.300 0.354 0.000 2.390 290 Y HA 0.351 4.271 4.550 -1.050 0.000 0.324 290 Y C -2.551 173.544 175.900 0.326 0.000 1.151 290 Y CA -3.077 55.205 58.100 0.303 0.000 1.053 290 Y CB 2.344 40.925 38.460 0.201 0.000 1.277 290 Y HN 0.244 nan 8.280 nan 0.000 0.432 291 P HA -0.023 nan 4.420 nan 0.000 0.223 291 P C 1.237 178.391 177.300 -0.243 0.000 1.144 291 P CA 1.935 64.787 63.100 -0.415 0.000 0.783 291 P CB 0.310 31.722 31.700 -0.479 0.000 0.771 292 G N -1.250 107.266 108.800 -0.474 0.000 2.813 292 G HA2 0.017 3.347 3.960 -1.049 0.000 0.209 292 G HA3 0.017 3.347 3.960 -1.049 0.000 0.209 292 G C 0.349 175.424 174.900 0.292 0.000 1.150 292 G CA -0.033 45.088 45.100 0.035 0.000 0.785 292 G HN 0.221 nan 8.290 nan 0.000 0.535 293 L N 1.545 122.927 121.223 0.265 0.000 2.292 293 L HA 0.196 3.906 4.340 -1.049 0.000 0.284 293 L C 1.874 178.659 176.870 -0.142 0.000 1.065 293 L CA -0.427 54.482 54.840 0.115 0.000 0.806 293 L CB 1.806 43.961 42.059 0.160 0.000 1.175 293 L HN 0.183 nan 8.230 nan 0.000 0.431 294 S N -0.426 114.998 115.700 -0.461 0.000 2.469 294 S HA -0.148 3.693 4.470 -1.049 0.000 0.238 294 S C 1.617 175.984 174.600 -0.388 0.000 0.998 294 S CA 0.892 58.524 58.200 -0.948 0.000 0.957 294 S CB -0.249 62.546 63.200 -0.674 0.000 0.764 294 S HN 0.792 nan 8.310 nan 0.000 0.514 295 S N 0.244 115.856 115.700 -0.148 0.000 2.603 295 S HA 0.045 3.886 4.470 -1.049 0.000 0.220 295 S C 0.680 175.310 174.600 0.050 0.000 0.967 295 S CA -0.480 57.694 58.200 -0.043 0.000 0.920 295 S CB -0.867 62.306 63.200 -0.046 0.000 0.773 295 S HN 0.679 nan 8.310 nan 0.000 0.529 296 H N 3.619 122.707 119.070 0.030 0.000 3.070 296 H HA 0.121 4.048 4.556 -1.049 0.000 0.313 296 H C -1.838 173.565 175.328 0.126 0.000 0.997 296 H CA -0.937 55.182 56.048 0.119 0.000 1.438 296 H CB 1.039 30.911 29.762 0.184 0.000 1.455 296 H HN 0.078 nan 8.280 nan 0.000 0.575 297 P HA -0.126 nan 4.420 nan 0.000 0.218 297 P C 0.160 177.597 177.300 0.228 0.000 1.146 297 P CA 1.548 64.709 63.100 0.101 0.000 0.813 297 P CB 0.261 31.958 31.700 -0.005 0.000 0.778 298 Q N -2.929 117.155 119.800 0.473 0.000 2.182 298 Q HA 0.120 3.831 4.340 -1.049 0.000 0.270 298 Q C 0.708 176.825 176.000 0.195 0.000 0.861 298 Q CA -0.435 55.542 55.803 0.290 0.000 1.098 298 Q CB -0.163 28.715 28.738 0.234 0.000 1.188 298 Q HN 0.165 nan 8.270 nan 0.000 0.464 299 Y N 1.962 122.341 120.300 0.131 0.000 2.081 299 Y HA -0.317 3.604 4.550 -1.049 0.000 0.280 299 Y C 1.894 177.769 175.900 -0.043 0.000 1.163 299 Y CA 2.029 60.126 58.100 -0.006 0.000 1.135 299 Y CB 0.427 38.916 38.460 0.047 0.000 0.970 299 Y HN 0.155 nan 8.280 nan 0.000 0.498 300 E N -0.029 120.146 120.200 -0.043 0.000 2.077 300 E HA -0.192 3.529 4.350 -1.049 0.000 0.193 300 E C 2.244 178.744 176.600 -0.165 0.000 0.989 300 E CA 1.206 57.520 56.400 -0.143 0.000 0.800 300 E CB -0.824 28.876 29.700 0.001 0.000 0.746 300 E HN 0.515 nan 8.360 nan 0.000 0.452 301 L N 1.036 122.199 121.223 -0.100 0.000 2.012 301 L HA -0.080 3.631 4.340 -1.049 0.000 0.210 301 L C 2.176 178.950 176.870 -0.158 0.000 1.073 301 L CA 2.461 57.242 54.840 -0.098 0.000 0.748 301 L CB -1.082 40.947 42.059 -0.049 0.000 0.891 301 L HN 0.128 nan 8.230 nan 0.000 0.431 302 G N -1.336 107.330 108.800 -0.224 0.000 2.440 302 G HA2 -0.266 3.064 3.960 -1.049 0.000 0.218 302 G HA3 -0.266 3.064 3.960 -1.049 0.000 0.218 302 G C 1.408 176.131 174.900 -0.296 0.000 1.154 302 G CA 0.675 45.608 45.100 -0.279 0.000 0.767 302 G HN 0.497 nan 8.290 nan 0.000 0.552 303 Q N 0.077 119.649 119.800 -0.381 0.000 2.167 303 Q HA 0.019 3.729 4.340 -1.049 0.000 0.202 303 Q C 2.681 178.557 176.000 -0.207 0.000 0.970 303 Q CA 0.756 56.360 55.803 -0.332 0.000 0.855 303 Q CB -0.176 28.317 28.738 -0.409 0.000 0.911 303 Q HN 0.511 nan 8.270 nan 0.000 0.438 304 R N 0.032 120.427 120.500 -0.174 0.000 2.127 304 R HA -0.035 3.675 4.340 -1.049 0.000 0.217 304 R C 2.144 178.373 176.300 -0.119 0.000 1.074 304 R CA 0.892 56.917 56.100 -0.125 0.000 0.991 304 R CB 0.047 30.288 30.300 -0.098 0.000 0.895 304 R HN 0.266 nan 8.270 nan 0.000 0.450 305 Q N -0.201 119.523 119.800 -0.128 0.000 2.373 305 Q HA 0.145 3.856 4.340 -1.049 0.000 0.210 305 Q C -0.010 175.917 176.000 -0.120 0.000 0.913 305 Q CA 0.400 56.136 55.803 -0.111 0.000 0.911 305 Q CB 0.628 29.305 28.738 -0.102 0.000 1.040 305 Q HN 0.104 nan 8.270 nan 0.000 0.521 306 M N 0.077 119.592 119.600 -0.142 0.000 2.393 306 M HA 0.204 4.054 4.480 -1.049 0.000 0.316 306 M C 0.615 176.822 176.300 -0.155 0.000 1.087 306 M CA -0.430 54.785 55.300 -0.141 0.000 0.937 306 M CB 2.152 34.669 32.600 -0.138 0.000 1.668 306 M HN 0.062 nan 8.290 nan 0.000 0.438 307 S N 3.125 118.725 115.700 -0.168 0.000 2.461 307 S HA 0.235 4.076 4.470 -1.049 0.000 0.228 307 S C 0.385 174.906 174.600 -0.132 0.000 1.005 307 S CA 0.272 58.363 58.200 -0.182 0.000 0.942 307 S CB 0.026 63.058 63.200 -0.280 0.000 0.776 307 S HN 0.658 nan 8.310 nan 0.000 0.514 308 L N 0.615 121.776 121.223 -0.103 0.000 2.424 308 L HA 0.433 4.143 4.340 -1.049 0.000 0.258 308 L C -2.280 174.547 176.870 -0.071 0.000 0.995 308 L CA -2.207 52.606 54.840 -0.046 0.000 0.821 308 L CB 2.624 44.698 42.059 0.025 0.000 1.383 308 L HN -0.221 nan 8.230 nan 0.000 0.410 309 P HA 0.098 nan 4.420 nan 0.000 0.245 309 P C 0.484 177.682 177.300 -0.170 0.000 1.212 309 P CA 0.626 63.594 63.100 -0.220 0.000 0.774 309 P CB 0.592 32.068 31.700 -0.373 0.000 0.999 310 G N -0.565 108.242 108.800 0.012 0.000 2.661 310 G HA2 0.029 3.360 3.960 -1.049 0.000 0.685 310 G HA3 0.029 3.360 3.960 -1.049 0.000 0.685 310 G C 0.476 175.513 174.900 0.228 0.000 1.298 310 G CA -0.543 44.593 45.100 0.060 0.000 0.855 310 G HN 0.215 nan 8.290 nan 0.000 0.560 311 G N -0.987 107.897 108.800 0.139 0.000 3.233 311 G HA2 0.516 3.846 3.960 -1.049 0.000 0.234 311 G HA3 0.516 3.846 3.960 -1.049 0.000 0.234 311 G C 0.524 175.556 174.900 0.220 0.000 1.137 311 G CA 0.228 45.454 45.100 0.209 0.000 0.763 311 G HN 0.756 nan 8.290 nan 0.000 0.549 312 I N 1.154 121.878 120.570 0.257 0.000 2.441 312 I HA 0.497 4.038 4.170 -1.049 0.000 0.295 312 I C -0.652 175.674 176.117 0.349 0.000 0.994 312 I CA -0.818 60.603 61.300 0.202 0.000 1.144 312 I CB 2.144 40.177 38.000 0.055 0.000 1.314 312 I HN -0.152 nan 8.210 nan 0.000 0.445 313 I N 4.524 125.262 120.570 0.279 0.000 2.647 313 I HA 0.378 3.919 4.170 -1.049 0.000 0.295 313 I C -0.305 176.025 176.117 0.355 0.000 1.078 313 I CA -0.404 61.102 61.300 0.343 0.000 1.048 313 I CB 2.370 40.489 38.000 0.199 0.000 1.239 313 I HN 0.589 nan 8.210 nan 0.000 0.421 314 S N 4.902 120.850 115.700 0.412 0.000 2.568 314 S HA 0.904 4.745 4.470 -1.049 0.000 0.302 314 S C -0.799 174.117 174.600 0.527 0.000 1.082 314 S CA -0.604 57.811 58.200 0.358 0.000 1.009 314 S CB 2.022 65.369 63.200 0.245 0.000 1.069 314 S HN 0.565 nan 8.310 nan 0.000 0.500 315 F N -1.449 118.650 119.950 0.249 0.000 2.693 315 F HA 0.739 4.636 4.527 -1.050 0.000 0.309 315 F C -1.016 174.873 175.800 0.147 0.000 1.129 315 F CA -1.008 57.092 58.000 0.166 0.000 0.948 315 F CB 1.331 40.360 39.000 0.048 0.000 1.315 315 F HN 0.711 nan 8.300 nan 0.000 0.447 316 E N 2.762 123.109 120.200 0.245 0.000 2.158 316 E HA 0.505 4.226 4.350 -1.049 0.000 0.271 316 E C -1.507 175.188 176.600 0.157 0.000 0.911 316 E CA -0.900 55.575 56.400 0.125 0.000 0.767 316 E CB 1.992 31.778 29.700 0.143 0.000 1.120 316 E HN 0.807 nan 8.360 nan 0.000 0.405 317 I N 3.369 123.992 120.570 0.087 0.000 2.440 317 I HA 0.426 3.967 4.170 -1.049 0.000 0.294 317 I C -0.032 176.106 176.117 0.035 0.000 0.995 317 I CA -0.478 60.873 61.300 0.085 0.000 1.306 317 I CB 1.058 39.092 38.000 0.058 0.000 1.407 317 I HN 0.730 nan 8.210 nan 0.000 0.501 318 A N 4.715 127.552 122.820 0.028 0.000 2.498 318 A HA 0.443 4.134 4.320 -1.049 0.000 0.239 318 A C 1.045 178.634 177.584 0.008 0.000 1.068 318 A CA 0.602 52.650 52.037 0.019 0.000 0.766 318 A CB -0.185 18.828 19.000 0.021 0.000 1.003 318 A HN 1.560 nan 8.150 nan 0.000 0.497 319 G N 0.729 109.535 108.800 0.009 0.000 2.163 319 G HA2 0.251 3.581 3.960 -1.049 0.000 0.213 319 G HA3 0.251 3.581 3.960 -1.049 0.000 0.213 319 G C 1.665 176.567 174.900 0.004 0.000 0.991 319 G CA 0.583 45.685 45.100 0.004 0.000 0.653 319 G HN 2.975 nan 8.290 nan 0.000 0.518 320 G N -0.459 108.348 108.800 0.011 0.000 2.566 320 G HA2 -0.098 3.232 3.960 -1.049 0.000 0.280 320 G HA3 -0.098 3.232 3.960 -1.049 0.000 0.280 320 G C 1.084 176.007 174.900 0.038 0.000 1.225 320 G CA 0.886 46.002 45.100 0.027 0.000 0.966 320 G HN 1.533 nan 8.290 nan 0.000 0.560 321 L N 0.476 121.740 121.223 0.069 0.000 2.012 321 L HA 0.002 3.713 4.340 -1.049 0.000 0.210 321 L C 2.832 179.753 176.870 0.085 0.000 1.073 321 L CA 3.221 58.141 54.840 0.133 0.000 0.748 321 L CB -0.602 41.515 42.059 0.097 0.000 0.891 321 L HN 0.629 nan 8.230 nan 0.000 0.431 322 E N -0.304 119.916 120.200 0.033 0.000 2.150 322 E HA -0.113 3.608 4.350 -1.049 0.000 0.193 322 E C 2.206 178.785 176.600 -0.035 0.000 0.985 322 E CA 1.159 57.564 56.400 0.008 0.000 0.814 322 E CB -0.475 29.230 29.700 0.008 0.000 0.752 322 E HN 0.626 nan 8.360 nan 0.000 0.466 323 A N 0.941 123.733 122.820 -0.048 0.000 1.898 323 A HA -0.035 3.655 4.320 -1.049 0.000 0.216 323 A C 2.474 179.962 177.584 -0.160 0.000 1.181 323 A CA 1.764 53.757 52.037 -0.072 0.000 0.620 323 A CB -0.990 17.982 19.000 -0.046 0.000 0.819 323 A HN 0.328 nan 8.150 nan 0.000 0.442 324 G N -0.409 108.215 108.800 -0.294 0.000 2.418 324 G HA2 -0.222 3.109 3.960 -1.049 0.000 0.217 324 G HA3 -0.222 3.109 3.960 -1.049 0.000 0.217 324 G C 1.778 176.267 174.900 -0.685 0.000 1.158 324 G CA 0.911 45.572 45.100 -0.731 0.000 0.771 324 G HN 0.571 nan 8.290 nan 0.000 0.545 325 R N -0.030 120.249 120.500 -0.367 0.000 2.073 325 R HA 0.025 3.736 4.340 -1.049 0.000 0.234 325 R C 2.809 179.070 176.300 -0.065 0.000 1.134 325 R CA 1.187 57.241 56.100 -0.077 0.000 0.952 325 R CB -0.300 30.027 30.300 0.046 0.000 0.850 325 R HN 0.247 nan 8.270 nan 0.000 0.433 326 R N 0.092 120.551 120.500 -0.069 0.000 2.096 326 R HA -0.081 3.630 4.340 -1.049 0.000 0.235 326 R C 2.381 178.654 176.300 -0.045 0.000 1.127 326 R CA 1.254 57.328 56.100 -0.044 0.000 0.968 326 R CB -0.246 30.031 30.300 -0.039 0.000 0.861 326 R HN 0.211 nan 8.270 nan 0.000 0.440 327 M N 1.302 120.860 119.600 -0.071 0.000 2.077 327 M HA -0.126 3.724 4.480 -1.049 0.000 0.261 327 M C 2.256 178.550 176.300 -0.009 0.000 1.070 327 M CA 1.818 57.096 55.300 -0.037 0.000 1.125 327 M CB -0.318 32.260 32.600 -0.038 0.000 1.339 327 M HN 0.193 nan 8.290 nan 0.000 0.409 328 I N -1.609 118.943 120.570 -0.029 0.000 2.493 328 I HA -0.198 3.342 4.170 -1.049 0.000 0.254 328 I C 1.190 177.322 176.117 0.025 0.000 1.160 328 I CA 1.399 62.708 61.300 0.015 0.000 1.445 328 I CB -0.910 37.109 38.000 0.031 0.000 1.086 328 I HN 0.180 nan 8.210 nan 0.000 0.433 329 N N 1.021 119.729 118.700 0.013 0.000 2.515 329 N HA -0.006 4.105 4.740 -1.049 0.000 0.185 329 N C 1.429 176.952 175.510 0.021 0.000 1.109 329 N CA 0.783 53.844 53.050 0.019 0.000 0.903 329 N CB 0.205 38.700 38.487 0.013 0.000 0.969 329 N HN 0.400 nan 8.380 nan 0.000 0.450 330 S N -0.479 115.233 115.700 0.020 0.000 2.512 330 S HA 0.106 3.947 4.470 -1.049 0.000 0.216 330 S C 0.752 175.392 174.600 0.068 0.000 1.006 330 S CA -0.455 57.761 58.200 0.026 0.000 0.915 330 S CB 0.575 63.765 63.200 -0.016 0.000 0.824 330 S HN 0.187 nan 8.310 nan 0.000 0.497 331 V N 1.213 121.167 119.914 0.066 0.000 2.924 331 V HA 0.439 3.929 4.120 -1.049 0.000 0.305 331 V C 0.399 176.535 176.094 0.071 0.000 1.073 331 V CA -0.017 62.331 62.300 0.081 0.000 1.098 331 V CB 1.171 33.037 31.823 0.072 0.000 1.000 331 V HN 0.336 nan 8.190 nan 0.000 0.484 332 E N 1.426 121.665 120.200 0.065 0.000 2.862 332 E HA 0.244 3.964 4.350 -1.049 0.000 0.204 332 E C 0.523 177.137 176.600 0.023 0.000 0.966 332 E CA -0.173 56.252 56.400 0.042 0.000 1.257 332 E CB 0.865 30.591 29.700 0.042 0.000 1.053 332 E HN 0.779 nan 8.360 nan 0.000 0.487 333 L N -0.074 121.162 121.223 0.021 0.000 2.519 333 L HA 0.414 4.124 4.340 -1.049 0.000 0.194 333 L C 0.185 177.066 176.870 0.019 0.000 1.072 333 L CA 0.576 55.422 54.840 0.010 0.000 0.845 333 L CB 0.139 42.195 42.059 -0.004 0.000 1.138 333 L HN 0.081 nan 8.230 nan 0.000 0.487 334 C N 1.836 121.154 119.300 0.029 0.000 2.634 334 C HA 0.218 4.049 4.460 -1.049 0.000 0.417 334 C C 0.565 175.577 174.990 0.037 0.000 1.334 334 C CA -0.589 58.452 59.018 0.038 0.000 1.829 334 C CB -1.404 26.370 27.740 0.058 0.000 2.665 334 C HN 0.281 nan 8.230 nan 0.000 0.614 335 L N 3.343 124.587 121.223 0.033 0.000 2.309 335 L HA 0.410 4.121 4.340 -1.049 0.000 0.282 335 L C -0.377 176.514 176.870 0.035 0.000 1.036 335 L CA -0.707 54.151 54.840 0.030 0.000 0.806 335 L CB 0.864 42.937 42.059 0.022 0.000 1.220 335 L HN 0.418 nan 8.230 nan 0.000 0.429 336 L N 3.579 124.824 121.223 0.035 0.000 2.325 336 L HA 0.589 4.300 4.340 -1.049 0.000 0.284 336 L C 0.219 177.109 176.870 0.033 0.000 1.089 336 L CA 0.654 55.517 54.840 0.039 0.000 0.836 336 L CB 0.478 42.561 42.059 0.040 0.000 1.184 336 L HN 0.741 nan 8.230 nan 0.000 0.444 337 A N 2.377 125.218 122.820 0.034 0.000 2.601 337 A HA 0.630 4.320 4.320 -1.049 0.000 0.291 337 A C 0.240 177.844 177.584 0.034 0.000 1.075 337 A CA -0.054 52.001 52.037 0.029 0.000 0.671 337 A CB 1.198 20.211 19.000 0.021 0.000 1.277 337 A HN 0.550 nan 8.150 nan 0.000 0.417 338 V N -1.663 118.274 119.914 0.038 0.000 3.621 338 V HA 0.323 3.814 4.120 -1.049 0.000 0.285 338 V C 0.833 176.964 176.094 0.062 0.000 1.346 338 V CA 1.152 63.484 62.300 0.054 0.000 1.104 338 V CB -0.254 31.605 31.823 0.059 0.000 0.913 338 V HN 0.851 nan 8.190 nan 0.000 0.432 339 S N 1.104 116.823 115.700 0.032 0.000 2.686 339 S HA 0.818 4.659 4.470 -1.049 0.000 0.270 339 S C -0.431 174.138 174.600 -0.052 0.000 1.194 339 S CA -0.052 58.152 58.200 0.006 0.000 0.990 339 S CB 1.220 64.413 63.200 -0.012 0.000 1.029 339 S HN 0.813 nan 8.310 nan 0.000 0.560 340 L N -2.264 118.877 121.223 -0.136 0.000 2.568 340 L HA 0.871 4.582 4.340 -1.049 0.000 0.257 340 L C 0.386 176.971 176.870 -0.476 0.000 1.024 340 L CA -0.059 54.618 54.840 -0.271 0.000 0.854 340 L CB 0.969 42.838 42.059 -0.317 0.000 1.460 340 L HN 0.861 nan 8.230 nan 0.000 0.409 341 G N -0.542 107.818 108.800 -0.734 0.000 2.141 341 G HA2 -0.190 3.140 3.960 -1.049 0.000 0.242 341 G HA3 -0.190 3.140 3.960 -1.049 0.000 0.242 341 G C -0.177 174.396 174.900 -0.545 0.000 0.982 341 G CA 0.315 44.663 45.100 -1.254 0.000 0.662 341 G HN 0.834 nan 8.290 nan 0.000 0.527 342 D N -0.450 119.782 120.400 -0.281 0.000 2.387 342 D HA 0.503 4.514 4.640 -1.049 0.000 0.251 342 D C 2.026 178.326 176.300 -0.000 0.000 1.141 342 D CA 0.494 54.422 54.000 -0.120 0.000 0.987 342 D CB 0.668 41.420 40.800 -0.080 0.000 1.116 342 D HN 0.223 nan 8.370 nan 0.000 0.491 343 T N -2.527 112.000 114.554 -0.045 0.000 2.995 343 T HA -0.042 3.679 4.350 -1.049 0.000 0.269 343 T C 0.500 175.202 174.700 0.004 0.000 1.091 343 T CA 0.473 62.555 62.100 -0.031 0.000 1.128 343 T CB -0.062 68.716 68.868 -0.151 0.000 0.891 343 T HN 0.194 nan 8.240 nan 0.000 0.492 344 E N 1.800 122.000 120.200 0.000 0.000 2.313 344 E HA 0.432 4.153 4.350 -1.049 0.000 0.272 344 E C -0.418 176.197 176.600 0.024 0.000 1.038 344 E CA -0.283 56.122 56.400 0.008 0.000 0.863 344 E CB 0.912 30.613 29.700 0.002 0.000 1.060 344 E HN 0.061 nan 8.360 nan 0.000 0.402 345 T N 3.107 117.679 114.554 0.029 0.000 2.834 345 T HA 0.244 3.965 4.350 -1.049 0.000 0.298 345 T C -0.141 174.578 174.700 0.031 0.000 0.966 345 T CA -0.076 62.047 62.100 0.039 0.000 1.141 345 T CB -0.068 68.824 68.868 0.040 0.000 0.905 345 T HN 0.181 nan 8.240 nan 0.000 0.535 346 L N 4.181 125.420 121.223 0.028 0.000 2.342 346 L HA 0.720 4.431 4.340 -1.049 0.000 0.271 346 L C -0.307 176.591 176.870 0.047 0.000 1.008 346 L CA -1.013 53.843 54.840 0.026 0.000 0.818 346 L CB 1.932 43.993 42.059 0.002 0.000 1.296 346 L HN 0.540 nan 8.230 nan 0.000 0.427 347 I N 2.040 122.643 120.570 0.055 0.000 2.686 347 I HA 0.409 3.949 4.170 -1.049 0.000 0.295 347 I C -1.423 174.731 176.117 0.061 0.000 1.114 347 I CA -0.179 61.164 61.300 0.072 0.000 1.038 347 I CB 2.341 40.397 38.000 0.093 0.000 1.238 347 I HN 0.828 nan 8.210 nan 0.000 0.420 348 Q N 5.659 125.495 119.800 0.059 0.000 2.462 348 Q HA 0.416 4.126 4.340 -1.049 0.000 0.285 348 Q C -1.650 174.404 176.000 0.089 0.000 1.035 348 Q CA -0.927 54.917 55.803 0.068 0.000 0.799 348 Q CB 2.018 30.791 28.738 0.058 0.000 1.452 348 Q HN 0.706 nan 8.270 nan 0.000 0.404 349 H N 1.873 120.931 119.070 -0.021 0.000 2.736 349 H HA 0.257 4.184 4.556 -1.049 0.000 0.271 349 H C -2.229 173.091 175.328 -0.014 0.000 1.184 349 H CA -2.297 53.725 56.048 -0.043 0.000 1.378 349 H CB 1.626 31.364 29.762 -0.039 0.000 1.428 349 H HN 0.497 nan 8.280 nan 0.000 0.500 350 P HA -0.150 nan 4.420 nan 0.000 0.216 350 P C 1.413 178.587 177.300 -0.211 0.000 1.150 350 P CA 1.806 64.844 63.100 -0.103 0.000 0.837 350 P CB 0.179 31.810 31.700 -0.115 0.000 0.786 351 A N -0.199 122.335 122.820 -0.476 0.000 2.024 351 A HA -0.173 3.518 4.320 -1.049 0.000 0.220 351 A C 2.228 179.615 177.584 -0.329 0.000 1.164 351 A CA 2.324 54.131 52.037 -0.383 0.000 0.643 351 A CB -1.268 17.520 19.000 -0.353 0.000 0.806 351 A HN 0.377 nan 8.150 nan 0.000 0.451 352 S N -2.669 112.742 115.700 -0.482 0.000 2.505 352 S HA 0.274 4.114 4.470 -1.049 0.000 0.216 352 S C 1.635 176.198 174.600 -0.061 0.000 1.018 352 S CA 0.551 58.661 58.200 -0.150 0.000 0.911 352 S CB -0.086 63.157 63.200 0.071 0.000 0.818 352 S HN 0.426 nan 8.310 nan 0.000 0.497 353 M N 1.405 120.959 119.600 -0.076 0.000 2.858 353 M HA 0.145 3.996 4.480 -1.049 0.000 0.255 353 M C 2.203 178.485 176.300 -0.030 0.000 1.336 353 M CA 1.469 56.757 55.300 -0.020 0.000 1.220 353 M CB 0.277 32.883 32.600 0.011 0.000 1.252 353 M HN 0.564 nan 8.290 nan 0.000 0.538 354 T N -4.182 110.358 114.554 -0.023 0.000 2.978 354 T HA 0.115 3.835 4.350 -1.049 0.000 0.248 354 T C 0.814 175.382 174.700 -0.220 0.000 1.018 354 T CA 0.314 62.362 62.100 -0.088 0.000 1.026 354 T CB -0.188 68.650 68.868 -0.050 0.000 1.032 354 T HN 0.265 nan 8.240 nan 0.000 0.485 355 H N 0.615 119.620 119.070 -0.109 0.000 2.486 355 H HA 0.571 4.498 4.556 -1.049 0.000 0.284 355 H C 1.940 177.207 175.328 -0.101 0.000 1.103 355 H CA 0.032 56.016 56.048 -0.108 0.000 1.089 355 H CB 0.533 30.221 29.762 -0.122 0.000 1.603 355 H HN 0.263 nan 8.280 nan 0.000 0.557 356 S N 1.284 116.973 115.700 -0.019 0.000 2.370 356 S HA -0.082 3.758 4.470 -1.049 0.000 0.226 356 S C -0.363 174.221 174.600 -0.026 0.000 1.033 356 S CA 1.222 59.404 58.200 -0.030 0.000 1.011 356 S CB -0.409 62.771 63.200 -0.033 0.000 0.852 356 S HN 0.369 nan 8.310 nan 0.000 0.457 357 P HA 0.110 nan 4.420 nan 0.000 0.222 357 P C -0.025 177.257 177.300 -0.030 0.000 1.153 357 P CA 0.285 63.363 63.100 -0.036 0.000 0.798 357 P CB -0.114 31.556 31.700 -0.050 0.000 0.796 358 V N 1.062 120.962 119.914 -0.023 0.000 2.655 358 V HA 0.189 3.679 4.120 -1.049 0.000 0.300 358 V C 0.928 177.015 176.094 -0.012 0.000 1.044 358 V CA -0.909 61.385 62.300 -0.011 0.000 1.095 358 V CB -0.167 31.675 31.823 0.031 0.000 0.952 358 V HN 0.130 nan 8.190 nan 0.000 0.485 359 A N 7.119 129.928 122.820 -0.018 0.000 2.548 359 A HA 0.241 3.932 4.320 -1.049 0.000 0.247 359 A C -0.940 176.630 177.584 -0.023 0.000 1.067 359 A CA -0.652 51.373 52.037 -0.019 0.000 0.757 359 A CB -0.271 18.717 19.000 -0.020 0.000 0.996 359 A HN 0.770 nan 8.150 nan 0.000 0.504 360 P HA -0.203 nan 4.420 nan 0.000 0.217 360 P C 0.771 178.053 177.300 -0.031 0.000 1.151 360 P CA 1.817 64.901 63.100 -0.026 0.000 0.849 360 P CB 0.171 31.860 31.700 -0.018 0.000 0.787 361 E N -0.727 119.458 120.200 -0.026 0.000 2.152 361 E HA -0.131 3.590 4.350 -1.049 0.000 0.192 361 E C 1.920 178.498 176.600 -0.036 0.000 0.983 361 E CA 0.811 57.194 56.400 -0.027 0.000 0.818 361 E CB -0.855 28.832 29.700 -0.021 0.000 0.758 361 E HN 0.302 nan 8.360 nan 0.000 0.467 362 E N 0.838 121.016 120.200 -0.038 0.000 2.107 362 E HA -0.039 3.682 4.350 -1.049 0.000 0.191 362 E C 2.019 178.580 176.600 -0.066 0.000 0.982 362 E CA 0.526 56.898 56.400 -0.047 0.000 0.809 362 E CB -0.019 29.656 29.700 -0.041 0.000 0.756 362 E HN 0.275 nan 8.360 nan 0.000 0.459 363 R N 0.483 120.943 120.500 -0.068 0.000 2.073 363 R HA -0.051 3.660 4.340 -1.049 0.000 0.234 363 R C 2.647 178.878 176.300 -0.114 0.000 1.134 363 R CA 0.788 56.822 56.100 -0.111 0.000 0.952 363 R CB -0.498 29.734 30.300 -0.112 0.000 0.850 363 R HN 0.156 nan 8.270 nan 0.000 0.433 364 L N 1.184 122.360 121.223 -0.080 0.000 2.043 364 L HA -0.244 3.467 4.340 -1.049 0.000 0.212 364 L C 2.368 179.197 176.870 -0.068 0.000 1.075 364 L CA 1.651 56.451 54.840 -0.067 0.000 0.752 364 L CB -0.299 41.734 42.059 -0.043 0.000 0.891 364 L HN 0.218 nan 8.230 nan 0.000 0.432 365 K N -0.428 119.934 120.400 -0.063 0.000 2.147 365 K HA -0.122 3.569 4.320 -1.049 0.000 0.205 365 K C 1.674 178.228 176.600 -0.076 0.000 1.049 365 K CA 1.272 57.524 56.287 -0.058 0.000 0.936 365 K CB -0.145 32.325 32.500 -0.050 0.000 0.722 365 K HN 0.285 nan 8.250 nan 0.000 0.446 366 A N 0.189 122.947 122.820 -0.104 0.000 2.302 366 A HA 0.247 3.938 4.320 -1.049 0.000 0.219 366 A C 1.235 178.734 177.584 -0.140 0.000 1.243 366 A CA 0.637 52.597 52.037 -0.129 0.000 0.856 366 A CB -0.340 18.560 19.000 -0.166 0.000 0.893 366 A HN 0.406 nan 8.150 nan 0.000 0.491 367 G N -0.646 108.079 108.800 -0.125 0.000 2.179 367 G HA2 -0.234 3.097 3.960 -1.049 0.000 0.260 367 G HA3 -0.234 3.097 3.960 -1.049 0.000 0.260 367 G C 0.153 174.955 174.900 -0.164 0.000 0.977 367 G CA 0.323 45.340 45.100 -0.139 0.000 0.641 367 G HN 0.533 nan 8.290 nan 0.000 0.533 368 I N 3.135 123.597 120.570 -0.180 0.000 2.269 368 I HA 0.260 3.800 4.170 -1.049 0.000 0.293 368 I C 1.297 177.331 176.117 -0.139 0.000 1.106 368 I CA 0.131 61.309 61.300 -0.204 0.000 1.248 368 I CB 0.394 38.192 38.000 -0.337 0.000 1.444 368 I HN 0.292 nan 8.210 nan 0.000 0.497 369 T N -0.113 114.387 114.554 -0.090 0.000 2.849 369 T HA 0.156 3.877 4.350 -1.049 0.000 0.284 369 T C 0.861 175.548 174.700 -0.021 0.000 1.004 369 T CA -0.704 61.371 62.100 -0.041 0.000 1.021 369 T CB 1.585 70.452 68.868 -0.002 0.000 1.013 369 T HN 0.360 nan 8.240 nan 0.000 0.527 370 D N 1.404 121.809 120.400 0.008 0.000 2.218 370 D HA 0.042 4.052 4.640 -1.049 0.000 0.204 370 D C 2.011 178.415 176.300 0.173 0.000 0.976 370 D CA 1.358 55.392 54.000 0.057 0.000 0.853 370 D CB -0.494 40.335 40.800 0.048 0.000 0.939 370 D HN 0.841 nan 8.370 nan 0.000 0.481 371 G N -0.400 108.458 108.800 0.097 0.000 3.233 371 G HA2 0.118 3.449 3.960 -1.049 0.000 0.234 371 G HA3 0.118 3.449 3.960 -1.049 0.000 0.234 371 G C 0.316 175.230 174.900 0.024 0.000 1.137 371 G CA -0.338 44.801 45.100 0.064 0.000 0.763 371 G HN 0.115 nan 8.290 nan 0.000 0.549 372 L N 1.631 122.882 121.223 0.047 0.000 2.410 372 L HA 0.494 4.205 4.340 -1.049 0.000 0.273 372 L C -0.389 176.445 176.870 -0.061 0.000 1.144 372 L CA -0.123 54.700 54.840 -0.028 0.000 0.863 372 L CB 0.585 42.620 42.059 -0.041 0.000 1.140 372 L HN -0.013 nan 8.230 nan 0.000 0.463 373 I N 5.297 125.663 120.570 -0.340 0.000 2.509 373 I HA 0.491 4.031 4.170 -1.049 0.000 0.293 373 I C -0.365 175.543 176.117 -0.348 0.000 1.020 373 I CA -0.930 60.106 61.300 -0.440 0.000 1.088 373 I CB 1.645 39.088 38.000 -0.928 0.000 1.267 373 I HN 0.514 nan 8.210 nan 0.000 0.430 374 R N 5.878 126.312 120.500 -0.109 0.000 2.393 374 R HA 0.610 4.320 4.340 -1.049 0.000 0.310 374 R C -1.996 174.350 176.300 0.076 0.000 0.968 374 R CA -0.775 55.337 56.100 0.021 0.000 0.867 374 R CB 1.530 31.862 30.300 0.054 0.000 1.124 374 R HN 0.554 nan 8.270 nan 0.000 0.450 375 L N 2.489 123.803 121.223 0.152 0.000 2.381 375 L HA 0.413 4.123 4.340 -1.049 0.000 0.274 375 L C -0.875 176.061 176.870 0.109 0.000 0.988 375 L CA 0.024 54.962 54.840 0.164 0.000 0.824 375 L CB 2.094 44.317 42.059 0.274 0.000 1.263 375 L HN 0.652 nan 8.230 nan 0.000 0.410 376 S N 4.341 120.075 115.700 0.057 0.000 2.423 376 S HA 0.562 4.402 4.470 -1.049 0.000 0.317 376 S C -0.583 174.045 174.600 0.047 0.000 1.065 376 S CA -0.567 57.638 58.200 0.009 0.000 1.111 376 S CB 0.406 63.559 63.200 -0.078 0.000 0.968 376 S HN 0.431 nan 8.310 nan 0.000 0.474 377 V N 5.835 125.803 119.914 0.091 0.000 2.488 377 V HA 0.489 3.980 4.120 -1.049 0.000 0.277 377 V C 1.357 177.595 176.094 0.240 0.000 1.046 377 V CA 0.113 62.490 62.300 0.128 0.000 0.986 377 V CB 0.823 32.715 31.823 0.114 0.000 0.989 377 V HN 0.942 nan 8.190 nan 0.000 0.475 378 G N 3.420 112.323 108.800 0.171 0.000 2.641 378 G HA2 0.489 3.819 3.960 -1.049 0.000 0.239 378 G HA3 0.489 3.819 3.960 -1.049 0.000 0.239 378 G C 0.354 175.278 174.900 0.040 0.000 1.402 378 G CA -0.742 44.467 45.100 0.182 0.000 1.046 378 G HN 0.618 nan 8.290 nan 0.000 0.565 379 L N -0.053 121.133 121.223 -0.062 0.000 2.628 379 L HA 0.243 3.954 4.340 -1.049 0.000 0.229 379 L C 0.466 177.290 176.870 -0.076 0.000 1.137 379 L CA -0.060 54.698 54.840 -0.137 0.000 0.909 379 L CB -0.202 41.743 42.059 -0.189 0.000 1.137 379 L HN 0.361 nan 8.230 nan 0.000 0.470 380 E N 0.321 120.495 120.200 -0.044 0.000 2.428 380 E HA -0.000 3.720 4.350 -1.049 0.000 0.257 380 E C -0.123 176.451 176.600 -0.042 0.000 1.197 380 E CA -0.036 56.341 56.400 -0.038 0.000 0.974 380 E CB 0.353 30.037 29.700 -0.027 0.000 0.976 380 E HN 0.023 nan 8.360 nan 0.000 0.463 381 D N 2.469 122.844 120.400 -0.042 0.000 2.450 381 D HA -0.042 3.968 4.640 -1.049 0.000 0.247 381 D C -1.465 174.804 176.300 -0.052 0.000 1.162 381 D CA -0.805 53.168 54.000 -0.045 0.000 0.879 381 D CB 0.659 41.432 40.800 -0.045 0.000 1.163 381 D HN 0.236 nan 8.370 nan 0.000 0.472 382 P HA -0.142 nan 4.420 nan 0.000 0.220 382 P C 0.875 178.114 177.300 -0.100 0.000 1.148 382 P CA 1.045 64.106 63.100 -0.065 0.000 0.803 382 P CB 0.495 32.163 31.700 -0.053 0.000 0.782 383 E N 0.135 120.279 120.200 -0.092 0.000 2.110 383 E HA -0.165 3.556 4.350 -1.049 0.000 0.193 383 E C 1.802 178.329 176.600 -0.121 0.000 0.988 383 E CA 1.267 57.599 56.400 -0.113 0.000 0.804 383 E CB -0.752 28.899 29.700 -0.082 0.000 0.745 383 E HN 0.280 nan 8.360 nan 0.000 0.458 384 D N 0.040 120.385 120.400 -0.091 0.000 2.117 384 D HA -0.075 3.936 4.640 -1.049 0.000 0.198 384 D C 1.994 178.241 176.300 -0.088 0.000 0.982 384 D CA 0.756 54.706 54.000 -0.082 0.000 0.828 384 D CB -0.086 40.678 40.800 -0.059 0.000 0.967 384 D HN 0.215 nan 8.370 nan 0.000 0.464 385 I N 0.746 121.265 120.570 -0.086 0.000 2.202 385 I HA -0.210 3.331 4.170 -1.049 0.000 0.242 385 I C 2.452 178.485 176.117 -0.140 0.000 1.091 385 I CA 0.744 61.998 61.300 -0.078 0.000 1.368 385 I CB -0.232 37.736 38.000 -0.053 0.000 1.058 385 I HN -0.064 nan 8.210 nan 0.000 0.410 386 I N 1.024 121.448 120.570 -0.244 0.000 2.208 386 I HA -0.325 3.216 4.170 -1.049 0.000 0.245 386 I C 2.360 178.217 176.117 -0.432 0.000 1.097 386 I CA 1.675 62.663 61.300 -0.519 0.000 1.363 386 I CB -0.502 37.085 38.000 -0.689 0.000 1.051 386 I HN 0.305 nan 8.210 nan 0.000 0.413 387 N N 0.867 119.416 118.700 -0.251 0.000 2.120 387 N HA -0.254 3.857 4.740 -1.049 0.000 0.188 387 N C 1.547 177.023 175.510 -0.057 0.000 1.024 387 N CA 1.710 54.674 53.050 -0.143 0.000 0.852 387 N CB -0.110 38.308 38.487 -0.114 0.000 1.003 387 N HN 0.237 nan 8.380 nan 0.000 0.424 388 D N -0.327 120.042 120.400 -0.052 0.000 2.097 388 D HA -0.078 3.932 4.640 -1.049 0.000 0.195 388 D C 2.009 178.351 176.300 0.070 0.000 0.989 388 D CA 0.924 54.934 54.000 0.018 0.000 0.827 388 D CB -0.186 40.617 40.800 0.005 0.000 0.966 388 D HN 0.288 nan 8.370 nan 0.000 0.456 389 L N 0.289 121.530 121.223 0.029 0.000 2.017 389 L HA -0.137 3.574 4.340 -1.049 0.000 0.208 389 L C 2.585 179.542 176.870 0.145 0.000 1.073 389 L CA 1.471 56.362 54.840 0.086 0.000 0.745 389 L CB -0.565 41.549 42.059 0.092 0.000 0.894 389 L HN 0.179 nan 8.230 nan 0.000 0.432 390 E N -0.575 119.721 120.200 0.160 0.000 2.077 390 E HA -0.296 3.425 4.350 -1.049 0.000 0.193 390 E C 2.233 178.965 176.600 0.221 0.000 0.989 390 E CA 1.278 57.856 56.400 0.297 0.000 0.800 390 E CB -0.115 29.729 29.700 0.240 0.000 0.746 390 E HN 0.507 nan 8.360 nan 0.000 0.452 391 H N -0.476 118.634 119.070 0.067 0.000 2.321 391 H HA -0.121 3.805 4.556 -1.049 0.000 0.300 391 H C 1.922 177.278 175.328 0.047 0.000 1.087 391 H CA 1.586 57.664 56.048 0.049 0.000 1.319 391 H CB 0.059 29.834 29.762 0.022 0.000 1.379 391 H HN 0.308 nan 8.280 nan 0.000 0.501 392 A N 0.983 123.846 122.820 0.071 0.000 1.898 392 A HA -0.102 3.589 4.320 -1.049 0.000 0.216 392 A C 2.631 180.206 177.584 -0.015 0.000 1.181 392 A CA 1.289 53.328 52.037 0.003 0.000 0.620 392 A CB -0.697 18.339 19.000 0.061 0.000 0.819 392 A HN 0.429 nan 8.150 nan 0.000 0.442 393 I N -0.921 119.655 120.570 0.009 0.000 2.226 393 I HA -0.258 3.283 4.170 -1.049 0.000 0.245 393 I C 2.715 178.824 176.117 -0.012 0.000 1.100 393 I CA 1.639 62.916 61.300 -0.038 0.000 1.374 393 I CB -0.319 37.569 38.000 -0.187 0.000 1.057 393 I HN 0.376 nan 8.210 nan 0.000 0.413 394 R N 1.562 122.079 120.500 0.029 0.000 2.083 394 R HA -0.210 3.501 4.340 -1.049 0.000 0.237 394 R C 2.236 178.518 176.300 -0.030 0.000 1.137 394 R CA 1.705 57.824 56.100 0.033 0.000 0.951 394 R CB -0.089 30.236 30.300 0.042 0.000 0.851 394 R HN 0.313 nan 8.270 nan 0.000 0.434 395 K N -0.228 120.115 120.400 -0.095 0.000 2.057 395 K HA -0.073 3.618 4.320 -1.049 0.000 0.207 395 K C 2.043 178.608 176.600 -0.058 0.000 1.049 395 K CA 1.358 57.581 56.287 -0.106 0.000 0.931 395 K CB -0.115 32.279 32.500 -0.176 0.000 0.714 395 K HN 0.224 nan 8.250 nan 0.000 0.440 396 A N 1.351 124.142 122.820 -0.048 0.000 2.067 396 A HA -0.066 3.624 4.320 -1.049 0.000 0.219 396 A C 1.394 178.963 177.584 -0.025 0.000 1.158 396 A CA 1.378 53.393 52.037 -0.037 0.000 0.661 396 A CB -0.504 18.471 19.000 -0.040 0.000 0.801 396 A HN 0.481 nan 8.150 nan 0.000 0.452 397 T N 0.000 114.545 114.554 -0.014 0.000 3.816 397 T HA 0.000 3.721 4.350 -1.049 0.000 0.228 397 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 397 T CB 0.000 68.878 68.868 0.016 0.000 0.612 397 T HN 0.000 nan 8.240 nan 0.000 0.658