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 1tfh_1_A DATA FIRST_RESID 5 DATA SEQUENCE NTVAAYNLTW KSTNFKTILE WEPKPVNQVY TVQISTKSGD WKSKcFYTTD DATA SEQUENCE TEcDLTDEIV KDVKQTYLAR VFSYPAGNVX XXXXAGEPLY ENSPEFTPYL DATA SEQUENCE ETNLGQPTIQ SFEQVGTKVN VTVEDERTLV RRNNTFLSLR DVFGKDLIYT DATA SEQUENCE LYYWKSSSSG KKTAKTNTNE FLIDVDKGEN YcFSVQAVIP SRTVNRKSTD DATA SEQUENCE SPVEcMG 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.521 175.510 0.018 0.000 1.280 5 N CA 0.000 53.059 53.050 0.015 0.000 0.885 5 N CB 0.000 38.495 38.487 0.013 0.000 1.341 6 T N -2.181 112.384 114.554 0.018 0.000 2.913 6 T HA 0.690 5.091 4.350 0.084 0.000 0.287 6 T C 0.032 174.746 174.700 0.023 0.000 1.008 6 T CA -0.712 61.398 62.100 0.017 0.000 1.067 6 T CB 2.187 71.062 68.868 0.012 0.000 0.996 6 T HN 0.125 nan 8.240 nan 0.000 0.513 7 V N 0.980 120.920 119.914 0.042 0.000 2.769 7 V HA 0.750 4.921 4.120 0.084 0.000 0.312 7 V C 0.270 176.418 176.094 0.089 0.000 1.058 7 V CA -0.908 61.431 62.300 0.065 0.000 0.952 7 V CB 1.540 33.421 31.823 0.097 0.000 1.019 7 V HN 1.366 nan 8.190 nan 0.000 0.445 8 A N 4.120 126.984 122.820 0.072 0.000 2.322 8 A HA 0.825 5.195 4.320 0.084 0.000 0.269 8 A C 0.325 178.000 177.584 0.151 0.000 1.094 8 A CA 0.186 52.257 52.037 0.056 0.000 0.807 8 A CB 0.646 19.631 19.000 -0.025 0.000 1.047 8 A HN 1.597 nan 8.150 nan 0.000 0.487 9 A N 0.531 123.398 122.820 0.078 0.000 2.354 9 A HA 0.636 5.006 4.320 0.084 0.000 0.269 9 A C -0.348 177.270 177.584 0.057 0.000 1.109 9 A CA -0.071 51.985 52.037 0.032 0.000 0.800 9 A CB -0.132 18.721 19.000 -0.244 0.000 1.045 9 A HN 1.641 nan 8.150 nan 0.000 0.489 10 Y N -0.314 119.993 120.300 0.012 0.000 2.615 10 Y HA 0.622 5.223 4.550 0.084 0.000 0.341 10 Y C -0.024 175.885 175.900 0.015 0.000 1.089 10 Y CA -1.430 56.666 58.100 -0.008 0.000 1.049 10 Y CB 0.866 39.320 38.460 -0.010 0.000 1.296 10 Y HN 0.744 nan 8.280 nan 0.000 0.470 11 N N 0.476 119.232 118.700 0.094 0.000 2.708 11 N HA -0.179 4.611 4.740 0.084 0.000 0.255 11 N C -1.970 173.512 175.510 -0.046 0.000 1.046 11 N CA 0.403 53.473 53.050 0.033 0.000 0.715 11 N CB -1.000 37.519 38.487 0.054 0.000 0.895 11 N HN 0.748 nan 8.380 nan 0.000 0.545 12 L N 1.076 122.277 121.223 -0.037 0.000 2.369 12 L HA 0.332 4.722 4.340 0.084 0.000 0.279 12 L C 0.816 177.613 176.870 -0.122 0.000 1.108 12 L CA 0.503 55.297 54.840 -0.077 0.000 0.852 12 L CB 0.951 42.927 42.059 -0.139 0.000 1.169 12 L HN 0.243 nan 8.230 nan 0.000 0.452 13 T N 1.225 115.683 114.554 -0.160 0.000 2.887 13 T HA 0.399 4.800 4.350 0.084 0.000 0.288 13 T C -0.901 173.641 174.700 -0.264 0.000 1.021 13 T CA -0.457 61.558 62.100 -0.142 0.000 1.000 13 T CB 0.854 69.684 68.868 -0.063 0.000 1.034 13 T HN 0.293 nan 8.240 nan 0.000 0.467 14 W N 2.511 123.726 121.300 -0.142 0.000 2.357 14 W HA 0.454 5.160 4.660 0.077 0.000 0.317 14 W C 0.599 176.979 176.519 -0.232 0.000 1.101 14 W CA -0.683 56.476 57.345 -0.310 0.000 1.380 14 W CB 0.496 29.546 29.460 -0.683 0.000 1.266 14 W HN 0.372 nan 8.180 nan 0.000 0.419 15 K N 3.139 123.532 120.400 -0.011 0.000 2.266 15 K HA 0.402 4.773 4.320 0.084 0.000 0.274 15 K C -0.404 176.207 176.600 0.019 0.000 1.090 15 K CA -0.063 56.222 56.287 -0.003 0.000 0.925 15 K CB 0.593 33.072 32.500 -0.036 0.000 1.225 15 K HN 0.281 nan 8.250 nan 0.000 0.458 16 S N 2.848 118.575 115.700 0.045 0.000 2.614 16 S HA 0.425 4.946 4.470 0.084 0.000 0.275 16 S C -1.442 173.190 174.600 0.053 0.000 1.161 16 S CA -0.543 57.703 58.200 0.077 0.000 0.969 16 S CB 1.597 64.893 63.200 0.161 0.000 1.059 16 S HN 0.468 nan 8.310 nan 0.000 0.482 17 T N 4.702 119.271 114.554 0.026 0.000 2.890 17 T HA 0.444 4.845 4.350 0.084 0.000 0.295 17 T C -0.295 174.380 174.700 -0.042 0.000 0.993 17 T CA -0.621 61.469 62.100 -0.017 0.000 0.979 17 T CB 0.949 69.815 68.868 -0.003 0.000 0.967 17 T HN 0.735 nan 8.240 nan 0.000 0.441 18 N N 1.746 120.358 118.700 -0.147 0.000 2.725 18 N HA -0.200 4.590 4.740 0.084 0.000 0.249 18 N C 0.099 175.566 175.510 -0.073 0.000 1.103 18 N CA 0.930 53.873 53.050 -0.177 0.000 0.707 18 N CB -1.320 37.170 38.487 0.005 0.000 1.043 18 N HN 0.813 nan 8.380 nan 0.000 0.553 19 F N -3.439 116.563 119.950 0.088 0.000 2.398 19 F HA -0.259 4.318 4.527 0.084 0.000 0.484 19 F C 0.966 176.803 175.800 0.062 0.000 0.537 19 F CA 1.165 59.210 58.000 0.075 0.000 1.491 19 F CB -1.216 37.802 39.000 0.030 0.000 2.162 19 F HN 0.178 nan 8.300 nan 0.000 0.263 20 K N 2.444 122.950 120.400 0.178 0.000 2.338 20 K HA 0.384 4.755 4.320 0.084 0.000 0.290 20 K C -0.347 176.319 176.600 0.111 0.000 1.069 20 K CA 0.457 56.813 56.287 0.116 0.000 0.941 20 K CB 0.501 33.042 32.500 0.069 0.000 1.023 20 K HN 0.106 nan 8.250 nan 0.000 0.477 21 T N 5.525 120.152 114.554 0.122 0.000 2.797 21 T HA 0.492 4.892 4.350 0.084 0.000 0.279 21 T C -0.197 174.549 174.700 0.077 0.000 0.991 21 T CA -0.564 61.606 62.100 0.118 0.000 0.979 21 T CB 0.785 69.764 68.868 0.185 0.000 0.943 21 T HN 0.462 nan 8.240 nan 0.000 0.444 22 I N 3.128 123.720 120.570 0.037 0.000 2.533 22 I HA 0.420 4.641 4.170 0.084 0.000 0.290 22 I C -1.070 174.995 176.117 -0.086 0.000 1.056 22 I CA -1.086 60.206 61.300 -0.014 0.000 1.057 22 I CB 2.224 40.205 38.000 -0.032 0.000 1.240 22 I HN 0.363 nan 8.210 nan 0.000 0.423 23 L N 6.468 127.609 121.223 -0.136 0.000 2.307 23 L HA 0.524 4.915 4.340 0.084 0.000 0.282 23 L C -0.520 176.298 176.870 -0.085 0.000 1.051 23 L CA 0.392 55.080 54.840 -0.254 0.000 0.804 23 L CB 1.038 42.883 42.059 -0.357 0.000 1.197 23 L HN 0.561 nan 8.230 nan 0.000 0.431 24 E N 3.445 123.568 120.200 -0.128 0.000 2.336 24 E HA 0.628 5.028 4.350 0.084 0.000 0.267 24 E C -1.809 174.744 176.600 -0.077 0.000 0.906 24 E CA -0.566 55.672 56.400 -0.271 0.000 0.781 24 E CB 2.050 31.575 29.700 -0.292 0.000 1.261 24 E HN 0.645 nan 8.360 nan 0.000 0.436 25 W N -0.181 120.928 121.300 -0.319 0.000 2.959 25 W HA 0.554 5.269 4.660 0.091 0.000 0.358 25 W C -1.241 175.036 176.519 -0.404 0.000 1.228 25 W CA -0.723 56.397 57.345 -0.376 0.000 1.183 25 W CB 0.611 29.812 29.460 -0.432 0.000 1.467 25 W HN 0.247 nan 8.180 nan 0.000 0.578 26 E N 1.380 121.384 120.200 -0.326 0.000 2.320 26 E HA 0.570 4.970 4.350 0.084 0.000 0.264 26 E C -2.492 173.901 176.600 -0.345 0.000 0.923 26 E CA -1.973 54.146 56.400 -0.468 0.000 0.796 26 E CB 3.210 32.444 29.700 -0.777 0.000 1.262 26 E HN 0.138 nan 8.360 nan 0.000 0.428 27 P HA 0.279 nan 4.420 nan 0.000 0.309 27 P C -1.244 176.101 177.300 0.075 0.000 1.302 27 P CA -0.832 62.256 63.100 -0.020 0.000 0.835 27 P CB 1.207 32.990 31.700 0.139 0.000 1.324 28 K N 1.032 121.462 120.400 0.049 0.000 2.368 28 K HA 0.271 4.642 4.320 0.084 0.000 0.282 28 K C -1.684 174.998 176.600 0.137 0.000 1.035 28 K CA -1.193 55.138 56.287 0.075 0.000 0.973 28 K CB -0.468 32.047 32.500 0.025 0.000 0.957 28 K HN 0.414 nan 8.250 nan 0.000 0.474 29 P HA 0.082 nan 4.420 nan 0.000 0.279 29 P C -0.869 176.464 177.300 0.054 0.000 1.239 29 P CA -0.523 62.642 63.100 0.109 0.000 0.789 29 P CB 1.098 32.821 31.700 0.038 0.000 0.933 30 V N -0.946 118.988 119.914 0.034 0.000 2.443 30 V HA 0.452 4.622 4.120 0.084 0.000 0.293 30 V C -0.046 176.054 176.094 0.011 0.000 1.021 30 V CA -0.919 61.395 62.300 0.024 0.000 0.848 30 V CB 0.786 32.626 31.823 0.029 0.000 0.998 30 V HN 0.628 nan 8.190 nan 0.000 0.424 31 N N 2.433 121.137 118.700 0.007 0.000 2.725 31 N HA -0.218 4.573 4.740 0.084 0.000 0.251 31 N C -0.299 175.206 175.510 -0.008 0.000 1.031 31 N CA 1.549 54.601 53.050 0.004 0.000 0.720 31 N CB -0.723 37.769 38.487 0.008 0.000 0.930 31 N HN 1.060 nan 8.380 nan 0.000 0.543 32 Q N -0.889 118.890 119.800 -0.035 0.000 2.435 32 Q HA 0.686 5.076 4.340 0.084 0.000 0.282 32 Q C -1.750 174.153 176.000 -0.162 0.000 1.020 32 Q CA -0.651 55.093 55.803 -0.098 0.000 0.820 32 Q CB 2.620 31.270 28.738 -0.145 0.000 1.436 32 Q HN 0.049 nan 8.270 nan 0.000 0.395 33 V N 2.175 121.988 119.914 -0.168 0.000 3.078 33 V HA 0.632 4.803 4.120 0.084 0.000 0.311 33 V C -1.784 174.224 176.094 -0.144 0.000 1.138 33 V CA -0.437 61.821 62.300 -0.072 0.000 1.007 33 V CB 2.226 34.149 31.823 0.167 0.000 1.045 33 V HN 0.757 nan 8.190 nan 0.000 0.432 34 Y N 0.651 121.123 120.300 0.287 0.000 2.524 34 Y HA 0.749 5.348 4.550 0.082 0.000 0.344 34 Y C 0.218 176.191 175.900 0.121 0.000 1.012 34 Y CA -0.821 57.389 58.100 0.183 0.000 1.068 34 Y CB 2.546 41.110 38.460 0.172 0.000 1.249 34 Y HN 0.467 nan 8.280 nan 0.000 0.468 35 T N 2.202 116.879 114.554 0.205 0.000 2.928 35 T HA 0.583 4.984 4.350 0.084 0.000 0.296 35 T C -1.275 173.359 174.700 -0.110 0.000 1.000 35 T CA -0.625 61.461 62.100 -0.023 0.000 0.989 35 T CB 1.147 69.995 68.868 -0.034 0.000 1.005 35 T HN 0.319 nan 8.240 nan 0.000 0.442 36 V N 4.693 124.474 119.914 -0.222 0.000 2.513 36 V HA 0.660 4.830 4.120 0.084 0.000 0.299 36 V C -0.265 175.732 176.094 -0.161 0.000 1.035 36 V CA -0.863 61.294 62.300 -0.238 0.000 0.889 36 V CB 1.681 33.349 31.823 -0.259 0.000 0.988 36 V HN 0.944 nan 8.190 nan 0.000 0.440 37 Q N 3.971 123.744 119.800 -0.044 0.000 2.456 37 Q HA 0.851 5.242 4.340 0.084 0.000 0.283 37 Q C -1.276 174.910 176.000 0.311 0.000 1.084 37 Q CA -0.803 55.064 55.803 0.106 0.000 0.801 37 Q CB 3.275 32.104 28.738 0.151 0.000 1.434 37 Q HN 0.684 nan 8.270 nan 0.000 0.419 38 I N 0.920 121.701 120.570 0.352 0.000 2.828 38 I HA 0.729 4.950 4.170 0.084 0.000 0.302 38 I C -1.594 174.615 176.117 0.154 0.000 1.101 38 I CA -0.525 60.968 61.300 0.323 0.000 1.031 38 I CB 2.400 40.532 38.000 0.220 0.000 1.231 38 I HN 1.002 nan 8.210 nan 0.000 0.427 39 S N 2.909 118.553 115.700 -0.094 0.000 2.556 39 S HA 0.300 4.821 4.470 0.084 0.000 0.280 39 S C -0.561 173.893 174.600 -0.243 0.000 1.141 39 S CA -0.649 57.326 58.200 -0.374 0.000 0.883 39 S CB 1.368 63.837 63.200 -1.218 0.000 1.103 39 S HN 0.802 nan 8.310 nan 0.000 0.453 40 T N 0.765 115.212 114.554 -0.179 0.000 2.748 40 T HA 0.237 4.637 4.350 0.084 0.000 0.304 40 T C 1.333 175.874 174.700 -0.265 0.000 1.041 40 T CA 0.158 62.109 62.100 -0.248 0.000 1.033 40 T CB 0.414 69.119 68.868 -0.273 0.000 0.995 40 T HN 0.801 nan 8.240 nan 0.000 0.536 41 K N 0.454 120.708 120.400 -0.243 0.000 2.063 41 K HA -0.071 4.299 4.320 0.084 0.000 0.208 41 K C 0.845 177.355 176.600 -0.149 0.000 1.048 41 K CA 1.502 57.690 56.287 -0.164 0.000 0.928 41 K CB -0.228 32.189 32.500 -0.138 0.000 0.713 41 K HN 0.651 nan 8.250 nan 0.000 0.442 42 S N -0.264 115.342 115.700 -0.157 0.000 2.497 42 S HA 0.562 5.083 4.470 0.084 0.000 0.176 42 S C -0.114 174.408 174.600 -0.130 0.000 1.445 42 S CA -0.483 57.645 58.200 -0.121 0.000 1.092 42 S CB 1.302 64.444 63.200 -0.097 0.000 1.216 42 S HN 0.398 nan 8.310 nan 0.000 0.486 43 G N 1.064 109.765 108.800 -0.165 0.000 2.494 43 G HA2 0.494 4.504 3.960 0.084 0.000 0.308 43 G HA3 0.494 4.504 3.960 0.084 0.000 0.308 43 G C -2.158 172.614 174.900 -0.214 0.000 1.263 43 G CA -0.768 44.237 45.100 -0.159 0.000 0.840 43 G HN 0.354 nan 8.290 nan 0.000 0.479 44 D N -0.742 119.557 120.400 -0.169 0.000 2.385 44 D HA 0.503 5.193 4.640 0.084 0.000 0.254 44 D C -0.717 175.444 176.300 -0.232 0.000 1.053 44 D CA -0.063 53.861 54.000 -0.126 0.000 0.992 44 D CB 1.203 42.016 40.800 0.023 0.000 1.145 44 D HN 0.345 nan 8.370 nan 0.000 0.523 45 W N 0.638 121.965 121.300 0.044 0.000 2.313 45 W HA 0.370 5.041 4.660 0.018 0.000 0.328 45 W C 0.755 177.302 176.519 0.047 0.000 1.197 45 W CA -0.548 56.827 57.345 0.050 0.000 1.235 45 W CB 0.813 30.298 29.460 0.043 0.000 1.158 45 W HN -0.026 nan 8.180 nan 0.000 0.578 46 K N 1.387 121.953 120.400 0.277 0.000 2.378 46 K HA 0.520 4.891 4.320 0.084 0.000 0.252 46 K C -0.732 175.960 176.600 0.154 0.000 0.931 46 K CA -0.520 55.876 56.287 0.181 0.000 0.794 46 K CB 1.276 33.853 32.500 0.129 0.000 1.181 46 K HN 0.393 nan 8.250 nan 0.000 0.425 47 S N 3.088 118.843 115.700 0.093 0.000 2.499 47 S HA 0.270 4.791 4.470 0.084 0.000 0.279 47 S C 0.262 174.763 174.600 -0.165 0.000 1.219 47 S CA -0.692 57.443 58.200 -0.108 0.000 1.062 47 S CB 1.400 64.475 63.200 -0.207 0.000 0.978 47 S HN 0.605 nan 8.310 nan 0.000 0.489 48 K N 0.543 120.791 120.400 -0.252 0.000 2.403 48 K HA 0.212 4.582 4.320 0.084 0.000 0.199 48 K C -0.225 176.277 176.600 -0.165 0.000 1.199 48 K CA 0.356 56.570 56.287 -0.121 0.000 0.924 48 K CB 0.556 33.047 32.500 -0.016 0.000 1.137 48 K HN 0.466 nan 8.250 nan 0.000 0.510 49 c N 2.003 120.427 118.600 -0.293 0.000 2.322 49 c HA 0.527 5.148 4.570 0.084 0.000 0.324 49 c C -0.690 173.173 174.090 -0.377 0.000 1.249 49 c CA -0.925 55.309 56.329 -0.159 0.000 1.453 49 c CB -0.651 41.857 42.510 -0.002 0.000 2.145 49 c HN 0.155 nan 8.230 nan 0.000 0.466 50 F N 2.599 122.534 119.950 -0.025 0.000 2.408 50 F HA 0.406 4.978 4.527 0.075 0.000 0.344 50 F C 0.304 176.065 175.800 -0.065 0.000 1.112 50 F CA -0.477 57.421 58.000 -0.169 0.000 1.096 50 F CB 0.451 39.394 39.000 -0.096 0.000 1.129 50 F HN 0.641 nan 8.300 nan 0.000 0.486 51 Y N 0.517 120.970 120.300 0.254 0.000 3.010 51 Y HA -0.265 4.336 4.550 0.086 0.000 0.208 51 Y C 0.596 176.607 175.900 0.186 0.000 1.265 51 Y CA 0.623 58.841 58.100 0.197 0.000 0.797 51 Y CB -1.905 36.621 38.460 0.110 0.000 1.228 51 Y HN 0.607 nan 8.280 nan 0.000 0.393 52 T N -0.700 114.034 114.554 0.301 0.000 2.942 52 T HA 0.606 5.006 4.350 0.084 0.000 0.289 52 T C 0.952 175.824 174.700 0.287 0.000 1.044 52 T CA -0.060 62.201 62.100 0.269 0.000 1.023 52 T CB 1.316 70.335 68.868 0.251 0.000 1.123 52 T HN 0.354 nan 8.240 nan 0.000 0.512 53 T N -0.174 114.513 114.554 0.221 0.000 3.134 53 T HA 0.332 4.732 4.350 0.084 0.000 0.260 53 T C 0.091 174.917 174.700 0.210 0.000 1.027 53 T CA -0.514 61.708 62.100 0.203 0.000 0.913 53 T CB -0.027 68.911 68.868 0.116 0.000 1.046 53 T HN 0.432 nan 8.240 nan 0.000 0.553 54 D N 2.592 123.122 120.400 0.217 0.000 2.388 54 D HA 0.333 5.023 4.640 0.084 0.000 0.254 54 D C 0.671 176.951 176.300 -0.033 0.000 1.111 54 D CA 0.011 54.053 54.000 0.069 0.000 0.993 54 D CB 1.764 42.586 40.800 0.036 0.000 1.118 54 D HN 0.330 nan 8.370 nan 0.000 0.502 55 T N -2.610 111.662 114.554 -0.469 0.000 3.331 55 T HA 0.331 4.731 4.350 0.084 0.000 0.282 55 T C 0.017 173.685 174.700 -1.721 0.000 1.010 55 T CA -0.668 60.595 62.100 -1.394 0.000 0.928 55 T CB -0.114 68.094 68.868 -1.099 0.000 1.154 55 T HN 0.527 nan 8.240 nan 0.000 0.516 56 E N -0.578 119.030 120.200 -0.986 0.000 2.392 56 E HA 0.631 5.031 4.350 0.084 0.000 0.279 56 E C -1.894 174.672 176.600 -0.056 0.000 0.964 56 E CA -1.232 54.868 56.400 -0.501 0.000 0.777 56 E CB 1.699 31.214 29.700 -0.309 0.000 1.249 56 E HN 0.151 nan 8.360 nan 0.000 0.449 57 c N 2.223 120.858 118.600 0.058 0.000 2.752 57 c HA 0.370 4.991 4.570 0.084 0.000 0.360 57 c C -1.383 172.731 174.090 0.041 0.000 1.081 57 c CA -0.600 55.786 56.329 0.095 0.000 1.272 57 c CB 1.105 43.709 42.510 0.158 0.000 1.754 57 c HN 0.865 nan 8.230 nan 0.000 0.483 58 D N 3.680 124.102 120.400 0.037 0.000 2.343 58 D HA 0.302 4.992 4.640 0.084 0.000 0.255 58 D C 0.054 176.383 176.300 0.047 0.000 1.187 58 D CA -0.009 54.014 54.000 0.037 0.000 0.875 58 D CB 1.221 42.043 40.800 0.038 0.000 1.136 58 D HN 0.520 nan 8.370 nan 0.000 0.469 59 L N 3.777 125.034 121.223 0.057 0.000 3.014 59 L HA 0.094 4.485 4.340 0.084 0.000 0.263 59 L C 2.083 178.989 176.870 0.059 0.000 1.207 59 L CA 0.099 54.979 54.840 0.067 0.000 1.017 59 L CB -0.054 42.067 42.059 0.102 0.000 1.360 59 L HN 0.365 nan 8.230 nan 0.000 0.560 60 T N -0.266 114.325 114.554 0.062 0.000 2.624 60 T HA -0.247 4.154 4.350 0.084 0.000 0.268 60 T C 1.256 175.978 174.700 0.036 0.000 1.041 60 T CA 2.332 64.468 62.100 0.060 0.000 1.159 60 T CB -0.173 68.730 68.868 0.059 0.000 0.863 60 T HN 0.403 nan 8.240 nan 0.000 0.434 61 D N 0.827 121.251 120.400 0.039 0.000 2.172 61 D HA -0.126 4.564 4.640 0.084 0.000 0.196 61 D C 2.286 178.602 176.300 0.026 0.000 0.999 61 D CA 0.953 54.975 54.000 0.038 0.000 0.856 61 D CB -0.102 40.728 40.800 0.050 0.000 0.934 61 D HN 0.348 nan 8.370 nan 0.000 0.453 62 E N 0.204 120.412 120.200 0.013 0.000 2.076 62 E HA -0.053 4.347 4.350 0.084 0.000 0.190 62 E C 2.384 178.941 176.600 -0.073 0.000 0.979 62 E CA 0.400 56.799 56.400 -0.001 0.000 0.807 62 E CB -0.237 29.467 29.700 0.007 0.000 0.761 62 E HN 0.530 nan 8.360 nan 0.000 0.454 63 I N -0.422 120.047 120.570 -0.168 0.000 2.546 63 I HA -0.139 4.081 4.170 0.084 0.000 0.255 63 I C 2.143 178.225 176.117 -0.058 0.000 1.163 63 I CA 0.837 61.968 61.300 -0.282 0.000 1.457 63 I CB -0.665 37.174 38.000 -0.268 0.000 1.092 63 I HN -0.067 nan 8.210 nan 0.000 0.434 64 V N -1.198 118.694 119.914 -0.037 0.000 3.380 64 V HA 0.067 4.238 4.120 0.084 0.000 0.268 64 V C 2.072 178.136 176.094 -0.051 0.000 1.168 64 V CA 0.962 63.215 62.300 -0.079 0.000 1.156 64 V CB -1.438 30.335 31.823 -0.084 0.000 0.785 64 V HN 0.434 nan 8.190 nan 0.000 0.487 65 K N 1.063 121.466 120.400 0.005 0.000 2.362 65 K HA 0.029 4.399 4.320 0.084 0.000 0.200 65 K C 0.277 176.887 176.600 0.017 0.000 1.046 65 K CA 1.233 57.532 56.287 0.020 0.000 0.952 65 K CB -0.025 32.504 32.500 0.049 0.000 0.753 65 K HN 0.631 nan 8.250 nan 0.000 0.466 66 D N -0.654 119.771 120.400 0.042 0.000 2.484 66 D HA -0.056 4.635 4.640 0.084 0.000 0.223 66 D C 0.421 176.764 176.300 0.072 0.000 1.350 66 D CA -0.239 53.774 54.000 0.022 0.000 0.940 66 D CB 0.672 41.478 40.800 0.011 0.000 1.525 66 D HN -0.122 nan 8.370 nan 0.000 0.504 67 V N 1.493 121.398 119.914 -0.015 0.000 3.026 67 V HA 0.017 4.187 4.120 0.084 0.000 0.265 67 V C 1.278 177.419 176.094 0.079 0.000 1.121 67 V CA 1.085 63.406 62.300 0.036 0.000 1.142 67 V CB -0.368 31.386 31.823 -0.116 0.000 0.730 67 V HN 0.374 nan 8.190 nan 0.000 0.503 68 K N 0.269 120.654 120.400 -0.025 0.000 2.387 68 K HA 0.217 4.588 4.320 0.084 0.000 0.198 68 K C 0.678 177.212 176.600 -0.110 0.000 1.022 68 K CA -0.119 56.119 56.287 -0.082 0.000 1.128 68 K CB 0.372 32.754 32.500 -0.196 0.000 0.853 68 K HN 0.590 nan 8.250 nan 0.000 0.523 69 Q N 1.049 120.776 119.800 -0.123 0.000 2.235 69 Q HA 0.117 4.508 4.340 0.084 0.000 0.250 69 Q C -0.911 174.813 176.000 -0.460 0.000 0.909 69 Q CA 0.178 55.784 55.803 -0.329 0.000 0.910 69 Q CB 1.312 29.758 28.738 -0.487 0.000 1.223 69 Q HN -0.132 nan 8.270 nan 0.000 0.432 70 T N 4.485 118.771 114.554 -0.446 0.000 2.771 70 T HA 0.426 4.827 4.350 0.084 0.000 0.291 70 T C -1.001 173.440 174.700 -0.432 0.000 0.954 70 T CA 0.006 61.908 62.100 -0.330 0.000 1.045 70 T CB 0.010 68.768 68.868 -0.184 0.000 0.917 70 T HN 0.384 nan 8.240 nan 0.000 0.484 71 Y N 2.384 122.636 120.300 -0.080 0.000 2.549 71 Y HA 0.750 5.347 4.550 0.079 0.000 0.339 71 Y C 0.066 176.040 175.900 0.124 0.000 1.053 71 Y CA -1.565 56.537 58.100 0.004 0.000 1.105 71 Y CB 1.298 39.786 38.460 0.047 0.000 1.258 71 Y HN 0.514 nan 8.280 nan 0.000 0.478 72 L N -0.054 121.396 121.223 0.379 0.000 2.434 72 L HA 1.105 5.495 4.340 0.084 0.000 0.260 72 L C -0.983 176.208 176.870 0.536 0.000 0.983 72 L CA -1.118 54.010 54.840 0.479 0.000 0.820 72 L CB 2.085 44.339 42.059 0.325 0.000 1.361 72 L HN 0.631 nan 8.230 nan 0.000 0.410 73 A N 1.929 125.059 122.820 0.517 0.000 2.346 73 A HA 0.973 5.344 4.320 0.084 0.000 0.313 73 A C -0.862 176.850 177.584 0.214 0.000 1.140 73 A CA -0.838 51.406 52.037 0.344 0.000 0.826 73 A CB 1.965 20.970 19.000 0.009 0.000 1.332 73 A HN 0.860 nan 8.150 nan 0.000 0.457 74 R N -0.461 120.068 120.500 0.048 0.000 2.626 74 R HA 0.607 4.997 4.340 0.084 0.000 0.274 74 R C -2.305 173.802 176.300 -0.320 0.000 1.031 74 R CA -0.351 55.634 56.100 -0.191 0.000 0.898 74 R CB 2.236 32.288 30.300 -0.412 0.000 1.222 74 R HN 0.555 nan 8.270 nan 0.000 0.455 75 V N 4.565 124.211 119.914 -0.446 0.000 2.483 75 V HA 0.514 4.685 4.120 0.084 0.000 0.297 75 V C -0.830 174.986 176.094 -0.463 0.000 1.027 75 V CA -0.659 61.330 62.300 -0.517 0.000 0.855 75 V CB 1.445 32.745 31.823 -0.873 0.000 0.995 75 V HN 0.571 nan 8.190 nan 0.000 0.424 76 F N 1.722 121.518 119.950 -0.257 0.000 2.397 76 F HA 0.610 5.184 4.527 0.078 0.000 0.331 76 F C 0.850 176.439 175.800 -0.352 0.000 1.090 76 F CA -0.068 57.754 58.000 -0.297 0.000 1.065 76 F CB 2.042 40.816 39.000 -0.377 0.000 1.184 76 F HN 0.402 nan 8.300 nan 0.000 0.499 77 S N 2.113 117.660 115.700 -0.254 0.000 2.454 77 S HA 0.654 5.174 4.470 0.084 0.000 0.306 77 S C -1.542 172.796 174.600 -0.436 0.000 1.100 77 S CA -0.630 57.429 58.200 -0.235 0.000 1.087 77 S CB 0.828 63.993 63.200 -0.058 0.000 1.019 77 S HN 0.375 nan 8.310 nan 0.000 0.480 78 Y N 1.788 122.114 120.300 0.043 0.000 2.512 78 Y HA 0.509 5.107 4.550 0.079 0.000 0.348 78 Y C -2.482 173.420 175.900 0.003 0.000 0.990 78 Y CA -2.501 55.636 58.100 0.061 0.000 1.033 78 Y CB 1.414 39.951 38.460 0.129 0.000 1.259 78 Y HN 0.397 nan 8.280 nan 0.000 0.461 79 P HA 0.437 nan 4.420 nan 0.000 0.279 79 P C -1.234 176.106 177.300 0.066 0.000 1.239 79 P CA -0.133 63.015 63.100 0.079 0.000 0.789 79 P CB 1.566 33.304 31.700 0.064 0.000 0.933 80 A N 1.993 124.832 122.820 0.033 0.000 2.393 80 A HA 0.832 5.203 4.320 0.084 0.000 0.306 80 A C 0.096 177.682 177.584 0.004 0.000 1.050 80 A CA -0.104 51.943 52.037 0.015 0.000 0.724 80 A CB 1.292 20.305 19.000 0.023 0.000 1.248 80 A HN 0.889 nan 8.150 nan 0.000 0.424 81 G N 0.905 109.701 108.800 -0.006 0.000 2.483 81 G HA2 -0.101 3.910 3.960 0.084 0.000 0.521 81 G HA3 -0.101 3.910 3.960 0.084 0.000 0.521 81 G C -0.379 174.517 174.900 -0.008 0.000 1.278 81 G CA -0.290 44.806 45.100 -0.006 0.000 0.965 81 G HN 1.270 nan 8.290 nan 0.000 0.504 82 N N -0.388 118.309 118.700 -0.006 0.000 2.415 82 N HA 0.482 5.273 4.740 0.084 0.000 0.246 82 N C -0.057 175.452 175.510 -0.002 0.000 1.078 82 N CA 0.052 53.099 53.050 -0.006 0.000 0.942 82 N CB 0.978 39.461 38.487 -0.005 0.000 1.140 82 N HN 1.007 nan 8.380 nan 0.000 0.501 90 G N -0.773 108.054 108.800 0.046 0.000 2.334 90 G HA2 0.415 4.426 3.960 0.084 0.000 0.315 90 G HA3 0.415 4.426 3.960 0.084 0.000 0.315 90 G C -1.043 173.894 174.900 0.061 0.000 1.284 90 G CA -0.229 44.898 45.100 0.046 0.000 0.985 90 G HN 0.955 nan 8.290 nan 0.000 0.504 91 E N 1.463 121.699 120.200 0.061 0.000 2.343 91 E HA 0.410 4.811 4.350 0.084 0.000 0.269 91 E C -1.773 174.893 176.600 0.109 0.000 1.047 91 E CA -1.154 55.294 56.400 0.080 0.000 0.874 91 E CB 0.674 30.417 29.700 0.070 0.000 1.033 91 E HN 0.419 nan 8.360 nan 0.000 0.409 92 P HA -0.072 nan 4.420 nan 0.000 0.261 92 P C -0.936 176.517 177.300 0.255 0.000 1.183 92 P CA 0.439 63.681 63.100 0.237 0.000 0.761 92 P CB 0.334 32.213 31.700 0.298 0.000 0.785 93 L N 6.086 127.405 121.223 0.160 0.000 2.287 93 L HA 0.476 4.866 4.340 0.084 0.000 0.287 93 L C -0.671 176.171 176.870 -0.048 0.000 1.022 93 L CA -0.760 54.094 54.840 0.025 0.000 0.814 93 L CB 0.418 42.461 42.059 -0.028 0.000 1.217 93 L HN 0.434 nan 8.230 nan 0.000 0.420 94 Y N 2.369 122.462 120.300 -0.345 0.000 2.715 94 Y HA 0.870 5.480 4.550 0.100 0.000 0.331 94 Y C -1.292 174.358 175.900 -0.417 0.000 1.197 94 Y CA -1.319 56.404 58.100 -0.630 0.000 1.079 94 Y CB 1.278 38.964 38.460 -1.290 0.000 1.298 94 Y HN 0.527 nan 8.280 nan 0.000 0.477 95 E N 0.550 120.563 120.200 -0.312 0.000 2.335 95 E HA 0.408 4.809 4.350 0.084 0.000 0.280 95 E C -2.243 174.276 176.600 -0.136 0.000 0.918 95 E CA -0.569 55.681 56.400 -0.249 0.000 0.765 95 E CB 1.565 31.143 29.700 -0.204 0.000 1.218 95 E HN 0.765 nan 8.360 nan 0.000 0.425 96 N N 0.885 119.555 118.700 -0.050 0.000 2.492 96 N HA 0.538 5.329 4.740 0.084 0.000 0.289 96 N C -0.767 174.758 175.510 0.026 0.000 1.133 96 N CA -0.443 52.620 53.050 0.022 0.000 0.961 96 N CB 1.404 39.956 38.487 0.109 0.000 1.186 96 N HN 0.548 nan 8.380 nan 0.000 0.493 97 S N 0.277 116.024 115.700 0.078 0.000 2.738 97 S HA 0.617 5.137 4.470 0.084 0.000 0.284 97 S C -2.486 172.259 174.600 0.241 0.000 1.146 97 S CA -1.067 57.197 58.200 0.108 0.000 0.997 97 S CB 1.060 64.294 63.200 0.057 0.000 1.081 97 S HN 0.365 nan 8.310 nan 0.000 0.553 98 P HA 0.386 nan 4.420 nan 0.000 0.281 98 P C -0.786 176.779 177.300 0.443 0.000 1.264 98 P CA -0.613 62.678 63.100 0.317 0.000 0.824 98 P CB 0.548 32.420 31.700 0.287 0.000 1.092 99 E N -0.151 120.215 120.200 0.277 0.000 2.408 99 E HA 0.232 4.633 4.350 0.084 0.000 0.259 99 E C -0.923 175.754 176.600 0.127 0.000 1.110 99 E CA 0.249 56.773 56.400 0.205 0.000 0.929 99 E CB 0.253 30.012 29.700 0.099 0.000 0.971 99 E HN 0.342 nan 8.360 nan 0.000 0.438 100 F N 0.942 120.735 119.950 -0.262 0.000 2.831 100 F HA 0.186 4.761 4.527 0.081 0.000 0.346 100 F C -1.108 174.529 175.800 -0.271 0.000 1.224 100 F CA -0.491 57.184 58.000 -0.541 0.000 1.048 100 F CB 1.310 39.303 39.000 -1.678 0.000 1.339 100 F HN 0.129 nan 8.300 nan 0.000 0.514 101 T N 8.468 122.649 114.554 -0.622 0.000 2.811 101 T HA 0.217 4.617 4.350 0.084 0.000 0.309 101 T C -1.882 172.432 174.700 -0.643 0.000 1.005 101 T CA -1.174 60.655 62.100 -0.452 0.000 0.955 101 T CB 1.128 69.867 68.868 -0.215 0.000 0.970 101 T HN 0.337 nan 8.240 nan 0.000 0.496 102 P HA -0.222 nan 4.420 nan 0.000 0.217 102 P C 1.132 178.435 177.300 0.006 0.000 1.162 102 P CA 1.067 63.967 63.100 -0.334 0.000 0.901 102 P CB -0.002 31.759 31.700 0.103 0.000 0.793 103 Y N -0.456 119.869 120.300 0.041 0.000 2.315 103 Y HA -0.132 4.469 4.550 0.084 0.000 0.288 103 Y C 1.867 177.826 175.900 0.098 0.000 1.154 103 Y CA 1.397 59.571 58.100 0.124 0.000 1.229 103 Y CB -0.585 37.895 38.460 0.033 0.000 0.980 103 Y HN -0.130 nan 8.280 nan 0.000 0.540 104 L N -1.075 120.160 121.223 0.020 0.000 2.556 104 L HA 0.102 4.492 4.340 0.084 0.000 0.226 104 L C 1.051 177.871 176.870 -0.084 0.000 1.089 104 L CA 0.542 55.367 54.840 -0.024 0.000 0.864 104 L CB 0.147 42.206 42.059 0.000 0.000 1.067 104 L HN 0.092 nan 8.230 nan 0.000 0.477 105 E N -1.906 118.211 120.200 -0.140 0.000 2.639 105 E HA 0.071 4.472 4.350 0.084 0.000 0.225 105 E C 0.463 177.073 176.600 0.017 0.000 0.921 105 E CA -0.094 56.270 56.400 -0.060 0.000 1.184 105 E CB 0.853 30.542 29.700 -0.018 0.000 1.160 105 E HN -0.011 nan 8.360 nan 0.000 0.547 106 T N 1.425 115.950 114.554 -0.048 0.000 2.916 106 T HA 0.043 4.444 4.350 0.084 0.000 0.303 106 T C 0.223 174.860 174.700 -0.104 0.000 1.025 106 T CA -0.182 61.898 62.100 -0.033 0.000 1.142 106 T CB 0.228 68.935 68.868 -0.267 0.000 0.947 106 T HN 0.002 nan 8.240 nan 0.000 0.544 107 N N 3.511 122.177 118.700 -0.056 0.000 2.518 107 N HA 0.104 4.895 4.740 0.084 0.000 0.266 107 N C -0.520 174.918 175.510 -0.120 0.000 1.196 107 N CA -0.462 52.545 53.050 -0.073 0.000 0.947 107 N CB 0.534 39.003 38.487 -0.029 0.000 1.098 107 N HN 0.381 nan 8.380 nan 0.000 0.450 108 L N 1.747 122.891 121.223 -0.131 0.000 2.305 108 L HA 0.330 4.721 4.340 0.084 0.000 0.281 108 L C 1.193 178.023 176.870 -0.065 0.000 1.085 108 L CA -0.074 54.682 54.840 -0.140 0.000 0.813 108 L CB 0.611 42.560 42.059 -0.183 0.000 1.157 108 L HN 0.499 nan 8.230 nan 0.000 0.436 109 G N 2.258 111.038 108.800 -0.033 0.000 2.504 109 G HA2 0.271 4.282 3.960 0.084 0.000 0.288 109 G HA3 0.271 4.282 3.960 0.084 0.000 0.288 109 G C -0.426 174.491 174.900 0.028 0.000 1.182 109 G CA -0.554 44.546 45.100 0.001 0.000 0.894 109 G HN 0.636 nan 8.290 nan 0.000 0.521 110 Q N 0.632 120.454 119.800 0.036 0.000 2.264 110 Q HA 0.075 4.465 4.340 0.084 0.000 0.296 110 Q C -1.851 174.195 176.000 0.076 0.000 1.103 110 Q CA -0.778 55.057 55.803 0.053 0.000 0.967 110 Q CB 0.316 29.080 28.738 0.044 0.000 1.090 110 Q HN 0.199 nan 8.270 nan 0.000 0.379 111 P HA 0.219 nan 4.420 nan 0.000 0.277 111 P C -1.367 175.982 177.300 0.081 0.000 1.276 111 P CA -0.353 62.819 63.100 0.120 0.000 0.788 111 P CB 0.857 32.666 31.700 0.181 0.000 1.114 112 T N -2.510 112.078 114.554 0.057 0.000 3.032 112 T HA 0.542 4.943 4.350 0.084 0.000 0.312 112 T C -0.196 174.520 174.700 0.026 0.000 1.078 112 T CA -0.593 61.537 62.100 0.049 0.000 1.028 112 T CB 0.316 69.214 68.868 0.049 0.000 1.091 112 T HN 0.129 nan 8.240 nan 0.000 0.457 113 I N 2.876 123.473 120.570 0.046 0.000 2.471 113 I HA 0.148 4.369 4.170 0.084 0.000 0.286 113 I C 1.762 177.902 176.117 0.038 0.000 1.079 113 I CA -0.195 61.128 61.300 0.039 0.000 1.398 113 I CB 1.357 39.413 38.000 0.093 0.000 1.403 113 I HN 0.827 nan 8.210 nan 0.000 0.530 114 Q N 4.288 124.092 119.800 0.008 0.000 2.107 114 Q HA 0.001 4.392 4.340 0.084 0.000 0.195 114 Q C 0.184 176.168 176.000 -0.026 0.000 0.964 114 Q CA 0.851 56.651 55.803 -0.006 0.000 0.833 114 Q CB 0.468 29.195 28.738 -0.018 0.000 0.910 114 Q HN 0.838 nan 8.270 nan 0.000 0.465 115 S N -1.250 114.429 115.700 -0.034 0.000 2.588 115 S HA 0.600 5.120 4.470 0.084 0.000 0.269 115 S C -1.190 173.386 174.600 -0.039 0.000 1.157 115 S CA -0.973 57.158 58.200 -0.115 0.000 0.824 115 S CB 1.327 64.444 63.200 -0.137 0.000 1.126 115 S HN 0.316 nan 8.310 nan 0.000 0.464 116 F N -1.232 118.664 119.950 -0.089 0.000 2.596 116 F HA 0.889 5.466 4.527 0.084 0.000 0.311 116 F C -0.983 174.784 175.800 -0.056 0.000 1.116 116 F CA -0.715 57.199 58.000 -0.144 0.000 0.957 116 F CB 1.410 40.259 39.000 -0.252 0.000 1.250 116 F HN 0.748 nan 8.300 nan 0.000 0.444 117 E N 1.966 122.245 120.200 0.133 0.000 2.321 117 E HA 0.312 4.712 4.350 0.084 0.000 0.278 117 E C -1.654 175.012 176.600 0.110 0.000 0.902 117 E CA -1.183 55.267 56.400 0.083 0.000 0.758 117 E CB 2.523 32.220 29.700 -0.004 0.000 1.213 117 E HN 0.651 nan 8.360 nan 0.000 0.426 118 Q N 0.920 120.793 119.800 0.122 0.000 2.279 118 Q HA 0.448 4.839 4.340 0.084 0.000 0.256 118 Q C -0.826 175.210 176.000 0.059 0.000 0.937 118 Q CA -0.296 55.569 55.803 0.103 0.000 0.933 118 Q CB 1.626 30.433 28.738 0.114 0.000 1.189 118 Q HN 0.124 nan 8.270 nan 0.000 0.417 119 V N 2.837 122.778 119.914 0.046 0.000 2.501 119 V HA 0.602 4.772 4.120 0.084 0.000 0.277 119 V C 0.649 176.761 176.094 0.029 0.000 1.004 119 V CA 0.386 62.703 62.300 0.030 0.000 0.862 119 V CB 0.693 32.527 31.823 0.019 0.000 1.035 119 V HN 0.992 nan 8.190 nan 0.000 0.448 120 G N 5.090 113.908 108.800 0.029 0.000 2.543 120 G HA2 -0.308 3.702 3.960 0.084 0.000 0.286 120 G HA3 -0.308 3.702 3.960 0.084 0.000 0.286 120 G C 0.722 175.643 174.900 0.035 0.000 1.153 120 G CA 0.588 45.704 45.100 0.027 0.000 0.968 120 G HN 1.039 nan 8.290 nan 0.000 0.544 121 T N 0.644 115.218 114.554 0.034 0.000 3.145 121 T HA 0.508 4.909 4.350 0.084 0.000 0.255 121 T C 0.482 175.210 174.700 0.047 0.000 1.039 121 T CA 0.928 63.055 62.100 0.043 0.000 0.928 121 T CB 0.210 69.101 68.868 0.039 0.000 1.029 121 T HN 0.651 nan 8.240 nan 0.000 0.554 122 K N 1.129 121.553 120.400 0.039 0.000 2.375 122 K HA 0.703 5.074 4.320 0.084 0.000 0.249 122 K C -1.346 175.274 176.600 0.033 0.000 0.942 122 K CA -0.961 55.342 56.287 0.027 0.000 0.806 122 K CB 3.035 35.543 32.500 0.013 0.000 1.227 122 K HN -0.091 nan 8.250 nan 0.000 0.430 123 V N 1.104 121.026 119.914 0.014 0.000 2.555 123 V HA 0.300 4.471 4.120 0.084 0.000 0.302 123 V C -0.610 175.463 176.094 -0.034 0.000 1.038 123 V CA -1.033 61.279 62.300 0.020 0.000 0.887 123 V CB 1.571 33.422 31.823 0.047 0.000 0.991 123 V HN 0.782 nan 8.190 nan 0.000 0.434 124 N N 2.612 121.301 118.700 -0.017 0.000 2.444 124 N HA 0.577 5.368 4.740 0.084 0.000 0.262 124 N C -1.189 174.290 175.510 -0.052 0.000 0.974 124 N CA -0.341 52.693 53.050 -0.028 0.000 0.933 124 N CB 1.510 39.989 38.487 -0.013 0.000 1.137 124 N HN 0.502 nan 8.380 nan 0.000 0.498 125 V N 2.522 122.392 119.914 -0.074 0.000 2.459 125 V HA 0.491 4.662 4.120 0.084 0.000 0.295 125 V C 0.007 176.114 176.094 0.021 0.000 1.029 125 V CA -0.624 61.610 62.300 -0.110 0.000 0.874 125 V CB 1.527 33.129 31.823 -0.368 0.000 0.985 125 V HN 0.649 nan 8.190 nan 0.000 0.438 126 T N 4.028 118.575 114.554 -0.011 0.000 2.807 126 T HA 0.592 4.992 4.350 0.084 0.000 0.279 126 T C -0.336 174.340 174.700 -0.040 0.000 0.993 126 T CA -0.384 61.703 62.100 -0.021 0.000 0.970 126 T CB 1.730 70.578 68.868 -0.033 0.000 0.950 126 T HN 0.388 nan 8.240 nan 0.000 0.441 127 V N 2.829 122.687 119.914 -0.093 0.000 2.472 127 V HA 0.378 4.549 4.120 0.084 0.000 0.290 127 V C 0.601 176.635 176.094 -0.100 0.000 1.037 127 V CA -0.975 61.230 62.300 -0.158 0.000 0.908 127 V CB 1.562 33.113 31.823 -0.453 0.000 0.985 127 V HN 0.841 nan 8.190 nan 0.000 0.454 128 E N 2.137 122.307 120.200 -0.050 0.000 2.373 128 E HA 0.049 4.450 4.350 0.084 0.000 0.267 128 E C -0.970 175.646 176.600 0.027 0.000 1.032 128 E CA -0.391 56.008 56.400 -0.003 0.000 0.889 128 E CB 0.803 30.514 29.700 0.018 0.000 0.984 128 E HN 0.698 nan 8.360 nan 0.000 0.425 129 D N 3.855 124.285 120.400 0.051 0.000 2.456 129 D HA 0.071 4.761 4.640 0.084 0.000 0.219 129 D C -0.595 175.763 176.300 0.098 0.000 1.126 129 D CA -0.150 53.906 54.000 0.094 0.000 0.890 129 D CB 0.391 41.245 40.800 0.090 0.000 1.025 129 D HN 0.355 nan 8.370 nan 0.000 0.511 130 E N 2.378 122.646 120.200 0.112 0.000 2.413 130 E HA 0.062 4.462 4.350 0.084 0.000 0.263 130 E C 0.171 176.835 176.600 0.106 0.000 1.015 130 E CA -0.345 56.116 56.400 0.101 0.000 0.916 130 E CB 0.732 30.492 29.700 0.101 0.000 0.947 130 E HN 0.424 nan 8.360 nan 0.000 0.440 131 R N 1.408 121.962 120.500 0.089 0.000 2.532 131 R HA 0.392 4.782 4.340 0.084 0.000 0.272 131 R C 0.269 176.587 176.300 0.030 0.000 1.032 131 R CA -0.707 55.443 56.100 0.083 0.000 1.089 131 R CB 0.992 31.363 30.300 0.118 0.000 1.098 131 R HN 0.503 nan 8.270 nan 0.000 0.526 132 T N -1.680 112.860 114.554 -0.024 0.000 2.819 132 T HA 0.357 4.757 4.350 0.084 0.000 0.271 132 T C 0.653 175.102 174.700 -0.419 0.000 0.986 132 T CA -1.024 61.028 62.100 -0.080 0.000 0.989 132 T CB 0.610 69.518 68.868 0.067 0.000 1.396 132 T HN 0.463 nan 8.240 nan 0.000 0.597 133 L N 0.241 121.241 121.223 -0.372 0.000 2.728 133 L HA 0.387 4.778 4.340 0.084 0.000 0.238 133 L C 0.069 176.726 176.870 -0.357 0.000 1.143 133 L CA -0.223 54.246 54.840 -0.619 0.000 0.937 133 L CB 0.781 42.659 42.059 -0.301 0.000 1.225 133 L HN 0.385 nan 8.230 nan 0.000 0.507 134 V N 1.286 121.050 119.914 -0.250 0.000 2.405 134 V HA 0.140 4.310 4.120 0.084 0.000 0.264 134 V C 0.520 176.614 176.094 -0.001 0.000 1.048 134 V CA -0.178 62.019 62.300 -0.172 0.000 0.966 134 V CB 0.655 32.292 31.823 -0.309 0.000 1.015 134 V HN 0.259 nan 8.190 nan 0.000 0.477 135 R N 4.044 124.604 120.500 0.099 0.000 2.500 135 R HA 0.742 5.133 4.340 0.084 0.000 0.277 135 R C -0.280 176.063 176.300 0.072 0.000 1.026 135 R CA -0.585 55.631 56.100 0.192 0.000 1.058 135 R CB 0.846 31.278 30.300 0.220 0.000 1.078 135 R HN 0.725 nan 8.270 nan 0.000 0.509 136 R N 2.009 122.546 120.500 0.062 0.000 2.563 136 R HA 0.200 4.591 4.340 0.084 0.000 0.262 136 R C -1.378 174.930 176.300 0.013 0.000 1.128 136 R CA -0.460 55.653 56.100 0.021 0.000 0.969 136 R CB 0.653 30.958 30.300 0.008 0.000 1.251 136 R HN 0.754 nan 8.270 nan 0.000 0.442 137 N N 2.713 121.414 118.700 0.001 0.000 2.716 137 N HA -0.269 4.521 4.740 0.084 0.000 0.250 137 N C -0.776 174.726 175.510 -0.014 0.000 1.033 137 N CA 1.588 54.635 53.050 -0.006 0.000 0.727 137 N CB -1.013 37.470 38.487 -0.006 0.000 0.950 137 N HN 0.886 nan 8.380 nan 0.000 0.541 138 N N -1.854 116.835 118.700 -0.019 0.000 2.747 138 N HA -0.215 4.576 4.740 0.084 0.000 0.249 138 N C -1.070 174.393 175.510 -0.077 0.000 1.107 138 N CA 1.710 54.732 53.050 -0.046 0.000 0.707 138 N CB -0.597 37.863 38.487 -0.045 0.000 1.054 138 N HN 0.588 nan 8.380 nan 0.000 0.555 139 T N -0.731 113.795 114.554 -0.046 0.000 2.923 139 T HA 0.509 4.909 4.350 0.084 0.000 0.311 139 T C -1.235 173.522 174.700 0.096 0.000 1.183 139 T CA -0.612 61.459 62.100 -0.049 0.000 1.020 139 T CB 0.270 69.130 68.868 -0.012 0.000 1.165 139 T HN 0.059 nan 8.240 nan 0.000 0.482 140 F N 3.520 123.473 119.950 0.005 0.000 2.456 140 F HA 0.447 5.024 4.527 0.083 0.000 0.358 140 F C 0.703 176.509 175.800 0.009 0.000 1.095 140 F CA -1.423 56.581 58.000 0.007 0.000 1.216 140 F CB 0.380 39.392 39.000 0.020 0.000 1.125 140 F HN 0.380 nan 8.300 nan 0.000 0.549 141 L N 2.910 124.238 121.223 0.176 0.000 2.399 141 L HA 0.351 4.742 4.340 0.084 0.000 0.266 141 L C 0.557 177.475 176.870 0.081 0.000 1.114 141 L CA -0.519 54.372 54.840 0.085 0.000 0.804 141 L CB 1.376 43.444 42.059 0.016 0.000 1.146 141 L HN 0.678 nan 8.230 nan 0.000 0.451 142 S N 1.183 116.938 115.700 0.091 0.000 2.690 142 S HA 0.254 4.774 4.470 0.084 0.000 0.291 142 S C 0.752 175.441 174.600 0.148 0.000 1.138 142 S CA -0.732 57.536 58.200 0.114 0.000 1.013 142 S CB 1.547 64.814 63.200 0.112 0.000 1.053 142 S HN 0.513 nan 8.310 nan 0.000 0.539 143 L N 0.990 122.333 121.223 0.200 0.000 2.051 143 L HA -0.048 4.343 4.340 0.084 0.000 0.214 143 L C 2.711 179.773 176.870 0.320 0.000 1.076 143 L CA 1.997 57.021 54.840 0.307 0.000 0.758 143 L CB -0.927 41.302 42.059 0.283 0.000 0.890 143 L HN 0.893 nan 8.230 nan 0.000 0.433 144 R N -0.424 120.211 120.500 0.225 0.000 2.115 144 R HA -0.099 4.292 4.340 0.084 0.000 0.226 144 R C 1.883 178.272 176.300 0.149 0.000 1.100 144 R CA 1.335 57.551 56.100 0.192 0.000 0.980 144 R CB -0.633 29.762 30.300 0.159 0.000 0.875 144 R HN 0.374 nan 8.270 nan 0.000 0.445 145 D N -0.643 119.828 120.400 0.118 0.000 2.097 145 D HA -0.107 4.583 4.640 0.084 0.000 0.197 145 D C 1.763 178.093 176.300 0.051 0.000 0.984 145 D CA 1.553 55.597 54.000 0.073 0.000 0.826 145 D CB 0.028 40.863 40.800 0.058 0.000 0.973 145 D HN 0.094 nan 8.370 nan 0.000 0.460 146 V N 0.123 120.057 119.914 0.033 0.000 2.453 146 V HA -0.156 4.014 4.120 0.084 0.000 0.247 146 V C 1.903 177.926 176.094 -0.120 0.000 1.048 146 V CA 1.214 63.459 62.300 -0.090 0.000 1.049 146 V CB -0.406 31.298 31.823 -0.199 0.000 0.672 146 V HN 0.068 nan 8.190 nan 0.000 0.457 147 F N 0.038 120.089 119.950 0.168 0.000 2.656 147 F HA 0.476 5.054 4.527 0.085 0.000 0.291 147 F C 1.902 177.773 175.800 0.119 0.000 1.122 147 F CA 0.524 58.615 58.000 0.151 0.000 1.427 147 F CB -0.664 38.341 39.000 0.008 0.000 1.125 147 F HN 0.256 nan 8.300 nan 0.000 0.583 148 G N 1.109 110.046 108.800 0.229 0.000 2.634 148 G HA2 -0.388 3.622 3.960 0.084 0.000 0.309 148 G HA3 -0.388 3.622 3.960 0.084 0.000 0.309 148 G C 1.281 176.254 174.900 0.122 0.000 1.265 148 G CA 0.560 45.746 45.100 0.144 0.000 0.998 148 G HN 0.145 nan 8.290 nan 0.000 0.551 149 K N 1.071 121.525 120.400 0.090 0.000 2.442 149 K HA -0.021 4.350 4.320 0.084 0.000 0.198 149 K C 1.942 178.575 176.600 0.055 0.000 1.044 149 K CA 1.382 57.704 56.287 0.058 0.000 0.948 149 K CB -0.373 32.152 32.500 0.042 0.000 0.762 149 K HN 0.483 nan 8.250 nan 0.000 0.472 150 D N 0.434 120.896 120.400 0.102 0.000 2.224 150 D HA -0.084 4.607 4.640 0.084 0.000 0.205 150 D C 0.385 176.667 176.300 -0.030 0.000 0.965 150 D CA 0.338 54.386 54.000 0.080 0.000 0.852 150 D CB 0.029 40.949 40.800 0.199 0.000 0.947 150 D HN 0.023 nan 8.370 nan 0.000 0.494 151 L N 1.226 122.412 121.223 -0.062 0.000 2.281 151 L HA 0.311 4.702 4.340 0.084 0.000 0.285 151 L C -0.538 176.178 176.870 -0.256 0.000 1.074 151 L CA 0.031 54.727 54.840 -0.240 0.000 0.817 151 L CB 0.545 42.441 42.059 -0.271 0.000 1.168 151 L HN -0.166 nan 8.230 nan 0.000 0.434 152 I N 5.011 125.403 120.570 -0.297 0.000 2.530 152 I HA 0.313 4.534 4.170 0.084 0.000 0.297 152 I C -1.108 174.859 176.117 -0.250 0.000 1.011 152 I CA -0.763 60.413 61.300 -0.207 0.000 1.107 152 I CB 1.647 39.594 38.000 -0.089 0.000 1.285 152 I HN 0.471 nan 8.210 nan 0.000 0.436 153 Y N 2.828 123.155 120.300 0.045 0.000 2.446 153 Y HA 0.472 5.072 4.550 0.085 0.000 0.338 153 Y C 0.218 176.282 175.900 0.274 0.000 1.055 153 Y CA -0.610 57.586 58.100 0.160 0.000 1.101 153 Y CB 2.182 40.772 38.460 0.216 0.000 1.221 153 Y HN 0.334 nan 8.280 nan 0.000 0.460 154 T N 4.290 119.094 114.554 0.417 0.000 2.824 154 T HA 0.458 4.859 4.350 0.084 0.000 0.282 154 T C -1.424 173.273 174.700 -0.005 0.000 0.993 154 T CA -0.554 61.659 62.100 0.187 0.000 0.967 154 T CB 1.078 69.964 68.868 0.031 0.000 0.960 154 T HN 0.371 nan 8.240 nan 0.000 0.441 155 L N 3.782 124.822 121.223 -0.304 0.000 2.317 155 L HA 0.649 5.040 4.340 0.084 0.000 0.281 155 L C -1.706 175.007 176.870 -0.262 0.000 1.024 155 L CA -0.573 53.991 54.840 -0.461 0.000 0.810 155 L CB 0.685 42.084 42.059 -1.100 0.000 1.240 155 L HN 0.602 nan 8.230 nan 0.000 0.427 156 Y N 5.222 125.604 120.300 0.136 0.000 2.341 156 Y HA 0.576 5.177 4.550 0.084 0.000 0.338 156 Y C -0.926 175.227 175.900 0.422 0.000 0.965 156 Y CA -0.344 57.897 58.100 0.234 0.000 1.108 156 Y CB 1.449 40.039 38.460 0.217 0.000 1.180 156 Y HN 0.557 nan 8.280 nan 0.000 0.458 157 Y N 0.985 121.462 120.300 0.295 0.000 2.504 157 Y HA 0.761 5.362 4.550 0.084 0.000 0.344 157 Y C -1.458 174.607 175.900 0.276 0.000 1.023 157 Y CA -2.349 55.836 58.100 0.141 0.000 1.020 157 Y CB 0.783 39.148 38.460 -0.159 0.000 1.282 157 Y HN 0.663 nan 8.280 nan 0.000 0.454 158 W N 1.043 122.357 121.300 0.024 0.000 3.038 158 W HA 0.827 5.537 4.660 0.084 0.000 0.347 158 W C -1.860 174.817 176.519 0.263 0.000 1.219 158 W CA -1.687 55.703 57.345 0.076 0.000 1.142 158 W CB 1.183 30.638 29.460 -0.008 0.000 1.484 158 W HN 0.430 nan 8.180 nan 0.000 0.586 159 K N 1.434 122.009 120.400 0.291 0.000 2.205 159 K HA 0.325 4.695 4.320 0.084 0.000 0.279 159 K C 0.942 177.524 176.600 -0.031 0.000 1.027 159 K CA -0.074 56.205 56.287 -0.013 0.000 0.932 159 K CB 1.426 33.911 32.500 -0.026 0.000 1.032 159 K HN 0.555 nan 8.250 nan 0.000 0.466 160 S N 1.232 116.811 115.700 -0.201 0.000 2.343 160 S HA -0.276 4.245 4.470 0.084 0.000 0.324 160 S C 0.994 175.625 174.600 0.051 0.000 1.144 160 S CA 2.190 60.311 58.200 -0.131 0.000 1.548 160 S CB -0.360 62.761 63.200 -0.132 0.000 1.368 160 S HN 0.670 nan 8.310 nan 0.000 0.477 161 S N 0.325 116.053 115.700 0.047 0.000 2.537 161 S HA 0.458 4.978 4.470 0.084 0.000 0.246 161 S C 0.050 174.701 174.600 0.085 0.000 1.036 161 S CA -0.332 57.914 58.200 0.078 0.000 1.041 161 S CB 0.618 63.837 63.200 0.032 0.000 0.799 161 S HN 0.372 nan 8.310 nan 0.000 0.456 162 S N 0.873 116.656 115.700 0.139 0.000 2.713 162 S HA 0.523 5.043 4.470 0.084 0.000 0.296 162 S C 1.178 175.830 174.600 0.086 0.000 1.114 162 S CA -0.225 58.035 58.200 0.100 0.000 0.997 162 S CB 1.052 64.309 63.200 0.096 0.000 1.249 162 S HN 0.387 nan 8.310 nan 0.000 0.534 163 S N -0.735 114.980 115.700 0.026 0.000 2.604 163 S HA 0.364 4.885 4.470 0.084 0.000 0.235 163 S C 0.629 175.172 174.600 -0.095 0.000 1.043 163 S CA -0.041 58.121 58.200 -0.063 0.000 0.997 163 S CB 0.081 63.240 63.200 -0.068 0.000 0.956 163 S HN 0.765 nan 8.310 nan 0.000 0.535 164 G N 1.284 110.070 108.800 -0.022 0.000 2.367 164 G HA2 0.598 4.609 3.960 0.084 0.000 0.314 164 G HA3 0.598 4.609 3.960 0.084 0.000 0.314 164 G C -0.940 173.957 174.900 -0.005 0.000 1.130 164 G CA -0.701 44.378 45.100 -0.035 0.000 0.864 164 G HN 0.260 nan 8.290 nan 0.000 0.486 165 K N 1.260 121.632 120.400 -0.047 0.000 2.208 165 K HA 0.516 4.887 4.320 0.084 0.000 0.247 165 K C -0.281 176.250 176.600 -0.116 0.000 0.953 165 K CA -0.865 55.414 56.287 -0.014 0.000 0.837 165 K CB 2.097 34.609 32.500 0.021 0.000 1.131 165 K HN 0.279 nan 8.250 nan 0.000 0.431 166 K N 1.011 121.197 120.400 -0.358 0.000 2.350 166 K HA 0.458 4.829 4.320 0.084 0.000 0.241 166 K C -0.412 175.914 176.600 -0.457 0.000 0.994 166 K CA -0.686 55.301 56.287 -0.500 0.000 0.839 166 K CB 2.135 34.121 32.500 -0.857 0.000 1.244 166 K HN 0.855 nan 8.250 nan 0.000 0.443 167 T N -2.509 111.922 114.554 -0.205 0.000 2.906 167 T HA 0.846 5.246 4.350 0.084 0.000 0.295 167 T C -0.879 173.864 174.700 0.071 0.000 1.075 167 T CA -0.977 61.051 62.100 -0.121 0.000 1.005 167 T CB 2.044 70.751 68.868 -0.268 0.000 1.136 167 T HN 0.605 nan 8.240 nan 0.000 0.498 168 A N 1.600 124.457 122.820 0.061 0.000 2.549 168 A HA 0.805 5.175 4.320 0.084 0.000 0.297 168 A C -1.118 176.625 177.584 0.264 0.000 1.061 168 A CA -1.036 51.097 52.037 0.160 0.000 0.690 168 A CB 1.573 20.690 19.000 0.195 0.000 1.287 168 A HN 0.734 nan 8.150 nan 0.000 0.402 169 K N 0.391 120.950 120.400 0.265 0.000 2.328 169 K HA 0.837 5.207 4.320 0.084 0.000 0.246 169 K C -1.009 175.654 176.600 0.105 0.000 0.955 169 K CA -0.508 55.925 56.287 0.244 0.000 0.817 169 K CB 2.198 34.760 32.500 0.102 0.000 1.208 169 K HN 0.722 nan 8.250 nan 0.000 0.432 170 T N 0.121 114.658 114.554 -0.029 0.000 2.889 170 T HA 0.220 4.621 4.350 0.084 0.000 0.315 170 T C -0.579 174.060 174.700 -0.101 0.000 1.291 170 T CA -0.737 61.229 62.100 -0.223 0.000 1.028 170 T CB 0.759 69.211 68.868 -0.693 0.000 1.235 170 T HN 0.756 nan 8.240 nan 0.000 0.491 171 N N 1.686 120.336 118.700 -0.084 0.000 2.234 171 N HA 0.133 4.924 4.740 0.084 0.000 0.227 171 N C 0.387 175.887 175.510 -0.016 0.000 1.151 171 N CA -0.357 52.673 53.050 -0.034 0.000 0.865 171 N CB 0.698 39.170 38.487 -0.024 0.000 1.066 171 N HN 0.689 nan 8.380 nan 0.000 0.515 172 T N -1.782 112.742 114.554 -0.049 0.000 2.678 172 T HA 0.378 4.779 4.350 0.084 0.000 0.260 172 T C 0.070 174.755 174.700 -0.026 0.000 0.932 172 T CA -0.483 61.597 62.100 -0.032 0.000 1.043 172 T CB 0.794 69.618 68.868 -0.074 0.000 1.413 172 T HN -0.131 nan 8.240 nan 0.000 0.568 173 N N 0.326 118.992 118.700 -0.056 0.000 2.273 173 N HA 0.345 5.136 4.740 0.084 0.000 0.231 173 N C -0.819 174.584 175.510 -0.178 0.000 1.134 173 N CA -0.207 52.783 53.050 -0.100 0.000 0.856 173 N CB 0.442 38.905 38.487 -0.040 0.000 1.068 173 N HN 0.567 nan 8.380 nan 0.000 0.510 174 E N -0.286 119.761 120.200 -0.255 0.000 2.292 174 E HA 0.383 4.784 4.350 0.084 0.000 0.272 174 E C -1.164 175.207 176.600 -0.381 0.000 0.881 174 E CA -0.600 55.668 56.400 -0.219 0.000 0.754 174 E CB 1.722 31.351 29.700 -0.120 0.000 1.201 174 E HN -0.045 nan 8.360 nan 0.000 0.425 175 F N 1.739 121.626 119.950 -0.105 0.000 2.522 175 F HA 0.532 5.109 4.527 0.084 0.000 0.324 175 F C -0.497 175.226 175.800 -0.128 0.000 1.077 175 F CA -0.984 56.947 58.000 -0.116 0.000 0.944 175 F CB 1.297 40.199 39.000 -0.165 0.000 1.175 175 F HN 0.215 nan 8.300 nan 0.000 0.468 176 L N 5.155 126.419 121.223 0.068 0.000 2.457 176 L HA 0.579 4.969 4.340 0.084 0.000 0.266 176 L C -0.864 175.990 176.870 -0.026 0.000 0.979 176 L CA -0.381 54.459 54.840 -0.000 0.000 0.857 176 L CB 0.899 42.953 42.059 -0.008 0.000 1.213 176 L HN 0.513 nan 8.230 nan 0.000 0.418 177 I N -0.512 120.000 120.570 -0.097 0.000 2.562 177 I HA 0.542 4.763 4.170 0.084 0.000 0.301 177 I C -0.679 175.381 176.117 -0.095 0.000 1.003 177 I CA -0.680 60.523 61.300 -0.161 0.000 1.127 177 I CB 1.895 39.618 38.000 -0.463 0.000 1.304 177 I HN 0.383 nan 8.210 nan 0.000 0.446 178 D N 4.729 125.102 120.400 -0.045 0.000 2.325 178 D HA 0.176 4.866 4.640 0.084 0.000 0.251 178 D C -0.558 175.776 176.300 0.057 0.000 1.196 178 D CA 0.174 54.184 54.000 0.017 0.000 0.866 178 D CB 2.205 43.028 40.800 0.039 0.000 1.101 178 D HN 0.381 nan 8.370 nan 0.000 0.476 179 V N 3.723 123.699 119.914 0.104 0.000 2.481 179 V HA 0.101 4.272 4.120 0.084 0.000 0.286 179 V C -0.631 175.574 176.094 0.186 0.000 1.042 179 V CA -0.789 61.656 62.300 0.243 0.000 0.928 179 V CB 1.690 33.687 31.823 0.291 0.000 0.986 179 V HN 0.435 nan 8.190 nan 0.000 0.462 180 D N 5.660 126.190 120.400 0.216 0.000 2.422 180 D HA 0.144 4.835 4.640 0.084 0.000 0.227 180 D C 0.055 176.390 176.300 0.059 0.000 1.190 180 D CA -0.326 53.745 54.000 0.117 0.000 0.905 180 D CB 0.517 41.386 40.800 0.115 0.000 1.034 180 D HN 0.576 nan 8.370 nan 0.000 0.507 181 K N 1.326 121.752 120.400 0.045 0.000 2.600 181 K HA 0.100 4.470 4.320 0.084 0.000 0.280 181 K C 1.358 177.949 176.600 -0.014 0.000 0.971 181 K CA 1.510 57.806 56.287 0.015 0.000 1.053 181 K CB -0.020 32.491 32.500 0.019 0.000 0.856 181 K HN 0.660 nan 8.250 nan 0.000 0.495 182 G N 2.210 110.988 108.800 -0.037 0.000 2.490 182 G HA2 -0.203 3.808 3.960 0.084 0.000 0.214 182 G HA3 -0.203 3.808 3.960 0.084 0.000 0.214 182 G C -0.566 174.272 174.900 -0.104 0.000 1.151 182 G CA -0.064 45.005 45.100 -0.052 0.000 0.684 182 G HN 0.605 nan 8.290 nan 0.000 0.518 183 E N 1.497 121.606 120.200 -0.152 0.000 2.354 183 E HA 0.430 4.831 4.350 0.084 0.000 0.269 183 E C 0.018 176.347 176.600 -0.451 0.000 1.036 183 E CA -0.469 55.744 56.400 -0.311 0.000 0.876 183 E CB 0.894 30.361 29.700 -0.388 0.000 1.009 183 E HN 0.527 nan 8.360 nan 0.000 0.416 184 N N 2.436 120.832 118.700 -0.508 0.000 2.342 184 N HA 0.188 4.979 4.740 0.084 0.000 0.293 184 N C -1.297 173.829 175.510 -0.641 0.000 1.026 184 N CA -0.265 52.517 53.050 -0.447 0.000 0.857 184 N CB 0.758 39.094 38.487 -0.253 0.000 1.256 184 N HN 0.173 nan 8.380 nan 0.000 0.484 185 Y N 0.698 120.777 120.300 -0.369 0.000 2.602 185 Y HA 0.527 5.128 4.550 0.085 0.000 0.330 185 Y C 0.347 175.574 175.900 -1.122 0.000 1.114 185 Y CA -0.606 57.077 58.100 -0.695 0.000 1.182 185 Y CB 1.395 39.428 38.460 -0.711 0.000 1.305 185 Y HN 0.388 nan 8.280 nan 0.000 0.502 186 c N 1.456 119.292 118.600 -1.273 0.000 2.712 186 c HA 0.766 5.387 4.570 0.084 0.000 0.308 186 c C -1.049 172.036 174.090 -1.676 0.000 1.201 186 c CA -1.140 54.310 56.329 -1.466 0.000 1.554 186 c CB 0.393 42.054 42.510 -1.416 0.000 2.117 186 c HN 0.609 nan 8.230 nan 0.000 0.480 187 F N 0.576 120.179 119.950 -0.580 0.000 2.640 187 F HA 0.793 5.371 4.527 0.084 0.000 0.324 187 F C 0.289 176.076 175.800 -0.020 0.000 1.077 187 F CA -0.701 57.130 58.000 -0.283 0.000 0.965 187 F CB 1.526 40.374 39.000 -0.253 0.000 1.351 187 F HN 0.464 nan 8.300 nan 0.000 0.487 188 S N 0.588 116.504 115.700 0.360 0.000 2.548 188 S HA 0.704 5.225 4.470 0.084 0.000 0.278 188 S C -1.612 173.164 174.600 0.293 0.000 1.150 188 S CA -0.710 57.679 58.200 0.317 0.000 0.907 188 S CB 1.262 64.685 63.200 0.372 0.000 1.108 188 S HN 0.834 nan 8.310 nan 0.000 0.459 189 V N 2.075 122.114 119.914 0.208 0.000 2.815 189 V HA 0.849 5.020 4.120 0.084 0.000 0.314 189 V C -0.709 175.534 176.094 0.248 0.000 1.064 189 V CA -0.618 61.804 62.300 0.204 0.000 0.952 189 V CB 1.728 33.613 31.823 0.103 0.000 1.020 189 V HN 0.917 nan 8.190 nan 0.000 0.439 190 Q N 1.730 121.714 119.800 0.307 0.000 2.331 190 Q HA 0.764 5.155 4.340 0.084 0.000 0.272 190 Q C -0.968 175.196 176.000 0.273 0.000 1.062 190 Q CA -0.696 55.267 55.803 0.267 0.000 0.806 190 Q CB 2.357 31.268 28.738 0.290 0.000 1.312 190 Q HN 1.327 nan 8.270 nan 0.000 0.431 191 A N 2.537 125.460 122.820 0.172 0.000 2.309 191 A HA 0.729 5.099 4.320 0.084 0.000 0.298 191 A C -1.121 176.409 177.584 -0.090 0.000 1.165 191 A CA -0.474 51.561 52.037 -0.003 0.000 0.821 191 A CB 1.502 20.462 19.000 -0.066 0.000 1.102 191 A HN 0.522 nan 8.150 nan 0.000 0.500 192 V N 3.544 123.352 119.914 -0.175 0.000 2.891 192 V HA 0.538 4.709 4.120 0.084 0.000 0.304 192 V C -1.393 174.579 176.094 -0.205 0.000 1.171 192 V CA -0.508 61.704 62.300 -0.147 0.000 0.943 192 V CB 1.889 33.678 31.823 -0.057 0.000 1.037 192 V HN 0.758 nan 8.190 nan 0.000 0.427 193 I N 9.020 129.468 120.570 -0.203 0.000 2.460 193 I HA 0.376 4.596 4.170 0.084 0.000 0.277 193 I C -1.295 174.754 176.117 -0.113 0.000 1.057 193 I CA -1.688 59.492 61.300 -0.199 0.000 1.179 193 I CB 2.188 40.012 38.000 -0.294 0.000 1.329 193 I HN 0.561 nan 8.210 nan 0.000 0.478 194 P HA -0.217 nan 4.420 nan 0.000 0.217 194 P C 1.267 178.550 177.300 -0.029 0.000 1.148 194 P CA 1.442 64.517 63.100 -0.043 0.000 0.828 194 P CB 0.120 31.802 31.700 -0.030 0.000 0.783 195 S N -1.779 113.907 115.700 -0.023 0.000 2.603 195 S HA 0.001 4.521 4.470 0.084 0.000 0.229 195 S C 1.111 175.708 174.600 -0.005 0.000 0.972 195 S CA -0.104 58.094 58.200 -0.004 0.000 0.935 195 S CB -0.683 62.528 63.200 0.018 0.000 0.769 195 S HN 0.121 nan 8.310 nan 0.000 0.536 196 R N 1.019 121.503 120.500 -0.025 0.000 2.531 196 R HA 0.334 4.724 4.340 0.084 0.000 0.273 196 R C 1.414 177.704 176.300 -0.017 0.000 1.070 196 R CA 0.530 56.615 56.100 -0.026 0.000 1.112 196 R CB 0.652 30.919 30.300 -0.055 0.000 1.049 196 R HN 0.451 nan 8.270 nan 0.000 0.508 197 T N -2.487 112.061 114.554 -0.010 0.000 3.023 197 T HA 0.128 4.529 4.350 0.084 0.000 0.253 197 T C 1.034 175.732 174.700 -0.003 0.000 1.038 197 T CA 0.074 62.171 62.100 -0.004 0.000 0.962 197 T CB 0.288 69.157 68.868 0.003 0.000 1.018 197 T HN 0.325 nan 8.240 nan 0.000 0.521 198 V N 0.408 120.317 119.914 -0.008 0.000 4.822 198 V HA 0.436 4.606 4.120 0.084 0.000 0.163 198 V C 0.279 176.365 176.094 -0.013 0.000 0.972 198 V CA -0.682 61.616 62.300 -0.003 0.000 1.430 198 V CB -0.628 31.202 31.823 0.011 0.000 2.168 198 V HN 0.197 nan 8.190 nan 0.000 0.434 199 N N 1.039 119.727 118.700 -0.021 0.000 3.050 199 N HA 0.246 5.037 4.740 0.084 0.000 0.289 199 N C 1.011 176.482 175.510 -0.065 0.000 1.209 199 N CA -0.219 52.811 53.050 -0.033 0.000 1.154 199 N CB 0.134 38.606 38.487 -0.025 0.000 1.444 199 N HN 0.312 nan 8.380 nan 0.000 0.529 200 R N 0.823 121.289 120.500 -0.057 0.000 2.096 200 R HA -0.035 4.356 4.340 0.084 0.000 0.235 200 R C 0.226 176.474 176.300 -0.086 0.000 1.127 200 R CA 1.128 57.184 56.100 -0.073 0.000 0.968 200 R CB 0.032 30.304 30.300 -0.047 0.000 0.861 200 R HN 0.339 nan 8.270 nan 0.000 0.440 201 K N 0.001 120.364 120.400 -0.062 0.000 2.400 201 K HA 0.270 4.641 4.320 0.084 0.000 0.246 201 K C -0.537 176.036 176.600 -0.045 0.000 0.995 201 K CA -0.579 55.678 56.287 -0.050 0.000 0.840 201 K CB 2.262 34.754 32.500 -0.013 0.000 1.293 201 K HN -0.029 nan 8.250 nan 0.000 0.445 202 S N -0.809 114.874 115.700 -0.027 0.000 2.747 202 S HA 0.425 4.946 4.470 0.084 0.000 0.300 202 S C 0.224 174.831 174.600 0.011 0.000 1.121 202 S CA -0.672 57.520 58.200 -0.013 0.000 0.995 202 S CB 1.125 64.325 63.200 -0.001 0.000 1.113 202 S HN 0.626 nan 8.310 nan 0.000 0.547 203 T N -0.667 113.896 114.554 0.014 0.000 2.754 203 T HA 0.386 4.786 4.350 0.084 0.000 0.286 203 T C -0.488 174.234 174.700 0.037 0.000 0.997 203 T CA -0.509 61.600 62.100 0.015 0.000 0.982 203 T CB -0.391 68.482 68.868 0.009 0.000 1.027 203 T HN 0.650 nan 8.240 nan 0.000 0.529 204 D N 0.787 121.203 120.400 0.026 0.000 2.313 204 D HA 0.411 5.101 4.640 0.084 0.000 0.247 204 D C 0.567 176.907 176.300 0.066 0.000 1.094 204 D CA -0.156 53.873 54.000 0.050 0.000 0.925 204 D CB 0.720 41.521 40.800 0.003 0.000 1.188 204 D HN 0.739 nan 8.370 nan 0.000 0.430 205 S N 0.827 116.584 115.700 0.096 0.000 2.634 205 S HA 0.468 4.989 4.470 0.084 0.000 0.261 205 S C -2.437 172.218 174.600 0.092 0.000 1.271 205 S CA -1.221 57.035 58.200 0.093 0.000 0.985 205 S CB 0.642 63.905 63.200 0.104 0.000 0.968 205 S HN 0.116 nan 8.310 nan 0.000 0.568 206 P HA 0.276 nan 4.420 nan 0.000 0.272 206 P C -0.900 176.470 177.300 0.117 0.000 1.223 206 P CA -0.541 62.613 63.100 0.089 0.000 0.784 206 P CB 0.405 32.152 31.700 0.078 0.000 0.923 207 V N 3.344 123.334 119.914 0.126 0.000 2.614 207 V HA 0.114 4.284 4.120 0.084 0.000 0.291 207 V C 0.569 176.728 176.094 0.107 0.000 1.049 207 V CA 0.322 62.711 62.300 0.148 0.000 1.038 207 V CB 0.363 32.304 31.823 0.198 0.000 0.980 207 V HN 0.484 nan 8.190 nan 0.000 0.481 208 E N 2.613 122.867 120.200 0.090 0.000 2.199 208 E HA 0.447 4.848 4.350 0.084 0.000 0.265 208 E C -1.263 175.275 176.600 -0.104 0.000 0.882 208 E CA -0.288 56.177 56.400 0.110 0.000 0.759 208 E CB 1.966 31.831 29.700 0.274 0.000 1.148 208 E HN 0.657 nan 8.360 nan 0.000 0.412 209 c N 2.733 121.264 118.600 -0.115 0.000 2.529 209 c HA 0.532 5.153 4.570 0.084 0.000 0.329 209 c C 0.398 174.370 174.090 -0.196 0.000 1.194 209 c CA -0.738 55.405 56.329 -0.309 0.000 1.779 209 c CB 0.884 43.262 42.510 -0.219 0.000 2.322 209 c HN 0.661 nan 8.230 nan 0.000 0.500 210 M N 2.785 122.207 119.600 -0.298 0.000 2.146 210 M HA 0.522 5.053 4.480 0.084 0.000 0.357 210 M C 0.629 176.931 176.300 0.004 0.000 1.261 210 M CA 0.908 56.189 55.300 -0.032 0.000 1.106 210 M CB 0.390 32.961 32.600 -0.048 0.000 1.612 210 M HN 1.097 nan 8.290 nan 0.000 0.470 211 G N 0.000 108.853 108.800 0.088 0.000 5.446 211 G HA2 0.000 4.011 3.960 0.084 0.000 0.244 211 G HA3 0.000 4.011 3.960 0.084 0.000 0.244 211 G CA 0.000 45.123 45.100 0.039 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925