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 2qqa_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLVDTTAMYL RTIYELEEEG VTPLRARIAE RLEQSGPTVS QTVARMERDG DATA SEQUENCE LVVVASDRSL QMTPTGRTLA TAVMRKHRLA ERLLTDIIGL DINKVHDEAD DATA SEQUENCE RWEHVMSDEV ERRLVKVLKD VSRSPFGNPI PGLDELGVXX XXXXAPGTRV DATA SEQUENCE IDAATSMPRK VRIVQINEIF QVETDQFTQL LDADIRVGSE VEIVDRDGHI DATA SEQUENCE TLSHNGKDVE LLDDLAHTIR IEEL 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.323 176.300 0.038 0.000 2.045 3 D CA 0.000 54.019 54.000 0.032 0.000 0.868 3 D CB 0.000 40.820 40.800 0.033 0.000 0.688 4 L N 1.485 122.722 121.223 0.023 0.000 2.376 4 L HA -0.031 4.310 4.340 0.002 0.000 0.219 4 L C 1.742 178.562 176.870 -0.082 0.000 1.133 4 L CA 0.648 55.495 54.840 0.013 0.000 0.816 4 L CB -0.094 41.983 42.059 0.031 0.000 0.933 4 L HN -0.021 nan 8.230 nan 0.000 0.449 5 V N -2.049 117.819 119.914 -0.076 0.000 0.550 5 V HA -0.412 3.709 4.120 0.002 0.000 0.092 5 V C 0.410 176.368 176.094 -0.227 0.000 2.065 5 V CA 2.208 64.442 62.300 -0.110 0.000 3.496 5 V CB -0.787 31.040 31.823 0.007 0.000 0.788 5 V HN 0.574 nan 8.190 nan 0.000 0.820 6 D N 0.118 120.194 120.400 -0.540 0.000 2.469 6 D HA 0.518 5.159 4.640 0.002 0.000 0.251 6 D C 1.087 177.212 176.300 -0.292 0.000 1.173 6 D CA 0.501 54.268 54.000 -0.389 0.000 0.882 6 D CB 1.924 42.497 40.800 -0.377 0.000 1.129 6 D HN 0.630 nan 8.370 nan 0.000 0.549 7 T N 0.297 114.770 114.554 -0.135 0.000 2.737 7 T HA -0.138 4.213 4.350 0.002 0.000 0.265 7 T C 1.756 176.450 174.700 -0.011 0.000 1.038 7 T CA 1.418 63.496 62.100 -0.037 0.000 1.144 7 T CB -0.408 68.432 68.868 -0.047 0.000 0.866 7 T HN 0.269 nan 8.240 nan 0.000 0.434 8 T N 2.133 116.628 114.554 -0.099 0.000 2.684 8 T HA 0.000 4.351 4.350 0.002 0.000 0.267 8 T C 2.401 177.131 174.700 0.050 0.000 1.036 8 T CA 1.607 63.655 62.100 -0.086 0.000 1.148 8 T CB -0.901 67.918 68.868 -0.081 0.000 0.863 8 T HN 0.621 nan 8.240 nan 0.000 0.436 9 A N 1.183 124.044 122.820 0.067 0.000 1.930 9 A HA -0.029 4.292 4.320 0.002 0.000 0.217 9 A C 2.294 180.019 177.584 0.235 0.000 1.175 9 A CA 1.219 53.353 52.037 0.161 0.000 0.627 9 A CB -0.486 18.668 19.000 0.256 0.000 0.815 9 A HN 0.309 nan 8.150 nan 0.000 0.443 10 M N -1.617 118.124 119.600 0.236 0.000 2.132 10 M HA -0.095 4.386 4.480 0.002 0.000 0.263 10 M C 2.066 178.507 176.300 0.236 0.000 1.065 10 M CA 1.339 56.788 55.300 0.248 0.000 1.122 10 M CB -1.417 31.306 32.600 0.206 0.000 1.365 10 M HN 0.532 nan 8.290 nan 0.000 0.411 11 Y N 0.730 121.055 120.300 0.041 0.000 2.165 11 Y HA -0.205 4.346 4.550 0.000 0.000 0.286 11 Y C 2.418 178.348 175.900 0.050 0.000 1.155 11 Y CA 1.410 59.532 58.100 0.036 0.000 1.164 11 Y CB -1.077 37.398 38.460 0.025 0.000 0.978 11 Y HN 0.158 nan 8.280 nan 0.000 0.513 12 L N -0.675 120.685 121.223 0.228 0.000 2.046 12 L HA -0.235 4.106 4.340 0.002 0.000 0.208 12 L C 2.683 179.645 176.870 0.152 0.000 1.077 12 L CA 1.519 56.457 54.840 0.164 0.000 0.747 12 L CB -0.530 41.610 42.059 0.134 0.000 0.896 12 L HN 0.116 nan 8.230 nan 0.000 0.432 13 R N -0.271 120.301 120.500 0.119 0.000 2.096 13 R HA -0.152 4.189 4.340 0.002 0.000 0.235 13 R C 2.147 178.498 176.300 0.085 0.000 1.127 13 R CA 1.961 58.101 56.100 0.067 0.000 0.968 13 R CB -0.204 30.085 30.300 -0.018 0.000 0.861 13 R HN 0.309 nan 8.270 nan 0.000 0.440 14 T N 1.198 115.789 114.554 0.062 0.000 2.812 14 T HA -0.057 4.294 4.350 0.002 0.000 0.264 14 T C 1.871 176.596 174.700 0.043 0.000 1.042 14 T CA 1.363 63.477 62.100 0.023 0.000 1.140 14 T CB -0.127 68.713 68.868 -0.046 0.000 0.870 14 T HN 0.182 nan 8.240 nan 0.000 0.445 15 I N 0.122 120.732 120.570 0.067 0.000 2.118 15 I HA -0.271 3.900 4.170 0.002 0.000 0.241 15 I C 2.223 178.388 176.117 0.079 0.000 1.070 15 I CA 1.797 63.137 61.300 0.067 0.000 1.327 15 I CB -0.505 37.544 38.000 0.082 0.000 1.034 15 I HN 0.209 nan 8.210 nan 0.000 0.405 16 Y N 1.720 122.029 120.300 0.016 0.000 2.114 16 Y HA -0.375 4.176 4.550 0.002 0.000 0.282 16 Y C 2.735 178.639 175.900 0.006 0.000 1.165 16 Y CA 2.389 60.498 58.100 0.015 0.000 1.148 16 Y CB -0.162 38.311 38.460 0.021 0.000 0.972 16 Y HN 0.357 nan 8.280 nan 0.000 0.504 17 E N -0.488 119.847 120.200 0.225 0.000 2.158 17 E HA -0.138 4.213 4.350 0.002 0.000 0.191 17 E C 2.024 178.646 176.600 0.036 0.000 0.982 17 E CA 1.103 57.594 56.400 0.151 0.000 0.823 17 E CB -0.604 29.161 29.700 0.108 0.000 0.766 17 E HN 0.549 nan 8.360 nan 0.000 0.468 18 L N 1.168 122.398 121.223 0.012 0.000 2.017 18 L HA -0.177 4.164 4.340 0.002 0.000 0.208 18 L C 2.582 179.428 176.870 -0.039 0.000 1.073 18 L CA 1.823 56.652 54.840 -0.018 0.000 0.745 18 L CB -0.471 41.577 42.059 -0.020 0.000 0.894 18 L HN 0.173 nan 8.230 nan 0.000 0.432 19 E N -0.077 120.085 120.200 -0.064 0.000 2.110 19 E HA -0.249 4.102 4.350 0.002 0.000 0.193 19 E C 2.097 178.630 176.600 -0.113 0.000 0.988 19 E CA 1.134 57.474 56.400 -0.101 0.000 0.804 19 E CB -0.086 29.518 29.700 -0.161 0.000 0.745 19 E HN 0.503 nan 8.360 nan 0.000 0.458 20 E N 0.690 120.813 120.200 -0.128 0.000 2.118 20 E HA -0.207 4.144 4.350 0.002 0.000 0.195 20 E C 1.547 178.128 176.600 -0.031 0.000 0.992 20 E CA 1.028 57.383 56.400 -0.076 0.000 0.804 20 E CB 0.012 29.716 29.700 0.007 0.000 0.741 20 E HN 0.323 nan 8.360 nan 0.000 0.458 21 E N -0.806 119.378 120.200 -0.027 0.000 2.502 21 E HA 0.048 4.399 4.350 0.002 0.000 0.194 21 E C 0.872 177.449 176.600 -0.039 0.000 1.062 21 E CA 0.277 56.663 56.400 -0.024 0.000 0.867 21 E CB 0.453 30.139 29.700 -0.023 0.000 0.888 21 E HN 0.343 nan 8.360 nan 0.000 0.510 22 G N 1.390 110.164 108.800 -0.043 0.000 2.179 22 G HA2 -0.281 3.680 3.960 0.002 0.000 0.257 22 G HA3 -0.281 3.680 3.960 0.002 0.000 0.257 22 G C 0.210 175.079 174.900 -0.052 0.000 1.010 22 G CA 0.219 45.290 45.100 -0.048 0.000 0.736 22 G HN 0.172 nan 8.290 nan 0.000 0.513 23 V N 0.589 120.477 119.914 -0.044 0.000 2.481 23 V HA 0.598 4.719 4.120 0.002 0.000 0.286 23 V C 1.210 177.286 176.094 -0.030 0.000 1.042 23 V CA 0.237 62.514 62.300 -0.038 0.000 0.928 23 V CB 1.694 33.495 31.823 -0.036 0.000 0.986 23 V HN 0.494 nan 8.190 nan 0.000 0.462 24 T N 7.238 121.778 114.554 -0.023 0.000 2.829 24 T HA 0.146 4.497 4.350 0.002 0.000 0.293 24 T C -2.263 172.428 174.700 -0.015 0.000 0.970 24 T CA -0.954 61.137 62.100 -0.015 0.000 1.168 24 T CB 0.493 69.356 68.868 -0.007 0.000 0.911 24 T HN 0.506 nan 8.240 nan 0.000 0.535 25 P HA 0.292 nan 4.420 nan 0.000 0.271 25 P C -0.826 176.474 177.300 -0.001 0.000 1.380 25 P CA 0.009 63.105 63.100 -0.007 0.000 0.992 25 P CB -0.029 31.670 31.700 -0.001 0.000 1.230 26 L N 3.210 124.428 121.223 -0.007 0.000 2.333 26 L HA 0.446 4.787 4.340 0.002 0.000 0.269 26 L C 1.954 178.821 176.870 -0.006 0.000 1.010 26 L CA -0.997 53.841 54.840 -0.003 0.000 0.818 26 L CB 1.790 43.844 42.059 -0.007 0.000 1.306 26 L HN 0.125 nan 8.230 nan 0.000 0.430 27 R N 1.004 121.507 120.500 0.004 0.000 2.105 27 R HA -0.154 4.187 4.340 0.002 0.000 0.239 27 R C 1.896 178.187 176.300 -0.016 0.000 1.135 27 R CA 1.599 57.703 56.100 0.006 0.000 0.967 27 R CB -0.293 30.024 30.300 0.029 0.000 0.861 27 R HN 0.826 nan 8.270 nan 0.000 0.442 28 A N 0.842 123.653 122.820 -0.015 0.000 1.968 28 A HA -0.079 4.242 4.320 0.002 0.000 0.217 28 A C 1.891 179.454 177.584 -0.036 0.000 1.169 28 A CA 0.862 52.886 52.037 -0.022 0.000 0.638 28 A CB -0.118 18.873 19.000 -0.014 0.000 0.812 28 A HN 0.069 nan 8.150 nan 0.000 0.446 29 R N -0.138 120.339 120.500 -0.038 0.000 2.092 29 R HA 0.030 4.371 4.340 0.002 0.000 0.231 29 R C 1.906 178.162 176.300 -0.072 0.000 1.119 29 R CA 1.181 57.253 56.100 -0.048 0.000 0.970 29 R CB -0.863 29.414 30.300 -0.039 0.000 0.864 29 R HN 0.637 nan 8.270 nan 0.000 0.440 30 I N 0.782 121.297 120.570 -0.092 0.000 2.226 30 I HA -0.251 3.920 4.170 0.002 0.000 0.245 30 I C 2.529 178.529 176.117 -0.195 0.000 1.100 30 I CA 1.363 62.562 61.300 -0.168 0.000 1.374 30 I CB -0.453 37.413 38.000 -0.224 0.000 1.057 30 I HN 0.076 nan 8.210 nan 0.000 0.413 31 A N 0.248 122.987 122.820 -0.136 0.000 1.877 31 A HA -0.276 4.045 4.320 0.002 0.000 0.216 31 A C 2.329 179.864 177.584 -0.082 0.000 1.186 31 A CA 1.975 53.950 52.037 -0.103 0.000 0.620 31 A CB -0.701 18.270 19.000 -0.048 0.000 0.822 31 A HN 0.470 nan 8.150 nan 0.000 0.443 32 E N -0.781 119.379 120.200 -0.066 0.000 2.058 32 E HA -0.266 4.085 4.350 0.002 0.000 0.194 32 E C 2.303 178.868 176.600 -0.060 0.000 0.997 32 E CA 1.474 57.843 56.400 -0.053 0.000 0.801 32 E CB -0.084 29.589 29.700 -0.045 0.000 0.746 32 E HN 0.456 nan 8.360 nan 0.000 0.450 33 R N 0.099 120.554 120.500 -0.075 0.000 2.096 33 R HA -0.017 4.324 4.340 0.002 0.000 0.235 33 R C 2.045 178.303 176.300 -0.070 0.000 1.127 33 R CA 0.997 57.053 56.100 -0.073 0.000 0.968 33 R CB -0.042 30.210 30.300 -0.080 0.000 0.861 33 R HN 0.220 nan 8.270 nan 0.000 0.440 34 L N 0.528 121.693 121.223 -0.096 0.000 2.592 34 L HA 0.168 4.509 4.340 0.002 0.000 0.227 34 L C -0.254 176.588 176.870 -0.046 0.000 1.127 34 L CA 0.083 54.875 54.840 -0.080 0.000 0.884 34 L CB -0.119 41.843 42.059 -0.162 0.000 1.065 34 L HN 0.262 nan 8.230 nan 0.000 0.457 35 E N 0.902 121.076 120.200 -0.044 0.000 2.297 35 E HA -0.204 4.147 4.350 0.002 0.000 0.228 35 E C -0.322 176.269 176.600 -0.015 0.000 1.213 35 E CA 0.204 56.589 56.400 -0.024 0.000 0.712 35 E CB -0.912 28.781 29.700 -0.011 0.000 1.202 35 E HN 0.481 nan 8.360 nan 0.000 0.376 36 Q N -0.026 119.758 119.800 -0.027 0.000 2.351 36 Q HA 0.418 4.759 4.340 0.002 0.000 0.273 36 Q C 0.300 176.300 176.000 0.000 0.000 1.077 36 Q CA -0.490 55.312 55.803 -0.001 0.000 0.843 36 Q CB 1.856 30.603 28.738 0.016 0.000 1.367 36 Q HN 0.270 nan 8.270 nan 0.000 0.449 37 S N -0.632 115.079 115.700 0.019 0.000 2.572 37 S HA 0.183 4.654 4.470 0.002 0.000 0.279 37 S C 1.264 175.878 174.600 0.023 0.000 1.341 37 S CA 0.026 58.236 58.200 0.017 0.000 1.043 37 S CB 0.916 64.129 63.200 0.021 0.000 0.887 37 S HN 0.772 nan 8.310 nan 0.000 0.516 38 G N 2.531 111.340 108.800 0.014 0.000 2.476 38 G HA2 -0.122 3.839 3.960 0.002 0.000 0.218 38 G HA3 -0.122 3.839 3.960 0.002 0.000 0.218 38 G C -1.008 173.913 174.900 0.034 0.000 1.164 38 G CA 0.835 45.947 45.100 0.019 0.000 0.768 38 G HN 0.676 nan 8.290 nan 0.000 0.560 39 P HA -0.022 nan 4.420 nan 0.000 0.216 39 P C 2.073 179.399 177.300 0.044 0.000 1.153 39 P CA 1.648 64.766 63.100 0.031 0.000 0.848 39 P CB -0.227 31.486 31.700 0.022 0.000 0.787 40 T N -0.635 113.951 114.554 0.053 0.000 2.708 40 T HA -0.103 4.248 4.350 0.002 0.000 0.266 40 T C 1.868 176.645 174.700 0.128 0.000 1.037 40 T CA 1.243 63.387 62.100 0.074 0.000 1.146 40 T CB -1.098 67.816 68.868 0.077 0.000 0.865 40 T HN -0.125 nan 8.240 nan 0.000 0.435 41 V N 1.538 121.549 119.914 0.160 0.000 2.332 41 V HA -0.193 3.928 4.120 0.002 0.000 0.248 41 V C 2.752 178.966 176.094 0.201 0.000 1.055 41 V CA 2.106 64.567 62.300 0.269 0.000 1.038 41 V CB -0.832 31.070 31.823 0.133 0.000 0.651 41 V HN 0.563 nan 8.190 nan 0.000 0.450 42 S N -0.948 114.816 115.700 0.105 0.000 2.383 42 S HA -0.242 4.229 4.470 0.002 0.000 0.227 42 S C 2.000 176.630 174.600 0.049 0.000 1.026 42 S CA 1.747 59.989 58.200 0.070 0.000 0.981 42 S CB -0.196 63.031 63.200 0.044 0.000 0.818 42 S HN 0.716 nan 8.310 nan 0.000 0.472 43 Q N -0.078 119.746 119.800 0.040 0.000 2.079 43 Q HA -0.065 4.276 4.340 0.002 0.000 0.200 43 Q C 2.325 178.313 176.000 -0.021 0.000 0.974 43 Q CA 1.863 57.672 55.803 0.010 0.000 0.840 43 Q CB -0.556 28.186 28.738 0.006 0.000 0.898 43 Q HN 0.554 nan 8.270 nan 0.000 0.430 44 T N 0.914 115.447 114.554 -0.036 0.000 2.746 44 T HA -0.105 4.247 4.350 0.002 0.000 0.267 44 T C 2.105 176.704 174.700 -0.170 0.000 1.039 44 T CA 1.155 63.142 62.100 -0.188 0.000 1.142 44 T CB -0.251 68.337 68.868 -0.468 0.000 0.866 44 T HN 0.034 nan 8.240 nan 0.000 0.444 45 V N 1.924 121.823 119.914 -0.024 0.000 2.324 45 V HA -0.236 3.885 4.120 0.002 0.000 0.250 45 V C 2.918 179.010 176.094 -0.003 0.000 1.060 45 V CA 1.792 64.107 62.300 0.025 0.000 1.042 45 V CB -1.287 30.596 31.823 0.101 0.000 0.650 45 V HN 0.550 nan 8.190 nan 0.000 0.450 46 A N 0.568 123.385 122.820 -0.005 0.000 1.908 46 A HA -0.299 4.022 4.320 0.002 0.000 0.218 46 A C 2.382 179.951 177.584 -0.025 0.000 1.181 46 A CA 2.337 54.368 52.037 -0.009 0.000 0.627 46 A CB -0.582 18.415 19.000 -0.005 0.000 0.818 46 A HN 0.625 nan 8.150 nan 0.000 0.445 47 R N -0.849 119.622 120.500 -0.047 0.000 2.092 47 R HA 0.011 4.352 4.340 0.002 0.000 0.231 47 R C 1.994 178.260 176.300 -0.058 0.000 1.119 47 R CA 1.725 57.791 56.100 -0.057 0.000 0.970 47 R CB -0.389 29.864 30.300 -0.078 0.000 0.864 47 R HN 0.482 nan 8.270 nan 0.000 0.440 48 M N 0.481 120.039 119.600 -0.070 0.000 2.159 48 M HA -0.113 4.368 4.480 0.002 0.000 0.263 48 M C 1.961 178.250 176.300 -0.019 0.000 1.063 48 M CA 1.742 57.011 55.300 -0.051 0.000 1.110 48 M CB -0.106 32.462 32.600 -0.054 0.000 1.374 48 M HN 0.278 nan 8.290 nan 0.000 0.411 49 E N -0.056 120.137 120.200 -0.012 0.000 2.028 49 E HA -0.166 4.185 4.350 0.002 0.000 0.191 49 E C 2.146 178.743 176.600 -0.005 0.000 0.988 49 E CA 0.901 57.300 56.400 -0.002 0.000 0.799 49 E CB -0.097 29.604 29.700 0.002 0.000 0.755 49 E HN 0.395 nan 8.360 nan 0.000 0.447 50 R N 0.733 121.227 120.500 -0.011 0.000 2.139 50 R HA -0.161 4.180 4.340 0.002 0.000 0.243 50 R C 1.234 177.528 176.300 -0.011 0.000 1.145 50 R CA 1.375 57.469 56.100 -0.011 0.000 0.976 50 R CB -0.119 30.171 30.300 -0.016 0.000 0.866 50 R HN 0.155 nan 8.270 nan 0.000 0.449 51 D N -1.600 118.791 120.400 -0.015 0.000 2.355 51 D HA 0.070 4.711 4.640 0.002 0.000 0.218 51 D C 0.975 177.272 176.300 -0.004 0.000 1.004 51 D CA 0.918 54.911 54.000 -0.013 0.000 0.880 51 D CB 0.474 41.261 40.800 -0.021 0.000 0.911 51 D HN 0.434 nan 8.370 nan 0.000 0.528 52 G N 0.150 108.950 108.800 -0.000 0.000 2.131 52 G HA2 -0.266 3.695 3.960 0.002 0.000 0.223 52 G HA3 -0.266 3.695 3.960 0.002 0.000 0.223 52 G C 0.885 175.792 174.900 0.012 0.000 0.990 52 G CA 0.307 45.410 45.100 0.006 0.000 0.671 52 G HN 0.389 nan 8.290 nan 0.000 0.521 53 L N -0.623 120.607 121.223 0.012 0.000 2.408 53 L HA 0.491 4.832 4.340 0.002 0.000 0.215 53 L C 1.228 178.118 176.870 0.032 0.000 1.081 53 L CA 0.918 55.772 54.840 0.023 0.000 0.840 53 L CB 0.523 42.594 42.059 0.020 0.000 1.002 53 L HN 0.586 nan 8.230 nan 0.000 0.468 54 V N -3.659 116.272 119.914 0.028 0.000 3.178 54 V HA 0.670 4.791 4.120 0.002 0.000 0.302 54 V C -1.124 174.985 176.094 0.025 0.000 1.262 54 V CA -0.777 61.543 62.300 0.034 0.000 1.030 54 V CB 2.655 34.506 31.823 0.047 0.000 1.074 54 V HN -0.297 nan 8.190 nan 0.000 0.438 55 V N 2.250 122.179 119.914 0.025 0.000 2.709 55 V HA 0.538 4.659 4.120 0.002 0.000 0.308 55 V C -0.352 175.755 176.094 0.022 0.000 1.062 55 V CA -0.588 61.724 62.300 0.020 0.000 0.901 55 V CB 2.218 34.051 31.823 0.016 0.000 1.003 55 V HN 0.882 nan 8.190 nan 0.000 0.425 56 V N 4.773 124.699 119.914 0.020 0.000 2.389 56 V HA 0.558 4.679 4.120 0.002 0.000 0.264 56 V C 0.812 176.915 176.094 0.015 0.000 1.049 56 V CA -0.230 62.083 62.300 0.021 0.000 0.932 56 V CB 0.922 32.758 31.823 0.021 0.000 1.011 56 V HN 1.005 nan 8.190 nan 0.000 0.475 57 A N 4.310 127.138 122.820 0.014 0.000 2.327 57 A HA 0.397 4.718 4.320 0.002 0.000 0.255 57 A C 1.697 179.287 177.584 0.010 0.000 1.099 57 A CA 0.347 52.391 52.037 0.011 0.000 0.801 57 A CB 0.239 19.245 19.000 0.010 0.000 1.062 57 A HN 1.116 nan 8.150 nan 0.000 0.496 58 S N -0.029 115.676 115.700 0.008 0.000 2.400 58 S HA -0.194 4.277 4.470 0.002 0.000 0.232 58 S C 1.002 175.606 174.600 0.007 0.000 1.025 58 S CA 1.582 59.786 58.200 0.007 0.000 0.993 58 S CB -0.436 62.767 63.200 0.006 0.000 0.808 58 S HN 0.864 nan 8.310 nan 0.000 0.478 59 D N 0.911 121.315 120.400 0.007 0.000 2.319 59 D HA 0.032 4.673 4.640 0.002 0.000 0.230 59 D C 0.787 177.091 176.300 0.007 0.000 1.094 59 D CA -0.047 53.956 54.000 0.006 0.000 0.856 59 D CB -0.329 40.474 40.800 0.006 0.000 0.915 59 D HN 0.363 nan 8.370 nan 0.000 0.517 60 R N -0.893 119.613 120.500 0.009 0.000 3.584 60 R HA -0.120 4.221 4.340 0.002 0.000 0.488 60 R C 0.041 176.348 176.300 0.012 0.000 0.869 60 R CA 0.892 56.999 56.100 0.011 0.000 1.325 60 R CB -3.155 27.151 30.300 0.010 0.000 2.015 60 R HN 0.472 nan 8.270 nan 0.000 0.489 61 S N 1.570 117.276 115.700 0.011 0.000 2.580 61 S HA 0.567 5.038 4.470 0.002 0.000 0.274 61 S C 0.846 175.455 174.600 0.016 0.000 1.329 61 S CA -0.831 57.375 58.200 0.011 0.000 1.036 61 S CB 1.446 64.650 63.200 0.007 0.000 0.919 61 S HN 0.264 nan 8.310 nan 0.000 0.515 62 L N 2.068 123.303 121.223 0.020 0.000 2.290 62 L HA 0.366 4.707 4.340 0.002 0.000 0.284 62 L C 0.381 177.265 176.870 0.023 0.000 1.078 62 L CA -0.294 54.563 54.840 0.028 0.000 0.815 62 L CB 0.233 42.319 42.059 0.044 0.000 1.162 62 L HN 0.673 nan 8.230 nan 0.000 0.435 63 Q N 4.111 123.925 119.800 0.024 0.000 2.357 63 Q HA 0.466 4.807 4.340 0.002 0.000 0.266 63 Q C -0.745 175.271 176.000 0.028 0.000 1.021 63 Q CA -0.416 55.398 55.803 0.020 0.000 0.784 63 Q CB 2.509 31.256 28.738 0.015 0.000 1.243 63 Q HN 0.604 nan 8.270 nan 0.000 0.465 64 M N 2.184 121.803 119.600 0.032 0.000 2.239 64 M HA 0.078 4.559 4.480 0.002 0.000 0.348 64 M C 0.726 177.046 176.300 0.034 0.000 1.239 64 M CA 0.110 55.435 55.300 0.042 0.000 1.114 64 M CB 0.505 33.139 32.600 0.057 0.000 1.641 64 M HN 0.613 nan 8.290 nan 0.000 0.453 65 T N 0.539 115.114 114.554 0.034 0.000 2.856 65 T HA 0.160 4.511 4.350 0.002 0.000 0.306 65 T C -2.041 172.678 174.700 0.032 0.000 1.062 65 T CA -1.433 60.684 62.100 0.028 0.000 1.083 65 T CB 0.393 69.275 68.868 0.024 0.000 0.984 65 T HN 0.416 nan 8.240 nan 0.000 0.542 66 P HA -0.094 nan 4.420 nan 0.000 0.216 66 P C 1.657 178.979 177.300 0.036 0.000 1.150 66 P CA 1.186 64.305 63.100 0.031 0.000 0.843 66 P CB -0.155 31.559 31.700 0.024 0.000 0.787 67 T N -1.480 113.093 114.554 0.032 0.000 2.777 67 T HA -0.067 4.284 4.350 0.002 0.000 0.266 67 T C 1.963 176.688 174.700 0.041 0.000 1.040 67 T CA 1.704 63.823 62.100 0.032 0.000 1.141 67 T CB -1.188 67.695 68.868 0.024 0.000 0.868 67 T HN 0.167 nan 8.240 nan 0.000 0.444 68 G N 1.190 110.016 108.800 0.044 0.000 2.440 68 G HA2 -0.267 3.694 3.960 0.002 0.000 0.218 68 G HA3 -0.267 3.694 3.960 0.002 0.000 0.218 68 G C 1.587 176.533 174.900 0.076 0.000 1.154 68 G CA 0.935 46.068 45.100 0.056 0.000 0.767 68 G HN 0.411 nan 8.290 nan 0.000 0.552 69 R N -0.358 120.189 120.500 0.078 0.000 2.073 69 R HA -0.061 4.280 4.340 0.002 0.000 0.234 69 R C 2.712 179.078 176.300 0.111 0.000 1.134 69 R CA 1.858 58.021 56.100 0.106 0.000 0.952 69 R CB -0.581 29.770 30.300 0.084 0.000 0.850 69 R HN 0.304 nan 8.270 nan 0.000 0.433 70 T N 1.619 116.219 114.554 0.077 0.000 2.720 70 T HA -0.177 4.174 4.350 0.002 0.000 0.268 70 T C 1.596 176.330 174.700 0.056 0.000 1.037 70 T CA 1.436 63.574 62.100 0.064 0.000 1.144 70 T CB -0.239 68.657 68.868 0.046 0.000 0.864 70 T HN 0.143 nan 8.240 nan 0.000 0.444 71 L N 1.344 122.600 121.223 0.055 0.000 2.027 71 L HA 0.147 4.488 4.340 0.002 0.000 0.206 71 L C 2.622 179.520 176.870 0.047 0.000 1.074 71 L CA 1.909 56.778 54.840 0.048 0.000 0.745 71 L CB -1.177 40.913 42.059 0.051 0.000 0.898 71 L HN 0.215 nan 8.230 nan 0.000 0.433 72 A N -1.562 121.302 122.820 0.073 0.000 1.908 72 A HA -0.226 4.095 4.320 0.002 0.000 0.218 72 A C 2.261 179.816 177.584 -0.049 0.000 1.181 72 A CA 2.414 54.495 52.037 0.073 0.000 0.627 72 A CB -1.221 17.894 19.000 0.191 0.000 0.818 72 A HN 0.527 nan 8.150 nan 0.000 0.445 73 T N 0.145 114.702 114.554 0.005 0.000 2.737 73 T HA 0.031 4.382 4.350 0.002 0.000 0.265 73 T C 2.276 176.920 174.700 -0.092 0.000 1.038 73 T CA 1.504 63.556 62.100 -0.079 0.000 1.144 73 T CB -0.512 68.409 68.868 0.090 0.000 0.866 73 T HN 0.618 nan 8.240 nan 0.000 0.434 74 A N 1.143 123.948 122.820 -0.026 0.000 1.892 74 A HA -0.122 4.199 4.320 0.002 0.000 0.218 74 A C 2.586 180.152 177.584 -0.030 0.000 1.188 74 A CA 1.762 53.789 52.037 -0.016 0.000 0.631 74 A CB -1.185 17.821 19.000 0.010 0.000 0.822 74 A HN 0.359 nan 8.150 nan 0.000 0.447 75 V N -0.861 119.031 119.914 -0.037 0.000 2.343 75 V HA -0.281 3.840 4.120 0.002 0.000 0.247 75 V C 2.566 178.619 176.094 -0.068 0.000 1.051 75 V CA 2.382 64.659 62.300 -0.039 0.000 1.036 75 V CB -0.644 31.170 31.823 -0.016 0.000 0.654 75 V HN 0.668 nan 8.190 nan 0.000 0.451 76 M N 0.056 119.558 119.600 -0.164 0.000 2.117 76 M HA -0.132 4.349 4.480 0.002 0.000 0.262 76 M C 2.226 178.487 176.300 -0.065 0.000 1.065 76 M CA 1.828 57.010 55.300 -0.197 0.000 1.114 76 M CB -0.615 31.629 32.600 -0.593 0.000 1.361 76 M HN 0.160 nan 8.290 nan 0.000 0.408 77 R N -0.093 120.360 120.500 -0.079 0.000 2.073 77 R HA -0.187 4.154 4.340 0.002 0.000 0.234 77 R C 2.049 178.352 176.300 0.006 0.000 1.134 77 R CA 1.991 58.076 56.100 -0.025 0.000 0.952 77 R CB -0.182 30.105 30.300 -0.021 0.000 0.850 77 R HN 0.377 nan 8.270 nan 0.000 0.433 78 K N -1.100 119.308 120.400 0.012 0.000 2.057 78 K HA -0.225 4.096 4.320 0.002 0.000 0.207 78 K C 2.116 178.745 176.600 0.047 0.000 1.049 78 K CA 1.843 58.148 56.287 0.029 0.000 0.931 78 K CB -0.374 32.141 32.500 0.025 0.000 0.714 78 K HN 0.343 nan 8.250 nan 0.000 0.440 79 H N 1.071 120.114 119.070 -0.045 0.000 2.321 79 H HA -0.018 4.539 4.556 0.002 0.000 0.300 79 H C 1.888 177.219 175.328 0.005 0.000 1.087 79 H CA 1.733 57.760 56.048 -0.035 0.000 1.319 79 H CB 0.246 29.976 29.762 -0.053 0.000 1.379 79 H HN 0.041 nan 8.280 nan 0.000 0.501 80 R N -0.332 120.158 120.500 -0.016 0.000 2.090 80 R HA -0.026 4.315 4.340 0.002 0.000 0.228 80 R C 2.472 178.732 176.300 -0.067 0.000 1.110 80 R CA 1.259 57.337 56.100 -0.037 0.000 0.973 80 R CB -0.121 30.206 30.300 0.045 0.000 0.869 80 R HN 0.344 nan 8.270 nan 0.000 0.440 81 L N 0.120 121.321 121.223 -0.036 0.000 2.109 81 L HA -0.077 4.264 4.340 0.002 0.000 0.207 81 L C 2.638 179.487 176.870 -0.035 0.000 1.086 81 L CA 0.924 55.748 54.840 -0.027 0.000 0.760 81 L CB -0.488 41.572 42.059 0.001 0.000 0.910 81 L HN 0.218 nan 8.230 nan 0.000 0.437 82 A N 0.141 122.937 122.820 -0.040 0.000 1.877 82 A HA -0.223 4.098 4.320 0.002 0.000 0.216 82 A C 2.146 179.627 177.584 -0.171 0.000 1.186 82 A CA 1.625 53.640 52.037 -0.036 0.000 0.620 82 A CB -0.427 18.587 19.000 0.024 0.000 0.822 82 A HN 0.424 nan 8.150 nan 0.000 0.443 83 E N -0.625 119.438 120.200 -0.230 0.000 2.085 83 E HA -0.207 4.144 4.350 0.002 0.000 0.194 83 E C 2.376 178.859 176.600 -0.195 0.000 0.994 83 E CA 1.059 57.330 56.400 -0.215 0.000 0.801 83 E CB -0.184 29.422 29.700 -0.157 0.000 0.743 83 E HN 0.374 nan 8.360 nan 0.000 0.453 84 R N 0.469 120.874 120.500 -0.159 0.000 2.073 84 R HA -0.156 4.185 4.340 0.002 0.000 0.234 84 R C 2.518 178.759 176.300 -0.097 0.000 1.134 84 R CA 0.852 56.873 56.100 -0.132 0.000 0.952 84 R CB -0.779 29.466 30.300 -0.092 0.000 0.850 84 R HN 0.186 nan 8.270 nan 0.000 0.433 85 L N 1.378 122.561 121.223 -0.066 0.000 1.990 85 L HA -0.182 4.159 4.340 0.002 0.000 0.213 85 L C 2.214 179.048 176.870 -0.060 0.000 1.072 85 L CA 1.711 56.535 54.840 -0.028 0.000 0.755 85 L CB -0.703 41.381 42.059 0.041 0.000 0.889 85 L HN 0.113 nan 8.230 nan 0.000 0.432 86 L N -1.247 119.895 121.223 -0.136 0.000 2.083 86 L HA -0.196 4.145 4.340 0.002 0.000 0.209 86 L C 2.256 179.051 176.870 -0.126 0.000 1.083 86 L CA 1.763 56.493 54.840 -0.183 0.000 0.752 86 L CB -0.919 40.943 42.059 -0.329 0.000 0.899 86 L HN 0.345 nan 8.230 nan 0.000 0.433 87 T N -1.632 112.843 114.554 -0.131 0.000 2.852 87 T HA -0.093 4.258 4.350 0.002 0.000 0.256 87 T C 1.374 176.022 174.700 -0.086 0.000 1.038 87 T CA 1.129 63.160 62.100 -0.116 0.000 1.141 87 T CB -0.147 68.618 68.868 -0.171 0.000 0.869 87 T HN 0.243 nan 8.240 nan 0.000 0.439 88 D N 0.657 121.008 120.400 -0.081 0.000 2.162 88 D HA 0.138 4.779 4.640 0.002 0.000 0.203 88 D C 1.965 178.244 176.300 -0.036 0.000 0.967 88 D CA 0.726 54.691 54.000 -0.058 0.000 0.840 88 D CB 0.036 40.803 40.800 -0.055 0.000 0.972 88 D HN 0.357 nan 8.370 nan 0.000 0.482 89 I N -0.263 120.291 120.570 -0.027 0.000 3.136 89 I HA 0.044 4.215 4.170 0.002 0.000 0.262 89 I C 2.068 178.184 176.117 -0.002 0.000 1.132 89 I CA 0.149 61.444 61.300 -0.009 0.000 1.450 89 I CB 0.323 38.326 38.000 0.005 0.000 1.315 89 I HN -0.164 nan 8.210 nan 0.000 0.460 90 I N 0.981 121.549 120.570 -0.002 0.000 2.439 90 I HA -0.085 4.086 4.170 0.002 0.000 0.251 90 I C 1.645 177.756 176.117 -0.009 0.000 1.139 90 I CA 1.225 62.529 61.300 0.006 0.000 1.438 90 I CB -0.556 37.456 38.000 0.019 0.000 1.085 90 I HN 0.509 nan 8.210 nan 0.000 0.427 91 G N 1.614 110.398 108.800 -0.027 0.000 2.136 91 G HA2 -0.264 3.697 3.960 0.002 0.000 0.242 91 G HA3 -0.264 3.697 3.960 0.002 0.000 0.242 91 G C 0.099 174.982 174.900 -0.028 0.000 0.989 91 G CA -0.069 45.016 45.100 -0.026 0.000 0.682 91 G HN 0.236 nan 8.290 nan 0.000 0.522 92 L N 1.201 122.397 121.223 -0.044 0.000 2.485 92 L HA 0.518 4.859 4.340 0.002 0.000 0.275 92 L C 0.642 177.493 176.870 -0.032 0.000 1.207 92 L CA -0.213 54.599 54.840 -0.046 0.000 0.855 92 L CB 0.545 42.550 42.059 -0.090 0.000 1.114 92 L HN 0.307 nan 8.230 nan 0.000 0.485 93 D N 2.981 123.371 120.400 -0.016 0.000 2.493 93 D HA -0.090 4.551 4.640 0.002 0.000 0.240 93 D C 1.323 177.631 176.300 0.014 0.000 1.142 93 D CA 0.249 54.249 54.000 -0.001 0.000 0.872 93 D CB 0.548 41.351 40.800 0.005 0.000 1.173 93 D HN 0.587 nan 8.370 nan 0.000 0.467 94 I N 3.889 124.478 120.570 0.032 0.000 2.399 94 I HA -0.270 3.901 4.170 0.002 0.000 0.254 94 I C 1.522 177.718 176.117 0.131 0.000 1.146 94 I CA 1.329 62.682 61.300 0.089 0.000 1.412 94 I CB -0.288 37.768 38.000 0.093 0.000 1.076 94 I HN 0.514 nan 8.210 nan 0.000 0.432 95 N N 0.287 119.029 118.700 0.071 0.000 2.459 95 N HA -0.108 4.633 4.740 0.002 0.000 0.181 95 N C 1.444 176.976 175.510 0.037 0.000 1.046 95 N CA 0.844 53.924 53.050 0.049 0.000 0.904 95 N CB -0.026 38.477 38.487 0.027 0.000 0.964 95 N HN 0.501 nan 8.380 nan 0.000 0.444 96 K N -0.020 120.399 120.400 0.031 0.000 2.353 96 K HA 0.178 4.499 4.320 0.002 0.000 0.195 96 K C 1.675 178.265 176.600 -0.017 0.000 1.031 96 K CA -0.089 56.199 56.287 0.003 0.000 1.079 96 K CB 0.716 33.206 32.500 -0.016 0.000 0.857 96 K HN -0.126 nan 8.250 nan 0.000 0.535 97 V N 0.987 120.926 119.914 0.040 0.000 2.343 97 V HA -0.285 3.836 4.120 0.002 0.000 0.247 97 V C 2.270 178.366 176.094 0.003 0.000 1.051 97 V CA 2.260 64.571 62.300 0.018 0.000 1.036 97 V CB -0.492 31.398 31.823 0.111 0.000 0.654 97 V HN 0.422 nan 8.190 nan 0.000 0.451 98 H N -0.100 118.987 119.070 0.028 0.000 2.395 98 H HA -0.124 4.433 4.556 0.001 0.000 0.299 98 H C 1.970 177.300 175.328 0.003 0.000 1.070 98 H CA 1.958 58.000 56.048 -0.009 0.000 1.356 98 H CB -0.147 29.496 29.762 -0.198 0.000 1.401 98 H HN 0.353 nan 8.280 nan 0.000 0.524 99 D N -0.024 120.258 120.400 -0.196 0.000 2.144 99 D HA -0.122 4.519 4.640 0.002 0.000 0.200 99 D C 2.100 178.286 176.300 -0.189 0.000 0.978 99 D CA 1.208 55.097 54.000 -0.184 0.000 0.833 99 D CB -0.173 40.609 40.800 -0.030 0.000 0.961 99 D HN 0.513 nan 8.370 nan 0.000 0.470 100 E N 0.804 120.870 120.200 -0.223 0.000 2.051 100 E HA -0.088 4.263 4.350 0.002 0.000 0.192 100 E C 1.909 178.241 176.600 -0.446 0.000 0.991 100 E CA 1.397 57.589 56.400 -0.347 0.000 0.799 100 E CB -0.227 29.167 29.700 -0.510 0.000 0.748 100 E HN 0.143 nan 8.360 nan 0.000 0.449 101 A N 0.539 123.097 122.820 -0.437 0.000 2.015 101 A HA -0.178 4.143 4.320 0.002 0.000 0.219 101 A C 1.975 179.536 177.584 -0.039 0.000 1.163 101 A CA 1.704 53.541 52.037 -0.334 0.000 0.646 101 A CB -0.642 18.050 19.000 -0.513 0.000 0.806 101 A HN 0.343 nan 8.150 nan 0.000 0.448 102 D N -0.263 120.082 120.400 -0.092 0.000 2.178 102 D HA -0.120 4.521 4.640 0.002 0.000 0.201 102 D C 2.183 178.535 176.300 0.087 0.000 0.980 102 D CA 1.097 55.075 54.000 -0.037 0.000 0.842 102 D CB -0.094 40.574 40.800 -0.221 0.000 0.948 102 D HN 0.494 nan 8.370 nan 0.000 0.472 103 R N -1.037 119.549 120.500 0.142 0.000 2.080 103 R HA -0.033 4.308 4.340 0.002 0.000 0.222 103 R C 2.253 178.764 176.300 0.353 0.000 1.107 103 R CA 0.702 56.979 56.100 0.295 0.000 0.980 103 R CB -0.337 30.137 30.300 0.290 0.000 0.879 103 R HN 0.249 nan 8.270 nan 0.000 0.439 104 W N 2.478 123.775 121.300 -0.004 0.000 2.374 104 W HA -0.132 4.528 4.660 0.001 0.000 0.288 104 W C 2.030 178.517 176.519 -0.052 0.000 1.218 104 W CA 1.049 58.382 57.345 -0.019 0.000 1.245 104 W CB -0.617 28.822 29.460 -0.035 0.000 1.126 104 W HN 0.310 nan 8.180 nan 0.000 0.545 105 E N -0.912 119.341 120.200 0.088 0.000 2.265 105 E HA -0.221 4.130 4.350 0.002 0.000 0.196 105 E C 1.346 177.858 176.600 -0.148 0.000 0.996 105 E CA 1.504 57.861 56.400 -0.072 0.000 0.832 105 E CB -0.768 28.838 29.700 -0.157 0.000 0.756 105 E HN 0.334 nan 8.360 nan 0.000 0.491 106 H N 0.450 119.582 119.070 0.104 0.000 2.551 106 H HA 0.085 4.641 4.556 0.002 0.000 0.266 106 H C 1.863 177.214 175.328 0.037 0.000 0.964 106 H CA 1.223 57.309 56.048 0.062 0.000 1.180 106 H CB 1.080 30.877 29.762 0.059 0.000 1.408 106 H HN 0.315 nan 8.280 nan 0.000 0.563 107 V N -3.076 116.899 119.914 0.102 0.000 3.432 107 V HA 0.287 4.408 4.120 0.002 0.000 0.298 107 V C 0.659 176.746 176.094 -0.011 0.000 1.464 107 V CA -0.203 62.114 62.300 0.028 0.000 1.046 107 V CB 0.019 31.829 31.823 -0.021 0.000 0.887 107 V HN -0.057 nan 8.190 nan 0.000 0.441 108 M N 3.255 122.861 119.600 0.010 0.000 2.162 108 M HA 0.435 4.916 4.480 0.002 0.000 0.356 108 M C 0.683 176.986 176.300 0.005 0.000 1.303 108 M CA 0.245 55.545 55.300 0.001 0.000 1.116 108 M CB 1.406 34.028 32.600 0.036 0.000 1.632 108 M HN 0.515 nan 8.290 nan 0.000 0.469 109 S N 1.067 116.762 115.700 -0.007 0.000 2.614 109 S HA 0.173 4.644 4.470 0.002 0.000 0.265 109 S C 0.476 175.078 174.600 0.004 0.000 1.303 109 S CA -0.854 57.345 58.200 -0.001 0.000 1.000 109 S CB 0.876 64.071 63.200 -0.008 0.000 0.935 109 S HN 0.668 nan 8.310 nan 0.000 0.551 110 D N 1.231 121.635 120.400 0.006 0.000 2.133 110 D HA -0.120 4.521 4.640 0.002 0.000 0.195 110 D C 1.756 178.059 176.300 0.005 0.000 0.997 110 D CA 1.763 55.767 54.000 0.007 0.000 0.840 110 D CB -0.408 40.396 40.800 0.007 0.000 0.947 110 D HN 0.724 nan 8.370 nan 0.000 0.452 111 E N 0.092 120.293 120.200 0.001 0.000 2.085 111 E HA -0.111 4.240 4.350 0.002 0.000 0.194 111 E C 2.319 178.919 176.600 0.000 0.000 0.994 111 E CA 0.344 56.743 56.400 -0.000 0.000 0.801 111 E CB -0.409 29.289 29.700 -0.004 0.000 0.743 111 E HN 0.117 nan 8.360 nan 0.000 0.453 112 V N 1.270 121.183 119.914 -0.001 0.000 2.343 112 V HA -0.283 3.838 4.120 0.002 0.000 0.247 112 V C 1.998 178.099 176.094 0.011 0.000 1.051 112 V CA 2.049 64.350 62.300 0.002 0.000 1.036 112 V CB -0.492 31.329 31.823 -0.003 0.000 0.654 112 V HN 0.293 nan 8.190 nan 0.000 0.451 113 E N -0.170 120.038 120.200 0.013 0.000 2.058 113 E HA -0.237 4.114 4.350 0.002 0.000 0.194 113 E C 2.466 179.072 176.600 0.011 0.000 0.997 113 E CA 1.244 57.653 56.400 0.014 0.000 0.801 113 E CB -0.238 29.470 29.700 0.013 0.000 0.746 113 E HN 0.532 nan 8.360 nan 0.000 0.450 114 R N 0.492 120.997 120.500 0.008 0.000 2.105 114 R HA -0.080 4.261 4.340 0.002 0.000 0.239 114 R C 2.386 178.690 176.300 0.006 0.000 1.135 114 R CA 0.833 56.936 56.100 0.006 0.000 0.967 114 R CB -0.136 30.167 30.300 0.005 0.000 0.861 114 R HN 0.054 nan 8.270 nan 0.000 0.442 115 R N 0.932 121.435 120.500 0.006 0.000 2.073 115 R HA -0.089 4.252 4.340 0.002 0.000 0.234 115 R C 2.374 178.679 176.300 0.008 0.000 1.134 115 R CA 1.203 57.306 56.100 0.006 0.000 0.952 115 R CB -0.895 29.408 30.300 0.005 0.000 0.850 115 R HN 0.289 nan 8.270 nan 0.000 0.433 116 L N 0.381 121.611 121.223 0.012 0.000 2.042 116 L HA -0.180 4.161 4.340 0.002 0.000 0.210 116 L C 2.521 179.395 176.870 0.005 0.000 1.076 116 L CA 1.126 55.973 54.840 0.012 0.000 0.749 116 L CB -0.740 41.330 42.059 0.018 0.000 0.893 116 L HN -0.050 nan 8.230 nan 0.000 0.432 117 V N 0.153 120.071 119.914 0.005 0.000 2.380 117 V HA -0.317 3.804 4.120 0.002 0.000 0.251 117 V C 2.490 178.585 176.094 0.002 0.000 1.063 117 V CA 1.902 64.204 62.300 0.003 0.000 1.055 117 V CB -0.608 31.218 31.823 0.004 0.000 0.657 117 V HN 0.487 nan 8.190 nan 0.000 0.455 118 K N -0.580 119.822 120.400 0.002 0.000 2.076 118 K HA -0.037 4.284 4.320 0.002 0.000 0.204 118 K C 2.068 178.668 176.600 0.001 0.000 1.051 118 K CA 1.110 57.398 56.287 0.001 0.000 0.949 118 K CB -0.297 32.204 32.500 0.002 0.000 0.726 118 K HN 0.337 nan 8.250 nan 0.000 0.443 119 V N 2.182 122.097 119.914 0.002 0.000 2.407 119 V HA -0.082 4.039 4.120 0.002 0.000 0.245 119 V C 1.372 177.465 176.094 -0.002 0.000 1.041 119 V CA 0.841 63.142 62.300 0.002 0.000 1.040 119 V CB -0.293 31.533 31.823 0.005 0.000 0.671 119 V HN 0.167 nan 8.190 nan 0.000 0.455 120 L N 0.624 121.845 121.223 -0.004 0.000 2.452 120 L HA 0.089 4.430 4.340 0.002 0.000 0.267 120 L C 1.737 178.600 176.870 -0.012 0.000 1.188 120 L CA -0.004 54.830 54.840 -0.011 0.000 0.821 120 L CB 0.378 42.428 42.059 -0.015 0.000 1.102 120 L HN 0.260 nan 8.230 nan 0.000 0.470 121 K N 0.058 120.448 120.400 -0.016 0.000 2.026 121 K HA -0.044 4.277 4.320 0.002 0.000 0.208 121 K C 0.020 176.611 176.600 -0.015 0.000 1.048 121 K CA 1.059 57.337 56.287 -0.015 0.000 0.929 121 K CB -0.025 32.464 32.500 -0.019 0.000 0.713 121 K HN 0.465 nan 8.250 nan 0.000 0.439 122 D N -0.313 120.076 120.400 -0.019 0.000 2.970 122 D HA 0.095 4.736 4.640 0.002 0.000 0.230 122 D C -0.528 175.760 176.300 -0.020 0.000 1.276 122 D CA -0.815 53.175 54.000 -0.017 0.000 0.910 122 D CB 2.353 43.140 40.800 -0.021 0.000 1.590 122 D HN -0.027 nan 8.370 nan 0.000 0.551 123 V N 1.211 121.117 119.914 -0.013 0.000 3.214 123 V HA 0.269 4.390 4.120 0.002 0.000 0.330 123 V C 1.373 177.465 176.094 -0.004 0.000 1.403 123 V CA 0.132 62.425 62.300 -0.011 0.000 1.143 123 V CB 0.163 31.982 31.823 -0.006 0.000 1.098 123 V HN 0.361 nan 8.190 nan 0.000 0.463 124 S N 1.294 116.991 115.700 -0.004 0.000 2.365 124 S HA -0.001 4.470 4.470 0.002 0.000 0.225 124 S C 0.977 175.581 174.600 0.007 0.000 1.039 124 S CA 1.563 59.765 58.200 0.004 0.000 1.033 124 S CB -0.157 63.044 63.200 0.002 0.000 0.887 124 S HN 0.783 nan 8.310 nan 0.000 0.447 125 R N 0.027 120.524 120.500 -0.006 0.000 2.774 125 R HA 0.400 4.741 4.340 0.002 0.000 0.272 125 R C -0.540 175.742 176.300 -0.029 0.000 1.000 125 R CA -0.374 55.724 56.100 -0.003 0.000 0.906 125 R CB 1.817 32.113 30.300 -0.006 0.000 1.227 125 R HN 0.301 nan 8.270 nan 0.000 0.468 126 S N 0.661 116.351 115.700 -0.016 0.000 2.617 126 S HA 0.213 4.684 4.470 0.002 0.000 0.259 126 S C -1.830 172.656 174.600 -0.191 0.000 1.301 126 S CA -0.911 57.245 58.200 -0.073 0.000 0.984 126 S CB 0.728 63.950 63.200 0.036 0.000 0.954 126 S HN 0.377 nan 8.310 nan 0.000 0.572 127 P HA 0.126 nan 4.420 nan 0.000 0.239 127 P C -0.035 176.884 177.300 -0.635 0.000 1.184 127 P CA 0.865 63.599 63.100 -0.610 0.000 0.760 127 P CB -0.233 30.945 31.700 -0.870 0.000 0.884 128 F N -1.909 118.041 119.950 0.001 0.000 2.668 128 F HA 0.448 4.976 4.527 0.002 0.000 0.301 128 F C 1.615 177.421 175.800 0.011 0.000 1.106 128 F CA -0.019 57.984 58.000 0.005 0.000 1.289 128 F CB 0.087 39.095 39.000 0.013 0.000 1.006 128 F HN -0.041 nan 8.300 nan 0.000 0.535 129 G N 0.299 109.154 108.800 0.091 0.000 2.175 129 G HA2 -0.246 3.715 3.960 0.002 0.000 0.244 129 G HA3 -0.246 3.715 3.960 0.002 0.000 0.244 129 G C -0.164 174.779 174.900 0.072 0.000 0.982 129 G CA -0.521 44.619 45.100 0.066 0.000 0.641 129 G HN 0.311 nan 8.290 nan 0.000 0.527 130 N N 1.763 120.520 118.700 0.096 0.000 2.405 130 N HA 0.499 5.240 4.740 0.002 0.000 0.299 130 N C -2.757 172.803 175.510 0.082 0.000 1.075 130 N CA -1.313 51.797 53.050 0.099 0.000 0.884 130 N CB 2.319 40.886 38.487 0.134 0.000 1.194 130 N HN 0.122 nan 8.380 nan 0.000 0.491 131 P HA 0.145 nan 4.420 nan 0.000 0.269 131 P C -0.130 177.214 177.300 0.073 0.000 1.215 131 P CA 0.041 63.181 63.100 0.066 0.000 0.780 131 P CB 0.942 32.683 31.700 0.069 0.000 0.898 132 I N 4.396 124.996 120.570 0.048 0.000 2.337 132 I HA 0.176 4.347 4.170 0.002 0.000 0.291 132 I C -1.389 174.753 176.117 0.043 0.000 1.046 132 I CA -1.923 59.399 61.300 0.038 0.000 1.324 132 I CB 0.763 38.774 38.000 0.018 0.000 1.409 132 I HN 0.227 nan 8.210 nan 0.000 0.494 133 P HA 0.244 nan 4.420 nan 0.000 0.279 133 P C 0.591 177.911 177.300 0.034 0.000 1.276 133 P CA -0.076 63.064 63.100 0.066 0.000 0.801 133 P CB 1.251 33.022 31.700 0.117 0.000 1.127 134 G N -0.326 108.503 108.800 0.047 0.000 2.162 134 G HA2 -0.274 3.687 3.960 0.002 0.000 0.260 134 G HA3 -0.274 3.687 3.960 0.002 0.000 0.260 134 G C 0.824 175.739 174.900 0.025 0.000 0.976 134 G CA 0.417 45.537 45.100 0.033 0.000 0.655 134 G HN 0.461 nan 8.290 nan 0.000 0.533 135 L N 0.098 121.336 121.223 0.025 0.000 2.217 135 L HA 0.052 4.393 4.340 0.002 0.000 0.211 135 L C 2.523 179.404 176.870 0.019 0.000 1.107 135 L CA 1.753 56.604 54.840 0.019 0.000 0.783 135 L CB -0.331 41.739 42.059 0.018 0.000 0.919 135 L HN 0.307 nan 8.230 nan 0.000 0.442 136 D N -0.376 120.038 120.400 0.023 0.000 2.097 136 D HA -0.190 4.451 4.640 0.002 0.000 0.195 136 D C 2.031 178.343 176.300 0.020 0.000 0.989 136 D CA 0.857 54.869 54.000 0.021 0.000 0.827 136 D CB -0.048 40.767 40.800 0.025 0.000 0.966 136 D HN 0.154 nan 8.370 nan 0.000 0.456 137 E N 0.017 120.231 120.200 0.022 0.000 2.208 137 E HA -0.056 4.295 4.350 0.002 0.000 0.193 137 E C 1.978 178.588 176.600 0.017 0.000 0.988 137 E CA 0.121 56.533 56.400 0.021 0.000 0.828 137 E CB -0.076 29.640 29.700 0.025 0.000 0.763 137 E HN 0.246 nan 8.360 nan 0.000 0.478 138 L N 0.021 121.253 121.223 0.016 0.000 2.093 138 L HA 0.009 4.350 4.340 0.002 0.000 0.208 138 L C 1.401 178.278 176.870 0.012 0.000 1.085 138 L CA 2.164 57.011 54.840 0.013 0.000 0.755 138 L CB -0.252 41.814 42.059 0.012 0.000 0.904 138 L HN 0.279 nan 8.230 nan 0.000 0.435 139 G N -1.895 106.913 108.800 0.012 0.000 2.148 139 G HA2 -0.135 3.826 3.960 0.002 0.000 0.203 139 G HA3 -0.135 3.826 3.960 0.002 0.000 0.203 139 G C 0.076 174.981 174.900 0.010 0.000 0.993 139 G CA 0.067 45.173 45.100 0.011 0.000 0.661 139 G HN 0.561 nan 8.290 nan 0.000 0.518 148 P HA 0.483 nan 4.420 nan 0.000 0.271 148 P C 0.998 178.303 177.300 0.009 0.000 1.218 148 P CA 1.529 64.636 63.100 0.012 0.000 0.780 148 P CB 0.806 32.512 31.700 0.011 0.000 0.901 149 G N 2.178 110.980 108.800 0.004 0.000 2.564 149 G HA2 -0.165 3.796 3.960 0.002 0.000 0.273 149 G HA3 -0.165 3.796 3.960 0.002 0.000 0.273 149 G C -0.709 174.191 174.900 -0.001 0.000 1.242 149 G CA 0.248 45.349 45.100 0.001 0.000 0.951 149 G HN 0.800 nan 8.290 nan 0.000 0.564 150 T N 1.671 116.222 114.554 -0.005 0.000 2.886 150 T HA 0.592 4.943 4.350 0.002 0.000 0.292 150 T C 0.268 174.958 174.700 -0.017 0.000 1.012 150 T CA -0.410 61.683 62.100 -0.013 0.000 0.982 150 T CB 1.466 70.324 68.868 -0.016 0.000 1.018 150 T HN 0.919 nan 8.240 nan 0.000 0.451 151 R N 2.813 123.297 120.500 -0.027 0.000 2.537 151 R HA 0.102 4.443 4.340 0.002 0.000 0.281 151 R C 0.819 177.087 176.300 -0.054 0.000 0.988 151 R CA -0.192 55.883 56.100 -0.041 0.000 1.077 151 R CB -0.300 29.962 30.300 -0.064 0.000 0.932 151 R HN 0.408 nan 8.270 nan 0.000 0.409 152 V N 3.517 123.411 119.914 -0.033 0.000 2.311 152 V HA -0.323 3.798 4.120 0.002 0.000 0.256 152 V C 2.282 178.344 176.094 -0.055 0.000 1.077 152 V CA 2.367 64.649 62.300 -0.029 0.000 1.067 152 V CB -0.650 31.171 31.823 -0.005 0.000 0.659 152 V HN 0.798 nan 8.190 nan 0.000 0.451 153 I N -0.084 120.421 120.570 -0.108 0.000 2.361 153 I HA -0.193 3.978 4.170 0.002 0.000 0.251 153 I C 1.918 177.965 176.117 -0.117 0.000 1.133 153 I CA 1.768 62.980 61.300 -0.146 0.000 1.413 153 I CB -0.367 37.417 38.000 -0.359 0.000 1.073 153 I HN 0.353 nan 8.210 nan 0.000 0.424 154 D N -0.016 120.317 120.400 -0.111 0.000 2.262 154 D HA 0.108 4.749 4.640 0.002 0.000 0.212 154 D C 2.166 178.440 176.300 -0.044 0.000 0.964 154 D CA 1.168 55.123 54.000 -0.075 0.000 0.875 154 D CB -0.098 40.658 40.800 -0.073 0.000 0.996 154 D HN 0.392 nan 8.370 nan 0.000 0.497 155 A N 0.995 123.792 122.820 -0.039 0.000 2.016 155 A HA 0.281 4.602 4.320 0.002 0.000 0.217 155 A C 1.392 178.966 177.584 -0.016 0.000 1.162 155 A CA 0.729 52.752 52.037 -0.023 0.000 0.662 155 A CB -0.254 18.735 19.000 -0.020 0.000 0.812 155 A HN 0.194 nan 8.150 nan 0.000 0.450 156 A N -0.647 122.162 122.820 -0.018 0.000 2.388 156 A HA 0.537 4.858 4.320 0.002 0.000 0.257 156 A C 0.336 177.917 177.584 -0.006 0.000 1.095 156 A CA 0.565 52.597 52.037 -0.009 0.000 0.791 156 A CB 0.195 19.190 19.000 -0.007 0.000 1.029 156 A HN 0.308 nan 8.150 nan 0.000 0.489 157 T N -0.572 113.982 114.554 0.001 0.000 2.773 157 T HA 0.429 4.780 4.350 0.002 0.000 0.278 157 T C 1.500 176.207 174.700 0.012 0.000 1.011 157 T CA 0.283 62.386 62.100 0.006 0.000 1.014 157 T CB 1.121 69.994 68.868 0.007 0.000 1.293 157 T HN 1.130 nan 8.240 nan 0.000 0.554 158 S N 0.515 116.225 115.700 0.017 0.000 2.481 158 S HA 0.185 4.656 4.470 0.002 0.000 0.231 158 S C 0.818 175.438 174.600 0.032 0.000 0.996 158 S CA 0.337 58.552 58.200 0.025 0.000 0.942 158 S CB -0.399 62.816 63.200 0.026 0.000 0.768 158 S HN 0.591 nan 8.310 nan 0.000 0.520 159 M N 2.766 122.383 119.600 0.028 0.000 2.113 159 M HA 0.416 4.897 4.480 0.002 0.000 0.352 159 M C -2.801 173.507 176.300 0.013 0.000 1.170 159 M CA -2.097 53.223 55.300 0.032 0.000 1.053 159 M CB 1.063 33.683 32.600 0.034 0.000 1.601 159 M HN -0.090 nan 8.290 nan 0.000 0.459 160 P HA 0.122 nan 4.420 nan 0.000 0.268 160 P C -1.012 176.273 177.300 -0.025 0.000 1.205 160 P CA -0.070 63.016 63.100 -0.023 0.000 0.771 160 P CB 0.449 32.112 31.700 -0.061 0.000 0.858 161 R N 1.121 121.610 120.500 -0.018 0.000 2.740 161 R HA 0.485 4.826 4.340 0.002 0.000 0.273 161 R C -1.072 175.220 176.300 -0.013 0.000 0.998 161 R CA -0.986 55.104 56.100 -0.016 0.000 0.900 161 R CB 1.261 31.556 30.300 -0.007 0.000 1.223 161 R HN 0.262 nan 8.270 nan 0.000 0.466 162 K N 1.771 122.165 120.400 -0.010 0.000 2.297 162 K HA 0.284 4.605 4.320 0.002 0.000 0.286 162 K C 0.011 176.611 176.600 -0.000 0.000 1.053 162 K CA -0.343 55.942 56.287 -0.002 0.000 0.940 162 K CB 0.909 33.410 32.500 0.001 0.000 1.019 162 K HN 0.515 nan 8.250 nan 0.000 0.475 163 V N 0.717 120.631 119.914 -0.000 0.000 3.156 163 V HA 0.621 4.742 4.120 0.002 0.000 0.311 163 V C -0.872 175.218 176.094 -0.007 0.000 1.208 163 V CA -1.296 61.002 62.300 -0.003 0.000 1.063 163 V CB 1.815 33.634 31.823 -0.006 0.000 1.098 163 V HN 0.774 nan 8.190 nan 0.000 0.452 164 R N 1.037 121.531 120.500 -0.010 0.000 2.445 164 R HA 0.590 4.931 4.340 0.002 0.000 0.308 164 R C -0.977 175.309 176.300 -0.023 0.000 0.961 164 R CA -0.857 55.233 56.100 -0.017 0.000 0.862 164 R CB 1.405 31.698 30.300 -0.011 0.000 1.144 164 R HN 0.780 nan 8.270 nan 0.000 0.447 165 I N 6.492 127.040 120.570 -0.037 0.000 2.533 165 I HA -0.021 4.150 4.170 0.002 0.000 0.284 165 I C 1.370 177.472 176.117 -0.025 0.000 1.109 165 I CA 0.323 61.603 61.300 -0.034 0.000 1.412 165 I CB 1.278 39.246 38.000 -0.052 0.000 1.396 165 I HN 0.628 nan 8.210 nan 0.000 0.543 166 V N 2.916 122.822 119.914 -0.014 0.000 3.605 166 V HA 0.358 4.479 4.120 0.002 0.000 0.284 166 V C 0.323 176.415 176.094 -0.004 0.000 1.386 166 V CA 0.160 62.454 62.300 -0.009 0.000 1.053 166 V CB 0.220 32.040 31.823 -0.004 0.000 0.857 166 V HN 0.871 nan 8.190 nan 0.000 0.436 167 Q N -0.979 118.822 119.800 0.001 0.000 2.574 167 Q HA 0.500 4.841 4.340 0.002 0.000 0.265 167 Q C -0.817 175.195 176.000 0.020 0.000 0.975 167 Q CA -0.443 55.366 55.803 0.010 0.000 0.923 167 Q CB 2.513 31.268 28.738 0.029 0.000 1.518 167 Q HN 0.198 nan 8.270 nan 0.000 0.401 168 I N 0.876 121.457 120.570 0.017 0.000 4.124 168 I HA 0.115 4.286 4.170 0.002 0.000 0.311 168 I C -0.170 175.989 176.117 0.069 0.000 1.259 168 I CA -0.159 61.161 61.300 0.034 0.000 1.315 168 I CB 0.438 38.436 38.000 -0.004 0.000 1.223 168 I HN 0.706 nan 8.210 nan 0.000 0.441 169 N N 2.479 121.207 118.700 0.047 0.000 2.738 169 N HA -0.165 4.576 4.740 0.002 0.000 0.249 169 N C 1.064 176.596 175.510 0.035 0.000 1.047 169 N CA 1.042 54.132 53.050 0.065 0.000 0.707 169 N CB -0.647 38.003 38.487 0.272 0.000 0.937 169 N HN 0.577 nan 8.380 nan 0.000 0.545 170 E N 0.008 120.184 120.200 -0.040 0.000 2.267 170 E HA -0.160 4.191 4.350 0.002 0.000 0.197 170 E C 1.784 178.410 176.600 0.043 0.000 0.998 170 E CA 0.613 57.018 56.400 0.007 0.000 0.830 170 E CB -0.183 29.234 29.700 -0.472 0.000 0.751 170 E HN 0.732 nan 8.360 nan 0.000 0.491 171 I N -0.053 120.404 120.570 -0.189 0.000 2.454 171 I HA -0.207 3.964 4.170 0.002 0.000 0.254 171 I C 1.433 177.405 176.117 -0.242 0.000 1.156 171 I CA 1.045 62.160 61.300 -0.308 0.000 1.433 171 I CB -0.034 37.634 38.000 -0.554 0.000 1.082 171 I HN -0.063 nan 8.210 nan 0.000 0.432 172 F N -0.338 119.663 119.950 0.086 0.000 2.727 172 F HA 0.148 4.676 4.527 0.001 0.000 0.302 172 F C 1.046 176.886 175.800 0.067 0.000 1.097 172 F CA -0.550 57.489 58.000 0.065 0.000 1.330 172 F CB 0.083 39.114 39.000 0.051 0.000 1.084 172 F HN -0.018 nan 8.300 nan 0.000 0.578 173 Q N 0.700 120.639 119.800 0.232 0.000 2.259 173 Q HA 0.182 4.524 4.340 0.002 0.000 0.249 173 Q C 1.062 177.092 176.000 0.050 0.000 0.914 173 Q CA 0.011 55.895 55.803 0.134 0.000 0.904 173 Q CB 2.491 31.300 28.738 0.119 0.000 1.213 173 Q HN 0.077 nan 8.270 nan 0.000 0.428 174 V N 1.013 120.924 119.914 -0.006 0.000 2.672 174 V HA -0.032 4.089 4.120 0.002 0.000 0.242 174 V C 0.467 176.490 176.094 -0.118 0.000 1.059 174 V CA 0.827 63.103 62.300 -0.041 0.000 1.081 174 V CB 0.157 31.966 31.823 -0.024 0.000 0.752 174 V HN 0.590 nan 8.190 nan 0.000 0.472 175 E N 1.029 121.142 120.200 -0.145 0.000 1.944 175 E HA 0.138 4.489 4.350 0.002 0.000 0.272 175 E C 0.554 176.905 176.600 -0.414 0.000 1.195 175 E CA 0.184 56.464 56.400 -0.201 0.000 0.926 175 E CB 1.154 30.778 29.700 -0.127 0.000 1.051 175 E HN 0.177 nan 8.360 nan 0.000 0.404 176 T N 1.747 116.035 114.554 -0.443 0.000 3.001 176 T HA -0.039 4.312 4.350 0.002 0.000 0.251 176 T C 1.014 175.420 174.700 -0.489 0.000 1.040 176 T CA 0.027 61.674 62.100 -0.756 0.000 0.985 176 T CB 0.342 68.983 68.868 -0.377 0.000 1.011 176 T HN 0.400 nan 8.240 nan 0.000 0.509 177 D N 1.578 121.824 120.400 -0.256 0.000 2.182 177 D HA -0.161 4.480 4.640 0.002 0.000 0.201 177 D C 1.665 177.917 176.300 -0.081 0.000 0.986 177 D CA 0.948 54.876 54.000 -0.120 0.000 0.847 177 D CB -0.121 40.631 40.800 -0.079 0.000 0.942 177 D HN 0.464 nan 8.370 nan 0.000 0.467 178 Q N -0.688 119.035 119.800 -0.129 0.000 2.432 178 Q HA -0.014 4.327 4.340 0.002 0.000 0.205 178 Q C 1.788 177.854 176.000 0.110 0.000 0.945 178 Q CA 0.070 55.861 55.803 -0.019 0.000 0.924 178 Q CB -0.059 28.668 28.738 -0.018 0.000 1.016 178 Q HN 0.207 nan 8.270 nan 0.000 0.503 179 F N 1.249 121.203 119.950 0.007 0.000 2.091 179 F HA -0.226 4.302 4.527 0.002 0.000 0.299 179 F C 2.435 178.237 175.800 0.004 0.000 1.103 179 F CA 1.412 59.414 58.000 0.003 0.000 1.228 179 F CB -1.154 37.846 39.000 -0.000 0.000 0.984 179 F HN 0.031 nan 8.300 nan 0.000 0.477 180 T N -0.631 114.058 114.554 0.226 0.000 2.904 180 T HA -0.159 4.192 4.350 0.002 0.000 0.267 180 T C 1.931 176.683 174.700 0.087 0.000 1.059 180 T CA 1.040 63.214 62.100 0.123 0.000 1.137 180 T CB -0.250 68.671 68.868 0.089 0.000 0.879 180 T HN 0.310 nan 8.240 nan 0.000 0.467 181 Q N 0.244 120.093 119.800 0.081 0.000 2.061 181 Q HA -0.106 4.235 4.340 0.002 0.000 0.204 181 Q C 2.207 178.248 176.000 0.068 0.000 0.984 181 Q CA 1.120 56.960 55.803 0.062 0.000 0.846 181 Q CB -0.323 28.445 28.738 0.050 0.000 0.902 181 Q HN 0.305 nan 8.270 nan 0.000 0.421 182 L N 0.430 121.703 121.223 0.084 0.000 1.989 182 L HA -0.198 4.143 4.340 0.002 0.000 0.211 182 L C 2.224 179.126 176.870 0.054 0.000 1.071 182 L CA 1.620 56.501 54.840 0.069 0.000 0.749 182 L CB -1.070 41.041 42.059 0.086 0.000 0.890 182 L HN 0.260 nan 8.230 nan 0.000 0.431 183 L N -0.715 120.540 121.223 0.055 0.000 2.042 183 L HA -0.261 4.080 4.340 0.002 0.000 0.210 183 L C 2.072 178.968 176.870 0.044 0.000 1.076 183 L CA 1.316 56.178 54.840 0.037 0.000 0.749 183 L CB -0.615 41.462 42.059 0.031 0.000 0.893 183 L HN 0.285 nan 8.230 nan 0.000 0.432 184 D N -0.146 120.284 120.400 0.049 0.000 2.269 184 D HA -0.059 4.582 4.640 0.002 0.000 0.208 184 D C 1.750 178.083 176.300 0.055 0.000 0.963 184 D CA 1.121 55.148 54.000 0.045 0.000 0.864 184 D CB 0.136 40.960 40.800 0.040 0.000 0.936 184 D HN 0.296 nan 8.370 nan 0.000 0.505 185 A N 1.249 124.113 122.820 0.073 0.000 2.379 185 A HA 0.036 4.357 4.320 0.002 0.000 0.236 185 A C 0.225 177.925 177.584 0.194 0.000 1.272 185 A CA 0.253 52.355 52.037 0.108 0.000 0.886 185 A CB -0.227 18.835 19.000 0.103 0.000 0.962 185 A HN 0.134 nan 8.150 nan 0.000 0.504 186 D N -0.116 120.365 120.400 0.136 0.000 2.720 186 D HA -0.229 4.412 4.640 0.002 0.000 0.229 186 D C -0.508 175.829 176.300 0.061 0.000 1.198 186 D CA 0.900 54.976 54.000 0.126 0.000 0.639 186 D CB -1.979 38.898 40.800 0.129 0.000 1.003 186 D HN 0.517 nan 8.370 nan 0.000 0.411 187 I N 0.357 120.912 120.570 -0.025 0.000 2.304 187 I HA 0.375 4.546 4.170 0.002 0.000 0.291 187 I C 1.153 177.212 176.117 -0.095 0.000 1.018 187 I CA -0.470 60.733 61.300 -0.162 0.000 1.260 187 I CB 0.884 38.825 38.000 -0.098 0.000 1.390 187 I HN -0.007 nan 8.210 nan 0.000 0.475 188 R N 3.632 124.062 120.500 -0.118 0.000 2.855 188 R HA 0.510 4.851 4.340 0.002 0.000 0.266 188 R C -1.024 175.229 176.300 -0.079 0.000 1.034 188 R CA -0.869 55.184 56.100 -0.078 0.000 0.944 188 R CB 2.407 32.673 30.300 -0.057 0.000 1.219 188 R HN 0.401 nan 8.270 nan 0.000 0.474 189 V N 0.901 120.779 119.914 -0.060 0.000 2.673 189 V HA 0.403 4.524 4.120 0.002 0.000 0.303 189 V C 0.847 176.913 176.094 -0.046 0.000 1.046 189 V CA 1.594 63.864 62.300 -0.049 0.000 1.126 189 V CB 0.389 32.190 31.823 -0.036 0.000 0.934 189 V HN 1.000 nan 8.190 nan 0.000 0.487 190 G N 3.486 112.259 108.800 -0.044 0.000 2.194 190 G HA2 -0.225 3.736 3.960 0.002 0.000 0.236 190 G HA3 -0.225 3.736 3.960 0.002 0.000 0.236 190 G C 0.377 175.250 174.900 -0.045 0.000 0.987 190 G CA 0.167 45.246 45.100 -0.034 0.000 0.635 190 G HN 1.333 nan 8.290 nan 0.000 0.520 191 S N 1.514 117.158 115.700 -0.092 0.000 2.549 191 S HA 0.435 4.906 4.470 0.002 0.000 0.279 191 S C 0.187 174.718 174.600 -0.116 0.000 1.321 191 S CA -0.157 57.946 58.200 -0.162 0.000 1.054 191 S CB 1.043 63.998 63.200 -0.408 0.000 0.899 191 S HN 0.468 nan 8.310 nan 0.000 0.497 192 E N 1.856 122.034 120.200 -0.037 0.000 2.167 192 E HA 0.471 4.822 4.350 0.002 0.000 0.284 192 E C -0.354 176.285 176.600 0.065 0.000 1.016 192 E CA -0.676 55.731 56.400 0.011 0.000 0.817 192 E CB 1.079 30.804 29.700 0.042 0.000 1.080 192 E HN 0.433 nan 8.360 nan 0.000 0.397 193 V N -0.239 119.692 119.914 0.028 0.000 3.114 193 V HA 0.467 4.588 4.120 0.002 0.000 0.308 193 V C -0.565 175.548 176.094 0.032 0.000 1.168 193 V CA -1.166 61.164 62.300 0.050 0.000 1.015 193 V CB 2.007 33.813 31.823 -0.028 0.000 1.050 193 V HN 0.752 nan 8.190 nan 0.000 0.433 194 E N 2.787 123.008 120.200 0.034 0.000 2.266 194 E HA 0.676 5.027 4.350 0.002 0.000 0.277 194 E C -0.706 175.897 176.600 0.006 0.000 1.018 194 E CA -0.816 55.589 56.400 0.008 0.000 0.840 194 E CB 1.644 31.340 29.700 -0.008 0.000 1.082 194 E HN 0.905 nan 8.360 nan 0.000 0.395 195 I N 1.383 121.953 120.570 -0.001 0.000 2.608 195 I HA 0.754 4.925 4.170 0.002 0.000 0.295 195 I C -1.376 174.741 176.117 -0.001 0.000 1.049 195 I CA -1.071 60.229 61.300 0.001 0.000 1.063 195 I CB 2.030 40.029 38.000 -0.001 0.000 1.248 195 I HN 0.393 nan 8.210 nan 0.000 0.424 196 V N 3.401 123.318 119.914 0.005 0.000 2.969 196 V HA 0.428 4.549 4.120 0.002 0.000 0.304 196 V C -1.812 174.290 176.094 0.012 0.000 1.192 196 V CA -0.269 62.035 62.300 0.008 0.000 0.962 196 V CB 2.304 34.133 31.823 0.010 0.000 1.045 196 V HN 0.939 nan 8.190 nan 0.000 0.428 197 D N 4.394 124.801 120.400 0.013 0.000 2.274 197 D HA 0.475 5.116 4.640 0.002 0.000 0.239 197 D C 0.536 176.848 176.300 0.020 0.000 1.104 197 D CA -0.284 53.725 54.000 0.014 0.000 0.840 197 D CB 1.353 42.159 40.800 0.010 0.000 1.100 197 D HN 0.718 nan 8.370 nan 0.000 0.477 198 R N 1.475 121.988 120.500 0.022 0.000 2.541 198 R HA 0.413 4.754 4.340 0.002 0.000 0.332 198 R C 0.248 176.563 176.300 0.024 0.000 0.951 198 R CA 0.229 56.345 56.100 0.025 0.000 1.136 198 R CB 0.107 30.426 30.300 0.031 0.000 1.449 198 R HN 0.298 nan 8.270 nan 0.000 0.531 199 D N -0.123 120.290 120.400 0.022 0.000 4.052 199 D HA 0.283 4.924 4.640 0.002 0.000 0.347 199 D C -0.210 176.102 176.300 0.019 0.000 1.574 199 D CA -0.459 53.553 54.000 0.021 0.000 0.972 199 D CB -0.505 40.307 40.800 0.020 0.000 1.472 199 D HN 0.151 nan 8.370 nan 0.000 0.623 200 G N -0.525 108.287 108.800 0.019 0.000 2.764 200 G HA2 0.554 4.515 3.960 0.002 0.000 0.278 200 G HA3 0.554 4.515 3.960 0.002 0.000 0.278 200 G C 0.167 175.082 174.900 0.024 0.000 0.686 200 G CA 1.934 47.047 45.100 0.022 0.000 2.105 200 G HN 1.530 nan 8.290 nan 0.000 0.562 201 H N 0.464 119.548 119.070 0.024 0.000 2.947 201 H HA 0.664 5.221 4.556 0.002 0.000 0.354 201 H C -0.638 174.705 175.328 0.024 0.000 1.085 201 H CA -0.943 55.120 56.048 0.025 0.000 1.253 201 H CB 1.088 30.864 29.762 0.022 0.000 1.757 201 H HN 0.349 nan 8.280 nan 0.000 0.523 202 I N 2.443 123.028 120.570 0.025 0.000 2.440 202 I HA 0.425 4.596 4.170 0.002 0.000 0.294 202 I C 0.119 176.250 176.117 0.023 0.000 0.995 202 I CA -0.304 61.009 61.300 0.021 0.000 1.306 202 I CB 1.982 39.992 38.000 0.018 0.000 1.407 202 I HN 0.686 nan 8.210 nan 0.000 0.501 203 T N 6.951 121.517 114.554 0.021 0.000 2.824 203 T HA 0.557 4.908 4.350 0.002 0.000 0.282 203 T C -0.356 174.357 174.700 0.021 0.000 0.993 203 T CA -0.528 61.586 62.100 0.023 0.000 0.967 203 T CB 1.088 69.970 68.868 0.023 0.000 0.960 203 T HN 0.255 nan 8.240 nan 0.000 0.441 204 L N 2.558 123.796 121.223 0.025 0.000 2.317 204 L HA 0.639 4.980 4.340 0.002 0.000 0.281 204 L C 0.112 177.005 176.870 0.039 0.000 1.024 204 L CA -0.730 54.125 54.840 0.026 0.000 0.810 204 L CB 1.664 43.736 42.059 0.022 0.000 1.240 204 L HN 0.566 nan 8.230 nan 0.000 0.427 205 S N 1.090 116.817 115.700 0.046 0.000 2.500 205 S HA 0.497 4.968 4.470 0.002 0.000 0.301 205 S C -1.057 173.624 174.600 0.134 0.000 1.092 205 S CA -0.598 57.642 58.200 0.067 0.000 1.030 205 S CB 1.535 64.756 63.200 0.035 0.000 1.031 205 S HN 0.574 nan 8.310 nan 0.000 0.483 206 H N 2.534 121.603 119.070 -0.002 0.000 2.934 206 H HA 0.250 4.807 4.556 0.001 0.000 0.340 206 H C -0.589 174.737 175.328 -0.004 0.000 1.008 206 H CA -0.464 55.581 56.048 -0.004 0.000 1.317 206 H CB 0.486 30.249 29.762 0.001 0.000 1.670 206 H HN 0.756 nan 8.280 nan 0.000 0.516 207 N N 3.259 121.828 118.700 -0.217 0.000 2.714 207 N HA -0.182 4.559 4.740 0.002 0.000 0.250 207 N C 0.977 176.435 175.510 -0.087 0.000 1.117 207 N CA 1.505 54.434 53.050 -0.203 0.000 0.719 207 N CB -1.389 36.923 38.487 -0.292 0.000 1.081 207 N HN 1.065 nan 8.380 nan 0.000 0.557 208 G N -2.549 106.227 108.800 -0.041 0.000 2.148 208 G HA2 -0.192 3.769 3.960 0.002 0.000 0.254 208 G HA3 -0.192 3.769 3.960 0.002 0.000 0.254 208 G C 0.106 175.006 174.900 -0.001 0.000 0.981 208 G CA 1.284 46.374 45.100 -0.017 0.000 0.670 208 G HN 1.029 nan 8.290 nan 0.000 0.528 209 K N 0.331 120.736 120.400 0.007 0.000 2.213 209 K HA 0.664 4.985 4.320 0.002 0.000 0.270 209 K C -0.332 176.293 176.600 0.042 0.000 1.002 209 K CA -0.328 55.974 56.287 0.025 0.000 0.868 209 K CB 0.918 33.437 32.500 0.031 0.000 1.093 209 K HN 0.181 nan 8.250 nan 0.000 0.454 210 D N 0.833 121.255 120.400 0.036 0.000 2.177 210 D HA 0.495 5.136 4.640 0.002 0.000 0.247 210 D C -0.778 175.545 176.300 0.039 0.000 1.063 210 D CA -0.384 53.638 54.000 0.037 0.000 0.867 210 D CB 1.850 42.669 40.800 0.030 0.000 1.168 210 D HN 0.220 nan 8.370 nan 0.000 0.445 211 V N 2.311 122.249 119.914 0.040 0.000 2.376 211 V HA 0.215 4.336 4.120 0.002 0.000 0.287 211 V C 0.111 176.225 176.094 0.032 0.000 1.015 211 V CA -0.889 61.433 62.300 0.037 0.000 0.834 211 V CB 1.457 33.305 31.823 0.043 0.000 1.001 211 V HN 0.430 nan 8.190 nan 0.000 0.428 212 E N 4.826 125.043 120.200 0.027 0.000 2.180 212 E HA 0.385 4.736 4.350 0.002 0.000 0.283 212 E C -0.799 175.816 176.600 0.024 0.000 1.061 212 E CA -0.411 56.004 56.400 0.025 0.000 0.861 212 E CB 0.740 30.452 29.700 0.021 0.000 1.056 212 E HN 0.603 nan 8.360 nan 0.000 0.407 213 L N 5.545 126.785 121.223 0.028 0.000 2.349 213 L HA 0.237 4.578 4.340 0.002 0.000 0.275 213 L C 0.319 177.206 176.870 0.028 0.000 1.115 213 L CA -0.538 54.321 54.840 0.031 0.000 0.820 213 L CB 0.564 42.647 42.059 0.039 0.000 1.135 213 L HN 0.506 nan 8.230 nan 0.000 0.445 214 L N 2.396 123.631 121.223 0.021 0.000 2.464 214 L HA 0.039 4.380 4.340 0.002 0.000 0.264 214 L C 1.196 178.091 176.870 0.042 0.000 1.199 214 L CA -0.261 54.590 54.840 0.019 0.000 0.818 214 L CB 0.464 42.521 42.059 -0.003 0.000 1.102 214 L HN 0.617 nan 8.230 nan 0.000 0.473 215 D N 0.531 120.959 120.400 0.047 0.000 2.178 215 D HA -0.144 4.497 4.640 0.002 0.000 0.202 215 D C 1.480 177.849 176.300 0.114 0.000 0.974 215 D CA 1.251 55.312 54.000 0.102 0.000 0.841 215 D CB 0.032 40.886 40.800 0.091 0.000 0.953 215 D HN 0.609 nan 8.370 nan 0.000 0.478 216 D N -0.069 120.345 120.400 0.024 0.000 2.104 216 D HA -0.149 4.492 4.640 0.002 0.000 0.194 216 D C 1.893 178.244 176.300 0.085 0.000 0.994 216 D CA 0.501 54.507 54.000 0.010 0.000 0.830 216 D CB 0.009 40.801 40.800 -0.013 0.000 0.959 216 D HN 0.024 nan 8.370 nan 0.000 0.452 217 L N 0.464 121.732 121.223 0.075 0.000 2.093 217 L HA 0.053 4.394 4.340 0.002 0.000 0.208 217 L C 2.025 178.962 176.870 0.111 0.000 1.085 217 L CA 1.345 56.243 54.840 0.096 0.000 0.755 217 L CB -0.867 41.234 42.059 0.071 0.000 0.904 217 L HN 0.012 nan 8.230 nan 0.000 0.435 218 A N -1.966 120.921 122.820 0.112 0.000 2.015 218 A HA -0.211 4.110 4.320 0.002 0.000 0.219 218 A C 2.081 179.714 177.584 0.082 0.000 1.163 218 A CA 1.302 53.392 52.037 0.087 0.000 0.646 218 A CB -0.903 18.140 19.000 0.072 0.000 0.806 218 A HN 0.650 nan 8.150 nan 0.000 0.448 219 H N -1.774 117.312 119.070 0.026 0.000 2.546 219 H HA -0.019 4.538 4.556 0.002 0.000 0.277 219 H C 1.515 176.865 175.328 0.036 0.000 1.004 219 H CA 1.441 57.503 56.048 0.023 0.000 1.231 219 H CB 0.325 30.095 29.762 0.013 0.000 1.382 219 H HN 0.471 nan 8.280 nan 0.000 0.580 220 T N 0.107 114.759 114.554 0.163 0.000 3.038 220 T HA 0.175 4.526 4.350 0.002 0.000 0.244 220 T C 0.825 175.592 174.700 0.112 0.000 1.016 220 T CA -0.156 62.035 62.100 0.152 0.000 1.098 220 T CB 0.489 69.468 68.868 0.185 0.000 0.954 220 T HN 0.014 nan 8.240 nan 0.000 0.469 221 I N 2.939 123.561 120.570 0.087 0.000 2.471 221 I HA 0.241 4.412 4.170 0.002 0.000 0.286 221 I C 0.243 176.380 176.117 0.034 0.000 1.079 221 I CA -0.005 61.330 61.300 0.058 0.000 1.398 221 I CB 0.625 38.654 38.000 0.048 0.000 1.403 221 I HN -0.070 nan 8.210 nan 0.000 0.530 222 R N 6.645 127.162 120.500 0.028 0.000 2.589 222 R HA 0.731 5.072 4.340 0.002 0.000 0.293 222 R C -0.923 175.379 176.300 0.004 0.000 0.963 222 R CA -0.924 55.184 56.100 0.014 0.000 0.905 222 R CB 2.006 32.318 30.300 0.020 0.000 1.144 222 R HN 0.527 nan 8.270 nan 0.000 0.459 223 I N -2.270 118.298 120.570 -0.002 0.000 2.892 223 I HA 0.557 4.728 4.170 0.002 0.000 0.306 223 I C -0.612 175.502 176.117 -0.006 0.000 1.078 223 I CA -0.818 60.478 61.300 -0.006 0.000 1.032 223 I CB 2.122 40.117 38.000 -0.009 0.000 1.229 223 I HN 0.471 nan 8.210 nan 0.000 0.435 224 E N 1.658 121.854 120.200 -0.006 0.000 2.277 224 E HA 0.387 4.738 4.350 0.002 0.000 0.266 224 E C -1.019 175.579 176.600 -0.004 0.000 0.901 224 E CA -0.965 55.432 56.400 -0.004 0.000 0.782 224 E CB 1.373 31.071 29.700 -0.003 0.000 1.228 224 E HN 0.525 nan 8.360 nan 0.000 0.424 225 E N 1.572 121.770 120.200 -0.003 0.000 2.415 225 E HA 0.024 4.375 4.350 0.002 0.000 0.262 225 E C 0.495 177.094 176.600 -0.001 0.000 1.038 225 E CA 0.119 56.518 56.400 -0.002 0.000 0.921 225 E CB 0.474 30.174 29.700 -0.001 0.000 0.950 225 E HN 0.392 nan 8.360 nan 0.000 0.438 226 L N 0.000 121.223 121.223 0.000 0.000 2.949 226 L HA 0.000 4.341 4.340 0.002 0.000 0.249 226 L CA 0.000 54.841 54.840 0.002 0.000 0.813 226 L CB 0.000 42.061 42.059 0.004 0.000 0.961 226 L HN 0.000 nan 8.230 nan 0.000 0.502