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 3q09_1_H DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.660 176.600 0.101 0.000 0.988 8 K CA 0.000 56.318 56.287 0.052 0.000 0.838 8 K CB 0.000 32.519 32.500 0.032 0.000 1.064 9 I N 3.374 124.002 120.570 0.096 0.000 2.517 9 I HA 0.201 4.371 4.170 0.001 0.000 0.280 9 I C -0.838 175.315 176.117 0.060 0.000 1.061 9 I CA -0.439 60.933 61.300 0.120 0.000 1.091 9 I CB 1.804 39.856 38.000 0.087 0.000 1.205 9 I HN 0.430 nan 8.210 nan 0.000 0.459 10 E N 5.383 125.622 120.200 0.065 0.000 2.134 10 E HA 0.251 4.601 4.350 0.001 0.000 0.278 10 E C 0.844 177.454 176.600 0.017 0.000 0.959 10 E CA -0.447 55.973 56.400 0.033 0.000 0.783 10 E CB 2.236 31.957 29.700 0.035 0.000 1.095 10 E HN 0.480 nan 8.360 nan 0.000 0.399 11 R N 3.177 123.674 120.500 -0.005 0.000 2.134 11 R HA -0.229 4.111 4.340 0.001 0.000 0.248 11 R C 1.863 178.156 176.300 -0.012 0.000 1.143 11 R CA 2.359 58.446 56.100 -0.021 0.000 0.957 11 R CB -0.530 29.755 30.300 -0.025 0.000 0.867 11 R HN 0.696 nan 8.270 nan 0.000 0.441 12 G N -1.247 107.554 108.800 0.002 0.000 2.442 12 G HA2 -0.239 3.721 3.960 0.001 0.000 0.219 12 G HA3 -0.239 3.721 3.960 0.001 0.000 0.219 12 G C 1.248 176.157 174.900 0.015 0.000 1.141 12 G CA 1.298 46.403 45.100 0.008 0.000 0.763 12 G HN 0.438 nan 8.290 nan 0.000 0.554 13 T N 0.569 115.140 114.554 0.028 0.000 2.814 13 T HA 0.068 4.418 4.350 0.001 0.000 0.254 13 T C 2.284 177.018 174.700 0.056 0.000 1.037 13 T CA 0.596 62.726 62.100 0.050 0.000 1.143 13 T CB -0.100 68.813 68.868 0.075 0.000 0.866 13 T HN 0.191 nan 8.240 nan 0.000 0.431 14 I N 0.852 121.447 120.570 0.042 0.000 2.335 14 I HA -0.044 4.127 4.170 0.001 0.000 0.251 14 I C 1.237 177.311 176.117 -0.071 0.000 1.129 14 I CA 1.240 62.519 61.300 -0.036 0.000 1.402 14 I CB 0.028 37.923 38.000 -0.176 0.000 1.069 14 I HN 0.196 nan 8.210 nan 0.000 0.424 15 L N -0.036 121.157 121.223 -0.050 0.000 2.660 15 L HA 0.022 4.362 4.340 0.001 0.000 0.238 15 L C 1.099 177.939 176.870 -0.050 0.000 1.161 15 L CA 0.265 55.069 54.840 -0.059 0.000 0.937 15 L CB -0.294 41.736 42.059 -0.048 0.000 1.122 15 L HN 0.167 nan 8.230 nan 0.000 0.435 16 T N -2.413 112.123 114.554 -0.031 0.000 3.092 16 T HA 0.127 4.477 4.350 0.001 0.000 0.273 16 T C 0.471 175.167 174.700 -0.006 0.000 0.898 16 T CA -0.092 61.999 62.100 -0.013 0.000 0.868 16 T CB 0.809 69.681 68.868 0.007 0.000 1.228 16 T HN 0.166 nan 8.240 nan 0.000 0.555 17 Q N 1.973 121.774 119.800 0.002 0.000 2.257 17 Q HA 0.439 4.779 4.340 0.001 0.000 0.262 17 Q C -2.564 173.435 176.000 -0.002 0.000 0.997 17 Q CA -2.309 53.510 55.803 0.028 0.000 0.873 17 Q CB 2.084 30.887 28.738 0.108 0.000 1.312 17 Q HN 0.158 nan 8.270 nan 0.000 0.450 18 P HA 0.162 nan 4.420 nan 0.000 0.278 18 P C -0.073 177.207 177.300 -0.035 0.000 1.266 18 P CA 0.068 63.148 63.100 -0.032 0.000 0.807 18 P CB 0.744 32.426 31.700 -0.030 0.000 1.094 19 G N -1.196 107.544 108.800 -0.100 0.000 2.147 19 G HA2 -0.150 3.810 3.960 0.001 0.000 0.244 19 G HA3 -0.150 3.810 3.960 0.001 0.000 0.244 19 G C -0.297 174.447 174.900 -0.260 0.000 1.005 19 G CA -0.068 44.936 45.100 -0.160 0.000 0.713 19 G HN 0.515 nan 8.290 nan 0.000 0.515 20 V N 0.836 120.584 119.914 -0.276 0.000 2.417 20 V HA 0.660 4.780 4.120 0.001 0.000 0.291 20 V C 0.143 176.084 176.094 -0.256 0.000 1.024 20 V CA -0.925 61.227 62.300 -0.246 0.000 0.861 20 V CB 1.181 32.913 31.823 -0.152 0.000 0.985 20 V HN 0.213 nan 8.190 nan 0.000 0.436 21 F N 2.716 122.700 119.950 0.058 0.000 2.410 21 F HA 0.637 5.164 4.527 0.001 0.000 0.348 21 F C 1.028 176.841 175.800 0.022 0.000 1.106 21 F CA -0.217 57.827 58.000 0.074 0.000 1.163 21 F CB 1.249 40.272 39.000 0.038 0.000 1.129 21 F HN 0.530 nan 8.300 nan 0.000 0.516 22 G N 2.134 111.030 108.800 0.159 0.000 2.416 22 G HA2 0.576 4.537 3.960 0.001 0.000 0.324 22 G HA3 0.576 4.537 3.960 0.001 0.000 0.324 22 G C -1.721 173.084 174.900 -0.158 0.000 1.194 22 G CA -0.616 44.326 45.100 -0.263 0.000 0.922 22 G HN 0.482 nan 8.290 nan 0.000 0.467 23 V N 2.973 122.731 119.914 -0.259 0.000 2.380 23 V HA 0.380 4.501 4.120 0.001 0.000 0.286 23 V C -1.008 174.988 176.094 -0.163 0.000 1.015 23 V CA -0.648 61.599 62.300 -0.088 0.000 0.834 23 V CB 0.790 32.600 31.823 -0.020 0.000 1.009 23 V HN 0.624 nan 8.190 nan 0.000 0.428 24 F N 2.542 122.502 119.950 0.017 0.000 2.404 24 F HA 0.604 5.131 4.527 0.001 0.000 0.354 24 F C 0.720 176.592 175.800 0.120 0.000 1.122 24 F CA -0.332 57.733 58.000 0.108 0.000 1.080 24 F CB 1.902 40.913 39.000 0.018 0.000 1.131 24 F HN 0.327 nan 8.300 nan 0.000 0.471 25 T N 4.372 119.160 114.554 0.389 0.000 2.930 25 T HA 0.390 4.740 4.350 0.001 0.000 0.313 25 T C -0.349 174.543 174.700 0.319 0.000 1.019 25 T CA -0.768 61.486 62.100 0.257 0.000 1.004 25 T CB 0.730 69.781 68.868 0.305 0.000 0.987 25 T HN 0.153 nan 8.240 nan 0.000 0.456 26 M N 3.641 123.297 119.600 0.092 0.000 2.146 26 M HA 0.523 5.004 4.480 0.001 0.000 0.357 26 M C -0.680 175.538 176.300 -0.135 0.000 1.261 26 M CA -0.992 54.359 55.300 0.086 0.000 1.106 26 M CB -0.529 32.072 32.600 0.001 0.000 1.612 26 M HN 0.456 nan 8.290 nan 0.000 0.470 27 F N 1.724 121.496 119.950 -0.297 0.000 2.492 27 F HA 0.602 5.130 4.527 0.001 0.000 0.327 27 F C 0.342 175.918 175.800 -0.373 0.000 1.079 27 F CA -0.753 57.015 58.000 -0.387 0.000 0.967 27 F CB 1.641 40.136 39.000 -0.841 0.000 1.169 27 F HN 0.362 nan 8.300 nan 0.000 0.472 28 K N 4.156 124.607 120.400 0.085 0.000 2.535 28 K HA 0.422 4.742 4.320 0.001 0.000 0.253 28 K C -1.209 175.461 176.600 0.117 0.000 0.953 28 K CA -0.539 55.752 56.287 0.007 0.000 0.863 28 K CB 1.017 33.367 32.500 -0.250 0.000 1.111 28 K HN 0.676 nan 8.250 nan 0.000 0.431 29 L N 4.943 126.231 121.223 0.107 0.000 2.601 29 L HA 0.036 4.376 4.340 0.001 0.000 0.277 29 L C 0.875 177.809 176.870 0.106 0.000 1.219 29 L CA 0.425 55.298 54.840 0.056 0.000 0.915 29 L CB 0.037 42.060 42.059 -0.061 0.000 1.160 29 L HN 0.501 nan 8.230 nan 0.000 0.494 30 R N 4.831 125.412 120.500 0.135 0.000 2.641 30 R HA 0.100 4.440 4.340 0.001 0.000 0.269 30 R C -1.325 175.091 176.300 0.193 0.000 1.074 30 R CA -1.510 54.684 56.100 0.157 0.000 1.133 30 R CB 0.177 30.567 30.300 0.151 0.000 1.029 30 R HN 0.395 nan 8.270 nan 0.000 0.488 31 P HA -0.226 nan 4.420 nan 0.000 0.216 31 P C 0.444 177.846 177.300 0.170 0.000 1.154 31 P CA 1.483 64.674 63.100 0.152 0.000 0.865 31 P CB -0.009 31.754 31.700 0.105 0.000 0.789 32 D N -1.587 118.908 120.400 0.159 0.000 2.384 32 D HA -0.202 4.439 4.640 0.001 0.000 0.222 32 D C 1.902 178.320 176.300 0.196 0.000 0.976 32 D CA 0.344 54.429 54.000 0.140 0.000 0.915 32 D CB -1.420 39.443 40.800 0.106 0.000 0.896 32 D HN 0.425 nan 8.370 nan 0.000 0.523 33 W N 1.930 123.257 121.300 0.044 0.000 2.321 33 W HA -0.212 4.448 4.660 0.001 0.000 0.306 33 W C 0.737 177.272 176.519 0.027 0.000 1.217 33 W CA 0.992 58.361 57.345 0.040 0.000 1.257 33 W CB -0.109 29.388 29.460 0.061 0.000 1.145 33 W HN -0.073 nan 8.180 nan 0.000 0.509 34 N N 0.688 119.398 118.700 0.017 0.000 2.520 34 N HA -0.098 4.642 4.740 0.001 0.000 0.185 34 N C 1.050 176.481 175.510 -0.133 0.000 1.068 34 N CA 1.175 54.148 53.050 -0.130 0.000 0.911 34 N CB -0.318 38.164 38.487 -0.008 0.000 0.961 34 N HN 0.343 nan 8.380 nan 0.000 0.446 35 K N -0.036 120.317 120.400 -0.078 0.000 2.374 35 K HA 0.206 4.526 4.320 0.001 0.000 0.202 35 K C -0.209 176.345 176.600 -0.078 0.000 1.040 35 K CA -0.108 56.143 56.287 -0.060 0.000 1.085 35 K CB 1.232 33.726 32.500 -0.009 0.000 0.873 35 K HN -0.118 nan 8.250 nan 0.000 0.539 36 V N 4.231 124.064 119.914 -0.136 0.000 2.572 36 V HA 0.055 4.175 4.120 0.001 0.000 0.291 36 V C -2.140 173.836 176.094 -0.197 0.000 1.039 36 V CA -1.607 60.603 62.300 -0.151 0.000 1.055 36 V CB 0.530 32.248 31.823 -0.174 0.000 0.969 36 V HN 0.116 nan 8.190 nan 0.000 0.482 37 P HA -0.067 nan 4.420 nan 0.000 0.260 37 P C -0.171 177.034 177.300 -0.157 0.000 1.172 37 P CA 0.331 63.361 63.100 -0.117 0.000 0.760 37 P CB 0.287 31.941 31.700 -0.076 0.000 0.773 38 V N 3.387 123.209 119.914 -0.152 0.000 2.382 38 V HA 0.281 4.401 4.120 0.001 0.000 0.250 38 V C 0.901 176.934 176.094 -0.103 0.000 1.069 38 V CA 1.663 63.872 62.300 -0.151 0.000 1.130 38 V CB -1.166 30.579 31.823 -0.128 0.000 1.165 38 V HN 0.852 nan 8.190 nan 0.000 0.483 39 A N 4.255 127.015 122.820 -0.099 0.000 3.552 39 A HA -0.009 4.311 4.320 0.001 0.000 0.197 39 A C 1.539 179.089 177.584 -0.057 0.000 1.306 39 A CA 0.519 52.517 52.037 -0.064 0.000 1.195 39 A CB -0.758 18.209 19.000 -0.055 0.000 0.849 39 A HN 0.577 nan 8.150 nan 0.000 0.402 40 E N 0.257 120.415 120.200 -0.070 0.000 2.076 40 E HA -0.027 4.324 4.350 0.001 0.000 0.190 40 E C 2.114 178.687 176.600 -0.045 0.000 0.979 40 E CA 0.995 57.366 56.400 -0.047 0.000 0.807 40 E CB -0.004 29.667 29.700 -0.048 0.000 0.761 40 E HN 0.529 nan 8.360 nan 0.000 0.454 41 R N 0.316 120.733 120.500 -0.137 0.000 2.081 41 R HA -0.077 4.264 4.340 0.001 0.000 0.235 41 R C 2.191 178.467 176.300 -0.038 0.000 1.131 41 R CA 1.207 57.195 56.100 -0.186 0.000 0.960 41 R CB 0.095 30.101 30.300 -0.489 0.000 0.856 41 R HN -0.071 nan 8.270 nan 0.000 0.436 42 K N -0.576 119.790 120.400 -0.056 0.000 2.211 42 K HA -0.011 4.309 4.320 0.001 0.000 0.203 42 K C 1.897 178.498 176.600 0.001 0.000 1.050 42 K CA 1.235 57.508 56.287 -0.023 0.000 0.945 42 K CB -0.262 32.217 32.500 -0.036 0.000 0.732 42 K HN 0.319 nan 8.250 nan 0.000 0.451 43 G N 0.869 109.670 108.800 0.002 0.000 2.534 43 G HA2 -0.112 3.848 3.960 0.001 0.000 0.217 43 G HA3 -0.112 3.848 3.960 0.001 0.000 0.217 43 G C 1.594 176.513 174.900 0.031 0.000 1.128 43 G CA 0.737 45.844 45.100 0.011 0.000 0.784 43 G HN 0.318 nan 8.290 nan 0.000 0.542 44 A N 1.079 123.936 122.820 0.062 0.000 1.972 44 A HA 0.298 4.618 4.320 0.001 0.000 0.219 44 A C 2.735 180.352 177.584 0.055 0.000 1.169 44 A CA 1.993 54.083 52.037 0.089 0.000 0.635 44 A CB -0.520 18.611 19.000 0.218 0.000 0.810 44 A HN 0.600 nan 8.150 nan 0.000 0.446 45 A N -0.191 122.654 122.820 0.043 0.000 1.855 45 A HA -0.117 4.203 4.320 0.001 0.000 0.215 45 A C 1.972 179.570 177.584 0.023 0.000 1.191 45 A CA 1.976 54.024 52.037 0.019 0.000 0.613 45 A CB -0.527 18.475 19.000 0.002 0.000 0.829 45 A HN 0.498 nan 8.150 nan 0.000 0.442 46 E N 0.100 120.312 120.200 0.021 0.000 2.110 46 E HA -0.216 4.135 4.350 0.001 0.000 0.193 46 E C 1.917 178.536 176.600 0.032 0.000 0.988 46 E CA 1.637 58.050 56.400 0.022 0.000 0.804 46 E CB -0.243 29.466 29.700 0.014 0.000 0.745 46 E HN 0.710 nan 8.360 nan 0.000 0.458 47 E N -0.555 119.664 120.200 0.032 0.000 2.058 47 E HA -0.192 4.158 4.350 0.001 0.000 0.194 47 E C 1.977 178.612 176.600 0.058 0.000 0.997 47 E CA 1.701 58.121 56.400 0.032 0.000 0.801 47 E CB 0.020 29.728 29.700 0.014 0.000 0.746 47 E HN 0.206 nan 8.360 nan 0.000 0.450 48 V N 1.501 121.465 119.914 0.083 0.000 2.287 48 V HA -0.277 3.843 4.120 0.001 0.000 0.248 48 V C 2.543 178.726 176.094 0.149 0.000 1.053 48 V CA 2.153 64.547 62.300 0.158 0.000 1.027 48 V CB -0.617 31.327 31.823 0.201 0.000 0.646 48 V HN 0.291 nan 8.190 nan 0.000 0.447 49 K N -0.002 120.455 120.400 0.095 0.000 2.074 49 K HA -0.253 4.068 4.320 0.001 0.000 0.209 49 K C 2.302 178.954 176.600 0.088 0.000 1.048 49 K CA 1.741 58.074 56.287 0.076 0.000 0.926 49 K CB -0.129 32.396 32.500 0.041 0.000 0.713 49 K HN 0.379 nan 8.250 nan 0.000 0.444 50 K N 0.330 120.778 120.400 0.081 0.000 2.103 50 K HA -0.126 4.194 4.320 0.001 0.000 0.204 50 K C 2.126 178.796 176.600 0.117 0.000 1.052 50 K CA 0.737 57.070 56.287 0.077 0.000 0.945 50 K CB -0.121 32.409 32.500 0.051 0.000 0.722 50 K HN 0.095 nan 8.250 nan 0.000 0.443 51 L N 1.674 122.988 121.223 0.152 0.000 2.083 51 L HA -0.131 4.209 4.340 0.001 0.000 0.209 51 L C 1.931 179.049 176.870 0.413 0.000 1.083 51 L CA 1.397 56.380 54.840 0.238 0.000 0.752 51 L CB -0.217 41.935 42.059 0.155 0.000 0.899 51 L HN 0.108 nan 8.230 nan 0.000 0.433 52 I N -0.564 120.214 120.570 0.348 0.000 2.179 52 I HA -0.315 3.855 4.170 0.001 0.000 0.242 52 I C 2.392 178.618 176.117 0.183 0.000 1.088 52 I CA 1.576 63.043 61.300 0.279 0.000 1.357 52 I CB -0.335 37.760 38.000 0.159 0.000 1.051 52 I HN 0.339 nan 8.210 nan 0.000 0.409 53 E N 0.664 120.942 120.200 0.130 0.000 2.085 53 E HA -0.301 4.049 4.350 0.001 0.000 0.194 53 E C 2.170 178.814 176.600 0.074 0.000 0.994 53 E CA 1.279 57.727 56.400 0.079 0.000 0.801 53 E CB -0.149 29.584 29.700 0.055 0.000 0.743 53 E HN 0.340 nan 8.360 nan 0.000 0.453 54 K N 0.435 120.889 120.400 0.091 0.000 2.063 54 K HA -0.192 4.128 4.320 0.001 0.000 0.208 54 K C 1.156 177.724 176.600 -0.053 0.000 1.048 54 K CA 1.505 57.798 56.287 0.010 0.000 0.928 54 K CB -0.081 32.424 32.500 0.008 0.000 0.713 54 K HN 0.229 nan 8.250 nan 0.000 0.442 55 H N -0.004 119.129 119.070 0.105 0.000 2.538 55 H HA 0.156 4.712 4.556 0.001 0.000 0.286 55 H C 1.117 176.456 175.328 0.018 0.000 1.035 55 H CA -0.028 56.075 56.048 0.091 0.000 1.169 55 H CB 0.488 30.366 29.762 0.192 0.000 1.417 55 H HN 0.160 nan 8.280 nan 0.000 0.567 56 K N 0.382 120.834 120.400 0.086 0.000 2.090 56 K HA -0.236 4.084 4.320 0.001 0.000 0.218 56 K C 0.643 177.266 176.600 0.038 0.000 1.055 56 K CA 2.093 58.404 56.287 0.040 0.000 0.941 56 K CB 0.005 32.522 32.500 0.027 0.000 0.722 56 K HN 0.357 nan 8.250 nan 0.000 0.458 57 D N -0.798 119.630 120.400 0.047 0.000 2.339 57 D HA 0.021 4.662 4.640 0.001 0.000 0.217 57 D C 1.057 177.406 176.300 0.082 0.000 1.050 57 D CA 0.339 54.372 54.000 0.055 0.000 0.856 57 D CB 0.162 40.984 40.800 0.037 0.000 0.922 57 D HN 0.212 nan 8.370 nan 0.000 0.518 58 N N -0.227 118.532 118.700 0.099 0.000 2.571 58 N HA 0.032 4.772 4.740 0.001 0.000 0.195 58 N C 0.599 176.160 175.510 0.085 0.000 1.040 58 N CA 0.439 53.568 53.050 0.131 0.000 0.890 58 N CB 1.500 40.120 38.487 0.221 0.000 1.233 58 N HN 0.094 nan 8.380 nan 0.000 0.435 59 V N -0.757 119.160 119.914 0.006 0.000 2.971 59 V HA 0.569 4.690 4.120 0.001 0.000 0.309 59 V C -0.915 175.060 176.094 -0.197 0.000 1.130 59 V CA -1.230 60.993 62.300 -0.129 0.000 0.964 59 V CB 2.375 34.052 31.823 -0.244 0.000 1.029 59 V HN -0.046 nan 8.190 nan 0.000 0.427 60 L N 3.940 125.037 121.223 -0.211 0.000 2.350 60 L HA 0.791 5.131 4.340 0.001 0.000 0.275 60 L C -0.400 176.300 176.870 -0.284 0.000 1.099 60 L CA 0.180 54.898 54.840 -0.203 0.000 0.808 60 L CB 1.556 43.516 42.059 -0.163 0.000 1.149 60 L HN 0.709 nan 8.230 nan 0.000 0.442 61 V N 4.174 123.926 119.914 -0.271 0.000 2.487 61 V HA 0.516 4.637 4.120 0.001 0.000 0.298 61 V C -0.860 175.137 176.094 -0.163 0.000 1.028 61 V CA -0.763 61.370 62.300 -0.277 0.000 0.860 61 V CB 1.665 33.264 31.823 -0.374 0.000 0.991 61 V HN 0.712 nan 8.190 nan 0.000 0.427 62 D N 3.674 123.992 120.400 -0.136 0.000 2.498 62 D HA 0.621 5.261 4.640 0.001 0.000 0.247 62 D C -1.215 174.790 176.300 -0.493 0.000 1.070 62 D CA -0.372 53.445 54.000 -0.305 0.000 0.842 62 D CB 3.098 43.756 40.800 -0.237 0.000 1.361 62 D HN 0.307 nan 8.370 nan 0.000 0.484 63 L N 2.741 123.464 121.223 -0.834 0.000 2.410 63 L HA 0.457 4.798 4.340 0.001 0.000 0.270 63 L C -1.910 174.387 176.870 -0.954 0.000 0.983 63 L CA -0.572 53.715 54.840 -0.922 0.000 0.822 63 L CB 1.360 42.934 42.059 -0.809 0.000 1.285 63 L HN 0.286 nan 8.230 nan 0.000 0.409 64 Y N 4.270 124.240 120.300 -0.550 0.000 2.499 64 Y HA 0.636 5.187 4.550 0.001 0.000 0.347 64 Y C -0.755 175.014 175.900 -0.219 0.000 0.987 64 Y CA -0.981 56.866 58.100 -0.422 0.000 1.044 64 Y CB 2.016 40.037 38.460 -0.732 0.000 1.245 64 Y HN 0.506 nan 8.280 nan 0.000 0.461 65 L N 2.460 123.768 121.223 0.141 0.000 2.265 65 L HA 0.480 4.820 4.340 0.001 0.000 0.289 65 L C 0.616 177.613 176.870 0.212 0.000 1.033 65 L CA 0.216 55.156 54.840 0.167 0.000 0.814 65 L CB 0.968 43.115 42.059 0.146 0.000 1.203 65 L HN 0.886 nan 8.230 nan 0.000 0.423 66 T N 0.499 115.190 114.554 0.229 0.000 3.003 66 T HA 0.207 4.557 4.350 0.001 0.000 0.261 66 T C 0.903 175.688 174.700 0.142 0.000 1.003 66 T CA -0.336 61.888 62.100 0.206 0.000 0.917 66 T CB -0.181 68.831 68.868 0.240 0.000 1.084 66 T HN 0.491 nan 8.240 nan 0.000 0.522 67 R N 1.337 121.921 120.500 0.140 0.000 2.502 67 R HA 0.380 4.720 4.340 0.001 0.000 0.292 67 R C 1.485 177.837 176.300 0.086 0.000 0.998 67 R CA 1.584 57.747 56.100 0.106 0.000 1.056 67 R CB -0.505 29.866 30.300 0.119 0.000 0.939 67 R HN 0.485 nan 8.270 nan 0.000 0.411 68 G N 3.221 112.059 108.800 0.063 0.000 2.199 68 G HA2 -0.263 3.698 3.960 0.001 0.000 0.254 68 G HA3 -0.263 3.698 3.960 0.001 0.000 0.254 68 G C 0.395 175.325 174.900 0.050 0.000 0.982 68 G CA 0.294 45.426 45.100 0.053 0.000 0.632 68 G HN 0.575 nan 8.290 nan 0.000 0.529 69 L N -0.649 120.608 121.223 0.056 0.000 2.878 69 L HA 0.412 4.753 4.340 0.001 0.000 0.253 69 L C 0.139 177.024 176.870 0.025 0.000 1.135 69 L CA 0.176 55.044 54.840 0.047 0.000 0.943 69 L CB 0.451 42.555 42.059 0.074 0.000 1.307 69 L HN 0.057 nan 8.230 nan 0.000 0.545 70 E N -0.775 119.438 120.200 0.021 0.000 2.331 70 E HA 0.276 4.626 4.350 0.001 0.000 0.275 70 E C 0.091 176.670 176.600 -0.035 0.000 0.895 70 E CA -0.174 56.221 56.400 -0.008 0.000 0.753 70 E CB 2.134 31.831 29.700 -0.004 0.000 1.216 70 E HN -0.185 nan 8.360 nan 0.000 0.434 71 T N 0.813 115.332 114.554 -0.059 0.000 2.812 71 T HA -0.066 4.284 4.350 0.001 0.000 0.264 71 T C 0.881 175.470 174.700 -0.185 0.000 1.042 71 T CA 1.196 63.241 62.100 -0.092 0.000 1.140 71 T CB -0.030 68.795 68.868 -0.073 0.000 0.870 71 T HN 0.357 nan 8.240 nan 0.000 0.445 72 N N 1.235 119.816 118.700 -0.198 0.000 2.328 72 N HA 0.236 4.977 4.740 0.001 0.000 0.247 72 N C -0.793 174.543 175.510 -0.290 0.000 1.165 72 N CA -0.356 52.475 53.050 -0.366 0.000 0.873 72 N CB 0.596 38.955 38.487 -0.214 0.000 1.125 72 N HN 0.295 nan 8.380 nan 0.000 0.513 73 S N -1.911 113.686 115.700 -0.172 0.000 2.547 73 S HA 0.334 4.805 4.470 0.001 0.000 0.270 73 S C -0.637 173.951 174.600 -0.020 0.000 1.150 73 S CA -0.852 57.289 58.200 -0.098 0.000 0.850 73 S CB 2.096 65.290 63.200 -0.011 0.000 1.118 73 S HN -0.160 nan 8.310 nan 0.000 0.461 74 D N -0.018 120.386 120.400 0.006 0.000 2.422 74 D HA 0.337 4.978 4.640 0.001 0.000 0.218 74 D C 0.105 176.579 176.300 0.291 0.000 1.047 74 D CA 1.009 55.098 54.000 0.148 0.000 0.885 74 D CB 0.431 41.356 40.800 0.209 0.000 1.035 74 D HN 0.595 nan 8.370 nan 0.000 0.502 75 F N -0.080 119.959 119.950 0.148 0.000 2.713 75 F HA 0.592 5.119 4.527 0.001 0.000 0.311 75 F C -1.696 174.266 175.800 0.271 0.000 1.141 75 F CA -1.840 56.220 58.000 0.101 0.000 0.939 75 F CB 0.838 39.790 39.000 -0.080 0.000 1.325 75 F HN -0.207 nan 8.300 nan 0.000 0.453 76 F N -0.303 119.754 119.950 0.178 0.000 2.668 76 F HA 0.837 5.365 4.527 0.001 0.000 0.309 76 F C -2.313 173.615 175.800 0.213 0.000 1.117 76 F CA -1.809 56.310 58.000 0.199 0.000 0.951 76 F CB 1.391 40.504 39.000 0.188 0.000 1.323 76 F HN 0.487 nan 8.300 nan 0.000 0.451 77 F N 1.694 121.884 119.950 0.401 0.000 2.432 77 F HA 0.638 5.165 4.527 0.001 0.000 0.329 77 F C 0.152 176.085 175.800 0.221 0.000 1.076 77 F CA -0.679 57.424 58.000 0.172 0.000 1.018 77 F CB 1.854 40.894 39.000 0.067 0.000 1.201 77 F HN 0.609 nan 8.300 nan 0.000 0.489 78 R N 3.709 124.362 120.500 0.254 0.000 2.360 78 R HA 0.503 4.843 4.340 0.001 0.000 0.318 78 R C -1.697 174.472 176.300 -0.218 0.000 0.950 78 R CA -0.552 55.441 56.100 -0.178 0.000 0.837 78 R CB 0.521 30.703 30.300 -0.198 0.000 1.165 78 R HN 0.476 nan 8.270 nan 0.000 0.458 79 I N 3.701 124.089 120.570 -0.304 0.000 2.354 79 I HA 0.293 4.464 4.170 0.001 0.000 0.292 79 I C -0.393 175.562 176.117 -0.271 0.000 0.989 79 I CA -0.987 60.152 61.300 -0.268 0.000 1.188 79 I CB 1.404 39.278 38.000 -0.210 0.000 1.342 79 I HN 0.633 nan 8.210 nan 0.000 0.457 80 N N 4.107 122.670 118.700 -0.229 0.000 2.399 80 N HA 0.776 5.516 4.740 0.001 0.000 0.295 80 N C -0.716 174.693 175.510 -0.169 0.000 1.048 80 N CA -0.370 52.579 53.050 -0.169 0.000 0.886 80 N CB 2.264 40.657 38.487 -0.156 0.000 1.185 80 N HN 0.790 nan 8.380 nan 0.000 0.487 81 A N 1.057 123.816 122.820 -0.101 0.000 2.539 81 A HA 0.423 4.743 4.320 0.001 0.000 0.296 81 A C -1.049 176.526 177.584 -0.014 0.000 1.073 81 A CA -0.549 51.453 52.037 -0.058 0.000 0.700 81 A CB 0.538 19.571 19.000 0.056 0.000 1.296 81 A HN 0.750 nan 8.150 nan 0.000 0.405 82 Y N -0.005 120.395 120.300 0.167 0.000 2.517 82 Y HA 0.191 4.742 4.550 0.001 0.000 0.281 82 Y C 0.502 176.602 175.900 0.333 0.000 1.125 82 Y CA 1.016 59.230 58.100 0.189 0.000 1.283 82 Y CB 0.577 39.099 38.460 0.102 0.000 1.042 82 Y HN 0.680 nan 8.280 nan 0.000 0.547 83 D N -0.669 119.973 120.400 0.404 0.000 2.575 83 D HA 0.162 4.802 4.640 0.001 0.000 0.250 83 D C 0.524 176.837 176.300 0.022 0.000 1.279 83 D CA -0.303 53.834 54.000 0.229 0.000 0.925 83 D CB 1.137 42.031 40.800 0.156 0.000 1.261 83 D HN -0.028 nan 8.370 nan 0.000 0.567 84 L N 4.547 125.553 121.223 -0.361 0.000 2.043 84 L HA -0.053 4.287 4.340 0.001 0.000 0.212 84 L C 2.099 178.859 176.870 -0.183 0.000 1.075 84 L CA 2.555 57.123 54.840 -0.453 0.000 0.752 84 L CB -0.492 41.070 42.059 -0.828 0.000 0.891 84 L HN 0.585 nan 8.230 nan 0.000 0.432 85 A N -0.843 121.895 122.820 -0.137 0.000 1.997 85 A HA -0.299 4.022 4.320 0.001 0.000 0.221 85 A C 2.337 179.921 177.584 0.001 0.000 1.172 85 A CA 2.277 54.282 52.037 -0.054 0.000 0.645 85 A CB -0.583 18.398 19.000 -0.032 0.000 0.813 85 A HN 0.582 nan 8.150 nan 0.000 0.454 86 K N -0.828 119.588 120.400 0.026 0.000 2.167 86 K HA 0.116 4.437 4.320 0.001 0.000 0.203 86 K C 2.318 178.962 176.600 0.073 0.000 1.052 86 K CA 0.785 57.119 56.287 0.079 0.000 0.956 86 K CB -0.220 32.345 32.500 0.107 0.000 0.735 86 K HN 0.442 nan 8.250 nan 0.000 0.451 87 A N 1.602 124.439 122.820 0.030 0.000 1.898 87 A HA -0.252 4.068 4.320 0.001 0.000 0.216 87 A C 2.164 179.771 177.584 0.039 0.000 1.181 87 A CA 1.555 53.604 52.037 0.020 0.000 0.620 87 A CB -0.528 18.467 19.000 -0.009 0.000 0.819 87 A HN 0.371 nan 8.150 nan 0.000 0.442 88 Q N -0.650 119.156 119.800 0.010 0.000 2.061 88 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 88 Q C 2.004 178.015 176.000 0.018 0.000 0.984 88 Q CA 2.400 58.208 55.803 0.008 0.000 0.846 88 Q CB -0.479 28.250 28.738 -0.014 0.000 0.902 88 Q HN 0.533 nan 8.270 nan 0.000 0.421 89 T N 0.644 115.221 114.554 0.038 0.000 2.684 89 T HA -0.186 4.164 4.350 0.001 0.000 0.267 89 T C 1.268 175.960 174.700 -0.014 0.000 1.036 89 T CA 1.433 63.564 62.100 0.052 0.000 1.148 89 T CB -0.557 68.383 68.868 0.121 0.000 0.863 89 T HN 0.414 nan 8.240 nan 0.000 0.436 90 F N 1.540 121.363 119.950 -0.213 0.000 2.091 90 F HA -0.194 4.334 4.527 0.001 0.000 0.299 90 F C 2.144 177.781 175.800 -0.271 0.000 1.103 90 F CA 1.387 59.094 58.000 -0.489 0.000 1.228 90 F CB -0.289 38.374 39.000 -0.561 0.000 0.984 90 F HN 0.015 nan 8.300 nan 0.000 0.477 91 M N 0.011 119.531 119.600 -0.134 0.000 2.086 91 M HA -0.158 4.323 4.480 0.001 0.000 0.261 91 M C 2.344 178.603 176.300 -0.068 0.000 1.067 91 M CA 1.529 56.769 55.300 -0.101 0.000 1.116 91 M CB -1.419 31.221 32.600 0.067 0.000 1.348 91 M HN 0.123 nan 8.290 nan 0.000 0.407 92 R N 0.220 120.685 120.500 -0.058 0.000 2.083 92 R HA -0.154 4.186 4.340 0.001 0.000 0.237 92 R C 2.086 178.330 176.300 -0.092 0.000 1.137 92 R CA 1.620 57.698 56.100 -0.037 0.000 0.951 92 R CB -0.107 30.179 30.300 -0.023 0.000 0.851 92 R HN 0.487 nan 8.270 nan 0.000 0.434 93 E N -0.755 119.346 120.200 -0.165 0.000 2.153 93 E HA -0.217 4.133 4.350 0.001 0.000 0.194 93 E C 1.670 178.115 176.600 -0.259 0.000 0.988 93 E CA 0.984 57.275 56.400 -0.182 0.000 0.811 93 E CB -0.131 29.485 29.700 -0.140 0.000 0.746 93 E HN 0.322 nan 8.360 nan 0.000 0.466 94 F N 1.807 121.435 119.950 -0.538 0.000 2.234 94 F HA -0.062 4.466 4.527 0.001 0.000 0.299 94 F C 1.915 177.564 175.800 -0.251 0.000 1.087 94 F CA 1.099 58.798 58.000 -0.502 0.000 1.340 94 F CB 0.158 38.713 39.000 -0.741 0.000 1.031 94 F HN -0.236 nan 8.300 nan 0.000 0.500 95 R N -0.385 119.991 120.500 -0.208 0.000 2.323 95 R HA 0.041 4.381 4.340 0.001 0.000 0.198 95 R C 1.533 177.713 176.300 -0.201 0.000 0.988 95 R CA 0.819 56.811 56.100 -0.180 0.000 1.041 95 R CB -0.303 30.037 30.300 0.066 0.000 0.926 95 R HN 0.219 nan 8.270 nan 0.000 0.476 96 S N -0.488 115.082 115.700 -0.218 0.000 2.524 96 S HA 0.031 4.501 4.470 0.001 0.000 0.215 96 S C 0.785 175.269 174.600 -0.192 0.000 0.986 96 S CA -0.025 58.081 58.200 -0.155 0.000 0.911 96 S CB 0.655 63.794 63.200 -0.103 0.000 0.805 96 S HN 0.166 nan 8.310 nan 0.000 0.501 97 T N 2.342 116.701 114.554 -0.325 0.000 2.795 97 T HA 0.045 4.395 4.350 0.001 0.000 0.314 97 T C 1.541 176.091 174.700 -0.251 0.000 1.069 97 T CA 0.521 62.429 62.100 -0.319 0.000 1.071 97 T CB 0.675 69.232 68.868 -0.520 0.000 0.988 97 T HN 0.232 nan 8.240 nan 0.000 0.543 98 T N 2.050 116.522 114.554 -0.137 0.000 2.708 98 T HA -0.115 4.235 4.350 0.001 0.000 0.266 98 T C 2.188 176.868 174.700 -0.032 0.000 1.037 98 T CA 1.567 63.652 62.100 -0.024 0.000 1.146 98 T CB -0.344 68.564 68.868 0.067 0.000 0.865 98 T HN 0.539 nan 8.240 nan 0.000 0.435 99 V N 1.690 121.506 119.914 -0.163 0.000 2.343 99 V HA -0.072 4.049 4.120 0.001 0.000 0.247 99 V C 2.909 178.749 176.094 -0.424 0.000 1.051 99 V CA 1.838 63.882 62.300 -0.427 0.000 1.036 99 V CB -1.755 29.783 31.823 -0.474 0.000 0.654 99 V HN 0.551 nan 8.190 nan 0.000 0.451 100 G N -0.075 108.339 108.800 -0.643 0.000 2.450 100 G HA2 -0.238 3.722 3.960 0.001 0.000 0.220 100 G HA3 -0.238 3.722 3.960 0.001 0.000 0.220 100 G C 1.599 176.349 174.900 -0.249 0.000 1.130 100 G CA 0.769 45.441 45.100 -0.713 0.000 0.760 100 G HN 0.537 nan 8.290 nan 0.000 0.557 101 K N -0.118 120.176 120.400 -0.176 0.000 2.486 101 K HA 0.056 4.376 4.320 0.001 0.000 0.194 101 K C 0.813 177.423 176.600 0.017 0.000 1.033 101 K CA 0.426 56.683 56.287 -0.050 0.000 1.004 101 K CB 0.128 32.612 32.500 -0.027 0.000 0.798 101 K HN 0.246 nan 8.250 nan 0.000 0.495 102 N N -0.176 118.523 118.700 -0.001 0.000 2.200 102 N HA 0.123 4.863 4.740 0.001 0.000 0.224 102 N C -1.111 174.427 175.510 0.046 0.000 1.179 102 N CA -0.174 52.914 53.050 0.063 0.000 0.877 102 N CB 1.608 40.208 38.487 0.188 0.000 1.072 102 N HN 0.018 nan 8.380 nan 0.000 0.519 103 A N 0.104 122.986 122.820 0.103 0.000 2.371 103 A HA 0.538 4.858 4.320 0.001 0.000 0.311 103 A C -1.175 176.600 177.584 0.317 0.000 1.068 103 A CA -0.752 51.436 52.037 0.251 0.000 0.744 103 A CB 1.163 20.422 19.000 0.431 0.000 1.239 103 A HN -0.018 nan 8.150 nan 0.000 0.435 104 D N 1.050 121.620 120.400 0.283 0.000 2.264 104 D HA 0.387 5.027 4.640 0.001 0.000 0.249 104 D C -0.124 176.258 176.300 0.137 0.000 1.070 104 D CA -0.047 54.073 54.000 0.201 0.000 0.912 104 D CB 1.800 42.723 40.800 0.205 0.000 1.193 104 D HN 0.173 nan 8.370 nan 0.000 0.427 105 V N 2.416 122.245 119.914 -0.141 0.000 2.461 105 V HA 0.056 4.177 4.120 0.001 0.000 0.275 105 V C 0.537 176.474 176.094 -0.262 0.000 1.047 105 V CA 0.041 62.090 62.300 -0.418 0.000 0.955 105 V CB 0.688 32.231 31.823 -0.467 0.000 0.988 105 V HN 0.497 nan 8.190 nan 0.000 0.471 106 F N 1.512 121.303 119.950 -0.265 0.000 2.717 106 F HA 0.385 4.912 4.527 0.001 0.000 0.297 106 F C 1.119 176.838 175.800 -0.135 0.000 1.113 106 F CA 0.202 58.110 58.000 -0.155 0.000 1.319 106 F CB 0.770 39.704 39.000 -0.111 0.000 1.097 106 F HN 0.394 nan 8.300 nan 0.000 0.595 107 E N -0.489 119.692 120.200 -0.032 0.000 2.352 107 E HA 0.375 4.726 4.350 0.001 0.000 0.280 107 E C -1.214 175.347 176.600 -0.064 0.000 0.930 107 E CA -0.211 56.160 56.400 -0.047 0.000 0.765 107 E CB 2.478 32.157 29.700 -0.036 0.000 1.219 107 E HN -0.199 nan 8.360 nan 0.000 0.434 108 T N 2.146 116.675 114.554 -0.042 0.000 2.916 108 T HA 0.585 4.936 4.350 0.001 0.000 0.298 108 T C -0.429 174.289 174.700 0.029 0.000 1.031 108 T CA -0.555 61.545 62.100 0.000 0.000 0.993 108 T CB 0.919 69.775 68.868 -0.021 0.000 1.045 108 T HN 0.210 nan 8.240 nan 0.000 0.454 109 L N 2.887 124.168 121.223 0.096 0.000 2.415 109 L HA 0.563 4.903 4.340 0.001 0.000 0.268 109 L C -0.551 176.413 176.870 0.156 0.000 0.984 109 L CA -0.971 53.924 54.840 0.092 0.000 0.853 109 L CB 1.693 43.765 42.059 0.021 0.000 1.215 109 L HN 0.384 nan 8.230 nan 0.000 0.419 110 V N 2.076 122.051 119.914 0.102 0.000 2.567 110 V HA 0.885 5.005 4.120 0.001 0.000 0.289 110 V C 0.589 176.779 176.094 0.160 0.000 1.049 110 V CA -0.205 62.169 62.300 0.124 0.000 0.969 110 V CB 1.535 33.407 31.823 0.082 0.000 0.995 110 V HN 0.876 nan 8.190 nan 0.000 0.471 111 G N 2.028 110.968 108.800 0.233 0.000 2.601 111 G HA2 0.572 4.533 3.960 0.001 0.000 0.291 111 G HA3 0.572 4.533 3.960 0.001 0.000 0.291 111 G C -2.016 173.114 174.900 0.384 0.000 1.456 111 G CA -0.400 44.872 45.100 0.286 0.000 0.804 111 G HN 0.699 nan 8.290 nan 0.000 0.499 112 V N -0.446 119.676 119.914 0.348 0.000 2.962 112 V HA 0.807 4.927 4.120 0.001 0.000 0.313 112 V C 0.101 176.321 176.094 0.210 0.000 1.099 112 V CA -0.446 61.955 62.300 0.168 0.000 0.971 112 V CB 2.297 34.083 31.823 -0.062 0.000 1.028 112 V HN 0.922 nan 8.190 nan 0.000 0.430 113 T N 5.919 120.503 114.554 0.050 0.000 2.907 113 T HA 0.459 4.809 4.350 0.001 0.000 0.298 113 T C -0.431 174.263 174.700 -0.009 0.000 1.017 113 T CA -0.141 61.964 62.100 0.007 0.000 1.118 113 T CB 0.486 69.288 68.868 -0.110 0.000 0.948 113 T HN 0.705 nan 8.240 nan 0.000 0.531 114 K N 2.345 122.757 120.400 0.020 0.000 2.466 114 K HA 0.566 4.886 4.320 0.001 0.000 0.260 114 K C -2.508 174.057 176.600 -0.059 0.000 1.011 114 K CA -1.939 54.286 56.287 -0.103 0.000 0.871 114 K CB 1.213 33.500 32.500 -0.355 0.000 1.404 114 K HN 0.326 nan 8.250 nan 0.000 0.450 115 P HA 0.203 nan 4.420 nan 0.000 0.277 115 P C -0.501 176.780 177.300 -0.031 0.000 1.271 115 P CA -0.540 62.538 63.100 -0.037 0.000 0.795 115 P CB 0.398 32.075 31.700 -0.038 0.000 1.101 116 L N 1.627 122.849 121.223 -0.002 0.000 2.490 116 L HA 0.020 4.361 4.340 0.001 0.000 0.274 116 L C 1.573 178.416 176.870 -0.045 0.000 1.201 116 L CA 0.266 55.114 54.840 0.014 0.000 0.869 116 L CB -0.217 41.867 42.059 0.040 0.000 1.123 116 L HN 0.346 nan 8.230 nan 0.000 0.484 117 N N 0.814 119.454 118.700 -0.100 0.000 2.407 117 N HA 0.022 4.762 4.740 0.001 0.000 0.182 117 N C 0.649 175.908 175.510 -0.419 0.000 1.079 117 N CA 0.736 53.591 53.050 -0.324 0.000 0.882 117 N CB 0.493 38.678 38.487 -0.503 0.000 1.106 117 N HN 0.539 nan 8.380 nan 0.000 0.461 118 Y N -0.002 120.339 120.300 0.069 0.000 2.972 118 Y HA 0.371 4.921 4.550 0.001 0.000 0.229 118 Y C 0.716 176.647 175.900 0.052 0.000 0.980 118 Y CA -0.264 57.871 58.100 0.059 0.000 1.475 118 Y CB 0.337 38.836 38.460 0.065 0.000 1.459 118 Y HN -0.193 nan 8.280 nan 0.000 0.460 119 I N 2.659 123.367 120.570 0.230 0.000 2.293 119 I HA 0.145 4.316 4.170 0.001 0.000 0.280 119 I C 0.440 176.619 176.117 0.103 0.000 1.075 119 I CA -0.162 61.228 61.300 0.151 0.000 1.702 119 I CB -1.981 36.106 38.000 0.146 0.000 1.477 119 I HN 0.127 nan 8.210 nan 0.000 0.733 120 S N 1.637 117.388 115.700 0.085 0.000 2.713 120 S HA 0.396 4.867 4.470 0.001 0.000 0.283 120 S C 1.118 175.747 174.600 0.048 0.000 1.161 120 S CA -0.685 57.547 58.200 0.054 0.000 0.999 120 S CB 2.461 65.681 63.200 0.034 0.000 1.039 120 S HN 0.423 nan 8.310 nan 0.000 0.548 121 K N 0.298 120.720 120.400 0.037 0.000 2.026 121 K HA -0.145 4.175 4.320 0.001 0.000 0.208 121 K C 1.255 177.873 176.600 0.030 0.000 1.048 121 K CA 1.756 58.063 56.287 0.033 0.000 0.929 121 K CB -0.421 32.095 32.500 0.026 0.000 0.713 121 K HN 0.651 nan 8.250 nan 0.000 0.439 122 D N 0.642 121.057 120.400 0.025 0.000 2.103 122 D HA -0.173 4.467 4.640 0.001 0.000 0.190 122 D C 1.778 178.096 176.300 0.030 0.000 0.997 122 D CA 1.542 55.556 54.000 0.023 0.000 0.833 122 D CB 0.057 40.867 40.800 0.017 0.000 0.961 122 D HN 0.170 nan 8.370 nan 0.000 0.447 123 K N -0.818 119.606 120.400 0.039 0.000 2.186 123 K HA 0.074 4.395 4.320 0.001 0.000 0.202 123 K C 0.491 177.126 176.600 0.057 0.000 1.052 123 K CA 0.371 56.689 56.287 0.051 0.000 0.965 123 K CB 0.423 32.963 32.500 0.068 0.000 0.746 123 K HN -0.135 nan 8.250 nan 0.000 0.457 124 S N 0.234 115.969 115.700 0.059 0.000 2.605 124 S HA 0.219 4.690 4.470 0.001 0.000 0.142 124 S C -2.381 172.250 174.600 0.051 0.000 1.452 124 S CA -1.244 56.991 58.200 0.059 0.000 1.240 124 S CB 0.565 63.812 63.200 0.078 0.000 1.538 124 S HN -0.061 nan 8.310 nan 0.000 0.394 125 P HA -0.036 nan 4.420 nan 0.000 0.216 125 P C 1.641 178.962 177.300 0.036 0.000 1.150 125 P CA 1.452 64.574 63.100 0.036 0.000 0.837 125 P CB -0.190 31.527 31.700 0.028 0.000 0.786 126 G N 0.491 109.312 108.800 0.035 0.000 2.434 126 G HA2 -0.192 3.768 3.960 0.001 0.000 0.214 126 G HA3 -0.192 3.768 3.960 0.001 0.000 0.214 126 G C 1.719 176.642 174.900 0.039 0.000 1.202 126 G CA 0.543 45.662 45.100 0.033 0.000 0.788 126 G HN 0.211 nan 8.290 nan 0.000 0.539 127 L N 0.749 122.000 121.223 0.046 0.000 2.083 127 L HA -0.118 4.222 4.340 0.001 0.000 0.209 127 L C 2.714 179.621 176.870 0.061 0.000 1.083 127 L CA 1.151 56.024 54.840 0.055 0.000 0.752 127 L CB -0.388 41.710 42.059 0.065 0.000 0.899 127 L HN 0.309 nan 8.230 nan 0.000 0.433 128 N N 0.371 119.106 118.700 0.059 0.000 2.166 128 N HA -0.200 4.540 4.740 0.001 0.000 0.186 128 N C 1.795 177.336 175.510 0.052 0.000 1.019 128 N CA 1.422 54.508 53.050 0.059 0.000 0.856 128 N CB 0.170 38.690 38.487 0.055 0.000 0.993 128 N HN 0.350 nan 8.380 nan 0.000 0.426 129 A N 0.367 123.214 122.820 0.044 0.000 1.929 129 A HA 0.071 4.391 4.320 0.001 0.000 0.216 129 A C 2.304 179.913 177.584 0.041 0.000 1.176 129 A CA 1.536 53.596 52.037 0.038 0.000 0.628 129 A CB -1.075 17.944 19.000 0.032 0.000 0.816 129 A HN 0.447 nan 8.150 nan 0.000 0.444 130 G N -0.293 108.533 108.800 0.043 0.000 2.443 130 G HA2 -0.074 3.886 3.960 0.001 0.000 0.219 130 G HA3 -0.074 3.886 3.960 0.001 0.000 0.219 130 G C 1.448 176.381 174.900 0.055 0.000 1.131 130 G CA 1.153 46.280 45.100 0.044 0.000 0.775 130 G HN 0.467 nan 8.290 nan 0.000 0.547 131 L N 1.772 123.033 121.223 0.063 0.000 2.023 131 L HA 0.018 4.358 4.340 0.001 0.000 0.205 131 L C 2.912 179.824 176.870 0.072 0.000 1.073 131 L CA 2.714 57.600 54.840 0.076 0.000 0.745 131 L CB -0.574 41.535 42.059 0.083 0.000 0.900 131 L HN 0.252 nan 8.230 nan 0.000 0.435 132 S N -1.822 113.914 115.700 0.060 0.000 2.496 132 S HA -0.019 4.451 4.470 0.001 0.000 0.224 132 S C 1.605 176.235 174.600 0.050 0.000 0.996 132 S CA 0.459 58.692 58.200 0.055 0.000 0.927 132 S CB -0.775 62.453 63.200 0.046 0.000 0.774 132 S HN 0.587 nan 8.310 nan 0.000 0.524 133 S N 1.014 116.743 115.700 0.048 0.000 2.679 133 S HA 0.659 5.129 4.470 0.001 0.000 0.233 133 S C 0.324 174.951 174.600 0.046 0.000 0.951 133 S CA -0.299 57.926 58.200 0.042 0.000 0.973 133 S CB -0.266 62.955 63.200 0.034 0.000 0.778 133 S HN 0.647 nan 8.310 nan 0.000 0.477 134 A N 0.677 123.532 122.820 0.059 0.000 2.340 134 A HA 0.798 5.118 4.320 0.001 0.000 0.331 134 A C -0.222 177.412 177.584 0.083 0.000 1.140 134 A CA -0.645 51.431 52.037 0.066 0.000 0.801 134 A CB 1.795 20.842 19.000 0.077 0.000 1.234 134 A HN 0.286 nan 8.150 nan 0.000 0.469 135 T N 0.859 115.465 114.554 0.086 0.000 3.237 135 T HA 0.403 4.754 4.350 0.001 0.000 0.319 135 T C -1.467 173.311 174.700 0.130 0.000 1.037 135 T CA -0.242 61.923 62.100 0.107 0.000 1.048 135 T CB 0.260 69.173 68.868 0.075 0.000 1.081 135 T HN 0.599 nan 8.240 nan 0.000 0.455 136 Y N 4.114 124.446 120.300 0.054 0.000 2.632 136 Y HA 0.432 4.982 4.550 0.001 0.000 0.329 136 Y C 0.153 176.079 175.900 0.043 0.000 1.174 136 Y CA 0.653 58.788 58.100 0.058 0.000 1.469 136 Y CB 0.423 38.925 38.460 0.070 0.000 1.242 136 Y HN 0.548 nan 8.280 nan 0.000 0.540 137 S N 4.363 119.794 115.700 -0.448 0.000 2.532 137 S HA 0.793 5.263 4.470 0.001 0.000 0.301 137 S C 0.162 174.489 174.600 -0.454 0.000 1.083 137 S CA -0.260 57.758 58.200 -0.303 0.000 1.025 137 S CB 1.387 64.481 63.200 -0.175 0.000 1.056 137 S HN 1.382 nan 8.310 nan 0.000 0.494 138 G N 2.892 111.580 108.800 -0.187 0.000 2.527 138 G HA2 -0.124 3.837 3.960 0.001 0.000 0.227 138 G HA3 -0.124 3.837 3.960 0.001 0.000 0.227 138 G C -3.204 171.708 174.900 0.019 0.000 1.291 138 G CA -0.959 44.074 45.100 -0.111 0.000 0.904 138 G HN 0.647 nan 8.290 nan 0.000 0.577 139 P HA 0.547 nan 4.420 nan 0.000 0.275 139 P C 0.232 177.655 177.300 0.205 0.000 1.227 139 P CA 0.505 63.670 63.100 0.108 0.000 0.781 139 P CB 0.852 32.593 31.700 0.067 0.000 0.906 140 A N 5.464 128.364 122.820 0.134 0.000 2.583 140 A HA 0.157 4.477 4.320 0.001 0.000 0.249 140 A C -1.731 175.888 177.584 0.059 0.000 1.035 140 A CA -0.537 51.553 52.037 0.088 0.000 0.777 140 A CB -1.372 17.641 19.000 0.022 0.000 0.942 140 A HN 0.434 nan 8.150 nan 0.000 0.516 141 P HA 0.194 nan 4.420 nan 0.000 0.276 141 P C 0.190 177.440 177.300 -0.084 0.000 1.235 141 P CA -0.150 62.975 63.100 0.042 0.000 0.772 141 P CB 0.883 32.587 31.700 0.007 0.000 0.871 142 R N 1.781 122.165 120.500 -0.192 0.000 2.200 142 R HA 0.058 4.399 4.340 0.001 0.000 0.208 142 R C 0.145 176.120 176.300 -0.542 0.000 1.033 142 R CA 0.924 56.733 56.100 -0.484 0.000 1.000 142 R CB -0.076 29.749 30.300 -0.791 0.000 0.906 142 R HN 0.525 nan 8.270 nan 0.000 0.462 143 Y N -1.041 119.220 120.300 -0.065 0.000 2.429 143 Y HA 0.416 4.966 4.550 0.001 0.000 0.342 143 Y C -0.220 175.597 175.900 -0.138 0.000 1.004 143 Y CA -1.147 56.899 58.100 -0.090 0.000 1.075 143 Y CB 1.782 40.175 38.460 -0.111 0.000 1.214 143 Y HN -0.353 nan 8.280 nan 0.000 0.455 144 V N 5.313 125.236 119.914 0.015 0.000 2.513 144 V HA 0.625 4.746 4.120 0.001 0.000 0.299 144 V C -1.075 174.903 176.094 -0.192 0.000 1.035 144 V CA -0.741 61.451 62.300 -0.180 0.000 0.889 144 V CB 1.099 32.735 31.823 -0.312 0.000 0.988 144 V HN 0.598 nan 8.190 nan 0.000 0.440 145 I N 6.811 127.193 120.570 -0.313 0.000 2.465 145 I HA 0.542 4.713 4.170 0.001 0.000 0.291 145 I C -0.537 175.487 176.117 -0.155 0.000 1.014 145 I CA -0.760 60.401 61.300 -0.232 0.000 1.093 145 I CB 1.593 39.378 38.000 -0.359 0.000 1.267 145 I HN 0.246 nan 8.210 nan 0.000 0.431 146 V N 6.945 126.754 119.914 -0.174 0.000 2.487 146 V HA 0.530 4.651 4.120 0.001 0.000 0.298 146 V C -0.143 175.838 176.094 -0.187 0.000 1.028 146 V CA -0.420 61.754 62.300 -0.210 0.000 0.860 146 V CB 2.508 34.105 31.823 -0.377 0.000 0.991 146 V HN 0.521 nan 8.190 nan 0.000 0.427 147 I N 7.188 127.688 120.570 -0.117 0.000 2.476 147 I HA 0.383 4.553 4.170 0.001 0.000 0.281 147 I C -2.553 173.496 176.117 -0.114 0.000 1.040 147 I CA -1.864 59.361 61.300 -0.124 0.000 1.094 147 I CB 2.737 40.662 38.000 -0.125 0.000 1.219 147 I HN 0.433 nan 8.210 nan 0.000 0.450 148 P HA 0.216 nan 4.420 nan 0.000 0.275 148 P C -0.778 176.531 177.300 0.016 0.000 1.227 148 P CA -0.202 62.866 63.100 -0.055 0.000 0.781 148 P CB 1.355 33.016 31.700 -0.064 0.000 0.906 149 V N 3.583 123.566 119.914 0.116 0.000 2.588 149 V HA 0.482 4.603 4.120 0.001 0.000 0.304 149 V C 0.066 176.304 176.094 0.241 0.000 1.042 149 V CA -0.532 61.882 62.300 0.190 0.000 0.877 149 V CB 1.967 33.938 31.823 0.247 0.000 0.996 149 V HN 0.493 nan 8.190 nan 0.000 0.425 150 K N 3.721 124.247 120.400 0.209 0.000 2.378 150 K HA 0.656 4.976 4.320 0.001 0.000 0.252 150 K C -1.016 175.748 176.600 0.273 0.000 0.931 150 K CA -0.764 55.653 56.287 0.217 0.000 0.794 150 K CB 2.021 34.608 32.500 0.146 0.000 1.181 150 K HN 0.654 nan 8.250 nan 0.000 0.425 151 K N 1.762 122.340 120.400 0.298 0.000 2.221 151 K HA 0.262 4.583 4.320 0.001 0.000 0.243 151 K C -0.288 176.482 176.600 0.284 0.000 0.968 151 K CA -1.107 55.270 56.287 0.151 0.000 0.846 151 K CB 1.052 33.331 32.500 -0.369 0.000 1.141 151 K HN 0.718 nan 8.250 nan 0.000 0.434 152 N N 0.020 118.882 118.700 0.270 0.000 2.379 152 N HA 0.132 4.873 4.740 0.001 0.000 0.260 152 N C 0.596 176.352 175.510 0.410 0.000 1.254 152 N CA -0.214 53.026 53.050 0.316 0.000 0.958 152 N CB 0.263 38.908 38.487 0.264 0.000 1.208 152 N HN 0.538 nan 8.380 nan 0.000 0.532 153 A N -0.493 122.533 122.820 0.345 0.000 1.972 153 A HA -0.169 4.152 4.320 0.001 0.000 0.219 153 A C 1.832 179.575 177.584 0.264 0.000 1.169 153 A CA 1.135 53.373 52.037 0.335 0.000 0.635 153 A CB -0.733 18.394 19.000 0.212 0.000 0.810 153 A HN 0.744 nan 8.150 nan 0.000 0.446 154 E N -0.851 119.491 120.200 0.236 0.000 2.118 154 E HA -0.200 4.150 4.350 0.001 0.000 0.195 154 E C 1.781 178.371 176.600 -0.017 0.000 0.992 154 E CA 1.007 57.511 56.400 0.175 0.000 0.804 154 E CB -0.338 29.542 29.700 0.299 0.000 0.741 154 E HN 0.927 nan 8.360 nan 0.000 0.458 155 W N 0.415 121.537 121.300 -0.295 0.000 2.353 155 W HA -0.220 4.440 4.660 0.001 0.000 0.319 155 W C 1.479 177.737 176.519 -0.436 0.000 1.207 155 W CA 1.076 57.957 57.345 -0.773 0.000 1.291 155 W CB -0.976 27.981 29.460 -0.838 0.000 1.159 155 W HN 0.084 nan 8.180 nan 0.000 0.478 156 W N 0.961 122.268 121.300 0.012 0.000 2.421 156 W HA -0.165 4.495 4.660 0.001 0.000 0.270 156 W C 1.786 178.216 176.519 -0.147 0.000 1.233 156 W CA 1.076 58.393 57.345 -0.047 0.000 1.226 156 W CB -0.786 28.759 29.460 0.141 0.000 1.121 156 W HN -0.030 nan 8.180 nan 0.000 0.579 157 N N -0.481 118.247 118.700 0.046 0.000 2.398 157 N HA 0.085 4.826 4.740 0.001 0.000 0.188 157 N C 0.379 175.823 175.510 -0.111 0.000 1.122 157 N CA 0.236 53.285 53.050 -0.002 0.000 0.866 157 N CB -0.041 38.466 38.487 0.033 0.000 0.970 157 N HN -0.040 nan 8.380 nan 0.000 0.462 158 M N 0.354 119.788 119.600 -0.277 0.000 2.241 158 M HA 0.123 4.603 4.480 0.001 0.000 0.335 158 M C 0.724 176.870 176.300 -0.258 0.000 1.122 158 M CA -0.383 54.725 55.300 -0.321 0.000 1.164 158 M CB 0.942 33.208 32.600 -0.558 0.000 1.459 158 M HN 0.081 nan 8.290 nan 0.000 0.461 159 S N 1.851 117.443 115.700 -0.180 0.000 2.584 159 S HA 0.184 4.654 4.470 0.001 0.000 0.270 159 S C -2.096 172.430 174.600 -0.124 0.000 1.346 159 S CA -1.095 57.037 58.200 -0.115 0.000 1.018 159 S CB 0.365 63.519 63.200 -0.076 0.000 0.899 159 S HN 0.451 nan 8.310 nan 0.000 0.542 160 P HA -0.106 nan 4.420 nan 0.000 0.216 160 P C 1.010 178.315 177.300 0.008 0.000 1.150 160 P CA 1.415 64.524 63.100 0.015 0.000 0.843 160 P CB -0.038 31.683 31.700 0.034 0.000 0.787 161 E N -0.260 119.926 120.200 -0.023 0.000 2.110 161 E HA -0.176 4.174 4.350 0.001 0.000 0.193 161 E C 1.913 178.470 176.600 -0.072 0.000 0.988 161 E CA 1.121 57.506 56.400 -0.026 0.000 0.804 161 E CB -0.681 29.006 29.700 -0.023 0.000 0.745 161 E HN 0.447 nan 8.360 nan 0.000 0.458 162 E N 0.436 120.560 120.200 -0.128 0.000 2.106 162 E HA -0.102 4.249 4.350 0.001 0.000 0.192 162 E C 2.106 178.536 176.600 -0.282 0.000 0.984 162 E CA 0.726 57.018 56.400 -0.181 0.000 0.806 162 E CB -0.079 29.495 29.700 -0.210 0.000 0.750 162 E HN 0.169 nan 8.360 nan 0.000 0.458 163 R N 0.350 120.614 120.500 -0.393 0.000 2.119 163 R HA -0.051 4.290 4.340 0.001 0.000 0.222 163 R C 2.424 178.447 176.300 -0.462 0.000 1.088 163 R CA 0.487 56.211 56.100 -0.628 0.000 0.984 163 R CB -0.208 29.612 30.300 -0.800 0.000 0.884 163 R HN 0.101 nan 8.270 nan 0.000 0.447 164 L N 1.714 122.801 121.223 -0.226 0.000 2.027 164 L HA -0.122 4.218 4.340 0.001 0.000 0.206 164 L C 2.238 179.052 176.870 -0.093 0.000 1.074 164 L CA 1.837 56.609 54.840 -0.114 0.000 0.745 164 L CB -0.422 41.700 42.059 0.105 0.000 0.898 164 L HN -0.039 nan 8.230 nan 0.000 0.433 165 K N -0.738 119.620 120.400 -0.071 0.000 2.089 165 K HA -0.236 4.084 4.320 0.001 0.000 0.210 165 K C 1.842 178.421 176.600 -0.035 0.000 1.048 165 K CA 1.926 58.189 56.287 -0.040 0.000 0.926 165 K CB -0.094 32.383 32.500 -0.038 0.000 0.714 165 K HN 0.387 nan 8.250 nan 0.000 0.448 166 E N -0.060 120.105 120.200 -0.059 0.000 2.158 166 E HA -0.086 4.265 4.350 0.001 0.000 0.191 166 E C 1.997 178.608 176.600 0.019 0.000 0.982 166 E CA 0.758 57.173 56.400 0.025 0.000 0.823 166 E CB -0.054 29.735 29.700 0.149 0.000 0.766 166 E HN 0.379 nan 8.360 nan 0.000 0.468 167 M N 0.659 120.200 119.600 -0.099 0.000 2.200 167 M HA -0.054 4.426 4.480 0.001 0.000 0.265 167 M C 1.826 178.149 176.300 0.038 0.000 1.066 167 M CA 1.119 56.354 55.300 -0.109 0.000 1.127 167 M CB -0.835 31.527 32.600 -0.397 0.000 1.379 167 M HN 0.101 nan 8.290 nan 0.000 0.420 168 E N -0.355 119.859 120.200 0.022 0.000 2.118 168 E HA -0.158 4.192 4.350 0.001 0.000 0.195 168 E C 2.082 178.720 176.600 0.062 0.000 0.992 168 E CA 1.217 57.650 56.400 0.055 0.000 0.804 168 E CB -0.116 29.608 29.700 0.039 0.000 0.741 168 E HN 0.257 nan 8.360 nan 0.000 0.458 169 V N 0.470 120.417 119.914 0.056 0.000 2.591 169 V HA -0.211 3.910 4.120 0.001 0.000 0.249 169 V C 2.150 178.282 176.094 0.063 0.000 1.053 169 V CA 1.906 64.235 62.300 0.048 0.000 1.068 169 V CB -0.465 31.379 31.823 0.034 0.000 0.689 169 V HN 0.328 nan 8.190 nan 0.000 0.462 170 H N 0.481 119.547 119.070 -0.008 0.000 2.387 170 H HA -0.167 4.389 4.556 0.001 0.000 0.299 170 H C 2.243 177.582 175.328 0.017 0.000 1.099 170 H CA 2.359 58.404 56.048 -0.004 0.000 1.315 170 H CB 0.034 29.785 29.762 -0.019 0.000 1.380 170 H HN 0.372 nan 8.280 nan 0.000 0.513 171 T N -1.103 113.531 114.554 0.133 0.000 2.937 171 T HA -0.064 4.287 4.350 0.001 0.000 0.260 171 T C 1.887 176.616 174.700 0.048 0.000 1.051 171 T CA 1.290 63.455 62.100 0.108 0.000 1.141 171 T CB -0.196 68.761 68.868 0.147 0.000 0.879 171 T HN 0.432 nan 8.240 nan 0.000 0.459 172 T N 2.644 117.221 114.554 0.038 0.000 2.708 172 T HA -0.049 4.302 4.350 0.001 0.000 0.266 172 T C -0.529 174.186 174.700 0.026 0.000 1.037 172 T CA 1.024 63.142 62.100 0.031 0.000 1.146 172 T CB -1.041 67.842 68.868 0.026 0.000 0.865 172 T HN 0.403 nan 8.240 nan 0.000 0.435 173 P HA 0.157 nan 4.420 nan 0.000 0.255 173 P C 0.898 178.244 177.300 0.076 0.000 1.248 173 P CA 0.720 63.837 63.100 0.030 0.000 0.807 173 P CB -0.174 31.526 31.700 0.000 0.000 1.150 174 T N -4.204 110.374 114.554 0.039 0.000 2.990 174 T HA 0.172 4.523 4.350 0.001 0.000 0.249 174 T C 1.832 176.623 174.700 0.151 0.000 1.039 174 T CA -0.085 62.061 62.100 0.077 0.000 1.036 174 T CB -0.834 67.973 68.868 -0.102 0.000 0.994 174 T HN -0.067 nan 8.240 nan 0.000 0.489 175 L N 1.295 122.578 121.223 0.101 0.000 2.081 175 L HA -0.062 4.279 4.340 0.001 0.000 0.212 175 L C 3.178 180.097 176.870 0.082 0.000 1.080 175 L CA 1.580 56.476 54.840 0.094 0.000 0.754 175 L CB -0.664 41.436 42.059 0.067 0.000 0.893 175 L HN 0.431 nan 8.230 nan 0.000 0.433 176 A N -1.252 121.598 122.820 0.050 0.000 2.121 176 A HA -0.185 4.136 4.320 0.001 0.000 0.218 176 A C 1.775 179.290 177.584 -0.115 0.000 1.154 176 A CA 0.968 52.975 52.037 -0.050 0.000 0.679 176 A CB -0.649 18.276 19.000 -0.124 0.000 0.795 176 A HN 0.444 nan 8.150 nan 0.000 0.458 177 Y N -0.339 119.969 120.300 0.012 0.000 2.578 177 Y HA 0.126 4.676 4.550 0.001 0.000 0.297 177 Y C 1.759 177.710 175.900 0.085 0.000 1.176 177 Y CA 0.249 58.367 58.100 0.030 0.000 1.315 177 Y CB -0.206 38.256 38.460 0.004 0.000 1.031 177 Y HN 0.203 nan 8.280 nan 0.000 0.524 178 L N -0.357 120.980 121.223 0.191 0.000 2.362 178 L HA -0.154 4.186 4.340 0.001 0.000 0.219 178 L C 2.220 179.191 176.870 0.169 0.000 1.134 178 L CA 0.844 55.804 54.840 0.199 0.000 0.807 178 L CB -0.458 41.696 42.059 0.158 0.000 0.927 178 L HN 0.281 nan 8.230 nan 0.000 0.447 179 V N -3.762 116.185 119.914 0.055 0.000 3.041 179 V HA -0.018 4.103 4.120 0.001 0.000 0.260 179 V C 1.483 177.454 176.094 -0.205 0.000 1.105 179 V CA 1.409 63.669 62.300 -0.067 0.000 1.125 179 V CB -0.381 31.382 31.823 -0.099 0.000 0.730 179 V HN 0.440 nan 8.190 nan 0.000 0.479 180 N N -0.330 118.368 118.700 -0.004 0.000 2.297 180 N HA 0.285 5.026 4.740 0.001 0.000 0.208 180 N C -0.086 175.655 175.510 0.385 0.000 1.176 180 N CA 0.484 53.561 53.050 0.045 0.000 0.882 180 N CB 1.970 40.529 38.487 0.121 0.000 1.134 180 N HN 0.447 nan 8.380 nan 0.000 0.489 181 V N 1.381 121.570 119.914 0.457 0.000 2.760 181 V HA 0.364 4.484 4.120 0.001 0.000 0.309 181 V C -0.507 175.849 176.094 0.436 0.000 1.077 181 V CA -0.921 61.655 62.300 0.460 0.000 0.910 181 V CB 2.788 34.869 31.823 0.430 0.000 1.008 181 V HN -0.121 nan 8.190 nan 0.000 0.424 182 K N 4.111 124.690 120.400 0.299 0.000 2.159 182 K HA 0.719 5.040 4.320 0.001 0.000 0.266 182 K C -0.355 176.404 176.600 0.266 0.000 0.975 182 K CA -0.759 55.653 56.287 0.210 0.000 0.865 182 K CB 1.944 34.454 32.500 0.017 0.000 1.087 182 K HN 0.797 nan 8.250 nan 0.000 0.446 183 R N 1.156 121.799 120.500 0.238 0.000 2.832 183 R HA 0.574 4.914 4.340 0.001 0.000 0.271 183 R C -1.079 175.231 176.300 0.017 0.000 0.996 183 R CA -1.159 55.002 56.100 0.102 0.000 0.977 183 R CB 1.704 32.174 30.300 0.282 0.000 1.168 183 R HN 0.394 nan 8.270 nan 0.000 0.482 184 K N 1.692 122.028 120.400 -0.108 0.000 2.550 184 K HA 0.326 4.647 4.320 0.001 0.000 0.252 184 K C -1.991 174.527 176.600 -0.137 0.000 0.943 184 K CA -0.882 55.359 56.287 -0.077 0.000 0.806 184 K CB 1.995 34.480 32.500 -0.025 0.000 1.289 184 K HN 0.520 nan 8.250 nan 0.000 0.435 185 L N 4.783 125.889 121.223 -0.194 0.000 2.305 185 L HA 0.509 4.849 4.340 0.001 0.000 0.284 185 L C -1.824 174.894 176.870 -0.253 0.000 1.013 185 L CA -0.090 54.657 54.840 -0.155 0.000 0.819 185 L CB 0.644 42.626 42.059 -0.128 0.000 1.227 185 L HN 0.580 nan 8.230 nan 0.000 0.417 186 Y N 2.911 123.207 120.300 -0.007 0.000 2.487 186 Y HA 0.545 5.095 4.550 0.001 0.000 0.337 186 Y C -0.369 175.539 175.900 0.013 0.000 1.076 186 Y CA -0.523 57.622 58.100 0.076 0.000 1.115 186 Y CB 1.530 40.084 38.460 0.157 0.000 1.235 186 Y HN 0.568 nan 8.280 nan 0.000 0.468 187 H N -0.500 118.767 119.070 0.328 0.000 2.457 187 H HA 0.426 4.983 4.556 0.001 0.000 0.335 187 H C -0.129 175.290 175.328 0.152 0.000 1.115 187 H CA -0.279 55.929 56.048 0.267 0.000 1.219 187 H CB 1.812 31.707 29.762 0.223 0.000 1.471 187 H HN 0.649 nan 8.280 nan 0.000 0.491 188 S N 0.414 116.182 115.700 0.112 0.000 2.631 188 S HA 0.026 4.496 4.470 0.001 0.000 0.246 188 S C 0.097 174.686 174.600 -0.018 0.000 1.068 188 S CA -0.246 57.987 58.200 0.054 0.000 0.995 188 S CB 0.546 63.760 63.200 0.023 0.000 0.944 188 S HN 0.666 nan 8.310 nan 0.000 0.529 189 T N 2.622 117.113 114.554 -0.104 0.000 2.765 189 T HA 0.313 4.664 4.350 0.001 0.000 0.275 189 T C 1.425 176.071 174.700 -0.089 0.000 1.007 189 T CA 1.232 63.244 62.100 -0.147 0.000 1.175 189 T CB -0.054 68.647 68.868 -0.279 0.000 0.993 189 T HN 0.634 nan 8.240 nan 0.000 0.510 190 G N 2.499 111.255 108.800 -0.073 0.000 2.284 190 G HA2 -0.286 3.674 3.960 0.001 0.000 0.247 190 G HA3 -0.286 3.674 3.960 0.001 0.000 0.247 190 G C 0.811 175.704 174.900 -0.013 0.000 1.012 190 G CA 0.358 45.430 45.100 -0.047 0.000 0.618 190 G HN 0.653 nan 8.290 nan 0.000 0.521 191 L N -0.560 120.668 121.223 0.009 0.000 2.354 191 L HA 0.447 4.787 4.340 0.001 0.000 0.212 191 L C 1.018 177.901 176.870 0.022 0.000 1.091 191 L CA 0.866 55.727 54.840 0.034 0.000 0.828 191 L CB 0.099 42.212 42.059 0.090 0.000 0.973 191 L HN 0.245 nan 8.230 nan 0.000 0.461 192 D N -2.230 118.176 120.400 0.011 0.000 2.768 192 D HA 0.144 4.785 4.640 0.001 0.000 0.327 192 D C -1.022 175.272 176.300 -0.009 0.000 1.302 192 D CA -0.569 53.433 54.000 0.003 0.000 0.897 192 D CB 1.212 42.021 40.800 0.015 0.000 1.420 192 D HN -0.197 nan 8.370 nan 0.000 0.494 193 D N 0.587 120.982 120.400 -0.009 0.000 3.032 193 D HA 0.180 4.821 4.640 0.001 0.000 0.241 193 D C -0.383 175.914 176.300 -0.005 0.000 1.196 193 D CA 0.639 54.635 54.000 -0.007 0.000 0.927 193 D CB 0.092 40.889 40.800 -0.006 0.000 1.129 193 D HN 0.073 nan 8.370 nan 0.000 0.458 194 T N -1.096 113.449 114.554 -0.016 0.000 2.802 194 T HA 0.080 4.430 4.350 0.001 0.000 0.311 194 T C 0.004 174.652 174.700 -0.086 0.000 1.405 194 T CA -0.598 61.490 62.100 -0.020 0.000 1.016 194 T CB 1.928 70.790 68.868 -0.010 0.000 1.352 194 T HN -0.246 nan 8.240 nan 0.000 0.498 195 D N 0.414 120.721 120.400 -0.156 0.000 2.183 195 D HA 0.250 4.891 4.640 0.001 0.000 0.205 195 D C -0.012 175.733 176.300 -0.925 0.000 0.962 195 D CA 1.254 54.937 54.000 -0.528 0.000 0.849 195 D CB 0.241 40.722 40.800 -0.533 0.000 0.978 195 D HN 0.403 nan 8.370 nan 0.000 0.488 196 F N -0.576 119.433 119.950 0.099 0.000 2.626 196 F HA 0.470 4.997 4.527 0.001 0.000 0.311 196 F C -0.418 175.378 175.800 -0.007 0.000 1.088 196 F CA -1.052 56.963 58.000 0.025 0.000 0.949 196 F CB 1.569 40.557 39.000 -0.021 0.000 1.322 196 F HN -0.400 nan 8.300 nan 0.000 0.461 197 I N 1.459 122.132 120.570 0.172 0.000 2.389 197 I HA 0.473 4.643 4.170 0.001 0.000 0.288 197 I C -0.328 175.816 176.117 0.044 0.000 0.999 197 I CA -0.569 60.731 61.300 0.000 0.000 1.129 197 I CB 2.045 39.931 38.000 -0.190 0.000 1.288 197 I HN 0.686 nan 8.210 nan 0.000 0.444 198 T N 2.474 117.004 114.554 -0.039 0.000 2.895 198 T HA 0.589 4.939 4.350 0.001 0.000 0.283 198 T C -0.995 173.566 174.700 -0.233 0.000 1.014 198 T CA -0.724 61.318 62.100 -0.097 0.000 1.037 198 T CB 1.802 70.708 68.868 0.063 0.000 1.006 198 T HN 0.476 nan 8.240 nan 0.000 0.468 199 Y N 1.871 121.768 120.300 -0.671 0.000 2.421 199 Y HA 0.644 5.194 4.550 0.001 0.000 0.339 199 Y C -2.277 173.143 175.900 -0.800 0.000 0.996 199 Y CA -1.699 56.118 58.100 -0.471 0.000 1.046 199 Y CB 1.458 39.926 38.460 0.013 0.000 1.226 199 Y HN 0.745 nan 8.280 nan 0.000 0.445 200 F N 3.180 122.812 119.950 -0.530 0.000 2.588 200 F HA 0.552 5.079 4.527 0.001 0.000 0.310 200 F C -0.822 174.655 175.800 -0.538 0.000 1.082 200 F CA -0.932 56.859 58.000 -0.347 0.000 0.929 200 F CB 2.388 41.300 39.000 -0.146 0.000 1.254 200 F HN 0.386 nan 8.300 nan 0.000 0.455 201 E N 0.907 121.045 120.200 -0.104 0.000 2.246 201 E HA 0.568 4.918 4.350 0.001 0.000 0.266 201 E C -0.997 175.608 176.600 0.009 0.000 0.880 201 E CA -0.761 55.570 56.400 -0.115 0.000 0.762 201 E CB 2.731 32.379 29.700 -0.087 0.000 1.180 201 E HN 0.564 nan 8.360 nan 0.000 0.416 202 T N 0.559 115.129 114.554 0.027 0.000 2.841 202 T HA 0.200 4.551 4.350 0.001 0.000 0.296 202 T C -0.662 174.167 174.700 0.215 0.000 1.166 202 T CA -0.411 61.790 62.100 0.169 0.000 1.007 202 T CB 1.780 70.716 68.868 0.114 0.000 1.253 202 T HN 0.408 nan 8.240 nan 0.000 0.511 203 D N 0.163 120.722 120.400 0.266 0.000 2.423 203 D HA 0.191 4.831 4.640 0.001 0.000 0.208 203 D C -0.163 176.312 176.300 0.292 0.000 1.068 203 D CA 0.069 54.237 54.000 0.280 0.000 0.860 203 D CB 0.431 41.343 40.800 0.187 0.000 0.992 203 D HN 0.419 nan 8.370 nan 0.000 0.504 204 D N 0.615 121.133 120.400 0.196 0.000 2.485 204 D HA 0.107 4.747 4.640 0.001 0.000 0.256 204 D C 1.418 177.773 176.300 0.093 0.000 1.141 204 D CA -0.233 53.846 54.000 0.131 0.000 0.942 204 D CB 0.235 41.104 40.800 0.115 0.000 1.003 204 D HN 0.122 nan 8.370 nan 0.000 0.507 205 L N 1.229 122.444 121.223 -0.014 0.000 2.081 205 L HA -0.196 4.144 4.340 0.001 0.000 0.212 205 L C 2.096 178.978 176.870 0.020 0.000 1.080 205 L CA 1.189 55.987 54.840 -0.070 0.000 0.754 205 L CB -0.504 41.385 42.059 -0.285 0.000 0.893 205 L HN 0.322 nan 8.230 nan 0.000 0.433 206 T N -0.046 114.519 114.554 0.018 0.000 2.684 206 T HA -0.206 4.144 4.350 0.001 0.000 0.267 206 T C 2.070 176.808 174.700 0.064 0.000 1.036 206 T CA 1.372 63.489 62.100 0.028 0.000 1.148 206 T CB -0.308 68.574 68.868 0.022 0.000 0.863 206 T HN 0.478 nan 8.240 nan 0.000 0.436 207 A N 1.196 124.088 122.820 0.121 0.000 1.892 207 A HA -0.113 4.207 4.320 0.001 0.000 0.218 207 A C 2.030 179.693 177.584 0.131 0.000 1.188 207 A CA 1.631 53.805 52.037 0.228 0.000 0.631 207 A CB -1.148 18.022 19.000 0.283 0.000 0.822 207 A HN 0.450 nan 8.150 nan 0.000 0.447 208 F N 1.370 121.287 119.950 -0.054 0.000 2.161 208 F HA -0.204 4.323 4.527 0.001 0.000 0.300 208 F C 2.213 177.867 175.800 -0.243 0.000 1.089 208 F CA 1.816 59.703 58.000 -0.188 0.000 1.282 208 F CB -0.296 38.594 39.000 -0.182 0.000 1.010 208 F HN 0.447 nan 8.300 nan 0.000 0.485 209 N N 0.036 118.689 118.700 -0.077 0.000 2.106 209 N HA -0.220 4.520 4.740 0.001 0.000 0.188 209 N C 1.598 176.981 175.510 -0.212 0.000 1.029 209 N CA 1.391 54.352 53.050 -0.149 0.000 0.848 209 N CB -0.309 38.143 38.487 -0.059 0.000 1.007 209 N HN 0.278 nan 8.380 nan 0.000 0.423 210 N N 1.310 119.921 118.700 -0.149 0.000 2.166 210 N HA -0.138 4.602 4.740 0.001 0.000 0.186 210 N C 1.842 177.151 175.510 -0.335 0.000 1.019 210 N CA 0.463 53.439 53.050 -0.124 0.000 0.856 210 N CB -0.409 38.113 38.487 0.058 0.000 0.993 210 N HN 0.302 nan 8.380 nan 0.000 0.426 211 L N 0.982 121.778 121.223 -0.713 0.000 1.976 211 L HA -0.063 4.278 4.340 0.001 0.000 0.209 211 L C 2.101 178.561 176.870 -0.684 0.000 1.071 211 L CA 1.629 55.813 54.840 -1.094 0.000 0.746 211 L CB -0.696 40.569 42.059 -1.322 0.000 0.890 211 L HN 0.032 nan 8.230 nan 0.000 0.432 212 M N -0.874 118.315 119.600 -0.686 0.000 2.149 212 M HA -0.186 4.294 4.480 0.001 0.000 0.261 212 M C 2.361 178.577 176.300 -0.141 0.000 1.064 212 M CA 1.640 56.662 55.300 -0.463 0.000 1.102 212 M CB -1.043 31.223 32.600 -0.557 0.000 1.369 212 M HN 0.358 nan 8.290 nan 0.000 0.408 213 L N -1.181 119.944 121.223 -0.163 0.000 2.083 213 L HA -0.207 4.133 4.340 0.001 0.000 0.209 213 L C 2.531 179.358 176.870 -0.071 0.000 1.083 213 L CA 0.919 55.718 54.840 -0.068 0.000 0.752 213 L CB -0.670 41.345 42.059 -0.072 0.000 0.899 213 L HN 0.235 nan 8.230 nan 0.000 0.433 214 S N -0.242 115.378 115.700 -0.133 0.000 2.383 214 S HA -0.142 4.328 4.470 0.001 0.000 0.229 214 S C 1.784 176.326 174.600 -0.098 0.000 1.030 214 S CA 1.133 59.265 58.200 -0.112 0.000 1.002 214 S CB -0.127 62.982 63.200 -0.152 0.000 0.829 214 S HN 0.169 nan 8.310 nan 0.000 0.467 215 L N 0.887 122.051 121.223 -0.098 0.000 2.270 215 L HA 0.275 4.615 4.340 0.001 0.000 0.210 215 L C 2.259 179.130 176.870 0.002 0.000 1.104 215 L CA 0.910 55.732 54.840 -0.030 0.000 0.804 215 L CB -1.147 40.929 42.059 0.027 0.000 0.937 215 L HN 0.269 nan 8.230 nan 0.000 0.450 216 A N -1.705 121.121 122.820 0.011 0.000 2.167 216 A HA -0.115 4.205 4.320 0.001 0.000 0.214 216 A C 2.041 179.539 177.584 -0.143 0.000 1.151 216 A CA 0.704 52.658 52.037 -0.138 0.000 0.735 216 A CB -0.266 18.720 19.000 -0.023 0.000 0.802 216 A HN 0.505 nan 8.150 nan 0.000 0.467 217 Q N -0.423 119.322 119.800 -0.091 0.000 2.392 217 Q HA 0.136 4.477 4.340 0.001 0.000 0.203 217 Q C 0.411 176.360 176.000 -0.084 0.000 0.917 217 Q CA 0.360 56.113 55.803 -0.082 0.000 0.939 217 Q CB 0.404 29.107 28.738 -0.058 0.000 1.063 217 Q HN 0.647 nan 8.270 nan 0.000 0.516 218 V N -2.444 117.417 119.914 -0.089 0.000 2.966 218 V HA 0.285 4.405 4.120 0.001 0.000 0.317 218 V C 0.926 176.963 176.094 -0.096 0.000 1.070 218 V CA -0.854 61.404 62.300 -0.069 0.000 1.008 218 V CB 1.748 33.548 31.823 -0.037 0.000 1.070 218 V HN -0.059 nan 8.190 nan 0.000 0.457 219 K N 0.329 120.695 120.400 -0.057 0.000 2.103 219 K HA -0.202 4.119 4.320 0.001 0.000 0.207 219 K C 1.965 178.535 176.600 -0.051 0.000 1.048 219 K CA 2.089 58.340 56.287 -0.060 0.000 0.930 219 K CB -0.179 32.335 32.500 0.023 0.000 0.716 219 K HN 0.953 nan 8.250 nan 0.000 0.444 220 E N 0.800 121.005 120.200 0.008 0.000 2.086 220 E HA -0.324 4.026 4.350 0.001 0.000 0.200 220 E C 1.775 178.144 176.600 -0.386 0.000 1.012 220 E CA 1.700 58.075 56.400 -0.040 0.000 0.812 220 E CB -0.286 29.349 29.700 -0.108 0.000 0.743 220 E HN 0.463 nan 8.360 nan 0.000 0.453 221 N N 0.085 118.502 118.700 -0.472 0.000 2.334 221 N HA -0.193 4.547 4.740 0.001 0.000 0.187 221 N C 1.548 176.696 175.510 -0.605 0.000 1.016 221 N CA 0.847 53.486 53.050 -0.686 0.000 0.879 221 N CB 0.026 38.206 38.487 -0.511 0.000 0.965 221 N HN 0.150 nan 8.380 nan 0.000 0.438 222 K N -0.568 119.508 120.400 -0.541 0.000 2.280 222 K HA -0.109 4.212 4.320 0.001 0.000 0.202 222 K C 0.823 177.023 176.600 -0.666 0.000 1.047 222 K CA 0.887 56.810 56.287 -0.606 0.000 0.942 222 K CB 0.005 32.054 32.500 -0.751 0.000 0.739 222 K HN 0.280 nan 8.250 nan 0.000 0.457 223 F N -0.359 119.395 119.950 -0.328 0.000 2.749 223 F HA 0.069 4.597 4.527 0.001 0.000 0.300 223 F C 0.652 176.318 175.800 -0.223 0.000 1.103 223 F CA -0.397 57.467 58.000 -0.227 0.000 1.342 223 F CB 0.174 39.072 39.000 -0.172 0.000 1.098 223 F HN -0.058 nan 8.300 nan 0.000 0.586 224 H N 0.969 119.978 119.070 -0.102 0.000 2.848 224 H HA 0.123 4.679 4.556 0.001 0.000 0.317 224 H C 1.256 176.566 175.328 -0.030 0.000 1.046 224 H CA 0.124 56.112 56.048 -0.100 0.000 1.470 224 H CB 1.545 31.149 29.762 -0.264 0.000 1.483 224 H HN 0.093 nan 8.280 nan 0.000 0.548 225 V N 1.256 121.277 119.914 0.178 0.000 3.621 225 V HA 0.303 4.424 4.120 0.001 0.000 0.263 225 V C 0.860 177.029 176.094 0.126 0.000 1.272 225 V CA 0.278 62.654 62.300 0.127 0.000 1.080 225 V CB 0.277 32.174 31.823 0.123 0.000 0.816 225 V HN 0.494 nan 8.190 nan 0.000 0.451 226 R N -0.798 119.794 120.500 0.153 0.000 2.604 226 R HA 0.440 4.780 4.340 0.001 0.000 0.281 226 R C -2.463 173.949 176.300 0.188 0.000 1.020 226 R CA -0.545 55.639 56.100 0.140 0.000 0.899 226 R CB 2.199 32.558 30.300 0.098 0.000 1.205 226 R HN 0.311 nan 8.270 nan 0.000 0.450 227 W N 5.037 126.280 121.300 -0.096 0.000 1.328 227 W HA 0.381 5.041 4.660 0.001 0.000 0.320 227 W C -0.376 176.079 176.519 -0.107 0.000 0.959 227 W CA 0.759 57.992 57.345 -0.186 0.000 1.207 227 W CB 0.537 29.850 29.460 -0.244 0.000 1.304 227 W HN 1.043 nan 8.180 nan 0.000 0.408 228 G N 0.802 109.566 108.800 -0.060 0.000 2.460 228 G HA2 0.119 4.080 3.960 0.001 0.000 0.207 228 G HA3 0.119 4.080 3.960 0.001 0.000 0.207 228 G C 0.229 175.105 174.900 -0.039 0.000 1.170 228 G CA 0.061 45.103 45.100 -0.096 0.000 1.151 228 G HN 1.039 nan 8.290 nan 0.000 0.575 229 S N 0.612 116.294 115.700 -0.030 0.000 3.356 229 S HA -0.069 4.401 4.470 0.001 0.000 0.376 229 S C -1.915 172.666 174.600 -0.032 0.000 0.924 229 S CA 1.373 59.563 58.200 -0.017 0.000 1.316 229 S CB -1.455 61.752 63.200 0.011 0.000 0.922 229 S HN 1.101 nan 8.310 nan 0.000 0.553 230 P HA 0.473 nan 4.420 nan 0.000 0.293 230 P C -0.511 176.721 177.300 -0.113 0.000 1.291 230 P CA -0.544 62.511 63.100 -0.074 0.000 0.867 230 P CB 1.055 32.709 31.700 -0.077 0.000 1.074 231 T N 1.979 116.467 114.554 -0.110 0.000 2.737 231 T HA 0.294 4.644 4.350 0.001 0.000 0.296 231 T C 0.104 174.723 174.700 -0.135 0.000 0.922 231 T CA 0.313 62.331 62.100 -0.136 0.000 1.079 231 T CB -0.462 68.325 68.868 -0.134 0.000 0.892 231 T HN 0.283 nan 8.240 nan 0.000 0.514 232 T N 4.977 119.424 114.554 -0.179 0.000 2.772 232 T HA 0.511 4.862 4.350 0.001 0.000 0.288 232 T C -0.627 173.990 174.700 -0.140 0.000 0.994 232 T CA -0.672 61.313 62.100 -0.192 0.000 0.951 232 T CB 0.668 69.309 68.868 -0.379 0.000 0.933 232 T HN 0.373 nan 8.240 nan 0.000 0.447 233 L N 3.374 124.560 121.223 -0.061 0.000 2.376 233 L HA 0.902 5.243 4.340 0.001 0.000 0.275 233 L C -0.151 176.764 176.870 0.075 0.000 0.987 233 L CA 0.014 54.835 54.840 -0.031 0.000 0.828 233 L CB 1.095 43.101 42.059 -0.087 0.000 1.249 233 L HN 0.712 nan 8.230 nan 0.000 0.409 234 G N 1.819 110.713 108.800 0.157 0.000 3.021 234 G HA2 0.598 4.558 3.960 0.001 0.000 0.290 234 G HA3 0.598 4.558 3.960 0.001 0.000 0.290 234 G C -1.349 173.685 174.900 0.222 0.000 1.291 234 G CA -0.457 44.776 45.100 0.223 0.000 0.834 234 G HN 0.566 nan 8.290 nan 0.000 0.564 235 T N -0.002 114.674 114.554 0.203 0.000 2.863 235 T HA 0.592 4.942 4.350 0.001 0.000 0.285 235 T C -0.552 174.175 174.700 0.046 0.000 1.009 235 T CA -0.314 61.842 62.100 0.093 0.000 0.989 235 T CB 0.927 69.870 68.868 0.125 0.000 1.004 235 T HN 0.326 nan 8.240 nan 0.000 0.455 236 I N 5.316 125.790 120.570 -0.160 0.000 2.342 236 I HA 0.445 4.616 4.170 0.001 0.000 0.291 236 I C 0.333 176.157 176.117 -0.489 0.000 1.010 236 I CA -0.499 60.716 61.300 -0.142 0.000 1.308 236 I CB 0.555 38.521 38.000 -0.057 0.000 1.400 236 I HN 0.545 nan 8.210 nan 0.000 0.488 237 H N 2.642 121.640 119.070 -0.119 0.000 2.966 237 H HA 0.295 4.851 4.556 0.001 0.000 0.330 237 H C -0.581 174.642 175.328 -0.176 0.000 1.292 237 H CA -0.833 55.138 56.048 -0.127 0.000 1.127 237 H CB 1.988 31.683 29.762 -0.113 0.000 1.863 237 H HN 0.554 nan 8.280 nan 0.000 0.543 238 S N 0.879 116.584 115.700 0.009 0.000 2.572 238 S HA 0.069 4.539 4.470 0.001 0.000 0.279 238 S C -1.920 172.622 174.600 -0.097 0.000 1.341 238 S CA -0.808 57.355 58.200 -0.062 0.000 1.043 238 S CB 1.487 64.666 63.200 -0.036 0.000 0.887 238 S HN 0.326 nan 8.310 nan 0.000 0.516 239 P HA -0.148 nan 4.420 nan 0.000 0.216 239 P C 1.352 178.585 177.300 -0.112 0.000 1.150 239 P CA 1.646 64.653 63.100 -0.154 0.000 0.837 239 P CB -0.090 31.556 31.700 -0.090 0.000 0.786 240 E N -0.430 119.732 120.200 -0.064 0.000 2.077 240 E HA -0.214 4.136 4.350 0.001 0.000 0.193 240 E C 1.427 177.983 176.600 -0.074 0.000 0.989 240 E CA 1.270 57.639 56.400 -0.050 0.000 0.800 240 E CB -1.108 28.577 29.700 -0.025 0.000 0.746 240 E HN 0.191 nan 8.360 nan 0.000 0.452 241 D N 1.010 121.361 120.400 -0.080 0.000 2.117 241 D HA -0.118 4.522 4.640 0.001 0.000 0.197 241 D C 2.231 178.413 176.300 -0.197 0.000 0.987 241 D CA 1.191 55.121 54.000 -0.116 0.000 0.829 241 D CB -0.189 40.560 40.800 -0.084 0.000 0.961 241 D HN 0.116 nan 8.370 nan 0.000 0.460 242 V N 1.961 121.758 119.914 -0.196 0.000 2.255 242 V HA -0.246 3.874 4.120 0.001 0.000 0.247 242 V C 2.544 178.513 176.094 -0.208 0.000 1.051 242 V CA 1.153 63.320 62.300 -0.221 0.000 1.018 242 V CB -0.385 31.296 31.823 -0.238 0.000 0.641 242 V HN 0.173 nan 8.190 nan 0.000 0.445 243 I N -0.095 120.351 120.570 -0.205 0.000 2.208 243 I HA -0.247 3.923 4.170 0.001 0.000 0.245 243 I C 2.456 178.537 176.117 -0.060 0.000 1.097 243 I CA 1.736 62.940 61.300 -0.161 0.000 1.363 243 I CB -1.357 36.577 38.000 -0.110 0.000 1.051 243 I HN 0.387 nan 8.210 nan 0.000 0.413 244 K N 0.906 121.268 120.400 -0.063 0.000 2.113 244 K HA -0.151 4.169 4.320 0.001 0.000 0.208 244 K C 2.096 178.676 176.600 -0.034 0.000 1.047 244 K CA 1.652 57.916 56.287 -0.038 0.000 0.928 244 K CB -0.179 32.288 32.500 -0.054 0.000 0.716 244 K HN 0.343 nan 8.250 nan 0.000 0.446 245 A N 0.723 123.497 122.820 -0.077 0.000 2.119 245 A HA -0.030 4.291 4.320 0.001 0.000 0.217 245 A C 1.822 179.414 177.584 0.013 0.000 1.153 245 A CA 0.890 52.887 52.037 -0.066 0.000 0.692 245 A CB -0.237 18.675 19.000 -0.147 0.000 0.799 245 A HN 0.166 nan 8.150 nan 0.000 0.458 246 L N -1.512 119.741 121.223 0.050 0.000 2.567 246 L HA 0.131 4.471 4.340 0.001 0.000 0.225 246 L C 2.687 179.767 176.870 0.349 0.000 1.119 246 L CA 0.431 55.379 54.840 0.179 0.000 0.871 246 L CB -0.301 41.812 42.059 0.089 0.000 1.036 246 L HN 0.361 nan 8.230 nan 0.000 0.459 247 A N 0.948 123.888 122.820 0.201 0.000 1.835 247 A HA -0.142 4.179 4.320 0.001 0.000 0.215 247 A C 0.886 178.471 177.584 0.002 0.000 1.199 247 A CA 1.514 53.620 52.037 0.115 0.000 0.615 247 A CB -0.595 18.427 19.000 0.038 0.000 0.838 247 A HN 0.461 nan 8.150 nan 0.000 0.444 248 D N 0.000 120.404 120.400 0.007 0.000 6.856 248 D HA 0.000 4.640 4.640 0.001 0.000 0.175 248 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 248 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683