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 1k8c_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIPDIKLSSG HLMPSIGFGC WKLANATAGE QVYQAIKAGY RLFDGAEDYG DATA SEQUENCE NEKEVGDGVK RAIDEGLVKR EEIFLTSKLW NNYHDPKNVE TALNKTLADL DATA SEQUENCE KVDYVDLFLI HFPIAFKFVP IEEKYPPGFY CGDGNNFVYE DVPILETWKA DATA SEQUENCE LEKLVAAGKI KSIGVSNFPG ALLLDLLRGA TIKPAVLQVE HHPYLQQPKL DATA SEQUENCE IEFAQKAGVT ITAYSSFGPQ SFVXXNQGRA LNTPTLFAHD TIKAIAAKYN DATA SEQUENCE KTPAEVLLRW AAQRGIAVIP KSNLPERLVQ NRSFNTFDLT KEDFEEIAKL DATA SEQUENCE DIGLRFNDPW DWDNIPIFV 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.530 174.600 -0.117 0.000 1.055 4 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 4 S CB 0.000 63.138 63.200 -0.103 0.000 0.593 5 I N 4.445 124.932 120.570 -0.139 0.000 2.792 5 I HA 0.139 4.309 4.170 -0.000 0.000 0.284 5 I C -2.313 173.736 176.117 -0.113 0.000 1.166 5 I CA -0.856 60.350 61.300 -0.158 0.000 1.375 5 I CB 0.047 37.945 38.000 -0.169 0.000 1.421 5 I HN 0.288 nan 8.210 nan 0.000 0.544 6 P HA 0.053 nan 4.420 nan 0.000 0.266 6 P C -0.735 176.522 177.300 -0.072 0.000 1.195 6 P CA -0.004 63.049 63.100 -0.079 0.000 0.768 6 P CB 0.542 32.196 31.700 -0.076 0.000 0.838 7 D N 1.432 121.797 120.400 -0.058 0.000 2.277 7 D HA 0.454 5.094 4.640 -0.000 0.000 0.250 7 D C 0.079 176.346 176.300 -0.056 0.000 1.032 7 D CA -0.077 53.888 54.000 -0.057 0.000 0.947 7 D CB 1.160 41.941 40.800 -0.033 0.000 1.159 7 D HN 0.177 nan 8.370 nan 0.000 0.460 8 I N 0.927 121.457 120.570 -0.066 0.000 2.465 8 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 8 I C 0.210 176.305 176.117 -0.037 0.000 1.014 8 I CA -0.853 60.413 61.300 -0.057 0.000 1.093 8 I CB 2.028 39.984 38.000 -0.072 0.000 1.267 8 I HN -0.035 nan 8.210 nan 0.000 0.431 9 K N 7.138 127.523 120.400 -0.025 0.000 2.276 9 K HA 0.478 4.798 4.320 -0.000 0.000 0.285 9 K C -0.801 175.797 176.600 -0.004 0.000 1.062 9 K CA -0.432 55.852 56.287 -0.005 0.000 0.918 9 K CB 0.685 33.177 32.500 -0.013 0.000 1.055 9 K HN 0.552 nan 8.250 nan 0.000 0.477 10 L N 2.839 124.079 121.223 0.028 0.000 2.456 10 L HA 0.081 4.421 4.340 -0.000 0.000 0.257 10 L C 1.761 178.642 176.870 0.018 0.000 1.162 10 L CA -0.335 54.527 54.840 0.037 0.000 0.808 10 L CB 1.316 43.440 42.059 0.108 0.000 1.136 10 L HN 0.834 nan 8.230 nan 0.000 0.466 11 S N -1.293 114.415 115.700 0.014 0.000 2.493 11 S HA -0.151 4.319 4.470 -0.000 0.000 0.243 11 S C 1.523 176.125 174.600 0.004 0.000 0.991 11 S CA 0.959 59.159 58.200 0.000 0.000 0.957 11 S CB -0.448 62.754 63.200 0.002 0.000 0.756 11 S HN 0.793 nan 8.310 nan 0.000 0.521 12 S N -0.225 115.491 115.700 0.026 0.000 2.558 12 S HA 0.500 4.970 4.470 -0.000 0.000 0.217 12 S C 1.680 176.166 174.600 -0.189 0.000 0.975 12 S CA 0.465 58.663 58.200 -0.003 0.000 0.912 12 S CB -0.354 62.936 63.200 0.150 0.000 0.776 12 S HN 1.285 nan 8.310 nan 0.000 0.526 13 G N 1.206 109.918 108.800 -0.147 0.000 2.345 13 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 13 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 13 G C 0.064 174.856 174.900 -0.180 0.000 1.058 13 G CA 0.015 44.989 45.100 -0.209 0.000 0.632 13 G HN 0.635 nan 8.290 nan 0.000 0.508 14 H N 0.937 120.045 119.070 0.064 0.000 2.771 14 H HA 0.495 5.051 4.556 -0.000 0.000 0.364 14 H C 0.959 176.355 175.328 0.114 0.000 1.133 14 H CA 0.260 56.369 56.048 0.102 0.000 1.423 14 H CB 0.697 30.548 29.762 0.149 0.000 1.425 14 H HN 0.293 nan 8.280 nan 0.000 0.606 15 L N 2.366 123.739 121.223 0.251 0.000 2.379 15 L HA 0.370 4.710 4.340 -0.000 0.000 0.269 15 L C 0.458 177.387 176.870 0.099 0.000 1.084 15 L CA -0.317 54.603 54.840 0.133 0.000 0.802 15 L CB 0.919 43.034 42.059 0.093 0.000 1.175 15 L HN 0.387 nan 8.230 nan 0.000 0.448 16 M N 3.925 123.465 119.600 -0.101 0.000 2.213 16 M HA 0.443 4.923 4.480 -0.000 0.000 0.286 16 M C -2.624 173.488 176.300 -0.313 0.000 1.008 16 M CA -1.632 53.394 55.300 -0.455 0.000 0.937 16 M CB 2.651 34.910 32.600 -0.568 0.000 1.600 16 M HN 0.157 nan 8.290 nan 0.000 0.450 17 P HA 0.028 nan 4.420 nan 0.000 0.266 17 P C -0.076 177.134 177.300 -0.151 0.000 1.193 17 P CA 0.159 63.161 63.100 -0.164 0.000 0.770 17 P CB 0.689 32.319 31.700 -0.117 0.000 0.836 18 S N 1.883 117.527 115.700 -0.093 0.000 2.528 18 S HA 0.136 4.606 4.470 -0.000 0.000 0.219 18 S C 0.592 175.198 174.600 0.009 0.000 0.985 18 S CA 0.281 58.450 58.200 -0.051 0.000 0.914 18 S CB -0.360 62.816 63.200 -0.041 0.000 0.776 18 S HN 0.310 nan 8.310 nan 0.000 0.526 19 I N 1.419 121.986 120.570 -0.004 0.000 2.466 19 I HA 0.660 4.830 4.170 -0.000 0.000 0.289 19 I C 0.370 176.533 176.117 0.077 0.000 1.026 19 I CA -0.811 60.532 61.300 0.072 0.000 1.078 19 I CB 1.955 39.958 38.000 0.005 0.000 1.249 19 I HN 0.269 nan 8.210 nan 0.000 0.429 20 G N 4.453 113.359 108.800 0.178 0.000 3.015 20 G HA2 0.649 4.609 3.960 -0.000 0.000 0.281 20 G HA3 0.649 4.609 3.960 -0.000 0.000 0.281 20 G C -2.005 173.093 174.900 0.330 0.000 1.386 20 G CA -0.454 44.764 45.100 0.196 0.000 0.959 20 G HN 0.320 nan 8.290 nan 0.000 0.522 21 F N 1.156 121.046 119.950 -0.100 0.000 2.427 21 F HA 0.631 5.158 4.527 -0.000 0.000 0.348 21 F C 0.593 176.375 175.800 -0.029 0.000 1.125 21 F CA -0.873 56.990 58.000 -0.228 0.000 0.989 21 F CB 1.350 39.969 39.000 -0.634 0.000 1.165 21 F HN 0.615 nan 8.300 nan 0.000 0.442 22 G N 3.833 112.410 108.800 -0.370 0.000 2.442 22 G HA2 0.257 4.217 3.960 -0.000 0.000 0.249 22 G HA3 0.257 4.217 3.960 -0.000 0.000 0.249 22 G C -0.054 174.662 174.900 -0.308 0.000 1.263 22 G CA -0.441 44.535 45.100 -0.206 0.000 0.846 22 G HN 0.939 nan 8.290 nan 0.000 0.555 23 C N 2.064 121.368 119.300 0.008 0.000 3.183 23 C HA 0.183 4.643 4.460 -0.000 0.000 0.285 23 C C 0.536 175.508 174.990 -0.031 0.000 1.313 23 C CA -1.290 57.780 59.018 0.087 0.000 1.711 23 C CB -1.313 26.626 27.740 0.331 0.000 2.135 23 C HN 0.736 nan 8.230 nan 0.000 0.651 24 W N 2.744 123.687 121.300 -0.596 0.000 2.308 24 W HA 0.312 4.972 4.660 -0.000 0.000 0.324 24 W C 0.756 176.994 176.519 -0.469 0.000 1.387 24 W CA 0.002 56.741 57.345 -1.009 0.000 1.250 24 W CB 0.237 29.047 29.460 -1.084 0.000 1.257 24 W HN 0.206 nan 8.180 nan 0.000 0.554 25 K N 3.017 123.211 120.400 -0.343 0.000 3.500 25 K HA -0.245 4.075 4.320 -0.000 0.000 0.313 25 K C -0.236 176.251 176.600 -0.187 0.000 1.338 25 K CA 0.603 56.661 56.287 -0.381 0.000 0.963 25 K CB -2.130 29.963 32.500 -0.678 0.000 1.267 25 K HN 0.456 nan 8.250 nan 0.000 0.448 26 L N 1.678 122.849 121.223 -0.085 0.000 2.530 26 L HA 0.187 4.527 4.340 -0.000 0.000 0.273 26 L C 0.966 177.840 176.870 0.006 0.000 1.141 26 L CA 0.648 55.485 54.840 -0.005 0.000 0.905 26 L CB 0.313 42.423 42.059 0.086 0.000 1.202 26 L HN 0.255 nan 8.230 nan 0.000 0.473 27 A N 3.953 126.767 122.820 -0.009 0.000 2.565 27 A HA 0.009 4.329 4.320 -0.000 0.000 0.237 27 A C 1.294 178.889 177.584 0.018 0.000 1.053 27 A CA 0.044 52.077 52.037 -0.007 0.000 0.755 27 A CB -0.097 18.895 19.000 -0.013 0.000 0.980 27 A HN 0.863 nan 8.150 nan 0.000 0.506 28 N N 1.920 120.630 118.700 0.016 0.000 2.149 28 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 28 N C 1.847 177.369 175.510 0.020 0.000 1.019 28 N CA 2.010 55.075 53.050 0.026 0.000 0.857 28 N CB -0.315 38.185 38.487 0.022 0.000 0.997 28 N HN 0.793 nan 8.380 nan 0.000 0.426 29 A N -0.354 122.472 122.820 0.010 0.000 2.015 29 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 29 A C 1.934 179.524 177.584 0.010 0.000 1.163 29 A CA 1.949 53.990 52.037 0.006 0.000 0.646 29 A CB -0.594 18.406 19.000 0.000 0.000 0.806 29 A HN 0.475 nan 8.150 nan 0.000 0.448 30 T N -5.068 109.498 114.554 0.020 0.000 3.043 30 T HA 0.556 4.906 4.350 -0.000 0.000 0.272 30 T C 1.520 176.251 174.700 0.051 0.000 0.990 30 T CA 0.803 62.921 62.100 0.030 0.000 0.897 30 T CB 0.258 69.145 68.868 0.032 0.000 1.111 30 T HN 0.406 nan 8.240 nan 0.000 0.529 31 A N 1.955 124.809 122.820 0.057 0.000 1.908 31 A HA 0.253 4.573 4.320 -0.000 0.000 0.218 31 A C 2.494 180.123 177.584 0.075 0.000 1.181 31 A CA 1.767 53.857 52.037 0.089 0.000 0.627 31 A CB -1.560 17.495 19.000 0.090 0.000 0.818 31 A HN 0.599 nan 8.150 nan 0.000 0.445 32 G N -0.416 108.407 108.800 0.038 0.000 2.459 32 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 32 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 32 G C 1.477 176.396 174.900 0.030 0.000 1.183 32 G CA 1.432 46.539 45.100 0.011 0.000 0.776 32 G HN 0.585 nan 8.290 nan 0.000 0.552 33 E N 0.563 120.782 120.200 0.032 0.000 2.077 33 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 33 E C 2.587 179.258 176.600 0.119 0.000 0.989 33 E CA 1.481 57.922 56.400 0.067 0.000 0.800 33 E CB -0.311 29.412 29.700 0.038 0.000 0.746 33 E HN 0.606 nan 8.360 nan 0.000 0.452 34 Q N -0.482 119.373 119.800 0.092 0.000 2.084 34 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 34 Q C 2.309 178.304 176.000 -0.009 0.000 0.978 34 Q CA 1.528 57.379 55.803 0.080 0.000 0.844 34 Q CB -0.009 28.831 28.738 0.170 0.000 0.898 34 Q HN 0.212 nan 8.270 nan 0.000 0.426 35 V N 0.257 120.195 119.914 0.041 0.000 2.343 35 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 35 V C 1.950 177.997 176.094 -0.079 0.000 1.051 35 V CA 1.912 64.177 62.300 -0.058 0.000 1.036 35 V CB -0.637 31.080 31.823 -0.177 0.000 0.654 35 V HN 0.396 nan 8.190 nan 0.000 0.451 36 Y N 0.946 121.171 120.300 -0.125 0.000 2.128 36 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 36 Y C 2.688 178.561 175.900 -0.046 0.000 1.154 36 Y CA 1.946 59.996 58.100 -0.083 0.000 1.149 36 Y CB -0.239 38.185 38.460 -0.059 0.000 0.976 36 Y HN 0.213 nan 8.280 nan 0.000 0.505 37 Q N 0.275 120.053 119.800 -0.036 0.000 2.124 37 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 37 Q C 2.576 178.483 176.000 -0.156 0.000 0.977 37 Q CA 1.471 57.203 55.803 -0.119 0.000 0.850 37 Q CB -0.957 27.775 28.738 -0.010 0.000 0.901 37 Q HN 0.645 nan 8.270 nan 0.000 0.429 38 A N 0.817 123.505 122.820 -0.221 0.000 1.902 38 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 38 A C 2.191 179.815 177.584 0.067 0.000 1.181 38 A CA 1.083 52.949 52.037 -0.285 0.000 0.623 38 A CB -0.641 17.816 19.000 -0.906 0.000 0.818 38 A HN 0.314 nan 8.150 nan 0.000 0.443 39 I N -0.534 120.094 120.570 0.096 0.000 2.179 39 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 39 I C 2.392 178.500 176.117 -0.015 0.000 1.088 39 I CA 1.664 63.042 61.300 0.131 0.000 1.357 39 I CB -0.327 37.698 38.000 0.042 0.000 1.051 39 I HN 0.301 nan 8.210 nan 0.000 0.409 40 K N 0.851 121.144 120.400 -0.178 0.000 2.209 40 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 40 K C 1.927 178.493 176.600 -0.057 0.000 1.048 40 K CA 1.374 57.557 56.287 -0.173 0.000 0.940 40 K CB -0.190 32.138 32.500 -0.286 0.000 0.729 40 K HN 0.318 nan 8.250 nan 0.000 0.451 41 A N 0.092 122.914 122.820 0.003 0.000 2.238 41 A HA 0.181 4.501 4.320 -0.000 0.000 0.208 41 A C 1.419 179.034 177.584 0.052 0.000 1.177 41 A CA 0.957 53.033 52.037 0.064 0.000 0.804 41 A CB -0.123 18.966 19.000 0.148 0.000 0.823 41 A HN 0.424 nan 8.150 nan 0.000 0.482 42 G N -2.720 106.106 108.800 0.042 0.000 2.211 42 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.201 42 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.201 42 G C -0.049 174.807 174.900 -0.074 0.000 0.997 42 G CA -0.098 44.976 45.100 -0.043 0.000 0.652 42 G HN 0.332 nan 8.290 nan 0.000 0.500 43 Y N 0.677 120.955 120.300 -0.037 0.000 2.346 43 Y HA 0.655 5.205 4.550 -0.000 0.000 0.330 43 Y C 1.690 177.580 175.900 -0.017 0.000 1.178 43 Y CA -0.175 57.869 58.100 -0.093 0.000 1.331 43 Y CB 0.852 39.165 38.460 -0.246 0.000 1.253 43 Y HN -0.030 nan 8.280 nan 0.000 0.529 44 R N 1.533 122.089 120.500 0.093 0.000 2.507 44 R HA 0.226 4.566 4.340 -0.000 0.000 0.230 44 R C -0.695 175.743 176.300 0.230 0.000 0.897 44 R CA -0.142 56.083 56.100 0.208 0.000 1.006 44 R CB 0.258 30.646 30.300 0.147 0.000 1.341 44 R HN 0.631 nan 8.270 nan 0.000 0.604 45 L N 1.178 122.411 121.223 0.016 0.000 2.296 45 L HA 0.528 4.868 4.340 -0.000 0.000 0.286 45 L C -1.361 175.394 176.870 -0.191 0.000 1.023 45 L CA -0.568 54.338 54.840 0.111 0.000 0.812 45 L CB 0.741 42.826 42.059 0.043 0.000 1.223 45 L HN -0.215 nan 8.230 nan 0.000 0.421 46 F N 2.998 123.141 119.950 0.322 0.000 2.460 46 F HA 0.268 4.795 4.527 0.000 0.000 0.341 46 F C -0.142 175.825 175.800 0.278 0.000 1.130 46 F CA -0.762 57.421 58.000 0.306 0.000 0.962 46 F CB 1.444 40.602 39.000 0.263 0.000 1.171 46 F HN 0.458 nan 8.300 nan 0.000 0.436 47 D N 2.607 123.204 120.400 0.328 0.000 2.365 47 D HA 0.495 5.135 4.640 -0.000 0.000 0.237 47 D C 0.286 176.797 176.300 0.351 0.000 1.190 47 D CA 0.196 54.369 54.000 0.289 0.000 0.867 47 D CB 0.545 41.473 40.800 0.214 0.000 1.050 47 D HN 0.674 nan 8.370 nan 0.000 0.491 48 G N 1.879 110.861 108.800 0.302 0.000 3.075 48 G HA2 0.861 4.821 3.960 -0.000 0.000 0.253 48 G HA3 0.861 4.821 3.960 -0.000 0.000 0.253 48 G C -1.247 173.601 174.900 -0.087 0.000 1.353 48 G CA -0.482 44.793 45.100 0.293 0.000 1.051 48 G HN 0.717 nan 8.290 nan 0.000 0.553 49 A N -1.605 121.011 122.820 -0.339 0.000 2.590 49 A HA 0.576 4.896 4.320 -0.000 0.000 0.294 49 A C 0.283 177.709 177.584 -0.262 0.000 1.046 49 A CA -0.165 51.542 52.037 -0.551 0.000 0.684 49 A CB 0.572 18.709 19.000 -1.438 0.000 1.279 49 A HN 0.564 nan 8.150 nan 0.000 0.415 50 E N 0.322 120.525 120.200 0.005 0.000 2.077 50 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 50 E C 0.980 177.500 176.600 -0.133 0.000 0.989 50 E CA 1.718 58.191 56.400 0.122 0.000 0.800 50 E CB 0.022 29.964 29.700 0.403 0.000 0.746 50 E HN 0.810 nan 8.360 nan 0.000 0.452 51 D N -0.375 119.882 120.400 -0.239 0.000 2.218 51 D HA -0.182 4.458 4.640 -0.000 0.000 0.204 51 D C 1.189 177.389 176.300 -0.167 0.000 0.976 51 D CA 0.849 54.538 54.000 -0.519 0.000 0.853 51 D CB 0.029 40.288 40.800 -0.901 0.000 0.939 51 D HN 0.180 nan 8.370 nan 0.000 0.481 52 Y N -0.112 120.150 120.300 -0.063 0.000 2.571 52 Y HA 0.184 4.734 4.550 0.000 0.000 0.294 52 Y C 2.291 178.193 175.900 0.004 0.000 1.141 52 Y CA 0.596 58.727 58.100 0.051 0.000 1.308 52 Y CB -0.878 37.669 38.460 0.144 0.000 1.002 52 Y HN 0.083 nan 8.280 nan 0.000 0.551 53 G N 1.247 110.087 108.800 0.066 0.000 2.187 53 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.261 53 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.261 53 G C 0.428 175.383 174.900 0.092 0.000 1.000 53 G CA 0.789 45.899 45.100 0.017 0.000 0.718 53 G HN 0.559 nan 8.290 nan 0.000 0.519 54 N N -0.865 117.921 118.700 0.144 0.000 2.299 54 N HA 0.174 4.914 4.740 -0.000 0.000 0.246 54 N C 0.959 176.548 175.510 0.132 0.000 1.254 54 N CA 0.374 53.501 53.050 0.129 0.000 0.879 54 N CB 0.132 38.699 38.487 0.134 0.000 1.214 54 N HN 0.412 nan 8.380 nan 0.000 0.510 55 E N 1.032 121.317 120.200 0.142 0.000 2.153 55 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 55 E C 1.260 177.905 176.600 0.075 0.000 0.988 55 E CA 0.842 57.313 56.400 0.119 0.000 0.811 55 E CB 0.136 29.913 29.700 0.129 0.000 0.746 55 E HN 0.420 nan 8.360 nan 0.000 0.466 56 K N 0.850 121.294 120.400 0.073 0.000 2.032 56 K HA -0.213 4.106 4.320 -0.000 0.000 0.209 56 K C 1.888 178.502 176.600 0.024 0.000 1.048 56 K CA 1.527 57.838 56.287 0.039 0.000 0.927 56 K CB 0.133 32.659 32.500 0.043 0.000 0.712 56 K HN -0.039 nan 8.250 nan 0.000 0.441 57 E N -0.113 120.110 120.200 0.038 0.000 2.107 57 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 57 E C 1.848 178.460 176.600 0.020 0.000 0.982 57 E CA 0.700 57.116 56.400 0.027 0.000 0.809 57 E CB 0.001 29.725 29.700 0.040 0.000 0.756 57 E HN 0.018 nan 8.360 nan 0.000 0.459 58 V N 0.602 120.541 119.914 0.041 0.000 2.407 58 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 58 V C 2.178 178.240 176.094 -0.053 0.000 1.055 58 V CA 1.996 64.305 62.300 0.015 0.000 1.049 58 V CB -0.960 30.910 31.823 0.079 0.000 0.662 58 V HN 0.441 nan 8.190 nan 0.000 0.455 59 G N -0.499 108.284 108.800 -0.028 0.000 2.408 59 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 59 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 59 G C 1.244 176.109 174.900 -0.057 0.000 1.150 59 G CA 0.890 45.959 45.100 -0.051 0.000 0.776 59 G HN 0.496 nan 8.290 nan 0.000 0.542 60 D N 0.865 121.240 120.400 -0.042 0.000 2.117 60 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 60 D C 2.657 178.924 176.300 -0.055 0.000 0.987 60 D CA 1.303 55.275 54.000 -0.046 0.000 0.829 60 D CB -0.779 39.998 40.800 -0.038 0.000 0.961 60 D HN 0.299 nan 8.370 nan 0.000 0.460 61 G N 0.910 109.677 108.800 -0.056 0.000 2.446 61 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 61 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 61 G C 1.886 176.758 174.900 -0.047 0.000 1.168 61 G CA 0.980 46.056 45.100 -0.041 0.000 0.771 61 G HN 0.247 nan 8.290 nan 0.000 0.551 62 V N 0.922 120.757 119.914 -0.132 0.000 2.343 62 V HA -0.139 3.981 4.120 -0.000 0.000 0.247 62 V C 2.649 178.713 176.094 -0.050 0.000 1.051 62 V CA 2.232 64.455 62.300 -0.128 0.000 1.036 62 V CB -0.405 31.314 31.823 -0.173 0.000 0.654 62 V HN 0.473 nan 8.190 nan 0.000 0.451 63 K N 0.329 120.700 120.400 -0.050 0.000 2.097 63 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 63 K C 2.382 178.973 176.600 -0.014 0.000 1.049 63 K CA 1.517 57.783 56.287 -0.034 0.000 0.933 63 K CB -0.145 32.330 32.500 -0.042 0.000 0.717 63 K HN 0.339 nan 8.250 nan 0.000 0.442 64 R N 0.090 120.581 120.500 -0.015 0.000 2.075 64 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 64 R C 2.090 178.447 176.300 0.096 0.000 1.126 64 R CA 1.290 57.379 56.100 -0.018 0.000 0.963 64 R CB -0.281 29.936 30.300 -0.139 0.000 0.858 64 R HN 0.262 nan 8.270 nan 0.000 0.435 65 A N 0.888 123.819 122.820 0.184 0.000 1.972 65 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 65 A C 2.079 179.722 177.584 0.098 0.000 1.169 65 A CA 1.173 53.332 52.037 0.204 0.000 0.635 65 A CB -0.344 18.727 19.000 0.119 0.000 0.810 65 A HN 0.363 nan 8.150 nan 0.000 0.446 66 I N -0.551 120.052 120.570 0.055 0.000 2.406 66 I HA -0.141 4.029 4.170 -0.000 0.000 0.249 66 I C 1.582 177.717 176.117 0.030 0.000 1.122 66 I CA 1.016 62.337 61.300 0.034 0.000 1.431 66 I CB -0.345 37.663 38.000 0.013 0.000 1.087 66 I HN 0.181 nan 8.210 nan 0.000 0.424 67 D N 0.997 121.411 120.400 0.024 0.000 2.178 67 D HA -0.163 4.477 4.640 -0.000 0.000 0.202 67 D C 1.756 178.071 176.300 0.025 0.000 0.974 67 D CA 1.162 55.170 54.000 0.014 0.000 0.841 67 D CB -0.120 40.679 40.800 -0.002 0.000 0.953 67 D HN 0.398 nan 8.370 nan 0.000 0.478 68 E N -0.454 119.776 120.200 0.049 0.000 2.502 68 E HA 0.159 4.509 4.350 -0.000 0.000 0.194 68 E C 1.060 177.694 176.600 0.057 0.000 1.062 68 E CA 0.206 56.644 56.400 0.062 0.000 0.867 68 E CB 0.252 30.023 29.700 0.118 0.000 0.888 68 E HN 0.252 nan 8.360 nan 0.000 0.510 69 G N 1.212 110.041 108.800 0.047 0.000 2.153 69 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 69 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 69 G C 0.830 175.753 174.900 0.039 0.000 0.994 69 G CA 0.447 45.569 45.100 0.038 0.000 0.698 69 G HN 0.298 nan 8.290 nan 0.000 0.521 70 L N -0.930 120.322 121.223 0.048 0.000 2.156 70 L HA 0.229 4.569 4.340 -0.000 0.000 0.208 70 L C 1.474 178.362 176.870 0.030 0.000 1.095 70 L CA 1.566 56.425 54.840 0.031 0.000 0.770 70 L CB -0.501 41.568 42.059 0.016 0.000 0.914 70 L HN 0.534 nan 8.230 nan 0.000 0.439 71 V N -4.716 115.222 119.914 0.040 0.000 3.232 71 V HA 0.481 4.601 4.120 -0.000 0.000 0.303 71 V C -1.044 175.076 176.094 0.044 0.000 1.311 71 V CA -1.257 61.071 62.300 0.046 0.000 1.061 71 V CB 2.206 34.065 31.823 0.061 0.000 1.085 71 V HN -0.073 nan 8.190 nan 0.000 0.447 72 K N 0.113 120.542 120.400 0.049 0.000 2.267 72 K HA 0.541 4.861 4.320 -0.000 0.000 0.246 72 K C 0.575 177.206 176.600 0.052 0.000 0.954 72 K CA -1.030 55.284 56.287 0.044 0.000 0.824 72 K CB 2.535 35.062 32.500 0.045 0.000 1.167 72 K HN 0.769 nan 8.250 nan 0.000 0.431 73 R N 2.272 122.795 120.500 0.039 0.000 2.134 73 R HA -0.218 4.122 4.340 -0.000 0.000 0.248 73 R C 1.553 177.897 176.300 0.073 0.000 1.143 73 R CA 2.399 58.517 56.100 0.030 0.000 0.957 73 R CB -0.231 30.078 30.300 0.014 0.000 0.867 73 R HN 0.737 nan 8.270 nan 0.000 0.441 74 E N 0.443 120.704 120.200 0.103 0.000 2.516 74 E HA -0.148 4.202 4.350 -0.000 0.000 0.199 74 E C 0.311 176.987 176.600 0.127 0.000 1.069 74 E CA 1.018 57.498 56.400 0.133 0.000 0.876 74 E CB -0.044 29.723 29.700 0.113 0.000 0.843 74 E HN 0.672 nan 8.360 nan 0.000 0.530 75 E N 0.314 120.583 120.200 0.115 0.000 2.481 75 E HA 0.188 4.538 4.350 -0.000 0.000 0.198 75 E C 0.121 176.820 176.600 0.166 0.000 1.027 75 E CA -0.177 56.297 56.400 0.124 0.000 0.900 75 E CB 0.639 30.396 29.700 0.094 0.000 0.993 75 E HN 0.154 nan 8.360 nan 0.000 0.482 76 I N 1.176 121.851 120.570 0.174 0.000 2.404 76 I HA 0.240 4.410 4.170 -0.000 0.000 0.293 76 I C -0.692 175.585 176.117 0.265 0.000 0.992 76 I CA -0.822 60.621 61.300 0.239 0.000 1.149 76 I CB 0.902 39.011 38.000 0.181 0.000 1.315 76 I HN -0.061 nan 8.210 nan 0.000 0.446 77 F N 7.362 127.425 119.950 0.189 0.000 2.361 77 F HA 0.486 5.013 4.527 0.000 0.000 0.364 77 F C -0.701 175.218 175.800 0.198 0.000 1.117 77 F CA -0.531 57.566 58.000 0.161 0.000 1.071 77 F CB 0.725 39.805 39.000 0.134 0.000 1.188 77 F HN 0.218 nan 8.300 nan 0.000 0.464 78 L N 6.104 127.324 121.223 -0.005 0.000 2.272 78 L HA 0.448 4.788 4.340 -0.000 0.000 0.289 78 L C -0.122 176.777 176.870 0.048 0.000 1.032 78 L CA -0.472 54.429 54.840 0.102 0.000 0.810 78 L CB 1.623 43.675 42.059 -0.012 0.000 1.205 78 L HN 0.516 nan 8.230 nan 0.000 0.422 79 T N 1.612 116.314 114.554 0.247 0.000 2.794 79 T HA 0.446 4.796 4.350 -0.000 0.000 0.280 79 T C -0.226 174.594 174.700 0.200 0.000 0.987 79 T CA -0.306 61.941 62.100 0.245 0.000 0.993 79 T CB 1.931 70.994 68.868 0.326 0.000 0.939 79 T HN 0.576 nan 8.240 nan 0.000 0.449 80 S N 2.103 117.943 115.700 0.234 0.000 2.740 80 S HA 0.760 5.230 4.470 -0.000 0.000 0.300 80 S C -1.583 173.132 174.600 0.192 0.000 1.147 80 S CA -0.875 57.471 58.200 0.243 0.000 0.871 80 S CB 1.081 64.486 63.200 0.340 0.000 1.173 80 S HN 0.613 nan 8.310 nan 0.000 0.510 81 K N 1.262 121.693 120.400 0.053 0.000 2.501 81 K HA 0.416 4.736 4.320 -0.000 0.000 0.252 81 K C -1.692 174.843 176.600 -0.108 0.000 0.934 81 K CA -0.762 55.392 56.287 -0.222 0.000 0.797 81 K CB 1.949 34.201 32.500 -0.413 0.000 1.270 81 K HN 0.437 nan 8.250 nan 0.000 0.431 82 L N 3.764 124.725 121.223 -0.438 0.000 2.369 82 L HA 0.201 4.541 4.340 -0.000 0.000 0.279 82 L C -0.163 176.941 176.870 0.391 0.000 1.108 82 L CA 0.018 54.840 54.840 -0.031 0.000 0.852 82 L CB 0.137 42.032 42.059 -0.275 0.000 1.169 82 L HN 0.640 nan 8.230 nan 0.000 0.452 83 W N 5.244 126.794 121.300 0.416 0.000 2.093 83 W HA -0.017 4.643 4.660 -0.000 0.000 0.352 83 W C 0.771 177.417 176.519 0.212 0.000 1.294 83 W CA -0.700 56.831 57.345 0.310 0.000 1.290 83 W CB 0.745 30.345 29.460 0.233 0.000 1.149 83 W HN 0.685 nan 8.180 nan 0.000 0.606 84 N N 2.206 120.103 118.700 -1.338 0.000 2.272 84 N HA -0.219 4.521 4.740 -0.000 0.000 0.185 84 N C 0.821 175.971 175.510 -0.600 0.000 1.014 84 N CA 1.662 54.036 53.050 -1.126 0.000 0.870 84 N CB -0.417 36.917 38.487 -1.922 0.000 0.975 84 N HN 0.429 nan 8.380 nan 0.000 0.433 85 N N -0.369 118.063 118.700 -0.447 0.000 2.515 85 N HA -0.046 4.694 4.740 -0.000 0.000 0.185 85 N C -0.197 175.342 175.510 0.048 0.000 1.109 85 N CA 0.448 53.387 53.050 -0.185 0.000 0.903 85 N CB -0.010 38.306 38.487 -0.285 0.000 0.969 85 N HN 0.375 nan 8.380 nan 0.000 0.450 86 Y N -1.206 119.343 120.300 0.415 0.000 2.734 86 Y HA 0.307 4.857 4.550 -0.000 0.000 0.278 86 Y C 0.995 177.112 175.900 0.363 0.000 1.108 86 Y CA -0.841 57.521 58.100 0.436 0.000 1.211 86 Y CB -0.855 37.874 38.460 0.448 0.000 1.182 86 Y HN 0.273 nan 8.280 nan 0.000 0.547 87 H N -0.959 118.248 119.070 0.229 0.000 2.436 87 H HA -0.063 4.493 4.556 -0.000 0.000 0.294 87 H C 0.369 175.777 175.328 0.133 0.000 1.048 87 H CA 0.374 56.518 56.048 0.160 0.000 1.353 87 H CB 0.475 30.302 29.762 0.109 0.000 1.414 87 H HN 0.211 nan 8.280 nan 0.000 0.536 88 D N 1.206 121.751 120.400 0.240 0.000 2.472 88 D HA -0.047 4.593 4.640 -0.000 0.000 0.248 88 D C -1.661 174.684 176.300 0.075 0.000 1.174 88 D CA -1.604 52.469 54.000 0.122 0.000 0.883 88 D CB 1.230 42.066 40.800 0.060 0.000 1.149 88 D HN 0.082 nan 8.370 nan 0.000 0.488 89 P HA -0.218 nan 4.420 nan 0.000 0.217 89 P C 0.993 178.294 177.300 0.002 0.000 1.151 89 P CA 1.990 65.112 63.100 0.036 0.000 0.849 89 P CB -0.008 31.711 31.700 0.033 0.000 0.787 90 K N -0.956 119.425 120.400 -0.030 0.000 2.515 90 K HA -0.046 4.274 4.320 -0.000 0.000 0.196 90 K C 0.965 177.488 176.600 -0.129 0.000 1.038 90 K CA 1.486 57.731 56.287 -0.070 0.000 0.967 90 K CB -0.612 31.838 32.500 -0.083 0.000 0.780 90 K HN 0.220 nan 8.250 nan 0.000 0.483 91 N N -0.206 118.418 118.700 -0.127 0.000 2.257 91 N HA 0.035 4.774 4.740 -0.000 0.000 0.200 91 N C 1.132 176.669 175.510 0.044 0.000 1.163 91 N CA -0.111 52.846 53.050 -0.154 0.000 0.891 91 N CB 0.755 39.027 38.487 -0.359 0.000 1.067 91 N HN -0.125 nan 8.380 nan 0.000 0.497 92 V N 1.782 121.747 119.914 0.085 0.000 2.252 92 V HA -0.282 3.837 4.120 -0.000 0.000 0.249 92 V C 2.282 178.439 176.094 0.105 0.000 1.056 92 V CA 1.950 64.337 62.300 0.145 0.000 1.022 92 V CB -0.404 31.489 31.823 0.116 0.000 0.641 92 V HN 0.388 nan 8.190 nan 0.000 0.445 93 E N -0.296 119.927 120.200 0.037 0.000 2.153 93 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 93 E C 2.159 178.746 176.600 -0.022 0.000 0.988 93 E CA 1.606 58.005 56.400 -0.001 0.000 0.811 93 E CB -0.102 29.586 29.700 -0.020 0.000 0.746 93 E HN 0.664 nan 8.360 nan 0.000 0.466 94 T N 0.472 115.015 114.554 -0.018 0.000 2.708 94 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 94 T C 1.857 176.504 174.700 -0.088 0.000 1.037 94 T CA 1.382 63.461 62.100 -0.035 0.000 1.146 94 T CB -0.333 68.542 68.868 0.012 0.000 0.865 94 T HN 0.348 nan 8.240 nan 0.000 0.435 95 A N 1.279 124.034 122.820 -0.109 0.000 1.877 95 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 95 A C 2.260 179.840 177.584 -0.007 0.000 1.186 95 A CA 1.353 53.282 52.037 -0.180 0.000 0.620 95 A CB -0.875 18.027 19.000 -0.163 0.000 0.822 95 A HN 0.403 nan 8.150 nan 0.000 0.443 96 L N 0.378 121.615 121.223 0.023 0.000 2.083 96 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 96 L C 1.750 178.515 176.870 -0.175 0.000 1.083 96 L CA 2.191 56.930 54.840 -0.168 0.000 0.752 96 L CB -0.768 41.114 42.059 -0.295 0.000 0.899 96 L HN 0.317 nan 8.230 nan 0.000 0.433 97 N N -0.072 118.555 118.700 -0.121 0.000 2.223 97 N HA -0.202 4.538 4.740 -0.000 0.000 0.185 97 N C 1.811 177.252 175.510 -0.115 0.000 1.016 97 N CA 1.201 54.184 53.050 -0.112 0.000 0.863 97 N CB -0.212 38.223 38.487 -0.086 0.000 0.983 97 N HN 0.312 nan 8.380 nan 0.000 0.429 98 K N 0.614 120.937 120.400 -0.129 0.000 2.057 98 K HA 0.046 4.366 4.320 -0.000 0.000 0.206 98 K C 1.830 178.374 176.600 -0.094 0.000 1.050 98 K CA 1.400 57.589 56.287 -0.163 0.000 0.935 98 K CB -0.789 31.534 32.500 -0.295 0.000 0.715 98 K HN -0.021 nan 8.250 nan 0.000 0.439 99 T N 1.438 115.965 114.554 -0.045 0.000 2.684 99 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 99 T C 1.681 176.337 174.700 -0.072 0.000 1.036 99 T CA 1.632 63.728 62.100 -0.006 0.000 1.148 99 T CB -0.221 68.651 68.868 0.007 0.000 0.863 99 T HN 0.131 nan 8.240 nan 0.000 0.436 100 L N 0.631 121.778 121.223 -0.127 0.000 2.046 100 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 100 L C 3.054 179.865 176.870 -0.099 0.000 1.077 100 L CA 1.281 56.041 54.840 -0.133 0.000 0.747 100 L CB -0.700 41.272 42.059 -0.145 0.000 0.896 100 L HN 0.233 nan 8.230 nan 0.000 0.432 101 A N -0.082 122.686 122.820 -0.087 0.000 1.902 101 A HA -0.233 4.086 4.320 -0.000 0.000 0.217 101 A C 1.922 179.472 177.584 -0.056 0.000 1.181 101 A CA 2.058 54.051 52.037 -0.072 0.000 0.623 101 A CB -0.529 18.425 19.000 -0.076 0.000 0.818 101 A HN 0.348 nan 8.150 nan 0.000 0.443 102 D N 0.031 120.404 120.400 -0.044 0.000 2.097 102 D HA -0.090 4.550 4.640 -0.000 0.000 0.195 102 D C 1.796 178.086 176.300 -0.018 0.000 0.989 102 D CA 1.037 55.029 54.000 -0.013 0.000 0.827 102 D CB -0.369 40.452 40.800 0.034 0.000 0.966 102 D HN 0.418 nan 8.370 nan 0.000 0.456 103 L N -0.051 121.153 121.223 -0.033 0.000 2.465 103 L HA -0.001 4.339 4.340 -0.000 0.000 0.224 103 L C 0.297 177.122 176.870 -0.075 0.000 1.145 103 L CA 0.334 55.144 54.840 -0.050 0.000 0.834 103 L CB -0.278 41.740 42.059 -0.067 0.000 0.944 103 L HN 0.040 nan 8.230 nan 0.000 0.451 104 K N 0.170 120.525 120.400 -0.074 0.000 3.244 104 K HA -0.149 4.171 4.320 -0.000 0.000 0.270 104 K C -0.706 175.833 176.600 -0.102 0.000 1.016 104 K CA 0.492 56.733 56.287 -0.076 0.000 0.754 104 K CB -1.736 30.728 32.500 -0.060 0.000 1.326 104 K HN 0.318 nan 8.250 nan 0.000 0.465 105 V N -3.986 115.848 119.914 -0.134 0.000 3.130 105 V HA 0.434 4.554 4.120 -0.000 0.000 0.310 105 V C 0.548 176.539 176.094 -0.172 0.000 1.158 105 V CA -0.881 61.301 62.300 -0.196 0.000 1.029 105 V CB 2.158 33.788 31.823 -0.321 0.000 1.057 105 V HN 0.006 nan 8.190 nan 0.000 0.436 106 D N 0.075 120.381 120.400 -0.158 0.000 2.348 106 D HA 0.202 4.842 4.640 -0.000 0.000 0.211 106 D C -0.094 176.230 176.300 0.040 0.000 0.998 106 D CA 1.664 55.651 54.000 -0.021 0.000 0.873 106 D CB 0.270 41.130 40.800 0.100 0.000 0.925 106 D HN 0.804 nan 8.370 nan 0.000 0.524 107 Y N -1.864 118.361 120.300 -0.124 0.000 2.677 107 Y HA 0.449 4.999 4.550 -0.000 0.000 0.334 107 Y C -1.171 174.621 175.900 -0.180 0.000 1.196 107 Y CA -1.730 56.274 58.100 -0.160 0.000 1.059 107 Y CB 0.729 39.099 38.460 -0.151 0.000 1.315 107 Y HN -0.238 nan 8.280 nan 0.000 0.455 108 V N -1.290 118.544 119.914 -0.133 0.000 2.769 108 V HA 0.531 4.651 4.120 -0.000 0.000 0.312 108 V C -0.383 175.664 176.094 -0.078 0.000 1.058 108 V CA -0.428 61.749 62.300 -0.204 0.000 0.952 108 V CB 1.878 33.590 31.823 -0.185 0.000 1.019 108 V HN 0.945 nan 8.190 nan 0.000 0.445 109 D N 1.721 121.949 120.400 -0.287 0.000 2.149 109 D HA 0.134 4.774 4.640 -0.000 0.000 0.201 109 D C 0.117 176.176 176.300 -0.402 0.000 0.972 109 D CA 1.353 55.025 54.000 -0.547 0.000 0.835 109 D CB 0.167 40.086 40.800 -1.468 0.000 0.966 109 D HN 0.455 nan 8.370 nan 0.000 0.476 110 L N -0.266 120.835 121.223 -0.203 0.000 2.470 110 L HA 0.451 4.791 4.340 -0.000 0.000 0.268 110 L C -2.053 174.956 176.870 0.230 0.000 0.964 110 L CA -0.872 54.039 54.840 0.118 0.000 0.839 110 L CB 1.678 43.954 42.059 0.362 0.000 1.276 110 L HN -0.219 nan 8.230 nan 0.000 0.403 111 F N 5.825 125.781 119.950 0.010 0.000 2.460 111 F HA 0.666 5.193 4.527 0.000 0.000 0.341 111 F C -1.237 174.576 175.800 0.021 0.000 1.130 111 F CA -0.972 57.030 58.000 0.002 0.000 0.962 111 F CB 1.240 40.222 39.000 -0.029 0.000 1.171 111 F HN 0.327 nan 8.300 nan 0.000 0.436 112 L N 6.289 127.405 121.223 -0.178 0.000 2.331 112 L HA 0.510 4.850 4.340 -0.000 0.000 0.275 112 L C -0.126 176.587 176.870 -0.260 0.000 1.022 112 L CA -1.031 53.714 54.840 -0.159 0.000 0.812 112 L CB 2.042 44.052 42.059 -0.082 0.000 1.257 112 L HN 0.416 nan 8.230 nan 0.000 0.435 113 I N 1.885 122.391 120.570 -0.106 0.000 2.436 113 I HA -0.043 4.127 4.170 -0.000 0.000 0.289 113 I C 1.339 177.523 176.117 0.111 0.000 1.083 113 I CA 0.219 61.505 61.300 -0.023 0.000 1.372 113 I CB 0.596 38.649 38.000 0.089 0.000 1.408 113 I HN 0.722 nan 8.210 nan 0.000 0.516 114 H N 6.005 125.109 119.070 0.057 0.000 2.321 114 H HA -0.005 4.551 4.556 -0.000 0.000 0.300 114 H C -0.254 175.025 175.328 -0.080 0.000 1.087 114 H CA 1.214 57.297 56.048 0.058 0.000 1.319 114 H CB 0.422 30.357 29.762 0.289 0.000 1.379 114 H HN 0.414 nan 8.280 nan 0.000 0.501 115 F N -1.190 118.928 119.950 0.279 0.000 2.613 115 F HA 0.286 4.813 4.527 -0.000 0.000 0.310 115 F C -2.151 173.750 175.800 0.167 0.000 1.085 115 F CA -2.503 55.593 58.000 0.160 0.000 0.945 115 F CB 2.067 41.027 39.000 -0.065 0.000 1.298 115 F HN -0.096 nan 8.300 nan 0.000 0.455 116 P HA 0.286 nan 4.420 nan 0.000 0.218 116 P C -0.760 176.475 177.300 -0.109 0.000 1.793 116 P CA 0.610 63.671 63.100 -0.064 0.000 0.941 116 P CB -0.150 31.147 31.700 -0.673 0.000 1.919 117 I N 0.247 120.750 120.570 -0.112 0.000 2.569 117 I HA 0.521 4.691 4.170 -0.000 0.000 0.290 117 I C -0.302 175.441 176.117 -0.622 0.000 1.088 117 I CA -1.166 59.947 61.300 -0.312 0.000 1.047 117 I CB 2.633 40.411 38.000 -0.369 0.000 1.237 117 I HN -0.055 nan 8.210 nan 0.000 0.421 118 A N 6.433 129.035 122.820 -0.364 0.000 2.394 118 A HA 0.689 5.009 4.320 -0.000 0.000 0.333 118 A C -0.790 176.843 177.584 0.082 0.000 1.397 118 A CA -0.320 51.503 52.037 -0.357 0.000 0.884 118 A CB 0.022 18.960 19.000 -0.103 0.000 1.147 118 A HN 0.429 nan 8.150 nan 0.000 0.505 119 F N 1.307 121.174 119.950 -0.138 0.000 2.410 119 F HA 0.279 4.806 4.527 -0.000 0.000 0.334 119 F C 1.163 176.908 175.800 -0.091 0.000 1.134 119 F CA -0.852 57.063 58.000 -0.141 0.000 1.227 119 F CB 0.860 39.746 39.000 -0.189 0.000 1.194 119 F HN 0.568 nan 8.300 nan 0.000 0.571 120 K N 2.438 122.872 120.400 0.057 0.000 2.489 120 K HA -0.031 4.289 4.320 -0.000 0.000 0.278 120 K C -0.357 176.310 176.600 0.112 0.000 1.000 120 K CA -0.249 56.069 56.287 0.052 0.000 1.012 120 K CB 0.174 32.635 32.500 -0.066 0.000 0.903 120 K HN 0.435 nan 8.250 nan 0.000 0.485 121 F N 4.775 124.756 119.950 0.051 0.000 2.572 121 F HA 0.127 4.654 4.527 -0.000 0.000 0.370 121 F C -0.704 175.154 175.800 0.096 0.000 1.103 121 F CA 0.049 58.116 58.000 0.112 0.000 1.286 121 F CB 0.593 39.691 39.000 0.163 0.000 1.105 121 F HN 0.121 nan 8.300 nan 0.000 0.583 122 V N 7.799 127.329 119.914 -0.640 0.000 2.531 122 V HA 0.326 4.446 4.120 -0.000 0.000 0.301 122 V C -2.177 173.458 176.094 -0.765 0.000 1.034 122 V CA -1.940 60.076 62.300 -0.473 0.000 0.865 122 V CB 1.698 33.460 31.823 -0.102 0.000 0.995 122 V HN 0.667 nan 8.190 nan 0.000 0.424 123 P HA 0.155 nan 4.420 nan 0.000 0.267 123 P C 1.092 178.372 177.300 -0.032 0.000 1.200 123 P CA -0.153 62.776 63.100 -0.285 0.000 0.772 123 P CB 0.585 32.270 31.700 -0.024 0.000 0.855 124 I N 1.704 122.309 120.570 0.059 0.000 2.208 124 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 124 I C 1.640 177.799 176.117 0.069 0.000 1.097 124 I CA 1.909 63.256 61.300 0.079 0.000 1.363 124 I CB -1.396 36.547 38.000 -0.095 0.000 1.051 124 I HN 0.434 nan 8.210 nan 0.000 0.413 125 E N 0.565 120.788 120.200 0.038 0.000 2.150 125 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 125 E C 2.036 178.661 176.600 0.041 0.000 0.985 125 E CA 0.838 57.258 56.400 0.032 0.000 0.814 125 E CB -0.180 29.537 29.700 0.027 0.000 0.752 125 E HN 0.418 nan 8.360 nan 0.000 0.466 126 E N 0.784 121.013 120.200 0.049 0.000 2.072 126 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 126 E C 0.087 176.710 176.600 0.037 0.000 0.982 126 E CA 0.999 57.428 56.400 0.047 0.000 0.803 126 E CB 0.326 30.068 29.700 0.071 0.000 0.755 126 E HN -0.026 nan 8.360 nan 0.000 0.453 127 K N -1.021 119.432 120.400 0.089 0.000 2.579 127 K HA 0.170 4.490 4.320 -0.000 0.000 0.257 127 K C -2.242 174.482 176.600 0.208 0.000 0.950 127 K CA -0.649 55.682 56.287 0.074 0.000 0.862 127 K CB 0.680 33.160 32.500 -0.032 0.000 1.317 127 K HN 0.039 nan 8.250 nan 0.000 0.436 128 Y N 3.919 124.236 120.300 0.029 0.000 2.401 128 Y HA 0.426 4.976 4.550 0.000 0.000 0.330 128 Y C -2.504 173.408 175.900 0.020 0.000 1.071 128 Y CA -1.547 56.591 58.100 0.064 0.000 1.049 128 Y CB 1.588 40.093 38.460 0.077 0.000 1.239 128 Y HN 0.528 nan 8.280 nan 0.000 0.437 129 P HA 0.320 nan 4.420 nan 0.000 0.275 129 P C -2.290 174.841 177.300 -0.282 0.000 1.228 129 P CA -1.370 61.280 63.100 -0.750 0.000 0.786 129 P CB 0.912 32.195 31.700 -0.694 0.000 0.927 130 P HA -0.083 nan 4.420 nan 0.000 0.222 130 P C 0.902 178.213 177.300 0.019 0.000 1.153 130 P CA 1.314 64.455 63.100 0.068 0.000 0.798 130 P CB -0.068 31.767 31.700 0.224 0.000 0.796 131 G N 0.943 109.639 108.800 -0.173 0.000 2.583 131 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.292 131 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.292 131 G C 0.371 175.462 174.900 0.317 0.000 1.203 131 G CA 0.369 45.329 45.100 -0.234 0.000 0.987 131 G HN 0.143 nan 8.290 nan 0.000 0.554 132 F N 0.838 120.816 119.950 0.046 0.000 2.811 132 F HA 0.327 4.854 4.527 -0.000 0.000 0.301 132 F C 1.130 176.621 175.800 -0.516 0.000 1.151 132 F CA -0.338 57.535 58.000 -0.212 0.000 1.412 132 F CB -0.846 37.976 39.000 -0.298 0.000 1.113 132 F HN 0.381 nan 8.300 nan 0.000 0.579 133 Y N -0.012 120.169 120.300 -0.198 0.000 2.465 133 Y HA 0.168 4.718 4.550 -0.000 0.000 0.331 133 Y C 0.442 176.157 175.900 -0.308 0.000 1.102 133 Y CA -0.821 57.117 58.100 -0.271 0.000 1.358 133 Y CB 0.561 38.926 38.460 -0.159 0.000 1.213 133 Y HN 0.047 nan 8.280 nan 0.000 0.525 134 C N 5.181 123.926 119.300 -0.925 0.000 2.742 134 C HA 0.382 4.842 4.460 -0.000 0.000 0.283 134 C C 1.361 175.845 174.990 -0.842 0.000 1.451 134 C CA -0.032 58.512 59.018 -0.789 0.000 1.785 134 C CB -0.686 26.624 27.740 -0.717 0.000 2.664 134 C HN 1.253 nan 8.230 nan 0.000 0.544 135 G N 2.026 109.895 108.800 -1.551 0.000 2.143 135 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 135 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 135 G C -0.312 174.323 174.900 -0.442 0.000 0.991 135 G CA 0.739 45.303 45.100 -0.894 0.000 0.689 135 G HN 0.578 nan 8.290 nan 0.000 0.522 136 D N -1.059 119.071 120.400 -0.449 0.000 2.934 136 D HA 0.564 5.204 4.640 -0.000 0.000 0.249 136 D C 1.157 177.395 176.300 -0.103 0.000 1.293 136 D CA 1.473 55.367 54.000 -0.177 0.000 0.812 136 D CB -0.101 40.593 40.800 -0.176 0.000 1.439 136 D HN 1.417 nan 8.370 nan 0.000 0.555 137 G N 2.744 111.572 108.800 0.047 0.000 2.574 137 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.286 137 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.286 137 G C 0.689 175.595 174.900 0.010 0.000 1.212 137 G CA 0.226 45.355 45.100 0.048 0.000 0.979 137 G HN 0.468 nan 8.290 nan 0.000 0.557 138 N N 2.221 120.885 118.700 -0.061 0.000 2.270 138 N HA 0.072 4.812 4.740 -0.000 0.000 0.198 138 N C 0.201 175.553 175.510 -0.264 0.000 1.117 138 N CA 0.039 53.005 53.050 -0.140 0.000 0.845 138 N CB -0.109 38.330 38.487 -0.080 0.000 0.980 138 N HN 0.465 nan 8.380 nan 0.000 0.486 139 N N 0.878 119.444 118.700 -0.224 0.000 2.530 139 N HA 0.087 4.827 4.740 -0.000 0.000 0.273 139 N C -0.286 174.989 175.510 -0.392 0.000 1.173 139 N CA 0.139 53.067 53.050 -0.204 0.000 0.967 139 N CB 0.559 38.971 38.487 -0.124 0.000 1.109 139 N HN -0.048 nan 8.380 nan 0.000 0.453 140 F N 0.673 120.434 119.950 -0.316 0.000 2.427 140 F HA 0.277 4.804 4.527 0.000 0.000 0.352 140 F C 0.632 176.071 175.800 -0.602 0.000 1.100 140 F CA -0.428 57.234 58.000 -0.563 0.000 1.191 140 F CB 0.841 39.558 39.000 -0.471 0.000 1.128 140 F HN 0.007 nan 8.300 nan 0.000 0.533 141 V N 3.998 123.532 119.914 -0.633 0.000 2.709 141 V HA 0.441 4.561 4.120 -0.000 0.000 0.308 141 V C -0.953 174.802 176.094 -0.566 0.000 1.062 141 V CA -1.190 60.844 62.300 -0.442 0.000 0.901 141 V CB 1.756 33.423 31.823 -0.261 0.000 1.003 141 V HN 0.528 nan 8.190 nan 0.000 0.425 142 Y N 0.980 121.313 120.300 0.055 0.000 2.587 142 Y HA 0.667 5.217 4.550 -0.000 0.000 0.337 142 Y C 0.339 176.274 175.900 0.057 0.000 1.065 142 Y CA -1.025 57.128 58.100 0.087 0.000 1.126 142 Y CB 1.553 40.055 38.460 0.070 0.000 1.279 142 Y HN 0.558 nan 8.280 nan 0.000 0.489 143 E N 0.316 120.652 120.200 0.226 0.000 2.227 143 E HA 0.224 4.574 4.350 -0.000 0.000 0.268 143 E C -1.474 175.197 176.600 0.119 0.000 0.907 143 E CA -0.945 55.542 56.400 0.146 0.000 0.786 143 E CB 1.407 31.190 29.700 0.137 0.000 1.191 143 E HN 0.459 nan 8.360 nan 0.000 0.411 144 D N 2.020 122.475 120.400 0.090 0.000 2.608 144 D HA 0.114 4.754 4.640 -0.000 0.000 0.224 144 D C -0.926 175.418 176.300 0.073 0.000 1.123 144 D CA 0.219 54.259 54.000 0.067 0.000 1.030 144 D CB 0.191 41.021 40.800 0.050 0.000 1.093 144 D HN 0.005 nan 8.370 nan 0.000 0.497 145 V N 3.198 123.167 119.914 0.092 0.000 2.325 145 V HA 0.254 4.374 4.120 -0.000 0.000 0.280 145 V C -1.976 174.189 176.094 0.118 0.000 1.016 145 V CA -1.696 60.672 62.300 0.113 0.000 0.818 145 V CB 1.503 33.422 31.823 0.160 0.000 1.019 145 V HN 0.149 nan 8.190 nan 0.000 0.434 146 P HA 0.186 nan 4.420 nan 0.000 0.268 146 P C 1.266 178.640 177.300 0.124 0.000 1.208 146 P CA -0.308 62.840 63.100 0.081 0.000 0.777 146 P CB 0.714 32.450 31.700 0.061 0.000 0.875 147 I N 1.318 121.961 120.570 0.121 0.000 2.151 147 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 147 I C 2.054 178.300 176.117 0.214 0.000 1.080 147 I CA 1.636 63.046 61.300 0.183 0.000 1.339 147 I CB -1.378 36.724 38.000 0.171 0.000 1.039 147 I HN 0.389 nan 8.210 nan 0.000 0.409 148 L N 0.954 122.278 121.223 0.168 0.000 2.127 148 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 148 L C 2.449 179.445 176.870 0.210 0.000 1.089 148 L CA 1.786 56.745 54.840 0.199 0.000 0.757 148 L CB -0.661 41.471 42.059 0.121 0.000 0.899 148 L HN 0.183 nan 8.230 nan 0.000 0.434 149 E N -0.739 119.553 120.200 0.152 0.000 2.051 149 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 149 E C 2.112 178.787 176.600 0.124 0.000 0.991 149 E CA 1.821 58.294 56.400 0.122 0.000 0.799 149 E CB -0.676 29.083 29.700 0.099 0.000 0.748 149 E HN 0.501 nan 8.360 nan 0.000 0.449 150 T N 1.233 115.869 114.554 0.137 0.000 2.720 150 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 150 T C 1.419 176.182 174.700 0.104 0.000 1.037 150 T CA 1.102 63.256 62.100 0.090 0.000 1.144 150 T CB -0.348 68.523 68.868 0.006 0.000 0.864 150 T HN 0.382 nan 8.240 nan 0.000 0.444 151 W N 2.257 123.565 121.300 0.012 0.000 2.355 151 W HA -0.121 4.539 4.660 0.000 0.000 0.309 151 W C 1.954 178.489 176.519 0.026 0.000 1.206 151 W CA 1.227 58.581 57.345 0.015 0.000 1.284 151 W CB -0.194 29.282 29.460 0.027 0.000 1.145 151 W HN 0.267 nan 8.180 nan 0.000 0.502 152 K N 0.054 120.527 120.400 0.122 0.000 2.147 152 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 152 K C 2.221 178.790 176.600 -0.051 0.000 1.049 152 K CA 1.489 57.795 56.287 0.032 0.000 0.936 152 K CB -0.470 32.083 32.500 0.087 0.000 0.722 152 K HN 0.078 nan 8.250 nan 0.000 0.446 153 A N 1.150 123.950 122.820 -0.033 0.000 1.969 153 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 153 A C 2.046 179.577 177.584 -0.088 0.000 1.169 153 A CA 1.123 53.139 52.037 -0.036 0.000 0.635 153 A CB -0.433 18.569 19.000 0.004 0.000 0.810 153 A HN 0.146 nan 8.150 nan 0.000 0.445 154 L N -0.890 120.220 121.223 -0.187 0.000 2.072 154 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 154 L C 2.523 179.213 176.870 -0.299 0.000 1.079 154 L CA 1.318 56.004 54.840 -0.256 0.000 0.752 154 L CB -0.572 41.205 42.059 -0.472 0.000 0.906 154 L HN 0.437 nan 8.230 nan 0.000 0.436 155 E N 0.289 120.259 120.200 -0.384 0.000 2.118 155 E HA -0.296 4.054 4.350 -0.000 0.000 0.195 155 E C 2.098 178.622 176.600 -0.126 0.000 0.992 155 E CA 1.285 57.534 56.400 -0.251 0.000 0.804 155 E CB -0.059 29.538 29.700 -0.172 0.000 0.741 155 E HN 0.335 nan 8.360 nan 0.000 0.458 156 K N 1.030 121.370 120.400 -0.100 0.000 2.057 156 K HA -0.125 4.194 4.320 -0.000 0.000 0.206 156 K C 2.061 178.625 176.600 -0.060 0.000 1.050 156 K CA 0.849 57.100 56.287 -0.060 0.000 0.935 156 K CB 0.006 32.481 32.500 -0.042 0.000 0.715 156 K HN 0.085 nan 8.250 nan 0.000 0.439 157 L N 0.520 121.700 121.223 -0.072 0.000 2.201 157 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 157 L C 2.220 179.047 176.870 -0.072 0.000 1.105 157 L CA 0.364 55.163 54.840 -0.067 0.000 0.775 157 L CB -0.141 41.880 42.059 -0.063 0.000 0.913 157 L HN 0.027 nan 8.230 nan 0.000 0.440 158 V N 0.103 119.969 119.914 -0.080 0.000 2.358 158 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 158 V C 2.698 178.761 176.094 -0.051 0.000 1.047 158 V CA 1.768 64.029 62.300 -0.065 0.000 1.035 158 V CB -0.702 31.083 31.823 -0.063 0.000 0.658 158 V HN 0.474 nan 8.190 nan 0.000 0.452 159 A N -0.164 122.628 122.820 -0.046 0.000 2.067 159 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 159 A C 2.225 179.787 177.584 -0.037 0.000 1.158 159 A CA 1.573 53.590 52.037 -0.034 0.000 0.661 159 A CB -0.481 18.503 19.000 -0.028 0.000 0.801 159 A HN 0.564 nan 8.150 nan 0.000 0.452 160 A N -1.826 120.968 122.820 -0.043 0.000 2.208 160 A HA 0.395 4.715 4.320 -0.000 0.000 0.209 160 A C 1.871 179.428 177.584 -0.046 0.000 1.161 160 A CA 1.240 53.252 52.037 -0.041 0.000 0.782 160 A CB -0.816 18.159 19.000 -0.043 0.000 0.816 160 A HN 1.797 nan 8.150 nan 0.000 0.477 161 G N -0.606 108.160 108.800 -0.057 0.000 2.176 161 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.253 161 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.253 161 G C 0.880 175.744 174.900 -0.058 0.000 0.979 161 G CA 0.745 45.800 45.100 -0.075 0.000 0.641 161 G HN 0.536 nan 8.290 nan 0.000 0.530 162 K N -0.530 119.842 120.400 -0.047 0.000 2.418 162 K HA 0.391 4.711 4.320 -0.000 0.000 0.195 162 K C 0.690 177.268 176.600 -0.037 0.000 1.035 162 K CA 0.665 56.932 56.287 -0.033 0.000 1.003 162 K CB 0.396 32.845 32.500 -0.085 0.000 0.793 162 K HN 0.521 nan 8.250 nan 0.000 0.494 163 I N 0.471 121.008 120.570 -0.055 0.000 2.607 163 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 163 I C 0.428 176.501 176.117 -0.074 0.000 1.129 163 I CA -0.733 60.536 61.300 -0.051 0.000 1.042 163 I CB 2.199 40.167 38.000 -0.053 0.000 1.242 163 I HN -0.274 nan 8.210 nan 0.000 0.421 164 K N 2.185 122.519 120.400 -0.110 0.000 2.021 164 K HA 0.219 4.539 4.320 -0.000 0.000 0.205 164 K C 0.263 176.849 176.600 -0.023 0.000 1.047 164 K CA 0.935 57.078 56.287 -0.239 0.000 0.943 164 K CB 0.113 32.289 32.500 -0.539 0.000 0.725 164 K HN 0.582 nan 8.250 nan 0.000 0.439 165 S N 0.385 116.106 115.700 0.036 0.000 2.549 165 S HA 0.571 5.041 4.470 -0.000 0.000 0.280 165 S C -0.101 174.573 174.600 0.124 0.000 1.109 165 S CA -0.947 57.342 58.200 0.148 0.000 0.905 165 S CB 2.077 65.429 63.200 0.253 0.000 1.081 165 S HN 0.241 nan 8.310 nan 0.000 0.477 166 I N -0.812 119.827 120.570 0.114 0.000 2.797 166 I HA 1.051 5.221 4.170 -0.000 0.000 0.307 166 I C 0.251 176.529 176.117 0.269 0.000 1.033 166 I CA -0.864 60.484 61.300 0.080 0.000 1.071 166 I CB 1.874 39.720 38.000 -0.256 0.000 1.255 166 I HN 0.767 nan 8.210 nan 0.000 0.445 167 G N 2.161 111.136 108.800 0.292 0.000 2.634 167 G HA2 0.635 4.595 3.960 -0.000 0.000 0.309 167 G HA3 0.635 4.595 3.960 -0.000 0.000 0.309 167 G C -1.288 173.690 174.900 0.130 0.000 1.299 167 G CA -0.177 45.084 45.100 0.267 0.000 0.798 167 G HN 1.096 nan 8.290 nan 0.000 0.490 168 V N -2.893 116.945 119.914 -0.127 0.000 3.102 168 V HA 0.943 5.063 4.120 -0.000 0.000 0.312 168 V C -0.385 175.593 176.094 -0.194 0.000 1.135 168 V CA -0.650 61.429 62.300 -0.369 0.000 1.022 168 V CB 1.431 32.486 31.823 -1.281 0.000 1.056 168 V HN 1.304 nan 8.190 nan 0.000 0.436 169 S N 1.686 117.341 115.700 -0.075 0.000 2.536 169 S HA 0.584 5.054 4.470 -0.000 0.000 0.287 169 S C -0.050 174.692 174.600 0.238 0.000 1.101 169 S CA -0.188 58.061 58.200 0.082 0.000 0.950 169 S CB 0.937 64.161 63.200 0.039 0.000 1.056 169 S HN 1.253 nan 8.310 nan 0.000 0.481 170 N N 1.121 119.995 118.700 0.289 0.000 2.725 170 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 170 N C -1.332 174.440 175.510 0.438 0.000 1.103 170 N CA 0.821 54.108 53.050 0.396 0.000 0.707 170 N CB -1.487 37.102 38.487 0.171 0.000 1.043 170 N HN 0.442 nan 8.380 nan 0.000 0.553 171 F N 1.502 121.527 119.950 0.126 0.000 2.410 171 F HA 0.438 4.965 4.527 -0.000 0.000 0.349 171 F C -1.415 174.452 175.800 0.113 0.000 1.117 171 F CA -2.168 55.871 58.000 0.065 0.000 1.104 171 F CB 0.973 39.989 39.000 0.027 0.000 1.122 171 F HN -0.085 nan 8.300 nan 0.000 0.483 172 P HA 0.201 nan 4.420 nan 0.000 0.278 172 P C 0.685 178.043 177.300 0.095 0.000 1.266 172 P CA -0.269 62.925 63.100 0.158 0.000 0.807 172 P CB 1.006 32.758 31.700 0.086 0.000 1.094 173 G N 0.837 109.664 108.800 0.043 0.000 2.513 173 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.219 173 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.219 173 G C 1.600 176.414 174.900 -0.143 0.000 1.160 173 G CA 1.283 46.346 45.100 -0.061 0.000 0.767 173 G HN 0.610 nan 8.290 nan 0.000 0.571 174 A N 0.018 122.761 122.820 -0.128 0.000 1.933 174 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 174 A C 2.379 179.913 177.584 -0.084 0.000 1.175 174 A CA 1.703 53.661 52.037 -0.132 0.000 0.628 174 A CB -0.395 18.535 19.000 -0.116 0.000 0.814 174 A HN 0.399 nan 8.150 nan 0.000 0.444 175 L N -0.959 120.223 121.223 -0.068 0.000 2.056 175 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 175 L C 2.262 179.194 176.870 0.104 0.000 1.078 175 L CA 1.709 56.511 54.840 -0.064 0.000 0.749 175 L CB -0.556 41.348 42.059 -0.259 0.000 0.901 175 L HN 0.392 nan 8.230 nan 0.000 0.433 176 L N -1.109 120.237 121.223 0.205 0.000 2.046 176 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 176 L C 2.313 179.274 176.870 0.151 0.000 1.077 176 L CA 1.734 56.721 54.840 0.244 0.000 0.747 176 L CB -0.822 41.408 42.059 0.285 0.000 0.896 176 L HN 0.334 nan 8.230 nan 0.000 0.432 177 L N -0.187 121.101 121.223 0.107 0.000 2.012 177 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 177 L C 2.159 179.050 176.870 0.035 0.000 1.073 177 L CA 2.399 57.288 54.840 0.082 0.000 0.748 177 L CB -1.028 40.966 42.059 -0.108 0.000 0.891 177 L HN 0.484 nan 8.230 nan 0.000 0.431 178 D N -1.200 119.201 120.400 0.001 0.000 2.117 178 D HA -0.222 4.418 4.640 -0.000 0.000 0.197 178 D C 2.139 178.428 176.300 -0.018 0.000 0.987 178 D CA 1.336 55.329 54.000 -0.011 0.000 0.829 178 D CB -0.163 40.623 40.800 -0.024 0.000 0.961 178 D HN 0.305 nan 8.370 nan 0.000 0.460 179 L N 0.295 121.505 121.223 -0.022 0.000 2.042 179 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 179 L C 2.034 178.803 176.870 -0.168 0.000 1.076 179 L CA 1.519 56.288 54.840 -0.119 0.000 0.749 179 L CB -0.632 41.318 42.059 -0.182 0.000 0.893 179 L HN 0.188 nan 8.230 nan 0.000 0.432 180 L N -0.806 120.357 121.223 -0.101 0.000 2.127 180 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 180 L C 2.694 179.543 176.870 -0.036 0.000 1.089 180 L CA 1.259 56.054 54.840 -0.074 0.000 0.757 180 L CB -0.460 41.599 42.059 -0.001 0.000 0.899 180 L HN 0.271 nan 8.230 nan 0.000 0.434 181 R N -0.545 119.945 120.500 -0.017 0.000 2.148 181 R HA -0.056 4.284 4.340 -0.000 0.000 0.227 181 R C 2.070 178.370 176.300 -0.001 0.000 1.103 181 R CA 1.061 57.160 56.100 -0.002 0.000 0.983 181 R CB -0.319 29.981 30.300 0.001 0.000 0.874 181 R HN 0.391 nan 8.270 nan 0.000 0.451 182 G N -0.031 108.762 108.800 -0.013 0.000 2.939 182 G HA2 0.219 4.179 3.960 -0.000 0.000 0.216 182 G HA3 0.219 4.179 3.960 -0.000 0.000 0.216 182 G C 0.167 175.094 174.900 0.044 0.000 1.125 182 G CA 0.018 45.128 45.100 0.016 0.000 0.766 182 G HN 0.286 nan 8.290 nan 0.000 0.541 183 A N 0.274 123.091 122.820 -0.005 0.000 2.401 183 A HA 0.557 4.877 4.320 -0.000 0.000 0.259 183 A C 1.337 179.004 177.584 0.139 0.000 1.103 183 A CA 0.367 52.454 52.037 0.084 0.000 0.789 183 A CB 0.610 19.553 19.000 -0.096 0.000 1.035 183 A HN 0.087 nan 8.150 nan 0.000 0.491 184 T N 2.366 117.047 114.554 0.212 0.000 2.901 184 T HA 0.150 4.500 4.350 -0.000 0.000 0.252 184 T C 0.725 175.517 174.700 0.154 0.000 1.035 184 T CA 0.829 63.012 62.100 0.139 0.000 1.142 184 T CB -0.167 68.770 68.868 0.115 0.000 0.869 184 T HN 0.545 nan 8.240 nan 0.000 0.442 185 I N 2.729 123.443 120.570 0.240 0.000 2.325 185 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 185 I C -0.116 176.206 176.117 0.342 0.000 1.019 185 I CA -0.915 60.523 61.300 0.231 0.000 1.302 185 I CB 0.897 39.010 38.000 0.189 0.000 1.401 185 I HN -0.102 nan 8.210 nan 0.000 0.485 186 K N 7.908 128.423 120.400 0.191 0.000 2.326 186 K HA 0.261 4.581 4.320 -0.000 0.000 0.275 186 K C -2.249 174.455 176.600 0.175 0.000 1.018 186 K CA -1.892 54.462 56.287 0.112 0.000 0.962 186 K CB 0.141 32.656 32.500 0.024 0.000 0.953 186 K HN 0.305 nan 8.250 nan 0.000 0.475 187 P HA -0.011 nan 4.420 nan 0.000 0.262 187 P C -0.069 177.268 177.300 0.061 0.000 1.199 187 P CA 0.154 63.303 63.100 0.081 0.000 0.763 187 P CB 0.672 32.161 31.700 -0.352 0.000 0.790 188 A N 4.143 127.046 122.820 0.137 0.000 2.016 188 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 188 A C 0.904 178.514 177.584 0.044 0.000 1.162 188 A CA 1.073 53.161 52.037 0.085 0.000 0.662 188 A CB 0.062 19.142 19.000 0.134 0.000 0.812 188 A HN 0.444 nan 8.150 nan 0.000 0.450 189 V N -0.503 119.441 119.914 0.049 0.000 2.876 189 V HA 0.520 4.640 4.120 -0.000 0.000 0.312 189 V C -1.326 174.752 176.094 -0.027 0.000 1.085 189 V CA -0.670 61.639 62.300 0.016 0.000 0.945 189 V CB 1.915 33.774 31.823 0.061 0.000 1.017 189 V HN 0.331 nan 8.190 nan 0.000 0.428 190 L N 3.537 124.739 121.223 -0.036 0.000 2.377 190 L HA 0.573 4.913 4.340 -0.000 0.000 0.270 190 L C -0.493 176.380 176.870 0.005 0.000 0.991 190 L CA 0.079 54.897 54.840 -0.036 0.000 0.851 190 L CB 1.525 43.564 42.059 -0.034 0.000 1.218 190 L HN 0.812 nan 8.230 nan 0.000 0.420 191 Q N 4.705 124.536 119.800 0.051 0.000 2.368 191 Q HA 0.706 5.046 4.340 -0.000 0.000 0.256 191 Q C -1.307 174.819 176.000 0.209 0.000 0.980 191 Q CA -0.620 55.260 55.803 0.128 0.000 0.887 191 Q CB 1.323 30.155 28.738 0.158 0.000 1.221 191 Q HN 0.684 nan 8.270 nan 0.000 0.458 192 V N 0.250 120.221 119.914 0.095 0.000 3.130 192 V HA 0.532 4.652 4.120 -0.000 0.000 0.310 192 V C -0.495 175.206 176.094 -0.654 0.000 1.158 192 V CA -1.247 61.015 62.300 -0.064 0.000 1.029 192 V CB 1.736 33.542 31.823 -0.029 0.000 1.057 192 V HN 0.848 nan 8.190 nan 0.000 0.436 193 E N 1.704 121.272 120.200 -1.055 0.000 2.415 193 E HA 0.166 4.515 4.350 -0.000 0.000 0.263 193 E C -0.923 175.436 176.600 -0.403 0.000 0.995 193 E CA -0.008 55.741 56.400 -1.085 0.000 0.915 193 E CB 0.291 29.693 29.700 -0.496 0.000 0.951 193 E HN 0.902 nan 8.360 nan 0.000 0.449 194 H N 3.908 122.761 119.070 -0.362 0.000 3.179 194 H HA 0.202 4.758 4.556 0.000 0.000 0.331 194 H C -1.555 173.765 175.328 -0.013 0.000 1.013 194 H CA -0.602 55.303 56.048 -0.237 0.000 1.430 194 H CB 0.707 30.387 29.762 -0.136 0.000 1.895 194 H HN 0.810 nan 8.280 nan 0.000 0.468 195 H N 1.548 120.540 119.070 -0.129 0.000 2.948 195 H HA 0.289 4.845 4.556 -0.000 0.000 0.315 195 H C -2.743 172.405 175.328 -0.300 0.000 1.360 195 H CA -1.953 54.042 56.048 -0.088 0.000 1.125 195 H CB 0.478 30.212 29.762 -0.047 0.000 1.844 195 H HN 0.198 nan 8.280 nan 0.000 0.529 196 P HA -0.140 nan 4.420 nan 0.000 0.221 196 P C 0.375 177.545 177.300 -0.216 0.000 1.145 196 P CA 1.437 64.144 63.100 -0.656 0.000 0.795 196 P CB -0.022 31.133 31.700 -0.908 0.000 0.775 197 Y N -1.981 118.389 120.300 0.116 0.000 2.517 197 Y HA 0.227 4.777 4.550 -0.000 0.000 0.281 197 Y C 1.201 177.104 175.900 0.005 0.000 1.125 197 Y CA -0.179 57.968 58.100 0.079 0.000 1.283 197 Y CB -0.328 38.194 38.460 0.104 0.000 1.042 197 Y HN -0.129 nan 8.280 nan 0.000 0.547 198 L N 0.394 121.610 121.223 -0.013 0.000 2.488 198 L HA 0.345 4.685 4.340 -0.000 0.000 0.250 198 L C 0.420 177.124 176.870 -0.277 0.000 1.280 198 L CA 0.125 54.816 54.840 -0.249 0.000 0.929 198 L CB 0.723 42.494 42.059 -0.479 0.000 1.200 198 L HN 0.001 nan 8.230 nan 0.000 0.495 199 Q N 0.661 120.404 119.800 -0.096 0.000 2.269 199 Q HA 0.064 4.404 4.340 -0.000 0.000 0.201 199 Q C -0.009 176.044 176.000 0.089 0.000 0.946 199 Q CA 0.430 56.233 55.803 -0.001 0.000 0.877 199 Q CB 0.127 28.963 28.738 0.164 0.000 0.963 199 Q HN 0.652 nan 8.270 nan 0.000 0.472 200 Q N 0.364 120.180 119.800 0.028 0.000 2.395 200 Q HA -0.198 4.142 4.340 -0.000 0.000 0.326 200 Q C -1.768 174.265 176.000 0.056 0.000 1.302 200 Q CA 0.277 56.097 55.803 0.028 0.000 0.949 200 Q CB -1.025 27.718 28.738 0.009 0.000 1.204 200 Q HN 0.421 nan 8.270 nan 0.000 0.444 201 P HA -0.242 nan 4.420 nan 0.000 0.217 201 P C 0.713 178.025 177.300 0.021 0.000 1.151 201 P CA 1.460 64.585 63.100 0.041 0.000 0.849 201 P CB 0.098 31.822 31.700 0.041 0.000 0.787 202 K N -0.906 119.508 120.400 0.024 0.000 2.148 202 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 202 K C 2.244 178.884 176.600 0.066 0.000 1.050 202 K CA 0.748 57.054 56.287 0.031 0.000 0.942 202 K CB -0.594 31.913 32.500 0.011 0.000 0.724 202 K HN 0.092 nan 8.250 nan 0.000 0.446 203 L N 1.286 122.544 121.223 0.059 0.000 2.072 203 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 203 L C 1.860 178.788 176.870 0.096 0.000 1.079 203 L CA 1.438 56.340 54.840 0.103 0.000 0.752 203 L CB -0.242 41.860 42.059 0.072 0.000 0.906 203 L HN 0.039 nan 8.230 nan 0.000 0.436 204 I N 0.058 120.636 120.570 0.012 0.000 2.163 204 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 204 I C 2.576 178.657 176.117 -0.060 0.000 1.085 204 I CA 1.593 62.851 61.300 -0.070 0.000 1.347 204 I CB -1.361 36.560 38.000 -0.132 0.000 1.044 204 I HN 0.512 nan 8.210 nan 0.000 0.408 205 E N 0.500 120.687 120.200 -0.023 0.000 2.058 205 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 205 E C 2.340 178.944 176.600 0.006 0.000 0.997 205 E CA 1.382 57.768 56.400 -0.024 0.000 0.801 205 E CB -0.227 29.472 29.700 -0.002 0.000 0.746 205 E HN 0.364 nan 8.360 nan 0.000 0.450 206 F N 1.238 121.155 119.950 -0.055 0.000 2.102 206 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 206 F C 2.065 177.833 175.800 -0.053 0.000 1.105 206 F CA 1.725 59.697 58.000 -0.047 0.000 1.239 206 F CB -0.673 38.306 39.000 -0.036 0.000 0.991 206 F HN 0.048 nan 8.300 nan 0.000 0.474 207 A N 0.377 123.036 122.820 -0.268 0.000 1.858 207 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 207 A C 2.174 179.555 177.584 -0.339 0.000 1.190 207 A CA 1.917 53.727 52.037 -0.378 0.000 0.617 207 A CB -1.041 17.887 19.000 -0.121 0.000 0.827 207 A HN 0.630 nan 8.150 nan 0.000 0.443 208 Q N -0.726 118.938 119.800 -0.225 0.000 2.096 208 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 208 Q C 2.194 178.073 176.000 -0.202 0.000 0.982 208 Q CA 1.737 57.426 55.803 -0.190 0.000 0.850 208 Q CB -0.237 28.407 28.738 -0.158 0.000 0.901 208 Q HN 0.704 nan 8.270 nan 0.000 0.422 209 K N 0.421 120.690 120.400 -0.219 0.000 2.209 209 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 209 K C 1.615 178.068 176.600 -0.244 0.000 1.048 209 K CA 0.992 57.164 56.287 -0.192 0.000 0.940 209 K CB -0.003 32.412 32.500 -0.141 0.000 0.729 209 K HN 0.147 nan 8.250 nan 0.000 0.451 210 A N -0.010 122.570 122.820 -0.400 0.000 2.238 210 A HA 0.188 4.508 4.320 -0.000 0.000 0.208 210 A C 1.219 178.661 177.584 -0.236 0.000 1.177 210 A CA 0.805 52.617 52.037 -0.376 0.000 0.804 210 A CB -0.272 18.348 19.000 -0.633 0.000 0.823 210 A HN 0.514 nan 8.150 nan 0.000 0.482 211 G N -1.681 106.999 108.800 -0.200 0.000 2.157 211 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.248 211 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.248 211 G C 0.126 174.951 174.900 -0.124 0.000 0.979 211 G CA 0.106 45.124 45.100 -0.135 0.000 0.650 211 G HN 0.768 nan 8.290 nan 0.000 0.529 212 V N 1.571 121.388 119.914 -0.162 0.000 2.546 212 V HA 0.551 4.671 4.120 -0.000 0.000 0.284 212 V C 0.935 176.962 176.094 -0.112 0.000 1.050 212 V CA 0.138 62.361 62.300 -0.127 0.000 0.981 212 V CB 1.528 33.260 31.823 -0.151 0.000 0.990 212 V HN 0.290 nan 8.190 nan 0.000 0.474 213 T N 6.136 120.644 114.554 -0.077 0.000 2.856 213 T HA 0.468 4.817 4.350 -0.000 0.000 0.292 213 T C -0.055 174.597 174.700 -0.079 0.000 0.980 213 T CA -0.228 61.826 62.100 -0.077 0.000 1.091 213 T CB 0.571 69.407 68.868 -0.053 0.000 0.936 213 T HN 0.288 nan 8.240 nan 0.000 0.503 214 I N 3.197 123.702 120.570 -0.107 0.000 2.353 214 I HA 0.280 4.450 4.170 -0.000 0.000 0.293 214 I C 0.625 176.685 176.117 -0.094 0.000 0.992 214 I CA -0.334 60.894 61.300 -0.120 0.000 1.268 214 I CB 1.052 38.929 38.000 -0.206 0.000 1.387 214 I HN 0.547 nan 8.210 nan 0.000 0.478 215 T N 5.695 120.221 114.554 -0.048 0.000 2.786 215 T HA 0.610 4.960 4.350 -0.000 0.000 0.283 215 T C 0.122 174.835 174.700 0.021 0.000 0.992 215 T CA -0.440 61.661 62.100 0.000 0.000 0.954 215 T CB 1.538 70.436 68.868 0.051 0.000 0.934 215 T HN 0.720 nan 8.240 nan 0.000 0.440 216 A N 3.533 126.363 122.820 0.017 0.000 2.304 216 A HA 0.786 5.106 4.320 -0.000 0.000 0.301 216 A C -0.845 176.839 177.584 0.167 0.000 1.132 216 A CA -0.584 51.481 52.037 0.046 0.000 0.819 216 A CB 0.251 19.294 19.000 0.071 0.000 1.094 216 A HN 0.867 nan 8.150 nan 0.000 0.492 217 Y N -0.976 119.410 120.300 0.143 0.000 2.576 217 Y HA 0.615 5.165 4.550 0.000 0.000 0.346 217 Y C 0.228 176.271 175.900 0.239 0.000 1.018 217 Y CA -1.238 56.958 58.100 0.160 0.000 1.050 217 Y CB 0.984 39.549 38.460 0.174 0.000 1.280 217 Y HN 0.888 nan 8.280 nan 0.000 0.474 218 S N 0.758 116.764 115.700 0.509 0.000 3.783 218 S HA -0.239 4.231 4.470 -0.000 0.000 0.360 218 S C 0.922 175.686 174.600 0.274 0.000 1.006 218 S CA 0.871 59.351 58.200 0.468 0.000 1.115 218 S CB -1.810 61.879 63.200 0.815 0.000 0.893 218 S HN 0.780 nan 8.310 nan 0.000 0.475 219 S N -0.465 115.235 115.700 -0.001 0.000 2.442 219 S HA -0.001 4.469 4.470 -0.000 0.000 0.236 219 S C 0.889 175.395 174.600 -0.156 0.000 1.007 219 S CA 0.975 59.100 58.200 -0.125 0.000 0.965 219 S CB -0.214 62.764 63.200 -0.370 0.000 0.773 219 S HN 0.747 nan 8.310 nan 0.000 0.504 220 F N 1.203 121.204 119.950 0.084 0.000 2.668 220 F HA 0.311 4.838 4.527 -0.000 0.000 0.297 220 F C 1.807 177.449 175.800 -0.265 0.000 1.124 220 F CA -0.357 57.561 58.000 -0.137 0.000 1.353 220 F CB -0.344 38.608 39.000 -0.080 0.000 0.992 220 F HN 0.276 nan 8.300 nan 0.000 0.524 221 G N 2.779 111.538 108.800 -0.068 0.000 2.660 221 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.321 221 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.321 221 G C -0.977 173.740 174.900 -0.305 0.000 1.246 221 G CA 0.334 45.228 45.100 -0.343 0.000 1.000 221 G HN 0.273 nan 8.290 nan 0.000 0.550 222 P HA -0.073 nan 4.420 nan 0.000 0.220 222 P C 0.485 177.609 177.300 -0.293 0.000 1.144 222 P CA 1.468 64.100 63.100 -0.781 0.000 0.800 222 P CB -0.137 31.341 31.700 -0.371 0.000 0.772 223 Q N 0.474 120.180 119.800 -0.157 0.000 2.513 223 Q HA 0.215 4.555 4.340 -0.000 0.000 0.227 223 Q C 0.877 176.911 176.000 0.056 0.000 1.257 223 Q CA 0.281 56.072 55.803 -0.020 0.000 0.915 223 Q CB 0.298 29.049 28.738 0.020 0.000 1.507 223 Q HN 0.280 nan 8.270 nan 0.000 0.543 224 S N 0.592 116.287 115.700 -0.007 0.000 2.081 224 S HA 0.021 4.491 4.470 -0.000 0.000 0.143 224 S C -0.299 174.034 174.600 -0.444 0.000 0.663 224 S CA -0.268 57.822 58.200 -0.183 0.000 1.716 224 S CB -0.504 62.614 63.200 -0.136 0.000 1.038 224 S HN 0.324 nan 8.310 nan 0.000 0.444 225 F N 2.992 122.909 119.950 -0.054 0.000 2.735 225 F HA 0.485 5.012 4.527 -0.000 0.000 0.308 225 F C 0.665 176.444 175.800 -0.034 0.000 1.112 225 F CA 0.022 58.023 58.000 0.001 0.000 1.235 225 F CB 1.108 40.162 39.000 0.090 0.000 1.027 225 F HN 0.226 nan 8.300 nan 0.000 0.528 230 Q N -0.231 119.671 119.800 0.170 0.000 2.296 230 Q HA 0.373 4.713 4.340 -0.000 0.000 0.262 230 Q C 1.347 177.439 176.000 0.153 0.000 0.981 230 Q CA 0.489 56.410 55.803 0.196 0.000 0.905 230 Q CB 0.782 29.689 28.738 0.282 0.000 1.186 230 Q HN 0.477 nan 8.270 nan 0.000 0.399 231 G N 4.058 112.941 108.800 0.139 0.000 2.440 231 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 231 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 231 G C 1.251 176.227 174.900 0.127 0.000 1.154 231 G CA 0.828 45.996 45.100 0.114 0.000 0.767 231 G HN 0.811 nan 8.290 nan 0.000 0.552 232 R N 0.623 121.221 120.500 0.163 0.000 2.094 232 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 232 R C 2.812 179.274 176.300 0.269 0.000 1.137 232 R CA 1.888 58.108 56.100 0.201 0.000 0.943 232 R CB -0.482 29.957 30.300 0.233 0.000 0.850 232 R HN 0.299 nan 8.270 nan 0.000 0.433 233 A N 1.003 123.962 122.820 0.233 0.000 1.873 233 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 233 A C 2.281 179.879 177.584 0.023 0.000 1.186 233 A CA 1.246 53.287 52.037 0.007 0.000 0.616 233 A CB -0.576 18.299 19.000 -0.209 0.000 0.823 233 A HN 0.368 nan 8.150 nan 0.000 0.442 234 L N -0.081 121.175 121.223 0.054 0.000 2.079 234 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 234 L C 1.297 178.198 176.870 0.051 0.000 1.081 234 L CA 1.122 55.989 54.840 0.046 0.000 0.752 234 L CB -0.523 41.568 42.059 0.053 0.000 0.896 234 L HN 0.408 nan 8.230 nan 0.000 0.433 235 N N -0.401 118.340 118.700 0.068 0.000 2.362 235 N HA 0.042 4.782 4.740 -0.000 0.000 0.211 235 N C -0.261 175.284 175.510 0.057 0.000 1.170 235 N CA 0.261 53.346 53.050 0.057 0.000 0.828 235 N CB 0.371 38.891 38.487 0.055 0.000 1.034 235 N HN 0.198 nan 8.380 nan 0.000 0.475 236 T N 1.802 116.401 114.554 0.075 0.000 2.797 236 T HA 0.345 4.695 4.350 -0.000 0.000 0.279 236 T C -2.486 172.258 174.700 0.073 0.000 0.991 236 T CA -1.289 60.855 62.100 0.073 0.000 0.979 236 T CB 2.197 71.179 68.868 0.189 0.000 0.943 236 T HN -0.075 nan 8.240 nan 0.000 0.444 237 P HA 0.097 nan 4.420 nan 0.000 0.263 237 P C 0.170 177.586 177.300 0.193 0.000 1.195 237 P CA -0.062 63.104 63.100 0.109 0.000 0.762 237 P CB 0.229 31.995 31.700 0.110 0.000 0.799 238 T N 3.057 117.686 114.554 0.126 0.000 2.940 238 T HA 0.033 4.383 4.350 -0.000 0.000 0.309 238 T C 1.407 176.158 174.700 0.085 0.000 1.056 238 T CA -0.027 62.116 62.100 0.072 0.000 1.137 238 T CB 0.003 68.908 68.868 0.060 0.000 0.976 238 T HN 0.228 nan 8.240 nan 0.000 0.547 239 L N 3.902 125.055 121.223 -0.117 0.000 2.240 239 L HA 0.074 4.414 4.340 -0.000 0.000 0.211 239 L C 1.859 178.708 176.870 -0.035 0.000 1.106 239 L CA 0.666 55.396 54.840 -0.182 0.000 0.793 239 L CB -0.302 41.484 42.059 -0.455 0.000 0.927 239 L HN 0.657 nan 8.230 nan 0.000 0.446 240 F N 0.072 120.021 119.950 -0.001 0.000 2.451 240 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 240 F C 2.068 177.868 175.800 0.000 0.000 1.101 240 F CA 0.609 58.591 58.000 -0.030 0.000 1.436 240 F CB -0.652 38.303 39.000 -0.075 0.000 1.074 240 F HN 0.007 nan 8.300 nan 0.000 0.553 241 A N -2.132 120.805 122.820 0.195 0.000 2.538 241 A HA 0.129 4.449 4.320 -0.000 0.000 0.269 241 A C 0.050 177.693 177.584 0.099 0.000 1.231 241 A CA -0.284 51.826 52.037 0.121 0.000 0.948 241 A CB -1.030 18.025 19.000 0.091 0.000 1.110 241 A HN 0.294 nan 8.150 nan 0.000 0.529 242 H N 0.697 119.796 119.070 0.049 0.000 2.848 242 H HA 0.145 4.701 4.556 0.000 0.000 0.317 242 H C 0.721 176.064 175.328 0.026 0.000 1.046 242 H CA 0.174 56.246 56.048 0.040 0.000 1.470 242 H CB 0.637 30.410 29.762 0.018 0.000 1.483 242 H HN 0.231 nan 8.280 nan 0.000 0.548 243 D N 2.885 123.162 120.400 -0.206 0.000 2.149 243 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 243 D C 1.552 177.895 176.300 0.072 0.000 1.001 243 D CA 2.070 56.031 54.000 -0.066 0.000 0.849 243 D CB -0.020 40.704 40.800 -0.127 0.000 0.939 243 D HN 0.675 nan 8.370 nan 0.000 0.449 244 T N 1.186 115.891 114.554 0.251 0.000 2.777 244 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 244 T C 2.038 176.815 174.700 0.128 0.000 1.040 244 T CA 0.371 62.593 62.100 0.204 0.000 1.141 244 T CB 0.126 69.130 68.868 0.228 0.000 0.868 244 T HN 0.095 nan 8.240 nan 0.000 0.444 245 I N 1.462 122.119 120.570 0.144 0.000 2.202 245 I HA -0.071 4.099 4.170 -0.000 0.000 0.242 245 I C 2.291 178.460 176.117 0.086 0.000 1.091 245 I CA 1.368 62.712 61.300 0.073 0.000 1.368 245 I CB -0.973 37.059 38.000 0.054 0.000 1.058 245 I HN 0.281 nan 8.210 nan 0.000 0.410 246 K N 1.137 121.588 120.400 0.086 0.000 2.009 246 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 246 K C 2.272 178.893 176.600 0.034 0.000 1.049 246 K CA 1.775 58.094 56.287 0.053 0.000 0.929 246 K CB -0.342 32.181 32.500 0.038 0.000 0.714 246 K HN 0.284 nan 8.250 nan 0.000 0.440 247 A N 1.709 124.549 122.820 0.034 0.000 1.884 247 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 247 A C 2.169 179.758 177.584 0.009 0.000 1.197 247 A CA 1.828 53.873 52.037 0.013 0.000 0.637 247 A CB -0.833 18.179 19.000 0.021 0.000 0.827 247 A HN 0.252 nan 8.150 nan 0.000 0.450 248 I N -0.707 119.899 120.570 0.060 0.000 2.315 248 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 248 I C 2.908 179.131 176.117 0.177 0.000 1.117 248 I CA 0.895 62.276 61.300 0.136 0.000 1.404 248 I CB -0.372 37.751 38.000 0.205 0.000 1.071 248 I HN 0.380 nan 8.210 nan 0.000 0.419 249 A N 0.858 123.741 122.820 0.104 0.000 1.898 249 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 249 A C 2.485 180.063 177.584 -0.009 0.000 1.181 249 A CA 1.582 53.650 52.037 0.052 0.000 0.620 249 A CB -0.673 18.347 19.000 0.034 0.000 0.819 249 A HN 0.396 nan 8.150 nan 0.000 0.442 250 A N -0.918 121.887 122.820 -0.024 0.000 2.119 250 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 250 A C 2.009 179.532 177.584 -0.103 0.000 1.153 250 A CA 1.461 53.466 52.037 -0.053 0.000 0.692 250 A CB -0.295 18.680 19.000 -0.041 0.000 0.799 250 A HN 0.417 nan 8.150 nan 0.000 0.458 251 K N -1.690 118.613 120.400 -0.162 0.000 2.418 251 K HA -0.001 4.319 4.320 -0.000 0.000 0.195 251 K C 0.032 176.295 176.600 -0.561 0.000 1.035 251 K CA 0.742 56.817 56.287 -0.353 0.000 1.003 251 K CB 0.039 32.269 32.500 -0.451 0.000 0.793 251 K HN 0.602 nan 8.250 nan 0.000 0.494 252 Y N -0.322 119.915 120.300 -0.105 0.000 2.563 252 Y HA 0.192 4.742 4.550 0.000 0.000 0.250 252 Y C 0.096 175.873 175.900 -0.204 0.000 1.126 252 Y CA -0.438 57.562 58.100 -0.168 0.000 1.231 252 Y CB 0.191 38.440 38.460 -0.351 0.000 1.288 252 Y HN 0.122 nan 8.280 nan 0.000 0.537 253 N N 1.342 120.007 118.700 -0.058 0.000 2.758 253 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 253 N C -1.084 174.368 175.510 -0.096 0.000 1.076 253 N CA 0.115 53.126 53.050 -0.064 0.000 0.696 253 N CB -0.333 38.129 38.487 -0.042 0.000 0.979 253 N HN 0.028 nan 8.380 nan 0.000 0.550 254 K N 0.397 120.711 120.400 -0.143 0.000 2.350 254 K HA 0.396 4.716 4.320 -0.000 0.000 0.241 254 K C 0.487 177.031 176.600 -0.094 0.000 0.994 254 K CA -0.301 55.879 56.287 -0.178 0.000 0.839 254 K CB 1.278 33.507 32.500 -0.452 0.000 1.244 254 K HN 0.268 nan 8.250 nan 0.000 0.443 255 T N -2.028 112.490 114.554 -0.059 0.000 2.882 255 T HA 0.212 4.561 4.350 -0.000 0.000 0.287 255 T C -1.850 172.841 174.700 -0.015 0.000 1.014 255 T CA -1.414 60.652 62.100 -0.058 0.000 1.049 255 T CB 0.924 69.737 68.868 -0.092 0.000 1.001 255 T HN 0.111 nan 8.240 nan 0.000 0.525 256 P HA -0.041 nan 4.420 nan 0.000 0.216 256 P C 1.722 179.122 177.300 0.167 0.000 1.150 256 P CA 1.508 64.668 63.100 0.099 0.000 0.837 256 P CB -0.307 31.492 31.700 0.165 0.000 0.786 257 A N 0.175 123.000 122.820 0.009 0.000 1.908 257 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 257 A C 2.092 179.831 177.584 0.258 0.000 1.181 257 A CA 1.842 53.918 52.037 0.065 0.000 0.627 257 A CB -1.262 17.530 19.000 -0.347 0.000 0.818 257 A HN 0.228 nan 8.150 nan 0.000 0.445 258 E N -0.522 119.779 120.200 0.167 0.000 2.204 258 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 258 E C 1.885 178.669 176.600 0.306 0.000 0.989 258 E CA 1.062 57.603 56.400 0.234 0.000 0.824 258 E CB -0.180 29.660 29.700 0.233 0.000 0.756 258 E HN 0.456 nan 8.360 nan 0.000 0.477 259 V N 1.245 121.335 119.914 0.293 0.000 2.407 259 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 259 V C 2.237 178.484 176.094 0.255 0.000 1.041 259 V CA 1.153 63.669 62.300 0.360 0.000 1.040 259 V CB -0.336 31.642 31.823 0.259 0.000 0.671 259 V HN 0.227 nan 8.190 nan 0.000 0.455 260 L N -0.609 120.758 121.223 0.239 0.000 2.042 260 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 260 L C 2.389 179.382 176.870 0.205 0.000 1.076 260 L CA 1.605 56.586 54.840 0.235 0.000 0.749 260 L CB -0.503 41.777 42.059 0.369 0.000 0.893 260 L HN 0.289 nan 8.230 nan 0.000 0.432 261 L N -0.931 120.304 121.223 0.019 0.000 2.072 261 L HA -0.169 4.171 4.340 -0.000 0.000 0.205 261 L C 2.789 179.407 176.870 -0.420 0.000 1.079 261 L CA 0.711 55.311 54.840 -0.400 0.000 0.752 261 L CB -0.399 41.039 42.059 -1.035 0.000 0.906 261 L HN 0.190 nan 8.230 nan 0.000 0.436 262 R N -0.045 120.305 120.500 -0.250 0.000 2.096 262 R HA -0.243 4.097 4.340 -0.000 0.000 0.235 262 R C 2.001 178.367 176.300 0.111 0.000 1.127 262 R CA 1.484 57.596 56.100 0.020 0.000 0.968 262 R CB -0.987 29.283 30.300 -0.051 0.000 0.861 262 R HN 0.450 nan 8.270 nan 0.000 0.440 263 W N 0.385 121.684 121.300 -0.002 0.000 2.350 263 W HA -0.156 4.504 4.660 0.000 0.000 0.289 263 W C 1.703 178.337 176.519 0.191 0.000 1.215 263 W CA 2.341 59.763 57.345 0.128 0.000 1.236 263 W CB -0.409 29.113 29.460 0.102 0.000 1.130 263 W HN 0.180 nan 8.180 nan 0.000 0.541 264 A N 0.333 123.198 122.820 0.074 0.000 1.878 264 A HA 0.163 4.483 4.320 -0.000 0.000 0.213 264 A C 2.110 179.646 177.584 -0.079 0.000 1.192 264 A CA 1.774 53.732 52.037 -0.132 0.000 0.619 264 A CB -1.472 17.550 19.000 0.038 0.000 0.837 264 A HN 0.346 nan 8.150 nan 0.000 0.446 265 A N -0.591 122.257 122.820 0.047 0.000 1.908 265 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 265 A C 2.135 179.742 177.584 0.038 0.000 1.181 265 A CA 1.879 53.982 52.037 0.110 0.000 0.627 265 A CB -0.669 18.555 19.000 0.374 0.000 0.818 265 A HN 0.616 nan 8.150 nan 0.000 0.445 266 Q N -0.950 118.877 119.800 0.046 0.000 2.437 266 Q HA -0.052 4.288 4.340 -0.000 0.000 0.210 266 Q C 1.266 177.246 176.000 -0.034 0.000 0.972 266 Q CA 0.771 56.595 55.803 0.035 0.000 0.903 266 Q CB 0.024 28.837 28.738 0.125 0.000 0.967 266 Q HN 0.636 nan 8.270 nan 0.000 0.486 267 R N -1.634 118.793 120.500 -0.122 0.000 2.468 267 R HA 0.173 4.513 4.340 -0.000 0.000 0.280 267 R C 0.600 176.788 176.300 -0.187 0.000 0.963 267 R CA 0.499 56.462 56.100 -0.227 0.000 1.083 267 R CB 0.861 30.933 30.300 -0.379 0.000 1.200 267 R HN 0.291 nan 8.270 nan 0.000 0.541 268 G N 1.280 110.004 108.800 -0.126 0.000 2.143 268 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 268 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 268 G C 0.070 174.897 174.900 -0.123 0.000 0.991 268 G CA -0.200 44.833 45.100 -0.112 0.000 0.689 268 G HN 0.255 nan 8.290 nan 0.000 0.522 269 I N 1.223 121.712 120.570 -0.134 0.000 2.359 269 I HA 0.581 4.751 4.170 -0.000 0.000 0.294 269 I C 0.971 177.049 176.117 -0.065 0.000 0.987 269 I CA -0.553 60.661 61.300 -0.143 0.000 1.225 269 I CB 1.656 39.516 38.000 -0.234 0.000 1.366 269 I HN 0.274 nan 8.210 nan 0.000 0.466 270 A N 6.558 129.346 122.820 -0.053 0.000 2.407 270 A HA 0.587 4.907 4.320 -0.000 0.000 0.248 270 A C -0.158 177.443 177.584 0.029 0.000 1.082 270 A CA -0.313 51.718 52.037 -0.010 0.000 0.785 270 A CB 0.569 19.549 19.000 -0.034 0.000 1.020 270 A HN 0.634 nan 8.150 nan 0.000 0.489 271 V N -0.179 119.784 119.914 0.080 0.000 3.001 271 V HA 0.794 4.914 4.120 -0.000 0.000 0.314 271 V C -0.271 175.898 176.094 0.124 0.000 1.099 271 V CA -0.580 61.778 62.300 0.098 0.000 0.989 271 V CB 1.725 33.610 31.823 0.103 0.000 1.040 271 V HN 1.059 nan 8.190 nan 0.000 0.434 272 I N -0.626 120.011 120.570 0.111 0.000 2.931 272 I HA 0.509 4.679 4.170 -0.000 0.000 0.322 272 I C -2.554 173.608 176.117 0.074 0.000 1.446 272 I CA -1.517 59.854 61.300 0.118 0.000 0.825 272 I CB 1.135 39.201 38.000 0.111 0.000 2.195 272 I HN 0.469 nan 8.210 nan 0.000 0.608 273 P HA 0.059 nan 4.420 nan 0.000 0.269 273 P C -0.807 176.492 177.300 -0.003 0.000 1.215 273 P CA 0.073 63.221 63.100 0.079 0.000 0.780 273 P CB 1.336 33.162 31.700 0.210 0.000 0.898 274 K N 1.231 121.608 120.400 -0.037 0.000 2.541 274 K HA 0.406 4.726 4.320 -0.000 0.000 0.250 274 K C -1.640 174.941 176.600 -0.031 0.000 0.950 274 K CA -0.450 55.675 56.287 -0.270 0.000 0.805 274 K CB 1.505 33.767 32.500 -0.396 0.000 1.166 274 K HN 0.431 nan 8.250 nan 0.000 0.430 275 S N 3.214 118.958 115.700 0.074 0.000 2.538 275 S HA 0.336 4.806 4.470 -0.000 0.000 0.288 275 S C 0.075 174.770 174.600 0.158 0.000 1.108 275 S CA -0.651 57.628 58.200 0.131 0.000 0.971 275 S CB 1.127 64.430 63.200 0.171 0.000 1.041 275 S HN 0.767 nan 8.310 nan 0.000 0.483 276 N N 1.995 120.751 118.700 0.093 0.000 2.463 276 N HA 0.124 4.864 4.740 -0.000 0.000 0.181 276 N C -0.508 175.051 175.510 0.083 0.000 1.078 276 N CA 0.142 53.246 53.050 0.090 0.000 0.902 276 N CB 0.104 38.615 38.487 0.040 0.000 0.970 276 N HN 0.293 nan 8.380 nan 0.000 0.451 277 L N 2.065 123.335 121.223 0.079 0.000 2.272 277 L HA 0.293 4.633 4.340 -0.000 0.000 0.289 277 L C -1.464 175.455 176.870 0.081 0.000 1.032 277 L CA -2.472 52.405 54.840 0.062 0.000 0.810 277 L CB 1.129 43.210 42.059 0.037 0.000 1.205 277 L HN -0.109 nan 8.230 nan 0.000 0.422 278 P HA -0.247 nan 4.420 nan 0.000 0.216 278 P C 0.806 178.153 177.300 0.079 0.000 1.154 278 P CA 1.628 64.771 63.100 0.072 0.000 0.865 278 P CB 0.157 31.888 31.700 0.051 0.000 0.789 279 E N 1.266 121.502 120.200 0.060 0.000 2.023 279 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 279 E C 2.166 178.814 176.600 0.081 0.000 1.003 279 E CA 1.182 57.615 56.400 0.056 0.000 0.809 279 E CB -1.119 28.599 29.700 0.030 0.000 0.755 279 E HN 0.291 nan 8.360 nan 0.000 0.449 280 R N 0.390 120.938 120.500 0.080 0.000 2.127 280 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 280 R C 2.590 179.008 176.300 0.196 0.000 1.134 280 R CA 1.058 57.224 56.100 0.110 0.000 0.975 280 R CB -0.506 29.841 30.300 0.079 0.000 0.865 280 R HN 0.122 nan 8.270 nan 0.000 0.447 281 L N 0.698 122.043 121.223 0.203 0.000 2.043 281 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 281 L C 1.988 179.065 176.870 0.346 0.000 1.075 281 L CA 1.673 56.685 54.840 0.288 0.000 0.752 281 L CB -0.255 41.922 42.059 0.197 0.000 0.891 281 L HN -0.069 nan 8.230 nan 0.000 0.432 282 V N -0.892 119.153 119.914 0.217 0.000 2.283 282 V HA -0.290 3.830 4.120 -0.000 0.000 0.243 282 V C 2.507 178.697 176.094 0.160 0.000 1.039 282 V CA 1.874 64.270 62.300 0.160 0.000 1.016 282 V CB -0.739 31.142 31.823 0.098 0.000 0.650 282 V HN 0.510 nan 8.190 nan 0.000 0.449 283 Q N 0.331 120.231 119.800 0.167 0.000 2.133 283 Q HA -0.256 4.084 4.340 -0.000 0.000 0.208 283 Q C 2.089 178.271 176.000 0.303 0.000 0.991 283 Q CA 1.855 57.771 55.803 0.188 0.000 0.867 283 Q CB -0.294 28.535 28.738 0.153 0.000 0.911 283 Q HN 0.630 nan 8.270 nan 0.000 0.417 284 N N 0.362 119.279 118.700 0.363 0.000 2.520 284 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 284 N C 1.213 177.016 175.510 0.489 0.000 1.068 284 N CA 1.034 54.387 53.050 0.506 0.000 0.911 284 N CB -0.082 38.713 38.487 0.513 0.000 0.961 284 N HN 0.411 nan 8.380 nan 0.000 0.446 285 R N -0.517 120.096 120.500 0.189 0.000 2.397 285 R HA 0.226 4.566 4.340 -0.000 0.000 0.241 285 R C -0.161 175.989 176.300 -0.250 0.000 0.914 285 R CA 0.018 56.028 56.100 -0.151 0.000 1.071 285 R CB 0.168 30.173 30.300 -0.492 0.000 1.116 285 R HN 0.016 nan 8.270 nan 0.000 0.524 286 S N 0.486 116.115 115.700 -0.119 0.000 2.359 286 S HA 0.246 4.716 4.470 -0.000 0.000 0.148 286 S C -0.247 174.345 174.600 -0.014 0.000 1.610 286 S CA -1.012 57.096 58.200 -0.153 0.000 1.274 286 S CB -0.386 62.778 63.200 -0.059 0.000 1.380 286 S HN 0.405 nan 8.310 nan 0.000 0.380 287 F N -0.699 119.316 119.950 0.108 0.000 2.682 287 F HA 0.539 5.066 4.527 -0.000 0.000 0.308 287 F C 0.278 176.198 175.800 0.199 0.000 1.093 287 F CA -1.011 57.104 58.000 0.191 0.000 1.244 287 F CB -0.356 38.778 39.000 0.224 0.000 1.052 287 F HN 0.227 nan 8.300 nan 0.000 0.573 288 N N 2.051 120.666 118.700 -0.142 0.000 3.259 288 N HA 0.046 4.786 4.740 -0.000 0.000 0.308 288 N C 0.628 176.156 175.510 0.030 0.000 1.334 288 N CA 0.772 53.784 53.050 -0.063 0.000 1.202 288 N CB 0.013 38.365 38.487 -0.225 0.000 1.485 288 N HN 0.493 nan 8.380 nan 0.000 0.549 289 T N -2.373 112.314 114.554 0.221 0.000 3.252 289 T HA 0.331 4.681 4.350 -0.000 0.000 0.286 289 T C -0.094 174.821 174.700 0.359 0.000 1.013 289 T CA -0.535 61.701 62.100 0.227 0.000 0.914 289 T CB -0.635 68.352 68.868 0.198 0.000 1.131 289 T HN 0.168 nan 8.240 nan 0.000 0.529 290 F N -1.732 118.195 119.950 -0.038 0.000 2.765 290 F HA 0.693 5.220 4.527 -0.000 0.000 0.313 290 F C -2.226 173.466 175.800 -0.180 0.000 1.136 290 F CA -1.665 56.258 58.000 -0.128 0.000 0.952 290 F CB 0.414 39.269 39.000 -0.241 0.000 1.268 290 F HN -0.175 nan 8.300 nan 0.000 0.441 291 D N 2.707 122.902 120.400 -0.341 0.000 2.198 291 D HA 0.570 5.210 4.640 -0.000 0.000 0.247 291 D C -0.481 175.567 176.300 -0.420 0.000 1.010 291 D CA -0.271 53.500 54.000 -0.381 0.000 0.880 291 D CB 2.732 43.456 40.800 -0.127 0.000 1.209 291 D HN 0.597 nan 8.370 nan 0.000 0.451 292 L N 1.100 122.067 121.223 -0.427 0.000 2.350 292 L HA 0.274 4.614 4.340 -0.000 0.000 0.275 292 L C 1.263 177.987 176.870 -0.243 0.000 1.099 292 L CA -0.470 54.097 54.840 -0.456 0.000 0.808 292 L CB 1.154 42.627 42.059 -0.977 0.000 1.149 292 L HN 0.424 nan 8.230 nan 0.000 0.442 293 T N -1.682 112.828 114.554 -0.073 0.000 2.902 293 T HA 0.175 4.525 4.350 -0.000 0.000 0.280 293 T C 0.958 175.735 174.700 0.128 0.000 0.992 293 T CA -0.726 61.416 62.100 0.071 0.000 1.015 293 T CB 1.511 70.451 68.868 0.120 0.000 1.044 293 T HN 0.684 nan 8.240 nan 0.000 0.520 294 K N 0.414 120.944 120.400 0.216 0.000 2.059 294 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 294 K C 1.869 178.606 176.600 0.228 0.000 1.050 294 K CA 2.167 58.621 56.287 0.279 0.000 0.927 294 K CB -0.283 32.321 32.500 0.174 0.000 0.714 294 K HN 0.708 nan 8.250 nan 0.000 0.447 295 E N 1.045 121.333 120.200 0.147 0.000 2.118 295 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 295 E C 1.721 178.388 176.600 0.112 0.000 0.992 295 E CA 1.526 57.996 56.400 0.117 0.000 0.804 295 E CB -0.184 29.569 29.700 0.088 0.000 0.741 295 E HN 0.401 nan 8.360 nan 0.000 0.458 296 D N -0.357 120.089 120.400 0.077 0.000 2.097 296 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 296 D C 1.707 178.037 176.300 0.049 0.000 0.984 296 D CA 0.842 54.856 54.000 0.023 0.000 0.826 296 D CB -0.306 40.454 40.800 -0.066 0.000 0.973 296 D HN 0.154 nan 8.370 nan 0.000 0.460 297 F N 1.824 121.877 119.950 0.172 0.000 2.126 297 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 297 F C 2.427 178.326 175.800 0.165 0.000 1.096 297 F CA 0.925 59.053 58.000 0.212 0.000 1.255 297 F CB -0.572 38.529 39.000 0.169 0.000 0.997 297 F HN 0.003 nan 8.300 nan 0.000 0.479 298 E N -0.276 120.106 120.200 0.303 0.000 2.077 298 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 298 E C 2.078 178.764 176.600 0.144 0.000 0.989 298 E CA 1.247 57.763 56.400 0.194 0.000 0.800 298 E CB -0.212 29.575 29.700 0.144 0.000 0.746 298 E HN 0.349 nan 8.360 nan 0.000 0.452 299 E N 0.647 120.920 120.200 0.121 0.000 2.106 299 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 299 E C 2.159 178.791 176.600 0.053 0.000 0.984 299 E CA 0.625 57.074 56.400 0.082 0.000 0.806 299 E CB -0.079 29.662 29.700 0.069 0.000 0.750 299 E HN 0.365 nan 8.360 nan 0.000 0.458 300 I N 1.008 121.609 120.570 0.052 0.000 2.252 300 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 300 I C 2.355 178.455 176.117 -0.027 0.000 1.102 300 I CA 0.895 62.150 61.300 -0.076 0.000 1.385 300 I CB -0.352 37.538 38.000 -0.183 0.000 1.064 300 I HN -0.029 nan 8.210 nan 0.000 0.414 301 A N 0.813 123.718 122.820 0.142 0.000 2.139 301 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 301 A C 2.168 179.799 177.584 0.078 0.000 1.159 301 A CA 1.498 53.628 52.037 0.155 0.000 0.662 301 A CB -0.515 18.599 19.000 0.190 0.000 0.796 301 A HN 0.387 nan 8.150 nan 0.000 0.463 302 K N -0.319 120.115 120.400 0.056 0.000 2.365 302 K HA 0.112 4.432 4.320 -0.000 0.000 0.199 302 K C 1.238 177.862 176.600 0.040 0.000 1.045 302 K CA 0.461 56.778 56.287 0.051 0.000 0.962 302 K CB -0.137 32.400 32.500 0.060 0.000 0.759 302 K HN 0.445 nan 8.250 nan 0.000 0.469 303 L N 0.920 122.140 121.223 -0.006 0.000 2.395 303 L HA -0.027 4.313 4.340 -0.000 0.000 0.218 303 L C 0.524 177.445 176.870 0.085 0.000 1.130 303 L CA 0.569 55.411 54.840 0.003 0.000 0.826 303 L CB -0.689 41.245 42.059 -0.209 0.000 0.941 303 L HN 0.154 nan 8.230 nan 0.000 0.451 304 D N 1.482 121.909 120.400 0.046 0.000 2.389 304 D HA 0.016 4.656 4.640 -0.000 0.000 0.263 304 D C 0.979 177.303 176.300 0.040 0.000 1.255 304 D CA 0.338 54.371 54.000 0.054 0.000 0.914 304 D CB 0.447 41.275 40.800 0.046 0.000 1.116 304 D HN 0.322 nan 8.370 nan 0.000 0.502 305 I N 0.369 120.959 120.570 0.034 0.000 4.225 305 I HA 0.404 4.574 4.170 -0.000 0.000 0.327 305 I C 1.155 177.237 176.117 -0.058 0.000 1.422 305 I CA -0.550 60.736 61.300 -0.023 0.000 1.150 305 I CB 0.188 38.150 38.000 -0.063 0.000 1.192 305 I HN 0.443 nan 8.210 nan 0.000 0.440 306 G N 2.965 111.734 108.800 -0.051 0.000 2.295 306 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.287 306 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.287 306 G C -0.342 174.468 174.900 -0.150 0.000 1.055 306 G CA 0.405 45.445 45.100 -0.100 0.000 0.922 306 G HN 0.437 nan 8.290 nan 0.000 0.503 307 L N 0.442 121.575 121.223 -0.149 0.000 2.260 307 L HA 0.696 5.036 4.340 -0.000 0.000 0.289 307 L C 0.527 177.140 176.870 -0.429 0.000 1.057 307 L CA -0.927 53.735 54.840 -0.296 0.000 0.811 307 L CB 0.861 42.716 42.059 -0.340 0.000 1.184 307 L HN 0.291 nan 8.230 nan 0.000 0.429 308 R N 4.044 124.261 120.500 -0.472 0.000 2.343 308 R HA 0.299 4.639 4.340 -0.000 0.000 0.320 308 R C -0.277 175.736 176.300 -0.479 0.000 0.956 308 R CA -0.427 55.417 56.100 -0.427 0.000 0.836 308 R CB 0.687 30.792 30.300 -0.325 0.000 1.151 308 R HN 0.669 nan 8.270 nan 0.000 0.450 309 F N 1.163 121.057 119.950 -0.094 0.000 2.446 309 F HA 0.154 4.681 4.527 -0.000 0.000 0.292 309 F C 1.011 176.596 175.800 -0.358 0.000 1.096 309 F CA 0.027 57.805 58.000 -0.370 0.000 1.438 309 F CB 0.056 38.570 39.000 -0.809 0.000 1.107 309 F HN 0.411 nan 8.300 nan 0.000 0.546 310 N N 1.020 119.778 118.700 0.096 0.000 2.678 310 N HA 0.095 4.835 4.740 -0.000 0.000 0.231 310 N C -1.727 174.035 175.510 0.421 0.000 1.038 310 N CA -0.029 53.279 53.050 0.430 0.000 0.932 310 N CB -0.072 38.883 38.487 0.779 0.000 1.176 310 N HN -0.096 nan 8.380 nan 0.000 0.511 311 D N 2.985 123.593 120.400 0.347 0.000 2.505 311 D HA 0.381 5.021 4.640 -0.000 0.000 0.250 311 D C -2.042 174.225 176.300 -0.055 0.000 1.164 311 D CA -2.136 52.032 54.000 0.281 0.000 0.870 311 D CB 2.155 43.086 40.800 0.220 0.000 1.160 311 D HN 0.209 nan 8.370 nan 0.000 0.549 312 P HA -0.068 nan 4.420 nan 0.000 0.226 312 P C 1.323 178.171 177.300 -0.752 0.000 1.146 312 P CA 0.472 62.674 63.100 -1.497 0.000 0.773 312 P CB 0.048 30.938 31.700 -1.351 0.000 0.772 313 W N 1.106 122.174 121.300 -0.386 0.000 2.374 313 W HA -0.155 4.505 4.660 0.000 0.000 0.288 313 W C 0.632 177.063 176.519 -0.145 0.000 1.218 313 W CA 1.407 58.618 57.345 -0.224 0.000 1.245 313 W CB -0.262 29.134 29.460 -0.106 0.000 1.126 313 W HN 0.033 nan 8.180 nan 0.000 0.545 314 D N -0.536 119.860 120.400 -0.006 0.000 2.224 314 D HA -0.167 4.473 4.640 -0.000 0.000 0.205 314 D C 1.822 178.178 176.300 0.093 0.000 0.965 314 D CA 1.298 55.355 54.000 0.095 0.000 0.852 314 D CB -0.965 40.002 40.800 0.279 0.000 0.947 314 D HN 0.208 nan 8.370 nan 0.000 0.494 315 W N 0.951 122.108 121.300 -0.239 0.000 2.413 315 W HA 0.015 4.675 4.660 -0.000 0.000 0.315 315 W C 1.066 177.147 176.519 -0.731 0.000 1.186 315 W CA 0.537 57.602 57.345 -0.467 0.000 1.326 315 W CB -0.855 28.162 29.460 -0.738 0.000 1.153 315 W HN -0.011 nan 8.180 nan 0.000 0.489 316 D N -1.603 118.450 120.400 -0.578 0.000 3.279 316 D HA 0.026 4.666 4.640 -0.000 0.000 0.336 316 D C -0.445 175.450 176.300 -0.675 0.000 1.512 316 D CA -0.089 53.489 54.000 -0.703 0.000 0.754 316 D CB -1.003 39.102 40.800 -1.158 0.000 1.278 316 D HN -0.124 nan 8.370 nan 0.000 0.553 317 N N 0.936 119.063 118.700 -0.956 0.000 2.714 317 N HA -0.212 4.528 4.740 -0.000 0.000 0.252 317 N C -0.405 174.536 175.510 -0.948 0.000 1.014 317 N CA 0.734 52.783 53.050 -1.669 0.000 0.735 317 N CB -1.114 36.459 38.487 -1.524 0.000 0.924 317 N HN 0.544 nan 8.380 nan 0.000 0.540 318 I N 1.646 121.871 120.570 -0.575 0.000 2.396 318 I HA 0.094 4.264 4.170 -0.000 0.000 0.289 318 I C -1.055 175.012 176.117 -0.084 0.000 1.056 318 I CA -1.642 59.438 61.300 -0.367 0.000 1.365 318 I CB 0.906 38.635 38.000 -0.452 0.000 1.407 318 I HN -0.126 nan 8.210 nan 0.000 0.509 319 P HA -0.008 nan 4.420 nan 0.000 0.271 319 P C 1.145 178.359 177.300 -0.144 0.000 1.535 319 P CA 0.166 63.308 63.100 0.070 0.000 0.820 319 P CB 0.031 31.759 31.700 0.048 0.000 1.606 320 I N -0.892 119.495 120.570 -0.306 0.000 2.208 320 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 320 I C 1.417 177.153 176.117 -0.634 0.000 1.097 320 I CA 1.490 62.440 61.300 -0.584 0.000 1.363 320 I CB -1.450 36.008 38.000 -0.905 0.000 1.051 320 I HN -0.023 nan 8.210 nan 0.000 0.413 321 F N 0.489 120.400 119.950 -0.065 0.000 2.750 321 F HA 0.272 4.799 4.527 0.000 0.000 0.297 321 F C 0.594 176.313 175.800 -0.134 0.000 1.138 321 F CA -0.679 57.270 58.000 -0.084 0.000 1.346 321 F CB -0.567 38.395 39.000 -0.063 0.000 0.965 321 F HN -0.183 nan 8.300 nan 0.000 0.514 322 V N 0.000 119.883 119.914 -0.051 0.000 2.409 322 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 322 V CA 0.000 62.220 62.300 -0.133 0.000 1.235 322 V CB 0.000 31.654 31.823 -0.281 0.000 1.184 322 V HN 0.000 nan 8.190 nan 0.000 0.556