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_O 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 0.000 176.673 176.600 0.122 0.000 0.988 8 K CA 0.000 56.329 56.287 0.070 0.000 0.838 8 K CB 0.000 32.528 32.500 0.046 0.000 1.064 9 I N 3.210 123.837 120.570 0.096 0.000 2.497 9 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 9 I C -0.823 175.321 176.117 0.045 0.000 1.060 9 I CA -0.435 60.923 61.300 0.097 0.000 1.071 9 I CB 1.926 39.950 38.000 0.040 0.000 1.216 9 I HN 0.447 nan 8.210 nan 0.000 0.442 10 E N 5.575 125.806 120.200 0.051 0.000 2.158 10 E HA 0.301 4.651 4.350 -0.000 0.000 0.271 10 E C 0.665 177.270 176.600 0.008 0.000 0.911 10 E CA -0.565 55.850 56.400 0.024 0.000 0.767 10 E CB 2.414 32.131 29.700 0.029 0.000 1.120 10 E HN 0.496 nan 8.360 nan 0.000 0.405 11 R N 2.802 123.295 120.500 -0.012 0.000 2.159 11 R HA -0.224 4.116 4.340 -0.000 0.000 0.249 11 R C 1.678 177.968 176.300 -0.016 0.000 1.136 11 R CA 2.364 58.448 56.100 -0.027 0.000 0.951 11 R CB -0.434 29.848 30.300 -0.030 0.000 0.876 11 R HN 0.656 nan 8.270 nan 0.000 0.440 12 G N -1.843 106.955 108.800 -0.002 0.000 2.650 12 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.214 12 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.214 12 G C 1.037 175.946 174.900 0.016 0.000 1.136 12 G CA 0.921 46.024 45.100 0.004 0.000 0.789 12 G HN 0.390 nan 8.290 nan 0.000 0.536 13 T N 0.340 114.910 114.554 0.028 0.000 2.983 13 T HA 0.118 4.468 4.350 -0.000 0.000 0.250 13 T C 2.168 176.909 174.700 0.068 0.000 1.037 13 T CA 0.135 62.267 62.100 0.053 0.000 1.142 13 T CB 0.046 68.959 68.868 0.075 0.000 0.876 13 T HN 0.192 nan 8.240 nan 0.000 0.455 14 I N 0.924 121.520 120.570 0.043 0.000 2.676 14 I HA 0.073 4.242 4.170 -0.000 0.000 0.259 14 I C 1.465 177.555 176.117 -0.044 0.000 1.194 14 I CA 0.839 62.126 61.300 -0.022 0.000 1.473 14 I CB 0.071 37.957 38.000 -0.191 0.000 1.096 14 I HN 0.199 nan 8.210 nan 0.000 0.443 15 L N -0.353 120.851 121.223 -0.031 0.000 2.492 15 L HA -0.053 4.286 4.340 -0.000 0.000 0.223 15 L C 1.975 178.827 176.870 -0.030 0.000 1.132 15 L CA 0.667 55.485 54.840 -0.036 0.000 0.850 15 L CB -0.364 41.673 42.059 -0.037 0.000 0.966 15 L HN 0.157 nan 8.230 nan 0.000 0.454 16 T N -1.507 113.045 114.554 -0.005 0.000 3.037 16 T HA 0.078 4.428 4.350 -0.000 0.000 0.252 16 T C 0.826 175.532 174.700 0.009 0.000 1.073 16 T CA 0.310 62.413 62.100 0.005 0.000 1.091 16 T CB 0.322 69.201 68.868 0.020 0.000 0.935 16 T HN 0.244 nan 8.240 nan 0.000 0.488 17 Q N 1.470 121.286 119.800 0.027 0.000 2.215 17 Q HA 0.368 4.708 4.340 -0.000 0.000 0.256 17 Q C -2.534 173.483 176.000 0.028 0.000 0.972 17 Q CA -2.408 53.422 55.803 0.045 0.000 0.889 17 Q CB 1.447 30.251 28.738 0.110 0.000 1.281 17 Q HN 0.159 nan 8.270 nan 0.000 0.456 18 P HA 0.054 nan 4.420 nan 0.000 0.274 18 P C 0.098 177.393 177.300 -0.008 0.000 1.237 18 P CA 0.302 63.395 63.100 -0.011 0.000 0.793 18 P CB 0.647 32.333 31.700 -0.023 0.000 0.977 19 G N -0.080 108.676 108.800 -0.074 0.000 2.143 19 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.248 19 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.248 19 G C -0.109 174.670 174.900 -0.202 0.000 0.991 19 G CA -0.083 44.927 45.100 -0.151 0.000 0.689 19 G HN 0.519 nan 8.290 nan 0.000 0.522 20 V N 0.712 120.554 119.914 -0.120 0.000 2.509 20 V HA 0.654 4.773 4.120 -0.000 0.000 0.284 20 V C 0.433 176.450 176.094 -0.129 0.000 1.047 20 V CA -0.613 61.643 62.300 -0.073 0.000 0.952 20 V CB 1.110 32.930 31.823 -0.005 0.000 0.988 20 V HN 0.197 nan 8.190 nan 0.000 0.469 21 F N 2.387 122.390 119.950 0.089 0.000 2.404 21 F HA 0.647 5.173 4.527 -0.000 0.000 0.345 21 F C 0.928 176.717 175.800 -0.018 0.000 1.110 21 F CA -0.208 57.835 58.000 0.071 0.000 1.130 21 F CB 1.358 40.382 39.000 0.039 0.000 1.129 21 F HN 0.544 nan 8.300 nan 0.000 0.500 22 G N 1.802 110.643 108.800 0.069 0.000 2.415 22 G HA2 0.583 4.543 3.960 -0.000 0.000 0.327 22 G HA3 0.583 4.543 3.960 -0.000 0.000 0.327 22 G C -1.751 173.083 174.900 -0.109 0.000 1.182 22 G CA -0.649 44.271 45.100 -0.301 0.000 0.924 22 G HN 0.476 nan 8.290 nan 0.000 0.470 23 V N 2.882 122.689 119.914 -0.179 0.000 2.398 23 V HA 0.333 4.452 4.120 -0.000 0.000 0.282 23 V C -0.870 175.199 176.094 -0.042 0.000 1.014 23 V CA -0.673 61.618 62.300 -0.015 0.000 0.838 23 V CB 0.407 32.234 31.823 0.007 0.000 1.018 23 V HN 0.624 nan 8.190 nan 0.000 0.432 24 F N 2.289 122.247 119.950 0.013 0.000 2.404 24 F HA 0.612 5.138 4.527 -0.000 0.000 0.345 24 F C 0.810 176.677 175.800 0.112 0.000 1.110 24 F CA -0.287 57.781 58.000 0.112 0.000 1.130 24 F CB 1.650 40.667 39.000 0.028 0.000 1.129 24 F HN 0.318 nan 8.300 nan 0.000 0.500 25 T N 3.969 118.752 114.554 0.381 0.000 2.965 25 T HA 0.374 4.724 4.350 -0.000 0.000 0.306 25 T C -0.456 174.399 174.700 0.258 0.000 0.991 25 T CA -0.696 61.537 62.100 0.222 0.000 1.001 25 T CB 0.980 70.001 68.868 0.255 0.000 0.984 25 T HN 0.241 nan 8.240 nan 0.000 0.446 26 M N 3.704 123.330 119.600 0.043 0.000 2.084 26 M HA 0.502 4.982 4.480 -0.000 0.000 0.351 26 M C -0.846 175.355 176.300 -0.166 0.000 1.240 26 M CA -0.574 54.759 55.300 0.055 0.000 1.083 26 M CB -0.304 32.302 32.600 0.010 0.000 1.593 26 M HN 0.479 nan 8.290 nan 0.000 0.463 27 F N 2.180 121.961 119.950 -0.282 0.000 2.397 27 F HA 0.539 5.066 4.527 -0.000 0.000 0.331 27 F C 0.526 176.128 175.800 -0.330 0.000 1.090 27 F CA -0.540 57.221 58.000 -0.397 0.000 1.065 27 F CB 1.194 39.605 39.000 -0.982 0.000 1.184 27 F HN 0.320 nan 8.300 nan 0.000 0.499 28 K N 3.996 124.452 120.400 0.093 0.000 2.413 28 K HA 0.454 4.773 4.320 -0.000 0.000 0.257 28 K C -1.081 175.604 176.600 0.141 0.000 0.946 28 K CA -0.593 55.707 56.287 0.023 0.000 0.823 28 K CB 1.040 33.402 32.500 -0.230 0.000 1.109 28 K HN 0.627 nan 8.250 nan 0.000 0.427 29 L N 4.429 125.722 121.223 0.118 0.000 2.490 29 L HA 0.147 4.486 4.340 -0.000 0.000 0.274 29 L C 0.924 177.869 176.870 0.125 0.000 1.201 29 L CA 0.190 55.081 54.840 0.085 0.000 0.869 29 L CB 0.306 42.323 42.059 -0.070 0.000 1.123 29 L HN 0.523 nan 8.230 nan 0.000 0.484 30 R N 3.781 124.382 120.500 0.168 0.000 2.615 30 R HA 0.156 4.496 4.340 -0.000 0.000 0.270 30 R C -1.474 174.949 176.300 0.206 0.000 1.081 30 R CA -1.491 54.716 56.100 0.178 0.000 1.154 30 R CB 0.409 30.814 30.300 0.175 0.000 1.063 30 R HN 0.374 nan 8.270 nan 0.000 0.519 31 P HA -0.097 nan 4.420 nan 0.000 0.223 31 P C -0.039 177.353 177.300 0.154 0.000 1.151 31 P CA 0.973 64.165 63.100 0.153 0.000 0.787 31 P CB 0.124 31.888 31.700 0.105 0.000 0.788 32 D N -1.660 118.832 120.400 0.152 0.000 2.352 32 D HA -0.143 4.497 4.640 -0.000 0.000 0.232 32 D C 1.535 177.938 176.300 0.172 0.000 1.055 32 D CA -0.136 53.938 54.000 0.125 0.000 0.891 32 D CB -1.191 39.664 40.800 0.091 0.000 0.897 32 D HN 0.374 nan 8.370 nan 0.000 0.529 33 W N 2.234 123.560 121.300 0.044 0.000 2.388 33 W HA -0.089 4.571 4.660 -0.000 0.000 0.294 33 W C 0.749 177.283 176.519 0.025 0.000 1.212 33 W CA 0.512 57.880 57.345 0.039 0.000 1.271 33 W CB -0.135 29.360 29.460 0.058 0.000 1.126 33 W HN -0.098 nan 8.180 nan 0.000 0.535 34 N N 1.084 119.757 118.700 -0.045 0.000 2.573 34 N HA -0.113 4.626 4.740 -0.000 0.000 0.187 34 N C 1.031 176.426 175.510 -0.192 0.000 1.107 34 N CA 1.067 54.010 53.050 -0.178 0.000 0.918 34 N CB -0.231 38.253 38.487 -0.006 0.000 0.966 34 N HN 0.371 nan 8.380 nan 0.000 0.448 35 K N 0.416 120.728 120.400 -0.146 0.000 2.358 35 K HA 0.188 4.508 4.320 -0.000 0.000 0.200 35 K C -0.096 176.420 176.600 -0.140 0.000 1.030 35 K CA -0.099 56.123 56.287 -0.110 0.000 1.097 35 K CB 1.134 33.609 32.500 -0.042 0.000 0.862 35 K HN -0.119 nan 8.250 nan 0.000 0.534 36 V N 3.871 123.645 119.914 -0.234 0.000 2.572 36 V HA 0.063 4.183 4.120 -0.000 0.000 0.291 36 V C -2.243 173.693 176.094 -0.263 0.000 1.039 36 V CA -1.665 60.488 62.300 -0.246 0.000 1.055 36 V CB 0.338 31.943 31.823 -0.363 0.000 0.969 36 V HN 0.078 nan 8.190 nan 0.000 0.482 37 P HA -0.033 nan 4.420 nan 0.000 0.258 37 P C -0.184 177.017 177.300 -0.165 0.000 1.187 37 P CA 0.245 63.261 63.100 -0.140 0.000 0.767 37 P CB 0.249 31.893 31.700 -0.092 0.000 0.770 38 V N 3.748 123.565 119.914 -0.161 0.000 2.441 38 V HA 0.221 4.340 4.120 -0.000 0.000 0.279 38 V C 0.943 176.979 176.094 -0.097 0.000 0.990 38 V CA 1.884 64.097 62.300 -0.145 0.000 1.116 38 V CB -1.023 30.728 31.823 -0.120 0.000 0.977 38 V HN 0.874 nan 8.190 nan 0.000 0.470 39 A N 4.518 127.285 122.820 -0.088 0.000 3.569 39 A HA -0.069 4.251 4.320 -0.000 0.000 0.197 39 A C 1.573 179.126 177.584 -0.052 0.000 1.297 39 A CA 0.491 52.493 52.037 -0.058 0.000 1.174 39 A CB -1.143 17.825 19.000 -0.053 0.000 0.814 39 A HN 0.689 nan 8.150 nan 0.000 0.392 40 E N 0.269 120.429 120.200 -0.068 0.000 2.371 40 E HA 0.039 4.388 4.350 -0.000 0.000 0.194 40 E C 1.980 178.547 176.600 -0.055 0.000 1.012 40 E CA 0.600 56.968 56.400 -0.052 0.000 0.860 40 E CB 0.009 29.677 29.700 -0.054 0.000 0.811 40 E HN 0.601 nan 8.360 nan 0.000 0.502 41 R N 0.224 120.646 120.500 -0.130 0.000 2.062 41 R HA 0.002 4.342 4.340 -0.000 0.000 0.226 41 R C 2.196 178.503 176.300 0.011 0.000 1.125 41 R CA 0.864 56.876 56.100 -0.147 0.000 0.966 41 R CB 0.106 30.137 30.300 -0.449 0.000 0.861 41 R HN -0.072 nan 8.270 nan 0.000 0.433 42 K N -0.224 120.161 120.400 -0.024 0.000 2.283 42 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 42 K C 1.755 178.362 176.600 0.012 0.000 1.048 42 K CA 1.149 57.438 56.287 0.003 0.000 0.948 42 K CB -0.204 32.286 32.500 -0.017 0.000 0.742 42 K HN 0.283 nan 8.250 nan 0.000 0.458 43 G N 0.378 109.183 108.800 0.007 0.000 2.920 43 G HA2 0.022 3.982 3.960 -0.000 0.000 0.208 43 G HA3 0.022 3.982 3.960 -0.000 0.000 0.208 43 G C 1.378 176.296 174.900 0.029 0.000 1.159 43 G CA 0.589 45.696 45.100 0.011 0.000 0.784 43 G HN 0.298 nan 8.290 nan 0.000 0.535 44 A N 0.516 123.372 122.820 0.061 0.000 2.081 44 A HA 0.570 4.890 4.320 -0.000 0.000 0.214 44 A C 2.598 180.208 177.584 0.043 0.000 1.158 44 A CA 1.423 53.505 52.037 0.076 0.000 0.724 44 A CB -0.264 18.845 19.000 0.181 0.000 0.826 44 A HN 0.458 nan 8.150 nan 0.000 0.463 45 A N 0.282 123.121 122.820 0.032 0.000 1.835 45 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 45 A C 1.922 179.515 177.584 0.014 0.000 1.199 45 A CA 2.072 54.112 52.037 0.005 0.000 0.615 45 A CB -0.658 18.337 19.000 -0.009 0.000 0.838 45 A HN 0.424 nan 8.150 nan 0.000 0.444 46 E N 0.037 120.245 120.200 0.014 0.000 2.086 46 E HA -0.268 4.082 4.350 -0.000 0.000 0.205 46 E C 1.915 178.532 176.600 0.028 0.000 1.027 46 E CA 1.988 58.398 56.400 0.017 0.000 0.830 46 E CB -0.425 29.282 29.700 0.012 0.000 0.751 46 E HN 0.686 nan 8.360 nan 0.000 0.456 47 E N -0.698 119.518 120.200 0.028 0.000 2.108 47 E HA -0.234 4.116 4.350 -0.000 0.000 0.203 47 E C 2.005 178.640 176.600 0.058 0.000 1.022 47 E CA 1.988 58.407 56.400 0.031 0.000 0.823 47 E CB -0.064 29.645 29.700 0.015 0.000 0.744 47 E HN 0.214 nan 8.360 nan 0.000 0.456 48 V N 1.031 120.992 119.914 0.078 0.000 2.427 48 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 48 V C 2.458 178.635 176.094 0.138 0.000 1.051 48 V CA 1.909 64.298 62.300 0.147 0.000 1.048 48 V CB -0.508 31.429 31.823 0.189 0.000 0.666 48 V HN 0.258 nan 8.190 nan 0.000 0.456 49 K N 0.194 120.643 120.400 0.083 0.000 2.097 49 K HA -0.210 4.109 4.320 -0.000 0.000 0.206 49 K C 2.222 178.872 176.600 0.084 0.000 1.049 49 K CA 1.536 57.864 56.287 0.069 0.000 0.933 49 K CB -0.063 32.458 32.500 0.034 0.000 0.717 49 K HN 0.368 nan 8.250 nan 0.000 0.442 50 K N 0.249 120.697 120.400 0.080 0.000 2.228 50 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 50 K C 1.996 178.668 176.600 0.120 0.000 1.051 50 K CA 0.465 56.800 56.287 0.079 0.000 0.960 50 K CB 0.035 32.568 32.500 0.055 0.000 0.743 50 K HN 0.063 nan 8.250 nan 0.000 0.458 51 L N 1.148 122.460 121.223 0.148 0.000 2.109 51 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 51 L C 1.758 178.848 176.870 0.367 0.000 1.086 51 L CA 1.385 56.356 54.840 0.219 0.000 0.760 51 L CB -0.068 42.062 42.059 0.119 0.000 0.910 51 L HN 0.091 nan 8.230 nan 0.000 0.437 52 I N -0.492 120.269 120.570 0.318 0.000 2.286 52 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 52 I C 2.312 178.540 176.117 0.183 0.000 1.115 52 I CA 1.290 62.755 61.300 0.275 0.000 1.392 52 I CB -0.325 37.776 38.000 0.168 0.000 1.065 52 I HN 0.356 nan 8.210 nan 0.000 0.418 53 E N 0.762 121.047 120.200 0.143 0.000 2.072 53 E HA -0.260 4.090 4.350 -0.000 0.000 0.191 53 E C 2.136 178.790 176.600 0.090 0.000 0.985 53 E CA 0.932 57.386 56.400 0.090 0.000 0.801 53 E CB -0.103 29.635 29.700 0.063 0.000 0.750 53 E HN 0.366 nan 8.360 nan 0.000 0.452 54 K N 0.678 121.153 120.400 0.125 0.000 2.152 54 K HA -0.168 4.151 4.320 -0.000 0.000 0.206 54 K C 0.705 177.287 176.600 -0.029 0.000 1.048 54 K CA 1.312 57.636 56.287 0.062 0.000 0.933 54 K CB -0.021 32.540 32.500 0.101 0.000 0.721 54 K HN 0.164 nan 8.250 nan 0.000 0.447 55 H N -0.110 119.026 119.070 0.110 0.000 2.550 55 H HA 0.198 4.753 4.556 -0.000 0.000 0.304 55 H C 0.777 176.116 175.328 0.018 0.000 1.086 55 H CA -0.184 55.918 56.048 0.091 0.000 1.089 55 H CB 0.684 30.559 29.762 0.188 0.000 1.528 55 H HN 0.123 nan 8.280 nan 0.000 0.539 56 K N 0.314 120.762 120.400 0.082 0.000 2.089 56 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 56 K C 0.421 177.036 176.600 0.025 0.000 1.048 56 K CA 1.711 58.019 56.287 0.035 0.000 0.926 56 K CB 0.178 32.692 32.500 0.024 0.000 0.714 56 K HN 0.370 nan 8.250 nan 0.000 0.448 57 D N -0.850 119.568 120.400 0.029 0.000 2.369 57 D HA 0.040 4.680 4.640 -0.000 0.000 0.211 57 D C 0.743 177.077 176.300 0.056 0.000 1.077 57 D CA 0.221 54.243 54.000 0.036 0.000 0.842 57 D CB 0.363 41.178 40.800 0.024 0.000 0.947 57 D HN 0.183 nan 8.370 nan 0.000 0.509 58 N N -0.140 118.598 118.700 0.064 0.000 2.516 58 N HA 0.034 4.774 4.740 -0.000 0.000 0.197 58 N C 0.626 176.162 175.510 0.043 0.000 1.064 58 N CA 0.379 53.484 53.050 0.091 0.000 0.866 58 N CB 1.754 40.336 38.487 0.158 0.000 1.255 58 N HN 0.084 nan 8.380 nan 0.000 0.447 59 V N -0.919 118.986 119.914 -0.015 0.000 3.007 59 V HA 0.599 4.719 4.120 -0.000 0.000 0.311 59 V C -0.955 175.023 176.094 -0.194 0.000 1.120 59 V CA -1.214 60.996 62.300 -0.151 0.000 0.980 59 V CB 2.518 34.160 31.823 -0.302 0.000 1.033 59 V HN -0.087 nan 8.190 nan 0.000 0.429 60 L N 3.587 124.678 121.223 -0.219 0.000 2.265 60 L HA 0.719 5.059 4.340 -0.000 0.000 0.288 60 L C -0.228 176.485 176.870 -0.262 0.000 1.058 60 L CA 0.180 54.898 54.840 -0.203 0.000 0.809 60 L CB 1.317 43.275 42.059 -0.167 0.000 1.179 60 L HN 0.707 nan 8.230 nan 0.000 0.429 61 V N 4.407 124.171 119.914 -0.249 0.000 2.532 61 V HA 0.569 4.688 4.120 -0.000 0.000 0.295 61 V C -0.502 175.513 176.094 -0.131 0.000 1.041 61 V CA -0.687 61.479 62.300 -0.222 0.000 0.926 61 V CB 1.745 33.432 31.823 -0.226 0.000 0.992 61 V HN 0.711 nan 8.190 nan 0.000 0.457 62 D N 2.447 122.794 120.400 -0.089 0.000 2.732 62 D HA 0.661 5.301 4.640 -0.000 0.000 0.229 62 D C -1.481 174.593 176.300 -0.376 0.000 1.152 62 D CA -0.347 53.517 54.000 -0.227 0.000 0.854 62 D CB 2.940 43.691 40.800 -0.082 0.000 1.590 62 D HN 0.287 nan 8.370 nan 0.000 0.468 63 L N 1.914 122.647 121.223 -0.816 0.000 2.455 63 L HA 0.510 4.850 4.340 -0.000 0.000 0.264 63 L C -1.946 174.315 176.870 -1.015 0.000 0.968 63 L CA -0.529 53.797 54.840 -0.856 0.000 0.827 63 L CB 1.602 43.211 42.059 -0.751 0.000 1.317 63 L HN 0.377 nan 8.230 nan 0.000 0.407 64 Y N 3.741 123.706 120.300 -0.558 0.000 2.553 64 Y HA 0.665 5.214 4.550 -0.000 0.000 0.347 64 Y C -0.955 174.818 175.900 -0.212 0.000 1.019 64 Y CA -1.002 56.844 58.100 -0.425 0.000 1.032 64 Y CB 2.074 40.084 38.460 -0.749 0.000 1.284 64 Y HN 0.476 nan 8.280 nan 0.000 0.466 65 L N 2.000 123.303 121.223 0.133 0.000 2.280 65 L HA 0.490 4.829 4.340 -0.000 0.000 0.287 65 L C 0.582 177.569 176.870 0.195 0.000 1.023 65 L CA 0.112 55.034 54.840 0.137 0.000 0.819 65 L CB 0.989 43.103 42.059 0.091 0.000 1.212 65 L HN 0.873 nan 8.230 nan 0.000 0.420 66 T N 0.653 115.335 114.554 0.214 0.000 2.985 66 T HA 0.182 4.531 4.350 -0.000 0.000 0.254 66 T C 0.981 175.759 174.700 0.130 0.000 1.021 66 T CA -0.266 61.954 62.100 0.201 0.000 0.957 66 T CB -0.178 68.844 68.868 0.256 0.000 1.047 66 T HN 0.484 nan 8.240 nan 0.000 0.511 67 R N 1.390 121.963 120.500 0.121 0.000 2.494 67 R HA 0.331 4.671 4.340 -0.000 0.000 0.291 67 R C 1.460 177.802 176.300 0.069 0.000 0.953 67 R CA 1.624 57.774 56.100 0.084 0.000 1.098 67 R CB -0.594 29.755 30.300 0.083 0.000 0.911 67 R HN 0.539 nan 8.270 nan 0.000 0.407 68 G N 3.174 112.004 108.800 0.050 0.000 2.213 68 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.236 68 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.236 68 G C 0.393 175.319 174.900 0.043 0.000 0.991 68 G CA 0.238 45.365 45.100 0.045 0.000 0.629 68 G HN 0.562 nan 8.290 nan 0.000 0.517 69 L N -0.360 120.893 121.223 0.050 0.000 2.966 69 L HA 0.462 4.801 4.340 -0.000 0.000 0.262 69 L C 0.062 176.944 176.870 0.020 0.000 1.165 69 L CA 0.084 54.948 54.840 0.039 0.000 0.978 69 L CB 0.598 42.695 42.059 0.062 0.000 1.337 69 L HN 0.033 nan 8.230 nan 0.000 0.563 70 E N -0.545 119.663 120.200 0.014 0.000 2.304 70 E HA 0.248 4.597 4.350 -0.000 0.000 0.277 70 E C 0.059 176.635 176.600 -0.041 0.000 0.898 70 E CA -0.092 56.302 56.400 -0.010 0.000 0.764 70 E CB 2.179 31.882 29.700 0.004 0.000 1.216 70 E HN -0.149 nan 8.360 nan 0.000 0.419 71 T N 1.227 115.746 114.554 -0.057 0.000 2.708 71 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 71 T C 0.901 175.497 174.700 -0.174 0.000 1.037 71 T CA 1.338 63.386 62.100 -0.087 0.000 1.146 71 T CB -0.043 68.786 68.868 -0.065 0.000 0.865 71 T HN 0.359 nan 8.240 nan 0.000 0.435 72 N N 1.298 119.890 118.700 -0.181 0.000 2.380 72 N HA 0.258 4.997 4.740 -0.000 0.000 0.255 72 N C -0.786 174.551 175.510 -0.288 0.000 1.158 72 N CA -0.381 52.465 53.050 -0.341 0.000 0.878 72 N CB 0.532 38.924 38.487 -0.158 0.000 1.138 72 N HN 0.321 nan 8.380 nan 0.000 0.509 73 S N -2.001 113.590 115.700 -0.182 0.000 2.567 73 S HA 0.339 4.809 4.470 -0.000 0.000 0.270 73 S C -0.639 173.948 174.600 -0.021 0.000 1.152 73 S CA -0.872 57.269 58.200 -0.099 0.000 0.835 73 S CB 2.083 65.284 63.200 0.002 0.000 1.115 73 S HN -0.140 nan 8.310 nan 0.000 0.459 74 D N -0.277 120.142 120.400 0.032 0.000 2.470 74 D HA 0.311 4.951 4.640 -0.000 0.000 0.238 74 D C 0.039 176.519 176.300 0.300 0.000 1.054 74 D CA 0.971 55.064 54.000 0.154 0.000 0.896 74 D CB 0.520 41.436 40.800 0.192 0.000 1.118 74 D HN 0.567 nan 8.370 nan 0.000 0.497 75 F N 0.321 120.342 119.950 0.118 0.000 2.662 75 F HA 0.641 5.168 4.527 -0.000 0.000 0.312 75 F C -1.477 174.484 175.800 0.268 0.000 1.113 75 F CA -1.921 56.130 58.000 0.085 0.000 0.951 75 F CB 0.942 39.888 39.000 -0.091 0.000 1.344 75 F HN -0.210 nan 8.300 nan 0.000 0.462 76 F N -0.100 119.965 119.950 0.191 0.000 2.631 76 F HA 0.821 5.348 4.527 -0.000 0.000 0.308 76 F C -2.332 173.610 175.800 0.236 0.000 1.097 76 F CA -1.824 56.294 58.000 0.197 0.000 0.952 76 F CB 1.503 40.606 39.000 0.172 0.000 1.307 76 F HN 0.457 nan 8.300 nan 0.000 0.450 77 F N 2.490 122.678 119.950 0.396 0.000 2.421 77 F HA 0.572 5.098 4.527 -0.000 0.000 0.337 77 F C 0.235 176.167 175.800 0.221 0.000 1.105 77 F CA -0.556 57.563 58.000 0.197 0.000 1.049 77 F CB 1.694 40.768 39.000 0.124 0.000 1.139 77 F HN 0.616 nan 8.300 nan 0.000 0.479 78 R N 5.084 125.743 120.500 0.264 0.000 2.265 78 R HA 0.518 4.858 4.340 -0.000 0.000 0.328 78 R C -1.534 174.649 176.300 -0.195 0.000 0.969 78 R CA -0.490 55.484 56.100 -0.211 0.000 0.832 78 R CB 0.501 30.594 30.300 -0.345 0.000 1.139 78 R HN 0.512 nan 8.270 nan 0.000 0.457 79 I N 3.478 123.873 120.570 -0.292 0.000 2.441 79 I HA 0.340 4.510 4.170 -0.000 0.000 0.295 79 I C -0.522 175.434 176.117 -0.267 0.000 0.994 79 I CA -0.978 60.169 61.300 -0.255 0.000 1.144 79 I CB 1.708 39.584 38.000 -0.205 0.000 1.314 79 I HN 0.670 nan 8.210 nan 0.000 0.445 80 N N 3.462 122.030 118.700 -0.219 0.000 2.284 80 N HA 0.812 5.551 4.740 -0.000 0.000 0.300 80 N C -0.950 174.464 175.510 -0.160 0.000 1.047 80 N CA -0.418 52.538 53.050 -0.155 0.000 0.821 80 N CB 2.624 41.031 38.487 -0.134 0.000 1.337 80 N HN 0.808 nan 8.380 nan 0.000 0.482 81 A N 0.720 123.487 122.820 -0.088 0.000 2.594 81 A HA 0.445 4.765 4.320 -0.000 0.000 0.291 81 A C -1.175 176.408 177.584 -0.001 0.000 1.105 81 A CA -0.487 51.505 52.037 -0.075 0.000 0.694 81 A CB 0.500 19.514 19.000 0.024 0.000 1.291 81 A HN 0.720 nan 8.150 nan 0.000 0.410 82 Y N -0.118 120.282 120.300 0.167 0.000 2.500 82 Y HA 0.219 4.768 4.550 -0.000 0.000 0.270 82 Y C 0.398 176.485 175.900 0.312 0.000 1.134 82 Y CA 0.642 58.864 58.100 0.203 0.000 1.293 82 Y CB 0.593 39.120 38.460 0.112 0.000 1.063 82 Y HN 0.631 nan 8.280 nan 0.000 0.534 83 D N -0.751 119.851 120.400 0.337 0.000 2.620 83 D HA 0.167 4.807 4.640 -0.000 0.000 0.252 83 D C 0.505 176.766 176.300 -0.064 0.000 1.207 83 D CA -0.341 53.751 54.000 0.152 0.000 0.884 83 D CB 1.525 42.395 40.800 0.118 0.000 1.262 83 D HN -0.031 nan 8.370 nan 0.000 0.552 84 L N 4.498 125.455 121.223 -0.444 0.000 2.046 84 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 84 L C 2.005 178.753 176.870 -0.203 0.000 1.077 84 L CA 2.432 56.968 54.840 -0.508 0.000 0.747 84 L CB -0.587 40.983 42.059 -0.816 0.000 0.896 84 L HN 0.558 nan 8.230 nan 0.000 0.432 85 A N -0.552 122.180 122.820 -0.146 0.000 1.917 85 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 85 A C 2.359 179.937 177.584 -0.010 0.000 1.182 85 A CA 2.266 54.266 52.037 -0.061 0.000 0.633 85 A CB -0.584 18.395 19.000 -0.036 0.000 0.819 85 A HN 0.533 nan 8.150 nan 0.000 0.448 86 K N -0.537 119.871 120.400 0.014 0.000 2.148 86 K HA 0.015 4.334 4.320 -0.000 0.000 0.204 86 K C 2.273 178.917 176.600 0.072 0.000 1.050 86 K CA 0.877 57.206 56.287 0.070 0.000 0.942 86 K CB -0.292 32.264 32.500 0.093 0.000 0.724 86 K HN 0.468 nan 8.250 nan 0.000 0.446 87 A N 1.420 124.252 122.820 0.020 0.000 1.908 87 A HA -0.275 4.044 4.320 -0.000 0.000 0.218 87 A C 2.151 179.763 177.584 0.047 0.000 1.181 87 A CA 1.577 53.621 52.037 0.013 0.000 0.627 87 A CB -0.546 18.441 19.000 -0.023 0.000 0.818 87 A HN 0.356 nan 8.150 nan 0.000 0.445 88 Q N -0.828 118.981 119.800 0.015 0.000 2.030 88 Q HA -0.177 4.162 4.340 -0.000 0.000 0.204 88 Q C 2.137 178.155 176.000 0.030 0.000 0.986 88 Q CA 2.379 58.192 55.803 0.016 0.000 0.843 88 Q CB -0.374 28.359 28.738 -0.008 0.000 0.904 88 Q HN 0.619 nan 8.270 nan 0.000 0.420 89 T N 0.864 115.445 114.554 0.045 0.000 2.665 89 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 89 T C 1.336 176.036 174.700 -0.000 0.000 1.035 89 T CA 1.626 63.758 62.100 0.054 0.000 1.151 89 T CB -0.579 68.360 68.868 0.117 0.000 0.862 89 T HN 0.393 nan 8.240 nan 0.000 0.438 90 F N 1.441 121.292 119.950 -0.164 0.000 2.075 90 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 90 F C 2.202 177.861 175.800 -0.235 0.000 1.113 90 F CA 1.227 59.001 58.000 -0.376 0.000 1.218 90 F CB -0.309 38.449 39.000 -0.403 0.000 0.984 90 F HN -0.036 nan 8.300 nan 0.000 0.472 91 M N 0.161 119.760 119.600 -0.001 0.000 2.267 91 M HA -0.176 4.303 4.480 -0.000 0.000 0.263 91 M C 2.256 178.527 176.300 -0.049 0.000 1.063 91 M CA 1.421 56.700 55.300 -0.034 0.000 1.090 91 M CB -1.310 31.339 32.600 0.082 0.000 1.392 91 M HN 0.203 nan 8.290 nan 0.000 0.422 92 R N -0.123 120.335 120.500 -0.069 0.000 2.062 92 R HA -0.075 4.265 4.340 -0.000 0.000 0.226 92 R C 2.012 178.248 176.300 -0.108 0.000 1.125 92 R CA 1.155 57.228 56.100 -0.046 0.000 0.966 92 R CB 0.057 30.343 30.300 -0.023 0.000 0.861 92 R HN 0.395 nan 8.270 nan 0.000 0.433 93 E N -0.541 119.546 120.200 -0.189 0.000 2.204 93 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 93 E C 1.497 177.922 176.600 -0.291 0.000 0.989 93 E CA 0.908 57.183 56.400 -0.210 0.000 0.824 93 E CB -0.067 29.518 29.700 -0.191 0.000 0.756 93 E HN 0.270 nan 8.360 nan 0.000 0.477 94 F N 1.635 121.249 119.950 -0.561 0.000 2.171 94 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 94 F C 1.791 177.429 175.800 -0.270 0.000 1.090 94 F CA 1.271 58.949 58.000 -0.537 0.000 1.293 94 F CB 0.124 38.655 39.000 -0.782 0.000 1.013 94 F HN -0.229 nan 8.300 nan 0.000 0.486 95 R N -0.241 120.092 120.500 -0.279 0.000 2.339 95 R HA 0.012 4.352 4.340 -0.000 0.000 0.199 95 R C 1.612 177.781 176.300 -0.219 0.000 1.018 95 R CA 0.805 56.773 56.100 -0.221 0.000 1.036 95 R CB -0.316 30.022 30.300 0.063 0.000 0.899 95 R HN 0.243 nan 8.270 nan 0.000 0.473 96 S N -0.752 114.801 115.700 -0.245 0.000 2.502 96 S HA 0.023 4.493 4.470 -0.000 0.000 0.215 96 S C 0.785 175.267 174.600 -0.196 0.000 1.009 96 S CA -0.072 58.026 58.200 -0.168 0.000 0.908 96 S CB 0.655 63.785 63.200 -0.116 0.000 0.801 96 S HN 0.187 nan 8.310 nan 0.000 0.505 97 T N 2.240 116.604 114.554 -0.317 0.000 2.854 97 T HA -0.019 4.330 4.350 -0.000 0.000 0.336 97 T C 1.548 176.111 174.700 -0.229 0.000 1.095 97 T CA 0.735 62.652 62.100 -0.304 0.000 1.118 97 T CB 0.519 69.069 68.868 -0.529 0.000 1.025 97 T HN 0.205 nan 8.240 nan 0.000 0.549 98 T N 2.433 116.918 114.554 -0.116 0.000 2.684 98 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 98 T C 2.135 176.844 174.700 0.014 0.000 1.036 98 T CA 1.696 63.791 62.100 -0.009 0.000 1.148 98 T CB -0.261 68.646 68.868 0.064 0.000 0.863 98 T HN 0.532 nan 8.240 nan 0.000 0.436 99 V N 1.394 121.249 119.914 -0.097 0.000 2.295 99 V HA -0.069 4.051 4.120 -0.000 0.000 0.246 99 V C 2.900 178.823 176.094 -0.285 0.000 1.049 99 V CA 1.822 63.974 62.300 -0.248 0.000 1.024 99 V CB -1.677 29.940 31.823 -0.343 0.000 0.648 99 V HN 0.547 nan 8.190 nan 0.000 0.447 100 G N -0.080 108.352 108.800 -0.614 0.000 2.475 100 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 100 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 100 G C 1.636 176.427 174.900 -0.181 0.000 1.125 100 G CA 0.984 45.693 45.100 -0.651 0.000 0.755 100 G HN 0.524 nan 8.290 nan 0.000 0.565 101 K N -0.163 120.163 120.400 -0.123 0.000 2.432 101 K HA 0.031 4.351 4.320 -0.000 0.000 0.196 101 K C 0.858 177.500 176.600 0.070 0.000 1.038 101 K CA 0.599 56.879 56.287 -0.011 0.000 0.986 101 K CB 0.112 32.608 32.500 -0.006 0.000 0.782 101 K HN 0.268 nan 8.250 nan 0.000 0.485 102 N N -0.210 118.547 118.700 0.095 0.000 2.235 102 N HA 0.127 4.867 4.740 -0.000 0.000 0.231 102 N C -1.152 174.449 175.510 0.153 0.000 1.177 102 N CA -0.172 52.980 53.050 0.169 0.000 0.874 102 N CB 1.669 40.362 38.487 0.344 0.000 1.097 102 N HN 0.006 nan 8.380 nan 0.000 0.518 103 A N 0.167 123.100 122.820 0.189 0.000 2.356 103 A HA 0.530 4.850 4.320 -0.000 0.000 0.310 103 A C -1.167 176.634 177.584 0.362 0.000 1.075 103 A CA -0.765 51.461 52.037 0.315 0.000 0.746 103 A CB 1.210 20.505 19.000 0.491 0.000 1.221 103 A HN -0.013 nan 8.150 nan 0.000 0.443 104 D N 1.149 121.737 120.400 0.312 0.000 2.253 104 D HA 0.405 5.044 4.640 -0.000 0.000 0.249 104 D C -0.080 176.316 176.300 0.160 0.000 1.049 104 D CA -0.113 54.022 54.000 0.224 0.000 0.929 104 D CB 1.890 42.806 40.800 0.192 0.000 1.176 104 D HN 0.195 nan 8.370 nan 0.000 0.437 105 V N 2.128 121.983 119.914 -0.098 0.000 2.530 105 V HA 0.074 4.194 4.120 -0.000 0.000 0.282 105 V C 0.451 176.416 176.094 -0.216 0.000 1.048 105 V CA 0.118 62.208 62.300 -0.350 0.000 0.997 105 V CB 0.711 32.297 31.823 -0.394 0.000 0.987 105 V HN 0.518 nan 8.190 nan 0.000 0.477 106 F N 1.158 120.960 119.950 -0.246 0.000 2.752 106 F HA 0.403 4.930 4.527 -0.000 0.000 0.310 106 F C 1.014 176.738 175.800 -0.126 0.000 1.097 106 F CA 0.123 58.039 58.000 -0.141 0.000 1.238 106 F CB 0.895 39.833 39.000 -0.104 0.000 1.061 106 F HN 0.392 nan 8.300 nan 0.000 0.591 107 E N -0.167 120.024 120.200 -0.014 0.000 2.347 107 E HA 0.320 4.669 4.350 -0.000 0.000 0.285 107 E C -1.280 175.286 176.600 -0.057 0.000 0.925 107 E CA -0.134 56.244 56.400 -0.037 0.000 0.779 107 E CB 2.353 32.039 29.700 -0.022 0.000 1.233 107 E HN -0.196 nan 8.360 nan 0.000 0.414 108 T N 2.789 117.318 114.554 -0.041 0.000 2.861 108 T HA 0.645 4.994 4.350 -0.000 0.000 0.287 108 T C -0.317 174.394 174.700 0.018 0.000 1.003 108 T CA -0.533 61.565 62.100 -0.004 0.000 0.977 108 T CB 0.929 69.782 68.868 -0.024 0.000 0.996 108 T HN 0.214 nan 8.240 nan 0.000 0.448 109 L N 2.908 124.174 121.223 0.072 0.000 2.441 109 L HA 0.637 4.976 4.340 -0.000 0.000 0.270 109 L C -0.766 176.176 176.870 0.121 0.000 0.973 109 L CA -0.968 53.906 54.840 0.056 0.000 0.842 109 L CB 1.918 43.963 42.059 -0.023 0.000 1.239 109 L HN 0.363 nan 8.230 nan 0.000 0.406 110 V N 1.888 121.852 119.914 0.085 0.000 2.547 110 V HA 0.956 5.076 4.120 -0.000 0.000 0.299 110 V C 0.382 176.559 176.094 0.137 0.000 1.040 110 V CA -0.271 62.096 62.300 0.111 0.000 0.913 110 V CB 1.812 33.685 31.823 0.084 0.000 0.992 110 V HN 0.888 nan 8.190 nan 0.000 0.449 111 G N 1.810 110.728 108.800 0.197 0.000 2.576 111 G HA2 0.574 4.533 3.960 -0.000 0.000 0.290 111 G HA3 0.574 4.533 3.960 -0.000 0.000 0.290 111 G C -2.165 172.930 174.900 0.325 0.000 1.442 111 G CA -0.447 44.803 45.100 0.250 0.000 0.792 111 G HN 0.713 nan 8.290 nan 0.000 0.491 112 V N 0.011 120.107 119.914 0.304 0.000 2.686 112 V HA 0.660 4.780 4.120 -0.000 0.000 0.306 112 V C 0.306 176.528 176.094 0.214 0.000 1.065 112 V CA -0.411 61.958 62.300 0.116 0.000 0.894 112 V CB 1.912 33.632 31.823 -0.171 0.000 1.004 112 V HN 0.973 nan 8.190 nan 0.000 0.424 113 T N 6.967 121.619 114.554 0.162 0.000 2.934 113 T HA 0.238 4.588 4.350 -0.000 0.000 0.306 113 T C -0.126 174.569 174.700 -0.009 0.000 1.042 113 T CA 0.583 62.733 62.100 0.083 0.000 1.145 113 T CB 0.138 69.008 68.868 0.003 0.000 0.982 113 T HN 0.719 nan 8.240 nan 0.000 0.544 114 K N 2.727 123.109 120.400 -0.030 0.000 2.372 114 K HA 0.564 4.884 4.320 -0.000 0.000 0.251 114 K C -2.373 174.176 176.600 -0.086 0.000 1.055 114 K CA -1.869 54.325 56.287 -0.154 0.000 0.879 114 K CB 0.866 33.111 32.500 -0.424 0.000 1.384 114 K HN 0.327 nan 8.250 nan 0.000 0.465 115 P HA 0.159 nan 4.420 nan 0.000 0.274 115 P C -0.557 176.722 177.300 -0.035 0.000 1.256 115 P CA -0.421 62.651 63.100 -0.048 0.000 0.795 115 P CB 0.377 32.049 31.700 -0.047 0.000 1.038 116 L N 2.136 123.357 121.223 -0.003 0.000 2.559 116 L HA -0.025 4.314 4.340 -0.000 0.000 0.274 116 L C 1.571 178.421 176.870 -0.034 0.000 1.205 116 L CA 0.218 55.069 54.840 0.017 0.000 0.907 116 L CB -0.319 41.761 42.059 0.035 0.000 1.153 116 L HN 0.332 nan 8.230 nan 0.000 0.490 117 N N 1.690 120.349 118.700 -0.069 0.000 2.415 117 N HA -0.017 4.723 4.740 -0.000 0.000 0.174 117 N C 0.768 176.030 175.510 -0.413 0.000 1.048 117 N CA 0.992 53.861 53.050 -0.301 0.000 0.895 117 N CB 0.347 38.549 38.487 -0.474 0.000 1.036 117 N HN 0.577 nan 8.380 nan 0.000 0.449 118 Y N -0.375 119.960 120.300 0.058 0.000 2.784 118 Y HA 0.362 4.912 4.550 -0.000 0.000 0.267 118 Y C 0.705 176.629 175.900 0.039 0.000 1.117 118 Y CA -0.320 57.806 58.100 0.044 0.000 1.231 118 Y CB 0.628 39.114 38.460 0.045 0.000 1.441 118 Y HN -0.169 nan 8.280 nan 0.000 0.469 119 I N 2.368 123.057 120.570 0.199 0.000 2.781 119 I HA 0.178 4.348 4.170 -0.000 0.000 0.303 119 I C 0.451 176.621 176.117 0.088 0.000 1.161 119 I CA -0.341 61.037 61.300 0.130 0.000 1.341 119 I CB -1.710 36.366 38.000 0.127 0.000 1.585 119 I HN 0.091 nan 8.210 nan 0.000 0.567 120 S N 0.884 116.626 115.700 0.070 0.000 2.669 120 S HA 0.309 4.779 4.470 -0.000 0.000 0.270 120 S C 1.296 175.920 174.600 0.041 0.000 1.225 120 S CA -0.644 57.583 58.200 0.044 0.000 0.991 120 S CB 2.181 65.396 63.200 0.025 0.000 0.987 120 S HN 0.479 nan 8.310 nan 0.000 0.552 121 K N 0.391 120.810 120.400 0.031 0.000 2.074 121 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 121 K C 0.889 177.504 176.600 0.025 0.000 1.048 121 K CA 2.133 58.436 56.287 0.028 0.000 0.926 121 K CB -0.432 32.081 32.500 0.022 0.000 0.713 121 K HN 0.649 nan 8.250 nan 0.000 0.444 122 D N 0.183 120.596 120.400 0.021 0.000 2.149 122 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 122 D C 1.563 177.876 176.300 0.022 0.000 0.972 122 D CA 1.146 55.156 54.000 0.017 0.000 0.835 122 D CB 0.191 40.997 40.800 0.010 0.000 0.966 122 D HN 0.308 nan 8.370 nan 0.000 0.476 123 K N -0.718 119.701 120.400 0.031 0.000 2.308 123 K HA 0.163 4.483 4.320 -0.000 0.000 0.197 123 K C 0.545 177.176 176.600 0.050 0.000 1.049 123 K CA 0.237 56.549 56.287 0.041 0.000 0.991 123 K CB 0.797 33.328 32.500 0.052 0.000 0.836 123 K HN -0.187 nan 8.250 nan 0.000 0.500 124 S N 0.974 116.706 115.700 0.052 0.000 2.512 124 S HA 0.193 4.662 4.470 -0.000 0.000 0.161 124 S C -2.271 172.357 174.600 0.047 0.000 1.383 124 S CA -1.140 57.092 58.200 0.054 0.000 1.248 124 S CB 0.600 63.844 63.200 0.073 0.000 1.488 124 S HN -0.055 nan 8.310 nan 0.000 0.382 125 P HA -0.036 nan 4.420 nan 0.000 0.216 125 P C 1.644 178.963 177.300 0.033 0.000 1.150 125 P CA 1.301 64.421 63.100 0.032 0.000 0.837 125 P CB -0.165 31.550 31.700 0.025 0.000 0.786 126 G N 0.490 109.310 108.800 0.032 0.000 2.433 126 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 126 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 126 G C 1.688 176.611 174.900 0.039 0.000 1.186 126 G CA 0.515 45.634 45.100 0.032 0.000 0.779 126 G HN 0.230 nan 8.290 nan 0.000 0.543 127 L N 0.661 121.911 121.223 0.046 0.000 2.217 127 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 127 L C 2.669 179.576 176.870 0.062 0.000 1.107 127 L CA 0.645 55.519 54.840 0.056 0.000 0.783 127 L CB -0.331 41.767 42.059 0.064 0.000 0.919 127 L HN 0.300 nan 8.230 nan 0.000 0.442 128 N N 0.740 119.476 118.700 0.060 0.000 2.104 128 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 128 N C 1.835 177.376 175.510 0.051 0.000 1.024 128 N CA 1.604 54.689 53.050 0.058 0.000 0.853 128 N CB 0.157 38.674 38.487 0.051 0.000 1.008 128 N HN 0.336 nan 8.380 nan 0.000 0.424 129 A N 0.444 123.290 122.820 0.043 0.000 1.902 129 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 129 A C 2.366 179.974 177.584 0.041 0.000 1.181 129 A CA 1.813 53.873 52.037 0.038 0.000 0.623 129 A CB -1.267 17.752 19.000 0.031 0.000 0.818 129 A HN 0.489 nan 8.150 nan 0.000 0.443 130 G N -0.250 108.576 108.800 0.044 0.000 2.408 130 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.217 130 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.217 130 G C 1.487 176.421 174.900 0.057 0.000 1.150 130 G CA 1.177 46.304 45.100 0.046 0.000 0.776 130 G HN 0.508 nan 8.290 nan 0.000 0.542 131 L N 1.884 123.147 121.223 0.066 0.000 2.027 131 L HA -0.018 4.321 4.340 -0.000 0.000 0.206 131 L C 2.923 179.837 176.870 0.073 0.000 1.074 131 L CA 2.763 57.650 54.840 0.079 0.000 0.745 131 L CB -0.609 41.501 42.059 0.086 0.000 0.898 131 L HN 0.290 nan 8.230 nan 0.000 0.433 132 S N -1.986 113.750 115.700 0.060 0.000 2.527 132 S HA 0.002 4.472 4.470 -0.000 0.000 0.222 132 S C 1.395 176.026 174.600 0.051 0.000 0.985 132 S CA 0.461 58.693 58.200 0.054 0.000 0.921 132 S CB -0.596 62.632 63.200 0.045 0.000 0.772 132 S HN 0.609 nan 8.310 nan 0.000 0.529 133 S N 0.214 115.944 115.700 0.050 0.000 2.749 133 S HA 0.709 5.179 4.470 -0.000 0.000 0.246 133 S C 0.320 174.948 174.600 0.048 0.000 1.023 133 S CA -0.236 57.991 58.200 0.045 0.000 1.012 133 S CB 0.174 63.396 63.200 0.036 0.000 0.942 133 S HN 0.639 nan 8.310 nan 0.000 0.531 134 A N 1.398 124.253 122.820 0.059 0.000 2.340 134 A HA 0.713 5.033 4.320 -0.000 0.000 0.268 134 A C 0.131 177.763 177.584 0.080 0.000 1.100 134 A CA -0.327 51.748 52.037 0.064 0.000 0.803 134 A CB 0.844 19.890 19.000 0.076 0.000 1.043 134 A HN 0.334 nan 8.150 nan 0.000 0.488 135 T N 0.900 115.500 114.554 0.077 0.000 2.937 135 T HA 0.424 4.774 4.350 -0.000 0.000 0.297 135 T C -1.114 173.657 174.700 0.119 0.000 0.991 135 T CA -0.285 61.874 62.100 0.097 0.000 0.990 135 T CB 0.205 69.113 68.868 0.066 0.000 0.991 135 T HN 0.512 nan 8.240 nan 0.000 0.440 136 Y N 4.322 124.653 120.300 0.052 0.000 2.632 136 Y HA 0.420 4.970 4.550 -0.000 0.000 0.329 136 Y C 0.255 176.181 175.900 0.044 0.000 1.174 136 Y CA 0.610 58.745 58.100 0.058 0.000 1.469 136 Y CB 0.389 38.891 38.460 0.069 0.000 1.242 136 Y HN 0.585 nan 8.280 nan 0.000 0.540 137 S N 4.248 119.720 115.700 -0.380 0.000 2.578 137 S HA 0.744 5.214 4.470 -0.000 0.000 0.301 137 S C 0.148 174.575 174.600 -0.288 0.000 1.091 137 S CA -0.272 57.803 58.200 -0.208 0.000 1.032 137 S CB 1.338 64.449 63.200 -0.148 0.000 1.064 137 S HN 1.349 nan 8.310 nan 0.000 0.508 138 G N 2.955 111.715 108.800 -0.066 0.000 2.697 138 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.240 138 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.240 138 G C -2.847 172.128 174.900 0.123 0.000 1.346 138 G CA -0.783 44.313 45.100 -0.007 0.000 0.887 138 G HN 0.604 nan 8.290 nan 0.000 0.569 139 P HA 0.463 nan 4.420 nan 0.000 0.269 139 P C 0.307 177.722 177.300 0.192 0.000 1.209 139 P CA 0.679 63.855 63.100 0.125 0.000 0.776 139 P CB 0.433 32.180 31.700 0.078 0.000 0.876 140 A N 5.503 128.387 122.820 0.108 0.000 2.573 140 A HA 0.127 4.447 4.320 -0.000 0.000 0.250 140 A C -1.582 176.021 177.584 0.031 0.000 1.049 140 A CA -0.734 51.332 52.037 0.048 0.000 0.767 140 A CB -1.438 17.558 19.000 -0.007 0.000 0.965 140 A HN 0.442 nan 8.150 nan 0.000 0.514 141 P HA 0.042 nan 4.420 nan 0.000 0.262 141 P C 0.237 177.487 177.300 -0.084 0.000 1.199 141 P CA 0.246 63.363 63.100 0.029 0.000 0.763 141 P CB 0.534 32.233 31.700 -0.001 0.000 0.790 142 R N 2.021 122.413 120.500 -0.179 0.000 2.200 142 R HA 0.043 4.382 4.340 -0.000 0.000 0.208 142 R C 0.210 176.202 176.300 -0.513 0.000 1.033 142 R CA 0.894 56.719 56.100 -0.459 0.000 1.000 142 R CB -0.026 29.824 30.300 -0.750 0.000 0.906 142 R HN 0.515 nan 8.270 nan 0.000 0.462 143 Y N -1.206 119.069 120.300 -0.042 0.000 2.468 143 Y HA 0.415 4.965 4.550 -0.000 0.000 0.342 143 Y C -0.263 175.584 175.900 -0.089 0.000 1.021 143 Y CA -1.143 56.921 58.100 -0.060 0.000 1.079 143 Y CB 1.804 40.206 38.460 -0.096 0.000 1.226 143 Y HN -0.360 nan 8.280 nan 0.000 0.460 144 V N 5.235 125.197 119.914 0.081 0.000 2.555 144 V HA 0.625 4.745 4.120 -0.000 0.000 0.302 144 V C -1.054 174.956 176.094 -0.140 0.000 1.038 144 V CA -0.730 61.519 62.300 -0.085 0.000 0.887 144 V CB 1.062 32.823 31.823 -0.103 0.000 0.991 144 V HN 0.608 nan 8.190 nan 0.000 0.434 145 I N 6.698 127.104 120.570 -0.274 0.000 2.465 145 I HA 0.552 4.722 4.170 -0.000 0.000 0.291 145 I C -0.688 175.346 176.117 -0.138 0.000 1.014 145 I CA -0.796 60.366 61.300 -0.230 0.000 1.093 145 I CB 1.674 39.422 38.000 -0.420 0.000 1.267 145 I HN 0.252 nan 8.210 nan 0.000 0.431 146 V N 6.962 126.779 119.914 -0.161 0.000 2.483 146 V HA 0.499 4.619 4.120 -0.000 0.000 0.297 146 V C -0.171 175.818 176.094 -0.176 0.000 1.027 146 V CA -0.372 61.818 62.300 -0.183 0.000 0.855 146 V CB 2.431 34.043 31.823 -0.352 0.000 0.995 146 V HN 0.512 nan 8.190 nan 0.000 0.424 147 I N 7.718 128.234 120.570 -0.089 0.000 2.411 147 I HA 0.401 4.570 4.170 -0.000 0.000 0.284 147 I C -2.502 173.564 176.117 -0.085 0.000 1.012 147 I CA -1.879 59.363 61.300 -0.096 0.000 1.119 147 I CB 2.799 40.746 38.000 -0.089 0.000 1.261 147 I HN 0.407 nan 8.210 nan 0.000 0.448 148 P HA 0.239 nan 4.420 nan 0.000 0.287 148 P C -0.784 176.540 177.300 0.039 0.000 1.281 148 P CA -0.289 62.787 63.100 -0.041 0.000 0.781 148 P CB 1.741 33.402 31.700 -0.065 0.000 0.903 149 V N 4.476 124.470 119.914 0.133 0.000 2.495 149 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 149 V C 0.267 176.514 176.094 0.256 0.000 1.031 149 V CA -0.487 61.947 62.300 0.224 0.000 0.871 149 V CB 1.877 33.878 31.823 0.296 0.000 0.988 149 V HN 0.497 nan 8.190 nan 0.000 0.432 150 K N 3.834 124.375 120.400 0.235 0.000 2.397 150 K HA 0.595 4.915 4.320 -0.000 0.000 0.253 150 K C -0.901 175.863 176.600 0.274 0.000 0.932 150 K CA -0.745 55.678 56.287 0.226 0.000 0.795 150 K CB 1.754 34.345 32.500 0.150 0.000 1.159 150 K HN 0.648 nan 8.250 nan 0.000 0.424 151 K N 2.121 122.696 120.400 0.292 0.000 2.118 151 K HA 0.215 4.535 4.320 -0.000 0.000 0.254 151 K C -0.091 176.701 176.600 0.321 0.000 0.961 151 K CA -1.073 55.296 56.287 0.138 0.000 0.876 151 K CB 0.903 33.147 32.500 -0.427 0.000 1.077 151 K HN 0.688 nan 8.250 nan 0.000 0.440 152 N N 0.501 119.364 118.700 0.272 0.000 2.379 152 N HA 0.085 4.825 4.740 -0.000 0.000 0.260 152 N C 0.655 176.412 175.510 0.411 0.000 1.254 152 N CA -0.112 53.128 53.050 0.317 0.000 0.958 152 N CB 0.377 39.015 38.487 0.252 0.000 1.208 152 N HN 0.545 nan 8.380 nan 0.000 0.532 153 A N -0.211 122.808 122.820 0.332 0.000 1.986 153 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 153 A C 1.839 179.582 177.584 0.265 0.000 1.171 153 A CA 1.312 53.538 52.037 0.315 0.000 0.640 153 A CB -0.664 18.453 19.000 0.194 0.000 0.811 153 A HN 0.756 nan 8.150 nan 0.000 0.451 154 E N -0.956 119.380 120.200 0.225 0.000 2.072 154 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 154 E C 1.844 178.426 176.600 -0.031 0.000 0.985 154 E CA 0.914 57.402 56.400 0.147 0.000 0.801 154 E CB -0.454 29.407 29.700 0.268 0.000 0.750 154 E HN 0.924 nan 8.360 nan 0.000 0.452 155 W N 0.859 121.978 121.300 -0.302 0.000 2.315 155 W HA -0.250 4.410 4.660 -0.000 0.000 0.323 155 W C 1.452 177.695 176.519 -0.460 0.000 1.233 155 W CA 1.380 58.268 57.345 -0.760 0.000 1.267 155 W CB -0.918 28.045 29.460 -0.829 0.000 1.160 155 W HN 0.100 nan 8.180 nan 0.000 0.474 156 W N 0.864 122.124 121.300 -0.066 0.000 2.468 156 W HA -0.139 4.521 4.660 -0.000 0.000 0.262 156 W C 1.946 178.368 176.519 -0.161 0.000 1.241 156 W CA 1.027 58.306 57.345 -0.110 0.000 1.232 156 W CB -0.836 28.693 29.460 0.115 0.000 1.124 156 W HN -0.020 nan 8.180 nan 0.000 0.597 157 N N -0.456 118.260 118.700 0.028 0.000 2.424 157 N HA 0.044 4.784 4.740 -0.000 0.000 0.178 157 N C 0.782 176.227 175.510 -0.107 0.000 1.060 157 N CA 0.335 53.381 53.050 -0.007 0.000 0.901 157 N CB -0.081 38.424 38.487 0.029 0.000 0.979 157 N HN -0.060 nan 8.380 nan 0.000 0.451 158 M N 0.502 119.948 119.600 -0.256 0.000 2.245 158 M HA 0.001 4.481 4.480 -0.000 0.000 0.312 158 M C 0.755 176.911 176.300 -0.240 0.000 1.070 158 M CA 0.050 55.169 55.300 -0.303 0.000 1.162 158 M CB 0.351 32.628 32.600 -0.538 0.000 1.448 158 M HN 0.109 nan 8.290 nan 0.000 0.446 159 S N 0.978 116.570 115.700 -0.181 0.000 2.592 159 S HA 0.224 4.694 4.470 -0.000 0.000 0.271 159 S C -2.068 172.455 174.600 -0.129 0.000 1.326 159 S CA -1.289 56.841 58.200 -0.116 0.000 1.024 159 S CB 0.710 63.863 63.200 -0.078 0.000 0.921 159 S HN 0.424 nan 8.310 nan 0.000 0.527 160 P HA -0.124 nan 4.420 nan 0.000 0.218 160 P C 0.903 178.206 177.300 0.006 0.000 1.146 160 P CA 1.318 64.423 63.100 0.008 0.000 0.820 160 P CB 0.018 31.735 31.700 0.028 0.000 0.778 161 E N -0.368 119.814 120.200 -0.030 0.000 2.072 161 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 161 E C 1.964 178.520 176.600 -0.073 0.000 0.985 161 E CA 1.124 57.506 56.400 -0.029 0.000 0.801 161 E CB -0.625 29.059 29.700 -0.026 0.000 0.750 161 E HN 0.396 nan 8.360 nan 0.000 0.452 162 E N 0.262 120.385 120.200 -0.127 0.000 2.072 162 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 162 E C 2.111 178.553 176.600 -0.263 0.000 0.985 162 E CA 0.784 57.081 56.400 -0.172 0.000 0.801 162 E CB 0.000 29.581 29.700 -0.200 0.000 0.750 162 E HN 0.129 nan 8.360 nan 0.000 0.452 163 R N 0.293 120.562 120.500 -0.386 0.000 2.073 163 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 163 R C 2.530 178.572 176.300 -0.430 0.000 1.120 163 R CA 0.786 56.506 56.100 -0.632 0.000 0.967 163 R CB -0.393 29.409 30.300 -0.831 0.000 0.862 163 R HN 0.139 nan 8.270 nan 0.000 0.436 164 L N 1.901 123.014 121.223 -0.183 0.000 2.046 164 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 164 L C 2.273 179.099 176.870 -0.074 0.000 1.077 164 L CA 1.889 56.698 54.840 -0.051 0.000 0.747 164 L CB -0.449 41.702 42.059 0.154 0.000 0.896 164 L HN -0.007 nan 8.230 nan 0.000 0.432 165 K N -0.869 119.494 120.400 -0.061 0.000 2.097 165 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 165 K C 1.873 178.457 176.600 -0.026 0.000 1.049 165 K CA 1.522 57.790 56.287 -0.031 0.000 0.933 165 K CB -0.066 32.417 32.500 -0.028 0.000 0.717 165 K HN 0.384 nan 8.250 nan 0.000 0.442 166 E N 0.523 120.694 120.200 -0.049 0.000 2.072 166 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 166 E C 1.988 178.599 176.600 0.019 0.000 0.985 166 E CA 1.018 57.432 56.400 0.023 0.000 0.801 166 E CB -0.165 29.610 29.700 0.125 0.000 0.750 166 E HN 0.355 nan 8.360 nan 0.000 0.452 167 M N 0.647 120.193 119.600 -0.090 0.000 2.279 167 M HA -0.082 4.397 4.480 -0.000 0.000 0.264 167 M C 1.835 178.151 176.300 0.027 0.000 1.062 167 M CA 1.092 56.326 55.300 -0.111 0.000 1.099 167 M CB -0.882 31.495 32.600 -0.372 0.000 1.394 167 M HN 0.128 nan 8.290 nan 0.000 0.426 168 E N -0.173 120.041 120.200 0.023 0.000 2.077 168 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 168 E C 2.157 178.797 176.600 0.066 0.000 0.989 168 E CA 1.164 57.597 56.400 0.055 0.000 0.800 168 E CB 0.002 29.727 29.700 0.041 0.000 0.746 168 E HN 0.263 nan 8.360 nan 0.000 0.452 169 V N 0.656 120.604 119.914 0.057 0.000 2.307 169 V HA -0.283 3.836 4.120 -0.000 0.000 0.245 169 V C 2.195 178.334 176.094 0.075 0.000 1.045 169 V CA 2.249 64.581 62.300 0.053 0.000 1.024 169 V CB -0.681 31.165 31.823 0.039 0.000 0.651 169 V HN 0.357 nan 8.190 nan 0.000 0.449 170 H N 0.911 119.977 119.070 -0.007 0.000 2.292 170 H HA -0.239 4.317 4.556 -0.000 0.000 0.292 170 H C 2.269 177.607 175.328 0.018 0.000 1.100 170 H CA 2.664 58.710 56.048 -0.004 0.000 1.238 170 H CB -0.219 29.530 29.762 -0.022 0.000 1.355 170 H HN 0.413 nan 8.280 nan 0.000 0.484 171 T N -0.812 113.857 114.554 0.191 0.000 2.985 171 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 171 T C 1.871 176.615 174.700 0.074 0.000 1.076 171 T CA 1.298 63.487 62.100 0.148 0.000 1.135 171 T CB -0.247 68.719 68.868 0.164 0.000 0.890 171 T HN 0.479 nan 8.240 nan 0.000 0.480 172 T N 2.555 117.142 114.554 0.054 0.000 2.708 172 T HA -0.052 4.297 4.350 -0.000 0.000 0.266 172 T C -0.313 174.409 174.700 0.036 0.000 1.037 172 T CA 1.045 63.169 62.100 0.041 0.000 1.146 172 T CB -1.113 67.774 68.868 0.032 0.000 0.865 172 T HN 0.424 nan 8.240 nan 0.000 0.435 173 P HA 0.119 nan 4.420 nan 0.000 0.251 173 P C 1.191 178.560 177.300 0.116 0.000 1.223 173 P CA 0.823 63.954 63.100 0.052 0.000 0.796 173 P CB -0.185 31.532 31.700 0.027 0.000 1.068 174 T N -3.200 111.395 114.554 0.067 0.000 3.044 174 T HA 0.113 4.463 4.350 -0.000 0.000 0.255 174 T C 1.955 176.764 174.700 0.182 0.000 1.073 174 T CA 0.044 62.209 62.100 0.107 0.000 1.125 174 T CB -1.031 67.788 68.868 -0.081 0.000 0.908 174 T HN -0.055 nan 8.240 nan 0.000 0.480 175 L N 1.402 122.696 121.223 0.119 0.000 2.043 175 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 175 L C 3.243 180.161 176.870 0.080 0.000 1.075 175 L CA 1.508 56.409 54.840 0.103 0.000 0.752 175 L CB -0.783 41.319 42.059 0.072 0.000 0.891 175 L HN 0.402 nan 8.230 nan 0.000 0.432 176 A N -1.123 121.717 122.820 0.033 0.000 2.076 176 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 176 A C 1.785 179.247 177.584 -0.203 0.000 1.160 176 A CA 1.309 53.281 52.037 -0.108 0.000 0.653 176 A CB -0.734 18.143 19.000 -0.205 0.000 0.801 176 A HN 0.479 nan 8.150 nan 0.000 0.455 177 Y N -0.674 119.628 120.300 0.003 0.000 2.490 177 Y HA 0.214 4.763 4.550 -0.000 0.000 0.281 177 Y C 1.565 177.499 175.900 0.058 0.000 1.174 177 Y CA 0.160 58.268 58.100 0.013 0.000 1.295 177 Y CB -0.102 38.353 38.460 -0.008 0.000 1.062 177 Y HN 0.195 nan 8.280 nan 0.000 0.522 178 L N -0.300 121.019 121.223 0.161 0.000 2.622 178 L HA -0.080 4.260 4.340 -0.000 0.000 0.233 178 L C 1.981 178.917 176.870 0.110 0.000 1.156 178 L CA 0.413 55.357 54.840 0.174 0.000 0.866 178 L CB -0.260 41.891 42.059 0.154 0.000 0.980 178 L HN 0.247 nan 8.230 nan 0.000 0.448 179 V N -4.738 115.169 119.914 -0.011 0.000 3.235 179 V HA 0.121 4.241 4.120 -0.000 0.000 0.259 179 V C 1.629 177.499 176.094 -0.372 0.000 1.133 179 V CA 0.997 63.201 62.300 -0.160 0.000 1.128 179 V CB -0.102 31.637 31.823 -0.140 0.000 0.757 179 V HN 0.333 nan 8.190 nan 0.000 0.469 180 N N -0.070 118.542 118.700 -0.146 0.000 2.516 180 N HA 0.269 5.009 4.740 -0.000 0.000 0.197 180 N C 0.126 175.758 175.510 0.203 0.000 1.064 180 N CA 0.782 53.796 53.050 -0.059 0.000 0.866 180 N CB 1.381 39.929 38.487 0.102 0.000 1.255 180 N HN 0.405 nan 8.380 nan 0.000 0.447 181 V N 1.110 121.235 119.914 0.353 0.000 2.735 181 V HA 0.420 4.540 4.120 -0.000 0.000 0.310 181 V C -0.447 175.941 176.094 0.490 0.000 1.061 181 V CA -0.882 61.692 62.300 0.458 0.000 0.913 181 V CB 2.575 34.657 31.823 0.431 0.000 1.005 181 V HN -0.093 nan 8.190 nan 0.000 0.428 182 K N 3.318 123.971 120.400 0.420 0.000 2.207 182 K HA 0.769 5.089 4.320 -0.000 0.000 0.255 182 K C -0.586 176.190 176.600 0.293 0.000 0.941 182 K CA -0.808 55.657 56.287 0.296 0.000 0.825 182 K CB 2.011 34.577 32.500 0.111 0.000 1.119 182 K HN 0.823 nan 8.250 nan 0.000 0.430 183 R N 1.209 121.835 120.500 0.209 0.000 2.628 183 R HA 0.501 4.840 4.340 -0.000 0.000 0.288 183 R C -1.329 174.952 176.300 -0.032 0.000 0.980 183 R CA -1.127 54.990 56.100 0.028 0.000 0.891 183 R CB 1.831 32.270 30.300 0.232 0.000 1.188 183 R HN 0.326 nan 8.270 nan 0.000 0.450 184 K N 2.605 122.915 120.400 -0.149 0.000 2.427 184 K HA 0.414 4.734 4.320 -0.000 0.000 0.252 184 K C -1.764 174.713 176.600 -0.206 0.000 0.931 184 K CA -1.046 55.163 56.287 -0.130 0.000 0.793 184 K CB 1.891 34.325 32.500 -0.110 0.000 1.211 184 K HN 0.537 nan 8.250 nan 0.000 0.426 185 L N 5.026 126.104 121.223 -0.242 0.000 2.294 185 L HA 0.457 4.796 4.340 -0.000 0.000 0.283 185 L C -1.758 174.989 176.870 -0.204 0.000 1.015 185 L CA -0.187 54.558 54.840 -0.159 0.000 0.831 185 L CB 0.486 42.496 42.059 -0.081 0.000 1.217 185 L HN 0.566 nan 8.230 nan 0.000 0.420 186 Y N 2.977 123.343 120.300 0.109 0.000 2.453 186 Y HA 0.571 5.120 4.550 -0.000 0.000 0.326 186 Y C -0.235 175.767 175.900 0.170 0.000 1.186 186 Y CA -0.438 57.776 58.100 0.190 0.000 1.200 186 Y CB 1.228 39.808 38.460 0.200 0.000 1.247 186 Y HN 0.530 nan 8.280 nan 0.000 0.482 187 H N -0.850 118.437 119.070 0.362 0.000 2.489 187 H HA 0.465 5.020 4.556 -0.000 0.000 0.343 187 H C -0.274 175.132 175.328 0.129 0.000 1.086 187 H CA -0.488 55.725 56.048 0.274 0.000 1.198 187 H CB 1.967 31.873 29.762 0.242 0.000 1.490 187 H HN 0.631 nan 8.280 nan 0.000 0.504 188 S N 0.421 116.157 115.700 0.060 0.000 2.648 188 S HA 0.031 4.501 4.470 -0.000 0.000 0.270 188 S C 0.058 174.630 174.600 -0.047 0.000 1.080 188 S CA -0.245 57.967 58.200 0.021 0.000 1.159 188 S CB 0.548 63.749 63.200 0.001 0.000 1.091 188 S HN 0.668 nan 8.310 nan 0.000 0.605 189 T N 2.517 116.985 114.554 -0.143 0.000 2.765 189 T HA 0.341 4.691 4.350 -0.000 0.000 0.275 189 T C 1.441 176.082 174.700 -0.099 0.000 1.007 189 T CA 1.199 63.201 62.100 -0.163 0.000 1.175 189 T CB 0.068 68.763 68.868 -0.287 0.000 0.993 189 T HN 0.635 nan 8.240 nan 0.000 0.510 190 G N 2.395 111.148 108.800 -0.077 0.000 2.320 190 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.242 190 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.242 190 G C 0.790 175.683 174.900 -0.012 0.000 1.033 190 G CA 0.345 45.417 45.100 -0.046 0.000 0.620 190 G HN 0.641 nan 8.290 nan 0.000 0.517 191 L N -0.524 120.704 121.223 0.007 0.000 2.357 191 L HA 0.453 4.793 4.340 -0.000 0.000 0.211 191 L C 0.924 177.808 176.870 0.023 0.000 1.075 191 L CA 0.839 55.701 54.840 0.036 0.000 0.830 191 L CB 0.198 42.311 42.059 0.090 0.000 0.996 191 L HN 0.248 nan 8.230 nan 0.000 0.467 192 D N -2.170 118.235 120.400 0.009 0.000 2.643 192 D HA 0.140 4.780 4.640 -0.000 0.000 0.283 192 D C -1.029 175.264 176.300 -0.013 0.000 1.242 192 D CA -0.569 53.432 54.000 0.001 0.000 0.863 192 D CB 1.384 42.191 40.800 0.012 0.000 1.382 192 D HN -0.170 nan 8.370 nan 0.000 0.444 193 D N 0.738 121.131 120.400 -0.011 0.000 2.982 193 D HA 0.169 4.809 4.640 -0.000 0.000 0.238 193 D C -0.343 175.954 176.300 -0.006 0.000 1.168 193 D CA 0.736 54.731 54.000 -0.009 0.000 0.947 193 D CB -0.092 40.705 40.800 -0.005 0.000 1.147 193 D HN 0.135 nan 8.370 nan 0.000 0.450 194 T N -1.088 113.454 114.554 -0.020 0.000 2.907 194 T HA 0.020 4.370 4.350 -0.000 0.000 0.344 194 T C -0.118 174.525 174.700 -0.096 0.000 1.675 194 T CA -0.645 61.442 62.100 -0.021 0.000 1.076 194 T CB 1.649 70.510 68.868 -0.011 0.000 1.483 194 T HN -0.236 nan 8.240 nan 0.000 0.487 195 D N 1.052 121.356 120.400 -0.159 0.000 2.194 195 D HA 0.236 4.876 4.640 -0.000 0.000 0.204 195 D C -0.014 175.644 176.300 -1.069 0.000 0.964 195 D CA 1.321 54.988 54.000 -0.555 0.000 0.846 195 D CB 0.159 40.682 40.800 -0.461 0.000 0.962 195 D HN 0.434 nan 8.370 nan 0.000 0.490 196 F N -0.535 119.466 119.950 0.086 0.000 2.628 196 F HA 0.424 4.951 4.527 -0.000 0.000 0.309 196 F C -0.498 175.305 175.800 0.005 0.000 1.108 196 F CA -0.958 57.054 58.000 0.020 0.000 0.971 196 F CB 1.410 40.399 39.000 -0.018 0.000 1.279 196 F HN -0.393 nan 8.300 nan 0.000 0.441 197 I N 2.024 122.706 120.570 0.186 0.000 2.362 197 I HA 0.516 4.686 4.170 -0.000 0.000 0.289 197 I C -0.234 175.936 176.117 0.089 0.000 0.994 197 I CA -0.471 60.840 61.300 0.018 0.000 1.158 197 I CB 2.005 39.898 38.000 -0.179 0.000 1.315 197 I HN 0.688 nan 8.210 nan 0.000 0.451 198 T N 2.706 117.266 114.554 0.010 0.000 2.856 198 T HA 0.574 4.924 4.350 -0.000 0.000 0.283 198 T C -1.035 173.602 174.700 -0.106 0.000 1.008 198 T CA -0.752 61.339 62.100 -0.016 0.000 0.997 198 T CB 1.638 70.585 68.868 0.132 0.000 0.992 198 T HN 0.446 nan 8.240 nan 0.000 0.454 199 Y N 2.422 122.424 120.300 -0.497 0.000 2.406 199 Y HA 0.668 5.218 4.550 -0.000 0.000 0.340 199 Y C -2.235 173.217 175.900 -0.748 0.000 0.975 199 Y CA -1.745 56.157 58.100 -0.329 0.000 1.056 199 Y CB 1.471 39.990 38.460 0.097 0.000 1.210 199 Y HN 0.740 nan 8.280 nan 0.000 0.448 200 F N 3.524 123.173 119.950 -0.503 0.000 2.569 200 F HA 0.491 5.017 4.527 -0.000 0.000 0.312 200 F C -0.646 174.853 175.800 -0.502 0.000 1.109 200 F CA -0.894 56.909 58.000 -0.328 0.000 0.919 200 F CB 2.219 41.162 39.000 -0.095 0.000 1.211 200 F HN 0.406 nan 8.300 nan 0.000 0.446 201 E N 1.078 121.239 120.200 -0.066 0.000 2.187 201 E HA 0.647 4.997 4.350 -0.000 0.000 0.268 201 E C -0.794 175.859 176.600 0.089 0.000 0.896 201 E CA -0.753 55.622 56.400 -0.042 0.000 0.766 201 E CB 2.610 32.309 29.700 -0.002 0.000 1.142 201 E HN 0.570 nan 8.360 nan 0.000 0.408 202 T N 0.737 115.343 114.554 0.088 0.000 2.802 202 T HA 0.164 4.514 4.350 -0.000 0.000 0.311 202 T C -0.910 173.938 174.700 0.247 0.000 1.405 202 T CA -0.475 61.748 62.100 0.206 0.000 1.016 202 T CB 1.643 70.618 68.868 0.178 0.000 1.352 202 T HN 0.406 nan 8.240 nan 0.000 0.498 203 D N 0.286 120.848 120.400 0.270 0.000 2.417 203 D HA 0.233 4.873 4.640 -0.000 0.000 0.207 203 D C -0.325 176.133 176.300 0.263 0.000 1.075 203 D CA 0.034 54.199 54.000 0.274 0.000 0.851 203 D CB 0.487 41.397 40.800 0.183 0.000 0.976 203 D HN 0.385 nan 8.370 nan 0.000 0.505 204 D N 0.755 121.268 120.400 0.187 0.000 2.458 204 D HA 0.127 4.766 4.640 -0.000 0.000 0.258 204 D C 1.365 177.721 176.300 0.094 0.000 1.134 204 D CA -0.234 53.841 54.000 0.125 0.000 0.915 204 D CB 0.673 41.540 40.800 0.111 0.000 1.028 204 D HN 0.121 nan 8.370 nan 0.000 0.508 205 L N 1.397 122.613 121.223 -0.013 0.000 2.083 205 L HA -0.154 4.185 4.340 -0.000 0.000 0.209 205 L C 2.185 179.067 176.870 0.020 0.000 1.083 205 L CA 1.050 55.848 54.840 -0.070 0.000 0.752 205 L CB -0.329 41.557 42.059 -0.289 0.000 0.899 205 L HN 0.308 nan 8.230 nan 0.000 0.433 206 T N -0.063 114.498 114.554 0.012 0.000 2.746 206 T HA -0.181 4.168 4.350 -0.000 0.000 0.267 206 T C 2.051 176.781 174.700 0.050 0.000 1.039 206 T CA 1.307 63.418 62.100 0.019 0.000 1.142 206 T CB -0.258 68.620 68.868 0.016 0.000 0.866 206 T HN 0.459 nan 8.240 nan 0.000 0.444 207 A N 1.115 123.995 122.820 0.101 0.000 1.877 207 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 207 A C 2.013 179.646 177.584 0.081 0.000 1.186 207 A CA 1.271 53.416 52.037 0.181 0.000 0.620 207 A CB -1.062 18.086 19.000 0.247 0.000 0.822 207 A HN 0.433 nan 8.150 nan 0.000 0.443 208 F N 1.535 121.434 119.950 -0.084 0.000 2.126 208 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 208 F C 2.198 177.833 175.800 -0.274 0.000 1.096 208 F CA 1.938 59.810 58.000 -0.214 0.000 1.255 208 F CB -0.358 38.524 39.000 -0.197 0.000 0.997 208 F HN 0.436 nan 8.300 nan 0.000 0.479 209 N N 0.142 118.782 118.700 -0.100 0.000 2.043 209 N HA -0.255 4.485 4.740 -0.000 0.000 0.193 209 N C 1.616 176.979 175.510 -0.244 0.000 1.037 209 N CA 1.675 54.623 53.050 -0.169 0.000 0.851 209 N CB -0.330 38.115 38.487 -0.070 0.000 1.027 209 N HN 0.289 nan 8.380 nan 0.000 0.422 210 N N 1.300 119.893 118.700 -0.179 0.000 2.166 210 N HA -0.151 4.588 4.740 -0.000 0.000 0.186 210 N C 1.859 177.132 175.510 -0.395 0.000 1.019 210 N CA 0.546 53.500 53.050 -0.160 0.000 0.856 210 N CB -0.624 37.876 38.487 0.022 0.000 0.993 210 N HN 0.313 nan 8.380 nan 0.000 0.426 211 L N 0.974 121.721 121.223 -0.794 0.000 1.990 211 L HA -0.097 4.243 4.340 -0.000 0.000 0.213 211 L C 2.100 178.513 176.870 -0.761 0.000 1.072 211 L CA 1.687 55.811 54.840 -1.193 0.000 0.755 211 L CB -0.640 40.610 42.059 -1.348 0.000 0.889 211 L HN 0.069 nan 8.230 nan 0.000 0.432 212 M N -1.052 118.098 119.600 -0.751 0.000 2.159 212 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 212 M C 2.390 178.560 176.300 -0.217 0.000 1.063 212 M CA 1.648 56.632 55.300 -0.527 0.000 1.110 212 M CB -0.922 31.304 32.600 -0.623 0.000 1.374 212 M HN 0.366 nan 8.290 nan 0.000 0.411 213 L N -0.871 120.225 121.223 -0.211 0.000 2.083 213 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 213 L C 2.574 179.391 176.870 -0.088 0.000 1.083 213 L CA 0.836 55.619 54.840 -0.095 0.000 0.752 213 L CB -0.615 41.392 42.059 -0.087 0.000 0.899 213 L HN 0.241 nan 8.230 nan 0.000 0.433 214 S N -0.176 115.434 115.700 -0.150 0.000 2.374 214 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 214 S C 1.803 176.341 174.600 -0.103 0.000 1.037 214 S CA 1.303 59.432 58.200 -0.119 0.000 1.024 214 S CB -0.197 62.906 63.200 -0.160 0.000 0.861 214 S HN 0.182 nan 8.310 nan 0.000 0.456 215 L N 0.942 122.097 121.223 -0.115 0.000 2.240 215 L HA 0.232 4.572 4.340 -0.000 0.000 0.211 215 L C 2.349 179.222 176.870 0.006 0.000 1.106 215 L CA 1.028 55.838 54.840 -0.050 0.000 0.793 215 L CB -1.314 40.733 42.059 -0.019 0.000 0.927 215 L HN 0.281 nan 8.230 nan 0.000 0.446 216 A N -1.551 121.296 122.820 0.044 0.000 2.119 216 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 216 A C 2.030 179.549 177.584 -0.110 0.000 1.153 216 A CA 0.921 52.925 52.037 -0.056 0.000 0.692 216 A CB -0.273 18.782 19.000 0.091 0.000 0.799 216 A HN 0.530 nan 8.150 nan 0.000 0.458 217 Q N -0.417 119.339 119.800 -0.074 0.000 2.319 217 Q HA 0.170 4.510 4.340 -0.000 0.000 0.202 217 Q C 0.315 176.271 176.000 -0.073 0.000 0.896 217 Q CA 0.215 55.975 55.803 -0.071 0.000 0.942 217 Q CB 0.486 29.193 28.738 -0.051 0.000 1.083 217 Q HN 0.636 nan 8.270 nan 0.000 0.510 218 V N -2.580 117.287 119.914 -0.079 0.000 2.966 218 V HA 0.294 4.414 4.120 -0.000 0.000 0.317 218 V C 1.023 177.064 176.094 -0.088 0.000 1.070 218 V CA -0.863 61.400 62.300 -0.061 0.000 1.008 218 V CB 1.812 33.616 31.823 -0.032 0.000 1.070 218 V HN -0.048 nan 8.190 nan 0.000 0.457 219 K N 0.538 120.909 120.400 -0.049 0.000 2.074 219 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 219 K C 2.008 178.588 176.600 -0.033 0.000 1.048 219 K CA 2.334 58.594 56.287 -0.045 0.000 0.926 219 K CB -0.284 32.251 32.500 0.057 0.000 0.713 219 K HN 0.973 nan 8.250 nan 0.000 0.444 220 E N 0.616 120.845 120.200 0.048 0.000 2.169 220 E HA -0.324 4.026 4.350 -0.000 0.000 0.202 220 E C 1.726 178.101 176.600 -0.375 0.000 1.016 220 E CA 1.648 58.047 56.400 -0.003 0.000 0.817 220 E CB -0.283 29.352 29.700 -0.108 0.000 0.736 220 E HN 0.464 nan 8.360 nan 0.000 0.462 221 N N 0.098 118.541 118.700 -0.429 0.000 2.364 221 N HA -0.142 4.597 4.740 -0.000 0.000 0.183 221 N C 1.459 176.620 175.510 -0.583 0.000 1.022 221 N CA 0.563 53.254 53.050 -0.600 0.000 0.883 221 N CB 0.050 38.261 38.487 -0.460 0.000 0.965 221 N HN 0.120 nan 8.380 nan 0.000 0.438 222 K N -0.602 119.444 120.400 -0.590 0.000 2.442 222 K HA -0.068 4.252 4.320 -0.000 0.000 0.198 222 K C 0.466 176.601 176.600 -0.775 0.000 1.042 222 K CA 0.800 56.671 56.287 -0.694 0.000 0.958 222 K CB 0.098 32.082 32.500 -0.860 0.000 0.766 222 K HN 0.242 nan 8.250 nan 0.000 0.474 223 F N -0.840 118.890 119.950 -0.366 0.000 2.678 223 F HA 0.112 4.638 4.527 -0.000 0.000 0.305 223 F C 0.452 176.079 175.800 -0.289 0.000 1.090 223 F CA -0.594 57.237 58.000 -0.281 0.000 1.272 223 F CB 0.347 39.192 39.000 -0.259 0.000 1.060 223 F HN -0.061 nan 8.300 nan 0.000 0.576 224 H N 1.143 120.128 119.070 -0.141 0.000 2.767 224 H HA 0.172 4.728 4.556 -0.000 0.000 0.316 224 H C 1.207 176.507 175.328 -0.045 0.000 1.059 224 H CA 0.128 56.090 56.048 -0.143 0.000 1.461 224 H CB 1.757 31.299 29.762 -0.367 0.000 1.475 224 H HN 0.109 nan 8.280 nan 0.000 0.531 225 V N 1.285 121.298 119.914 0.166 0.000 3.621 225 V HA 0.319 4.439 4.120 -0.000 0.000 0.263 225 V C 0.856 177.027 176.094 0.129 0.000 1.272 225 V CA 0.247 62.622 62.300 0.124 0.000 1.080 225 V CB 0.404 32.298 31.823 0.119 0.000 0.816 225 V HN 0.450 nan 8.190 nan 0.000 0.451 226 R N -0.617 119.979 120.500 0.161 0.000 2.574 226 R HA 0.412 4.752 4.340 -0.000 0.000 0.288 226 R C -2.252 174.177 176.300 0.216 0.000 1.004 226 R CA -0.535 55.656 56.100 0.151 0.000 0.895 226 R CB 2.032 32.397 30.300 0.109 0.000 1.191 226 R HN 0.374 nan 8.270 nan 0.000 0.444 227 W N 5.263 126.516 121.300 -0.079 0.000 1.375 227 W HA 0.398 5.057 4.660 -0.000 0.000 0.310 227 W C -0.349 176.102 176.519 -0.113 0.000 0.887 227 W CA 0.519 57.759 57.345 -0.174 0.000 1.672 227 W CB 0.624 29.928 29.460 -0.260 0.000 1.824 227 W HN 0.983 nan 8.180 nan 0.000 0.448 228 G N 0.392 109.148 108.800 -0.074 0.000 2.295 228 G HA2 0.126 4.085 3.960 -0.000 0.000 0.195 228 G HA3 0.126 4.085 3.960 -0.000 0.000 0.195 228 G C 0.180 175.054 174.900 -0.045 0.000 1.269 228 G CA -0.184 44.848 45.100 -0.112 0.000 1.170 228 G HN 0.702 nan 8.290 nan 0.000 0.511 229 S N 0.822 116.499 115.700 -0.038 0.000 3.484 229 S HA -0.091 4.378 4.470 -0.000 0.000 0.384 229 S C -2.087 172.497 174.600 -0.028 0.000 0.932 229 S CA 1.383 59.573 58.200 -0.018 0.000 1.293 229 S CB -1.342 61.865 63.200 0.011 0.000 0.919 229 S HN 0.937 nan 8.310 nan 0.000 0.540 230 P HA 0.492 nan 4.420 nan 0.000 0.293 230 P C -0.470 176.766 177.300 -0.106 0.000 1.291 230 P CA -0.526 62.533 63.100 -0.068 0.000 0.867 230 P CB 0.961 32.619 31.700 -0.070 0.000 1.074 231 T N 1.610 116.100 114.554 -0.108 0.000 2.761 231 T HA 0.343 4.693 4.350 -0.000 0.000 0.296 231 T C 0.039 174.661 174.700 -0.130 0.000 0.934 231 T CA 0.137 62.156 62.100 -0.135 0.000 1.091 231 T CB -0.355 68.428 68.868 -0.142 0.000 0.896 231 T HN 0.280 nan 8.240 nan 0.000 0.515 232 T N 4.839 119.294 114.554 -0.165 0.000 2.893 232 T HA 0.418 4.768 4.350 -0.000 0.000 0.324 232 T C -0.582 174.041 174.700 -0.129 0.000 1.082 232 T CA -0.686 61.309 62.100 -0.176 0.000 0.983 232 T CB 0.348 69.013 68.868 -0.340 0.000 1.005 232 T HN 0.352 nan 8.240 nan 0.000 0.475 233 L N 3.436 124.619 121.223 -0.067 0.000 2.305 233 L HA 0.901 5.240 4.340 -0.000 0.000 0.284 233 L C 0.046 176.957 176.870 0.069 0.000 1.013 233 L CA 0.064 54.880 54.840 -0.041 0.000 0.819 233 L CB 0.694 42.693 42.059 -0.100 0.000 1.227 233 L HN 0.656 nan 8.230 nan 0.000 0.417 234 G N 2.148 111.045 108.800 0.162 0.000 3.058 234 G HA2 0.562 4.521 3.960 -0.000 0.000 0.282 234 G HA3 0.562 4.521 3.960 -0.000 0.000 0.282 234 G C -1.308 173.745 174.900 0.255 0.000 1.248 234 G CA -0.441 44.801 45.100 0.237 0.000 0.822 234 G HN 0.544 nan 8.290 nan 0.000 0.579 235 T N 0.252 114.948 114.554 0.238 0.000 2.861 235 T HA 0.552 4.902 4.350 -0.000 0.000 0.287 235 T C -0.401 174.364 174.700 0.109 0.000 1.003 235 T CA -0.292 61.893 62.100 0.142 0.000 0.977 235 T CB 0.863 69.825 68.868 0.157 0.000 0.996 235 T HN 0.338 nan 8.240 nan 0.000 0.448 236 I N 5.779 126.294 120.570 -0.092 0.000 2.416 236 I HA 0.379 4.549 4.170 -0.000 0.000 0.288 236 I C 0.421 176.218 176.117 -0.534 0.000 1.051 236 I CA -0.226 60.981 61.300 -0.154 0.000 1.375 236 I CB 0.341 38.292 38.000 -0.083 0.000 1.407 236 I HN 0.550 nan 8.210 nan 0.000 0.516 237 H N 2.715 121.678 119.070 -0.179 0.000 2.990 237 H HA 0.239 4.795 4.556 -0.000 0.000 0.336 237 H C -0.613 174.581 175.328 -0.224 0.000 1.306 237 H CA -0.878 55.067 56.048 -0.172 0.000 1.118 237 H CB 1.853 31.527 29.762 -0.147 0.000 1.856 237 H HN 0.551 nan 8.280 nan 0.000 0.538 238 S N 1.507 117.192 115.700 -0.025 0.000 2.560 238 S HA 0.026 4.496 4.470 -0.000 0.000 0.284 238 S C -1.710 172.816 174.600 -0.124 0.000 1.327 238 S CA -0.875 57.273 58.200 -0.087 0.000 1.055 238 S CB 1.163 64.331 63.200 -0.055 0.000 0.868 238 S HN 0.389 nan 8.310 nan 0.000 0.506 239 P HA -0.237 nan 4.420 nan 0.000 0.216 239 P C 1.373 178.588 177.300 -0.141 0.000 1.157 239 P CA 1.999 64.992 63.100 -0.178 0.000 0.880 239 P CB -0.143 31.494 31.700 -0.105 0.000 0.791 240 E N -0.124 120.023 120.200 -0.088 0.000 2.051 240 E HA -0.212 4.137 4.350 -0.000 0.000 0.192 240 E C 1.617 178.159 176.600 -0.097 0.000 0.991 240 E CA 1.329 57.685 56.400 -0.072 0.000 0.799 240 E CB -1.153 28.523 29.700 -0.040 0.000 0.748 240 E HN 0.141 nan 8.360 nan 0.000 0.449 241 D N 0.860 121.200 120.400 -0.100 0.000 2.149 241 D HA -0.128 4.511 4.640 -0.000 0.000 0.198 241 D C 2.137 178.306 176.300 -0.218 0.000 0.990 241 D CA 1.132 55.051 54.000 -0.135 0.000 0.839 241 D CB -0.243 40.498 40.800 -0.099 0.000 0.948 241 D HN 0.109 nan 8.370 nan 0.000 0.460 242 V N 1.480 121.259 119.914 -0.226 0.000 2.255 242 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 242 V C 2.435 178.375 176.094 -0.257 0.000 1.051 242 V CA 1.173 63.316 62.300 -0.263 0.000 1.018 242 V CB -0.361 31.291 31.823 -0.285 0.000 0.641 242 V HN 0.198 nan 8.190 nan 0.000 0.445 243 I N -0.275 120.146 120.570 -0.249 0.000 2.286 243 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 243 I C 2.420 178.471 176.117 -0.111 0.000 1.115 243 I CA 1.549 62.714 61.300 -0.225 0.000 1.392 243 I CB -1.312 36.581 38.000 -0.178 0.000 1.065 243 I HN 0.372 nan 8.210 nan 0.000 0.418 244 K N 0.911 121.255 120.400 -0.093 0.000 2.160 244 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 244 K C 2.049 178.622 176.600 -0.046 0.000 1.047 244 K CA 1.648 57.904 56.287 -0.053 0.000 0.930 244 K CB -0.074 32.388 32.500 -0.064 0.000 0.720 244 K HN 0.347 nan 8.250 nan 0.000 0.450 245 A N 0.383 123.146 122.820 -0.094 0.000 2.123 245 A HA 0.041 4.361 4.320 -0.000 0.000 0.214 245 A C 1.835 179.405 177.584 -0.022 0.000 1.152 245 A CA 0.528 52.517 52.037 -0.080 0.000 0.728 245 A CB -0.099 18.808 19.000 -0.155 0.000 0.814 245 A HN 0.135 nan 8.150 nan 0.000 0.464 246 L N -1.137 120.069 121.223 -0.028 0.000 2.270 246 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 246 L C 2.915 179.946 176.870 0.269 0.000 1.104 246 L CA 0.565 55.421 54.840 0.027 0.000 0.804 246 L CB -0.543 41.407 42.059 -0.182 0.000 0.937 246 L HN 0.392 nan 8.230 nan 0.000 0.450 247 A N 1.047 124.010 122.820 0.238 0.000 1.842 247 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 247 A C 1.021 178.721 177.584 0.193 0.000 1.206 247 A CA 2.048 54.261 52.037 0.293 0.000 0.630 247 A CB -0.805 18.271 19.000 0.127 0.000 0.839 247 A HN 0.529 nan 8.150 nan 0.000 0.447 248 D N 0.000 120.461 120.400 0.101 0.000 6.856 248 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 248 D CA 0.000 54.031 54.000 0.052 0.000 0.868 248 D CB 0.000 40.811 40.800 0.019 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683