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 1uz8_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSNGI TYLYWYLQKP GQSPQLLIYQ DATA SEQUENCE MSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGVYYcAQ NLEVPWTFGG DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.009 0.000 2.045 1 D CA 0.000 54.004 54.000 0.007 0.000 0.868 1 D CB 0.000 40.812 40.800 0.019 0.000 0.688 2 I N 0.969 121.540 120.570 0.002 0.000 2.396 2 I HA 0.256 4.427 4.170 0.001 0.000 0.289 2 I C -0.190 175.942 176.117 0.025 0.000 1.056 2 I CA -0.634 60.672 61.300 0.008 0.000 1.365 2 I CB 0.874 38.870 38.000 -0.007 0.000 1.407 2 I HN 0.109 nan 8.210 nan 0.000 0.509 3 V N 7.606 127.543 119.914 0.037 0.000 2.406 3 V HA 0.275 4.396 4.120 0.001 0.000 0.272 3 V C 0.404 176.538 176.094 0.068 0.000 1.043 3 V CA -0.475 61.856 62.300 0.053 0.000 0.915 3 V CB 0.955 32.806 31.823 0.048 0.000 0.988 3 V HN 0.563 nan 8.190 nan 0.000 0.466 4 M N 3.990 123.640 119.600 0.084 0.000 2.209 4 M HA 0.420 4.901 4.480 0.001 0.000 0.355 4 M C -0.100 176.271 176.300 0.117 0.000 1.171 4 M CA 0.018 55.382 55.300 0.106 0.000 1.069 4 M CB 1.182 33.842 32.600 0.099 0.000 1.622 4 M HN 0.534 nan 8.290 nan 0.000 0.459 5 T N 4.542 119.166 114.554 0.118 0.000 2.809 5 T HA 0.561 4.912 4.350 0.001 0.000 0.284 5 T C -0.352 174.423 174.700 0.125 0.000 0.992 5 T CA -0.779 61.385 62.100 0.106 0.000 0.957 5 T CB 1.450 70.363 68.868 0.076 0.000 0.942 5 T HN 0.656 nan 8.240 nan 0.000 0.439 6 Q N 1.729 121.604 119.800 0.125 0.000 2.389 6 Q HA 0.812 5.153 4.340 0.001 0.000 0.277 6 Q C -0.973 175.072 176.000 0.075 0.000 1.082 6 Q CA -1.363 54.520 55.803 0.133 0.000 0.810 6 Q CB 2.026 30.884 28.738 0.200 0.000 1.374 6 Q HN 0.612 nan 8.270 nan 0.000 0.422 7 A N 1.175 124.033 122.820 0.065 0.000 2.445 7 A HA 0.464 4.785 4.320 0.001 0.000 0.242 7 A C 1.044 178.592 177.584 -0.060 0.000 1.075 7 A CA 0.375 52.425 52.037 0.022 0.000 0.777 7 A CB 0.306 19.338 19.000 0.054 0.000 1.013 7 A HN 1.020 nan 8.150 nan 0.000 0.493 8 A N 1.676 124.377 122.820 -0.197 0.000 1.930 8 A HA 0.309 4.630 4.320 0.001 0.000 0.217 8 A C 0.335 177.502 177.584 -0.696 0.000 1.175 8 A CA 0.966 52.672 52.037 -0.552 0.000 0.627 8 A CB -0.300 18.162 19.000 -0.896 0.000 0.815 8 A HN 0.698 nan 8.150 nan 0.000 0.443 9 F N -0.849 119.125 119.950 0.040 0.000 2.546 9 F HA 0.548 5.075 4.527 0.001 0.000 0.320 9 F C 0.520 176.346 175.800 0.042 0.000 1.076 9 F CA -0.642 57.382 58.000 0.040 0.000 0.928 9 F CB 1.863 40.876 39.000 0.022 0.000 1.189 9 F HN 0.059 nan 8.300 nan 0.000 0.465 10 S N 0.556 116.393 115.700 0.229 0.000 2.664 10 S HA 0.559 5.029 4.470 0.001 0.000 0.304 10 S C -0.772 173.903 174.600 0.126 0.000 1.099 10 S CA -0.989 57.294 58.200 0.138 0.000 1.003 10 S CB 1.323 64.575 63.200 0.086 0.000 1.092 10 S HN 0.532 nan 8.310 nan 0.000 0.525 11 N N 2.283 121.032 118.700 0.083 0.000 2.458 11 N HA 0.321 5.061 4.740 0.001 0.000 0.258 11 N C -2.643 172.913 175.510 0.076 0.000 1.219 11 N CA -0.872 52.220 53.050 0.069 0.000 0.902 11 N CB 0.002 38.516 38.487 0.046 0.000 1.076 11 N HN 0.455 nan 8.380 nan 0.000 0.455 12 P HA -0.025 nan 4.420 nan 0.000 0.264 12 P C -0.874 176.471 177.300 0.075 0.000 1.183 12 P CA 0.156 63.328 63.100 0.121 0.000 0.763 12 P CB 0.543 32.353 31.700 0.184 0.000 0.807 13 V N 3.971 123.918 119.914 0.055 0.000 2.495 13 V HA 0.228 4.349 4.120 0.001 0.000 0.298 13 V C 0.295 176.388 176.094 -0.002 0.000 1.031 13 V CA -0.435 61.874 62.300 0.015 0.000 0.871 13 V CB 1.951 33.770 31.823 -0.007 0.000 0.988 13 V HN 0.479 nan 8.190 nan 0.000 0.432 14 T N 6.123 120.669 114.554 -0.013 0.000 2.888 14 T HA 0.315 4.665 4.350 0.001 0.000 0.301 14 T C 0.242 174.921 174.700 -0.036 0.000 1.001 14 T CA -0.105 61.979 62.100 -0.026 0.000 1.147 14 T CB 0.156 69.010 68.868 -0.023 0.000 0.931 14 T HN 0.368 nan 8.240 nan 0.000 0.541 15 L N 2.998 124.196 121.223 -0.041 0.000 2.578 15 L HA 0.230 4.570 4.340 0.001 0.000 0.279 15 L C 1.636 178.481 176.870 -0.041 0.000 1.227 15 L CA 0.875 55.691 54.840 -0.041 0.000 0.900 15 L CB -0.079 41.955 42.059 -0.042 0.000 1.144 15 L HN 1.087 nan 8.230 nan 0.000 0.496 16 G N 1.169 109.941 108.800 -0.046 0.000 2.217 16 G HA2 -0.292 3.669 3.960 0.001 0.000 0.246 16 G HA3 -0.292 3.669 3.960 0.001 0.000 0.246 16 G C 0.336 175.203 174.900 -0.056 0.000 0.990 16 G CA 0.320 45.391 45.100 -0.048 0.000 0.627 16 G HN 0.760 nan 8.290 nan 0.000 0.522 17 T N -2.084 112.436 114.554 -0.057 0.000 2.902 17 T HA 0.729 5.079 4.350 0.001 0.000 0.287 17 T C 0.346 174.996 174.700 -0.083 0.000 1.048 17 T CA 0.415 62.479 62.100 -0.061 0.000 0.941 17 T CB 1.838 70.677 68.868 -0.047 0.000 1.432 17 T HN 0.710 nan 8.240 nan 0.000 0.586 18 S N -0.494 115.156 115.700 -0.084 0.000 2.501 18 S HA 0.707 5.177 4.470 0.001 0.000 0.301 18 S C -0.584 173.951 174.600 -0.108 0.000 1.096 18 S CA -0.685 57.449 58.200 -0.110 0.000 1.063 18 S CB 0.513 63.653 63.200 -0.100 0.000 1.042 18 S HN 1.061 nan 8.310 nan 0.000 0.494 19 A N 2.731 125.464 122.820 -0.145 0.000 2.340 19 A HA 0.806 5.127 4.320 0.001 0.000 0.331 19 A C -0.608 176.876 177.584 -0.166 0.000 1.140 19 A CA -0.597 51.354 52.037 -0.143 0.000 0.801 19 A CB 1.371 20.269 19.000 -0.170 0.000 1.234 19 A HN 0.654 nan 8.150 nan 0.000 0.469 20 S N 1.794 117.415 115.700 -0.132 0.000 2.707 20 S HA 0.480 4.950 4.470 0.001 0.000 0.312 20 S C -0.598 173.932 174.600 -0.117 0.000 1.116 20 S CA -0.393 57.729 58.200 -0.131 0.000 1.078 20 S CB 0.510 63.664 63.200 -0.077 0.000 0.997 20 S HN 0.513 nan 8.310 nan 0.000 0.477 21 I N 2.642 123.103 120.570 -0.183 0.000 2.336 21 I HA 0.391 4.562 4.170 0.001 0.000 0.292 21 I C 0.534 176.659 176.117 0.014 0.000 0.991 21 I CA -0.227 61.009 61.300 -0.107 0.000 1.227 21 I CB 1.459 39.340 38.000 -0.197 0.000 1.366 21 I HN 0.425 nan 8.210 nan 0.000 0.466 22 S N 4.561 120.347 115.700 0.144 0.000 2.608 22 S HA 0.579 5.050 4.470 0.001 0.000 0.291 22 S C -0.637 174.193 174.600 0.384 0.000 1.146 22 S CA -0.429 57.912 58.200 0.235 0.000 1.043 22 S CB 1.965 65.245 63.200 0.132 0.000 1.037 22 S HN 0.792 nan 8.310 nan 0.000 0.520 23 c N 2.971 121.823 118.600 0.419 0.000 2.985 23 c HA 0.771 5.342 4.570 0.001 0.000 0.332 23 c C -1.038 173.194 174.090 0.236 0.000 1.164 23 c CA -0.713 55.848 56.329 0.386 0.000 1.347 23 c CB 0.987 43.774 42.510 0.462 0.000 1.764 23 c HN 1.116 nan 8.230 nan 0.000 0.489 24 R N 2.907 123.488 120.500 0.136 0.000 2.807 24 R HA 0.887 5.228 4.340 0.001 0.000 0.276 24 R C -0.991 175.373 176.300 0.107 0.000 0.979 24 R CA -0.094 55.995 56.100 -0.019 0.000 0.928 24 R CB 1.952 32.222 30.300 -0.050 0.000 1.191 24 R HN 0.899 nan 8.270 nan 0.000 0.471 25 S N 0.648 116.402 115.700 0.089 0.000 2.513 25 S HA 0.196 4.666 4.470 0.001 0.000 0.299 25 S C 0.593 175.232 174.600 0.064 0.000 1.087 25 S CA -0.356 57.932 58.200 0.147 0.000 1.012 25 S CB 1.824 65.194 63.200 0.283 0.000 1.044 25 S HN 0.802 nan 8.310 nan 0.000 0.485 26 S N 1.262 116.995 115.700 0.055 0.000 2.500 26 S HA -0.064 4.407 4.470 0.001 0.000 0.239 26 S C 1.260 175.876 174.600 0.027 0.000 0.989 26 S CA 0.942 59.161 58.200 0.032 0.000 0.951 26 S CB -0.653 62.564 63.200 0.029 0.000 0.759 26 S HN 1.369 nan 8.310 nan 0.000 0.523 27 S N 0.713 116.446 115.700 0.054 0.000 2.661 27 S HA 0.100 4.570 4.470 0.001 0.000 0.275 27 S C 1.040 175.665 174.600 0.042 0.000 1.075 27 S CA 0.046 58.268 58.200 0.037 0.000 1.251 27 S CB -0.652 62.561 63.200 0.022 0.000 1.167 27 S HN 0.557 nan 8.310 nan 0.000 0.648 28 N N 1.984 120.724 118.700 0.066 0.000 2.336 28 N HA 0.262 5.002 4.740 0.001 0.000 0.189 28 N C 1.378 176.910 175.510 0.038 0.000 1.113 28 N CA 0.989 54.074 53.050 0.059 0.000 0.858 28 N CB -0.070 38.471 38.487 0.091 0.000 0.970 28 N HN 0.809 nan 8.380 nan 0.000 0.471 29 G N 0.286 109.105 108.800 0.031 0.000 2.241 29 G HA2 -0.253 3.708 3.960 0.001 0.000 0.244 29 G HA3 -0.253 3.708 3.960 0.001 0.000 0.244 29 G C -0.081 174.796 174.900 -0.038 0.000 0.998 29 G CA 0.190 45.290 45.100 0.000 0.000 0.621 29 G HN 0.376 nan 8.290 nan 0.000 0.519 30 I N 1.912 122.442 120.570 -0.066 0.000 2.440 30 I HA 0.405 4.576 4.170 0.001 0.000 0.294 30 I C 0.302 176.244 176.117 -0.291 0.000 0.995 30 I CA -0.267 60.888 61.300 -0.241 0.000 1.306 30 I CB 1.572 39.329 38.000 -0.405 0.000 1.407 30 I HN 0.028 nan 8.210 nan 0.000 0.501 31 T N 5.498 119.843 114.554 -0.350 0.000 2.749 31 T HA 0.290 4.640 4.350 0.001 0.000 0.287 31 T C -0.351 174.063 174.700 -0.477 0.000 0.970 31 T CA -0.163 61.777 62.100 -0.266 0.000 0.980 31 T CB 0.189 68.957 68.868 -0.166 0.000 0.924 31 T HN 0.215 nan 8.240 nan 0.000 0.456 32 Y N 3.262 123.421 120.300 -0.234 0.000 2.826 32 Y HA 0.417 4.967 4.550 0.000 0.000 0.371 32 Y C 0.029 175.694 175.900 -0.391 0.000 1.252 32 Y CA -0.751 57.178 58.100 -0.286 0.000 1.813 32 Y CB -0.137 38.232 38.460 -0.152 0.000 1.913 32 Y HN 0.415 nan 8.280 nan 0.000 0.447 33 L N 0.995 121.865 121.223 -0.589 0.000 2.334 33 L HA 0.623 4.963 4.340 0.001 0.000 0.276 33 L C -1.537 174.862 176.870 -0.785 0.000 1.014 33 L CA -0.913 53.544 54.840 -0.639 0.000 0.815 33 L CB 0.860 42.397 42.059 -0.869 0.000 1.268 33 L HN 0.123 nan 8.230 nan 0.000 0.428 34 Y N 2.047 122.118 120.300 -0.382 0.000 2.576 34 Y HA 0.608 5.158 4.550 0.001 0.000 0.346 34 Y C -1.354 174.312 175.900 -0.391 0.000 1.018 34 Y CA -0.642 57.336 58.100 -0.204 0.000 1.050 34 Y CB 1.720 40.224 38.460 0.074 0.000 1.280 34 Y HN 0.534 nan 8.280 nan 0.000 0.474 35 W N 1.205 122.585 121.300 0.134 0.000 2.781 35 W HA 0.618 5.279 4.660 0.001 0.000 0.333 35 W C -1.680 174.855 176.519 0.027 0.000 1.047 35 W CA -0.694 56.751 57.345 0.166 0.000 1.236 35 W CB 1.284 30.830 29.460 0.144 0.000 1.394 35 W HN 0.314 nan 8.180 nan 0.000 0.466 36 Y N 3.083 123.695 120.300 0.520 0.000 2.429 36 Y HA 0.579 5.129 4.550 0.001 0.000 0.342 36 Y C -0.189 175.884 175.900 0.289 0.000 1.004 36 Y CA -1.173 57.141 58.100 0.357 0.000 1.075 36 Y CB 1.752 40.412 38.460 0.333 0.000 1.214 36 Y HN 0.174 nan 8.280 nan 0.000 0.455 37 L N 3.937 125.299 121.223 0.231 0.000 2.313 37 L HA 0.484 4.825 4.340 0.001 0.000 0.283 37 L C -1.021 175.857 176.870 0.013 0.000 1.013 37 L CA -0.588 54.200 54.840 -0.086 0.000 0.816 37 L CB 1.542 43.455 42.059 -0.244 0.000 1.236 37 L HN 0.734 nan 8.230 nan 0.000 0.419 38 Q N 5.346 125.145 119.800 -0.002 0.000 2.413 38 Q HA 0.313 4.653 4.340 0.001 0.000 0.258 38 Q C -1.043 174.942 176.000 -0.026 0.000 1.037 38 Q CA -0.645 55.188 55.803 0.051 0.000 0.764 38 Q CB 1.206 30.075 28.738 0.218 0.000 1.217 38 Q HN 0.555 nan 8.270 nan 0.000 0.490 39 K N 3.612 123.994 120.400 -0.030 0.000 2.202 39 K HA 0.291 4.611 4.320 0.001 0.000 0.264 39 K C -2.369 174.239 176.600 0.013 0.000 1.010 39 K CA -1.782 54.495 56.287 -0.016 0.000 0.940 39 K CB 0.343 32.838 32.500 -0.007 0.000 0.983 39 K HN 0.432 nan 8.250 nan 0.000 0.475 40 P HA -0.096 nan 4.420 nan 0.000 0.256 40 P C 0.461 177.779 177.300 0.030 0.000 1.173 40 P CA 1.088 64.211 63.100 0.039 0.000 0.768 40 P CB 0.138 31.866 31.700 0.046 0.000 0.758 41 G N 2.020 110.838 108.800 0.030 0.000 2.176 41 G HA2 -0.252 3.709 3.960 0.001 0.000 0.253 41 G HA3 -0.252 3.709 3.960 0.001 0.000 0.253 41 G C 0.099 175.003 174.900 0.008 0.000 0.979 41 G CA -0.146 44.966 45.100 0.020 0.000 0.641 41 G HN 0.552 nan 8.290 nan 0.000 0.530 42 Q N -0.067 119.737 119.800 0.006 0.000 2.445 42 Q HA 0.689 5.029 4.340 0.001 0.000 0.281 42 Q C 0.506 176.500 176.000 -0.011 0.000 1.101 42 Q CA -0.110 55.691 55.803 -0.003 0.000 0.833 42 Q CB 1.736 30.474 28.738 -0.001 0.000 1.416 42 Q HN 0.540 nan 8.270 nan 0.000 0.451 43 S N 0.243 115.928 115.700 -0.025 0.000 2.632 43 S HA 0.506 4.976 4.470 0.001 0.000 0.267 43 S C -2.409 172.174 174.600 -0.028 0.000 1.276 43 S CA -1.214 56.956 58.200 -0.050 0.000 0.998 43 S CB 0.315 63.472 63.200 -0.071 0.000 0.953 43 S HN 0.292 nan 8.310 nan 0.000 0.547 44 P HA 0.128 nan 4.420 nan 0.000 0.266 44 P C -0.813 176.546 177.300 0.097 0.000 1.193 44 P CA 0.060 63.171 63.100 0.018 0.000 0.770 44 P CB 0.243 31.850 31.700 -0.155 0.000 0.836 45 Q N 1.720 121.636 119.800 0.193 0.000 2.347 45 Q HA 0.459 4.799 4.340 0.001 0.000 0.271 45 Q C -1.312 174.824 176.000 0.227 0.000 1.064 45 Q CA -1.133 54.779 55.803 0.181 0.000 0.800 45 Q CB 1.531 30.306 28.738 0.063 0.000 1.304 45 Q HN 0.256 nan 8.270 nan 0.000 0.438 46 L N 4.150 125.448 121.223 0.125 0.000 2.416 46 L HA 0.138 4.478 4.340 0.001 0.000 0.272 46 L C -0.386 176.432 176.870 -0.085 0.000 1.161 46 L CA 0.742 55.450 54.840 -0.219 0.000 0.845 46 L CB 0.495 42.429 42.059 -0.208 0.000 1.119 46 L HN 0.918 nan 8.230 nan 0.000 0.464 47 L N 4.811 125.985 121.223 -0.081 0.000 2.435 47 L HA 0.361 4.701 4.340 0.001 0.000 0.195 47 L C 0.078 176.968 176.870 0.033 0.000 1.072 47 L CA 0.197 54.995 54.840 -0.070 0.000 0.833 47 L CB 0.183 42.180 42.059 -0.104 0.000 1.081 47 L HN 0.475 nan 8.230 nan 0.000 0.485 48 I N -0.749 119.896 120.570 0.126 0.000 2.656 48 I HA 0.240 4.411 4.170 0.001 0.000 0.292 48 I C -1.497 174.723 176.117 0.171 0.000 1.144 48 I CA -0.874 60.504 61.300 0.131 0.000 1.038 48 I CB 2.385 40.482 38.000 0.162 0.000 1.244 48 I HN -0.065 nan 8.210 nan 0.000 0.420 49 Y N 2.026 122.317 120.300 -0.016 0.000 2.446 49 Y HA 0.575 5.125 4.550 0.001 0.000 0.345 49 Y C 0.061 175.737 175.900 -0.373 0.000 0.984 49 Y CA -1.631 56.391 58.100 -0.130 0.000 1.058 49 Y CB 1.040 39.603 38.460 0.172 0.000 1.220 49 Y HN 0.655 nan 8.280 nan 0.000 0.455 50 Q N 3.493 122.833 119.800 -0.767 0.000 2.416 50 Q HA -0.331 4.010 4.340 0.001 0.000 0.319 50 Q C 0.504 176.224 176.000 -0.467 0.000 1.318 50 Q CA 1.015 56.413 55.803 -0.675 0.000 0.915 50 Q CB -0.914 27.527 28.738 -0.495 0.000 1.184 50 Q HN 1.016 nan 8.270 nan 0.000 0.444 51 M N -2.534 116.834 119.600 -0.387 0.000 2.839 51 M HA -0.356 4.125 4.480 0.001 0.000 0.159 51 M C 0.572 176.784 176.300 -0.145 0.000 0.680 51 M CA 2.871 58.048 55.300 -0.204 0.000 0.608 51 M CB -1.661 30.823 32.600 -0.193 0.000 2.220 51 M HN 0.541 nan 8.290 nan 0.000 0.264 52 S N -0.701 114.864 115.700 -0.224 0.000 2.603 52 S HA 0.430 4.900 4.470 0.001 0.000 0.232 52 S C 0.258 174.709 174.600 -0.247 0.000 1.016 52 S CA -0.293 57.798 58.200 -0.181 0.000 0.976 52 S CB 0.009 63.121 63.200 -0.147 0.000 0.921 52 S HN 0.616 nan 8.310 nan 0.000 0.516 53 N N 1.914 120.341 118.700 -0.455 0.000 2.443 53 N HA 0.477 5.217 4.740 0.001 0.000 0.295 53 N C -1.116 174.105 175.510 -0.482 0.000 1.076 53 N CA -0.330 52.338 53.050 -0.636 0.000 0.919 53 N CB 1.632 39.286 38.487 -1.388 0.000 1.176 53 N HN 0.231 nan 8.380 nan 0.000 0.487 54 L N 1.426 122.536 121.223 -0.187 0.000 2.307 54 L HA 0.497 4.837 4.340 0.001 0.000 0.282 54 L C 0.842 177.819 176.870 0.179 0.000 1.051 54 L CA -0.815 54.028 54.840 0.004 0.000 0.804 54 L CB 1.247 43.326 42.059 0.033 0.000 1.197 54 L HN 0.483 nan 8.230 nan 0.000 0.431 55 A N 2.301 125.248 122.820 0.211 0.000 2.332 55 A HA 0.329 4.650 4.320 0.001 0.000 0.258 55 A C 0.404 178.058 177.584 0.117 0.000 1.087 55 A CA -0.299 51.869 52.037 0.218 0.000 0.802 55 A CB 0.350 19.430 19.000 0.132 0.000 1.042 55 A HN 0.690 nan 8.150 nan 0.000 0.489 56 S N 0.026 115.779 115.700 0.089 0.000 2.626 56 S HA 0.333 4.803 4.470 0.001 0.000 0.303 56 S C 1.485 176.112 174.600 0.046 0.000 1.256 56 S CA 1.356 59.592 58.200 0.059 0.000 1.069 56 S CB -0.161 63.062 63.200 0.039 0.000 0.807 56 S HN 2.236 nan 8.310 nan 0.000 0.500 57 G N 2.259 111.088 108.800 0.047 0.000 2.189 57 G HA2 -0.252 3.709 3.960 0.001 0.000 0.267 57 G HA3 -0.252 3.709 3.960 0.001 0.000 0.267 57 G C 0.140 175.070 174.900 0.050 0.000 0.975 57 G CA 0.148 45.274 45.100 0.044 0.000 0.644 57 G HN 0.752 nan 8.290 nan 0.000 0.537 58 V N 3.376 123.320 119.914 0.051 0.000 2.432 58 V HA 0.423 4.543 4.120 0.001 0.000 0.271 58 V C -0.839 175.329 176.094 0.123 0.000 1.046 58 V CA -1.223 61.109 62.300 0.053 0.000 0.945 58 V CB 1.228 33.046 31.823 -0.009 0.000 0.992 58 V HN 0.282 nan 8.190 nan 0.000 0.471 59 P HA 0.150 nan 4.420 nan 0.000 0.272 59 P C -0.133 177.304 177.300 0.228 0.000 1.223 59 P CA -0.289 62.928 63.100 0.194 0.000 0.784 59 P CB 0.739 32.559 31.700 0.199 0.000 0.923 60 D N 1.330 121.800 120.400 0.116 0.000 2.363 60 D HA -0.098 4.543 4.640 0.001 0.000 0.226 60 D C 1.207 177.527 176.300 0.033 0.000 1.020 60 D CA 0.345 54.394 54.000 0.082 0.000 0.892 60 D CB -0.499 40.323 40.800 0.037 0.000 0.900 60 D HN 0.469 nan 8.370 nan 0.000 0.531 61 R N -0.363 120.126 120.500 -0.017 0.000 2.316 61 R HA 0.073 4.413 4.340 0.001 0.000 0.202 61 R C -0.109 176.002 176.300 -0.316 0.000 1.029 61 R CA 0.125 56.115 56.100 -0.182 0.000 1.018 61 R CB -0.594 29.547 30.300 -0.265 0.000 0.888 61 R HN 0.039 nan 8.270 nan 0.000 0.471 62 F N 2.034 121.959 119.950 -0.042 0.000 2.411 62 F HA 0.266 4.793 4.527 0.001 0.000 0.355 62 F C 0.528 176.280 175.800 -0.080 0.000 1.117 62 F CA -0.381 57.579 58.000 -0.067 0.000 1.139 62 F CB 1.552 40.536 39.000 -0.027 0.000 1.120 62 F HN -0.003 nan 8.300 nan 0.000 0.493 63 S N 2.128 117.840 115.700 0.021 0.000 2.546 63 S HA 0.748 5.219 4.470 0.001 0.000 0.274 63 S C -1.014 173.546 174.600 -0.066 0.000 1.121 63 S CA -0.682 57.508 58.200 -0.016 0.000 0.887 63 S CB 1.921 65.099 63.200 -0.036 0.000 1.094 63 S HN 0.535 nan 8.310 nan 0.000 0.474 64 S N 1.400 117.089 115.700 -0.019 0.000 2.526 64 S HA 0.900 5.371 4.470 0.001 0.000 0.293 64 S C -0.733 173.916 174.600 0.081 0.000 1.092 64 S CA -0.056 58.165 58.200 0.035 0.000 0.980 64 S CB 1.226 64.551 63.200 0.209 0.000 1.048 64 S HN 1.725 nan 8.310 nan 0.000 0.483 65 S N 2.209 117.987 115.700 0.130 0.000 2.656 65 S HA 1.018 5.489 4.470 0.001 0.000 0.273 65 S C -0.068 174.661 174.600 0.215 0.000 1.168 65 S CA -0.245 58.029 58.200 0.124 0.000 0.817 65 S CB 1.034 64.271 63.200 0.062 0.000 1.146 65 S HN 1.797 nan 8.310 nan 0.000 0.475 66 G N 0.383 109.295 108.800 0.187 0.000 2.343 66 G HA2 0.469 4.430 3.960 0.001 0.000 0.289 66 G HA3 0.469 4.430 3.960 0.001 0.000 0.289 66 G C -0.274 174.720 174.900 0.156 0.000 1.295 66 G CA -0.002 45.222 45.100 0.206 0.000 0.869 66 G HN 1.648 nan 8.290 nan 0.000 0.522 67 S N -1.148 114.602 115.700 0.083 0.000 2.307 67 S HA 0.588 5.058 4.470 0.001 0.000 0.252 67 S C 1.877 176.571 174.600 0.157 0.000 1.204 67 S CA 0.960 59.195 58.200 0.059 0.000 1.018 67 S CB 0.435 63.621 63.200 -0.024 0.000 1.077 67 S HN 2.005 nan 8.310 nan 0.000 0.454 68 G N -1.160 107.705 108.800 0.108 0.000 2.777 68 G HA2 0.266 4.226 3.960 0.001 0.000 0.211 68 G HA3 0.266 4.226 3.960 0.001 0.000 0.211 68 G C 0.873 175.912 174.900 0.232 0.000 1.149 68 G CA 0.635 45.846 45.100 0.185 0.000 0.785 68 G HN 0.636 nan 8.290 nan 0.000 0.536 69 T N -0.768 113.743 114.554 -0.073 0.000 2.992 69 T HA 0.200 4.551 4.350 0.001 0.000 0.255 69 T C -0.789 173.321 174.700 -0.983 0.000 0.938 69 T CA -0.128 61.788 62.100 -0.308 0.000 0.895 69 T CB 0.624 69.414 68.868 -0.131 0.000 1.221 69 T HN 0.118 nan 8.240 nan 0.000 0.512 70 D N 0.811 120.605 120.400 -1.010 0.000 2.593 70 D HA 0.581 5.222 4.640 0.001 0.000 0.251 70 D C -1.265 174.621 176.300 -0.689 0.000 1.140 70 D CA -0.311 53.171 54.000 -0.863 0.000 0.855 70 D CB 1.187 41.788 40.800 -0.332 0.000 1.267 70 D HN 0.081 nan 8.370 nan 0.000 0.532 71 F N 0.120 120.149 119.950 0.132 0.000 2.593 71 F HA 0.735 5.262 4.527 0.001 0.000 0.320 71 F C 0.288 176.243 175.800 0.260 0.000 1.060 71 F CA -0.932 57.194 58.000 0.210 0.000 0.940 71 F CB 2.060 41.230 39.000 0.283 0.000 1.268 71 F HN -0.066 nan 8.300 nan 0.000 0.475 72 T N 2.446 117.251 114.554 0.418 0.000 3.011 72 T HA 0.430 4.780 4.350 0.001 0.000 0.303 72 T C -1.526 173.153 174.700 -0.035 0.000 0.997 72 T CA -0.400 61.806 62.100 0.177 0.000 1.007 72 T CB 1.403 70.312 68.868 0.069 0.000 1.017 72 T HN 0.554 nan 8.240 nan 0.000 0.443 73 L N 3.953 124.901 121.223 -0.458 0.000 2.290 73 L HA 0.648 4.989 4.340 0.001 0.000 0.284 73 L C 0.134 176.755 176.870 -0.415 0.000 1.078 73 L CA -0.141 54.228 54.840 -0.783 0.000 0.815 73 L CB 0.564 41.657 42.059 -1.611 0.000 1.162 73 L HN 0.548 nan 8.230 nan 0.000 0.435 74 R N 5.643 125.972 120.500 -0.285 0.000 2.343 74 R HA 0.614 4.955 4.340 0.001 0.000 0.320 74 R C -1.370 174.779 176.300 -0.252 0.000 0.956 74 R CA -0.511 55.458 56.100 -0.219 0.000 0.836 74 R CB 0.831 31.043 30.300 -0.147 0.000 1.151 74 R HN 0.759 nan 8.270 nan 0.000 0.450 75 I N 3.101 123.486 120.570 -0.308 0.000 2.382 75 I HA 0.244 4.415 4.170 0.001 0.000 0.285 75 I C -0.211 175.692 176.117 -0.356 0.000 1.007 75 I CA -0.499 60.524 61.300 -0.462 0.000 1.142 75 I CB 1.963 39.678 38.000 -0.476 0.000 1.289 75 I HN 0.515 nan 8.210 nan 0.000 0.453 76 S N 5.138 120.625 115.700 -0.355 0.000 2.616 76 S HA 0.445 4.916 4.470 0.001 0.000 0.277 76 S C 0.285 174.752 174.600 -0.222 0.000 1.234 76 S CA -0.629 57.432 58.200 -0.232 0.000 1.028 76 S CB 0.903 63.998 63.200 -0.176 0.000 0.988 76 S HN 0.645 nan 8.310 nan 0.000 0.522 77 R N -0.281 120.130 120.500 -0.148 0.000 3.205 77 R HA -0.131 4.209 4.340 0.001 0.000 0.249 77 R C -0.016 176.213 176.300 -0.117 0.000 0.937 77 R CA 0.244 56.276 56.100 -0.113 0.000 0.641 77 R CB -2.359 27.883 30.300 -0.096 0.000 1.114 77 R HN 0.551 nan 8.270 nan 0.000 0.451 78 V N -1.309 118.535 119.914 -0.117 0.000 2.694 78 V HA 0.058 4.179 4.120 0.001 0.000 0.306 78 V C 0.892 176.957 176.094 -0.049 0.000 1.054 78 V CA 0.154 62.397 62.300 -0.094 0.000 1.161 78 V CB 0.852 32.628 31.823 -0.077 0.000 0.916 78 V HN 0.288 nan 8.190 nan 0.000 0.490 79 E N 3.216 123.405 120.200 -0.018 0.000 2.232 79 E HA 0.683 5.033 4.350 0.001 0.000 0.265 79 E C 1.117 177.727 176.600 0.017 0.000 1.001 79 E CA -0.431 55.970 56.400 0.002 0.000 0.870 79 E CB 1.764 31.477 29.700 0.022 0.000 1.175 79 E HN 0.793 nan 8.360 nan 0.000 0.407 80 A N 1.655 124.479 122.820 0.006 0.000 1.972 80 A HA -0.192 4.129 4.320 0.001 0.000 0.219 80 A C 1.568 179.168 177.584 0.027 0.000 1.169 80 A CA 1.374 53.413 52.037 0.003 0.000 0.635 80 A CB -0.476 18.515 19.000 -0.016 0.000 0.810 80 A HN 0.674 nan 8.150 nan 0.000 0.446 81 E N 0.061 120.286 120.200 0.041 0.000 2.512 81 E HA -0.088 4.263 4.350 0.001 0.000 0.195 81 E C -0.167 176.496 176.600 0.105 0.000 1.083 81 E CA 0.602 57.038 56.400 0.059 0.000 0.873 81 E CB -0.285 29.449 29.700 0.055 0.000 0.897 81 E HN 0.494 nan 8.360 nan 0.000 0.514 82 D N 1.185 121.664 120.400 0.133 0.000 2.349 82 D HA 0.012 4.652 4.640 0.001 0.000 0.215 82 D C 0.609 177.070 176.300 0.270 0.000 1.016 82 D CA 0.029 54.172 54.000 0.238 0.000 0.870 82 D CB 0.424 41.359 40.800 0.226 0.000 0.917 82 D HN 0.032 nan 8.370 nan 0.000 0.524 83 V N 0.141 120.155 119.914 0.166 0.000 2.788 83 V HA 0.425 4.545 4.120 0.001 0.000 0.307 83 V C 0.724 176.897 176.094 0.132 0.000 1.069 83 V CA 1.293 63.690 62.300 0.161 0.000 1.173 83 V CB 0.639 32.515 31.823 0.088 0.000 0.925 83 V HN 0.423 nan 8.190 nan 0.000 0.492 84 G N 4.328 113.213 108.800 0.142 0.000 2.352 84 G HA2 0.278 4.238 3.960 0.001 0.000 0.283 84 G HA3 0.278 4.238 3.960 0.001 0.000 0.283 84 G C -1.502 173.409 174.900 0.018 0.000 1.308 84 G CA -0.143 44.971 45.100 0.024 0.000 0.892 84 G HN 1.032 nan 8.290 nan 0.000 0.504 85 V N 0.731 120.574 119.914 -0.119 0.000 2.384 85 V HA 0.551 4.672 4.120 0.001 0.000 0.287 85 V C -1.098 174.817 176.094 -0.298 0.000 1.020 85 V CA -0.627 61.573 62.300 -0.166 0.000 0.850 85 V CB 1.010 32.679 31.823 -0.257 0.000 0.987 85 V HN 0.557 nan 8.190 nan 0.000 0.436 86 Y N 4.326 124.580 120.300 -0.076 0.000 2.341 86 Y HA 0.562 5.112 4.550 0.001 0.000 0.340 86 Y C -0.289 175.683 175.900 0.120 0.000 0.997 86 Y CA -0.456 57.712 58.100 0.114 0.000 1.149 86 Y CB 0.954 39.509 38.460 0.159 0.000 1.171 86 Y HN 0.533 nan 8.280 nan 0.000 0.494 87 Y N 2.268 122.864 120.300 0.493 0.000 2.360 87 Y HA 0.470 5.021 4.550 0.001 0.000 0.337 87 Y C 0.501 176.687 175.900 0.477 0.000 1.039 87 Y CA -1.287 57.084 58.100 0.452 0.000 1.109 87 Y CB 1.018 39.711 38.460 0.388 0.000 1.201 87 Y HN 0.717 nan 8.280 nan 0.000 0.458 88 c N 0.894 119.698 118.600 0.340 0.000 2.347 88 c HA 1.015 5.585 4.570 0.001 0.000 0.366 88 c C 0.103 174.224 174.090 0.053 0.000 1.241 88 c CA -0.612 55.577 56.329 -0.234 0.000 2.360 88 c CB 0.436 42.491 42.510 -0.757 0.000 2.290 88 c HN 1.056 nan 8.230 nan 0.000 0.587 89 A N 1.375 124.137 122.820 -0.096 0.000 2.597 89 A HA 0.775 5.095 4.320 0.001 0.000 0.292 89 A C -1.322 176.223 177.584 -0.066 0.000 1.057 89 A CA -0.423 51.564 52.037 -0.083 0.000 0.674 89 A CB 1.376 20.340 19.000 -0.061 0.000 1.278 89 A HN 1.412 nan 8.150 nan 0.000 0.416 90 Q N 0.161 119.854 119.800 -0.180 0.000 2.416 90 Q HA 0.703 5.043 4.340 0.001 0.000 0.281 90 Q C -0.866 174.762 176.000 -0.619 0.000 1.067 90 Q CA -0.347 55.323 55.803 -0.221 0.000 0.809 90 Q CB 1.456 30.099 28.738 -0.157 0.000 1.418 90 Q HN 0.775 nan 8.270 nan 0.000 0.411 91 N N 1.593 119.889 118.700 -0.673 0.000 2.547 91 N HA 0.064 4.805 4.740 0.001 0.000 0.285 91 N C -0.362 174.832 175.510 -0.527 0.000 1.600 91 N CA -0.293 52.187 53.050 -0.950 0.000 0.872 91 N CB 0.028 37.346 38.487 -1.948 0.000 1.412 91 N HN 0.633 nan 8.380 nan 0.000 0.489 92 L N 0.489 121.512 121.223 -0.334 0.000 2.079 92 L HA 0.124 4.465 4.340 0.001 0.000 0.210 92 L C -0.064 176.624 176.870 -0.303 0.000 1.081 92 L CA 1.808 56.447 54.840 -0.335 0.000 0.752 92 L CB 0.047 42.017 42.059 -0.148 0.000 0.896 92 L HN 0.256 nan 8.230 nan 0.000 0.433 93 E N -1.719 118.335 120.200 -0.244 0.000 2.367 93 E HA 0.362 4.712 4.350 0.001 0.000 0.273 93 E C -1.188 175.315 176.600 -0.161 0.000 0.903 93 E CA -1.001 55.294 56.400 -0.174 0.000 0.764 93 E CB 2.305 31.939 29.700 -0.111 0.000 1.252 93 E HN -0.229 nan 8.360 nan 0.000 0.446 94 V N 3.611 123.462 119.914 -0.105 0.000 2.572 94 V HA 0.168 4.289 4.120 0.001 0.000 0.291 94 V C -1.634 174.446 176.094 -0.024 0.000 1.039 94 V CA -0.823 61.449 62.300 -0.047 0.000 1.055 94 V CB -0.021 31.789 31.823 -0.022 0.000 0.969 94 V HN 0.599 nan 8.190 nan 0.000 0.482 95 P HA 0.272 nan 4.420 nan 0.000 0.285 95 P C -0.758 176.574 177.300 0.055 0.000 1.269 95 P CA -1.008 62.125 63.100 0.056 0.000 0.844 95 P CB 0.686 32.433 31.700 0.079 0.000 1.094 96 W N 1.388 122.628 121.300 -0.100 0.000 2.480 96 W HA 0.131 4.792 4.660 0.001 0.000 0.337 96 W C 0.976 177.391 176.519 -0.174 0.000 1.201 96 W CA 1.158 58.389 57.345 -0.189 0.000 1.309 96 W CB -0.024 29.299 29.460 -0.229 0.000 1.168 96 W HN 0.368 nan 8.180 nan 0.000 0.566 97 T N 0.766 115.302 114.554 -0.029 0.000 2.906 97 T HA 0.766 5.116 4.350 0.001 0.000 0.295 97 T C -1.086 173.502 174.700 -0.188 0.000 1.061 97 T CA -1.056 61.043 62.100 -0.002 0.000 1.000 97 T CB 1.525 70.413 68.868 0.033 0.000 1.103 97 T HN 0.090 nan 8.240 nan 0.000 0.486 98 F N 0.071 120.072 119.950 0.085 0.000 2.561 98 F HA 0.712 5.239 4.527 0.001 0.000 0.321 98 F C 1.111 176.981 175.800 0.116 0.000 1.065 98 F CA -0.667 57.386 58.000 0.088 0.000 0.934 98 F CB 1.942 40.926 39.000 -0.027 0.000 1.215 98 F HN 1.028 nan 8.300 nan 0.000 0.471 99 G N 0.090 109.099 108.800 0.350 0.000 2.599 99 G HA2 0.384 4.344 3.960 0.001 0.000 0.264 99 G HA3 0.384 4.344 3.960 0.001 0.000 0.264 99 G C 0.946 176.072 174.900 0.375 0.000 1.200 99 G CA -0.232 45.045 45.100 0.295 0.000 0.896 99 G HN 0.938 nan 8.290 nan 0.000 0.536 100 G N -1.302 107.647 108.800 0.248 0.000 2.598 100 G HA2 0.460 4.420 3.960 0.001 0.000 0.215 100 G HA3 0.460 4.420 3.960 0.001 0.000 0.215 100 G C 0.992 175.995 174.900 0.172 0.000 1.131 100 G CA 0.956 46.184 45.100 0.214 0.000 0.785 100 G HN 1.986 nan 8.290 nan 0.000 0.539 101 G N -1.768 107.076 108.800 0.072 0.000 2.719 101 G HA2 0.132 4.093 3.960 0.001 0.000 0.686 101 G HA3 0.132 4.093 3.960 0.001 0.000 0.686 101 G C -0.566 174.231 174.900 -0.172 0.000 1.201 101 G CA -0.370 44.520 45.100 -0.350 0.000 0.768 101 G HN 0.571 nan 8.290 nan 0.000 0.629 102 T N 2.194 116.694 114.554 -0.089 0.000 2.812 102 T HA 0.529 4.879 4.350 0.001 0.000 0.282 102 T C 0.303 175.027 174.700 0.040 0.000 0.990 102 T CA -0.593 61.498 62.100 -0.016 0.000 0.960 102 T CB 1.685 70.607 68.868 0.091 0.000 0.948 102 T HN 0.684 nan 8.240 nan 0.000 0.438 103 K N 2.967 123.381 120.400 0.025 0.000 2.297 103 K HA 0.406 4.726 4.320 0.001 0.000 0.286 103 K C -0.622 176.106 176.600 0.213 0.000 1.053 103 K CA -0.726 55.644 56.287 0.138 0.000 0.940 103 K CB 0.477 33.092 32.500 0.191 0.000 1.019 103 K HN 0.340 nan 8.250 nan 0.000 0.475 104 L N 4.123 125.503 121.223 0.261 0.000 2.281 104 L HA 0.235 4.576 4.340 0.001 0.000 0.285 104 L C 0.101 177.094 176.870 0.204 0.000 1.074 104 L CA 0.586 55.556 54.840 0.217 0.000 0.817 104 L CB 0.960 43.176 42.059 0.261 0.000 1.168 104 L HN 0.787 nan 8.230 nan 0.000 0.434 105 E N 3.236 123.545 120.200 0.183 0.000 2.808 105 E HA 0.466 4.817 4.350 0.001 0.000 0.213 105 E C -1.131 175.562 176.600 0.154 0.000 0.784 105 E CA -0.942 55.581 56.400 0.205 0.000 1.154 105 E CB 1.459 31.307 29.700 0.248 0.000 1.693 105 E HN 0.466 nan 8.360 nan 0.000 0.422 106 K N 0.207 120.606 120.400 -0.002 0.000 2.535 106 K HA 0.311 4.632 4.320 0.001 0.000 0.251 106 K C -1.481 174.958 176.600 -0.269 0.000 0.942 106 K CA -0.471 55.768 56.287 -0.079 0.000 0.798 106 K CB 1.327 33.857 32.500 0.051 0.000 1.267 106 K HN 0.481 nan 8.250 nan 0.000 0.434 107 R N 1.920 122.053 120.500 -0.612 0.000 2.922 107 R HA 0.825 5.166 4.340 0.001 0.000 0.256 107 R C -0.872 175.241 176.300 -0.312 0.000 1.138 107 R CA -1.217 54.634 56.100 -0.415 0.000 0.995 107 R CB 0.748 30.798 30.300 -0.417 0.000 1.226 107 R HN 0.470 nan 8.270 nan 0.000 0.481 108 A N 1.248 123.985 122.820 -0.138 0.000 2.565 108 A HA 0.076 4.396 4.320 0.001 0.000 0.237 108 A C -0.590 177.034 177.584 0.066 0.000 1.053 108 A CA 0.112 52.138 52.037 -0.019 0.000 0.755 108 A CB -0.393 18.605 19.000 -0.002 0.000 0.980 108 A HN 0.650 nan 8.150 nan 0.000 0.506 109 D N 0.595 121.099 120.400 0.173 0.000 2.472 109 D HA 0.435 5.075 4.640 0.001 0.000 0.237 109 D C 0.183 176.635 176.300 0.253 0.000 1.141 109 D CA 1.760 55.942 54.000 0.303 0.000 0.875 109 D CB 0.749 41.689 40.800 0.233 0.000 1.192 109 D HN 0.811 nan 8.370 nan 0.000 0.450 110 A N 1.206 124.233 122.820 0.344 0.000 2.437 110 A HA 0.690 5.010 4.320 0.001 0.000 0.293 110 A C -0.514 177.202 177.584 0.220 0.000 1.038 110 A CA -0.662 51.517 52.037 0.237 0.000 0.708 110 A CB 1.380 20.489 19.000 0.182 0.000 1.251 110 A HN 0.560 nan 8.150 nan 0.000 0.409 111 A N 3.706 126.607 122.820 0.135 0.000 2.351 111 A HA 0.755 5.076 4.320 0.001 0.000 0.257 111 A C -2.226 175.332 177.584 -0.043 0.000 1.087 111 A CA -1.298 50.754 52.037 0.026 0.000 0.798 111 A CB -0.289 18.743 19.000 0.053 0.000 1.033 111 A HN 0.605 nan 8.150 nan 0.000 0.488 112 P HA 0.213 nan 4.420 nan 0.000 0.274 112 P C -0.491 176.757 177.300 -0.087 0.000 1.231 112 P CA 0.020 63.053 63.100 -0.110 0.000 0.790 112 P CB 0.608 32.095 31.700 -0.355 0.000 0.951 113 T N 1.537 116.055 114.554 -0.060 0.000 2.771 113 T HA 0.321 4.671 4.350 0.001 0.000 0.291 113 T C 0.100 174.741 174.700 -0.098 0.000 0.954 113 T CA -0.294 61.772 62.100 -0.055 0.000 1.045 113 T CB 0.409 69.270 68.868 -0.011 0.000 0.917 113 T HN 0.091 nan 8.240 nan 0.000 0.484 114 V N 3.305 123.162 119.914 -0.095 0.000 2.435 114 V HA 0.595 4.716 4.120 0.001 0.000 0.290 114 V C 0.082 176.130 176.094 -0.077 0.000 1.030 114 V CA -0.648 61.585 62.300 -0.112 0.000 0.881 114 V CB 1.888 33.627 31.823 -0.140 0.000 0.983 114 V HN 0.916 nan 8.190 nan 0.000 0.445 115 S N 4.314 119.983 115.700 -0.052 0.000 2.526 115 S HA 0.720 5.190 4.470 0.001 0.000 0.293 115 S C -0.744 173.697 174.600 -0.266 0.000 1.092 115 S CA -0.422 57.675 58.200 -0.171 0.000 0.980 115 S CB 1.873 64.992 63.200 -0.134 0.000 1.048 115 S HN 0.676 nan 8.310 nan 0.000 0.483 116 I N 2.501 122.839 120.570 -0.387 0.000 2.509 116 I HA 0.607 4.777 4.170 0.001 0.000 0.293 116 I C -1.914 173.952 176.117 -0.419 0.000 1.020 116 I CA -1.023 60.153 61.300 -0.206 0.000 1.088 116 I CB 1.024 39.060 38.000 0.061 0.000 1.267 116 I HN 0.544 nan 8.210 nan 0.000 0.430 117 F N 7.536 127.544 119.950 0.097 0.000 2.496 117 F HA 0.503 5.031 4.527 0.001 0.000 0.341 117 F C -2.255 173.450 175.800 -0.157 0.000 1.134 117 F CA -2.286 55.687 58.000 -0.045 0.000 0.968 117 F CB 1.082 40.070 39.000 -0.020 0.000 1.205 117 F HN 0.235 nan 8.300 nan 0.000 0.436 118 P HA 0.163 nan 4.420 nan 0.000 0.272 118 P C -2.513 174.649 177.300 -0.230 0.000 1.223 118 P CA -1.199 61.559 63.100 -0.571 0.000 0.784 118 P CB -0.038 31.118 31.700 -0.906 0.000 0.923 119 P HA -0.035 nan 4.420 nan 0.000 0.261 119 P C 0.051 177.249 177.300 -0.169 0.000 1.173 119 P CA 0.447 63.384 63.100 -0.271 0.000 0.760 119 P CB -0.051 31.336 31.700 -0.522 0.000 0.783 120 S N 1.338 116.963 115.700 -0.126 0.000 2.585 120 S HA 0.074 4.545 4.470 0.001 0.000 0.273 120 S C 1.533 176.093 174.600 -0.068 0.000 1.339 120 S CA 0.085 58.234 58.200 -0.084 0.000 1.028 120 S CB 0.386 63.540 63.200 -0.076 0.000 0.906 120 S HN 0.490 nan 8.310 nan 0.000 0.528 121 S N 1.478 117.155 115.700 -0.039 0.000 2.387 121 S HA -0.240 4.230 4.470 0.001 0.000 0.230 121 S C 1.371 175.954 174.600 -0.028 0.000 1.035 121 S CA 1.513 59.701 58.200 -0.020 0.000 1.014 121 S CB -0.869 62.326 63.200 -0.008 0.000 0.836 121 S HN 0.808 nan 8.310 nan 0.000 0.466 122 E N 1.474 121.651 120.200 -0.037 0.000 2.085 122 E HA -0.168 4.182 4.350 0.001 0.000 0.194 122 E C 2.245 178.817 176.600 -0.047 0.000 0.994 122 E CA 1.539 57.915 56.400 -0.039 0.000 0.801 122 E CB -0.395 29.279 29.700 -0.043 0.000 0.743 122 E HN 0.796 nan 8.360 nan 0.000 0.453 123 Q N 0.048 119.809 119.800 -0.065 0.000 2.123 123 Q HA -0.082 4.259 4.340 0.001 0.000 0.199 123 Q C 2.026 177.985 176.000 -0.068 0.000 0.966 123 Q CA 0.745 56.503 55.803 -0.076 0.000 0.845 123 Q CB 0.016 28.690 28.738 -0.107 0.000 0.907 123 Q HN 0.299 nan 8.270 nan 0.000 0.439 124 L N -0.027 121.158 121.223 -0.063 0.000 2.083 124 L HA -0.161 4.179 4.340 0.001 0.000 0.209 124 L C 2.399 179.262 176.870 -0.012 0.000 1.083 124 L CA 1.352 56.171 54.840 -0.035 0.000 0.752 124 L CB -0.558 41.498 42.059 -0.005 0.000 0.899 124 L HN 0.225 nan 8.230 nan 0.000 0.433 125 T N -0.651 113.894 114.554 -0.014 0.000 2.737 125 T HA -0.191 4.159 4.350 0.001 0.000 0.269 125 T C 2.031 176.725 174.700 -0.011 0.000 1.040 125 T CA 1.727 63.821 62.100 -0.009 0.000 1.142 125 T CB -0.238 68.623 68.868 -0.012 0.000 0.861 125 T HN 0.566 nan 8.240 nan 0.000 0.456 126 S N 0.224 115.912 115.700 -0.021 0.000 2.515 126 S HA 0.248 4.718 4.470 0.001 0.000 0.231 126 S C 1.886 176.476 174.600 -0.016 0.000 0.987 126 S CA 0.875 59.062 58.200 -0.021 0.000 0.936 126 S CB -0.350 62.831 63.200 -0.031 0.000 0.766 126 S HN 0.754 nan 8.310 nan 0.000 0.528 127 G N -0.155 108.637 108.800 -0.013 0.000 2.175 127 G HA2 -0.062 3.898 3.960 0.001 0.000 0.244 127 G HA3 -0.062 3.898 3.960 0.001 0.000 0.244 127 G C 0.302 175.196 174.900 -0.010 0.000 0.982 127 G CA -0.152 44.946 45.100 -0.003 0.000 0.641 127 G HN 1.150 nan 8.290 nan 0.000 0.527 128 G N -0.868 107.911 108.800 -0.034 0.000 2.471 128 G HA2 0.863 4.823 3.960 0.001 0.000 0.332 128 G HA3 0.863 4.823 3.960 0.001 0.000 0.332 128 G C -0.343 174.492 174.900 -0.109 0.000 1.176 128 G CA -0.092 44.974 45.100 -0.056 0.000 0.949 128 G HN 1.667 nan 8.290 nan 0.000 0.488 129 A N 0.636 123.365 122.820 -0.153 0.000 2.599 129 A HA 0.666 4.987 4.320 0.001 0.000 0.281 129 A C -0.310 177.107 177.584 -0.278 0.000 1.137 129 A CA -0.440 51.407 52.037 -0.316 0.000 0.767 129 A CB 1.012 19.717 19.000 -0.492 0.000 1.266 129 A HN 0.664 nan 8.150 nan 0.000 0.420 130 S N 1.009 116.567 115.700 -0.236 0.000 2.442 130 S HA 0.563 5.034 4.470 0.001 0.000 0.297 130 S C -0.036 174.466 174.600 -0.165 0.000 1.131 130 S CA -0.457 57.636 58.200 -0.178 0.000 1.092 130 S CB 1.353 64.481 63.200 -0.120 0.000 0.998 130 S HN 0.632 nan 8.310 nan 0.000 0.478 131 V N 4.110 123.937 119.914 -0.144 0.000 2.398 131 V HA 0.452 4.573 4.120 0.001 0.000 0.286 131 V C -0.228 175.982 176.094 0.193 0.000 1.026 131 V CA -0.673 61.643 62.300 0.027 0.000 0.868 131 V CB 1.370 33.223 31.823 0.050 0.000 0.982 131 V HN 0.633 nan 8.190 nan 0.000 0.443 132 V N 4.114 124.243 119.914 0.359 0.000 2.417 132 V HA 0.348 4.469 4.120 0.001 0.000 0.291 132 V C -0.142 176.305 176.094 0.588 0.000 1.024 132 V CA -0.451 62.108 62.300 0.432 0.000 0.861 132 V CB 1.714 33.700 31.823 0.271 0.000 0.985 132 V HN 1.018 nan 8.190 nan 0.000 0.436 133 c N 7.044 125.974 118.600 0.549 0.000 2.281 133 c HA 0.667 5.238 4.570 0.001 0.000 0.323 133 c C -0.547 173.734 174.090 0.318 0.000 1.270 133 c CA -0.702 55.806 56.329 0.298 0.000 1.559 133 c CB -0.447 42.047 42.510 -0.026 0.000 2.239 133 c HN 0.745 nan 8.230 nan 0.000 0.488 134 F N 6.600 126.640 119.950 0.151 0.000 2.443 134 F HA 0.791 5.318 4.527 0.001 0.000 0.335 134 F C -1.014 174.815 175.800 0.049 0.000 1.104 134 F CA -1.163 56.921 58.000 0.140 0.000 1.013 134 F CB 1.151 40.327 39.000 0.292 0.000 1.136 134 F HN 0.383 nan 8.300 nan 0.000 0.470 135 L N 6.178 127.036 121.223 -0.608 0.000 2.342 135 L HA 0.379 4.720 4.340 0.001 0.000 0.276 135 L C -0.506 176.002 176.870 -0.603 0.000 0.997 135 L CA -0.333 54.208 54.840 -0.498 0.000 0.838 135 L CB 1.421 43.251 42.059 -0.383 0.000 1.224 135 L HN 0.609 nan 8.230 nan 0.000 0.416 136 N N 3.036 121.446 118.700 -0.482 0.000 2.372 136 N HA 0.283 5.024 4.740 0.001 0.000 0.291 136 N C -0.656 174.844 175.510 -0.015 0.000 1.024 136 N CA -0.463 52.372 53.050 -0.358 0.000 0.873 136 N CB 0.745 39.097 38.487 -0.225 0.000 1.206 136 N HN 0.548 nan 8.380 nan 0.000 0.486 137 N N 2.081 120.762 118.700 -0.030 0.000 2.708 137 N HA -0.199 4.542 4.740 0.001 0.000 0.255 137 N C -1.315 174.229 175.510 0.056 0.000 1.046 137 N CA 0.957 53.994 53.050 -0.022 0.000 0.715 137 N CB -1.492 37.004 38.487 0.015 0.000 0.895 137 N HN 0.459 nan 8.380 nan 0.000 0.545 138 F N -1.461 118.490 119.950 0.003 0.000 2.594 138 F HA 0.848 5.376 4.527 0.001 0.000 0.335 138 F C -0.291 175.657 175.800 0.246 0.000 1.058 138 F CA -1.387 56.601 58.000 -0.020 0.000 0.981 138 F CB 1.233 40.024 39.000 -0.348 0.000 1.289 138 F HN 0.028 nan 8.300 nan 0.000 0.490 139 Y N 1.379 121.899 120.300 0.366 0.000 2.436 139 Y HA 0.536 5.086 4.550 0.001 0.000 0.327 139 Y C -3.076 173.157 175.900 0.556 0.000 1.138 139 Y CA -2.208 56.147 58.100 0.425 0.000 1.042 139 Y CB 2.406 41.016 38.460 0.251 0.000 1.302 139 Y HN 0.478 nan 8.280 nan 0.000 0.439 140 P HA 0.277 nan 4.420 nan 0.000 0.297 140 P C -0.078 177.189 177.300 -0.055 0.000 1.307 140 P CA -0.386 62.288 63.100 -0.710 0.000 0.773 140 P CB 1.333 32.628 31.700 -0.676 0.000 1.265 141 K N -0.608 119.535 120.400 -0.428 0.000 2.097 141 K HA -0.101 4.219 4.320 0.001 0.000 0.206 141 K C 0.228 176.921 176.600 0.155 0.000 1.049 141 K CA 1.193 57.215 56.287 -0.442 0.000 0.933 141 K CB -0.419 31.417 32.500 -1.107 0.000 0.717 141 K HN 0.340 nan 8.250 nan 0.000 0.442 142 D N 0.845 121.244 120.400 -0.001 0.000 2.458 142 D HA 0.137 4.777 4.640 0.001 0.000 0.243 142 D C -0.608 175.819 176.300 0.211 0.000 1.146 142 D CA 0.582 54.617 54.000 0.058 0.000 0.877 142 D CB 0.704 41.460 40.800 -0.074 0.000 1.176 142 D HN 0.236 nan 8.370 nan 0.000 0.461 143 I N 2.496 123.217 120.570 0.253 0.000 2.842 143 I HA 0.221 4.392 4.170 0.001 0.000 0.297 143 I C -1.583 174.602 176.117 0.114 0.000 1.380 143 I CA -0.693 60.681 61.300 0.123 0.000 1.018 143 I CB 2.101 40.023 38.000 -0.131 0.000 1.311 143 I HN 0.098 nan 8.210 nan 0.000 0.439 144 N N 4.502 123.209 118.700 0.013 0.000 2.314 144 N HA 0.704 5.444 4.740 0.001 0.000 0.304 144 N C -1.808 173.671 175.510 -0.052 0.000 1.073 144 N CA -0.285 52.773 53.050 0.014 0.000 0.822 144 N CB 2.498 40.988 38.487 0.006 0.000 1.280 144 N HN 0.326 nan 8.380 nan 0.000 0.489 145 V N 2.522 122.414 119.914 -0.035 0.000 2.577 145 V HA 0.422 4.543 4.120 0.001 0.000 0.303 145 V C -0.226 175.835 176.094 -0.056 0.000 1.042 145 V CA -0.834 61.404 62.300 -0.102 0.000 0.872 145 V CB 1.841 33.591 31.823 -0.122 0.000 0.998 145 V HN 0.549 nan 8.190 nan 0.000 0.423 146 K N 3.384 123.709 120.400 -0.125 0.000 2.323 146 K HA 0.496 4.817 4.320 0.001 0.000 0.259 146 K C -1.677 174.842 176.600 -0.134 0.000 0.947 146 K CA -0.538 55.720 56.287 -0.047 0.000 0.819 146 K CB 1.389 33.866 32.500 -0.038 0.000 1.109 146 K HN 0.611 nan 8.250 nan 0.000 0.429 147 W N 3.513 124.811 121.300 -0.004 0.000 2.417 147 W HA 0.369 5.030 4.660 0.001 0.000 0.317 147 W C -0.218 176.282 176.519 -0.030 0.000 1.121 147 W CA -0.429 56.915 57.345 -0.001 0.000 1.208 147 W CB 1.330 30.803 29.460 0.022 0.000 1.253 147 W HN 0.231 nan 8.180 nan 0.000 0.533 148 K N 4.541 125.041 120.400 0.167 0.000 2.376 148 K HA 0.509 4.830 4.320 0.001 0.000 0.257 148 K C -0.872 175.723 176.600 -0.007 0.000 0.939 148 K CA -0.785 55.532 56.287 0.050 0.000 0.809 148 K CB 1.960 34.449 32.500 -0.018 0.000 1.121 148 K HN 0.339 nan 8.250 nan 0.000 0.425 149 I N 3.259 123.765 120.570 -0.108 0.000 2.330 149 I HA 0.061 4.232 4.170 0.001 0.000 0.289 149 I C -0.310 175.652 176.117 -0.258 0.000 1.001 149 I CA -0.321 60.780 61.300 -0.331 0.000 1.193 149 I CB 1.092 38.806 38.000 -0.477 0.000 1.345 149 I HN 0.691 nan 8.210 nan 0.000 0.461 150 D N 5.659 125.904 120.400 -0.259 0.000 2.701 150 D HA -0.208 4.433 4.640 0.001 0.000 0.235 150 D C 1.177 177.423 176.300 -0.089 0.000 1.155 150 D CA 1.526 55.442 54.000 -0.141 0.000 0.649 150 D CB -0.823 39.933 40.800 -0.073 0.000 1.050 150 D HN 1.141 nan 8.370 nan 0.000 0.425 151 G N -1.410 107.337 108.800 -0.089 0.000 2.205 151 G HA2 -0.317 3.644 3.960 0.001 0.000 0.261 151 G HA3 -0.317 3.644 3.960 0.001 0.000 0.261 151 G C 0.378 175.251 174.900 -0.044 0.000 0.980 151 G CA 0.468 45.534 45.100 -0.057 0.000 0.632 151 G HN 0.548 nan 8.290 nan 0.000 0.533 152 S N 0.832 116.501 115.700 -0.052 0.000 2.438 152 S HA 0.475 4.946 4.470 0.001 0.000 0.293 152 S C 0.173 174.759 174.600 -0.025 0.000 1.141 152 S CA -0.424 57.754 58.200 -0.036 0.000 1.080 152 S CB 1.772 64.950 63.200 -0.037 0.000 0.978 152 S HN 0.514 nan 8.310 nan 0.000 0.479 153 E N 2.200 122.399 120.200 -0.003 0.000 2.502 153 E HA 0.020 4.371 4.350 0.001 0.000 0.261 153 E C 0.013 176.630 176.600 0.029 0.000 0.974 153 E CA 0.175 56.590 56.400 0.025 0.000 0.936 153 E CB 0.468 30.182 29.700 0.024 0.000 0.926 153 E HN 0.421 nan 8.360 nan 0.000 0.459 154 R N 2.900 123.443 120.500 0.071 0.000 2.575 154 R HA 0.160 4.500 4.340 0.001 0.000 0.293 154 R C -0.207 176.142 176.300 0.082 0.000 0.983 154 R CA -0.147 55.983 56.100 0.050 0.000 0.887 154 R CB 1.127 31.438 30.300 0.019 0.000 1.184 154 R HN 0.602 nan 8.270 nan 0.000 0.445 155 Q N 1.225 121.052 119.800 0.046 0.000 2.369 155 Q HA 0.290 4.630 4.340 0.001 0.000 0.254 155 Q C -0.419 175.593 176.000 0.019 0.000 0.858 155 Q CA -0.160 55.674 55.803 0.053 0.000 0.961 155 Q CB 0.603 29.372 28.738 0.052 0.000 1.119 155 Q HN 0.492 nan 8.270 nan 0.000 0.538 156 N N 0.788 119.488 118.700 0.001 0.000 2.475 156 N HA 0.261 5.002 4.740 0.001 0.000 0.267 156 N C 0.521 176.006 175.510 -0.042 0.000 1.169 156 N CA 1.292 54.336 53.050 -0.010 0.000 0.947 156 N CB 1.035 39.520 38.487 -0.005 0.000 1.061 156 N HN 0.410 nan 8.380 nan 0.000 0.466 157 G N 0.208 108.984 108.800 -0.039 0.000 2.143 157 G HA2 -0.227 3.733 3.960 0.001 0.000 0.249 157 G HA3 -0.227 3.733 3.960 0.001 0.000 0.249 157 G C -0.373 174.459 174.900 -0.112 0.000 0.981 157 G CA 0.055 45.114 45.100 -0.068 0.000 0.665 157 G HN 0.468 nan 8.290 nan 0.000 0.528 158 V N 1.188 121.052 119.914 -0.082 0.000 2.398 158 V HA 0.763 4.883 4.120 0.001 0.000 0.286 158 V C 0.417 176.524 176.094 0.022 0.000 1.026 158 V CA -0.542 61.710 62.300 -0.079 0.000 0.868 158 V CB 1.657 33.472 31.823 -0.013 0.000 0.982 158 V HN 0.315 nan 8.190 nan 0.000 0.443 159 L N 4.948 126.196 121.223 0.041 0.000 2.408 159 L HA 0.638 4.978 4.340 0.001 0.000 0.268 159 L C -0.647 176.291 176.870 0.113 0.000 0.986 159 L CA -0.651 54.239 54.840 0.084 0.000 0.820 159 L CB 2.466 44.563 42.059 0.063 0.000 1.303 159 L HN 0.532 nan 8.230 nan 0.000 0.411 160 N N 1.092 119.875 118.700 0.139 0.000 2.361 160 N HA 0.578 5.318 4.740 0.001 0.000 0.302 160 N C -1.149 174.457 175.510 0.160 0.000 1.074 160 N CA -0.447 52.654 53.050 0.085 0.000 0.850 160 N CB 2.281 40.799 38.487 0.050 0.000 1.228 160 N HN 0.422 nan 8.380 nan 0.000 0.491 161 S N 0.410 116.147 115.700 0.061 0.000 2.536 161 S HA 0.544 5.015 4.470 0.001 0.000 0.271 161 S C -1.498 173.209 174.600 0.179 0.000 1.134 161 S CA -0.722 57.622 58.200 0.240 0.000 0.897 161 S CB 0.996 64.306 63.200 0.183 0.000 1.094 161 S HN 0.395 nan 8.310 nan 0.000 0.473 162 W N 2.200 123.591 121.300 0.152 0.000 2.576 162 W HA 0.400 5.060 4.660 0.001 0.000 0.360 162 W C 0.589 177.210 176.519 0.170 0.000 1.109 162 W CA -0.737 56.713 57.345 0.175 0.000 1.237 162 W CB 1.690 31.238 29.460 0.147 0.000 1.369 162 W HN 0.743 nan 8.180 nan 0.000 0.609 163 T N -1.269 113.526 114.554 0.402 0.000 2.874 163 T HA 0.198 4.549 4.350 0.001 0.000 0.281 163 T C -0.007 174.895 174.700 0.336 0.000 0.994 163 T CA -0.722 61.552 62.100 0.291 0.000 1.015 163 T CB 1.383 70.375 68.868 0.206 0.000 1.028 163 T HN 0.197 nan 8.240 nan 0.000 0.523 164 D N 0.685 121.219 120.400 0.223 0.000 2.358 164 D HA 0.093 4.734 4.640 0.001 0.000 0.244 164 D C 0.316 176.648 176.300 0.053 0.000 1.163 164 D CA -0.270 53.852 54.000 0.202 0.000 0.945 164 D CB 0.564 41.444 40.800 0.134 0.000 1.152 164 D HN 0.678 nan 8.370 nan 0.000 0.451 165 Q N 0.835 120.582 119.800 -0.087 0.000 2.300 165 Q HA -0.047 4.293 4.340 0.001 0.000 0.280 165 Q C -0.633 175.222 176.000 -0.242 0.000 1.033 165 Q CA -0.032 55.456 55.803 -0.524 0.000 0.903 165 Q CB 0.485 28.960 28.738 -0.437 0.000 1.195 165 Q HN 0.267 nan 8.270 nan 0.000 0.386 166 D N 1.769 122.015 120.400 -0.256 0.000 2.458 166 D HA -0.055 4.585 4.640 0.001 0.000 0.243 166 D C 0.766 177.018 176.300 -0.081 0.000 1.146 166 D CA 0.471 54.399 54.000 -0.120 0.000 0.877 166 D CB 0.916 41.655 40.800 -0.102 0.000 1.176 166 D HN 0.563 nan 8.370 nan 0.000 0.461 167 S N 2.782 118.460 115.700 -0.036 0.000 2.387 167 S HA -0.235 4.236 4.470 0.001 0.000 0.230 167 S C 1.574 176.164 174.600 -0.016 0.000 1.035 167 S CA 1.720 59.912 58.200 -0.013 0.000 1.014 167 S CB -0.087 63.114 63.200 0.002 0.000 0.836 167 S HN 0.616 nan 8.310 nan 0.000 0.466 168 K N 0.390 120.776 120.400 -0.024 0.000 2.157 168 K HA 0.003 4.324 4.320 0.001 0.000 0.207 168 K C 1.209 177.788 176.600 -0.034 0.000 1.030 168 K CA 1.329 57.604 56.287 -0.020 0.000 0.965 168 K CB -0.234 32.259 32.500 -0.012 0.000 0.877 168 K HN 0.375 nan 8.250 nan 0.000 0.460 169 D N -0.542 119.831 120.400 -0.044 0.000 2.349 169 D HA 0.092 4.732 4.640 0.001 0.000 0.214 169 D C -0.326 175.921 176.300 -0.088 0.000 1.063 169 D CA 0.182 54.150 54.000 -0.054 0.000 0.847 169 D CB 0.690 41.468 40.800 -0.036 0.000 0.933 169 D HN 0.189 nan 8.370 nan 0.000 0.513 170 S N -1.060 114.575 115.700 -0.109 0.000 3.521 170 S HA -0.214 4.257 4.470 0.001 0.000 0.328 170 S C 0.637 175.121 174.600 -0.193 0.000 1.165 170 S CA 1.080 59.187 58.200 -0.154 0.000 0.941 170 S CB -2.793 60.318 63.200 -0.148 0.000 0.951 170 S HN 0.820 nan 8.310 nan 0.000 0.539 171 T N -1.467 112.974 114.554 -0.189 0.000 2.884 171 T HA 0.749 5.099 4.350 0.001 0.000 0.277 171 T C -0.217 174.210 174.700 -0.455 0.000 0.976 171 T CA -0.642 61.355 62.100 -0.171 0.000 0.956 171 T CB 0.887 69.705 68.868 -0.084 0.000 1.113 171 T HN 0.180 nan 8.240 nan 0.000 0.554 172 Y N -0.882 119.234 120.300 -0.308 0.000 2.587 172 Y HA 0.675 5.226 4.550 0.001 0.000 0.337 172 Y C 0.475 175.959 175.900 -0.692 0.000 1.065 172 Y CA -0.889 56.946 58.100 -0.443 0.000 1.126 172 Y CB 2.506 40.670 38.460 -0.493 0.000 1.279 172 Y HN 0.772 nan 8.280 nan 0.000 0.489 173 S N 1.743 117.359 115.700 -0.140 0.000 2.595 173 S HA 0.823 5.294 4.470 0.001 0.000 0.281 173 S C -1.283 173.358 174.600 0.069 0.000 1.117 173 S CA -0.880 57.284 58.200 -0.060 0.000 0.873 173 S CB 1.940 65.173 63.200 0.054 0.000 1.108 173 S HN 0.580 nan 8.310 nan 0.000 0.477 174 M N 0.189 119.787 119.600 -0.004 0.000 2.413 174 M HA 0.704 5.184 4.480 0.001 0.000 0.287 174 M C -0.933 175.356 176.300 -0.017 0.000 1.186 174 M CA -0.589 54.591 55.300 -0.200 0.000 0.927 174 M CB 1.706 33.763 32.600 -0.905 0.000 1.715 174 M HN 0.449 nan 8.290 nan 0.000 0.478 175 S N 1.226 116.971 115.700 0.075 0.000 2.509 175 S HA 0.851 5.322 4.470 0.001 0.000 0.297 175 S C -0.592 174.053 174.600 0.074 0.000 1.118 175 S CA -0.524 57.796 58.200 0.200 0.000 1.074 175 S CB 1.647 64.980 63.200 0.222 0.000 1.038 175 S HN 0.999 nan 8.310 nan 0.000 0.498 176 S N 1.701 117.506 115.700 0.175 0.000 2.498 176 S HA 0.656 5.126 4.470 0.001 0.000 0.317 176 S C -0.923 173.929 174.600 0.419 0.000 1.090 176 S CA -0.446 57.917 58.200 0.272 0.000 1.089 176 S CB 0.838 64.232 63.200 0.323 0.000 0.997 176 S HN 0.829 nan 8.310 nan 0.000 0.470 177 T N 5.069 119.766 114.554 0.237 0.000 2.812 177 T HA 0.470 4.821 4.350 0.001 0.000 0.282 177 T C -1.114 173.492 174.700 -0.156 0.000 0.990 177 T CA -0.430 61.724 62.100 0.089 0.000 0.960 177 T CB 1.170 70.065 68.868 0.045 0.000 0.948 177 T HN 0.529 nan 8.240 nan 0.000 0.438 178 L N 3.850 124.819 121.223 -0.422 0.000 2.280 178 L HA 0.577 4.918 4.340 0.001 0.000 0.287 178 L C -0.307 176.378 176.870 -0.308 0.000 1.023 178 L CA 0.109 54.596 54.840 -0.589 0.000 0.819 178 L CB 1.064 42.424 42.059 -1.165 0.000 1.212 178 L HN 0.558 nan 8.230 nan 0.000 0.420 179 T N 6.889 121.322 114.554 -0.200 0.000 2.770 179 T HA 0.640 4.990 4.350 0.001 0.000 0.297 179 T C -0.225 174.422 174.700 -0.090 0.000 0.997 179 T CA -0.187 61.838 62.100 -0.126 0.000 0.949 179 T CB 0.315 69.132 68.868 -0.085 0.000 0.941 179 T HN 0.455 nan 8.240 nan 0.000 0.457 180 L N 2.180 123.358 121.223 -0.074 0.000 2.283 180 L HA 0.665 5.006 4.340 0.001 0.000 0.259 180 L C 0.864 177.732 176.870 -0.004 0.000 1.027 180 L CA -1.354 53.480 54.840 -0.010 0.000 0.828 180 L CB 2.061 44.157 42.059 0.061 0.000 1.380 180 L HN 0.555 nan 8.230 nan 0.000 0.425 181 T N -3.330 111.245 114.554 0.036 0.000 2.882 181 T HA 0.169 4.519 4.350 0.001 0.000 0.287 181 T C 0.847 175.597 174.700 0.083 0.000 1.014 181 T CA -0.602 61.520 62.100 0.038 0.000 1.049 181 T CB 1.521 70.414 68.868 0.041 0.000 1.001 181 T HN 0.697 nan 8.240 nan 0.000 0.525 182 K N 0.380 120.821 120.400 0.067 0.000 2.089 182 K HA -0.262 4.058 4.320 0.001 0.000 0.210 182 K C 1.741 178.442 176.600 0.168 0.000 1.048 182 K CA 2.338 58.699 56.287 0.122 0.000 0.926 182 K CB -0.425 32.121 32.500 0.076 0.000 0.714 182 K HN 0.817 nan 8.250 nan 0.000 0.448 183 D N 0.006 120.472 120.400 0.110 0.000 2.144 183 D HA -0.121 4.519 4.640 0.001 0.000 0.200 183 D C 1.520 177.887 176.300 0.112 0.000 0.978 183 D CA 1.285 55.340 54.000 0.092 0.000 0.833 183 D CB 0.203 41.038 40.800 0.058 0.000 0.961 183 D HN 0.318 nan 8.370 nan 0.000 0.470 184 E N -1.046 119.238 120.200 0.140 0.000 2.047 184 E HA -0.196 4.154 4.350 0.001 0.000 0.191 184 E C 1.747 178.532 176.600 0.307 0.000 0.987 184 E CA 0.823 57.337 56.400 0.190 0.000 0.799 184 E CB -0.294 29.506 29.700 0.168 0.000 0.752 184 E HN 0.390 nan 8.360 nan 0.000 0.449 185 Y N 1.906 122.306 120.300 0.166 0.000 2.207 185 Y HA -0.213 4.338 4.550 0.001 0.000 0.287 185 Y C 1.347 177.398 175.900 0.252 0.000 1.156 185 Y CA 1.614 59.842 58.100 0.212 0.000 1.182 185 Y CB 0.073 38.571 38.460 0.064 0.000 0.979 185 Y HN -0.014 nan 8.280 nan 0.000 0.521 186 E N -0.448 119.810 120.200 0.096 0.000 2.445 186 E HA 0.014 4.365 4.350 0.001 0.000 0.189 186 E C 1.438 178.007 176.600 -0.051 0.000 1.069 186 E CA -0.067 56.314 56.400 -0.031 0.000 0.871 186 E CB 0.084 29.807 29.700 0.039 0.000 0.991 186 E HN 0.416 nan 8.360 nan 0.000 0.481 187 R N 0.059 120.525 120.500 -0.057 0.000 2.362 187 R HA 0.146 4.486 4.340 0.001 0.000 0.227 187 R C 0.047 175.975 176.300 -0.620 0.000 0.905 187 R CA 0.252 56.182 56.100 -0.284 0.000 1.067 187 R CB 0.428 30.547 30.300 -0.301 0.000 1.078 187 R HN 0.124 nan 8.270 nan 0.000 0.516 188 H N -2.131 116.909 119.070 -0.051 0.000 2.985 188 H HA 0.207 4.764 4.556 0.001 0.000 0.360 188 H C -0.105 175.144 175.328 -0.132 0.000 1.221 188 H CA -0.782 55.188 56.048 -0.130 0.000 1.121 188 H CB 1.807 31.425 29.762 -0.240 0.000 1.854 188 H HN -0.131 nan 8.280 nan 0.000 0.551 189 N N 0.094 118.756 118.700 -0.062 0.000 2.606 189 N HA -0.069 4.671 4.740 0.001 0.000 0.208 189 N C 0.225 175.671 175.510 -0.108 0.000 1.046 189 N CA 0.361 53.387 53.050 -0.041 0.000 0.891 189 N CB 0.847 39.316 38.487 -0.031 0.000 1.344 189 N HN 0.403 nan 8.380 nan 0.000 0.437 190 S N 0.547 116.089 115.700 -0.263 0.000 2.430 190 S HA 0.343 4.813 4.470 0.001 0.000 0.289 190 S C -1.319 172.944 174.600 -0.561 0.000 1.143 190 S CA -0.476 57.548 58.200 -0.293 0.000 1.067 190 S CB -0.247 62.843 63.200 -0.183 0.000 0.964 190 S HN 0.123 nan 8.310 nan 0.000 0.485 191 Y N 3.117 123.158 120.300 -0.432 0.000 2.334 191 Y HA 0.431 4.982 4.550 0.001 0.000 0.336 191 Y C 0.610 176.381 175.900 -0.215 0.000 0.960 191 Y CA -0.577 57.322 58.100 -0.335 0.000 1.164 191 Y CB 2.137 40.254 38.460 -0.571 0.000 1.155 191 Y HN 0.515 nan 8.280 nan 0.000 0.478 192 T N 3.312 117.898 114.554 0.053 0.000 2.881 192 T HA 0.474 4.824 4.350 0.001 0.000 0.290 192 T C -0.933 173.636 174.700 -0.218 0.000 1.000 192 T CA -0.695 61.367 62.100 -0.062 0.000 0.978 192 T CB 0.445 69.264 68.868 -0.081 0.000 0.997 192 T HN 0.762 nan 8.240 nan 0.000 0.443 193 c N 2.322 120.662 118.600 -0.434 0.000 2.507 193 c HA 0.836 5.406 4.570 0.001 0.000 0.319 193 c C -0.518 173.327 174.090 -0.408 0.000 1.208 193 c CA -0.859 55.029 56.329 -0.737 0.000 1.619 193 c CB 0.666 42.427 42.510 -1.247 0.000 2.230 193 c HN 0.908 nan 8.230 nan 0.000 0.492 194 E N 1.867 121.855 120.200 -0.353 0.000 2.216 194 E HA 0.580 4.930 4.350 0.001 0.000 0.260 194 E C -0.663 175.813 176.600 -0.207 0.000 0.880 194 E CA -0.320 55.948 56.400 -0.220 0.000 0.765 194 E CB 2.079 31.687 29.700 -0.152 0.000 1.174 194 E HN 0.968 nan 8.360 nan 0.000 0.417 195 A N 2.786 125.493 122.820 -0.189 0.000 2.276 195 A HA 0.512 4.832 4.320 0.001 0.000 0.316 195 A C -0.245 177.262 177.584 -0.130 0.000 1.229 195 A CA -0.411 51.514 52.037 -0.187 0.000 0.851 195 A CB 0.938 19.797 19.000 -0.234 0.000 1.165 195 A HN 0.450 nan 8.150 nan 0.000 0.513 196 T N 3.312 117.804 114.554 -0.102 0.000 2.791 196 T HA 0.447 4.797 4.350 0.001 0.000 0.288 196 T C -0.752 173.940 174.700 -0.013 0.000 0.999 196 T CA -0.096 61.972 62.100 -0.054 0.000 0.952 196 T CB 0.100 68.939 68.868 -0.048 0.000 0.938 196 T HN 0.723 nan 8.240 nan 0.000 0.444 197 H N 2.449 121.447 119.070 -0.120 0.000 2.768 197 H HA 0.284 4.841 4.556 0.001 0.000 0.371 197 H C 0.834 176.129 175.328 -0.055 0.000 1.151 197 H CA -0.803 55.178 56.048 -0.112 0.000 1.165 197 H CB 1.821 31.488 29.762 -0.158 0.000 1.722 197 H HN 0.624 nan 8.280 nan 0.000 0.543 198 K N 0.918 121.013 120.400 -0.509 0.000 2.442 198 K HA -0.082 4.239 4.320 0.001 0.000 0.198 198 K C 0.979 177.489 176.600 -0.150 0.000 1.044 198 K CA 1.708 57.827 56.287 -0.281 0.000 0.948 198 K CB -0.115 32.213 32.500 -0.287 0.000 0.762 198 K HN 0.482 nan 8.250 nan 0.000 0.472 199 T N -2.035 112.477 114.554 -0.070 0.000 3.035 199 T HA 0.008 4.359 4.350 0.001 0.000 0.268 199 T C 0.484 175.213 174.700 0.049 0.000 1.109 199 T CA 0.144 62.290 62.100 0.077 0.000 1.119 199 T CB -0.105 68.912 68.868 0.249 0.000 0.900 199 T HN 0.172 nan 8.240 nan 0.000 0.503 200 S N 0.172 115.887 115.700 0.025 0.000 2.547 200 S HA 0.432 4.903 4.470 0.001 0.000 0.270 200 S C 0.875 175.469 174.600 -0.010 0.000 1.150 200 S CA -0.455 57.751 58.200 0.009 0.000 0.850 200 S CB 1.862 65.070 63.200 0.015 0.000 1.118 200 S HN 0.387 nan 8.310 nan 0.000 0.461 201 T N -1.415 113.131 114.554 -0.013 0.000 3.043 201 T HA 0.107 4.457 4.350 0.001 0.000 0.263 201 T C 0.680 175.368 174.700 -0.021 0.000 1.094 201 T CA 0.341 62.430 62.100 -0.019 0.000 1.127 201 T CB -0.115 68.743 68.868 -0.017 0.000 0.905 201 T HN 0.382 nan 8.240 nan 0.000 0.490 202 S N 3.635 119.324 115.700 -0.018 0.000 2.489 202 S HA 0.470 4.940 4.470 0.001 0.000 0.277 202 S C -2.445 172.136 174.600 -0.031 0.000 1.230 202 S CA -1.077 57.109 58.200 -0.024 0.000 1.053 202 S CB 0.875 64.063 63.200 -0.020 0.000 0.955 202 S HN 0.313 nan 8.310 nan 0.000 0.488 203 P HA 0.223 nan 4.420 nan 0.000 0.269 203 P C -0.697 176.565 177.300 -0.063 0.000 1.209 203 P CA -0.301 62.764 63.100 -0.057 0.000 0.776 203 P CB 0.277 31.938 31.700 -0.066 0.000 0.876 204 I N 1.964 122.485 120.570 -0.080 0.000 2.371 204 I HA 0.157 4.328 4.170 0.001 0.000 0.290 204 I C -0.078 175.975 176.117 -0.106 0.000 1.028 204 I CA -0.317 60.932 61.300 -0.086 0.000 1.345 204 I CB 0.791 38.734 38.000 -0.096 0.000 1.407 204 I HN -0.018 nan 8.210 nan 0.000 0.501 205 V N 7.084 126.944 119.914 -0.090 0.000 2.448 205 V HA 0.491 4.611 4.120 0.001 0.000 0.295 205 V C -0.010 176.031 176.094 -0.089 0.000 1.025 205 V CA -0.787 61.454 62.300 -0.100 0.000 0.859 205 V CB 1.496 33.273 31.823 -0.078 0.000 0.988 205 V HN 0.540 nan 8.190 nan 0.000 0.431 206 K N 2.967 123.302 120.400 -0.108 0.000 2.371 206 K HA 0.831 5.152 4.320 0.001 0.000 0.251 206 K C -0.466 176.110 176.600 -0.041 0.000 0.934 206 K CA -0.366 55.880 56.287 -0.068 0.000 0.798 206 K CB 2.363 34.815 32.500 -0.081 0.000 1.204 206 K HN 0.905 nan 8.250 nan 0.000 0.427 207 S N 1.116 116.833 115.700 0.029 0.000 2.615 207 S HA 0.829 5.299 4.470 0.001 0.000 0.269 207 S C -1.230 173.489 174.600 0.198 0.000 1.161 207 S CA -0.889 57.346 58.200 0.059 0.000 0.817 207 S CB 1.163 64.350 63.200 -0.022 0.000 1.131 207 S HN 0.496 nan 8.310 nan 0.000 0.467 208 F N -0.542 119.479 119.950 0.118 0.000 2.645 208 F HA 0.745 5.273 4.527 0.001 0.000 0.310 208 F C -1.398 174.502 175.800 0.166 0.000 1.102 208 F CA -1.028 57.044 58.000 0.121 0.000 0.952 208 F CB 1.055 40.130 39.000 0.125 0.000 1.326 208 F HN 0.509 nan 8.300 nan 0.000 0.456 209 N N 2.156 121.022 118.700 0.276 0.000 2.408 209 N HA 0.285 5.026 4.740 0.001 0.000 0.280 209 N C 0.702 176.427 175.510 0.359 0.000 1.002 209 N CA -0.620 52.536 53.050 0.178 0.000 0.907 209 N CB 2.237 40.786 38.487 0.104 0.000 1.161 209 N HN 0.883 nan 8.380 nan 0.000 0.488 210 R N 2.846 123.545 120.500 0.333 0.000 2.103 210 R HA -0.190 4.150 4.340 0.001 0.000 0.242 210 R C 1.092 177.509 176.300 0.196 0.000 1.142 210 R CA 2.022 58.324 56.100 0.335 0.000 0.960 210 R CB -0.068 30.292 30.300 0.100 0.000 0.858 210 R HN 0.731 nan 8.270 nan 0.000 0.439 211 N N -0.477 118.298 118.700 0.124 0.000 2.571 211 N HA -0.067 4.674 4.740 0.001 0.000 0.189 211 N C -0.287 175.276 175.510 0.088 0.000 1.154 211 N CA 0.150 53.250 53.050 0.083 0.000 0.907 211 N CB 0.231 38.748 38.487 0.049 0.000 0.977 211 N HN 0.326 nan 8.380 nan 0.000 0.449 212 E N 0.000 120.273 120.200 0.122 0.000 2.725 212 E HA 0.000 4.351 4.350 0.001 0.000 0.291 212 E CA 0.000 56.461 56.400 0.102 0.000 0.976 212 E CB 0.000 29.764 29.700 0.107 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440