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 2pjc_1_C DATA FIRST_RESID 6 DATA SEQUENCE GHSYEKYNNW ETIEAWTKQV TSENPDLISR TAIGTTFLGN NIYLLKVGKP DATA SEQUENCE GPNKPAIFMD cGFHAREWIS HAFcQWFVRE AVLTYGYESH MTEFLNKLDF DATA SEQUENCE YVLPVLNIDG YIYTWTKNRM WRKTRSTNAG TTcIGTDPNR NFDAGWcTTG DATA SEQUENCE ASTDPcDETY cGSAAESEKE TKALADFIRN NSSIKAYLTI HSYSQMILYP DATA SEQUENCE YSYDYKLPEN NAELNNLAKA AVKELATLYG TKYTYGPGAT TIYPAAGGSD DATA SEQUENCE DWAYDQGIKY SFTFELRDKG RYGFILPESQ IQATCEETML AIKYVTNYVL DATA SEQUENCE GHL 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.901 174.900 0.002 0.000 0.946 6 G CA 0.000 45.105 45.100 0.008 0.000 0.502 7 H N 0.056 119.081 119.070 -0.074 0.000 2.562 7 H HA 0.690 5.245 4.556 -0.000 0.000 0.352 7 H C -0.770 174.465 175.328 -0.154 0.000 1.125 7 H CA 0.740 56.702 56.048 -0.143 0.000 1.379 7 H CB 1.689 31.360 29.762 -0.152 0.000 1.464 7 H HN 0.538 nan 8.280 nan 0.000 0.563 8 S N 3.695 118.891 115.700 -0.841 0.000 2.546 8 S HA 0.199 4.669 4.470 -0.000 0.000 0.272 8 S C -0.357 173.838 174.600 -0.675 0.000 1.140 8 S CA -0.665 57.230 58.200 -0.508 0.000 0.920 8 S CB 0.619 63.697 63.200 -0.203 0.000 1.083 8 S HN 0.593 nan 8.310 nan 0.000 0.476 9 Y N 2.167 122.352 120.300 -0.192 0.000 2.561 9 Y HA 0.226 4.776 4.550 -0.000 0.000 0.291 9 Y C 1.705 177.678 175.900 0.120 0.000 1.141 9 Y CA 0.545 58.641 58.100 -0.006 0.000 1.303 9 Y CB 0.301 38.794 38.460 0.056 0.000 1.015 9 Y HN 0.690 nan 8.280 nan 0.000 0.547 10 E N -0.318 119.965 120.200 0.137 0.000 2.624 10 E HA 0.171 4.521 4.350 -0.000 0.000 0.210 10 E C -0.222 176.325 176.600 -0.088 0.000 0.997 10 E CA 0.037 56.480 56.400 0.072 0.000 0.999 10 E CB 0.506 30.275 29.700 0.115 0.000 1.040 10 E HN 0.243 nan 8.360 nan 0.000 0.469 11 K N 0.231 120.541 120.400 -0.150 0.000 2.482 11 K HA 0.376 4.696 4.320 -0.000 0.000 0.257 11 K C -1.263 175.225 176.600 -0.187 0.000 0.969 11 K CA -0.936 55.240 56.287 -0.184 0.000 0.842 11 K CB 1.606 34.066 32.500 -0.068 0.000 1.359 11 K HN -0.114 nan 8.250 nan 0.000 0.441 12 Y N 1.163 121.557 120.300 0.158 0.000 2.377 12 Y HA 0.135 4.685 4.550 -0.000 0.000 0.330 12 Y C 0.460 176.504 175.900 0.241 0.000 1.108 12 Y CA -0.274 57.958 58.100 0.219 0.000 1.308 12 Y CB 0.388 39.046 38.460 0.331 0.000 1.216 12 Y HN 0.288 nan 8.280 nan 0.000 0.518 13 N N 3.599 122.431 118.700 0.219 0.000 2.399 13 N HA 0.148 4.888 4.740 -0.000 0.000 0.295 13 N C -0.483 174.814 175.510 -0.356 0.000 1.048 13 N CA -0.689 52.317 53.050 -0.075 0.000 0.886 13 N CB 1.402 39.796 38.487 -0.155 0.000 1.185 13 N HN 0.782 nan 8.380 nan 0.000 0.487 14 N N 0.254 118.330 118.700 -1.039 0.000 2.317 14 N HA 0.001 4.741 4.740 -0.000 0.000 0.245 14 N C 0.842 176.097 175.510 -0.425 0.000 1.294 14 N CA -0.778 51.377 53.050 -1.491 0.000 0.924 14 N CB 1.430 38.950 38.487 -1.612 0.000 1.186 14 N HN 0.629 nan 8.380 nan 0.000 0.495 15 W N 0.646 121.717 121.300 -0.381 0.000 2.363 15 W HA -0.201 4.459 4.660 -0.000 0.000 0.296 15 W C 1.704 178.204 176.519 -0.031 0.000 1.212 15 W CA 1.456 58.787 57.345 -0.023 0.000 1.260 15 W CB -0.013 29.494 29.460 0.079 0.000 1.131 15 W HN 0.828 nan 8.180 nan 0.000 0.530 16 E N -0.201 119.853 120.200 -0.243 0.000 2.085 16 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 16 E C 1.965 178.375 176.600 -0.317 0.000 0.994 16 E CA 2.378 58.597 56.400 -0.302 0.000 0.801 16 E CB -0.305 29.304 29.700 -0.151 0.000 0.743 16 E HN 0.046 nan 8.360 nan 0.000 0.453 17 T N 0.908 115.309 114.554 -0.255 0.000 2.777 17 T HA -0.072 4.277 4.350 -0.000 0.000 0.266 17 T C 1.871 176.503 174.700 -0.114 0.000 1.040 17 T CA 1.211 63.217 62.100 -0.158 0.000 1.141 17 T CB -0.125 68.659 68.868 -0.141 0.000 0.868 17 T HN 0.192 nan 8.240 nan 0.000 0.444 18 I N 0.911 121.372 120.570 -0.181 0.000 2.252 18 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 18 I C 2.748 178.710 176.117 -0.258 0.000 1.102 18 I CA 1.287 62.520 61.300 -0.111 0.000 1.385 18 I CB -0.375 37.611 38.000 -0.024 0.000 1.064 18 I HN 0.339 nan 8.210 nan 0.000 0.414 19 E N 1.539 121.270 120.200 -0.782 0.000 2.058 19 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 19 E C 2.286 178.649 176.600 -0.395 0.000 0.997 19 E CA 1.522 57.474 56.400 -0.746 0.000 0.801 19 E CB -0.047 29.108 29.700 -0.909 0.000 0.746 19 E HN 0.468 nan 8.360 nan 0.000 0.450 20 A N 0.555 123.200 122.820 -0.292 0.000 1.933 20 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 20 A C 1.863 179.348 177.584 -0.165 0.000 1.175 20 A CA 1.426 53.344 52.037 -0.198 0.000 0.628 20 A CB -1.165 17.752 19.000 -0.138 0.000 0.814 20 A HN 0.715 nan 8.150 nan 0.000 0.444 21 W N 1.767 122.873 121.300 -0.323 0.000 2.388 21 W HA -0.212 4.448 4.660 -0.000 0.000 0.294 21 W C 2.435 178.767 176.519 -0.311 0.000 1.212 21 W CA 2.821 59.942 57.345 -0.374 0.000 1.271 21 W CB -0.486 28.648 29.460 -0.544 0.000 1.126 21 W HN 0.398 nan 8.180 nan 0.000 0.535 22 T N -1.186 113.158 114.554 -0.350 0.000 2.788 22 T HA -0.254 4.095 4.350 -0.000 0.000 0.268 22 T C 1.822 176.186 174.700 -0.561 0.000 1.044 22 T CA 1.695 63.443 62.100 -0.586 0.000 1.139 22 T CB -0.557 68.127 68.868 -0.307 0.000 0.867 22 T HN 0.314 nan 8.240 nan 0.000 0.454 23 K N 0.745 120.870 120.400 -0.459 0.000 2.057 23 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 23 K C 2.670 179.072 176.600 -0.329 0.000 1.050 23 K CA 1.249 57.318 56.287 -0.363 0.000 0.935 23 K CB -0.188 32.135 32.500 -0.296 0.000 0.715 23 K HN 0.536 nan 8.250 nan 0.000 0.439 24 Q N 0.147 119.736 119.800 -0.352 0.000 2.049 24 Q HA -0.106 4.234 4.340 -0.000 0.000 0.198 24 Q C 1.981 177.772 176.000 -0.348 0.000 0.971 24 Q CA 1.360 56.988 55.803 -0.292 0.000 0.833 24 Q CB 0.013 28.608 28.738 -0.238 0.000 0.896 24 Q HN 0.235 nan 8.270 nan 0.000 0.434 25 V N 0.424 119.995 119.914 -0.572 0.000 2.594 25 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 25 V C 1.787 177.650 176.094 -0.386 0.000 1.069 25 V CA 2.311 64.288 62.300 -0.539 0.000 1.082 25 V CB -0.422 30.837 31.823 -0.940 0.000 0.680 25 V HN 0.546 nan 8.190 nan 0.000 0.469 26 T N 0.300 114.622 114.554 -0.387 0.000 2.770 26 T HA -0.139 4.211 4.350 -0.000 0.000 0.263 26 T C 2.045 176.634 174.700 -0.184 0.000 1.039 26 T CA 1.848 63.794 62.100 -0.258 0.000 1.142 26 T CB -0.366 68.358 68.868 -0.240 0.000 0.868 26 T HN 0.798 nan 8.240 nan 0.000 0.435 27 S N 1.925 117.516 115.700 -0.181 0.000 2.399 27 S HA -0.104 4.365 4.470 -0.000 0.000 0.231 27 S C 1.805 176.339 174.600 -0.111 0.000 1.022 27 S CA 0.990 59.112 58.200 -0.129 0.000 0.983 27 S CB -0.459 62.667 63.200 -0.122 0.000 0.803 27 S HN 0.577 nan 8.310 nan 0.000 0.480 28 E N 1.499 121.622 120.200 -0.129 0.000 2.274 28 E HA 0.075 4.425 4.350 -0.000 0.000 0.194 28 E C 0.113 176.661 176.600 -0.087 0.000 0.996 28 E CA 0.456 56.796 56.400 -0.099 0.000 0.840 28 E CB -0.051 29.587 29.700 -0.103 0.000 0.772 28 E HN 0.553 nan 8.360 nan 0.000 0.491 29 N N 0.759 119.396 118.700 -0.105 0.000 2.679 29 N HA 0.086 4.826 4.740 -0.000 0.000 0.302 29 N C -2.201 173.256 175.510 -0.089 0.000 1.941 29 N CA -0.742 52.254 53.050 -0.091 0.000 0.875 29 N CB 1.210 39.634 38.487 -0.105 0.000 1.278 29 N HN 0.076 nan 8.380 nan 0.000 0.490 30 P HA -0.066 nan 4.420 nan 0.000 0.222 30 P C 0.285 177.550 177.300 -0.059 0.000 1.147 30 P CA 1.218 64.279 63.100 -0.064 0.000 0.790 30 P CB 0.460 32.129 31.700 -0.051 0.000 0.780 31 D N -1.394 118.970 120.400 -0.060 0.000 2.328 31 D HA 0.098 4.738 4.640 -0.000 0.000 0.221 31 D C 1.308 177.545 176.300 -0.106 0.000 1.072 31 D CA 0.136 54.099 54.000 -0.062 0.000 0.850 31 D CB 0.321 41.097 40.800 -0.040 0.000 0.922 31 D HN 0.157 nan 8.370 nan 0.000 0.516 32 L N -0.594 120.558 121.223 -0.120 0.000 3.017 32 L HA 0.356 4.696 4.340 -0.000 0.000 0.265 32 L C -0.451 176.345 176.870 -0.123 0.000 1.128 32 L CA 0.348 55.086 54.840 -0.170 0.000 0.984 32 L CB 1.148 43.083 42.059 -0.207 0.000 1.464 32 L HN -0.228 nan 8.230 nan 0.000 0.556 33 I N -0.051 120.459 120.570 -0.100 0.000 2.533 33 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 33 I C -0.660 175.416 176.117 -0.069 0.000 1.056 33 I CA -0.501 60.747 61.300 -0.087 0.000 1.057 33 I CB 2.128 40.055 38.000 -0.123 0.000 1.240 33 I HN 0.039 nan 8.210 nan 0.000 0.423 34 S N 5.696 121.376 115.700 -0.034 0.000 2.566 34 S HA 0.724 5.194 4.470 -0.000 0.000 0.298 34 S C -0.742 173.867 174.600 0.014 0.000 1.083 34 S CA -0.945 57.249 58.200 -0.010 0.000 0.978 34 S CB 2.673 65.888 63.200 0.025 0.000 1.073 34 S HN 0.704 nan 8.310 nan 0.000 0.491 35 R N 0.817 121.324 120.500 0.011 0.000 2.494 35 R HA 0.676 5.016 4.340 -0.000 0.000 0.305 35 R C -0.691 175.677 176.300 0.114 0.000 0.959 35 R CA -0.249 55.875 56.100 0.039 0.000 0.864 35 R CB 1.594 31.856 30.300 -0.064 0.000 1.159 35 R HN 1.016 nan 8.270 nan 0.000 0.446 36 T N -0.079 114.585 114.554 0.183 0.000 2.831 36 T HA 0.804 5.154 4.350 -0.000 0.000 0.287 36 T C -0.892 173.959 174.700 0.252 0.000 1.070 36 T CA -0.926 61.295 62.100 0.202 0.000 1.010 36 T CB 1.836 70.813 68.868 0.181 0.000 1.264 36 T HN 0.572 nan 8.240 nan 0.000 0.532 37 A N 0.732 123.647 122.820 0.158 0.000 2.343 37 A HA 0.708 5.028 4.320 -0.000 0.000 0.316 37 A C 0.814 178.408 177.584 0.017 0.000 1.104 37 A CA -1.127 50.923 52.037 0.022 0.000 0.768 37 A CB 0.343 19.277 19.000 -0.109 0.000 1.213 37 A HN 1.163 nan 8.150 nan 0.000 0.456 38 I N -0.211 120.346 120.570 -0.021 0.000 3.883 38 I HA 0.582 4.752 4.170 -0.000 0.000 0.326 38 I C 0.636 176.762 176.117 0.015 0.000 1.283 38 I CA 0.372 61.681 61.300 0.016 0.000 1.161 38 I CB 0.047 38.014 38.000 -0.055 0.000 1.012 38 I HN 0.794 nan 8.210 nan 0.000 0.421 39 G N 1.012 109.794 108.800 -0.029 0.000 2.345 39 G HA2 0.336 4.296 3.960 -0.000 0.000 0.285 39 G HA3 0.336 4.296 3.960 -0.000 0.000 0.285 39 G C -0.892 173.965 174.900 -0.071 0.000 1.297 39 G CA -0.104 44.975 45.100 -0.036 0.000 0.875 39 G HN 0.329 nan 8.290 nan 0.000 0.506 40 T N -2.207 112.310 114.554 -0.062 0.000 2.916 40 T HA 0.797 5.147 4.350 -0.000 0.000 0.292 40 T C 0.604 175.270 174.700 -0.057 0.000 1.055 40 T CA 0.458 62.515 62.100 -0.071 0.000 1.009 40 T CB 1.481 70.313 68.868 -0.060 0.000 1.118 40 T HN 1.730 nan 8.240 nan 0.000 0.497 41 T N -0.531 113.990 114.554 -0.055 0.000 2.770 41 T HA 0.356 4.706 4.350 -0.000 0.000 0.281 41 T C 0.954 175.673 174.700 0.032 0.000 0.981 41 T CA -0.705 61.385 62.100 -0.015 0.000 0.955 41 T CB 0.220 69.070 68.868 -0.029 0.000 1.060 41 T HN 0.537 nan 8.240 nan 0.000 0.531 42 F N 0.531 120.449 119.950 -0.054 0.000 2.120 42 F HA 0.023 4.550 4.527 -0.000 0.000 0.300 42 F C 1.764 177.545 175.800 -0.032 0.000 1.095 42 F CA 1.457 59.433 58.000 -0.039 0.000 1.249 42 F CB -0.472 38.510 39.000 -0.030 0.000 0.995 42 F HN 0.425 nan 8.300 nan 0.000 0.480 43 L N -0.366 120.845 121.223 -0.020 0.000 2.591 43 L HA 0.228 4.568 4.340 -0.000 0.000 0.228 43 L C 1.598 178.409 176.870 -0.098 0.000 1.133 43 L CA 0.628 55.406 54.840 -0.104 0.000 0.880 43 L CB -0.836 41.243 42.059 0.033 0.000 1.033 43 L HN 0.458 nan 8.230 nan 0.000 0.450 44 G N -0.172 108.574 108.800 -0.089 0.000 2.131 44 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.223 44 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.223 44 G C -0.003 174.882 174.900 -0.025 0.000 0.990 44 G CA -0.462 44.598 45.100 -0.066 0.000 0.671 44 G HN 0.341 nan 8.290 nan 0.000 0.521 45 N N 0.733 119.422 118.700 -0.018 0.000 2.529 45 N HA 0.180 4.920 4.740 -0.000 0.000 0.278 45 N C 0.150 175.635 175.510 -0.043 0.000 1.146 45 N CA -0.195 52.865 53.050 0.017 0.000 0.980 45 N CB 0.448 38.931 38.487 -0.007 0.000 1.124 45 N HN 0.456 nan 8.380 nan 0.000 0.458 46 N N 1.213 119.882 118.700 -0.052 0.000 2.468 46 N HA 0.104 4.844 4.740 -0.000 0.000 0.265 46 N C -0.131 175.163 175.510 -0.360 0.000 1.199 46 N CA -0.040 52.831 53.050 -0.298 0.000 0.928 46 N CB 0.887 39.009 38.487 -0.607 0.000 1.059 46 N HN 0.368 nan 8.380 nan 0.000 0.467 47 I N 4.109 124.508 120.570 -0.285 0.000 2.260 47 I HA 0.082 4.252 4.170 -0.000 0.000 0.297 47 I C -0.397 175.643 176.117 -0.127 0.000 1.143 47 I CA -0.347 60.857 61.300 -0.160 0.000 1.271 47 I CB -0.404 37.535 38.000 -0.101 0.000 1.461 47 I HN 0.368 nan 8.210 nan 0.000 0.530 48 Y N 5.867 126.291 120.300 0.206 0.000 2.336 48 Y HA 0.401 4.950 4.550 -0.000 0.000 0.331 48 Y C 0.012 175.983 175.900 0.118 0.000 1.211 48 Y CA -0.402 57.798 58.100 0.168 0.000 1.346 48 Y CB 0.876 39.464 38.460 0.213 0.000 1.271 48 Y HN 0.400 nan 8.280 nan 0.000 0.538 49 L N 4.046 125.421 121.223 0.253 0.000 2.409 49 L HA 0.572 4.912 4.340 -0.000 0.000 0.272 49 L C -1.697 175.270 176.870 0.163 0.000 0.980 49 L CA -0.499 54.422 54.840 0.135 0.000 0.826 49 L CB 1.271 43.314 42.059 -0.026 0.000 1.268 49 L HN 0.518 nan 8.230 nan 0.000 0.407 50 L N 4.674 125.986 121.223 0.149 0.000 2.295 50 L HA 0.515 4.855 4.340 -0.000 0.000 0.285 50 L C -0.096 176.869 176.870 0.159 0.000 1.035 50 L CA -0.544 54.365 54.840 0.116 0.000 0.806 50 L CB 1.373 43.476 42.059 0.072 0.000 1.214 50 L HN 0.591 nan 8.230 nan 0.000 0.426 51 K N 3.506 123.979 120.400 0.121 0.000 2.281 51 K HA 0.461 4.781 4.320 -0.000 0.000 0.272 51 K C -1.324 175.266 176.600 -0.016 0.000 1.048 51 K CA -0.491 55.809 56.287 0.022 0.000 0.898 51 K CB 1.234 33.755 32.500 0.034 0.000 1.128 51 K HN 0.368 nan 8.250 nan 0.000 0.460 52 V N 3.234 123.155 119.914 0.011 0.000 2.370 52 V HA 0.749 4.869 4.120 -0.000 0.000 0.283 52 V C 0.363 176.461 176.094 0.008 0.000 1.023 52 V CA -0.313 62.003 62.300 0.027 0.000 0.857 52 V CB 1.009 32.904 31.823 0.120 0.000 0.985 52 V HN 1.011 nan 8.190 nan 0.000 0.443 53 G N 3.651 112.405 108.800 -0.077 0.000 2.358 53 G HA2 0.327 4.287 3.960 -0.000 0.000 0.303 53 G HA3 0.327 4.287 3.960 -0.000 0.000 0.303 53 G C -1.473 173.326 174.900 -0.168 0.000 1.537 53 G CA -1.110 43.928 45.100 -0.103 0.000 0.928 53 G HN 0.618 nan 8.290 nan 0.000 0.656 54 K N 1.447 121.726 120.400 -0.202 0.000 2.378 54 K HA 0.503 4.823 4.320 -0.000 0.000 0.288 54 K C -2.082 174.479 176.600 -0.064 0.000 1.057 54 K CA -1.369 54.822 56.287 -0.160 0.000 0.971 54 K CB 0.441 32.877 32.500 -0.106 0.000 0.975 54 K HN 0.216 nan 8.250 nan 0.000 0.475 55 P HA 0.156 nan 4.420 nan 0.000 0.266 55 P C -0.539 176.759 177.300 -0.003 0.000 1.195 55 P CA -0.054 63.033 63.100 -0.021 0.000 0.768 55 P CB 1.053 32.743 31.700 -0.017 0.000 0.838 56 G N 2.362 111.167 108.800 0.008 0.000 2.466 56 G HA2 0.489 4.449 3.960 -0.000 0.000 0.291 56 G HA3 0.489 4.449 3.960 -0.000 0.000 0.291 56 G C -3.254 171.660 174.900 0.023 0.000 1.460 56 G CA -0.860 44.250 45.100 0.016 0.000 0.791 56 G HN 0.339 nan 8.290 nan 0.000 0.505 57 P HA 0.276 nan 4.420 nan 0.000 0.279 57 P C -0.342 176.975 177.300 0.029 0.000 1.239 57 P CA -0.231 62.884 63.100 0.026 0.000 0.789 57 P CB 0.708 32.420 31.700 0.021 0.000 0.933 58 N N -0.165 118.555 118.700 0.033 0.000 2.754 58 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 58 N C -0.535 174.999 175.510 0.039 0.000 1.093 58 N CA 0.928 53.999 53.050 0.034 0.000 0.699 58 N CB -1.471 37.032 38.487 0.026 0.000 1.016 58 N HN 0.602 nan 8.380 nan 0.000 0.552 59 K N 0.879 121.306 120.400 0.046 0.000 2.297 59 K HA 0.298 4.617 4.320 -0.000 0.000 0.286 59 K C -2.039 174.596 176.600 0.060 0.000 1.053 59 K CA -1.207 55.108 56.287 0.046 0.000 0.940 59 K CB 0.712 33.233 32.500 0.036 0.000 1.019 59 K HN -0.019 nan 8.250 nan 0.000 0.475 60 P HA 0.060 nan 4.420 nan 0.000 0.271 60 P C -1.219 176.121 177.300 0.066 0.000 1.233 60 P CA -0.303 62.836 63.100 0.065 0.000 0.789 60 P CB 0.751 32.481 31.700 0.051 0.000 0.951 61 A N 0.950 123.825 122.820 0.092 0.000 2.572 61 A HA 0.720 5.040 4.320 -0.000 0.000 0.295 61 A C -1.133 176.476 177.584 0.041 0.000 1.072 61 A CA -0.645 51.439 52.037 0.078 0.000 0.691 61 A CB 0.980 20.139 19.000 0.264 0.000 1.291 61 A HN 0.405 nan 8.150 nan 0.000 0.404 62 I N 0.903 121.373 120.570 -0.167 0.000 2.441 62 I HA 0.424 4.594 4.170 -0.000 0.000 0.295 62 I C -1.052 175.002 176.117 -0.105 0.000 0.994 62 I CA -0.393 60.748 61.300 -0.267 0.000 1.144 62 I CB 1.730 39.240 38.000 -0.817 0.000 1.314 62 I HN 0.676 nan 8.210 nan 0.000 0.445 63 F N 7.478 127.444 119.950 0.027 0.000 2.444 63 F HA 0.627 5.154 4.527 -0.000 0.000 0.342 63 F C -0.475 175.366 175.800 0.068 0.000 1.121 63 F CA -0.580 57.538 58.000 0.197 0.000 0.997 63 F CB 1.399 40.622 39.000 0.371 0.000 1.130 63 F HN 0.361 nan 8.300 nan 0.000 0.454 64 M N 6.697 126.072 119.600 -0.374 0.000 2.263 64 M HA 0.343 4.823 4.480 -0.000 0.000 0.295 64 M C -2.055 174.052 176.300 -0.322 0.000 1.028 64 M CA -0.483 54.678 55.300 -0.232 0.000 0.921 64 M CB 1.548 34.087 32.600 -0.101 0.000 1.601 64 M HN 0.725 nan 8.290 nan 0.000 0.440 65 D N 3.254 123.614 120.400 -0.068 0.000 2.350 65 D HA 0.710 5.350 4.640 -0.000 0.000 0.238 65 D C -1.294 175.051 176.300 0.074 0.000 0.989 65 D CA -0.484 53.561 54.000 0.076 0.000 0.921 65 D CB 1.830 42.877 40.800 0.413 0.000 1.297 65 D HN 0.616 nan 8.370 nan 0.000 0.490 66 c N -0.455 118.178 118.600 0.055 0.000 2.913 66 c HA 0.897 5.467 4.570 -0.000 0.000 0.322 66 c C 1.158 175.144 174.090 -0.173 0.000 1.292 66 c CA 0.015 56.324 56.329 -0.033 0.000 1.649 66 c CB 0.886 43.392 42.510 -0.007 0.000 2.139 66 c HN 1.127 nan 8.230 nan 0.000 0.475 67 G N 0.289 108.836 108.800 -0.422 0.000 2.176 67 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.252 67 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.252 67 G C 0.351 175.175 174.900 -0.128 0.000 1.024 67 G CA 0.495 45.181 45.100 -0.690 0.000 0.755 67 G HN 0.662 nan 8.290 nan 0.000 0.507 68 F N 0.376 120.163 119.950 -0.271 0.000 2.091 68 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 68 F C 1.909 177.630 175.800 -0.132 0.000 1.103 68 F CA 2.000 59.864 58.000 -0.227 0.000 1.228 68 F CB -0.060 38.699 39.000 -0.402 0.000 0.984 68 F HN 0.460 nan 8.300 nan 0.000 0.477 69 H N -1.859 117.375 119.070 0.273 0.000 2.476 69 H HA 0.454 5.010 4.556 -0.000 0.000 0.328 69 H C 0.867 176.404 175.328 0.349 0.000 1.073 69 H CA -0.258 55.951 56.048 0.267 0.000 1.229 69 H CB 1.616 31.531 29.762 0.255 0.000 1.432 69 H HN 0.079 nan 8.280 nan 0.000 0.477 70 A N 3.742 126.861 122.820 0.498 0.000 1.902 70 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 70 A C 2.118 180.110 177.584 0.680 0.000 1.181 70 A CA 1.450 53.868 52.037 0.636 0.000 0.623 70 A CB -0.282 19.101 19.000 0.639 0.000 0.818 70 A HN 0.861 nan 8.150 nan 0.000 0.443 71 R N 0.102 120.812 120.500 0.349 0.000 2.299 71 R HA 0.083 4.423 4.340 -0.000 0.000 0.197 71 R C -0.278 176.109 176.300 0.144 0.000 0.971 71 R CA 0.698 56.848 56.100 0.084 0.000 1.030 71 R CB -0.273 29.870 30.300 -0.263 0.000 0.932 71 R HN 0.465 nan 8.270 nan 0.000 0.477 72 E N 1.080 121.537 120.200 0.428 0.000 2.110 72 E HA -0.007 4.343 4.350 -0.000 0.000 0.300 72 E C -0.274 176.735 176.600 0.681 0.000 1.278 72 E CA -0.501 56.224 56.400 0.541 0.000 1.365 72 E CB 0.014 30.036 29.700 0.536 0.000 1.283 72 E HN 0.338 nan 8.360 nan 0.000 0.490 73 W N 0.436 121.854 121.300 0.197 0.000 2.350 73 W HA -0.150 4.509 4.660 -0.000 0.000 0.289 73 W C 1.788 178.490 176.519 0.305 0.000 1.215 73 W CA 0.140 57.508 57.345 0.039 0.000 1.236 73 W CB -0.442 28.732 29.460 -0.477 0.000 1.130 73 W HN 0.423 nan 8.180 nan 0.000 0.541 74 I N -0.045 120.871 120.570 0.577 0.000 2.614 74 I HA -0.219 3.951 4.170 -0.000 0.000 0.258 74 I C 2.583 179.013 176.117 0.522 0.000 1.189 74 I CA 1.603 63.265 61.300 0.604 0.000 1.462 74 I CB -0.866 37.413 38.000 0.465 0.000 1.092 74 I HN -0.133 nan 8.210 nan 0.000 0.442 75 S N 0.132 116.143 115.700 0.517 0.000 2.343 75 S HA -0.268 4.202 4.470 -0.000 0.000 0.219 75 S C 2.116 176.935 174.600 0.364 0.000 1.033 75 S CA 1.854 60.290 58.200 0.394 0.000 1.014 75 S CB -0.471 62.891 63.200 0.270 0.000 0.915 75 S HN 0.653 nan 8.310 nan 0.000 0.435 76 H N 1.461 120.654 119.070 0.205 0.000 2.352 76 H HA 0.104 4.660 4.556 -0.000 0.000 0.299 76 H C 2.412 177.835 175.328 0.158 0.000 1.097 76 H CA 1.417 57.519 56.048 0.090 0.000 1.311 76 H CB -0.957 28.716 29.762 -0.148 0.000 1.377 76 H HN 0.500 nan 8.280 nan 0.000 0.504 77 A N 0.430 123.506 122.820 0.426 0.000 1.933 77 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 77 A C 2.184 179.973 177.584 0.342 0.000 1.175 77 A CA 1.482 53.728 52.037 0.347 0.000 0.628 77 A CB -0.940 18.308 19.000 0.413 0.000 0.814 77 A HN 0.423 nan 8.150 nan 0.000 0.444 78 F N 0.015 120.118 119.950 0.255 0.000 2.163 78 F HA -0.158 4.368 4.527 -0.000 0.000 0.297 78 F C 2.435 178.409 175.800 0.289 0.000 1.094 78 F CA 1.263 59.412 58.000 0.249 0.000 1.290 78 F CB -0.719 38.383 39.000 0.169 0.000 1.017 78 F HN 0.282 nan 8.300 nan 0.000 0.483 79 c N 0.621 119.276 118.600 0.092 0.000 2.413 79 c HA -0.225 4.345 4.570 -0.000 0.000 0.276 79 c C 2.772 176.910 174.090 0.080 0.000 1.248 79 c CA 1.558 57.900 56.329 0.022 0.000 1.742 79 c CB -1.231 41.345 42.510 0.109 0.000 2.017 79 c HN 0.569 nan 8.230 nan 0.000 0.481 80 Q N -1.222 118.598 119.800 0.033 0.000 2.050 80 Q HA -0.223 4.116 4.340 -0.000 0.000 0.202 80 Q C 2.270 178.426 176.000 0.260 0.000 0.980 80 Q CA 1.706 57.447 55.803 -0.103 0.000 0.840 80 Q CB -0.328 28.125 28.738 -0.474 0.000 0.898 80 Q HN 0.842 nan 8.270 nan 0.000 0.424 81 W N 0.661 121.993 121.300 0.052 0.000 2.338 81 W HA -0.248 4.412 4.660 -0.000 0.000 0.304 81 W C 1.853 178.277 176.519 -0.159 0.000 1.212 81 W CA 1.283 58.623 57.345 -0.008 0.000 1.264 81 W CB -0.451 28.995 29.460 -0.024 0.000 1.142 81 W HN 0.174 nan 8.180 nan 0.000 0.512 82 F N 1.119 120.931 119.950 -0.231 0.000 2.095 82 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 82 F C 2.221 177.915 175.800 -0.176 0.000 1.104 82 F CA 2.598 60.413 58.000 -0.308 0.000 1.232 82 F CB -0.868 37.812 39.000 -0.533 0.000 0.987 82 F HN -0.307 nan 8.300 nan 0.000 0.475 83 V N 1.130 121.112 119.914 0.113 0.000 2.332 83 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 83 V C 2.610 178.653 176.094 -0.084 0.000 1.055 83 V CA 2.371 64.728 62.300 0.094 0.000 1.038 83 V CB -0.849 31.210 31.823 0.394 0.000 0.651 83 V HN 0.361 nan 8.190 nan 0.000 0.450 84 R N -0.213 120.220 120.500 -0.113 0.000 2.075 84 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 84 R C 2.342 178.388 176.300 -0.423 0.000 1.126 84 R CA 1.415 57.319 56.100 -0.327 0.000 0.963 84 R CB -0.146 29.658 30.300 -0.827 0.000 0.858 84 R HN 0.459 nan 8.270 nan 0.000 0.435 85 E N 0.481 120.374 120.200 -0.512 0.000 2.110 85 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 85 E C 1.841 178.237 176.600 -0.341 0.000 0.988 85 E CA 1.285 57.434 56.400 -0.418 0.000 0.804 85 E CB -0.271 29.219 29.700 -0.350 0.000 0.745 85 E HN 0.459 nan 8.360 nan 0.000 0.458 86 A N 1.095 123.648 122.820 -0.445 0.000 1.908 86 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 86 A C 2.516 180.025 177.584 -0.125 0.000 1.181 86 A CA 2.163 53.995 52.037 -0.341 0.000 0.627 86 A CB -0.676 18.073 19.000 -0.418 0.000 0.818 86 A HN 0.227 nan 8.150 nan 0.000 0.445 87 V N -2.831 117.007 119.914 -0.127 0.000 2.788 87 V HA 0.036 4.156 4.120 -0.000 0.000 0.251 87 V C 2.148 178.240 176.094 -0.002 0.000 1.068 87 V CA 1.278 63.555 62.300 -0.039 0.000 1.090 87 V CB -0.737 31.046 31.823 -0.066 0.000 0.710 87 V HN 0.409 nan 8.190 nan 0.000 0.467 88 L N 1.614 122.779 121.223 -0.096 0.000 2.201 88 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 88 L C 2.624 179.468 176.870 -0.043 0.000 1.105 88 L CA 2.022 56.792 54.840 -0.118 0.000 0.775 88 L CB -0.529 41.394 42.059 -0.227 0.000 0.913 88 L HN 0.684 nan 8.230 nan 0.000 0.440 89 T N -5.536 109.031 114.554 0.021 0.000 2.971 89 T HA -0.013 4.337 4.350 -0.000 0.000 0.252 89 T C 0.450 175.250 174.700 0.167 0.000 1.022 89 T CA -0.320 61.833 62.100 0.088 0.000 0.980 89 T CB -0.281 68.580 68.868 -0.012 0.000 1.044 89 T HN 0.062 nan 8.240 nan 0.000 0.501 90 Y N 2.836 123.163 120.300 0.044 0.000 2.632 90 Y HA 0.397 4.947 4.550 -0.000 0.000 0.329 90 Y C 1.427 177.284 175.900 -0.072 0.000 1.174 90 Y CA 0.762 58.853 58.100 -0.015 0.000 1.469 90 Y CB -0.117 38.322 38.460 -0.035 0.000 1.242 90 Y HN 0.446 nan 8.280 nan 0.000 0.540 91 G N 3.773 111.996 108.800 -0.963 0.000 2.195 91 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.246 91 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.246 91 G C 0.338 174.793 174.900 -0.743 0.000 0.984 91 G CA 0.633 45.185 45.100 -0.913 0.000 0.633 91 G HN 0.713 nan 8.290 nan 0.000 0.525 92 Y N -0.106 120.045 120.300 -0.249 0.000 2.594 92 Y HA 0.433 4.982 4.550 -0.000 0.000 0.283 92 Y C 1.405 177.212 175.900 -0.156 0.000 1.140 92 Y CA 0.502 58.503 58.100 -0.165 0.000 1.261 92 Y CB 0.513 38.900 38.460 -0.121 0.000 1.358 92 Y HN 0.225 nan 8.280 nan 0.000 0.513 93 E N 1.092 121.292 120.200 -0.001 0.000 2.191 93 E HA 0.143 4.492 4.350 -0.000 0.000 0.278 93 E C 0.737 177.242 176.600 -0.158 0.000 0.972 93 E CA 0.406 56.770 56.400 -0.059 0.000 0.804 93 E CB 1.843 31.527 29.700 -0.026 0.000 1.110 93 E HN 0.306 nan 8.360 nan 0.000 0.394 94 S N 4.574 120.150 115.700 -0.207 0.000 2.359 94 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 94 S C 1.576 175.945 174.600 -0.385 0.000 1.035 94 S CA 1.077 59.095 58.200 -0.303 0.000 1.018 94 S CB -0.434 62.544 63.200 -0.369 0.000 0.876 94 S HN 0.624 nan 8.310 nan 0.000 0.448 95 H N 0.582 119.452 119.070 -0.334 0.000 2.299 95 H HA 0.069 4.625 4.556 -0.000 0.000 0.302 95 H C 2.239 176.896 175.328 -1.118 0.000 1.078 95 H CA 1.893 57.523 56.048 -0.696 0.000 1.323 95 H CB -0.598 28.792 29.762 -0.620 0.000 1.381 95 H HN 0.455 nan 8.280 nan 0.000 0.498 96 M N 0.785 120.065 119.600 -0.532 0.000 2.213 96 M HA -0.112 4.367 4.480 -0.000 0.000 0.263 96 M C 2.010 178.305 176.300 -0.010 0.000 1.062 96 M CA 1.395 56.535 55.300 -0.265 0.000 1.105 96 M CB -0.420 32.151 32.600 -0.047 0.000 1.385 96 M HN 0.053 nan 8.290 nan 0.000 0.417 97 T N -0.092 114.402 114.554 -0.101 0.000 2.737 97 T HA -0.175 4.175 4.350 -0.000 0.000 0.265 97 T C 1.674 176.425 174.700 0.085 0.000 1.038 97 T CA 1.739 63.799 62.100 -0.067 0.000 1.144 97 T CB -0.308 68.364 68.868 -0.326 0.000 0.866 97 T HN 0.601 nan 8.240 nan 0.000 0.434 98 E N 0.414 120.596 120.200 -0.030 0.000 2.085 98 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 98 E C 1.880 178.650 176.600 0.284 0.000 0.994 98 E CA 1.072 57.518 56.400 0.076 0.000 0.801 98 E CB -0.285 29.427 29.700 0.019 0.000 0.743 98 E HN 0.627 nan 8.360 nan 0.000 0.453 99 F N 0.652 120.702 119.950 0.167 0.000 2.043 99 F HA -0.243 4.284 4.527 -0.000 0.000 0.297 99 F C 2.320 178.233 175.800 0.189 0.000 1.121 99 F CA 0.583 58.701 58.000 0.198 0.000 1.199 99 F CB -0.161 38.990 39.000 0.251 0.000 0.968 99 F HN 0.090 nan 8.300 nan 0.000 0.478 100 L N -0.396 121.071 121.223 0.406 0.000 2.395 100 L HA -0.106 4.234 4.340 -0.000 0.000 0.218 100 L C 1.709 178.662 176.870 0.138 0.000 1.130 100 L CA 0.232 55.201 54.840 0.215 0.000 0.826 100 L CB -0.604 41.480 42.059 0.041 0.000 0.941 100 L HN 0.162 nan 8.230 nan 0.000 0.451 101 N N 0.076 118.910 118.700 0.224 0.000 2.207 101 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 101 N C 1.882 177.460 175.510 0.113 0.000 1.020 101 N CA 0.953 54.100 53.050 0.161 0.000 0.858 101 N CB 0.054 38.642 38.487 0.168 0.000 0.991 101 N HN 0.093 nan 8.380 nan 0.000 0.427 102 K N 0.564 121.046 120.400 0.136 0.000 2.128 102 K HA 0.090 4.410 4.320 -0.000 0.000 0.202 102 K C 0.341 176.994 176.600 0.087 0.000 1.050 102 K CA 0.458 56.807 56.287 0.104 0.000 0.966 102 K CB 0.033 32.602 32.500 0.116 0.000 0.759 102 K HN 0.204 nan 8.250 nan 0.000 0.454 103 L N -1.360 119.929 121.223 0.110 0.000 2.283 103 L HA 0.609 4.949 4.340 -0.000 0.000 0.259 103 L C -0.768 176.142 176.870 0.066 0.000 1.027 103 L CA -1.003 53.881 54.840 0.074 0.000 0.828 103 L CB 1.026 43.118 42.059 0.055 0.000 1.380 103 L HN -0.282 nan 8.230 nan 0.000 0.425 104 D N 0.379 120.777 120.400 -0.003 0.000 2.181 104 D HA 0.404 5.044 4.640 -0.000 0.000 0.248 104 D C -1.361 174.904 176.300 -0.057 0.000 1.020 104 D CA 0.293 54.252 54.000 -0.069 0.000 0.891 104 D CB 1.922 42.561 40.800 -0.268 0.000 1.187 104 D HN 0.450 nan 8.370 nan 0.000 0.443 105 F N 1.719 121.627 119.950 -0.071 0.000 2.361 105 F HA 0.233 4.759 4.527 -0.000 0.000 0.364 105 F C -0.230 175.523 175.800 -0.078 0.000 1.117 105 F CA -0.704 57.298 58.000 0.003 0.000 1.071 105 F CB 0.550 39.663 39.000 0.188 0.000 1.188 105 F HN 0.217 nan 8.300 nan 0.000 0.464 106 Y N 4.280 124.659 120.300 0.132 0.000 2.436 106 Y HA 0.402 4.952 4.550 -0.000 0.000 0.343 106 Y C -0.162 175.631 175.900 -0.177 0.000 1.008 106 Y CA -0.551 57.572 58.100 0.037 0.000 1.241 106 Y CB 0.757 39.307 38.460 0.150 0.000 1.153 106 Y HN 0.118 nan 8.280 nan 0.000 0.521 107 V N 6.556 126.513 119.914 0.071 0.000 2.350 107 V HA 0.219 4.339 4.120 -0.000 0.000 0.285 107 V C -0.370 175.713 176.094 -0.018 0.000 1.014 107 V CA -0.883 61.410 62.300 -0.011 0.000 0.831 107 V CB 1.575 33.477 31.823 0.133 0.000 1.000 107 V HN 0.621 nan 8.190 nan 0.000 0.433 108 L N 8.241 129.387 121.223 -0.129 0.000 2.272 108 L HA 0.415 4.755 4.340 -0.000 0.000 0.284 108 L C -1.582 175.340 176.870 0.087 0.000 1.045 108 L CA -1.856 52.990 54.840 0.010 0.000 0.842 108 L CB 2.227 44.301 42.059 0.024 0.000 1.224 108 L HN 0.423 nan 8.230 nan 0.000 0.430 109 P HA -0.077 nan 4.420 nan 0.000 0.217 109 P C -0.411 176.958 177.300 0.115 0.000 1.150 109 P CA 0.848 64.070 63.100 0.204 0.000 0.832 109 P CB 0.299 32.218 31.700 0.365 0.000 0.787 110 V N -0.160 119.832 119.914 0.131 0.000 2.577 110 V HA 0.121 4.241 4.120 -0.000 0.000 0.294 110 V C 0.749 176.793 176.094 -0.083 0.000 1.052 110 V CA -0.444 61.832 62.300 -0.040 0.000 0.891 110 V CB 1.704 33.515 31.823 -0.020 0.000 1.017 110 V HN -0.141 nan 8.190 nan 0.000 0.436 111 L N 3.952 125.117 121.223 -0.095 0.000 2.049 111 L HA 0.271 4.611 4.340 -0.000 0.000 0.203 111 L C 1.381 178.148 176.870 -0.172 0.000 1.074 111 L CA 1.824 56.587 54.840 -0.128 0.000 0.749 111 L CB -0.122 41.803 42.059 -0.223 0.000 0.907 111 L HN 0.706 nan 8.230 nan 0.000 0.439 112 N N 0.240 118.859 118.700 -0.134 0.000 3.188 112 N HA 0.107 4.847 4.740 -0.000 0.000 0.279 112 N C 0.953 176.459 175.510 -0.007 0.000 1.213 112 N CA 0.168 53.190 53.050 -0.048 0.000 1.138 112 N CB -0.334 38.184 38.487 0.052 0.000 1.417 112 N HN 0.396 nan 8.380 nan 0.000 0.526 113 I N 0.038 120.496 120.570 -0.187 0.000 2.252 113 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 113 I C 1.263 177.300 176.117 -0.134 0.000 1.102 113 I CA 0.819 61.890 61.300 -0.381 0.000 1.385 113 I CB 0.056 37.534 38.000 -0.869 0.000 1.064 113 I HN 0.262 nan 8.210 nan 0.000 0.414 114 D N 0.995 121.365 120.400 -0.050 0.000 2.123 114 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 114 D C 2.231 178.615 176.300 0.141 0.000 0.992 114 D CA 1.651 55.677 54.000 0.044 0.000 0.833 114 D CB -0.628 40.212 40.800 0.067 0.000 0.954 114 D HN 0.395 nan 8.370 nan 0.000 0.455 115 G N -0.579 108.355 108.800 0.224 0.000 2.408 115 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 115 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 115 G C 1.581 176.783 174.900 0.503 0.000 1.150 115 G CA 0.435 45.780 45.100 0.408 0.000 0.776 115 G HN 0.247 nan 8.290 nan 0.000 0.542 116 Y N 1.372 121.858 120.300 0.311 0.000 2.145 116 Y HA -0.039 4.511 4.550 -0.000 0.000 0.286 116 Y C 2.594 178.717 175.900 0.373 0.000 1.145 116 Y CA 1.012 59.322 58.100 0.351 0.000 1.148 116 Y CB -0.282 38.330 38.460 0.253 0.000 0.981 116 Y HN 0.177 nan 8.280 nan 0.000 0.507 117 I N -1.174 119.533 120.570 0.228 0.000 2.208 117 I HA -0.381 3.789 4.170 -0.000 0.000 0.245 117 I C 2.040 178.285 176.117 0.212 0.000 1.097 117 I CA 1.777 63.167 61.300 0.151 0.000 1.363 117 I CB -0.600 37.489 38.000 0.147 0.000 1.051 117 I HN 0.211 nan 8.210 nan 0.000 0.413 118 Y N 1.762 122.119 120.300 0.094 0.000 2.274 118 Y HA -0.264 4.285 4.550 -0.000 0.000 0.290 118 Y C 2.904 178.873 175.900 0.116 0.000 1.145 118 Y CA 1.923 60.035 58.100 0.020 0.000 1.203 118 Y CB -0.434 37.911 38.460 -0.191 0.000 0.984 118 Y HN 0.311 nan 8.280 nan 0.000 0.533 119 T N -4.288 110.460 114.554 0.323 0.000 3.035 119 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 119 T C 1.526 176.371 174.700 0.241 0.000 1.109 119 T CA 1.002 63.288 62.100 0.310 0.000 1.119 119 T CB -0.632 68.561 68.868 0.542 0.000 0.900 119 T HN 0.421 nan 8.240 nan 0.000 0.503 120 W N 2.147 123.484 121.300 0.063 0.000 2.539 120 W HA 0.137 4.797 4.660 -0.000 0.000 0.281 120 W C 2.908 179.412 176.519 -0.025 0.000 1.220 120 W CA 1.127 58.483 57.345 0.020 0.000 1.332 120 W CB -0.169 29.183 29.460 -0.179 0.000 1.095 120 W HN 0.428 nan 8.180 nan 0.000 0.571 121 T N -3.459 111.164 114.554 0.115 0.000 3.031 121 T HA 0.132 4.482 4.350 -0.000 0.000 0.254 121 T C 1.545 176.159 174.700 -0.144 0.000 1.060 121 T CA 0.747 62.845 62.100 -0.003 0.000 1.135 121 T CB 0.173 69.024 68.868 -0.028 0.000 0.896 121 T HN -0.190 nan 8.240 nan 0.000 0.472 122 K N 0.461 120.674 120.400 -0.312 0.000 2.641 122 K HA 0.280 4.600 4.320 -0.000 0.000 0.222 122 K C -0.099 176.336 176.600 -0.275 0.000 1.474 122 K CA -0.032 56.007 56.287 -0.414 0.000 0.873 122 K CB -0.222 31.734 32.500 -0.907 0.000 1.817 122 K HN 0.180 nan 8.250 nan 0.000 0.419 123 N N 1.982 120.507 118.700 -0.291 0.000 2.626 123 N HA 0.097 4.837 4.740 -0.000 0.000 0.242 123 N C 0.457 176.018 175.510 0.085 0.000 1.005 123 N CA 0.047 53.093 53.050 -0.007 0.000 0.905 123 N CB 1.421 40.039 38.487 0.218 0.000 1.128 123 N HN -0.039 nan 8.380 nan 0.000 0.512 124 R N 3.212 123.698 120.500 -0.023 0.000 2.200 124 R HA 0.100 4.440 4.340 -0.000 0.000 0.234 124 R C 0.922 177.165 176.300 -0.096 0.000 1.127 124 R CA 1.558 57.579 56.100 -0.131 0.000 0.989 124 R CB 0.019 30.152 30.300 -0.277 0.000 0.869 124 R HN 0.532 nan 8.270 nan 0.000 0.459 125 M N -0.524 119.084 119.600 0.014 0.000 2.419 125 M HA 0.087 4.567 4.480 -0.000 0.000 0.252 125 M C -0.329 176.006 176.300 0.058 0.000 1.143 125 M CA -0.353 54.940 55.300 -0.011 0.000 0.985 125 M CB -0.576 32.027 32.600 0.006 0.000 1.489 125 M HN 0.180 nan 8.290 nan 0.000 0.484 126 W N 1.805 123.129 121.300 0.039 0.000 2.158 126 W HA 0.017 4.677 4.660 -0.000 0.000 0.339 126 W C 1.011 177.570 176.519 0.066 0.000 1.294 126 W CA 0.678 58.086 57.345 0.104 0.000 1.231 126 W CB 0.860 30.480 29.460 0.267 0.000 1.143 126 W HN 0.318 nan 8.180 nan 0.000 0.571 127 R N 2.399 122.496 120.500 -0.670 0.000 2.302 127 R HA 0.098 4.438 4.340 -0.000 0.000 0.187 127 R C 0.523 176.719 176.300 -0.173 0.000 0.904 127 R CA 0.083 55.977 56.100 -0.343 0.000 1.105 127 R CB 0.203 30.244 30.300 -0.432 0.000 1.239 127 R HN 0.312 nan 8.270 nan 0.000 0.620 128 K N 1.021 121.111 120.400 -0.516 0.000 2.273 128 K HA 0.110 4.430 4.320 -0.000 0.000 0.240 128 K C 0.360 177.148 176.600 0.313 0.000 1.056 128 K CA 0.261 56.517 56.287 -0.051 0.000 0.910 128 K CB 0.500 32.926 32.500 -0.122 0.000 1.196 128 K HN 0.194 nan 8.250 nan 0.000 0.509 129 T N -0.902 113.801 114.554 0.248 0.000 2.681 129 T HA 0.112 4.462 4.350 -0.000 0.000 0.333 129 T C 0.821 175.688 174.700 0.278 0.000 1.049 129 T CA -0.295 61.936 62.100 0.218 0.000 1.002 129 T CB 0.418 69.327 68.868 0.068 0.000 1.161 129 T HN 0.364 nan 8.240 nan 0.000 0.519 130 R N 0.316 120.845 120.500 0.049 0.000 2.613 130 R HA 0.262 4.602 4.340 -0.000 0.000 0.361 130 R C 0.658 176.720 176.300 -0.396 0.000 1.072 130 R CA -0.198 55.822 56.100 -0.134 0.000 1.089 130 R CB -0.194 30.000 30.300 -0.176 0.000 1.343 130 R HN 0.854 nan 8.270 nan 0.000 0.571 131 S N 0.328 115.670 115.700 -0.596 0.000 2.603 131 S HA 0.226 4.696 4.470 -0.000 0.000 0.268 131 S C 0.657 174.803 174.600 -0.757 0.000 1.317 131 S CA -0.460 56.895 58.200 -1.408 0.000 1.012 131 S CB 1.225 63.868 63.200 -0.929 0.000 0.926 131 S HN 0.239 nan 8.310 nan 0.000 0.539 132 T N 0.778 114.886 114.554 -0.743 0.000 2.904 132 T HA 0.415 4.765 4.350 -0.000 0.000 0.290 132 T C -0.410 174.217 174.700 -0.122 0.000 1.018 132 T CA -0.915 61.044 62.100 -0.236 0.000 1.075 132 T CB 0.091 68.938 68.868 -0.035 0.000 0.986 132 T HN 0.662 nan 8.240 nan 0.000 0.523 133 N N 0.612 119.275 118.700 -0.061 0.000 2.321 133 N HA 0.488 5.228 4.740 -0.000 0.000 0.299 133 N C -0.526 174.976 175.510 -0.013 0.000 1.048 133 N CA -0.593 52.443 53.050 -0.023 0.000 0.836 133 N CB 1.961 40.406 38.487 -0.071 0.000 1.269 133 N HN 0.979 nan 8.380 nan 0.000 0.486 134 A N 0.681 123.508 122.820 0.012 0.000 2.537 134 A HA 0.416 4.736 4.320 -0.000 0.000 0.260 134 A C 1.362 178.945 177.584 -0.002 0.000 1.082 134 A CA 0.971 53.017 52.037 0.014 0.000 0.765 134 A CB -0.906 18.110 19.000 0.028 0.000 1.019 134 A HN 0.982 nan 8.150 nan 0.000 0.507 135 G N 1.531 110.329 108.800 -0.002 0.000 2.176 135 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.253 135 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.253 135 G C 0.535 175.424 174.900 -0.018 0.000 0.979 135 G CA 0.886 45.982 45.100 -0.007 0.000 0.641 135 G HN 1.728 nan 8.290 nan 0.000 0.530 136 T N -0.961 113.575 114.554 -0.030 0.000 2.916 136 T HA 0.603 4.952 4.350 -0.000 0.000 0.292 136 T C 1.688 176.369 174.700 -0.032 0.000 1.055 136 T CA 1.121 63.197 62.100 -0.039 0.000 1.009 136 T CB 1.435 70.260 68.868 -0.071 0.000 1.118 136 T HN 0.742 nan 8.240 nan 0.000 0.497 137 T N -0.319 114.220 114.554 -0.025 0.000 3.088 137 T HA 0.132 4.482 4.350 -0.000 0.000 0.259 137 T C 1.028 175.718 174.700 -0.016 0.000 1.122 137 T CA 0.006 62.098 62.100 -0.014 0.000 1.095 137 T CB -0.802 68.064 68.868 -0.004 0.000 0.930 137 T HN 0.544 nan 8.240 nan 0.000 0.508 138 c N 2.862 121.444 118.600 -0.029 0.000 2.637 138 c HA 0.472 5.042 4.570 -0.000 0.000 0.418 138 c C 0.591 174.671 174.090 -0.016 0.000 1.319 138 c CA -1.134 55.185 56.329 -0.017 0.000 1.949 138 c CB -0.938 41.535 42.510 -0.061 0.000 2.639 138 c HN 0.474 nan 8.230 nan 0.000 0.594 139 I N 2.975 123.584 120.570 0.065 0.000 2.460 139 I HA 0.658 4.828 4.170 -0.000 0.000 0.298 139 I C 0.644 176.880 176.117 0.197 0.000 0.989 139 I CA 0.736 62.075 61.300 0.065 0.000 1.173 139 I CB 0.633 38.625 38.000 -0.014 0.000 1.338 139 I HN 1.017 nan 8.210 nan 0.000 0.456 140 G N 4.198 113.064 108.800 0.111 0.000 2.675 140 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.686 140 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.686 140 G C -0.720 174.310 174.900 0.216 0.000 1.215 140 G CA -0.958 44.255 45.100 0.188 0.000 0.777 140 G HN 0.641 nan 8.290 nan 0.000 0.638 141 T N 1.220 115.881 114.554 0.178 0.000 2.863 141 T HA 0.520 4.870 4.350 -0.000 0.000 0.285 141 T C -0.472 174.297 174.700 0.115 0.000 1.009 141 T CA -0.405 61.802 62.100 0.178 0.000 0.989 141 T CB 1.848 70.745 68.868 0.047 0.000 1.004 141 T HN 0.735 nan 8.240 nan 0.000 0.455 142 D N 3.649 124.116 120.400 0.112 0.000 2.346 142 D HA 0.129 4.769 4.640 -0.000 0.000 0.260 142 D C -1.116 175.315 176.300 0.218 0.000 1.252 142 D CA -2.095 52.012 54.000 0.178 0.000 0.895 142 D CB 1.302 42.204 40.800 0.170 0.000 1.097 142 D HN 0.108 nan 8.370 nan 0.000 0.489 143 P HA -0.140 nan 4.420 nan 0.000 0.218 143 P C 0.711 178.321 177.300 0.516 0.000 1.149 143 P CA 0.713 63.935 63.100 0.203 0.000 0.817 143 P CB 0.363 32.048 31.700 -0.025 0.000 0.785 144 N N -0.394 118.664 118.700 0.597 0.000 2.362 144 N HA 0.014 4.754 4.740 -0.000 0.000 0.211 144 N C 0.879 176.643 175.510 0.422 0.000 1.170 144 N CA 0.084 53.489 53.050 0.592 0.000 0.828 144 N CB -0.267 38.489 38.487 0.448 0.000 1.034 144 N HN -0.118 nan 8.380 nan 0.000 0.475 145 R N -0.877 119.838 120.500 0.359 0.000 2.535 145 R HA 0.229 4.568 4.340 -0.000 0.000 0.323 145 R C 0.377 176.860 176.300 0.306 0.000 0.979 145 R CA -0.059 56.188 56.100 0.245 0.000 1.120 145 R CB -0.258 30.106 30.300 0.107 0.000 1.306 145 R HN 0.264 nan 8.270 nan 0.000 0.540 146 N N 0.011 118.915 118.700 0.340 0.000 2.203 146 N HA 0.114 4.854 4.740 -0.000 0.000 0.207 146 N C -0.675 174.776 175.510 -0.097 0.000 1.130 146 N CA -0.031 53.117 53.050 0.163 0.000 0.861 146 N CB 0.463 38.915 38.487 -0.058 0.000 1.005 146 N HN -0.112 nan 8.380 nan 0.000 0.507 147 F N 0.617 120.624 119.950 0.093 0.000 2.403 147 F HA 0.192 4.719 4.527 -0.000 0.000 0.326 147 F C 0.980 176.785 175.800 0.009 0.000 1.081 147 F CA -0.865 57.073 58.000 -0.103 0.000 1.041 147 F CB 0.823 39.756 39.000 -0.111 0.000 1.234 147 F HN -0.136 nan 8.300 nan 0.000 0.503 148 D N 1.606 122.041 120.400 0.059 0.000 2.934 148 D HA 0.362 5.002 4.640 -0.000 0.000 0.237 148 D C -0.837 175.646 176.300 0.306 0.000 1.158 148 D CA 0.190 54.279 54.000 0.147 0.000 0.971 148 D CB -0.409 40.447 40.800 0.094 0.000 1.123 148 D HN 0.520 nan 8.370 nan 0.000 0.467 149 A N 0.703 123.663 122.820 0.234 0.000 2.483 149 A HA 0.594 4.914 4.320 -0.000 0.000 0.308 149 A C 1.081 178.394 177.584 -0.451 0.000 1.291 149 A CA -0.343 51.666 52.037 -0.046 0.000 0.774 149 A CB 0.587 19.716 19.000 0.215 0.000 1.134 149 A HN 0.407 nan 8.150 nan 0.000 0.471 150 G N 1.265 109.671 108.800 -0.655 0.000 2.390 150 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.299 150 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.299 150 G C 0.248 175.089 174.900 -0.099 0.000 1.002 150 G CA 0.627 45.452 45.100 -0.459 0.000 0.979 150 G HN 1.563 nan 8.290 nan 0.000 0.513 151 W N -0.926 120.288 121.300 -0.143 0.000 2.476 151 W HA 0.261 4.921 4.660 -0.000 0.000 0.338 151 W C 1.292 177.781 176.519 -0.051 0.000 1.328 151 W CA 0.638 57.941 57.345 -0.071 0.000 1.300 151 W CB -0.253 29.168 29.460 -0.065 0.000 1.252 151 W HN 0.984 nan 8.180 nan 0.000 0.568 152 c N 4.700 122.858 118.600 -0.737 0.000 4.392 152 c HA -0.317 4.253 4.570 -0.000 0.000 0.280 152 c C 2.130 175.974 174.090 -0.408 0.000 1.381 152 c CA 2.110 57.948 56.329 -0.819 0.000 1.871 152 c CB -2.505 39.072 42.510 -1.555 0.000 1.323 152 c HN 0.933 nan 8.230 nan 0.000 0.772 153 T N -3.885 110.535 114.554 -0.224 0.000 3.067 153 T HA 0.306 4.656 4.350 -0.000 0.000 0.261 153 T C 0.586 175.240 174.700 -0.077 0.000 1.110 153 T CA 1.463 63.492 62.100 -0.118 0.000 1.113 153 T CB 0.343 69.183 68.868 -0.047 0.000 0.917 153 T HN 0.918 nan 8.240 nan 0.000 0.499 154 T N -0.805 113.704 114.554 -0.074 0.000 2.885 154 T HA 0.483 4.833 4.350 -0.000 0.000 0.322 154 T C 0.367 175.037 174.700 -0.049 0.000 1.387 154 T CA 0.273 62.344 62.100 -0.049 0.000 1.041 154 T CB 0.947 69.799 68.868 -0.026 0.000 1.287 154 T HN 0.818 nan 8.240 nan 0.000 0.491 155 G N 1.317 110.086 108.800 -0.052 0.000 2.283 155 G HA2 0.202 4.162 3.960 -0.000 0.000 0.280 155 G HA3 0.202 4.162 3.960 -0.000 0.000 0.280 155 G C 0.174 175.032 174.900 -0.070 0.000 1.029 155 G CA 0.472 45.536 45.100 -0.061 0.000 0.840 155 G HN 1.401 nan 8.290 nan 0.000 0.505 156 A N -1.520 121.247 122.820 -0.088 0.000 2.587 156 A HA 0.922 5.242 4.320 -0.000 0.000 0.293 156 A C -0.151 177.377 177.584 -0.094 0.000 1.087 156 A CA 0.505 52.483 52.037 -0.097 0.000 0.692 156 A CB 1.570 20.478 19.000 -0.154 0.000 1.291 156 A HN 1.588 nan 8.150 nan 0.000 0.407 157 S N -0.725 114.944 115.700 -0.052 0.000 2.537 157 S HA 0.565 5.035 4.470 -0.000 0.000 0.301 157 S C 0.972 175.612 174.600 0.066 0.000 1.092 157 S CA 0.333 58.532 58.200 -0.002 0.000 1.048 157 S CB 1.081 64.298 63.200 0.027 0.000 1.053 157 S HN 1.432 nan 8.310 nan 0.000 0.501 158 T N -0.117 114.475 114.554 0.064 0.000 3.086 158 T HA 0.201 4.551 4.350 -0.000 0.000 0.250 158 T C 0.069 174.883 174.700 0.190 0.000 1.074 158 T CA -0.206 61.984 62.100 0.150 0.000 0.988 158 T CB -0.156 68.737 68.868 0.043 0.000 0.988 158 T HN 0.478 nan 8.240 nan 0.000 0.530 159 D N 2.768 123.219 120.400 0.085 0.000 2.317 159 D HA 0.245 4.885 4.640 -0.000 0.000 0.234 159 D C -1.604 174.498 176.300 -0.329 0.000 1.112 159 D CA -2.492 51.452 54.000 -0.094 0.000 0.840 159 D CB 2.246 43.008 40.800 -0.063 0.000 1.078 159 D HN -0.004 nan 8.370 nan 0.000 0.486 160 P HA -0.053 nan 4.420 nan 0.000 0.228 160 P C 1.036 178.078 177.300 -0.429 0.000 1.151 160 P CA 0.419 62.834 63.100 -1.142 0.000 0.770 160 P CB 0.135 31.285 31.700 -0.916 0.000 0.786 161 c N -0.728 117.724 118.600 -0.246 0.000 2.618 161 c HA 0.155 4.725 4.570 -0.000 0.000 0.264 161 c C 0.818 174.856 174.090 -0.087 0.000 1.334 161 c CA -0.057 56.201 56.329 -0.119 0.000 1.731 161 c CB -1.352 41.108 42.510 -0.083 0.000 1.852 161 c HN 0.200 nan 8.230 nan 0.000 0.566 162 D N 0.715 121.066 120.400 -0.083 0.000 2.229 162 D HA 0.134 4.774 4.640 -0.000 0.000 0.249 162 D C 1.010 177.278 176.300 -0.054 0.000 1.027 162 D CA -0.310 53.658 54.000 -0.054 0.000 0.923 162 D CB 0.564 41.348 40.800 -0.027 0.000 1.174 162 D HN 0.177 nan 8.370 nan 0.000 0.443 163 E N -0.129 120.013 120.200 -0.097 0.000 2.268 163 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 163 E C 0.976 177.527 176.600 -0.082 0.000 0.995 163 E CA 0.995 57.305 56.400 -0.150 0.000 0.836 163 E CB -0.041 29.554 29.700 -0.177 0.000 0.763 163 E HN 0.510 nan 8.360 nan 0.000 0.491 164 T N -2.004 112.533 114.554 -0.029 0.000 3.248 164 T HA 0.045 4.395 4.350 -0.000 0.000 0.271 164 T C 0.225 174.960 174.700 0.059 0.000 1.005 164 T CA -0.682 61.421 62.100 0.006 0.000 0.902 164 T CB -0.677 68.169 68.868 -0.036 0.000 1.102 164 T HN -0.046 nan 8.240 nan 0.000 0.548 165 Y N 2.413 122.687 120.300 -0.043 0.000 2.805 165 Y HA 0.175 4.725 4.550 -0.000 0.000 0.331 165 Y C 1.533 177.443 175.900 0.016 0.000 1.241 165 Y CA -1.483 56.602 58.100 -0.026 0.000 1.546 165 Y CB 0.255 38.703 38.460 -0.019 0.000 1.248 165 Y HN 0.540 nan 8.280 nan 0.000 0.559 166 c N 4.281 122.617 118.600 -0.440 0.000 2.618 166 c HA 0.663 5.232 4.570 -0.000 0.000 0.264 166 c C 1.090 174.984 174.090 -0.327 0.000 1.334 166 c CA 0.048 56.177 56.329 -0.334 0.000 1.731 166 c CB -1.542 40.690 42.510 -0.462 0.000 1.852 166 c HN 1.435 nan 8.230 nan 0.000 0.566 167 G N 1.007 109.069 108.800 -1.230 0.000 2.710 167 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.668 167 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.668 167 G C 0.482 175.314 174.900 -0.114 0.000 1.320 167 G CA 0.290 44.956 45.100 -0.723 0.000 0.860 167 G HN 1.149 nan 8.290 nan 0.000 0.538 168 S N -0.671 115.070 115.700 0.068 0.000 2.461 168 S HA 0.597 5.067 4.470 -0.000 0.000 0.228 168 S C 1.082 175.727 174.600 0.074 0.000 1.005 168 S CA 1.757 60.052 58.200 0.159 0.000 0.942 168 S CB 0.175 63.434 63.200 0.099 0.000 0.776 168 S HN 2.502 nan 8.310 nan 0.000 0.514 169 A N 0.148 122.839 122.820 -0.214 0.000 2.586 169 A HA 0.750 5.070 4.320 -0.000 0.000 0.291 169 A C -0.584 176.318 177.584 -1.137 0.000 1.062 169 A CA -0.561 50.942 52.037 -0.891 0.000 0.666 169 A CB 0.071 18.766 19.000 -0.508 0.000 1.281 169 A HN 0.993 nan 8.150 nan 0.000 0.421 170 A N 0.467 122.255 122.820 -1.720 0.000 2.565 170 A HA 0.470 4.789 4.320 -0.000 0.000 0.237 170 A C 0.687 177.874 177.584 -0.661 0.000 1.053 170 A CA 1.232 52.572 52.037 -1.162 0.000 0.755 170 A CB -0.771 17.692 19.000 -0.894 0.000 0.980 170 A HN 1.517 nan 8.150 nan 0.000 0.506 171 E N 0.800 120.652 120.200 -0.580 0.000 2.791 171 E HA -0.256 4.094 4.350 -0.000 0.000 0.271 171 E C 1.149 177.539 176.600 -0.350 0.000 1.044 171 E CA 0.729 56.827 56.400 -0.502 0.000 0.814 171 E CB -2.125 27.294 29.700 -0.469 0.000 1.400 171 E HN 1.060 nan 8.360 nan 0.000 0.423 172 S N -0.633 114.879 115.700 -0.314 0.000 2.447 172 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 172 S C 0.798 175.312 174.600 -0.144 0.000 1.006 172 S CA 0.545 58.623 58.200 -0.203 0.000 0.957 172 S CB 0.243 63.346 63.200 -0.163 0.000 0.773 172 S HN 0.186 nan 8.310 nan 0.000 0.507 173 E N 1.620 121.717 120.200 -0.172 0.000 2.283 173 E HA 0.302 4.652 4.350 -0.000 0.000 0.278 173 E C 0.494 177.018 176.600 -0.126 0.000 1.027 173 E CA -0.279 56.047 56.400 -0.122 0.000 0.843 173 E CB 1.021 30.643 29.700 -0.131 0.000 1.062 173 E HN 0.332 nan 8.360 nan 0.000 0.401 174 K N 1.732 122.100 120.400 -0.054 0.000 2.103 174 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 174 K C 1.434 177.980 176.600 -0.090 0.000 1.048 174 K CA 1.559 57.813 56.287 -0.055 0.000 0.930 174 K CB 0.140 32.639 32.500 -0.002 0.000 0.716 174 K HN 0.339 nan 8.250 nan 0.000 0.444 175 E N -0.349 119.792 120.200 -0.098 0.000 2.072 175 E HA -0.128 4.221 4.350 -0.000 0.000 0.190 175 E C 2.110 178.611 176.600 -0.165 0.000 0.982 175 E CA 1.814 58.141 56.400 -0.121 0.000 0.803 175 E CB -0.242 29.379 29.700 -0.132 0.000 0.755 175 E HN 0.450 nan 8.360 nan 0.000 0.453 176 T N -0.853 113.549 114.554 -0.254 0.000 2.896 176 T HA -0.081 4.268 4.350 -0.000 0.000 0.263 176 T C 1.890 176.322 174.700 -0.446 0.000 1.050 176 T CA 1.133 62.976 62.100 -0.428 0.000 1.140 176 T CB -0.126 68.292 68.868 -0.749 0.000 0.877 176 T HN 0.031 nan 8.240 nan 0.000 0.457 177 K N 1.592 121.786 120.400 -0.344 0.000 2.057 177 K HA 0.036 4.356 4.320 -0.000 0.000 0.207 177 K C 2.581 179.090 176.600 -0.152 0.000 1.049 177 K CA 1.169 57.295 56.287 -0.267 0.000 0.931 177 K CB -0.643 31.737 32.500 -0.200 0.000 0.714 177 K HN 0.393 nan 8.250 nan 0.000 0.440 178 A N 1.293 124.052 122.820 -0.102 0.000 1.877 178 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 178 A C 2.056 179.662 177.584 0.036 0.000 1.186 178 A CA 1.467 53.490 52.037 -0.024 0.000 0.620 178 A CB -0.639 18.344 19.000 -0.027 0.000 0.822 178 A HN 0.400 nan 8.150 nan 0.000 0.443 179 L N -0.389 120.850 121.223 0.026 0.000 2.056 179 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 179 L C 2.668 179.603 176.870 0.108 0.000 1.078 179 L CA 2.143 57.059 54.840 0.126 0.000 0.749 179 L CB -0.871 41.322 42.059 0.223 0.000 0.901 179 L HN 0.332 nan 8.230 nan 0.000 0.433 180 A N -0.779 122.015 122.820 -0.043 0.000 1.902 180 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 180 A C 2.021 179.633 177.584 0.047 0.000 1.181 180 A CA 1.878 53.791 52.037 -0.208 0.000 0.623 180 A CB -0.884 17.771 19.000 -0.574 0.000 0.818 180 A HN 0.513 nan 8.150 nan 0.000 0.443 181 D N -1.123 119.285 120.400 0.015 0.000 2.104 181 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 181 D C 1.620 177.966 176.300 0.076 0.000 0.994 181 D CA 1.358 55.386 54.000 0.046 0.000 0.830 181 D CB -0.445 40.370 40.800 0.025 0.000 0.959 181 D HN 0.467 nan 8.370 nan 0.000 0.452 182 F N 1.134 121.076 119.950 -0.013 0.000 2.102 182 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 182 F C 2.208 177.972 175.800 -0.059 0.000 1.105 182 F CA 1.168 59.149 58.000 -0.032 0.000 1.239 182 F CB -0.195 38.789 39.000 -0.027 0.000 0.991 182 F HN -0.109 nan 8.300 nan 0.000 0.474 183 I N -0.016 120.580 120.570 0.043 0.000 2.252 183 I HA -0.276 3.893 4.170 -0.000 0.000 0.245 183 I C 2.539 178.622 176.117 -0.056 0.000 1.102 183 I CA 1.225 62.496 61.300 -0.049 0.000 1.385 183 I CB -0.514 37.556 38.000 0.117 0.000 1.064 183 I HN 0.087 nan 8.210 nan 0.000 0.414 184 R N 0.729 121.279 120.500 0.084 0.000 2.105 184 R HA -0.146 4.193 4.340 -0.000 0.000 0.239 184 R C 1.752 178.008 176.300 -0.074 0.000 1.135 184 R CA 1.375 57.494 56.100 0.031 0.000 0.967 184 R CB -0.342 30.029 30.300 0.118 0.000 0.861 184 R HN 0.398 nan 8.270 nan 0.000 0.442 185 N N 0.381 119.001 118.700 -0.134 0.000 2.515 185 N HA -0.023 4.717 4.740 -0.000 0.000 0.185 185 N C -0.359 175.004 175.510 -0.246 0.000 1.109 185 N CA 0.612 53.560 53.050 -0.170 0.000 0.903 185 N CB 0.164 38.550 38.487 -0.169 0.000 0.969 185 N HN 0.172 nan 8.380 nan 0.000 0.450 186 N N 0.148 118.651 118.700 -0.329 0.000 2.573 186 N HA 0.041 4.781 4.740 -0.000 0.000 0.262 186 N C 0.186 175.600 175.510 -0.161 0.000 1.029 186 N CA 0.142 53.007 53.050 -0.308 0.000 0.882 186 N CB 1.691 39.809 38.487 -0.615 0.000 1.204 186 N HN 0.003 nan 8.380 nan 0.000 0.519 187 S N 0.889 116.561 115.700 -0.045 0.000 2.409 187 S HA -0.352 4.118 4.470 -0.000 0.000 0.235 187 S C 1.456 176.067 174.600 0.018 0.000 1.289 187 S CA 2.282 60.473 58.200 -0.016 0.000 1.702 187 S CB -1.393 61.798 63.200 -0.015 0.000 2.277 187 S HN 0.637 nan 8.310 nan 0.000 0.660 188 S N 1.415 117.141 115.700 0.044 0.000 2.545 188 S HA 0.471 4.941 4.470 -0.000 0.000 0.232 188 S C 0.641 175.315 174.600 0.123 0.000 1.070 188 S CA 0.126 58.387 58.200 0.101 0.000 0.923 188 S CB -0.406 62.903 63.200 0.180 0.000 0.806 188 S HN 0.665 nan 8.310 nan 0.000 0.506 189 I N 3.119 123.765 120.570 0.126 0.000 2.578 189 I HA 0.159 4.329 4.170 -0.000 0.000 0.286 189 I C 0.971 177.156 176.117 0.114 0.000 1.126 189 I CA -0.155 61.244 61.300 0.165 0.000 1.380 189 I CB 0.635 38.733 38.000 0.163 0.000 1.408 189 I HN 0.154 nan 8.210 nan 0.000 0.532 190 K N 5.095 125.576 120.400 0.135 0.000 2.360 190 K HA 0.417 4.737 4.320 -0.000 0.000 0.196 190 K C 0.105 176.846 176.600 0.236 0.000 1.049 190 K CA 0.131 56.508 56.287 0.149 0.000 1.049 190 K CB 1.127 33.716 32.500 0.148 0.000 0.881 190 K HN 0.661 nan 8.250 nan 0.000 0.542 191 A N 0.659 123.615 122.820 0.226 0.000 2.520 191 A HA 0.555 4.875 4.320 -0.000 0.000 0.298 191 A C -2.066 175.713 177.584 0.324 0.000 1.051 191 A CA -0.639 51.574 52.037 0.294 0.000 0.690 191 A CB 1.178 20.340 19.000 0.269 0.000 1.281 191 A HN 0.145 nan 8.150 nan 0.000 0.402 192 Y N 2.200 122.637 120.300 0.228 0.000 2.331 192 Y HA 0.711 5.261 4.550 -0.000 0.000 0.334 192 Y C -1.457 174.627 175.900 0.307 0.000 0.960 192 Y CA -0.981 57.281 58.100 0.270 0.000 1.130 192 Y CB 1.333 39.909 38.460 0.192 0.000 1.164 192 Y HN 0.589 nan 8.280 nan 0.000 0.458 193 L N 6.206 127.262 121.223 -0.277 0.000 2.349 193 L HA 0.530 4.870 4.340 -0.000 0.000 0.278 193 L C -0.406 176.246 176.870 -0.364 0.000 0.996 193 L CA -0.797 53.958 54.840 -0.142 0.000 0.825 193 L CB 2.154 44.218 42.059 0.008 0.000 1.243 193 L HN 0.621 nan 8.230 nan 0.000 0.412 194 T N 4.325 118.760 114.554 -0.197 0.000 2.809 194 T HA 0.582 4.932 4.350 -0.000 0.000 0.284 194 T C -0.544 174.254 174.700 0.163 0.000 0.992 194 T CA -0.448 61.586 62.100 -0.109 0.000 0.957 194 T CB 0.578 69.367 68.868 -0.131 0.000 0.942 194 T HN 0.230 nan 8.240 nan 0.000 0.439 195 I N 6.309 126.935 120.570 0.093 0.000 2.331 195 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 195 I C 0.657 176.834 176.117 0.100 0.000 0.998 195 I CA -0.494 60.905 61.300 0.165 0.000 1.267 195 I CB 0.768 38.844 38.000 0.126 0.000 1.386 195 I HN 0.713 nan 8.210 nan 0.000 0.476 196 H N 3.266 122.457 119.070 0.201 0.000 2.906 196 H HA 0.692 5.248 4.556 -0.000 0.000 0.337 196 H C -0.453 175.043 175.328 0.279 0.000 1.257 196 H CA -0.654 55.543 56.048 0.248 0.000 1.192 196 H CB 2.597 32.492 29.762 0.222 0.000 1.912 196 H HN 0.610 nan 8.280 nan 0.000 0.573 197 S N -0.078 115.911 115.700 0.482 0.000 2.607 197 S HA 0.540 5.010 4.470 -0.000 0.000 0.273 197 S C -1.372 173.473 174.600 0.409 0.000 1.148 197 S CA -0.869 57.578 58.200 0.412 0.000 0.833 197 S CB 1.887 65.358 63.200 0.452 0.000 1.130 197 S HN 0.622 nan 8.310 nan 0.000 0.470 198 Y N -1.470 118.918 120.300 0.146 0.000 2.675 198 Y HA 0.929 5.478 4.550 -0.000 0.000 0.328 198 Y C 0.809 176.680 175.900 -0.050 0.000 1.092 198 Y CA -0.829 57.280 58.100 0.014 0.000 1.190 198 Y CB 1.178 39.572 38.460 -0.110 0.000 1.350 198 Y HN 0.749 nan 8.280 nan 0.000 0.525 199 S N -1.881 113.834 115.700 0.024 0.000 4.452 199 S HA -0.127 4.343 4.470 -0.000 0.000 0.076 199 S C -0.527 173.939 174.600 -0.223 0.000 0.859 199 S CA 0.072 58.213 58.200 -0.099 0.000 0.979 199 S CB -0.915 62.156 63.200 -0.215 0.000 0.500 199 S HN 0.788 nan 8.310 nan 0.000 0.778 200 Q N 0.270 119.837 119.800 -0.388 0.000 2.457 200 Q HA -0.140 4.199 4.340 -0.000 0.000 0.333 200 Q C -0.692 174.752 176.000 -0.927 0.000 1.448 200 Q CA 1.097 56.250 55.803 -1.084 0.000 0.891 200 Q CB -1.215 27.045 28.738 -0.798 0.000 1.142 200 Q HN 0.628 nan 8.270 nan 0.000 0.375 201 M N 0.729 120.031 119.600 -0.496 0.000 2.550 201 M HA 0.608 5.088 4.480 -0.000 0.000 0.292 201 M C -0.608 175.695 176.300 0.005 0.000 1.221 201 M CA -0.786 54.438 55.300 -0.128 0.000 0.873 201 M CB 2.189 34.697 32.600 -0.153 0.000 1.727 201 M HN 0.144 nan 8.290 nan 0.000 0.459 202 I N 3.484 124.042 120.570 -0.020 0.000 2.355 202 I HA 0.379 4.549 4.170 -0.000 0.000 0.288 202 I C -1.178 174.914 176.117 -0.041 0.000 0.999 202 I CA -0.839 60.313 61.300 -0.246 0.000 1.163 202 I CB 1.245 38.967 38.000 -0.464 0.000 1.316 202 I HN 0.323 nan 8.210 nan 0.000 0.454 203 L N 7.269 128.474 121.223 -0.030 0.000 2.325 203 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 203 L C -0.345 176.593 176.870 0.114 0.000 1.023 203 L CA -0.763 54.040 54.840 -0.062 0.000 0.811 203 L CB 1.053 43.018 42.059 -0.156 0.000 1.249 203 L HN 0.473 nan 8.230 nan 0.000 0.431 204 Y N 0.579 120.887 120.300 0.013 0.000 2.630 204 Y HA 0.818 5.368 4.550 -0.000 0.000 0.337 204 Y C -2.686 173.044 175.900 -0.284 0.000 1.051 204 Y CA -3.437 54.562 58.100 -0.167 0.000 1.121 204 Y CB -0.024 38.307 38.460 -0.214 0.000 1.299 204 Y HN 0.375 nan 8.280 nan 0.000 0.498 205 P HA 0.092 nan 4.420 nan 0.000 0.270 205 P C -1.438 175.609 177.300 -0.422 0.000 1.223 205 P CA 0.329 63.090 63.100 -0.564 0.000 0.785 205 P CB 0.305 31.260 31.700 -1.243 0.000 0.923 206 Y N -0.684 119.454 120.300 -0.271 0.000 2.496 206 Y HA 0.309 4.859 4.550 -0.000 0.000 0.331 206 Y C 1.655 177.377 175.900 -0.298 0.000 1.140 206 Y CA 0.192 58.090 58.100 -0.337 0.000 1.166 206 Y CB 1.553 39.687 38.460 -0.543 0.000 1.249 206 Y HN 0.238 nan 8.280 nan 0.000 0.479 207 S N -0.205 115.465 115.700 -0.050 0.000 2.514 207 S HA -0.069 4.400 4.470 -0.000 0.000 0.223 207 S C 1.239 175.811 174.600 -0.047 0.000 1.046 207 S CA 0.010 58.168 58.200 -0.070 0.000 0.914 207 S CB -0.081 63.110 63.200 -0.015 0.000 0.807 207 S HN 0.778 nan 8.310 nan 0.000 0.497 208 Y N 1.790 122.096 120.300 0.010 0.000 2.546 208 Y HA 0.526 5.076 4.550 -0.000 0.000 0.287 208 Y C 0.148 175.975 175.900 -0.122 0.000 1.158 208 Y CA -0.270 57.809 58.100 -0.034 0.000 1.307 208 Y CB -0.213 38.268 38.460 0.036 0.000 1.036 208 Y HN 0.061 nan 8.280 nan 0.000 0.532 209 D N -2.184 117.972 120.400 -0.406 0.000 2.623 209 D HA 0.205 4.845 4.640 -0.000 0.000 0.241 209 D C -0.610 175.464 176.300 -0.377 0.000 1.241 209 D CA -0.815 52.963 54.000 -0.369 0.000 0.788 209 D CB 0.571 41.136 40.800 -0.392 0.000 1.413 209 D HN -0.047 nan 8.370 nan 0.000 0.429 210 Y N 0.676 120.914 120.300 -0.103 0.000 2.583 210 Y HA 0.048 4.598 4.550 -0.000 0.000 0.293 210 Y C 1.070 176.929 175.900 -0.068 0.000 1.157 210 Y CA 0.140 58.197 58.100 -0.071 0.000 1.315 210 Y CB 0.041 38.473 38.460 -0.045 0.000 1.021 210 Y HN 0.193 nan 8.280 nan 0.000 0.536 211 K N 0.988 121.383 120.400 -0.008 0.000 2.440 211 K HA 0.165 4.485 4.320 -0.000 0.000 0.270 211 K C -0.670 175.978 176.600 0.081 0.000 0.980 211 K CA -0.034 56.244 56.287 -0.016 0.000 0.953 211 K CB 0.677 33.091 32.500 -0.144 0.000 0.925 211 K HN 0.131 nan 8.250 nan 0.000 0.497 212 L N 2.258 123.552 121.223 0.118 0.000 2.334 212 L HA 0.424 4.764 4.340 -0.000 0.000 0.275 212 L C -1.912 175.077 176.870 0.199 0.000 1.036 212 L CA -2.708 52.225 54.840 0.155 0.000 0.807 212 L CB 1.561 43.682 42.059 0.104 0.000 1.231 212 L HN 0.714 nan 8.230 nan 0.000 0.438 213 P HA 0.040 nan 4.420 nan 0.000 0.269 213 P C -0.002 177.348 177.300 0.083 0.000 1.215 213 P CA -0.233 62.863 63.100 -0.007 0.000 0.780 213 P CB 0.837 32.212 31.700 -0.541 0.000 0.898 214 E N 1.776 122.072 120.200 0.161 0.000 2.085 214 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 214 E C 0.944 177.576 176.600 0.055 0.000 0.994 214 E CA 1.625 58.086 56.400 0.102 0.000 0.801 214 E CB -0.501 29.258 29.700 0.098 0.000 0.743 214 E HN 0.701 nan 8.360 nan 0.000 0.453 215 N N 0.824 119.551 118.700 0.045 0.000 2.575 215 N HA -0.002 4.738 4.740 -0.000 0.000 0.275 215 N C 0.714 176.178 175.510 -0.077 0.000 1.202 215 N CA 0.136 53.182 53.050 -0.006 0.000 0.945 215 N CB -0.223 38.256 38.487 -0.014 0.000 1.247 215 N HN 0.074 nan 8.380 nan 0.000 0.510 216 N N 0.539 119.197 118.700 -0.071 0.000 2.244 216 N HA -0.189 4.551 4.740 -0.000 0.000 0.183 216 N C 1.727 177.157 175.510 -0.134 0.000 1.016 216 N CA 1.064 54.036 53.050 -0.129 0.000 0.866 216 N CB -0.067 38.428 38.487 0.014 0.000 0.980 216 N HN 0.346 nan 8.380 nan 0.000 0.430 217 A N 0.702 123.490 122.820 -0.053 0.000 1.898 217 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 217 A C 2.208 179.753 177.584 -0.064 0.000 1.181 217 A CA 1.462 53.480 52.037 -0.031 0.000 0.620 217 A CB -0.818 18.184 19.000 0.004 0.000 0.819 217 A HN 0.532 nan 8.150 nan 0.000 0.442 218 E N -0.072 120.091 120.200 -0.063 0.000 2.051 218 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 218 E C 1.939 178.457 176.600 -0.137 0.000 0.991 218 E CA 1.207 57.571 56.400 -0.060 0.000 0.799 218 E CB -0.214 29.502 29.700 0.027 0.000 0.748 218 E HN 0.615 nan 8.360 nan 0.000 0.449 219 L N 1.133 122.220 121.223 -0.225 0.000 2.093 219 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 219 L C 2.706 179.327 176.870 -0.414 0.000 1.085 219 L CA 0.979 55.611 54.840 -0.346 0.000 0.755 219 L CB -0.621 40.968 42.059 -0.784 0.000 0.904 219 L HN 0.305 nan 8.230 nan 0.000 0.435 220 N N 0.355 118.807 118.700 -0.412 0.000 2.142 220 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 220 N C 1.573 177.036 175.510 -0.078 0.000 1.023 220 N CA 1.266 54.274 53.050 -0.070 0.000 0.852 220 N CB 0.015 38.566 38.487 0.107 0.000 0.998 220 N HN 0.323 nan 8.380 nan 0.000 0.424 221 N N 1.250 119.884 118.700 -0.110 0.000 2.120 221 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 221 N C 1.724 177.099 175.510 -0.225 0.000 1.024 221 N CA 0.460 53.431 53.050 -0.132 0.000 0.852 221 N CB -0.528 37.904 38.487 -0.091 0.000 1.003 221 N HN 0.244 nan 8.380 nan 0.000 0.424 222 L N 1.091 122.165 121.223 -0.249 0.000 2.027 222 L HA 0.017 4.357 4.340 -0.000 0.000 0.206 222 L C 2.092 178.746 176.870 -0.360 0.000 1.074 222 L CA 1.510 56.182 54.840 -0.280 0.000 0.745 222 L CB -1.069 40.840 42.059 -0.249 0.000 0.898 222 L HN 0.121 nan 8.230 nan 0.000 0.433 223 A N -0.574 122.032 122.820 -0.357 0.000 1.902 223 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 223 A C 2.447 179.531 177.584 -0.833 0.000 1.181 223 A CA 1.998 53.725 52.037 -0.516 0.000 0.623 223 A CB -0.655 18.221 19.000 -0.205 0.000 0.818 223 A HN 0.506 nan 8.150 nan 0.000 0.443 224 K N -0.183 119.642 120.400 -0.959 0.000 2.032 224 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 224 K C 2.132 178.405 176.600 -0.545 0.000 1.048 224 K CA 1.475 57.215 56.287 -0.912 0.000 0.927 224 K CB -0.378 31.857 32.500 -0.441 0.000 0.712 224 K HN 0.343 nan 8.250 nan 0.000 0.441 225 A N 0.924 123.434 122.820 -0.516 0.000 1.930 225 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 225 A C 2.304 179.397 177.584 -0.817 0.000 1.175 225 A CA 1.698 53.351 52.037 -0.640 0.000 0.627 225 A CB -0.635 17.909 19.000 -0.761 0.000 0.815 225 A HN 0.518 nan 8.150 nan 0.000 0.443 226 A N 0.024 122.409 122.820 -0.725 0.000 1.898 226 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 226 A C 2.292 179.648 177.584 -0.381 0.000 1.181 226 A CA 2.069 53.797 52.037 -0.514 0.000 0.620 226 A CB -1.147 17.640 19.000 -0.356 0.000 0.819 226 A HN 1.102 nan 8.150 nan 0.000 0.442 227 V N -1.641 118.044 119.914 -0.382 0.000 2.548 227 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 227 V C 2.187 178.166 176.094 -0.190 0.000 1.055 227 V CA 2.286 64.427 62.300 -0.265 0.000 1.065 227 V CB -0.904 30.847 31.823 -0.120 0.000 0.681 227 V HN 0.550 nan 8.190 nan 0.000 0.462 228 K N 0.719 120.989 120.400 -0.217 0.000 2.026 228 K HA -0.274 4.045 4.320 -0.000 0.000 0.208 228 K C 2.277 178.787 176.600 -0.150 0.000 1.048 228 K CA 2.088 58.281 56.287 -0.156 0.000 0.929 228 K CB -0.225 32.170 32.500 -0.174 0.000 0.713 228 K HN 0.528 nan 8.250 nan 0.000 0.439 229 E N 1.049 121.124 120.200 -0.209 0.000 2.118 229 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 229 E C 1.911 178.451 176.600 -0.101 0.000 0.992 229 E CA 1.139 57.458 56.400 -0.134 0.000 0.804 229 E CB -0.237 29.387 29.700 -0.127 0.000 0.741 229 E HN 0.414 nan 8.360 nan 0.000 0.458 230 L N -0.514 120.624 121.223 -0.142 0.000 2.093 230 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 230 L C 2.145 178.966 176.870 -0.081 0.000 1.085 230 L CA 1.504 56.260 54.840 -0.139 0.000 0.755 230 L CB -0.330 41.550 42.059 -0.298 0.000 0.904 230 L HN 0.246 nan 8.230 nan 0.000 0.435 231 A N -0.787 121.995 122.820 -0.064 0.000 2.121 231 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 231 A C 2.236 179.805 177.584 -0.025 0.000 1.154 231 A CA 1.561 53.592 52.037 -0.010 0.000 0.679 231 A CB -0.985 18.018 19.000 0.005 0.000 0.795 231 A HN 0.624 nan 8.150 nan 0.000 0.458 232 T N -2.560 111.962 114.554 -0.054 0.000 3.007 232 T HA -0.057 4.293 4.350 -0.000 0.000 0.270 232 T C 1.594 176.227 174.700 -0.113 0.000 1.107 232 T CA 1.355 63.418 62.100 -0.063 0.000 1.118 232 T CB -0.229 68.606 68.868 -0.055 0.000 0.889 232 T HN 0.166 nan 8.240 nan 0.000 0.506 233 L N -0.441 120.677 121.223 -0.175 0.000 2.071 233 L HA 0.318 4.657 4.340 -0.000 0.000 0.201 233 L C 1.330 177.866 176.870 -0.556 0.000 1.076 233 L CA 1.429 56.017 54.840 -0.420 0.000 0.755 233 L CB -0.365 41.383 42.059 -0.519 0.000 0.915 233 L HN 0.264 nan 8.230 nan 0.000 0.445 234 Y N -1.026 119.287 120.300 0.021 0.000 2.527 234 Y HA 0.500 5.050 4.550 -0.000 0.000 0.247 234 Y C 1.484 177.402 175.900 0.030 0.000 1.138 234 Y CA -0.145 57.971 58.100 0.026 0.000 1.228 234 Y CB 0.280 38.757 38.460 0.028 0.000 1.252 234 Y HN 0.209 nan 8.280 nan 0.000 0.531 235 G N 0.568 109.439 108.800 0.118 0.000 2.143 235 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.249 235 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.249 235 G C 0.148 175.116 174.900 0.113 0.000 0.981 235 G CA 0.315 45.470 45.100 0.092 0.000 0.665 235 G HN 0.225 nan 8.290 nan 0.000 0.528 236 T N 2.138 116.784 114.554 0.154 0.000 2.853 236 T HA 0.401 4.751 4.350 -0.000 0.000 0.298 236 T C 0.409 175.231 174.700 0.203 0.000 0.978 236 T CA 0.220 62.431 62.100 0.184 0.000 1.152 236 T CB 1.098 70.115 68.868 0.250 0.000 0.914 236 T HN 0.137 nan 8.240 nan 0.000 0.539 237 K N 3.599 124.104 120.400 0.175 0.000 2.253 237 K HA 0.282 4.602 4.320 -0.000 0.000 0.277 237 K C -0.859 175.869 176.600 0.214 0.000 1.053 237 K CA -0.351 56.034 56.287 0.164 0.000 0.892 237 K CB 0.840 33.389 32.500 0.083 0.000 1.102 237 K HN 0.529 nan 8.250 nan 0.000 0.469 238 Y N 0.553 120.868 120.300 0.025 0.000 2.387 238 Y HA 0.193 4.742 4.550 -0.000 0.000 0.330 238 Y C 1.276 177.207 175.900 0.052 0.000 1.133 238 Y CA -0.452 57.660 58.100 0.021 0.000 1.152 238 Y CB 1.460 39.919 38.460 -0.002 0.000 1.215 238 Y HN 0.548 nan 8.280 nan 0.000 0.466 239 T N -0.101 114.521 114.554 0.114 0.000 2.922 239 T HA 0.799 5.149 4.350 -0.000 0.000 0.281 239 T C -1.254 173.526 174.700 0.134 0.000 1.005 239 T CA -0.611 61.524 62.100 0.058 0.000 0.982 239 T CB 1.792 70.600 68.868 -0.100 0.000 1.158 239 T HN 0.580 nan 8.240 nan 0.000 0.566 240 Y N -2.846 117.424 120.300 -0.049 0.000 2.677 240 Y HA 0.772 5.322 4.550 -0.000 0.000 0.334 240 Y C -0.353 175.494 175.900 -0.088 0.000 1.196 240 Y CA -0.762 57.303 58.100 -0.059 0.000 1.059 240 Y CB 0.926 39.385 38.460 -0.003 0.000 1.315 240 Y HN 1.298 nan 8.280 nan 0.000 0.455 241 G N -0.006 108.758 108.800 -0.061 0.000 2.359 241 G HA2 0.366 4.326 3.960 -0.000 0.000 0.293 241 G HA3 0.366 4.326 3.960 -0.000 0.000 0.293 241 G C -3.562 170.719 174.900 -1.032 0.000 1.300 241 G CA -0.948 43.914 45.100 -0.397 0.000 0.888 241 G HN 0.543 nan 8.290 nan 0.000 0.541 242 P HA 0.197 nan 4.420 nan 0.000 0.268 242 P C 1.235 178.279 177.300 -0.427 0.000 1.205 242 P CA 0.834 63.476 63.100 -0.763 0.000 0.771 242 P CB 0.984 32.486 31.700 -0.331 0.000 0.858 243 G N 2.960 111.550 108.800 -0.350 0.000 2.418 243 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 243 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 243 G C 1.616 176.383 174.900 -0.221 0.000 1.158 243 G CA 0.917 45.853 45.100 -0.273 0.000 0.771 243 G HN 0.581 nan 8.290 nan 0.000 0.545 244 A N 0.508 123.219 122.820 -0.181 0.000 1.933 244 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 244 A C 2.542 180.114 177.584 -0.020 0.000 1.175 244 A CA 2.728 54.663 52.037 -0.171 0.000 0.628 244 A CB -0.699 18.088 19.000 -0.356 0.000 0.814 244 A HN 0.571 nan 8.150 nan 0.000 0.444 245 T N -5.626 108.932 114.554 0.007 0.000 3.022 245 T HA 0.100 4.450 4.350 -0.000 0.000 0.250 245 T C 1.448 176.118 174.700 -0.050 0.000 1.060 245 T CA 1.127 63.262 62.100 0.059 0.000 1.013 245 T CB 0.128 69.037 68.868 0.068 0.000 0.982 245 T HN 0.210 nan 8.240 nan 0.000 0.508 246 T N 0.994 115.469 114.554 -0.132 0.000 3.031 246 T HA 0.431 4.781 4.350 -0.000 0.000 0.254 246 T C 1.445 176.036 174.700 -0.183 0.000 1.060 246 T CA 0.449 62.444 62.100 -0.174 0.000 1.135 246 T CB 0.101 68.828 68.868 -0.236 0.000 0.896 246 T HN 0.408 nan 8.240 nan 0.000 0.472 247 I N -0.946 119.482 120.570 -0.236 0.000 3.814 247 I HA 0.292 4.462 4.170 -0.000 0.000 0.264 247 I C -1.366 174.615 176.117 -0.226 0.000 1.145 247 I CA -0.386 60.720 61.300 -0.325 0.000 1.375 247 I CB 1.338 38.986 38.000 -0.586 0.000 1.638 247 I HN 0.241 nan 8.210 nan 0.000 0.432 248 Y N -0.536 119.722 120.300 -0.069 0.000 2.661 248 Y HA 0.523 5.072 4.550 -0.000 0.000 0.339 248 Y C -3.180 172.672 175.900 -0.080 0.000 1.186 248 Y CA -2.841 55.228 58.100 -0.052 0.000 1.137 248 Y CB -0.732 37.701 38.460 -0.045 0.000 1.354 248 Y HN -0.150 nan 8.280 nan 0.000 0.469 249 P HA 0.506 nan 4.420 nan 0.000 0.271 249 P C -0.848 176.521 177.300 0.116 0.000 1.216 249 P CA 0.350 63.444 63.100 -0.011 0.000 0.776 249 P CB 1.355 32.960 31.700 -0.158 0.000 0.881 250 A N 1.776 124.650 122.820 0.089 0.000 2.518 250 A HA 0.614 4.933 4.320 -0.000 0.000 0.295 250 A C -0.663 176.997 177.584 0.126 0.000 1.052 250 A CA -0.506 51.602 52.037 0.118 0.000 0.824 250 A CB 0.793 19.931 19.000 0.229 0.000 1.325 250 A HN 0.583 nan 8.150 nan 0.000 0.394 251 A N 0.805 123.683 122.820 0.098 0.000 2.252 251 A HA 0.811 5.131 4.320 -0.000 0.000 0.305 251 A C 1.437 179.107 177.584 0.144 0.000 1.097 251 A CA 0.299 52.419 52.037 0.139 0.000 0.849 251 A CB 0.183 19.205 19.000 0.036 0.000 1.142 251 A HN 2.861 nan 8.150 nan 0.000 0.499 252 G N -1.001 107.918 108.800 0.199 0.000 2.148 252 G HA2 0.052 4.012 3.960 -0.000 0.000 0.254 252 G HA3 0.052 4.012 3.960 -0.000 0.000 0.254 252 G C 0.734 175.863 174.900 0.382 0.000 0.981 252 G CA 0.633 45.922 45.100 0.315 0.000 0.670 252 G HN 1.814 nan 8.290 nan 0.000 0.528 253 G N -0.242 108.733 108.800 0.292 0.000 2.476 253 G HA2 0.599 4.559 3.960 -0.000 0.000 0.269 253 G HA3 0.599 4.559 3.960 -0.000 0.000 0.269 253 G C 1.176 176.108 174.900 0.053 0.000 1.195 253 G CA 0.854 46.071 45.100 0.196 0.000 0.843 253 G HN 1.200 nan 8.290 nan 0.000 0.545 254 S N 0.362 115.888 115.700 -0.289 0.000 2.428 254 S HA -0.145 4.325 4.470 -0.000 0.000 0.230 254 S C 1.710 176.190 174.600 -0.201 0.000 1.014 254 S CA 1.555 59.358 58.200 -0.662 0.000 0.957 254 S CB -0.171 62.474 63.200 -0.926 0.000 0.784 254 S HN 0.680 nan 8.310 nan 0.000 0.499 255 D N 2.044 122.466 120.400 0.036 0.000 2.117 255 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 255 D C 1.183 177.544 176.300 0.101 0.000 0.982 255 D CA 1.377 55.478 54.000 0.169 0.000 0.828 255 D CB -0.875 40.027 40.800 0.170 0.000 0.967 255 D HN 0.273 nan 8.370 nan 0.000 0.464 256 D N -0.350 120.139 120.400 0.147 0.000 2.117 256 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 256 D C 1.675 178.178 176.300 0.339 0.000 0.982 256 D CA 0.636 54.797 54.000 0.268 0.000 0.828 256 D CB -0.665 40.446 40.800 0.519 0.000 0.967 256 D HN 0.385 nan 8.370 nan 0.000 0.464 257 W N 2.015 123.375 121.300 0.099 0.000 2.355 257 W HA -0.126 4.534 4.660 -0.000 0.000 0.309 257 W C 2.333 178.839 176.519 -0.022 0.000 1.206 257 W CA 2.342 59.725 57.345 0.064 0.000 1.284 257 W CB -0.375 29.117 29.460 0.054 0.000 1.145 257 W HN -0.048 nan 8.180 nan 0.000 0.502 258 A N -0.668 122.046 122.820 -0.177 0.000 1.902 258 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 258 A C 1.895 179.281 177.584 -0.329 0.000 1.181 258 A CA 1.733 53.487 52.037 -0.470 0.000 0.623 258 A CB -1.628 17.076 19.000 -0.494 0.000 0.818 258 A HN 0.586 nan 8.150 nan 0.000 0.443 259 Y N 0.940 121.097 120.300 -0.238 0.000 2.181 259 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 259 Y C 1.512 177.300 175.900 -0.187 0.000 1.146 259 Y CA 2.072 60.045 58.100 -0.212 0.000 1.164 259 Y CB -0.070 38.245 38.460 -0.243 0.000 0.982 259 Y HN 0.322 nan 8.280 nan 0.000 0.515 260 D N -0.442 119.928 120.400 -0.050 0.000 2.371 260 D HA -0.106 4.534 4.640 -0.000 0.000 0.221 260 D C 1.552 177.678 176.300 -0.290 0.000 0.986 260 D CA 0.623 54.580 54.000 -0.070 0.000 0.899 260 D CB -0.057 40.814 40.800 0.118 0.000 0.902 260 D HN 0.468 nan 8.370 nan 0.000 0.530 261 Q N -0.617 118.892 119.800 -0.486 0.000 2.444 261 Q HA 0.134 4.474 4.340 -0.000 0.000 0.206 261 Q C 1.313 177.093 176.000 -0.366 0.000 0.948 261 Q CA 0.589 56.091 55.803 -0.500 0.000 0.946 261 Q CB 0.836 29.120 28.738 -0.755 0.000 1.027 261 Q HN 0.355 nan 8.270 nan 0.000 0.513 262 G N 0.966 109.529 108.800 -0.396 0.000 2.179 262 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 262 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 262 G C 0.200 174.880 174.900 -0.366 0.000 0.990 262 G CA -0.306 44.571 45.100 -0.371 0.000 0.646 262 G HN 0.324 nan 8.290 nan 0.000 0.517 263 I N 2.270 122.631 120.570 -0.349 0.000 2.311 263 I HA 0.148 4.318 4.170 -0.000 0.000 0.297 263 I C 1.754 177.696 176.117 -0.291 0.000 1.131 263 I CA 0.247 61.415 61.300 -0.221 0.000 1.289 263 I CB 0.650 38.587 38.000 -0.104 0.000 1.446 263 I HN 0.337 nan 8.210 nan 0.000 0.524 264 K N 4.358 124.517 120.400 -0.401 0.000 2.459 264 K HA -0.037 4.283 4.320 -0.000 0.000 0.193 264 K C -0.490 175.811 176.600 -0.498 0.000 1.030 264 K CA 0.624 56.585 56.287 -0.544 0.000 1.026 264 K CB 0.036 32.158 32.500 -0.630 0.000 0.809 264 K HN 0.359 nan 8.250 nan 0.000 0.504 265 Y N 1.543 121.865 120.300 0.037 0.000 2.587 265 Y HA 0.340 4.889 4.550 -0.000 0.000 0.328 265 Y C -0.465 175.409 175.900 -0.044 0.000 0.980 265 Y CA -1.053 57.040 58.100 -0.011 0.000 1.272 265 Y CB 1.587 40.149 38.460 0.171 0.000 1.094 265 Y HN -0.054 nan 8.280 nan 0.000 0.503 266 S N 4.332 119.907 115.700 -0.208 0.000 2.647 266 S HA 0.801 5.271 4.470 -0.000 0.000 0.300 266 S C -1.476 172.932 174.600 -0.320 0.000 1.129 266 S CA -0.410 57.775 58.200 -0.026 0.000 1.029 266 S CB 0.195 63.475 63.200 0.134 0.000 1.007 266 S HN 0.333 nan 8.310 nan 0.000 0.484 267 F N 1.813 121.921 119.950 0.263 0.000 2.556 267 F HA 0.450 4.977 4.527 -0.000 0.000 0.314 267 F C 0.458 176.381 175.800 0.206 0.000 1.106 267 F CA -0.607 57.521 58.000 0.214 0.000 0.911 267 F CB 2.430 41.595 39.000 0.275 0.000 1.190 267 F HN 0.301 nan 8.300 nan 0.000 0.448 268 T N 3.527 118.260 114.554 0.298 0.000 2.749 268 T HA 0.454 4.803 4.350 -0.000 0.000 0.287 268 T C -0.840 173.985 174.700 0.209 0.000 0.970 268 T CA -0.254 61.976 62.100 0.217 0.000 0.980 268 T CB 0.100 68.971 68.868 0.006 0.000 0.924 268 T HN 0.152 nan 8.240 nan 0.000 0.456 269 F N 2.792 122.825 119.950 0.138 0.000 2.410 269 F HA 0.345 4.872 4.527 -0.000 0.000 0.349 269 F C 0.937 176.831 175.800 0.156 0.000 1.117 269 F CA -0.847 57.234 58.000 0.136 0.000 1.104 269 F CB 1.114 40.159 39.000 0.075 0.000 1.122 269 F HN 0.342 nan 8.300 nan 0.000 0.483 270 E N 5.577 125.906 120.200 0.216 0.000 2.114 270 E HA 0.327 4.677 4.350 -0.000 0.000 0.266 270 E C -0.164 176.524 176.600 0.147 0.000 0.896 270 E CA -0.255 56.238 56.400 0.154 0.000 0.750 270 E CB 1.530 31.219 29.700 -0.018 0.000 1.121 270 E HN 0.542 nan 8.360 nan 0.000 0.413 271 L N 1.488 122.856 121.223 0.241 0.000 2.682 271 L HA 0.399 4.739 4.340 -0.000 0.000 0.209 271 L C 1.264 178.225 176.870 0.151 0.000 1.195 271 L CA -0.836 54.159 54.840 0.258 0.000 0.869 271 L CB 0.185 42.399 42.059 0.258 0.000 1.599 271 L HN 0.247 nan 8.230 nan 0.000 0.518 272 R N 0.380 120.981 120.500 0.169 0.000 2.811 272 R HA 0.000 4.340 4.340 -0.000 0.000 0.265 272 R C -0.658 175.730 176.300 0.146 0.000 1.026 272 R CA -0.167 56.004 56.100 0.118 0.000 1.142 272 R CB 0.162 30.535 30.300 0.121 0.000 1.027 272 R HN 0.632 nan 8.270 nan 0.000 0.465 273 D N 0.537 120.973 120.400 0.061 0.000 2.443 273 D HA 0.109 4.749 4.640 -0.000 0.000 0.249 273 D C 0.124 176.442 176.300 0.031 0.000 1.218 273 D CA -0.300 53.709 54.000 0.015 0.000 1.108 273 D CB 0.247 41.041 40.800 -0.010 0.000 1.197 273 D HN 0.248 nan 8.370 nan 0.000 0.600 274 K N -1.521 118.861 120.400 -0.029 0.000 2.373 274 K HA 0.413 4.733 4.320 -0.000 0.000 0.202 274 K C 0.364 176.956 176.600 -0.012 0.000 1.025 274 K CA 0.303 56.603 56.287 0.022 0.000 1.115 274 K CB 1.148 33.632 32.500 -0.027 0.000 0.858 274 K HN 0.628 nan 8.250 nan 0.000 0.525 275 G N 1.380 110.008 108.800 -0.288 0.000 2.318 275 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.172 275 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.172 275 G C 0.789 175.443 174.900 -0.410 0.000 1.002 275 G CA 0.037 44.870 45.100 -0.445 0.000 0.697 275 G HN 0.216 nan 8.290 nan 0.000 0.483 276 R N -0.378 119.903 120.500 -0.365 0.000 2.070 276 R HA 0.005 4.345 4.340 -0.000 0.000 0.233 276 R C 1.933 177.858 176.300 -0.624 0.000 1.137 276 R CA 2.159 57.977 56.100 -0.471 0.000 0.945 276 R CB -0.227 29.764 30.300 -0.515 0.000 0.845 276 R HN 0.507 nan 8.270 nan 0.000 0.430 277 Y N -0.830 119.317 120.300 -0.255 0.000 2.507 277 Y HA 0.267 4.817 4.550 -0.000 0.000 0.263 277 Y C 1.593 177.256 175.900 -0.394 0.000 1.093 277 Y CA 0.099 58.053 58.100 -0.242 0.000 1.285 277 Y CB 0.653 39.022 38.460 -0.152 0.000 1.115 277 Y HN 0.460 nan 8.280 nan 0.000 0.533 278 G N 1.319 109.751 108.800 -0.615 0.000 2.596 278 G HA2 -0.401 3.558 3.960 -0.000 0.000 0.304 278 G HA3 -0.401 3.558 3.960 -0.000 0.000 0.304 278 G C 0.634 175.153 174.900 -0.635 0.000 1.189 278 G CA 0.864 45.158 45.100 -1.344 0.000 0.986 278 G HN 0.229 nan 8.290 nan 0.000 0.548 279 F N 0.593 120.496 119.950 -0.079 0.000 2.407 279 F HA 0.274 4.801 4.527 -0.000 0.000 0.299 279 F C 2.062 177.790 175.800 -0.119 0.000 1.097 279 F CA 0.591 58.610 58.000 0.031 0.000 1.422 279 F CB 0.024 39.045 39.000 0.035 0.000 1.067 279 F HN 0.116 nan 8.300 nan 0.000 0.539 280 I N 2.086 122.656 120.570 0.001 0.000 2.664 280 I HA 0.101 4.271 4.170 -0.000 0.000 0.291 280 I C -0.056 176.044 176.117 -0.029 0.000 1.120 280 I CA -0.615 60.628 61.300 -0.095 0.000 1.503 280 I CB -1.327 36.621 38.000 -0.088 0.000 1.506 280 I HN -0.062 nan 8.210 nan 0.000 0.621 281 L N 5.478 126.720 121.223 0.032 0.000 2.455 281 L HA 0.308 4.648 4.340 -0.000 0.000 0.272 281 L C -2.042 174.874 176.870 0.077 0.000 1.174 281 L CA -0.913 53.967 54.840 0.066 0.000 0.869 281 L CB 0.127 42.296 42.059 0.183 0.000 1.130 281 L HN 0.105 nan 8.230 nan 0.000 0.474 282 P HA 0.031 nan 4.420 nan 0.000 0.265 282 P C 0.089 177.388 177.300 -0.002 0.000 1.193 282 P CA 0.042 63.056 63.100 -0.144 0.000 0.765 282 P CB 0.469 31.944 31.700 -0.373 0.000 0.823 283 E N 1.162 121.370 120.200 0.014 0.000 2.209 283 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 283 E C 1.583 178.107 176.600 -0.127 0.000 0.993 283 E CA 1.631 57.943 56.400 -0.146 0.000 0.819 283 E CB -0.194 29.429 29.700 -0.127 0.000 0.745 283 E HN 0.543 nan 8.360 nan 0.000 0.477 284 S N 0.374 116.020 115.700 -0.091 0.000 2.507 284 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 284 S C 1.661 176.203 174.600 -0.095 0.000 0.988 284 S CA 0.673 58.824 58.200 -0.083 0.000 0.944 284 S CB 0.035 63.189 63.200 -0.076 0.000 0.762 284 S HN 0.239 nan 8.310 nan 0.000 0.526 285 Q N -0.107 119.637 119.800 -0.094 0.000 2.319 285 Q HA 0.356 4.696 4.340 -0.000 0.000 0.202 285 Q C 1.557 177.506 176.000 -0.086 0.000 0.896 285 Q CA -0.095 55.654 55.803 -0.090 0.000 0.942 285 Q CB -0.052 28.655 28.738 -0.052 0.000 1.083 285 Q HN 0.598 nan 8.270 nan 0.000 0.510 286 I N 0.866 121.379 120.570 -0.096 0.000 2.127 286 I HA -0.367 3.803 4.170 -0.000 0.000 0.241 286 I C 2.633 178.621 176.117 -0.214 0.000 1.075 286 I CA 1.571 62.809 61.300 -0.105 0.000 1.334 286 I CB -0.271 37.634 38.000 -0.159 0.000 1.040 286 I HN 0.320 nan 8.210 nan 0.000 0.405 287 Q N 1.081 120.747 119.800 -0.223 0.000 2.030 287 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 287 Q C 2.323 178.083 176.000 -0.401 0.000 0.986 287 Q CA 2.287 57.849 55.803 -0.401 0.000 0.843 287 Q CB -0.170 28.533 28.738 -0.058 0.000 0.904 287 Q HN 0.532 nan 8.270 nan 0.000 0.420 288 A N 0.019 122.688 122.820 -0.251 0.000 1.908 288 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 288 A C 2.246 179.773 177.584 -0.096 0.000 1.181 288 A CA 2.016 53.897 52.037 -0.260 0.000 0.627 288 A CB -1.076 17.524 19.000 -0.666 0.000 0.818 288 A HN 0.541 nan 8.150 nan 0.000 0.445 289 T N -0.753 113.730 114.554 -0.119 0.000 2.708 289 T HA -0.194 4.155 4.350 -0.000 0.000 0.266 289 T C 1.920 176.589 174.700 -0.051 0.000 1.037 289 T CA 1.668 63.757 62.100 -0.018 0.000 1.146 289 T CB -0.669 68.219 68.868 0.033 0.000 0.865 289 T HN 0.586 nan 8.240 nan 0.000 0.435 290 C N 1.296 120.459 119.300 -0.228 0.000 2.440 290 C HA -0.002 4.458 4.460 -0.000 0.000 0.278 290 C C 2.766 177.607 174.990 -0.248 0.000 1.295 290 C CA 0.291 59.148 59.018 -0.267 0.000 1.738 290 C CB -0.990 26.171 27.740 -0.964 0.000 1.987 290 C HN 0.627 nan 8.230 nan 0.000 0.492 291 E N 1.001 121.013 120.200 -0.313 0.000 2.077 291 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 291 E C 2.243 178.917 176.600 0.123 0.000 0.989 291 E CA 1.569 57.998 56.400 0.050 0.000 0.800 291 E CB -0.249 29.553 29.700 0.170 0.000 0.746 291 E HN 0.802 nan 8.360 nan 0.000 0.452 292 E N 0.323 120.597 120.200 0.123 0.000 2.107 292 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 292 E C 1.802 178.412 176.600 0.016 0.000 0.982 292 E CA 1.365 57.812 56.400 0.078 0.000 0.809 292 E CB -0.241 29.545 29.700 0.144 0.000 0.756 292 E HN 0.000 nan 8.360 nan 0.000 0.459 293 T N 1.180 115.730 114.554 -0.006 0.000 2.867 293 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 293 T C 1.802 176.509 174.700 0.012 0.000 1.057 293 T CA 1.225 63.247 62.100 -0.130 0.000 1.136 293 T CB -0.084 68.514 68.868 -0.449 0.000 0.874 293 T HN 0.134 nan 8.240 nan 0.000 0.466 294 M N 0.889 120.648 119.600 0.265 0.000 2.144 294 M HA -0.018 4.462 4.480 -0.000 0.000 0.260 294 M C 2.162 178.607 176.300 0.241 0.000 1.067 294 M CA 1.337 56.873 55.300 0.394 0.000 1.095 294 M CB -1.173 31.670 32.600 0.405 0.000 1.365 294 M HN 0.307 nan 8.290 nan 0.000 0.406 295 L N -0.895 120.416 121.223 0.146 0.000 2.093 295 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 295 L C 2.677 179.617 176.870 0.117 0.000 1.085 295 L CA 1.031 55.939 54.840 0.112 0.000 0.755 295 L CB -0.917 41.169 42.059 0.047 0.000 0.904 295 L HN 0.248 nan 8.230 nan 0.000 0.435 296 A N 0.318 123.179 122.820 0.068 0.000 1.897 296 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 296 A C 2.166 179.848 177.584 0.163 0.000 1.181 296 A CA 1.072 53.159 52.037 0.083 0.000 0.620 296 A CB -0.380 18.671 19.000 0.085 0.000 0.821 296 A HN 0.220 nan 8.150 nan 0.000 0.443 297 I N 0.213 120.852 120.570 0.114 0.000 2.226 297 I HA -0.226 3.943 4.170 -0.000 0.000 0.245 297 I C 2.185 178.445 176.117 0.239 0.000 1.100 297 I CA 1.684 63.058 61.300 0.123 0.000 1.374 297 I CB -1.192 36.913 38.000 0.175 0.000 1.057 297 I HN 0.373 nan 8.210 nan 0.000 0.413 298 K N -0.455 120.115 120.400 0.285 0.000 2.148 298 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 298 K C 2.204 178.948 176.600 0.239 0.000 1.050 298 K CA 1.121 57.611 56.287 0.337 0.000 0.942 298 K CB -0.296 32.422 32.500 0.365 0.000 0.724 298 K HN 0.249 nan 8.250 nan 0.000 0.446 299 Y N 1.225 121.585 120.300 0.099 0.000 2.200 299 Y HA -0.239 4.311 4.550 -0.000 0.000 0.290 299 Y C 1.990 177.917 175.900 0.045 0.000 1.137 299 Y CA 1.065 59.194 58.100 0.049 0.000 1.163 299 Y CB -0.030 38.423 38.460 -0.011 0.000 0.988 299 Y HN -0.256 nan 8.280 nan 0.000 0.518 300 V N -0.488 119.557 119.914 0.218 0.000 2.343 300 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 300 V C 2.233 178.349 176.094 0.036 0.000 1.051 300 V CA 2.414 64.788 62.300 0.125 0.000 1.036 300 V CB -1.070 30.818 31.823 0.108 0.000 0.654 300 V HN 0.471 nan 8.190 nan 0.000 0.451 301 T N 0.113 114.658 114.554 -0.014 0.000 2.746 301 T HA -0.215 4.134 4.350 -0.000 0.000 0.267 301 T C 1.838 176.315 174.700 -0.372 0.000 1.039 301 T CA 1.941 63.908 62.100 -0.221 0.000 1.142 301 T CB -0.453 68.200 68.868 -0.359 0.000 0.866 301 T HN 0.535 nan 8.240 nan 0.000 0.444 302 N N 0.097 118.650 118.700 -0.244 0.000 2.166 302 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 302 N C 1.593 177.085 175.510 -0.030 0.000 1.019 302 N CA 1.091 54.140 53.050 -0.002 0.000 0.856 302 N CB -0.312 38.231 38.487 0.094 0.000 0.993 302 N HN 0.490 nan 8.380 nan 0.000 0.426 303 Y N 0.209 120.389 120.300 -0.200 0.000 2.163 303 Y HA -0.099 4.451 4.550 -0.000 0.000 0.288 303 Y C 2.076 177.945 175.900 -0.053 0.000 1.136 303 Y CA 1.398 59.427 58.100 -0.118 0.000 1.147 303 Y CB -0.425 37.922 38.460 -0.190 0.000 0.987 303 Y HN -0.071 nan 8.280 nan 0.000 0.509 304 V N 0.337 120.204 119.914 -0.078 0.000 2.407 304 V HA -0.296 3.823 4.120 -0.000 0.000 0.248 304 V C 2.362 178.397 176.094 -0.098 0.000 1.055 304 V CA 1.652 63.846 62.300 -0.178 0.000 1.049 304 V CB -0.962 30.784 31.823 -0.128 0.000 0.662 304 V HN 0.474 nan 8.190 nan 0.000 0.455 305 L N 1.566 122.733 121.223 -0.094 0.000 2.081 305 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 305 L C 2.038 178.863 176.870 -0.075 0.000 1.080 305 L CA 2.395 57.208 54.840 -0.045 0.000 0.754 305 L CB -1.010 41.065 42.059 0.027 0.000 0.893 305 L HN 0.304 nan 8.230 nan 0.000 0.433 306 G N -2.839 105.864 108.800 -0.162 0.000 3.284 306 G HA2 0.023 3.983 3.960 -0.000 0.000 0.236 306 G HA3 0.023 3.983 3.960 -0.000 0.000 0.236 306 G C 0.358 174.880 174.900 -0.629 0.000 1.158 306 G CA -0.093 44.808 45.100 -0.333 0.000 0.774 306 G HN 0.590 nan 8.290 nan 0.000 0.545 307 H N 0.082 119.021 119.070 -0.218 0.000 2.901 307 H HA 0.264 4.819 4.556 -0.000 0.000 0.227 307 H C 0.186 175.539 175.328 0.041 0.000 1.390 307 H CA -0.387 55.589 56.048 -0.120 0.000 1.120 307 H CB 0.311 29.941 29.762 -0.221 0.000 2.131 307 H HN 0.129 nan 8.280 nan 0.000 0.549 308 L N 0.000 121.267 121.223 0.073 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 308 L CA 0.000 54.895 54.840 0.092 0.000 0.813 308 L CB 0.000 42.084 42.059 0.043 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502