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 3fzv_1_C DATA FIRST_RESID 2 DATA SEQUENCE ASYTLRQLKY FVTTVECGSV AEASRKLYIA QPSISTAVKG LEESFGVQLF DATA SEQUENCE XXXXXXXXSL TPAGARFYRK AQELLRXAHE FEQXXXXXND VIAGQIDIGC DATA SEQUENCE FETVAPLYLP GLIAGFRQAY PGVEIRIRDG EQQELVQGLT SGRFDLAFLY DATA SEQUENCE EHDLDSTIET EPLXPPQRPH ALLPEGHRFA GQAQVSLRDL CLEPXILLDV DATA SEQUENCE QPSRTYFVSL FEELGLTPNI AFSSPSIEXV RGXVGQGFGF SLLVTRPHSE DATA SEQUENCE CTYDGKKVVX VDLAEPVSTS GLAAAWLKRA QLTKPARLFV DYCREQLG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.456 177.584 -0.213 0.000 1.274 2 A CA 0.000 51.897 52.037 -0.234 0.000 0.836 2 A CB 0.000 18.742 19.000 -0.430 0.000 0.831 3 S N 1.571 117.186 115.700 -0.142 0.000 2.582 3 S HA 0.566 4.895 4.470 -0.236 0.000 0.249 3 S C -0.410 174.234 174.600 0.072 0.000 1.072 3 S CA 0.325 58.488 58.200 -0.061 0.000 1.115 3 S CB -1.079 62.078 63.200 -0.073 0.000 0.790 3 S HN 1.514 nan 8.310 nan 0.000 0.459 4 Y N -2.472 117.840 120.300 0.020 0.000 2.624 4 Y HA 0.686 5.094 4.550 -0.236 0.000 0.334 4 Y C -0.860 175.076 175.900 0.061 0.000 1.155 4 Y CA -1.104 57.056 58.100 0.101 0.000 1.046 4 Y CB 0.641 39.274 38.460 0.288 0.000 1.316 4 Y HN -0.125 nan 8.280 nan 0.000 0.457 5 T N 3.291 117.998 114.554 0.256 0.000 2.908 5 T HA 0.384 4.592 4.350 -0.236 0.000 0.290 5 T C 0.972 175.777 174.700 0.175 0.000 1.034 5 T CA -0.862 61.299 62.100 0.103 0.000 1.010 5 T CB 1.648 70.528 68.868 0.021 0.000 1.068 5 T HN 0.834 nan 8.240 nan 0.000 0.481 6 L N 1.272 122.549 121.223 0.090 0.000 2.017 6 L HA -0.080 4.118 4.340 -0.236 0.000 0.208 6 L C 2.903 179.778 176.870 0.008 0.000 1.073 6 L CA 1.414 56.303 54.840 0.083 0.000 0.745 6 L CB -0.464 41.624 42.059 0.048 0.000 0.894 6 L HN 0.663 nan 8.230 nan 0.000 0.432 7 R N 0.359 120.814 120.500 -0.075 0.000 2.119 7 R HA -0.257 3.942 4.340 -0.236 0.000 0.246 7 R C 2.242 178.249 176.300 -0.487 0.000 1.146 7 R CA 1.955 57.889 56.100 -0.275 0.000 0.962 7 R CB -0.266 29.863 30.300 -0.285 0.000 0.863 7 R HN 0.442 nan 8.270 nan 0.000 0.442 8 Q N 0.236 119.894 119.800 -0.236 0.000 2.096 8 Q HA -0.178 4.021 4.340 -0.236 0.000 0.204 8 Q C 2.312 178.366 176.000 0.090 0.000 0.982 8 Q CA 1.999 57.760 55.803 -0.070 0.000 0.850 8 Q CB -0.126 28.674 28.738 0.102 0.000 0.901 8 Q HN 0.453 nan 8.270 nan 0.000 0.422 9 L N 0.337 121.625 121.223 0.109 0.000 2.056 9 L HA -0.213 3.986 4.340 -0.236 0.000 0.207 9 L C 2.900 179.896 176.870 0.210 0.000 1.078 9 L CA 1.596 56.535 54.840 0.166 0.000 0.749 9 L CB -0.991 41.102 42.059 0.057 0.000 0.901 9 L HN 0.223 nan 8.230 nan 0.000 0.433 10 K N -0.096 120.376 120.400 0.120 0.000 2.009 10 K HA -0.242 3.937 4.320 -0.236 0.000 0.210 10 K C 1.862 178.654 176.600 0.320 0.000 1.049 10 K CA 1.935 58.326 56.287 0.173 0.000 0.929 10 K CB -1.539 31.043 32.500 0.136 0.000 0.714 10 K HN 0.204 nan 8.250 nan 0.000 0.440 11 Y N -0.410 119.993 120.300 0.172 0.000 2.193 11 Y HA -0.087 4.322 4.550 -0.236 0.000 0.285 11 Y C 2.236 178.267 175.900 0.218 0.000 1.166 11 Y CA 0.656 58.857 58.100 0.170 0.000 1.181 11 Y CB -1.255 37.307 38.460 0.170 0.000 0.976 11 Y HN 0.373 nan 8.280 nan 0.000 0.520 12 F N -0.043 120.101 119.950 0.323 0.000 2.113 12 F HA -0.124 4.262 4.527 -0.236 0.000 0.297 12 F C 2.173 178.161 175.800 0.313 0.000 1.103 12 F CA 1.083 59.266 58.000 0.305 0.000 1.248 12 F CB -0.690 38.475 39.000 0.275 0.000 0.999 12 F HN -0.201 nan 8.300 nan 0.000 0.475 13 V N 0.085 120.100 119.914 0.168 0.000 2.343 13 V HA -0.301 3.677 4.120 -0.236 0.000 0.247 13 V C 2.357 178.507 176.094 0.093 0.000 1.051 13 V CA 2.390 64.774 62.300 0.141 0.000 1.036 13 V CB -1.190 30.746 31.823 0.188 0.000 0.654 13 V HN 0.437 nan 8.190 nan 0.000 0.451 14 T N -0.337 114.288 114.554 0.118 0.000 2.665 14 T HA -0.230 3.978 4.350 -0.236 0.000 0.268 14 T C 1.930 176.641 174.700 0.018 0.000 1.035 14 T CA 2.254 64.404 62.100 0.084 0.000 1.151 14 T CB -0.430 68.512 68.868 0.123 0.000 0.862 14 T HN 0.545 nan 8.240 nan 0.000 0.438 15 T N 1.533 116.093 114.554 0.011 0.000 2.867 15 T HA -0.033 4.175 4.350 -0.236 0.000 0.268 15 T C 2.135 176.766 174.700 -0.114 0.000 1.057 15 T CA 0.653 62.728 62.100 -0.041 0.000 1.136 15 T CB -0.357 68.523 68.868 0.021 0.000 0.874 15 T HN 0.161 nan 8.240 nan 0.000 0.466 16 V N 1.394 121.203 119.914 -0.175 0.000 2.379 16 V HA -0.112 3.867 4.120 -0.236 0.000 0.245 16 V C 2.356 178.332 176.094 -0.197 0.000 1.044 16 V CA 1.590 63.746 62.300 -0.240 0.000 1.036 16 V CB -0.479 31.075 31.823 -0.448 0.000 0.664 16 V HN 0.517 nan 8.190 nan 0.000 0.453 17 E N -1.056 119.075 120.200 -0.115 0.000 2.208 17 E HA -0.149 4.059 4.350 -0.236 0.000 0.193 17 E C 2.112 178.675 176.600 -0.061 0.000 0.988 17 E CA 1.404 57.762 56.400 -0.069 0.000 0.828 17 E CB -0.159 29.549 29.700 0.012 0.000 0.763 17 E HN 0.619 nan 8.360 nan 0.000 0.478 18 C N -1.177 118.085 119.300 -0.062 0.000 2.668 18 C HA 0.310 4.628 4.460 -0.236 0.000 0.283 18 C C 1.958 176.900 174.990 -0.080 0.000 1.317 18 C CA 0.656 59.638 59.018 -0.059 0.000 1.696 18 C CB -0.372 27.338 27.740 -0.050 0.000 2.138 18 C HN 0.655 nan 8.230 nan 0.000 0.520 19 G N -0.807 107.929 108.800 -0.107 0.000 2.227 19 G HA2 0.267 4.085 3.960 -0.236 0.000 0.168 19 G HA3 0.267 4.085 3.960 -0.236 0.000 0.168 19 G C -0.101 174.712 174.900 -0.146 0.000 1.006 19 G CA 0.354 45.377 45.100 -0.130 0.000 0.684 19 G HN 1.056 nan 8.290 nan 0.000 0.489 20 S N -0.919 114.702 115.700 -0.132 0.000 2.564 20 S HA 0.797 5.126 4.470 -0.236 0.000 0.274 20 S C 0.924 175.452 174.600 -0.120 0.000 1.124 20 S CA 0.242 58.363 58.200 -0.131 0.000 0.869 20 S CB 1.651 64.796 63.200 -0.092 0.000 1.105 20 S HN 0.861 nan 8.310 nan 0.000 0.472 21 V N 1.414 121.258 119.914 -0.118 0.000 2.626 21 V HA -0.048 3.930 4.120 -0.236 0.000 0.252 21 V C 2.532 178.584 176.094 -0.068 0.000 1.067 21 V CA 2.378 64.629 62.300 -0.081 0.000 1.081 21 V CB -0.571 31.215 31.823 -0.062 0.000 0.686 21 V HN 0.981 nan 8.190 nan 0.000 0.468 22 A N -0.138 122.642 122.820 -0.066 0.000 1.943 22 A HA 0.014 4.192 4.320 -0.236 0.000 0.213 22 A C 2.270 179.823 177.584 -0.052 0.000 1.181 22 A CA 1.422 53.426 52.037 -0.054 0.000 0.653 22 A CB -0.483 18.489 19.000 -0.047 0.000 0.833 22 A HN 0.533 nan 8.150 nan 0.000 0.451 23 E N -0.018 120.149 120.200 -0.055 0.000 2.051 23 E HA 0.004 4.213 4.350 -0.236 0.000 0.192 23 E C 2.272 178.845 176.600 -0.045 0.000 0.991 23 E CA 1.909 58.281 56.400 -0.047 0.000 0.799 23 E CB -1.178 28.492 29.700 -0.050 0.000 0.748 23 E HN 0.967 nan 8.360 nan 0.000 0.449 24 A N 0.362 123.151 122.820 -0.052 0.000 1.972 24 A HA -0.051 4.128 4.320 -0.236 0.000 0.219 24 A C 2.626 180.171 177.584 -0.065 0.000 1.169 24 A CA 2.119 54.128 52.037 -0.046 0.000 0.635 24 A CB -0.675 18.301 19.000 -0.039 0.000 0.810 24 A HN 0.479 nan 8.150 nan 0.000 0.446 25 S N -0.799 114.854 115.700 -0.078 0.000 2.382 25 S HA -0.176 4.152 4.470 -0.236 0.000 0.228 25 S C 2.360 176.921 174.600 -0.065 0.000 1.027 25 S CA 1.941 60.084 58.200 -0.093 0.000 0.991 25 S CB -0.400 62.752 63.200 -0.080 0.000 0.823 25 S HN 0.792 nan 8.310 nan 0.000 0.469 26 R N 0.976 121.449 120.500 -0.045 0.000 2.119 26 R HA 0.106 4.305 4.340 -0.236 0.000 0.222 26 R C 2.188 178.476 176.300 -0.020 0.000 1.088 26 R CA 1.677 57.759 56.100 -0.030 0.000 0.984 26 R CB -1.446 28.839 30.300 -0.025 0.000 0.884 26 R HN 0.466 nan 8.270 nan 0.000 0.447 27 K N 0.521 120.910 120.400 -0.020 0.000 2.026 27 K HA 0.098 4.276 4.320 -0.236 0.000 0.208 27 K C 2.073 178.677 176.600 0.006 0.000 1.048 27 K CA 1.673 57.957 56.287 -0.004 0.000 0.929 27 K CB -0.541 31.960 32.500 0.000 0.000 0.713 27 K HN 0.581 nan 8.250 nan 0.000 0.439 28 L N -1.052 120.169 121.223 -0.004 0.000 2.592 28 L HA 0.271 4.470 4.340 -0.236 0.000 0.227 28 L C 1.182 178.052 176.870 -0.000 0.000 1.127 28 L CA 0.535 55.383 54.840 0.013 0.000 0.884 28 L CB -0.701 41.367 42.059 0.015 0.000 1.065 28 L HN 0.569 nan 8.230 nan 0.000 0.457 29 Y N 0.401 120.691 120.300 -0.018 0.000 3.125 29 Y HA -0.208 4.201 4.550 -0.236 0.000 0.200 29 Y C -0.035 175.850 175.900 -0.025 0.000 1.373 29 Y CA -0.034 58.057 58.100 -0.015 0.000 1.180 29 Y CB -2.896 35.566 38.460 0.003 0.000 1.381 29 Y HN 0.153 nan 8.280 nan 0.000 0.501 30 I N -0.161 120.369 120.570 -0.066 0.000 2.828 30 I HA 0.821 4.850 4.170 -0.236 0.000 0.302 30 I C 0.702 176.763 176.117 -0.093 0.000 1.101 30 I CA -1.453 59.795 61.300 -0.088 0.000 1.031 30 I CB 1.532 39.415 38.000 -0.194 0.000 1.231 30 I HN 1.088 nan 8.210 nan 0.000 0.427 31 A N 3.010 125.793 122.820 -0.061 0.000 2.511 31 A HA 0.400 4.578 4.320 -0.236 0.000 0.242 31 A C 1.272 178.817 177.584 -0.065 0.000 1.069 31 A CA 0.832 52.843 52.037 -0.044 0.000 0.763 31 A CB 0.145 19.137 19.000 -0.014 0.000 1.001 31 A HN 0.990 nan 8.150 nan 0.000 0.498 32 Q N 3.686 123.456 119.800 -0.050 0.000 2.045 32 Q HA -0.181 4.017 4.340 -0.236 0.000 0.206 32 Q C -0.089 175.897 176.000 -0.024 0.000 0.991 32 Q CA 2.168 57.943 55.803 -0.047 0.000 0.851 32 Q CB -2.408 26.310 28.738 -0.032 0.000 0.911 32 Q HN 0.803 nan 8.270 nan 0.000 0.418 33 P HA -0.086 nan 4.420 nan 0.000 0.220 33 P C 1.280 178.608 177.300 0.046 0.000 1.148 33 P CA 1.550 64.665 63.100 0.024 0.000 0.803 33 P CB -0.116 31.599 31.700 0.024 0.000 0.782 34 S N -0.254 115.466 115.700 0.035 0.000 2.368 34 S HA -0.081 4.248 4.470 -0.236 0.000 0.225 34 S C 1.946 176.621 174.600 0.126 0.000 1.030 34 S CA 1.019 59.271 58.200 0.087 0.000 0.999 34 S CB -0.826 62.416 63.200 0.070 0.000 0.844 34 S HN 0.124 nan 8.310 nan 0.000 0.459 35 I N 1.330 121.886 120.570 -0.024 0.000 2.406 35 I HA -0.085 3.944 4.170 -0.236 0.000 0.249 35 I C 2.860 179.060 176.117 0.139 0.000 1.122 35 I CA 1.171 62.474 61.300 0.004 0.000 1.431 35 I CB -0.572 37.324 38.000 -0.173 0.000 1.087 35 I HN 0.291 nan 8.210 nan 0.000 0.424 36 S N 0.696 116.448 115.700 0.087 0.000 2.356 36 S HA -0.246 4.082 4.470 -0.236 0.000 0.223 36 S C 2.250 176.931 174.600 0.135 0.000 1.032 36 S CA 2.567 60.831 58.200 0.106 0.000 1.005 36 S CB -1.444 61.793 63.200 0.062 0.000 0.867 36 S HN 0.502 nan 8.310 nan 0.000 0.449 37 T N 0.821 115.449 114.554 0.124 0.000 2.833 37 T HA 0.364 4.573 4.350 -0.236 0.000 0.269 37 T C 2.211 177.003 174.700 0.154 0.000 1.054 37 T CA 2.384 64.557 62.100 0.122 0.000 1.135 37 T CB -0.685 68.246 68.868 0.105 0.000 0.869 37 T HN 0.675 nan 8.240 nan 0.000 0.466 38 A N 0.564 123.515 122.820 0.218 0.000 1.877 38 A HA 0.128 4.307 4.320 -0.236 0.000 0.216 38 A C 2.718 180.432 177.584 0.217 0.000 1.186 38 A CA 1.818 54.003 52.037 0.247 0.000 0.620 38 A CB -0.779 18.465 19.000 0.406 0.000 0.822 38 A HN 0.370 nan 8.150 nan 0.000 0.443 39 V N 0.322 120.386 119.914 0.250 0.000 2.261 39 V HA -0.228 3.750 4.120 -0.236 0.000 0.246 39 V C 3.188 179.352 176.094 0.116 0.000 1.047 39 V CA 2.760 65.200 62.300 0.232 0.000 1.015 39 V CB -1.253 30.801 31.823 0.386 0.000 0.642 39 V HN 0.723 nan 8.190 nan 0.000 0.446 40 K N 0.542 121.016 120.400 0.125 0.000 2.113 40 K HA -0.191 3.988 4.320 -0.236 0.000 0.208 40 K C 2.231 178.865 176.600 0.057 0.000 1.047 40 K CA 1.987 58.321 56.287 0.078 0.000 0.928 40 K CB -1.757 30.791 32.500 0.080 0.000 0.716 40 K HN 0.639 nan 8.250 nan 0.000 0.446 41 G N 0.646 109.494 108.800 0.080 0.000 2.418 41 G HA2 -0.138 3.681 3.960 -0.236 0.000 0.217 41 G HA3 -0.138 3.681 3.960 -0.236 0.000 0.217 41 G C 1.801 176.753 174.900 0.086 0.000 1.158 41 G CA 0.984 46.133 45.100 0.081 0.000 0.771 41 G HN 0.433 nan 8.290 nan 0.000 0.545 42 L N -0.245 121.023 121.223 0.076 0.000 2.005 42 L HA -0.017 4.182 4.340 -0.236 0.000 0.207 42 L C 2.779 179.666 176.870 0.029 0.000 1.072 42 L CA 1.447 56.344 54.840 0.094 0.000 0.744 42 L CB -0.510 41.472 42.059 -0.129 0.000 0.895 42 L HN 0.264 nan 8.230 nan 0.000 0.433 43 E N 0.194 120.325 120.200 -0.116 0.000 2.114 43 E HA -0.299 3.909 4.350 -0.236 0.000 0.199 43 E C 2.246 178.828 176.600 -0.030 0.000 1.008 43 E CA 2.162 58.489 56.400 -0.122 0.000 0.810 43 E CB 0.031 29.667 29.700 -0.107 0.000 0.739 43 E HN 0.517 nan 8.360 nan 0.000 0.456 44 E N 0.028 120.229 120.200 0.001 0.000 2.017 44 E HA -0.234 3.975 4.350 -0.236 0.000 0.193 44 E C 2.006 178.605 176.600 -0.001 0.000 0.997 44 E CA 1.870 58.273 56.400 0.005 0.000 0.804 44 E CB -1.275 28.433 29.700 0.014 0.000 0.757 44 E HN 0.429 nan 8.360 nan 0.000 0.448 45 S N -0.657 115.049 115.700 0.010 0.000 2.383 45 S HA 0.007 4.335 4.470 -0.236 0.000 0.227 45 S C 1.866 176.364 174.600 -0.170 0.000 1.026 45 S CA 1.330 59.487 58.200 -0.071 0.000 0.981 45 S CB -0.454 62.705 63.200 -0.070 0.000 0.818 45 S HN 0.426 nan 8.310 nan 0.000 0.472 46 F N 2.095 122.004 119.950 -0.068 0.000 2.743 46 F HA 0.362 4.747 4.527 -0.236 0.000 0.297 46 F C 1.898 177.646 175.800 -0.087 0.000 1.131 46 F CA 0.330 58.281 58.000 -0.081 0.000 1.426 46 F CB -0.143 38.764 39.000 -0.155 0.000 1.116 46 F HN 0.433 nan 8.300 nan 0.000 0.583 47 G N 1.236 110.059 108.800 0.039 0.000 2.212 47 G HA2 -0.139 3.680 3.960 -0.236 0.000 0.255 47 G HA3 -0.139 3.680 3.960 -0.236 0.000 0.255 47 G C -0.410 174.485 174.900 -0.007 0.000 1.062 47 G CA 0.261 45.363 45.100 0.003 0.000 0.815 47 G HN 0.391 nan 8.290 nan 0.000 0.497 48 V N -1.205 118.687 119.914 -0.036 0.000 3.178 48 V HA 0.641 4.619 4.120 -0.236 0.000 0.302 48 V C -0.528 175.497 176.094 -0.114 0.000 1.262 48 V CA -0.823 61.434 62.300 -0.070 0.000 1.030 48 V CB 2.101 33.868 31.823 -0.094 0.000 1.074 48 V HN 0.358 nan 8.190 nan 0.000 0.438 49 Q N 2.680 122.421 119.800 -0.098 0.000 2.314 49 Q HA 0.437 4.635 4.340 -0.236 0.000 0.257 49 Q C 0.210 176.103 176.000 -0.178 0.000 0.975 49 Q CA -0.208 55.532 55.803 -0.106 0.000 0.933 49 Q CB 1.573 30.287 28.738 -0.039 0.000 1.195 49 Q HN 0.722 nan 8.270 nan 0.000 0.426 50 L N 2.797 123.837 121.223 -0.305 0.000 2.200 50 L HA 0.145 4.344 4.340 -0.236 0.000 0.200 50 L C 0.149 176.769 176.870 -0.417 0.000 1.072 50 L CA 0.581 55.136 54.840 -0.475 0.000 0.787 50 L CB 0.098 41.659 42.059 -0.829 0.000 0.957 50 L HN 0.445 nan 8.230 nan 0.000 0.459 61 L N 3.529 124.870 121.223 0.196 0.000 2.312 61 L HA 0.596 4.794 4.340 -0.236 0.000 0.281 61 L C 1.477 178.417 176.870 0.117 0.000 1.070 61 L CA -0.669 54.303 54.840 0.219 0.000 0.805 61 L CB 1.821 43.974 42.059 0.157 0.000 1.174 61 L HN 0.882 nan 8.230 nan 0.000 0.434 62 T N -0.361 114.242 114.554 0.082 0.000 2.748 62 T HA 0.139 4.348 4.350 -0.236 0.000 0.304 62 T C -1.828 172.894 174.700 0.037 0.000 1.041 62 T CA -1.290 60.834 62.100 0.041 0.000 1.033 62 T CB 0.727 69.600 68.868 0.007 0.000 0.995 62 T HN 0.374 nan 8.240 nan 0.000 0.536 63 P HA -0.005 nan 4.420 nan 0.000 0.218 63 P C 1.648 178.969 177.300 0.035 0.000 1.148 63 P CA 1.429 64.548 63.100 0.033 0.000 0.822 63 P CB -0.363 31.351 31.700 0.024 0.000 0.784 64 A N 0.047 122.875 122.820 0.014 0.000 1.902 64 A HA -0.100 4.079 4.320 -0.236 0.000 0.217 64 A C 2.523 180.114 177.584 0.010 0.000 1.181 64 A CA 2.092 54.129 52.037 -0.000 0.000 0.623 64 A CB -1.935 17.038 19.000 -0.044 0.000 0.818 64 A HN 0.266 nan 8.150 nan 0.000 0.443 65 G N -0.382 108.411 108.800 -0.012 0.000 2.476 65 G HA2 -0.097 3.722 3.960 -0.236 0.000 0.218 65 G HA3 -0.097 3.722 3.960 -0.236 0.000 0.218 65 G C 1.765 176.800 174.900 0.226 0.000 1.164 65 G CA 1.837 46.962 45.100 0.041 0.000 0.768 65 G HN 0.843 nan 8.290 nan 0.000 0.560 66 A N 0.720 123.637 122.820 0.161 0.000 1.855 66 A HA 0.018 4.197 4.320 -0.236 0.000 0.215 66 A C 2.436 180.154 177.584 0.222 0.000 1.191 66 A CA 1.858 54.004 52.037 0.183 0.000 0.613 66 A CB -0.487 18.576 19.000 0.104 0.000 0.829 66 A HN 0.326 nan 8.150 nan 0.000 0.442 67 R N -1.645 118.943 120.500 0.146 0.000 2.112 67 R HA -0.192 4.007 4.340 -0.236 0.000 0.242 67 R C 1.962 178.328 176.300 0.109 0.000 1.137 67 R CA 1.985 58.148 56.100 0.105 0.000 0.944 67 R CB -0.720 29.621 30.300 0.067 0.000 0.857 67 R HN 0.582 nan 8.270 nan 0.000 0.435 68 F N 0.205 120.132 119.950 -0.038 0.000 2.126 68 F HA -0.305 4.081 4.527 -0.236 0.000 0.299 68 F C 2.140 177.938 175.800 -0.003 0.000 1.096 68 F CA 1.599 59.511 58.000 -0.146 0.000 1.255 68 F CB -0.432 38.374 39.000 -0.324 0.000 0.997 68 F HN 0.079 nan 8.300 nan 0.000 0.479 69 Y N 1.355 121.831 120.300 0.294 0.000 2.053 69 Y HA -0.292 4.117 4.550 -0.236 0.000 0.277 69 Y C 2.580 178.499 175.900 0.032 0.000 1.159 69 Y CA 2.302 60.573 58.100 0.284 0.000 1.125 69 Y CB -0.787 37.812 38.460 0.232 0.000 0.969 69 Y HN -0.034 nan 8.280 nan 0.000 0.492 70 R N 0.217 120.690 120.500 -0.044 0.000 2.094 70 R HA -0.191 4.007 4.340 -0.236 0.000 0.239 70 R C 2.279 178.430 176.300 -0.249 0.000 1.137 70 R CA 1.834 57.829 56.100 -0.175 0.000 0.943 70 R CB -0.340 29.959 30.300 -0.002 0.000 0.850 70 R HN 0.237 nan 8.270 nan 0.000 0.433 71 K N 0.539 120.799 120.400 -0.233 0.000 2.032 71 K HA -0.110 4.069 4.320 -0.236 0.000 0.209 71 K C 2.156 178.529 176.600 -0.378 0.000 1.048 71 K CA 1.585 57.701 56.287 -0.285 0.000 0.927 71 K CB -0.502 31.810 32.500 -0.314 0.000 0.712 71 K HN 0.216 nan 8.250 nan 0.000 0.441 72 A N 1.164 123.666 122.820 -0.530 0.000 1.908 72 A HA -0.234 3.945 4.320 -0.236 0.000 0.218 72 A C 2.371 179.770 177.584 -0.308 0.000 1.181 72 A CA 2.116 53.855 52.037 -0.496 0.000 0.627 72 A CB -0.791 17.910 19.000 -0.498 0.000 0.818 72 A HN 0.309 nan 8.150 nan 0.000 0.445 73 Q N -1.522 118.056 119.800 -0.371 0.000 2.061 73 Q HA -0.200 3.998 4.340 -0.236 0.000 0.204 73 Q C 2.542 178.426 176.000 -0.194 0.000 0.984 73 Q CA 2.702 58.316 55.803 -0.315 0.000 0.846 73 Q CB -0.924 27.526 28.738 -0.480 0.000 0.902 73 Q HN 0.986 nan 8.270 nan 0.000 0.421 74 E N 0.211 120.296 120.200 -0.192 0.000 2.077 74 E HA -0.126 4.083 4.350 -0.236 0.000 0.193 74 E C 1.808 178.352 176.600 -0.094 0.000 0.989 74 E CA 1.548 57.874 56.400 -0.124 0.000 0.800 74 E CB -0.852 28.778 29.700 -0.117 0.000 0.746 74 E HN 0.491 nan 8.360 nan 0.000 0.452 75 L N -0.259 120.893 121.223 -0.119 0.000 2.093 75 L HA 0.063 4.261 4.340 -0.236 0.000 0.208 75 L C 2.490 179.339 176.870 -0.035 0.000 1.085 75 L CA 1.420 56.214 54.840 -0.076 0.000 0.755 75 L CB -0.161 41.838 42.059 -0.100 0.000 0.904 75 L HN 0.375 nan 8.230 nan 0.000 0.435 76 L N -0.636 120.559 121.223 -0.046 0.000 2.093 76 L HA -0.125 4.073 4.340 -0.236 0.000 0.208 76 L C 1.947 178.842 176.870 0.042 0.000 1.085 76 L CA 0.581 55.425 54.840 0.007 0.000 0.755 76 L CB -0.468 41.590 42.059 -0.003 0.000 0.904 76 L HN 0.266 nan 8.230 nan 0.000 0.435 80 H N 0.857 119.977 119.070 0.083 0.000 2.357 80 H HA -0.008 4.406 4.556 -0.236 0.000 0.301 80 H C 1.750 177.123 175.328 0.076 0.000 1.082 80 H CA 2.007 58.098 56.048 0.071 0.000 1.342 80 H CB 0.153 29.940 29.762 0.042 0.000 1.389 80 H HN 0.697 nan 8.280 nan 0.000 0.511 81 E N -0.267 120.071 120.200 0.231 0.000 2.110 81 E HA -0.183 4.026 4.350 -0.236 0.000 0.193 81 E C 1.864 178.544 176.600 0.133 0.000 0.988 81 E CA 0.695 57.192 56.400 0.162 0.000 0.804 81 E CB -0.291 29.485 29.700 0.128 0.000 0.745 81 E HN 0.300 nan 8.360 nan 0.000 0.458 82 F N 2.257 122.213 119.950 0.010 0.000 2.411 82 F HA -0.140 4.245 4.527 -0.236 0.000 0.299 82 F C 0.399 176.183 175.800 -0.027 0.000 1.077 82 F CA 0.866 58.861 58.000 -0.008 0.000 1.439 82 F CB 0.015 39.009 39.000 -0.009 0.000 1.085 82 F HN -0.192 nan 8.300 nan 0.000 0.564 83 E N 2.026 122.133 120.200 -0.155 0.000 1.842 83 E HA 0.434 4.642 4.350 -0.236 0.000 0.278 83 E C 0.463 176.963 176.600 -0.167 0.000 1.171 83 E CA 0.822 57.085 56.400 -0.229 0.000 1.127 83 E CB -0.547 29.041 29.700 -0.188 0.000 1.100 83 E HN 0.536 nan 8.360 nan 0.000 0.456 91 D N 1.001 121.398 120.400 -0.005 0.000 2.357 91 D HA 0.516 5.015 4.640 -0.236 0.000 0.265 91 D C -0.229 176.075 176.300 0.005 0.000 1.334 91 D CA 0.600 54.599 54.000 -0.002 0.000 0.984 91 D CB 0.308 41.107 40.800 -0.002 0.000 1.077 91 D HN 0.732 nan 8.370 nan 0.000 0.514 92 V N 2.372 122.289 119.914 0.006 0.000 2.925 92 V HA 0.430 4.409 4.120 -0.236 0.000 0.311 92 V C -0.069 176.036 176.094 0.018 0.000 1.104 92 V CA -0.733 61.577 62.300 0.016 0.000 0.954 92 V CB 2.261 34.091 31.823 0.013 0.000 1.022 92 V HN 0.683 nan 8.190 nan 0.000 0.427 93 I N 4.463 125.056 120.570 0.038 0.000 2.241 93 I HA 0.595 4.624 4.170 -0.236 0.000 0.294 93 I C 0.357 176.500 176.117 0.044 0.000 1.145 93 I CA 0.226 61.548 61.300 0.037 0.000 1.261 93 I CB 0.323 38.375 38.000 0.088 0.000 1.475 93 I HN 0.676 nan 8.210 nan 0.000 0.533 94 A N 4.112 126.944 122.820 0.020 0.000 2.530 94 A HA 1.014 5.192 4.320 -0.236 0.000 0.288 94 A C -0.015 177.573 177.584 0.006 0.000 1.172 94 A CA -0.103 51.946 52.037 0.020 0.000 0.733 94 A CB 1.740 20.749 19.000 0.015 0.000 1.320 94 A HN 0.764 nan 8.150 nan 0.000 0.419 95 G N -0.866 107.936 108.800 0.004 0.000 2.352 95 G HA2 0.302 4.121 3.960 -0.236 0.000 0.324 95 G HA3 0.302 4.121 3.960 -0.236 0.000 0.324 95 G C -0.870 174.019 174.900 -0.018 0.000 1.249 95 G CA -0.063 45.032 45.100 -0.009 0.000 1.053 95 G HN 0.972 nan 8.290 nan 0.000 0.492 96 Q N -0.615 119.167 119.800 -0.031 0.000 2.342 96 Q HA 0.746 4.944 4.340 -0.236 0.000 0.267 96 Q C -0.644 175.314 176.000 -0.070 0.000 1.038 96 Q CA -0.851 54.925 55.803 -0.045 0.000 0.832 96 Q CB 1.605 30.324 28.738 -0.031 0.000 1.323 96 Q HN 0.558 nan 8.270 nan 0.000 0.448 97 I N 2.203 122.707 120.570 -0.111 0.000 2.498 97 I HA 0.351 4.380 4.170 -0.236 0.000 0.290 97 I C -0.972 175.074 176.117 -0.120 0.000 1.032 97 I CA -0.850 60.362 61.300 -0.145 0.000 1.073 97 I CB 2.027 39.860 38.000 -0.279 0.000 1.251 97 I HN 0.429 nan 8.210 nan 0.000 0.426 98 D N 7.021 127.394 120.400 -0.045 0.000 2.303 98 D HA 0.443 4.942 4.640 -0.236 0.000 0.236 98 D C -0.574 175.751 176.300 0.041 0.000 1.068 98 D CA -0.213 53.814 54.000 0.045 0.000 0.830 98 D CB 2.324 43.203 40.800 0.132 0.000 1.109 98 D HN 0.141 nan 8.370 nan 0.000 0.496 99 I N 1.310 121.835 120.570 -0.075 0.000 2.474 99 I HA 0.415 4.444 4.170 -0.236 0.000 0.294 99 I C 0.882 176.668 176.117 -0.551 0.000 1.005 99 I CA -0.926 60.200 61.300 -0.290 0.000 1.113 99 I CB 1.352 39.155 38.000 -0.329 0.000 1.289 99 I HN 0.204 nan 8.210 nan 0.000 0.436 100 G N 3.513 111.732 108.800 -0.967 0.000 2.400 100 G HA2 0.560 4.378 3.960 -0.236 0.000 0.333 100 G HA3 0.560 4.378 3.960 -0.236 0.000 0.333 100 G C -1.298 173.288 174.900 -0.525 0.000 1.143 100 G CA -0.370 44.015 45.100 -1.191 0.000 0.914 100 G HN 0.706 nan 8.290 nan 0.000 0.480 101 C N 2.643 121.778 119.300 -0.275 0.000 2.686 101 C HA 0.612 4.931 4.460 -0.236 0.000 0.318 101 C C -0.293 174.746 174.990 0.082 0.000 1.160 101 C CA -1.249 57.756 59.018 -0.022 0.000 1.396 101 C CB 0.321 28.093 27.740 0.052 0.000 1.924 101 C HN 0.701 nan 8.230 nan 0.000 0.471 102 F N 4.243 124.208 119.950 0.024 0.000 2.612 102 F HA 0.085 4.470 4.527 -0.235 0.000 0.389 102 F C 1.557 177.400 175.800 0.071 0.000 1.055 102 F CA 0.905 58.938 58.000 0.055 0.000 1.232 102 F CB 0.584 39.625 39.000 0.068 0.000 1.044 102 F HN 0.841 nan 8.300 nan 0.000 0.560 103 E N 2.148 122.125 120.200 -0.371 0.000 2.108 103 E HA -0.280 3.929 4.350 -0.236 0.000 0.203 103 E C 1.891 178.448 176.600 -0.070 0.000 1.022 103 E CA 2.518 58.791 56.400 -0.213 0.000 0.823 103 E CB -0.072 29.451 29.700 -0.294 0.000 0.744 103 E HN 0.821 nan 8.360 nan 0.000 0.456 104 T N 0.202 114.741 114.554 -0.025 0.000 2.777 104 T HA -0.128 4.080 4.350 -0.236 0.000 0.266 104 T C 2.009 176.776 174.700 0.113 0.000 1.040 104 T CA 1.495 63.659 62.100 0.106 0.000 1.141 104 T CB -0.144 68.867 68.868 0.238 0.000 0.868 104 T HN 0.235 nan 8.240 nan 0.000 0.444 105 V N -0.420 119.609 119.914 0.191 0.000 3.649 105 V HA 0.556 4.535 4.120 -0.236 0.000 0.275 105 V C 2.342 178.436 176.094 0.002 0.000 1.281 105 V CA 0.473 62.790 62.300 0.028 0.000 1.143 105 V CB -1.034 30.887 31.823 0.163 0.000 0.892 105 V HN 0.370 nan 8.190 nan 0.000 0.441 106 A N 2.277 125.151 122.820 0.091 0.000 1.858 106 A HA 0.013 4.191 4.320 -0.236 0.000 0.216 106 A C 0.808 178.429 177.584 0.060 0.000 1.190 106 A CA 2.081 54.181 52.037 0.104 0.000 0.617 106 A CB -1.913 17.131 19.000 0.074 0.000 0.827 106 A HN 0.652 nan 8.150 nan 0.000 0.443 107 P HA -0.077 nan 4.420 nan 0.000 0.226 107 P C 1.400 178.688 177.300 -0.020 0.000 1.153 107 P CA 0.714 63.825 63.100 0.018 0.000 0.777 107 P CB -0.040 31.672 31.700 0.020 0.000 0.794 108 L N -1.660 119.488 121.223 -0.125 0.000 2.127 108 L HA 0.002 4.200 4.340 -0.236 0.000 0.203 108 L C 2.042 178.815 176.870 -0.162 0.000 1.080 108 L CA 1.912 56.597 54.840 -0.259 0.000 0.768 108 L CB -0.827 40.893 42.059 -0.565 0.000 0.924 108 L HN -0.180 nan 8.230 nan 0.000 0.444 109 Y N -2.101 118.245 120.300 0.077 0.000 2.539 109 Y HA 0.202 4.609 4.550 -0.238 0.000 0.284 109 Y C 2.179 178.159 175.900 0.134 0.000 1.134 109 Y CA -0.119 58.034 58.100 0.088 0.000 1.251 109 Y CB -0.503 38.001 38.460 0.074 0.000 1.260 109 Y HN -0.099 nan 8.280 nan 0.000 0.528 110 L N 0.470 121.877 121.223 0.307 0.000 2.017 110 L HA -0.147 4.051 4.340 -0.236 0.000 0.208 110 L C -0.565 176.447 176.870 0.237 0.000 1.073 110 L CA 1.658 56.668 54.840 0.283 0.000 0.745 110 L CB -1.423 40.766 42.059 0.217 0.000 0.894 110 L HN 0.171 nan 8.230 nan 0.000 0.432 111 P HA -0.124 nan 4.420 nan 0.000 0.216 111 P C 1.532 178.942 177.300 0.185 0.000 1.153 111 P CA 1.624 64.818 63.100 0.157 0.000 0.848 111 P CB -0.180 31.591 31.700 0.118 0.000 0.787 112 G N -0.183 108.735 108.800 0.197 0.000 2.418 112 G HA2 -0.227 3.591 3.960 -0.236 0.000 0.217 112 G HA3 -0.227 3.591 3.960 -0.236 0.000 0.217 112 G C 1.515 176.581 174.900 0.277 0.000 1.158 112 G CA 0.577 45.803 45.100 0.211 0.000 0.771 112 G HN 0.209 nan 8.290 nan 0.000 0.545 113 L N -0.002 121.410 121.223 0.315 0.000 2.017 113 L HA -0.040 4.158 4.340 -0.236 0.000 0.208 113 L C 2.880 180.083 176.870 0.556 0.000 1.073 113 L CA 0.819 55.923 54.840 0.439 0.000 0.745 113 L CB -0.362 41.920 42.059 0.372 0.000 0.894 113 L HN 0.191 nan 8.230 nan 0.000 0.432 114 I N -0.267 120.557 120.570 0.424 0.000 2.226 114 I HA -0.313 3.716 4.170 -0.236 0.000 0.245 114 I C 2.803 179.089 176.117 0.282 0.000 1.100 114 I CA 1.214 62.712 61.300 0.330 0.000 1.374 114 I CB -0.452 37.660 38.000 0.186 0.000 1.057 114 I HN 0.223 nan 8.210 nan 0.000 0.413 115 A N 0.840 123.803 122.820 0.239 0.000 1.883 115 A HA -0.168 4.011 4.320 -0.236 0.000 0.217 115 A C 2.432 180.131 177.584 0.191 0.000 1.186 115 A CA 2.114 54.260 52.037 0.181 0.000 0.624 115 A CB -1.500 17.595 19.000 0.159 0.000 0.822 115 A HN 0.469 nan 8.150 nan 0.000 0.444 116 G N -1.688 107.277 108.800 0.274 0.000 2.404 116 G HA2 -0.178 3.640 3.960 -0.236 0.000 0.215 116 G HA3 -0.178 3.640 3.960 -0.236 0.000 0.215 116 G C 1.480 176.457 174.900 0.128 0.000 1.174 116 G CA 1.047 46.321 45.100 0.290 0.000 0.780 116 G HN 0.436 nan 8.290 nan 0.000 0.537 117 F N 1.562 121.485 119.950 -0.044 0.000 2.126 117 F HA -0.049 4.337 4.527 -0.235 0.000 0.299 117 F C 2.754 178.534 175.800 -0.033 0.000 1.096 117 F CA 1.786 59.632 58.000 -0.256 0.000 1.255 117 F CB -0.049 38.960 39.000 0.016 0.000 0.997 117 F HN 0.094 nan 8.300 nan 0.000 0.479 118 R N 0.516 121.107 120.500 0.153 0.000 2.091 118 R HA -0.189 4.010 4.340 -0.236 0.000 0.238 118 R C 2.253 178.528 176.300 -0.042 0.000 1.136 118 R CA 1.766 57.909 56.100 0.070 0.000 0.959 118 R CB -0.731 29.623 30.300 0.090 0.000 0.856 118 R HN 0.283 nan 8.270 nan 0.000 0.437 119 Q N -0.258 119.515 119.800 -0.045 0.000 2.077 119 Q HA -0.154 4.045 4.340 -0.236 0.000 0.206 119 Q C 2.069 177.942 176.000 -0.212 0.000 0.989 119 Q CA 2.058 57.808 55.803 -0.088 0.000 0.853 119 Q CB -0.496 28.217 28.738 -0.042 0.000 0.907 119 Q HN 0.496 nan 8.270 nan 0.000 0.418 120 A N -0.581 122.032 122.820 -0.346 0.000 1.930 120 A HA -0.103 4.075 4.320 -0.236 0.000 0.217 120 A C 0.243 177.247 177.584 -0.966 0.000 1.175 120 A CA 0.989 52.625 52.037 -0.667 0.000 0.627 120 A CB -0.096 18.438 19.000 -0.776 0.000 0.815 120 A HN 0.359 nan 8.150 nan 0.000 0.443 121 Y N -1.973 118.057 120.300 -0.450 0.000 2.513 121 Y HA 0.327 4.735 4.550 -0.236 0.000 0.341 121 Y C -2.161 173.633 175.900 -0.176 0.000 1.075 121 Y CA -1.883 56.013 58.100 -0.340 0.000 1.190 121 Y CB 0.884 39.044 38.460 -0.501 0.000 1.111 121 Y HN 0.126 nan 8.280 nan 0.000 0.644 122 P HA -0.172 nan 4.420 nan 0.000 0.220 122 P C 1.645 178.960 177.300 0.026 0.000 1.144 122 P CA 1.786 64.883 63.100 -0.004 0.000 0.800 122 P CB 0.324 32.008 31.700 -0.026 0.000 0.772 123 G N -1.242 107.584 108.800 0.044 0.000 2.572 123 G HA2 -0.013 3.806 3.960 -0.236 0.000 0.216 123 G HA3 -0.013 3.806 3.960 -0.236 0.000 0.216 123 G C 0.333 175.262 174.900 0.048 0.000 1.133 123 G CA 0.079 45.204 45.100 0.041 0.000 0.791 123 G HN 0.180 nan 8.290 nan 0.000 0.538 124 V N 0.898 120.860 119.914 0.081 0.000 2.406 124 V HA 0.295 4.273 4.120 -0.236 0.000 0.272 124 V C -0.193 175.931 176.094 0.050 0.000 1.043 124 V CA -0.787 61.562 62.300 0.081 0.000 0.915 124 V CB 1.597 33.539 31.823 0.197 0.000 0.988 124 V HN 0.280 nan 8.190 nan 0.000 0.466 125 E N 4.778 124.978 120.200 -0.000 0.000 2.175 125 E HA 0.522 4.731 4.350 -0.236 0.000 0.278 125 E C -1.148 175.404 176.600 -0.080 0.000 0.969 125 E CA -0.567 55.820 56.400 -0.021 0.000 0.796 125 E CB 1.255 30.945 29.700 -0.016 0.000 1.104 125 E HN 0.611 nan 8.360 nan 0.000 0.395 126 I N 5.282 125.790 120.570 -0.104 0.000 2.382 126 I HA 0.320 4.349 4.170 -0.236 0.000 0.285 126 I C -0.066 175.984 176.117 -0.112 0.000 1.007 126 I CA -0.687 60.496 61.300 -0.196 0.000 1.142 126 I CB 1.195 38.986 38.000 -0.349 0.000 1.289 126 I HN 0.316 nan 8.210 nan 0.000 0.453 127 R N 7.574 128.023 120.500 -0.085 0.000 2.221 127 R HA 0.576 4.775 4.340 -0.236 0.000 0.327 127 R C -0.436 175.852 176.300 -0.020 0.000 1.033 127 R CA -0.498 55.586 56.100 -0.027 0.000 0.887 127 R CB 1.385 31.686 30.300 0.003 0.000 1.057 127 R HN 0.638 nan 8.270 nan 0.000 0.455 128 I N -0.590 119.975 120.570 -0.008 0.000 2.648 128 I HA 0.686 4.715 4.170 -0.236 0.000 0.304 128 I C -0.371 175.762 176.117 0.027 0.000 1.009 128 I CA -1.282 60.007 61.300 -0.020 0.000 1.114 128 I CB 1.935 39.926 38.000 -0.016 0.000 1.293 128 I HN 0.311 nan 8.210 nan 0.000 0.449 129 R N 3.727 124.224 120.500 -0.004 0.000 2.510 129 R HA 0.280 4.479 4.340 -0.236 0.000 0.287 129 R C -1.595 174.686 176.300 -0.032 0.000 1.084 129 R CA -0.575 55.554 56.100 0.048 0.000 0.934 129 R CB 0.934 31.381 30.300 0.244 0.000 1.201 129 R HN 0.887 nan 8.270 nan 0.000 0.431 130 D N 2.154 122.555 120.400 0.000 0.000 2.345 130 D HA 0.505 5.004 4.640 -0.236 0.000 0.247 130 D C -0.096 176.194 176.300 -0.018 0.000 1.108 130 D CA -0.224 53.767 54.000 -0.016 0.000 0.894 130 D CB 1.669 42.468 40.800 -0.003 0.000 1.203 130 D HN 0.575 nan 8.370 nan 0.000 0.430 131 G N 0.948 109.715 108.800 -0.056 0.000 2.646 131 G HA2 0.392 4.211 3.960 -0.236 0.000 0.291 131 G HA3 0.392 4.211 3.960 -0.236 0.000 0.291 131 G C -1.329 173.490 174.900 -0.135 0.000 1.445 131 G CA -0.955 44.118 45.100 -0.044 0.000 0.814 131 G HN 0.443 nan 8.290 nan 0.000 0.495 132 E N 0.281 120.422 120.200 -0.098 0.000 2.343 132 E HA 0.226 4.434 4.350 -0.236 0.000 0.269 132 E C 0.976 177.603 176.600 0.045 0.000 1.047 132 E CA -0.529 55.794 56.400 -0.129 0.000 0.874 132 E CB 2.078 31.732 29.700 -0.077 0.000 1.033 132 E HN 0.541 nan 8.360 nan 0.000 0.409 133 Q N 2.159 122.067 119.800 0.179 0.000 2.084 133 Q HA -0.410 3.789 4.340 -0.236 0.000 0.215 133 Q C 2.543 178.645 176.000 0.170 0.000 1.020 133 Q CA 3.579 59.551 55.803 0.281 0.000 0.887 133 Q CB -0.528 28.414 28.738 0.340 0.000 0.975 133 Q HN 0.732 nan 8.270 nan 0.000 0.413 134 Q N 0.509 120.382 119.800 0.121 0.000 2.061 134 Q HA -0.245 3.953 4.340 -0.236 0.000 0.204 134 Q C 1.925 177.984 176.000 0.098 0.000 0.984 134 Q CA 1.948 57.806 55.803 0.093 0.000 0.846 134 Q CB -1.012 27.763 28.738 0.062 0.000 0.902 134 Q HN 0.757 nan 8.270 nan 0.000 0.421 135 E N -0.287 119.972 120.200 0.098 0.000 2.118 135 E HA -0.127 4.082 4.350 -0.236 0.000 0.195 135 E C 2.106 178.835 176.600 0.214 0.000 0.992 135 E CA 1.110 57.583 56.400 0.121 0.000 0.804 135 E CB -0.142 29.622 29.700 0.107 0.000 0.741 135 E HN 0.687 nan 8.360 nan 0.000 0.458 136 L N -0.090 121.267 121.223 0.224 0.000 2.044 136 L HA -0.153 4.045 4.340 -0.236 0.000 0.205 136 L C 2.522 179.546 176.870 0.257 0.000 1.075 136 L CA 0.638 55.647 54.840 0.282 0.000 0.747 136 L CB -0.486 41.657 42.059 0.140 0.000 0.903 136 L HN 0.074 nan 8.230 nan 0.000 0.435 137 V N -0.152 119.864 119.914 0.169 0.000 2.287 137 V HA -0.350 3.629 4.120 -0.236 0.000 0.248 137 V C 2.537 178.699 176.094 0.113 0.000 1.053 137 V CA 1.975 64.351 62.300 0.127 0.000 1.027 137 V CB -0.643 31.236 31.823 0.094 0.000 0.646 137 V HN 0.538 nan 8.190 nan 0.000 0.447 138 Q N 0.031 119.891 119.800 0.099 0.000 2.135 138 Q HA -0.191 4.008 4.340 -0.236 0.000 0.204 138 Q C 2.264 178.286 176.000 0.036 0.000 0.981 138 Q CA 2.007 57.843 55.803 0.055 0.000 0.856 138 Q CB -0.437 28.323 28.738 0.036 0.000 0.902 138 Q HN 0.687 nan 8.270 nan 0.000 0.425 139 G N 0.838 109.686 108.800 0.080 0.000 2.422 139 G HA2 -0.215 3.604 3.960 -0.236 0.000 0.218 139 G HA3 -0.215 3.604 3.960 -0.236 0.000 0.218 139 G C 1.416 176.349 174.900 0.054 0.000 1.146 139 G CA 0.551 45.618 45.100 -0.055 0.000 0.769 139 G HN 0.281 nan 8.290 nan 0.000 0.547 140 L N 0.304 121.648 121.223 0.202 0.000 2.005 140 L HA -0.083 4.115 4.340 -0.236 0.000 0.207 140 L C 3.227 180.151 176.870 0.089 0.000 1.072 140 L CA 1.636 56.577 54.840 0.169 0.000 0.744 140 L CB -0.843 41.316 42.059 0.166 0.000 0.895 140 L HN 0.165 nan 8.230 nan 0.000 0.433 141 T N -0.719 113.874 114.554 0.064 0.000 2.684 141 T HA -0.188 4.020 4.350 -0.236 0.000 0.267 141 T C 2.036 176.745 174.700 0.015 0.000 1.036 141 T CA 1.788 63.910 62.100 0.037 0.000 1.148 141 T CB -0.276 68.609 68.868 0.029 0.000 0.863 141 T HN 0.519 nan 8.240 nan 0.000 0.436 142 S N 0.366 116.061 115.700 -0.008 0.000 2.481 142 S HA 0.229 4.557 4.470 -0.236 0.000 0.231 142 S C 1.946 176.522 174.600 -0.040 0.000 0.996 142 S CA 1.013 59.192 58.200 -0.034 0.000 0.942 142 S CB -0.432 62.728 63.200 -0.066 0.000 0.768 142 S HN 0.810 nan 8.310 nan 0.000 0.520 143 G N 1.510 110.293 108.800 -0.029 0.000 2.176 143 G HA2 -0.306 3.513 3.960 -0.236 0.000 0.253 143 G HA3 -0.306 3.513 3.960 -0.236 0.000 0.253 143 G C 0.886 175.736 174.900 -0.082 0.000 0.979 143 G CA 0.378 45.465 45.100 -0.021 0.000 0.641 143 G HN 0.460 nan 8.290 nan 0.000 0.530 144 R N -0.800 119.580 120.500 -0.201 0.000 2.113 144 R HA -0.058 4.140 4.340 -0.236 0.000 0.244 144 R C 0.342 176.415 176.300 -0.377 0.000 1.142 144 R CA 1.527 57.382 56.100 -0.408 0.000 0.953 144 R CB -0.219 29.609 30.300 -0.787 0.000 0.860 144 R HN 0.379 nan 8.270 nan 0.000 0.438 145 F N -0.155 119.796 119.950 0.002 0.000 2.480 145 F HA 0.224 4.610 4.527 -0.235 0.000 0.329 145 F C 1.054 176.861 175.800 0.011 0.000 1.091 145 F CA -1.342 56.655 58.000 -0.004 0.000 0.972 145 F CB 1.487 40.488 39.000 0.001 0.000 1.150 145 F HN -0.162 nan 8.300 nan 0.000 0.467 146 D N 1.535 122.056 120.400 0.201 0.000 2.183 146 D HA 0.044 4.543 4.640 -0.236 0.000 0.205 146 D C 0.172 176.561 176.300 0.149 0.000 0.962 146 D CA 1.455 55.524 54.000 0.115 0.000 0.849 146 D CB 0.312 41.131 40.800 0.032 0.000 0.978 146 D HN 0.259 nan 8.370 nan 0.000 0.488 147 L N -2.668 118.627 121.223 0.120 0.000 2.479 147 L HA 0.827 5.025 4.340 -0.236 0.000 0.255 147 L C -1.246 175.610 176.870 -0.024 0.000 1.026 147 L CA -1.819 53.109 54.840 0.147 0.000 0.842 147 L CB 1.695 43.867 42.059 0.187 0.000 1.444 147 L HN -0.190 nan 8.230 nan 0.000 0.409 148 A N 0.315 123.143 122.820 0.012 0.000 2.475 148 A HA 0.875 5.054 4.320 -0.236 0.000 0.301 148 A C -1.661 175.971 177.584 0.079 0.000 1.059 148 A CA -0.312 51.644 52.037 -0.134 0.000 0.710 148 A CB 1.185 20.132 19.000 -0.089 0.000 1.288 148 A HN 0.488 nan 8.150 nan 0.000 0.408 149 F N 2.339 122.270 119.950 -0.032 0.000 2.371 149 F HA 0.599 4.985 4.527 -0.235 0.000 0.363 149 F C 0.085 175.829 175.800 -0.092 0.000 1.122 149 F CA -1.066 56.900 58.000 -0.056 0.000 1.129 149 F CB 0.847 39.825 39.000 -0.036 0.000 1.173 149 F HN 0.544 nan 8.300 nan 0.000 0.489 150 L N 1.087 122.310 121.223 0.000 0.000 2.630 150 L HA 0.692 4.891 4.340 -0.236 0.000 0.249 150 L C -1.982 174.647 176.870 -0.402 0.000 1.130 150 L CA -1.829 52.923 54.840 -0.147 0.000 0.987 150 L CB 0.658 42.759 42.059 0.069 0.000 1.575 150 L HN 0.176 nan 8.230 nan 0.000 0.386 151 Y N -0.498 119.752 120.300 -0.084 0.000 2.420 151 Y HA 0.529 4.943 4.550 -0.227 0.000 0.334 151 Y C 0.133 176.043 175.900 0.018 0.000 1.094 151 Y CA -0.415 57.643 58.100 -0.071 0.000 1.126 151 Y CB 1.563 39.934 38.460 -0.149 0.000 1.217 151 Y HN 0.507 nan 8.280 nan 0.000 0.462 152 E N 3.197 123.526 120.200 0.215 0.000 1.802 152 E HA 0.009 4.217 4.350 -0.236 0.000 0.265 152 E C -0.886 175.836 176.600 0.203 0.000 1.168 152 E CA 0.112 56.592 56.400 0.134 0.000 1.033 152 E CB -0.230 29.511 29.700 0.068 0.000 1.095 152 E HN 0.451 nan 8.360 nan 0.000 0.436 153 H N 2.840 121.954 119.070 0.073 0.000 3.096 153 H HA 0.044 4.459 4.556 -0.235 0.000 0.335 153 H C -0.590 174.751 175.328 0.020 0.000 0.990 153 H CA -0.323 55.752 56.048 0.045 0.000 1.393 153 H CB 0.740 30.507 29.762 0.009 0.000 1.742 153 H HN 0.328 nan 8.280 nan 0.000 0.501 154 D N 3.110 123.291 120.400 -0.364 0.000 3.059 154 D HA -0.198 4.300 4.640 -0.236 0.000 0.220 154 D C 0.279 176.535 176.300 -0.074 0.000 1.169 154 D CA 0.747 54.615 54.000 -0.220 0.000 0.902 154 D CB -0.866 39.831 40.800 -0.172 0.000 1.116 154 D HN 0.504 nan 8.370 nan 0.000 0.417 155 L N 1.064 122.261 121.223 -0.043 0.000 2.426 155 L HA 0.145 4.344 4.340 -0.236 0.000 0.271 155 L C 1.190 178.038 176.870 -0.037 0.000 1.169 155 L CA -0.023 54.804 54.840 -0.021 0.000 0.836 155 L CB 0.448 42.495 42.059 -0.018 0.000 1.112 155 L HN 0.028 nan 8.230 nan 0.000 0.465 156 D N -0.486 119.898 120.400 -0.028 0.000 2.437 156 D HA 0.168 4.667 4.640 -0.236 0.000 0.259 156 D C 0.880 177.159 176.300 -0.035 0.000 1.118 156 D CA -0.458 53.524 54.000 -0.029 0.000 1.017 156 D CB 0.945 41.734 40.800 -0.019 0.000 1.120 156 D HN 0.464 nan 8.370 nan 0.000 0.541 157 S N -1.334 114.347 115.700 -0.032 0.000 2.507 157 S HA -0.188 4.141 4.470 -0.236 0.000 0.235 157 S C 1.772 176.353 174.600 -0.033 0.000 0.988 157 S CA 1.071 59.251 58.200 -0.035 0.000 0.944 157 S CB -1.299 61.885 63.200 -0.026 0.000 0.762 157 S HN 0.695 nan 8.310 nan 0.000 0.526 158 T N 0.141 114.681 114.554 -0.024 0.000 2.904 158 T HA 0.167 4.376 4.350 -0.236 0.000 0.267 158 T C 0.805 175.487 174.700 -0.030 0.000 1.059 158 T CA 0.175 62.267 62.100 -0.014 0.000 1.137 158 T CB -0.575 68.293 68.868 0.001 0.000 0.879 158 T HN 0.292 nan 8.240 nan 0.000 0.467 159 I N 2.408 122.947 120.570 -0.052 0.000 2.395 159 I HA 0.491 4.519 4.170 -0.236 0.000 0.289 159 I C 0.163 176.166 176.117 -0.191 0.000 1.023 159 I CA -1.183 60.057 61.300 -0.100 0.000 1.350 159 I CB 0.916 38.872 38.000 -0.074 0.000 1.409 159 I HN 0.409 nan 8.210 nan 0.000 0.507 160 E N 4.591 124.573 120.200 -0.364 0.000 2.179 160 E HA 0.588 4.797 4.350 -0.236 0.000 0.275 160 E C -0.700 175.422 176.600 -0.796 0.000 0.945 160 E CA -0.510 55.568 56.400 -0.536 0.000 0.792 160 E CB 1.440 30.768 29.700 -0.621 0.000 1.125 160 E HN 0.745 nan 8.360 nan 0.000 0.397 161 T N 0.979 115.194 114.554 -0.564 0.000 2.906 161 T HA 0.620 4.828 4.350 -0.236 0.000 0.295 161 T C -0.476 174.019 174.700 -0.341 0.000 1.075 161 T CA -0.899 60.910 62.100 -0.485 0.000 1.005 161 T CB 1.579 70.305 68.868 -0.236 0.000 1.136 161 T HN 0.499 nan 8.240 nan 0.000 0.498 162 E N 1.371 121.449 120.200 -0.203 0.000 2.356 162 E HA 0.473 4.681 4.350 -0.236 0.000 0.275 162 E C -2.844 173.732 176.600 -0.039 0.000 0.904 162 E CA -2.547 53.825 56.400 -0.046 0.000 0.757 162 E CB 2.682 32.453 29.700 0.118 0.000 1.232 162 E HN 0.531 nan 8.360 nan 0.000 0.442 163 P HA 0.095 nan 4.420 nan 0.000 0.271 163 P C -0.964 176.273 177.300 -0.104 0.000 1.216 163 P CA -0.361 62.696 63.100 -0.073 0.000 0.776 163 P CB 0.885 32.549 31.700 -0.061 0.000 0.881 167 P HA 0.122 nan 4.420 nan 0.000 0.266 167 P C -0.507 176.778 177.300 -0.025 0.000 1.186 167 P CA 0.365 63.441 63.100 -0.041 0.000 0.767 167 P CB 0.318 31.986 31.700 -0.054 0.000 0.820 168 Q N 2.004 121.793 119.800 -0.018 0.000 2.345 168 Q HA 0.398 4.597 4.340 -0.236 0.000 0.268 168 Q C -0.113 175.890 176.000 0.005 0.000 1.054 168 Q CA -0.621 55.190 55.803 0.014 0.000 0.835 168 Q CB 2.243 31.016 28.738 0.060 0.000 1.339 168 Q HN 0.363 nan 8.270 nan 0.000 0.447 169 R N 2.556 123.073 120.500 0.028 0.000 2.221 169 R HA 0.346 4.544 4.340 -0.236 0.000 0.327 169 R C -1.979 174.375 176.300 0.089 0.000 1.033 169 R CA -1.431 54.687 56.100 0.031 0.000 0.887 169 R CB 0.658 30.971 30.300 0.022 0.000 1.057 169 R HN 0.385 nan 8.270 nan 0.000 0.455 170 P HA 0.018 nan 4.420 nan 0.000 0.272 170 P C -1.143 176.238 177.300 0.134 0.000 1.230 170 P CA 0.057 63.243 63.100 0.143 0.000 0.788 170 P CB 0.791 32.578 31.700 0.145 0.000 0.949 171 H N -0.784 118.300 119.070 0.023 0.000 2.834 171 H HA 0.699 5.115 4.556 -0.233 0.000 0.369 171 H C -1.164 174.159 175.328 -0.007 0.000 1.174 171 H CA -1.307 54.742 56.048 0.001 0.000 1.165 171 H CB 1.212 30.981 29.762 0.012 0.000 1.820 171 H HN 0.507 nan 8.280 nan 0.000 0.558 172 A N 1.873 124.690 122.820 -0.006 0.000 2.354 172 A HA 0.426 4.605 4.320 -0.236 0.000 0.269 172 A C -0.636 176.961 177.584 0.022 0.000 1.109 172 A CA -0.640 51.379 52.037 -0.029 0.000 0.800 172 A CB 0.253 19.239 19.000 -0.023 0.000 1.045 172 A HN 0.508 nan 8.150 nan 0.000 0.489 173 L N 2.738 123.960 121.223 -0.001 0.000 2.296 173 L HA 0.721 4.920 4.340 -0.236 0.000 0.286 173 L C -0.835 176.069 176.870 0.056 0.000 1.023 173 L CA 0.007 54.873 54.840 0.043 0.000 0.812 173 L CB 0.953 43.004 42.059 -0.012 0.000 1.223 173 L HN 0.649 nan 8.230 nan 0.000 0.421 174 L N 6.389 127.635 121.223 0.039 0.000 2.434 174 L HA 0.622 4.821 4.340 -0.236 0.000 0.260 174 L C -2.359 174.534 176.870 0.038 0.000 0.983 174 L CA -1.799 53.028 54.840 -0.023 0.000 0.820 174 L CB 2.656 44.648 42.059 -0.113 0.000 1.361 174 L HN 0.462 nan 8.230 nan 0.000 0.410 175 P HA 0.047 nan 4.420 nan 0.000 0.272 175 P C 0.173 177.531 177.300 0.096 0.000 1.223 175 P CA -0.083 63.067 63.100 0.082 0.000 0.784 175 P CB 1.005 32.759 31.700 0.089 0.000 0.923 176 E N 1.884 122.124 120.200 0.067 0.000 2.169 176 E HA -0.196 4.012 4.350 -0.236 0.000 0.202 176 E C 1.748 178.384 176.600 0.060 0.000 1.016 176 E CA 1.866 58.301 56.400 0.059 0.000 0.817 176 E CB -0.519 29.205 29.700 0.040 0.000 0.736 176 E HN 0.713 nan 8.360 nan 0.000 0.462 177 G N -0.714 108.119 108.800 0.055 0.000 3.189 177 G HA2 -0.070 3.748 3.960 -0.236 0.000 0.225 177 G HA3 -0.070 3.748 3.960 -0.236 0.000 0.225 177 G C 0.288 175.199 174.900 0.018 0.000 1.159 177 G CA -0.386 44.728 45.100 0.023 0.000 0.763 177 G HN 0.204 nan 8.290 nan 0.000 0.549 178 H N 0.772 119.821 119.070 -0.035 0.000 2.871 178 H HA 0.090 4.505 4.556 -0.234 0.000 0.355 178 H C 1.846 177.090 175.328 -0.141 0.000 1.092 178 H CA 0.180 56.186 56.048 -0.070 0.000 1.420 178 H CB 0.891 30.648 29.762 -0.007 0.000 1.400 178 H HN 0.188 nan 8.280 nan 0.000 0.604 179 R N 2.678 122.843 120.500 -0.558 0.000 2.140 179 R HA -0.195 4.003 4.340 -0.236 0.000 0.250 179 R C 0.788 176.837 176.300 -0.418 0.000 1.150 179 R CA 2.240 57.985 56.100 -0.592 0.000 0.966 179 R CB -0.111 29.567 30.300 -1.036 0.000 0.869 179 R HN 0.466 nan 8.270 nan 0.000 0.445 180 F N -0.638 119.496 119.950 0.307 0.000 2.647 180 F HA 0.435 4.832 4.527 -0.217 0.000 0.300 180 F C 1.580 177.453 175.800 0.122 0.000 1.106 180 F CA -0.087 58.013 58.000 0.166 0.000 1.313 180 F CB 0.110 39.183 39.000 0.121 0.000 1.007 180 F HN 0.040 nan 8.300 nan 0.000 0.536 181 A N 0.509 123.473 122.820 0.239 0.000 2.024 181 A HA 0.031 4.209 4.320 -0.236 0.000 0.220 181 A C 2.305 179.958 177.584 0.115 0.000 1.164 181 A CA 1.716 53.847 52.037 0.156 0.000 0.643 181 A CB -0.958 18.119 19.000 0.129 0.000 0.806 181 A HN 0.438 nan 8.150 nan 0.000 0.451 182 G N -1.355 107.511 108.800 0.109 0.000 3.575 182 G HA2 0.369 4.187 3.960 -0.236 0.000 0.273 182 G HA3 0.369 4.187 3.960 -0.236 0.000 0.273 182 G C 0.345 175.294 174.900 0.081 0.000 1.053 182 G CA -0.293 44.854 45.100 0.078 0.000 0.803 182 G HN 0.530 nan 8.290 nan 0.000 0.528 183 Q N -0.555 119.312 119.800 0.112 0.000 2.312 183 Q HA 0.560 4.759 4.340 -0.236 0.000 0.236 183 Q C 1.378 177.413 176.000 0.058 0.000 0.965 183 Q CA -0.077 55.781 55.803 0.091 0.000 0.894 183 Q CB 1.662 30.471 28.738 0.118 0.000 1.225 183 Q HN 0.128 nan 8.270 nan 0.000 0.478 184 A N 1.955 124.797 122.820 0.037 0.000 1.898 184 A HA -0.071 4.108 4.320 -0.236 0.000 0.214 184 A C 0.278 177.869 177.584 0.012 0.000 1.183 184 A CA 1.098 53.147 52.037 0.022 0.000 0.622 184 A CB 0.216 19.224 19.000 0.013 0.000 0.824 184 A HN 0.723 nan 8.150 nan 0.000 0.444 185 Q N -1.888 117.911 119.800 -0.000 0.000 2.451 185 Q HA 0.680 4.879 4.340 -0.236 0.000 0.281 185 Q C -1.351 174.614 176.000 -0.058 0.000 1.099 185 Q CA -0.760 55.028 55.803 -0.025 0.000 0.806 185 Q CB 2.574 31.290 28.738 -0.037 0.000 1.419 185 Q HN 0.131 nan 8.270 nan 0.000 0.427 186 V N 0.484 120.333 119.914 -0.108 0.000 2.823 186 V HA 0.740 4.719 4.120 -0.236 0.000 0.312 186 V C -1.060 174.879 176.094 -0.257 0.000 1.072 186 V CA -0.385 61.771 62.300 -0.240 0.000 0.937 186 V CB 2.255 33.916 31.823 -0.270 0.000 1.013 186 V HN 0.919 nan 8.190 nan 0.000 0.430 187 S N 5.472 120.971 115.700 -0.334 0.000 2.565 187 S HA 0.478 4.807 4.470 -0.236 0.000 0.290 187 S C 0.856 175.301 174.600 -0.258 0.000 1.150 187 S CA -0.629 57.425 58.200 -0.243 0.000 1.058 187 S CB 1.534 64.623 63.200 -0.185 0.000 1.032 187 S HN 0.745 nan 8.310 nan 0.000 0.510 188 L N 1.977 123.082 121.223 -0.198 0.000 2.131 188 L HA -0.048 4.151 4.340 -0.236 0.000 0.210 188 L C 2.948 179.801 176.870 -0.029 0.000 1.092 188 L CA 1.300 56.041 54.840 -0.165 0.000 0.759 188 L CB -0.422 41.495 42.059 -0.236 0.000 0.903 188 L HN 0.811 nan 8.230 nan 0.000 0.435 189 R N 0.196 120.668 120.500 -0.047 0.000 2.081 189 R HA -0.183 4.016 4.340 -0.236 0.000 0.235 189 R C 1.779 178.061 176.300 -0.029 0.000 1.131 189 R CA 1.955 58.052 56.100 -0.004 0.000 0.960 189 R CB -0.040 30.249 30.300 -0.018 0.000 0.856 189 R HN 0.311 nan 8.270 nan 0.000 0.436 190 D N 0.287 120.614 120.400 -0.123 0.000 2.084 190 D HA -0.138 4.360 4.640 -0.236 0.000 0.196 190 D C 1.904 178.152 176.300 -0.086 0.000 0.985 190 D CA 1.144 55.064 54.000 -0.133 0.000 0.826 190 D CB -0.247 40.296 40.800 -0.428 0.000 0.978 190 D HN 0.188 nan 8.370 nan 0.000 0.456 191 L N 0.279 121.348 121.223 -0.257 0.000 2.081 191 L HA -0.209 3.990 4.340 -0.236 0.000 0.212 191 L C 2.471 179.176 176.870 -0.276 0.000 1.080 191 L CA 0.758 55.349 54.840 -0.415 0.000 0.754 191 L CB -0.396 41.144 42.059 -0.866 0.000 0.893 191 L HN 0.255 nan 8.230 nan 0.000 0.433 192 C N -0.042 119.233 119.300 -0.041 0.000 2.472 192 C HA -0.006 4.312 4.460 -0.236 0.000 0.278 192 C C 2.211 177.242 174.990 0.068 0.000 1.447 192 C CA -0.173 58.879 59.018 0.057 0.000 1.773 192 C CB -0.870 26.934 27.740 0.108 0.000 1.793 192 C HN 0.366 nan 8.230 nan 0.000 0.544 193 L N 1.323 122.594 121.223 0.081 0.000 2.711 193 L HA 0.264 4.463 4.340 -0.236 0.000 0.242 193 L C 0.707 177.658 176.870 0.135 0.000 1.153 193 L CA 1.282 56.180 54.840 0.097 0.000 0.898 193 L CB -1.282 40.838 42.059 0.102 0.000 1.044 193 L HN 0.486 nan 8.230 nan 0.000 0.437 194 E N -1.815 118.505 120.200 0.199 0.000 2.429 194 E HA 0.413 4.622 4.350 -0.236 0.000 0.276 194 E C -2.369 174.415 176.600 0.307 0.000 0.953 194 E CA -1.997 54.563 56.400 0.267 0.000 0.787 194 E CB 1.723 31.644 29.700 0.368 0.000 1.307 194 E HN -0.180 nan 8.360 nan 0.000 0.458 198 L N 6.493 127.660 121.223 -0.094 0.000 2.295 198 L HA 0.584 4.783 4.340 -0.236 0.000 0.285 198 L C -0.589 176.252 176.870 -0.050 0.000 1.035 198 L CA -0.497 54.291 54.840 -0.087 0.000 0.806 198 L CB 1.502 43.526 42.059 -0.058 0.000 1.214 198 L HN 0.521 nan 8.230 nan 0.000 0.426 199 L N 5.008 126.228 121.223 -0.005 0.000 2.407 199 L HA 0.245 4.444 4.340 -0.236 0.000 0.282 199 L C -0.124 176.802 176.870 0.093 0.000 1.110 199 L CA 0.574 55.451 54.840 0.063 0.000 0.863 199 L CB -0.108 42.037 42.059 0.143 0.000 1.207 199 L HN 0.579 nan 8.230 nan 0.000 0.454 200 D N 4.856 125.257 120.400 0.001 0.000 2.563 200 D HA 0.240 4.738 4.640 -0.236 0.000 0.222 200 D C -1.268 175.022 176.300 -0.016 0.000 1.145 200 D CA 0.203 54.187 54.000 -0.027 0.000 1.001 200 D CB 0.217 40.959 40.800 -0.097 0.000 1.049 200 D HN 0.297 nan 8.370 nan 0.000 0.515 201 V N 3.443 123.366 119.914 0.016 0.000 2.711 201 V HA 0.169 4.147 4.120 -0.236 0.000 0.304 201 V C -0.460 175.639 176.094 0.008 0.000 1.097 201 V CA -0.891 61.424 62.300 0.025 0.000 0.906 201 V CB 2.295 34.163 31.823 0.075 0.000 1.015 201 V HN 0.248 nan 8.190 nan 0.000 0.427 202 Q N 5.847 125.647 119.800 -0.000 0.000 2.245 202 Q HA 0.443 4.641 4.340 -0.236 0.000 0.256 202 Q C -1.976 173.979 176.000 -0.075 0.000 0.942 202 Q CA -1.796 53.931 55.803 -0.128 0.000 0.896 202 Q CB 2.334 31.008 28.738 -0.108 0.000 1.272 202 Q HN 0.471 nan 8.270 nan 0.000 0.442 203 P HA 0.096 nan 4.420 nan 0.000 0.261 203 P C 0.426 176.942 177.300 -1.307 0.000 1.352 203 P CA 0.201 62.674 63.100 -1.045 0.000 0.891 203 P CB 0.595 31.286 31.700 -1.681 0.000 1.383 204 S N 0.925 116.115 115.700 -0.850 0.000 2.359 204 S HA -0.204 4.124 4.470 -0.236 0.000 0.223 204 S C 2.071 176.221 174.600 -0.750 0.000 1.039 204 S CA 1.014 58.703 58.200 -0.852 0.000 1.042 204 S CB -0.795 62.161 63.200 -0.407 0.000 0.915 204 S HN 0.215 nan 8.310 nan 0.000 0.439 205 R N 0.774 121.100 120.500 -0.290 0.000 2.136 205 R HA -0.185 4.014 4.340 -0.236 0.000 0.242 205 R C 2.279 178.529 176.300 -0.084 0.000 1.131 205 R CA 2.244 58.312 56.100 -0.053 0.000 0.937 205 R CB -1.017 29.258 30.300 -0.041 0.000 0.863 205 R HN 0.417 nan 8.270 nan 0.000 0.435 206 T N 0.518 114.950 114.554 -0.204 0.000 2.821 206 T HA -0.122 4.087 4.350 -0.236 0.000 0.267 206 T C 1.489 176.170 174.700 -0.032 0.000 1.046 206 T CA 1.210 63.245 62.100 -0.108 0.000 1.139 206 T CB -0.367 68.417 68.868 -0.140 0.000 0.871 206 T HN 0.230 nan 8.240 nan 0.000 0.454 207 Y N 1.185 121.303 120.300 -0.303 0.000 1.993 207 Y HA -0.147 4.260 4.550 -0.238 0.000 0.267 207 Y C 2.184 177.975 175.900 -0.182 0.000 1.155 207 Y CA 0.523 58.418 58.100 -0.341 0.000 1.105 207 Y CB -1.444 36.642 38.460 -0.624 0.000 0.960 207 Y HN 0.199 nan 8.280 nan 0.000 0.486 208 F N -0.866 119.168 119.950 0.140 0.000 2.126 208 F HA -0.184 4.184 4.527 -0.265 0.000 0.299 208 F C 2.492 178.393 175.800 0.167 0.000 1.096 208 F CA 1.047 59.108 58.000 0.101 0.000 1.255 208 F CB -1.484 37.579 39.000 0.106 0.000 0.997 208 F HN -0.170 nan 8.300 nan 0.000 0.479 209 V N -0.240 119.892 119.914 0.364 0.000 2.591 209 V HA -0.190 3.788 4.120 -0.236 0.000 0.249 209 V C 2.407 178.683 176.094 0.303 0.000 1.053 209 V CA 1.562 64.087 62.300 0.375 0.000 1.068 209 V CB -0.993 30.961 31.823 0.218 0.000 0.689 209 V HN 0.484 nan 8.190 nan 0.000 0.462 210 S N 0.815 116.624 115.700 0.181 0.000 2.382 210 S HA -0.182 4.146 4.470 -0.236 0.000 0.228 210 S C 1.977 176.634 174.600 0.094 0.000 1.027 210 S CA 1.480 59.753 58.200 0.122 0.000 0.991 210 S CB -0.761 62.490 63.200 0.084 0.000 0.823 210 S HN 0.509 nan 8.310 nan 0.000 0.469 211 L N -0.153 121.099 121.223 0.048 0.000 1.991 211 L HA -0.186 4.013 4.340 -0.236 0.000 0.221 211 L C 2.627 179.449 176.870 -0.080 0.000 1.079 211 L CA 2.088 56.883 54.840 -0.075 0.000 0.778 211 L CB -1.135 40.809 42.059 -0.192 0.000 0.893 211 L HN 0.236 nan 8.230 nan 0.000 0.437 212 F N 0.355 120.343 119.950 0.063 0.000 2.161 212 F HA -0.215 4.315 4.527 0.005 0.000 0.300 212 F C 3.041 178.862 175.800 0.035 0.000 1.089 212 F CA 1.713 59.742 58.000 0.049 0.000 1.282 212 F CB -1.091 37.952 39.000 0.071 0.000 1.010 212 F HN 0.199 nan 8.300 nan 0.000 0.485 213 E N 1.075 121.409 120.200 0.224 0.000 2.106 213 E HA -0.231 3.978 4.350 -0.236 0.000 0.192 213 E C 1.775 178.424 176.600 0.081 0.000 0.984 213 E CA 1.384 57.865 56.400 0.134 0.000 0.806 213 E CB -1.183 28.582 29.700 0.108 0.000 0.750 213 E HN 0.721 nan 8.360 nan 0.000 0.458 214 E N 0.175 120.409 120.200 0.057 0.000 2.338 214 E HA -0.040 4.169 4.350 -0.236 0.000 0.197 214 E C 1.785 178.398 176.600 0.022 0.000 1.007 214 E CA 0.997 57.413 56.400 0.027 0.000 0.849 214 E CB -0.285 29.417 29.700 0.004 0.000 0.774 214 E HN 0.547 nan 8.360 nan 0.000 0.506 215 L N 0.618 121.863 121.223 0.036 0.000 2.653 215 L HA 0.297 4.495 4.340 -0.236 0.000 0.231 215 L C 1.075 177.977 176.870 0.054 0.000 1.153 215 L CA 0.144 55.005 54.840 0.035 0.000 0.933 215 L CB -0.054 42.023 42.059 0.031 0.000 1.175 215 L HN 0.311 nan 8.230 nan 0.000 0.473 216 G N 1.293 110.129 108.800 0.061 0.000 2.273 216 G HA2 -0.275 3.544 3.960 -0.236 0.000 0.280 216 G HA3 -0.275 3.544 3.960 -0.236 0.000 0.280 216 G C -0.119 174.825 174.900 0.073 0.000 1.047 216 G CA 0.170 45.304 45.100 0.058 0.000 0.869 216 G HN 0.290 nan 8.290 nan 0.000 0.502 217 L N -0.265 121.028 121.223 0.117 0.000 2.342 217 L HA 0.694 4.892 4.340 -0.236 0.000 0.271 217 L C 0.116 177.048 176.870 0.104 0.000 1.008 217 L CA -0.865 54.050 54.840 0.125 0.000 0.818 217 L CB 2.390 44.574 42.059 0.208 0.000 1.296 217 L HN 0.113 nan 8.230 nan 0.000 0.427 218 T N 2.256 116.821 114.554 0.017 0.000 2.786 218 T HA 0.452 4.661 4.350 -0.236 0.000 0.283 218 T C -2.409 172.192 174.700 -0.164 0.000 0.992 218 T CA -1.086 60.986 62.100 -0.047 0.000 0.954 218 T CB 1.533 70.390 68.868 -0.019 0.000 0.934 218 T HN 0.357 nan 8.240 nan 0.000 0.440 219 P HA 0.304 nan 4.420 nan 0.000 0.276 219 P C -0.664 176.524 177.300 -0.187 0.000 1.244 219 P CA -0.686 62.154 63.100 -0.433 0.000 0.801 219 P CB 0.684 31.893 31.700 -0.819 0.000 1.006 220 N N 1.651 120.287 118.700 -0.107 0.000 2.521 220 N HA 0.160 4.758 4.740 -0.236 0.000 0.236 220 N C -0.522 174.957 175.510 -0.051 0.000 1.067 220 N CA -0.316 52.707 53.050 -0.045 0.000 0.939 220 N CB -0.781 37.709 38.487 0.005 0.000 1.201 220 N HN 0.267 nan 8.380 nan 0.000 0.511 221 I N 3.002 123.534 120.570 -0.062 0.000 2.329 221 I HA 0.131 4.159 4.170 -0.236 0.000 0.295 221 I C 1.302 177.404 176.117 -0.025 0.000 1.109 221 I CA -0.445 60.815 61.300 -0.066 0.000 1.297 221 I CB 0.795 38.753 38.000 -0.070 0.000 1.433 221 I HN 0.559 nan 8.210 nan 0.000 0.509 222 A N 7.004 129.824 122.820 0.000 0.000 2.016 222 A HA 0.066 4.244 4.320 -0.236 0.000 0.217 222 A C 0.481 178.145 177.584 0.132 0.000 1.162 222 A CA 0.984 53.055 52.037 0.057 0.000 0.662 222 A CB 0.175 19.221 19.000 0.076 0.000 0.812 222 A HN 0.653 nan 8.150 nan 0.000 0.450 223 F N -0.958 118.935 119.950 -0.096 0.000 2.669 223 F HA 0.457 4.841 4.527 -0.238 0.000 0.315 223 F C -0.701 175.039 175.800 -0.101 0.000 1.109 223 F CA -0.277 57.660 58.000 -0.105 0.000 1.028 223 F CB 0.992 39.908 39.000 -0.141 0.000 1.287 223 F HN 0.026 nan 8.300 nan 0.000 0.452 224 S N 3.867 119.055 115.700 -0.853 0.000 2.542 224 S HA 0.885 5.214 4.470 -0.236 0.000 0.293 224 S C -1.188 172.854 174.600 -0.929 0.000 1.089 224 S CA -0.285 57.543 58.200 -0.621 0.000 0.961 224 S CB 1.909 64.915 63.200 -0.324 0.000 1.062 224 S HN 1.147 nan 8.310 nan 0.000 0.483 225 S N 1.622 117.060 115.700 -0.436 0.000 2.537 225 S HA 0.636 4.965 4.470 -0.236 0.000 0.270 225 S C -2.504 172.036 174.600 -0.100 0.000 1.142 225 S CA -1.380 56.667 58.200 -0.255 0.000 0.870 225 S CB 1.859 65.036 63.200 -0.039 0.000 1.112 225 S HN 0.588 nan 8.310 nan 0.000 0.466 226 P HA 0.061 nan 4.420 nan 0.000 0.229 226 P C 0.353 177.638 177.300 -0.025 0.000 1.160 226 P CA 0.340 63.413 63.100 -0.045 0.000 0.777 226 P CB -0.011 31.656 31.700 -0.054 0.000 0.814 227 S N -0.032 115.659 115.700 -0.015 0.000 2.439 227 S HA 0.231 4.560 4.470 -0.236 0.000 0.282 227 S C 1.192 175.785 174.600 -0.013 0.000 1.170 227 S CA -0.734 57.457 58.200 -0.014 0.000 1.054 227 S CB -0.380 62.812 63.200 -0.012 0.000 0.956 227 S HN -0.082 nan 8.310 nan 0.000 0.490 228 I N 3.655 124.216 120.570 -0.015 0.000 2.208 228 I HA -0.088 3.941 4.170 -0.236 0.000 0.245 228 I C 1.199 177.274 176.117 -0.070 0.000 1.097 228 I CA 1.176 62.467 61.300 -0.016 0.000 1.363 228 I CB -0.019 37.987 38.000 0.010 0.000 1.051 228 I HN 0.637 nan 8.210 nan 0.000 0.413 232 R N 1.507 121.982 120.500 -0.042 0.000 2.081 232 R HA 0.065 4.264 4.340 -0.236 0.000 0.235 232 R C 1.482 177.766 176.300 -0.027 0.000 1.131 232 R CA 1.317 57.397 56.100 -0.033 0.000 0.960 232 R CB -0.525 29.750 30.300 -0.042 0.000 0.856 232 R HN 0.585 nan 8.270 nan 0.000 0.436 236 G N 0.071 108.904 108.800 0.054 0.000 2.462 236 G HA2 -0.225 3.593 3.960 -0.236 0.000 0.220 236 G HA3 -0.225 3.593 3.960 -0.236 0.000 0.220 236 G C 1.098 176.018 174.900 0.033 0.000 1.121 236 G CA 1.178 46.305 45.100 0.046 0.000 0.758 236 G HN 0.486 nan 8.290 nan 0.000 0.559 237 Q N -0.457 119.372 119.800 0.049 0.000 2.319 237 Q HA 0.204 4.403 4.340 -0.236 0.000 0.202 237 Q C 1.590 177.442 176.000 -0.246 0.000 0.896 237 Q CA 0.573 56.353 55.803 -0.038 0.000 0.942 237 Q CB 0.735 29.530 28.738 0.095 0.000 1.083 237 Q HN 0.544 nan 8.270 nan 0.000 0.510 238 G N 0.632 109.352 108.800 -0.133 0.000 2.132 238 G HA2 -0.262 3.557 3.960 -0.236 0.000 0.234 238 G HA3 -0.262 3.557 3.960 -0.236 0.000 0.234 238 G C 0.368 175.142 174.900 -0.210 0.000 0.989 238 G CA 0.023 45.028 45.100 -0.158 0.000 0.676 238 G HN 0.352 nan 8.290 nan 0.000 0.522 239 F N 0.975 120.918 119.950 -0.012 0.000 2.661 239 F HA 0.436 4.819 4.527 -0.239 0.000 0.298 239 F C 1.866 177.664 175.800 -0.003 0.000 1.137 239 F CA 1.580 59.563 58.000 -0.028 0.000 1.454 239 F CB 0.474 39.419 39.000 -0.092 0.000 1.103 239 F HN 0.655 nan 8.300 nan 0.000 0.577 240 G N -0.928 107.968 108.800 0.161 0.000 2.315 240 G HA2 0.319 4.138 3.960 -0.236 0.000 0.294 240 G HA3 0.319 4.138 3.960 -0.236 0.000 0.294 240 G C -1.619 173.346 174.900 0.109 0.000 1.300 240 G CA -0.906 44.269 45.100 0.125 0.000 0.843 240 G HN -0.006 nan 8.290 nan 0.000 0.527 241 F N -0.112 119.868 119.950 0.050 0.000 2.408 241 F HA 0.920 5.302 4.527 -0.241 0.000 0.325 241 F C 0.279 176.072 175.800 -0.011 0.000 1.082 241 F CA -0.716 57.274 58.000 -0.017 0.000 1.032 241 F CB 1.911 40.891 39.000 -0.033 0.000 1.259 241 F HN 0.726 nan 8.300 nan 0.000 0.503 242 S N 0.926 116.575 115.700 -0.085 0.000 2.661 242 S HA 0.786 5.115 4.470 -0.236 0.000 0.285 242 S C -1.876 172.701 174.600 -0.038 0.000 1.138 242 S CA -0.636 57.427 58.200 -0.229 0.000 0.855 242 S CB 1.329 64.393 63.200 -0.226 0.000 1.136 242 S HN 0.638 nan 8.310 nan 0.000 0.484 243 L N 2.658 123.706 121.223 -0.292 0.000 2.325 243 L HA 0.697 4.896 4.340 -0.236 0.000 0.281 243 L C -0.909 175.425 176.870 -0.894 0.000 1.004 243 L CA -0.049 54.514 54.840 -0.461 0.000 0.823 243 L CB 1.007 42.858 42.059 -0.348 0.000 1.236 243 L HN 0.648 nan 8.230 nan 0.000 0.415 244 L N 2.757 123.576 121.223 -0.673 0.000 2.341 244 L HA 0.626 4.825 4.340 -0.236 0.000 0.254 244 L C 0.364 177.178 176.870 -0.094 0.000 1.040 244 L CA -0.578 54.022 54.840 -0.400 0.000 0.837 244 L CB 2.341 44.236 42.059 -0.273 0.000 1.425 244 L HN 0.281 nan 8.230 nan 0.000 0.414 245 V N -1.525 118.532 119.914 0.238 0.000 3.137 245 V HA 0.138 4.117 4.120 -0.236 0.000 0.236 245 V C 0.808 177.085 176.094 0.306 0.000 1.260 245 V CA 0.500 62.994 62.300 0.323 0.000 1.244 245 V CB 1.234 33.220 31.823 0.272 0.000 1.016 245 V HN 0.808 nan 8.190 nan 0.000 0.477 246 T N 4.214 118.924 114.554 0.259 0.000 2.905 246 T HA 0.199 4.408 4.350 -0.236 0.000 0.299 246 T C 0.011 174.804 174.700 0.155 0.000 1.024 246 T CA 0.497 62.699 62.100 0.170 0.000 1.151 246 T CB -0.110 68.830 68.868 0.121 0.000 0.987 246 T HN 0.531 nan 8.240 nan 0.000 0.535 247 R N 3.665 124.195 120.500 0.050 0.000 2.363 247 R HA 0.303 4.502 4.340 -0.236 0.000 0.297 247 R C -2.629 173.615 176.300 -0.094 0.000 1.208 247 R CA -1.688 54.407 56.100 -0.008 0.000 1.121 247 R CB 0.653 30.929 30.300 -0.040 0.000 1.124 247 R HN 0.437 nan 8.270 nan 0.000 0.561 248 P HA 0.024 nan 4.420 nan 0.000 0.271 248 P C 0.141 177.384 177.300 -0.095 0.000 1.238 248 P CA -0.155 62.873 63.100 -0.119 0.000 0.794 248 P CB 0.689 32.379 31.700 -0.018 0.000 0.959 249 H N -2.395 116.693 119.070 0.029 0.000 2.525 249 H HA 0.132 4.547 4.556 -0.235 0.000 0.275 249 H C 0.622 175.969 175.328 0.032 0.000 0.984 249 H CA 0.120 56.186 56.048 0.029 0.000 1.264 249 H CB 0.412 30.193 29.762 0.032 0.000 1.432 249 H HN 0.218 nan 8.280 nan 0.000 0.549 250 S N 0.840 116.623 115.700 0.139 0.000 2.537 250 S HA -0.004 4.325 4.470 -0.236 0.000 0.275 250 S C 1.087 175.738 174.600 0.085 0.000 1.272 250 S CA -0.682 57.580 58.200 0.104 0.000 1.050 250 S CB 0.706 63.965 63.200 0.099 0.000 0.961 250 S HN 0.519 nan 8.310 nan 0.000 0.496 251 E N 1.830 122.075 120.200 0.074 0.000 2.489 251 E HA 0.064 4.272 4.350 -0.236 0.000 0.193 251 E C 0.039 176.679 176.600 0.065 0.000 1.057 251 E CA -0.063 56.377 56.400 0.065 0.000 0.866 251 E CB -0.091 29.643 29.700 0.056 0.000 0.916 251 E HN 0.362 nan 8.360 nan 0.000 0.500 252 C N 1.963 121.307 119.300 0.073 0.000 2.443 252 C HA 0.417 4.735 4.460 -0.236 0.000 0.369 252 C C 0.955 176.002 174.990 0.094 0.000 1.241 252 C CA -0.358 58.706 59.018 0.078 0.000 2.413 252 C CB 0.970 28.758 27.740 0.079 0.000 2.451 252 C HN 0.485 nan 8.230 nan 0.000 0.595 253 T N -0.909 113.704 114.554 0.098 0.000 2.948 253 T HA 0.344 4.553 4.350 -0.236 0.000 0.285 253 T C 0.744 175.575 174.700 0.218 0.000 1.019 253 T CA -0.323 61.847 62.100 0.116 0.000 1.013 253 T CB 0.481 69.386 68.868 0.062 0.000 1.117 253 T HN 0.535 nan 8.240 nan 0.000 0.533 254 Y N 1.531 121.845 120.300 0.024 0.000 2.151 254 Y HA -0.135 4.275 4.550 -0.233 0.000 0.284 254 Y C 2.495 178.406 175.900 0.019 0.000 1.166 254 Y CA 1.829 59.941 58.100 0.020 0.000 1.163 254 Y CB -0.727 37.744 38.460 0.018 0.000 0.974 254 Y HN 0.813 nan 8.280 nan 0.000 0.511 255 D N -2.337 118.176 120.400 0.189 0.000 2.347 255 D HA 0.040 4.538 4.640 -0.236 0.000 0.215 255 D C 1.732 178.078 176.300 0.076 0.000 0.976 255 D CA 1.145 55.209 54.000 0.106 0.000 0.884 255 D CB -0.010 40.841 40.800 0.085 0.000 0.915 255 D HN 0.416 nan 8.370 nan 0.000 0.526 256 G N 0.474 109.324 108.800 0.084 0.000 2.184 256 G HA2 -0.206 3.613 3.960 -0.236 0.000 0.206 256 G HA3 -0.206 3.613 3.960 -0.236 0.000 0.206 256 G C 0.173 175.104 174.900 0.052 0.000 0.995 256 G CA -0.358 44.779 45.100 0.061 0.000 0.651 256 G HN 0.207 nan 8.290 nan 0.000 0.511 257 K N 0.585 121.018 120.400 0.054 0.000 2.185 257 K HA 0.448 4.626 4.320 -0.236 0.000 0.271 257 K C 0.321 176.950 176.600 0.047 0.000 1.013 257 K CA -0.312 56.002 56.287 0.044 0.000 0.943 257 K CB 0.906 33.429 32.500 0.039 0.000 0.998 257 K HN 0.004 nan 8.250 nan 0.000 0.468 258 K N 1.149 121.574 120.400 0.042 0.000 2.098 258 K HA 0.429 4.607 4.320 -0.236 0.000 0.261 258 K C -0.326 176.302 176.600 0.048 0.000 0.987 258 K CA -0.790 55.524 56.287 0.045 0.000 0.916 258 K CB 1.530 34.054 32.500 0.040 0.000 1.039 258 K HN 0.238 nan 8.250 nan 0.000 0.455 259 V N 1.941 121.887 119.914 0.054 0.000 2.925 259 V HA 0.474 4.452 4.120 -0.236 0.000 0.311 259 V C -0.618 175.515 176.094 0.065 0.000 1.104 259 V CA -0.774 61.562 62.300 0.059 0.000 0.954 259 V CB 2.599 34.457 31.823 0.058 0.000 1.022 259 V HN 0.473 nan 8.190 nan 0.000 0.427 263 D N 2.824 123.253 120.400 0.047 0.000 2.419 263 D HA 0.350 4.848 4.640 -0.236 0.000 0.236 263 D C 0.000 176.296 176.300 -0.008 0.000 1.165 263 D CA 0.341 54.360 54.000 0.032 0.000 0.882 263 D CB 0.865 41.672 40.800 0.011 0.000 1.201 263 D HN 0.405 nan 8.370 nan 0.000 0.443 264 L N 1.520 122.730 121.223 -0.023 0.000 2.312 264 L HA 0.285 4.484 4.340 -0.236 0.000 0.281 264 L C 1.567 178.395 176.870 -0.070 0.000 1.070 264 L CA -0.673 54.124 54.840 -0.071 0.000 0.805 264 L CB 1.397 43.402 42.059 -0.089 0.000 1.174 264 L HN 0.442 nan 8.230 nan 0.000 0.434 265 A N 2.776 125.542 122.820 -0.091 0.000 1.883 265 A HA -0.139 4.039 4.320 -0.236 0.000 0.217 265 A C 0.850 178.393 177.584 -0.067 0.000 1.186 265 A CA 1.132 53.124 52.037 -0.076 0.000 0.624 265 A CB -0.392 18.554 19.000 -0.090 0.000 0.822 265 A HN 0.760 nan 8.150 nan 0.000 0.444 266 E N 0.591 120.743 120.200 -0.081 0.000 2.373 266 E HA 0.328 4.536 4.350 -0.236 0.000 0.267 266 E C -2.430 174.131 176.600 -0.064 0.000 1.032 266 E CA -1.868 54.488 56.400 -0.073 0.000 0.889 266 E CB 0.252 29.899 29.700 -0.089 0.000 0.984 266 E HN 0.307 nan 8.360 nan 0.000 0.425 267 P HA 0.060 nan 4.420 nan 0.000 0.276 267 P C -0.972 176.295 177.300 -0.055 0.000 1.264 267 P CA -0.175 62.897 63.100 -0.047 0.000 0.769 267 P CB 0.500 32.176 31.700 -0.040 0.000 0.840 268 V N -0.202 119.678 119.914 -0.056 0.000 3.206 268 V HA 0.932 4.910 4.120 -0.236 0.000 0.305 268 V C -0.812 175.243 176.094 -0.065 0.000 1.257 268 V CA -1.033 61.227 62.300 -0.067 0.000 1.057 268 V CB 1.890 33.666 31.823 -0.079 0.000 1.075 268 V HN 0.604 nan 8.190 nan 0.000 0.443 269 S N 0.480 116.126 115.700 -0.090 0.000 2.560 269 S HA 0.739 5.067 4.470 -0.236 0.000 0.283 269 S C -0.589 173.901 174.600 -0.184 0.000 1.141 269 S CA 0.184 58.322 58.200 -0.103 0.000 0.902 269 S CB 1.681 64.829 63.200 -0.087 0.000 1.104 269 S HN 1.997 nan 8.310 nan 0.000 0.454 270 T N 1.015 115.437 114.554 -0.220 0.000 2.949 270 T HA 0.803 5.011 4.350 -0.236 0.000 0.287 270 T C 0.176 174.707 174.700 -0.280 0.000 1.034 270 T CA -0.664 61.179 62.100 -0.427 0.000 1.018 270 T CB 1.223 69.766 68.868 -0.542 0.000 1.135 270 T HN 0.874 nan 8.240 nan 0.000 0.532 271 S N -0.074 115.433 115.700 -0.322 0.000 2.632 271 S HA 0.660 4.989 4.470 -0.236 0.000 0.271 271 S C 0.688 175.320 174.600 0.053 0.000 1.260 271 S CA -0.769 57.370 58.200 -0.100 0.000 1.010 271 S CB 0.698 63.869 63.200 -0.048 0.000 0.965 271 S HN 1.168 nan 8.310 nan 0.000 0.534 272 G N 0.310 109.143 108.800 0.055 0.000 2.537 272 G HA2 0.475 4.293 3.960 -0.236 0.000 0.273 272 G HA3 0.475 4.293 3.960 -0.236 0.000 0.273 272 G C -0.258 174.658 174.900 0.026 0.000 1.189 272 G CA -1.080 44.061 45.100 0.068 0.000 0.881 272 G HN 0.757 nan 8.290 nan 0.000 0.535 273 L N 0.535 121.673 121.223 -0.142 0.000 2.559 273 L HA 0.246 4.445 4.340 -0.236 0.000 0.282 273 L C 0.996 177.704 176.870 -0.270 0.000 1.232 273 L CA -0.135 54.456 54.840 -0.415 0.000 0.885 273 L CB 0.558 42.382 42.059 -0.391 0.000 1.131 273 L HN 0.588 nan 8.230 nan 0.000 0.498 274 A N 3.819 126.500 122.820 -0.231 0.000 2.325 274 A HA 0.763 4.941 4.320 -0.236 0.000 0.333 274 A C -0.132 177.420 177.584 -0.053 0.000 1.155 274 A CA -0.448 51.510 52.037 -0.131 0.000 0.814 274 A CB 1.368 20.317 19.000 -0.084 0.000 1.206 274 A HN 0.795 nan 8.150 nan 0.000 0.482 275 A N 0.546 123.377 122.820 0.018 0.000 2.340 275 A HA 0.704 4.882 4.320 -0.236 0.000 0.268 275 A C 0.266 177.948 177.584 0.163 0.000 1.100 275 A CA 0.282 52.491 52.037 0.287 0.000 0.803 275 A CB 0.308 19.566 19.000 0.430 0.000 1.043 275 A HN 2.350 nan 8.150 nan 0.000 0.488 276 A N 1.391 124.362 122.820 0.252 0.000 2.427 276 A HA 0.766 4.945 4.320 -0.236 0.000 0.298 276 A C -0.919 176.804 177.584 0.232 0.000 1.036 276 A CA -0.411 51.630 52.037 0.007 0.000 0.701 276 A CB 0.566 19.571 19.000 0.010 0.000 1.250 276 A HN 1.792 nan 8.150 nan 0.000 0.412 277 W N 1.053 122.388 121.300 0.058 0.000 3.003 277 W HA 0.740 5.260 4.660 -0.235 0.000 0.362 277 W C -1.679 174.868 176.519 0.047 0.000 1.213 277 W CA -1.179 56.198 57.345 0.054 0.000 1.157 277 W CB 0.735 30.225 29.460 0.050 0.000 1.493 277 W HN 0.525 nan 8.180 nan 0.000 0.589 278 L N 2.776 124.172 121.223 0.287 0.000 2.367 278 L HA 0.171 4.370 4.340 -0.236 0.000 0.275 278 L C 1.409 178.409 176.870 0.216 0.000 1.129 278 L CA -0.333 54.604 54.840 0.162 0.000 0.839 278 L CB 1.029 43.178 42.059 0.149 0.000 1.133 278 L HN 0.720 nan 8.230 nan 0.000 0.453 279 K N 2.055 122.507 120.400 0.087 0.000 2.063 279 K HA -0.196 3.983 4.320 -0.236 0.000 0.208 279 K C 1.998 178.681 176.600 0.139 0.000 1.048 279 K CA 1.457 57.808 56.287 0.106 0.000 0.928 279 K CB 0.009 32.529 32.500 0.034 0.000 0.713 279 K HN 0.472 nan 8.250 nan 0.000 0.442 280 R N 0.635 121.197 120.500 0.103 0.000 2.090 280 R HA -0.008 4.191 4.340 -0.236 0.000 0.228 280 R C 0.863 177.220 176.300 0.095 0.000 1.110 280 R CA 0.780 56.931 56.100 0.084 0.000 0.973 280 R CB 0.022 30.357 30.300 0.059 0.000 0.869 280 R HN 0.123 nan 8.270 nan 0.000 0.440 281 A N 0.244 123.137 122.820 0.122 0.000 2.251 281 A HA 0.250 4.429 4.320 -0.236 0.000 0.278 281 A C -0.156 177.521 177.584 0.154 0.000 1.206 281 A CA -0.129 51.976 52.037 0.114 0.000 0.822 281 A CB 0.668 19.740 19.000 0.121 0.000 1.187 281 A HN 0.289 nan 8.150 nan 0.000 0.504 282 Q N -1.919 117.931 119.800 0.083 0.000 2.885 282 Q HA 0.454 4.653 4.340 -0.236 0.000 0.353 282 Q C -1.567 174.307 176.000 -0.211 0.000 0.784 282 Q CA -0.577 55.248 55.803 0.037 0.000 0.840 282 Q CB 1.057 29.822 28.738 0.046 0.000 1.306 282 Q HN 0.632 nan 8.270 nan 0.000 0.510 283 L N 1.991 122.968 121.223 -0.411 0.000 2.275 283 L HA 0.331 4.530 4.340 -0.236 0.000 0.288 283 L C 0.726 177.463 176.870 -0.223 0.000 1.046 283 L CA -0.487 54.092 54.840 -0.435 0.000 0.805 283 L CB 1.379 43.020 42.059 -0.697 0.000 1.193 283 L HN 0.728 nan 8.230 nan 0.000 0.426 284 T N -1.153 113.307 114.554 -0.157 0.000 2.855 284 T HA -0.066 4.143 4.350 -0.236 0.000 0.322 284 T C 1.231 175.868 174.700 -0.105 0.000 1.088 284 T CA -0.158 61.881 62.100 -0.102 0.000 1.104 284 T CB 1.260 70.082 68.868 -0.076 0.000 0.996 284 T HN 0.514 nan 8.240 nan 0.000 0.549 285 K N 1.898 122.254 120.400 -0.074 0.000 2.113 285 K HA -0.048 4.130 4.320 -0.236 0.000 0.208 285 K C -0.963 175.595 176.600 -0.070 0.000 1.047 285 K CA 1.680 57.928 56.287 -0.066 0.000 0.928 285 K CB -1.881 30.592 32.500 -0.045 0.000 0.716 285 K HN 0.767 nan 8.250 nan 0.000 0.446 286 P HA 0.065 nan 4.420 nan 0.000 0.215 286 P C 1.445 178.715 177.300 -0.050 0.000 1.157 286 P CA 1.855 64.923 63.100 -0.053 0.000 0.859 286 P CB -0.341 31.333 31.700 -0.044 0.000 0.786 287 A N 0.007 122.773 122.820 -0.089 0.000 1.948 287 A HA -0.266 3.913 4.320 -0.236 0.000 0.220 287 A C 2.422 179.957 177.584 -0.081 0.000 1.177 287 A CA 2.061 54.044 52.037 -0.089 0.000 0.636 287 A CB -1.145 17.769 19.000 -0.142 0.000 0.815 287 A HN -0.027 nan 8.150 nan 0.000 0.449 288 R N 0.112 120.538 120.500 -0.124 0.000 2.075 288 R HA 0.030 4.228 4.340 -0.236 0.000 0.232 288 R C 1.912 178.199 176.300 -0.023 0.000 1.126 288 R CA 1.570 57.597 56.100 -0.121 0.000 0.963 288 R CB -1.116 29.110 30.300 -0.124 0.000 0.858 288 R HN 0.544 nan 8.270 nan 0.000 0.435 289 L N -0.475 120.755 121.223 0.013 0.000 2.046 289 L HA -0.157 4.041 4.340 -0.236 0.000 0.208 289 L C 2.262 179.278 176.870 0.242 0.000 1.077 289 L CA 1.391 56.295 54.840 0.105 0.000 0.747 289 L CB -0.537 41.514 42.059 -0.014 0.000 0.896 289 L HN 0.145 nan 8.230 nan 0.000 0.432 290 F N 0.205 120.074 119.950 -0.136 0.000 2.134 290 F HA -0.183 4.203 4.527 -0.235 0.000 0.299 290 F C 2.212 177.985 175.800 -0.045 0.000 1.097 290 F CA 1.378 59.109 58.000 -0.448 0.000 1.264 290 F CB -0.274 38.264 39.000 -0.770 0.000 1.001 290 F HN -0.248 nan 8.300 nan 0.000 0.479 291 V N 0.060 119.932 119.914 -0.071 0.000 2.548 291 V HA -0.234 3.744 4.120 -0.236 0.000 0.249 291 V C 1.972 178.016 176.094 -0.082 0.000 1.055 291 V CA 1.962 64.216 62.300 -0.077 0.000 1.065 291 V CB -0.660 31.180 31.823 0.029 0.000 0.681 291 V HN 0.237 nan 8.190 nan 0.000 0.462 292 D N -0.916 119.482 120.400 -0.004 0.000 2.123 292 D HA -0.155 4.344 4.640 -0.236 0.000 0.200 292 D C 1.913 178.240 176.300 0.045 0.000 0.976 292 D CA 1.261 55.276 54.000 0.026 0.000 0.831 292 D CB -0.278 40.566 40.800 0.075 0.000 0.974 292 D HN 0.550 nan 8.370 nan 0.000 0.469 293 Y N 1.248 121.557 120.300 0.014 0.000 2.165 293 Y HA -0.270 4.139 4.550 -0.235 0.000 0.286 293 Y C 2.301 178.165 175.900 -0.060 0.000 1.155 293 Y CA 1.307 59.453 58.100 0.076 0.000 1.164 293 Y CB -0.442 38.224 38.460 0.344 0.000 0.978 293 Y HN -0.014 nan 8.280 nan 0.000 0.513 294 C N 0.677 119.824 119.300 -0.255 0.000 2.446 294 C HA -0.117 4.202 4.460 -0.236 0.000 0.277 294 C C 2.807 177.569 174.990 -0.380 0.000 1.275 294 C CA 1.351 60.126 59.018 -0.406 0.000 1.727 294 C CB -1.312 26.131 27.740 -0.494 0.000 2.010 294 C HN 0.595 nan 8.230 nan 0.000 0.486 295 R N 1.293 121.616 120.500 -0.295 0.000 2.073 295 R HA -0.177 4.022 4.340 -0.236 0.000 0.234 295 R C 2.330 178.501 176.300 -0.216 0.000 1.134 295 R CA 1.881 57.833 56.100 -0.247 0.000 0.952 295 R CB -0.541 29.662 30.300 -0.161 0.000 0.850 295 R HN 0.638 nan 8.270 nan 0.000 0.433 296 E N 0.082 120.169 120.200 -0.189 0.000 2.058 296 E HA -0.248 3.960 4.350 -0.236 0.000 0.194 296 E C 1.806 178.276 176.600 -0.215 0.000 0.997 296 E CA 1.418 57.719 56.400 -0.165 0.000 0.801 296 E CB 0.034 29.660 29.700 -0.122 0.000 0.746 296 E HN 0.432 nan 8.360 nan 0.000 0.450 297 Q N -0.089 119.512 119.800 -0.333 0.000 2.224 297 Q HA -0.057 4.141 4.340 -0.236 0.000 0.203 297 Q C 2.205 178.063 176.000 -0.236 0.000 0.970 297 Q CA 0.665 56.281 55.803 -0.311 0.000 0.865 297 Q CB -0.025 28.444 28.738 -0.449 0.000 0.922 297 Q HN 0.389 nan 8.270 nan 0.000 0.445 298 L N 0.435 121.489 121.223 -0.281 0.000 2.645 298 L HA 0.116 4.315 4.340 -0.236 0.000 0.235 298 L C 1.187 177.935 176.870 -0.203 0.000 1.150 298 L CA -0.308 54.355 54.840 -0.294 0.000 0.911 298 L CB -0.299 41.500 42.059 -0.433 0.000 1.077 298 L HN -0.001 nan 8.230 nan 0.000 0.438 299 G N 0.000 108.707 108.800 -0.155 0.000 5.446 299 G HA2 0.000 3.819 3.960 -0.236 0.000 0.244 299 G HA3 0.000 3.819 3.960 -0.236 0.000 0.244 299 G CA 0.000 45.037 45.100 -0.105 0.000 0.502 299 G HN 0.000 nan 8.290 nan 0.000 0.925