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 2pj1_1_A 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 3.958 3.960 -0.003 0.000 0.244 6 G C 0.000 174.904 174.900 0.007 0.000 0.946 6 G CA 0.000 45.106 45.100 0.010 0.000 0.502 7 H N 0.225 119.251 119.070 -0.074 0.000 2.582 7 H HA 0.677 5.231 4.556 -0.003 0.000 0.345 7 H C -0.746 174.494 175.328 -0.147 0.000 1.104 7 H CA 0.688 56.650 56.048 -0.145 0.000 1.390 7 H CB 1.690 31.354 29.762 -0.163 0.000 1.461 7 H HN 0.503 nan 8.280 nan 0.000 0.551 8 S N 3.720 118.960 115.700 -0.766 0.000 2.547 8 S HA 0.205 4.673 4.470 -0.003 0.000 0.281 8 S C -0.203 173.984 174.600 -0.688 0.000 1.118 8 S CA -0.671 57.238 58.200 -0.486 0.000 0.947 8 S CB 0.693 63.779 63.200 -0.191 0.000 1.053 8 S HN 0.609 nan 8.310 nan 0.000 0.482 9 Y N 2.080 122.228 120.300 -0.255 0.000 2.561 9 Y HA 0.226 4.774 4.550 -0.003 0.000 0.291 9 Y C 2.019 177.990 175.900 0.119 0.000 1.141 9 Y CA 0.618 58.669 58.100 -0.081 0.000 1.303 9 Y CB 0.306 38.709 38.460 -0.096 0.000 1.015 9 Y HN 0.736 nan 8.280 nan 0.000 0.547 10 E N 0.324 120.619 120.200 0.160 0.000 2.558 10 E HA 0.149 4.497 4.350 -0.003 0.000 0.205 10 E C -0.472 176.083 176.600 -0.076 0.000 1.006 10 E CA 0.046 56.517 56.400 0.118 0.000 0.961 10 E CB 0.278 30.071 29.700 0.155 0.000 1.044 10 E HN 0.239 nan 8.360 nan 0.000 0.465 11 K N -0.188 120.124 120.400 -0.147 0.000 2.443 11 K HA 0.314 4.633 4.320 -0.003 0.000 0.251 11 K C -1.356 175.128 176.600 -0.194 0.000 0.972 11 K CA -0.950 55.221 56.287 -0.194 0.000 0.833 11 K CB 1.319 33.775 32.500 -0.074 0.000 1.317 11 K HN -0.077 nan 8.250 nan 0.000 0.441 12 Y N 1.133 121.522 120.300 0.148 0.000 2.377 12 Y HA 0.132 4.681 4.550 -0.003 0.000 0.330 12 Y C 0.463 176.504 175.900 0.234 0.000 1.108 12 Y CA -0.271 57.944 58.100 0.191 0.000 1.308 12 Y CB 0.342 38.965 38.460 0.272 0.000 1.216 12 Y HN 0.298 nan 8.280 nan 0.000 0.518 13 N N 3.000 121.838 118.700 0.230 0.000 2.405 13 N HA 0.150 4.888 4.740 -0.003 0.000 0.299 13 N C -0.633 174.684 175.510 -0.321 0.000 1.075 13 N CA -0.759 52.263 53.050 -0.047 0.000 0.884 13 N CB 1.407 39.812 38.487 -0.137 0.000 1.194 13 N HN 0.675 nan 8.380 nan 0.000 0.491 14 N N 0.362 118.473 118.700 -0.981 0.000 2.354 14 N HA -0.029 4.710 4.740 -0.003 0.000 0.246 14 N C 1.070 176.337 175.510 -0.405 0.000 1.285 14 N CA -0.532 51.660 53.050 -1.429 0.000 0.925 14 N CB 0.975 38.507 38.487 -1.592 0.000 1.174 14 N HN 0.678 nan 8.380 nan 0.000 0.478 15 W N 0.453 121.539 121.300 -0.357 0.000 2.358 15 W HA -0.187 4.471 4.660 -0.003 0.000 0.303 15 W C 1.388 177.889 176.519 -0.030 0.000 1.208 15 W CA 1.702 59.032 57.345 -0.025 0.000 1.274 15 W CB 0.064 29.567 29.460 0.072 0.000 1.138 15 W HN 0.831 nan 8.180 nan 0.000 0.515 16 E N -0.218 119.838 120.200 -0.240 0.000 2.097 16 E HA -0.237 4.112 4.350 -0.003 0.000 0.196 16 E C 1.924 178.336 176.600 -0.314 0.000 1.000 16 E CA 2.382 58.608 56.400 -0.291 0.000 0.804 16 E CB -0.294 29.319 29.700 -0.144 0.000 0.740 16 E HN 0.080 nan 8.360 nan 0.000 0.454 17 T N 0.967 115.366 114.554 -0.258 0.000 2.812 17 T HA -0.046 4.302 4.350 -0.003 0.000 0.264 17 T C 1.913 176.534 174.700 -0.132 0.000 1.042 17 T CA 1.133 63.134 62.100 -0.164 0.000 1.140 17 T CB -0.127 68.659 68.868 -0.138 0.000 0.870 17 T HN 0.185 nan 8.240 nan 0.000 0.445 18 I N 1.091 121.548 120.570 -0.187 0.000 2.226 18 I HA -0.171 3.997 4.170 -0.003 0.000 0.245 18 I C 2.741 178.701 176.117 -0.262 0.000 1.100 18 I CA 1.397 62.624 61.300 -0.121 0.000 1.374 18 I CB -0.377 37.606 38.000 -0.029 0.000 1.057 18 I HN 0.362 nan 8.210 nan 0.000 0.413 19 E N 1.531 121.276 120.200 -0.758 0.000 2.058 19 E HA -0.264 4.084 4.350 -0.003 0.000 0.194 19 E C 2.273 178.625 176.600 -0.413 0.000 0.997 19 E CA 1.533 57.502 56.400 -0.719 0.000 0.801 19 E CB -0.069 29.136 29.700 -0.825 0.000 0.746 19 E HN 0.465 nan 8.360 nan 0.000 0.450 20 A N 0.537 123.179 122.820 -0.296 0.000 1.933 20 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 20 A C 1.885 179.357 177.584 -0.188 0.000 1.175 20 A CA 1.398 53.311 52.037 -0.207 0.000 0.628 20 A CB -1.190 17.726 19.000 -0.140 0.000 0.814 20 A HN 0.724 nan 8.150 nan 0.000 0.444 21 W N 1.853 122.940 121.300 -0.355 0.000 2.358 21 W HA -0.235 4.423 4.660 -0.003 0.000 0.303 21 W C 2.462 178.768 176.519 -0.356 0.000 1.208 21 W CA 2.998 60.091 57.345 -0.421 0.000 1.274 21 W CB -0.572 28.503 29.460 -0.642 0.000 1.138 21 W HN 0.407 nan 8.180 nan 0.000 0.515 22 T N -1.029 113.252 114.554 -0.455 0.000 2.788 22 T HA -0.258 4.090 4.350 -0.003 0.000 0.268 22 T C 1.731 176.052 174.700 -0.631 0.000 1.044 22 T CA 1.742 63.419 62.100 -0.706 0.000 1.139 22 T CB -0.452 68.103 68.868 -0.522 0.000 0.867 22 T HN 0.088 nan 8.240 nan 0.000 0.454 23 K N 1.168 121.265 120.400 -0.505 0.000 2.031 23 K HA 0.022 4.340 4.320 -0.003 0.000 0.205 23 K C 2.541 178.940 176.600 -0.334 0.000 1.049 23 K CA 1.482 57.544 56.287 -0.375 0.000 0.939 23 K CB -0.630 31.696 32.500 -0.290 0.000 0.717 23 K HN 0.389 nan 8.250 nan 0.000 0.438 24 Q N 0.039 119.631 119.800 -0.347 0.000 2.079 24 Q HA -0.050 4.288 4.340 -0.003 0.000 0.200 24 Q C 1.977 177.777 176.000 -0.334 0.000 0.974 24 Q CA 1.654 57.288 55.803 -0.281 0.000 0.840 24 Q CB -0.513 28.092 28.738 -0.221 0.000 0.898 24 Q HN 0.175 nan 8.270 nan 0.000 0.430 25 V N -0.242 119.340 119.914 -0.554 0.000 2.515 25 V HA -0.200 3.918 4.120 -0.003 0.000 0.250 25 V C 1.707 177.578 176.094 -0.372 0.000 1.058 25 V CA 2.318 64.306 62.300 -0.520 0.000 1.064 25 V CB -0.456 30.814 31.823 -0.921 0.000 0.675 25 V HN 0.544 nan 8.190 nan 0.000 0.461 26 T N -0.406 113.917 114.554 -0.385 0.000 2.770 26 T HA -0.130 4.218 4.350 -0.003 0.000 0.263 26 T C 2.055 176.645 174.700 -0.184 0.000 1.039 26 T CA 1.773 63.719 62.100 -0.257 0.000 1.142 26 T CB -0.263 68.458 68.868 -0.246 0.000 0.868 26 T HN 0.533 nan 8.240 nan 0.000 0.435 27 S N 1.332 116.921 115.700 -0.185 0.000 2.383 27 S HA -0.110 4.358 4.470 -0.003 0.000 0.229 27 S C 1.943 176.477 174.600 -0.111 0.000 1.030 27 S CA 1.068 59.189 58.200 -0.132 0.000 1.002 27 S CB -0.254 62.869 63.200 -0.127 0.000 0.829 27 S HN 0.591 nan 8.310 nan 0.000 0.467 28 E N 0.654 120.779 120.200 -0.126 0.000 2.442 28 E HA 0.106 4.454 4.350 -0.003 0.000 0.195 28 E C -0.047 176.502 176.600 -0.085 0.000 1.030 28 E CA 0.219 56.562 56.400 -0.094 0.000 0.869 28 E CB 0.170 29.815 29.700 -0.092 0.000 0.857 28 E HN 0.350 nan 8.360 nan 0.000 0.505 29 N N 0.752 119.389 118.700 -0.104 0.000 2.646 29 N HA 0.078 4.816 4.740 -0.003 0.000 0.296 29 N C -2.270 173.182 175.510 -0.096 0.000 1.886 29 N CA -0.665 52.329 53.050 -0.093 0.000 0.855 29 N CB 1.190 39.616 38.487 -0.101 0.000 1.336 29 N HN 0.065 nan 8.380 nan 0.000 0.496 30 P HA -0.094 nan 4.420 nan 0.000 0.225 30 P C 0.519 177.776 177.300 -0.071 0.000 1.148 30 P CA 1.208 64.263 63.100 -0.074 0.000 0.779 30 P CB 0.193 31.856 31.700 -0.060 0.000 0.780 31 D N -1.240 119.113 120.400 -0.079 0.000 2.340 31 D HA 0.009 4.647 4.640 -0.003 0.000 0.220 31 D C 1.459 177.672 176.300 -0.145 0.000 1.039 31 D CA 0.172 54.117 54.000 -0.092 0.000 0.866 31 D CB -0.543 40.211 40.800 -0.076 0.000 0.913 31 D HN 0.250 nan 8.370 nan 0.000 0.523 32 L N -0.873 120.266 121.223 -0.140 0.000 3.284 32 L HA 0.362 4.701 4.340 -0.003 0.000 0.294 32 L C 0.030 176.837 176.870 -0.105 0.000 1.183 32 L CA 0.048 54.786 54.840 -0.169 0.000 1.056 32 L CB 1.106 43.046 42.059 -0.198 0.000 1.513 32 L HN -0.135 nan 8.230 nan 0.000 0.601 33 I N -0.778 119.738 120.570 -0.091 0.000 2.569 33 I HA 0.316 4.484 4.170 -0.003 0.000 0.290 33 I C -0.717 175.362 176.117 -0.062 0.000 1.088 33 I CA -0.230 61.026 61.300 -0.074 0.000 1.047 33 I CB 2.357 40.289 38.000 -0.114 0.000 1.237 33 I HN -0.171 nan 8.210 nan 0.000 0.421 34 S N 4.759 120.444 115.700 -0.025 0.000 2.503 34 S HA 0.563 5.031 4.470 -0.003 0.000 0.301 34 S C -0.610 173.997 174.600 0.012 0.000 1.087 34 S CA -0.686 57.512 58.200 -0.004 0.000 1.042 34 S CB 2.243 65.464 63.200 0.036 0.000 1.043 34 S HN 0.535 nan 8.310 nan 0.000 0.489 35 R N 1.772 122.270 120.500 -0.003 0.000 2.445 35 R HA 0.609 4.947 4.340 -0.003 0.000 0.308 35 R C -0.680 175.672 176.300 0.086 0.000 0.961 35 R CA -0.306 55.804 56.100 0.017 0.000 0.862 35 R CB 0.910 31.161 30.300 -0.082 0.000 1.144 35 R HN 0.796 nan 8.270 nan 0.000 0.447 36 T N 0.266 114.906 114.554 0.144 0.000 2.906 36 T HA 0.734 5.082 4.350 -0.003 0.000 0.295 36 T C -0.670 174.156 174.700 0.211 0.000 1.075 36 T CA -0.936 61.263 62.100 0.164 0.000 1.005 36 T CB 1.904 70.864 68.868 0.152 0.000 1.136 36 T HN 0.569 nan 8.240 nan 0.000 0.498 37 A N 1.593 124.515 122.820 0.169 0.000 2.292 37 A HA 0.690 5.009 4.320 -0.003 0.000 0.319 37 A C 0.924 178.539 177.584 0.051 0.000 1.206 37 A CA -1.132 50.951 52.037 0.076 0.000 0.835 37 A CB -0.126 18.878 19.000 0.006 0.000 1.164 37 A HN 1.152 nan 8.150 nan 0.000 0.505 38 I N -0.067 120.515 120.570 0.020 0.000 3.976 38 I HA 0.603 4.772 4.170 -0.003 0.000 0.337 38 I C 0.550 176.686 176.117 0.032 0.000 1.359 38 I CA 0.224 61.554 61.300 0.051 0.000 1.098 38 I CB 0.028 38.051 38.000 0.037 0.000 1.027 38 I HN 0.742 nan 8.210 nan 0.000 0.394 39 G N 1.003 109.797 108.800 -0.011 0.000 2.337 39 G HA2 0.329 4.287 3.960 -0.003 0.000 0.298 39 G HA3 0.329 4.287 3.960 -0.003 0.000 0.298 39 G C -0.911 173.954 174.900 -0.059 0.000 1.335 39 G CA -0.162 44.924 45.100 -0.023 0.000 0.875 39 G HN 0.248 nan 8.290 nan 0.000 0.579 40 T N -1.775 112.747 114.554 -0.053 0.000 2.918 40 T HA 0.774 5.122 4.350 -0.003 0.000 0.286 40 T C 0.808 175.475 174.700 -0.056 0.000 1.026 40 T CA 0.358 62.418 62.100 -0.066 0.000 1.031 40 T CB 1.520 70.355 68.868 -0.055 0.000 1.046 40 T HN 1.582 nan 8.240 nan 0.000 0.479 41 T N -0.264 114.251 114.554 -0.064 0.000 2.770 41 T HA 0.313 4.661 4.350 -0.003 0.000 0.281 41 T C 0.894 175.611 174.700 0.029 0.000 0.981 41 T CA -0.735 61.350 62.100 -0.026 0.000 0.955 41 T CB 0.158 68.992 68.868 -0.057 0.000 1.060 41 T HN 0.486 nan 8.240 nan 0.000 0.531 42 F N 0.452 120.368 119.950 -0.057 0.000 2.161 42 F HA 0.077 4.603 4.527 -0.003 0.000 0.300 42 F C 1.711 177.491 175.800 -0.033 0.000 1.089 42 F CA 1.391 59.367 58.000 -0.039 0.000 1.282 42 F CB -0.362 38.622 39.000 -0.027 0.000 1.010 42 F HN 0.410 nan 8.300 nan 0.000 0.485 43 L N -0.510 120.722 121.223 0.015 0.000 2.653 43 L HA 0.291 4.629 4.340 -0.003 0.000 0.231 43 L C 1.427 178.257 176.870 -0.067 0.000 1.153 43 L CA 0.508 55.313 54.840 -0.057 0.000 0.933 43 L CB -0.693 41.392 42.059 0.043 0.000 1.175 43 L HN 0.377 nan 8.230 nan 0.000 0.473 44 G N -0.055 108.699 108.800 -0.077 0.000 2.132 44 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.234 44 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.234 44 G C 0.070 174.957 174.900 -0.021 0.000 0.989 44 G CA -0.329 44.736 45.100 -0.059 0.000 0.676 44 G HN 0.380 nan 8.290 nan 0.000 0.522 45 N N 0.298 118.978 118.700 -0.034 0.000 2.493 45 N HA 0.259 4.997 4.740 -0.003 0.000 0.275 45 N C 0.021 175.491 175.510 -0.066 0.000 1.186 45 N CA -0.217 52.828 53.050 -0.008 0.000 0.978 45 N CB 0.453 38.863 38.487 -0.129 0.000 1.184 45 N HN 0.445 nan 8.380 nan 0.000 0.487 46 N N 0.596 119.273 118.700 -0.039 0.000 2.419 46 N HA 0.275 5.013 4.740 -0.003 0.000 0.264 46 N C -0.336 174.898 175.510 -0.460 0.000 1.031 46 N CA -0.289 52.582 53.050 -0.299 0.000 0.951 46 N CB 1.192 39.380 38.487 -0.499 0.000 1.101 46 N HN 0.360 nan 8.380 nan 0.000 0.488 47 I N 3.837 124.215 120.570 -0.321 0.000 2.278 47 I HA 0.088 4.257 4.170 -0.003 0.000 0.296 47 I C -0.442 175.587 176.117 -0.147 0.000 1.121 47 I CA -0.340 60.846 61.300 -0.190 0.000 1.267 47 I CB -0.477 37.462 38.000 -0.101 0.000 1.447 47 I HN 0.375 nan 8.210 nan 0.000 0.509 48 Y N 5.955 126.369 120.300 0.191 0.000 2.309 48 Y HA 0.408 4.956 4.550 -0.003 0.000 0.327 48 Y C 0.004 175.954 175.900 0.084 0.000 1.172 48 Y CA -0.559 57.627 58.100 0.144 0.000 1.280 48 Y CB 0.802 39.371 38.460 0.182 0.000 1.234 48 Y HN 0.392 nan 8.280 nan 0.000 0.512 49 L N 4.143 125.488 121.223 0.203 0.000 2.385 49 L HA 0.571 4.909 4.340 -0.003 0.000 0.273 49 L C -1.549 175.389 176.870 0.113 0.000 0.990 49 L CA -0.621 54.265 54.840 0.077 0.000 0.821 49 L CB 1.275 43.271 42.059 -0.105 0.000 1.279 49 L HN 0.524 nan 8.230 nan 0.000 0.412 50 L N 4.788 126.073 121.223 0.103 0.000 2.287 50 L HA 0.500 4.838 4.340 -0.003 0.000 0.287 50 L C -0.100 176.848 176.870 0.130 0.000 1.022 50 L CA -0.585 54.306 54.840 0.085 0.000 0.814 50 L CB 1.376 43.462 42.059 0.044 0.000 1.217 50 L HN 0.580 nan 8.230 nan 0.000 0.420 51 K N 3.590 124.065 120.400 0.124 0.000 2.263 51 K HA 0.429 4.747 4.320 -0.003 0.000 0.282 51 K C -1.144 175.467 176.600 0.019 0.000 1.089 51 K CA -0.458 55.867 56.287 0.063 0.000 0.907 51 K CB 0.917 33.478 32.500 0.101 0.000 1.148 51 K HN 0.367 nan 8.250 nan 0.000 0.470 52 V N 3.497 123.446 119.914 0.058 0.000 2.370 52 V HA 0.753 4.871 4.120 -0.003 0.000 0.279 52 V C 0.419 176.577 176.094 0.107 0.000 1.029 52 V CA -0.275 62.089 62.300 0.106 0.000 0.870 52 V CB 0.963 32.928 31.823 0.236 0.000 0.984 52 V HN 1.011 nan 8.190 nan 0.000 0.451 53 G N 3.742 112.548 108.800 0.010 0.000 2.347 53 G HA2 0.350 4.308 3.960 -0.003 0.000 0.303 53 G HA3 0.350 4.308 3.960 -0.003 0.000 0.303 53 G C -1.556 173.268 174.900 -0.127 0.000 1.481 53 G CA -1.077 44.006 45.100 -0.028 0.000 0.914 53 G HN 0.631 nan 8.290 nan 0.000 0.638 54 K N 1.870 122.173 120.400 -0.160 0.000 2.338 54 K HA 0.514 4.832 4.320 -0.003 0.000 0.290 54 K C -1.832 174.717 176.600 -0.084 0.000 1.069 54 K CA -1.869 54.308 56.287 -0.184 0.000 0.941 54 K CB 0.582 32.981 32.500 -0.167 0.000 1.023 54 K HN 0.292 nan 8.250 nan 0.000 0.477 55 P HA 0.238 nan 4.420 nan 0.000 0.269 55 P C -0.307 176.982 177.300 -0.020 0.000 1.209 55 P CA -0.207 62.871 63.100 -0.037 0.000 0.776 55 P CB 1.096 32.778 31.700 -0.030 0.000 0.876 56 G N 1.970 110.766 108.800 -0.006 0.000 2.466 56 G HA2 0.489 4.447 3.960 -0.003 0.000 0.291 56 G HA3 0.489 4.447 3.960 -0.003 0.000 0.291 56 G C -3.243 171.663 174.900 0.010 0.000 1.460 56 G CA -0.872 44.229 45.100 0.002 0.000 0.791 56 G HN 0.412 nan 8.290 nan 0.000 0.505 57 P HA 0.295 nan 4.420 nan 0.000 0.280 57 P C 0.058 177.369 177.300 0.019 0.000 1.244 57 P CA -0.192 62.918 63.100 0.018 0.000 0.784 57 P CB 1.022 32.731 31.700 0.014 0.000 0.913 58 N N 1.142 119.858 118.700 0.026 0.000 2.688 58 N HA -0.183 4.556 4.740 -0.003 0.000 0.258 58 N C -0.943 174.582 175.510 0.025 0.000 1.016 58 N CA 0.850 53.917 53.050 0.028 0.000 0.747 58 N CB -0.940 37.559 38.487 0.021 0.000 0.895 58 N HN 0.425 nan 8.380 nan 0.000 0.543 59 K N 0.788 121.204 120.400 0.027 0.000 2.130 59 K HA 0.480 4.798 4.320 -0.003 0.000 0.268 59 K C -2.086 174.529 176.600 0.025 0.000 0.983 59 K CA -1.709 54.587 56.287 0.014 0.000 0.893 59 K CB 0.886 33.383 32.500 -0.006 0.000 1.066 59 K HN 0.148 nan 8.250 nan 0.000 0.450 60 P HA 0.148 nan 4.420 nan 0.000 0.273 60 P C -1.352 175.955 177.300 0.010 0.000 1.250 60 P CA -0.463 62.654 63.100 0.029 0.000 0.793 60 P CB 0.722 32.432 31.700 0.016 0.000 1.011 61 A N 0.452 123.307 122.820 0.059 0.000 2.587 61 A HA 0.741 5.059 4.320 -0.003 0.000 0.293 61 A C -1.251 176.403 177.584 0.117 0.000 1.087 61 A CA -0.612 51.460 52.037 0.059 0.000 0.692 61 A CB 1.012 20.162 19.000 0.250 0.000 1.291 61 A HN 0.402 nan 8.150 nan 0.000 0.407 62 I N 0.879 121.493 120.570 0.073 0.000 2.474 62 I HA 0.410 4.578 4.170 -0.003 0.000 0.294 62 I C -1.188 175.175 176.117 0.410 0.000 1.005 62 I CA -0.380 61.053 61.300 0.221 0.000 1.113 62 I CB 1.882 39.956 38.000 0.124 0.000 1.289 62 I HN 0.690 nan 8.210 nan 0.000 0.436 63 F N 7.490 127.652 119.950 0.353 0.000 2.427 63 F HA 0.623 5.148 4.527 -0.003 0.000 0.346 63 F C -0.393 175.527 175.800 0.200 0.000 1.120 63 F CA -0.534 57.702 58.000 0.393 0.000 1.033 63 F CB 1.347 40.651 39.000 0.507 0.000 1.126 63 F HN 0.378 nan 8.300 nan 0.000 0.462 64 M N 6.757 126.215 119.600 -0.236 0.000 2.327 64 M HA 0.345 4.823 4.480 -0.003 0.000 0.298 64 M C -2.044 174.080 176.300 -0.294 0.000 1.065 64 M CA -0.477 54.703 55.300 -0.199 0.000 0.916 64 M CB 1.563 34.025 32.600 -0.230 0.000 1.630 64 M HN 0.714 nan 8.290 nan 0.000 0.442 65 D N 3.201 123.577 120.400 -0.040 0.000 2.350 65 D HA 0.712 5.350 4.640 -0.003 0.000 0.238 65 D C -1.322 175.029 176.300 0.086 0.000 0.989 65 D CA -0.492 53.562 54.000 0.091 0.000 0.921 65 D CB 1.859 42.919 40.800 0.433 0.000 1.297 65 D HN 0.621 nan 8.370 nan 0.000 0.490 66 c N -0.434 118.207 118.600 0.068 0.000 2.848 66 c HA 0.892 5.460 4.570 -0.003 0.000 0.317 66 c C 1.104 175.110 174.090 -0.140 0.000 1.260 66 c CA 0.040 56.360 56.329 -0.015 0.000 1.656 66 c CB 0.892 43.399 42.510 -0.006 0.000 2.174 66 c HN 1.128 nan 8.230 nan 0.000 0.479 67 G N 0.431 108.996 108.800 -0.391 0.000 2.176 67 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.252 67 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.252 67 G C 0.346 175.169 174.900 -0.128 0.000 1.024 67 G CA 0.459 45.172 45.100 -0.647 0.000 0.755 67 G HN 0.665 nan 8.290 nan 0.000 0.507 68 F N 0.366 120.151 119.950 -0.274 0.000 2.091 68 F HA 0.051 4.576 4.527 -0.003 0.000 0.299 68 F C 1.902 177.621 175.800 -0.134 0.000 1.103 68 F CA 2.016 59.874 58.000 -0.237 0.000 1.228 68 F CB -0.041 38.693 39.000 -0.444 0.000 0.984 68 F HN 0.461 nan 8.300 nan 0.000 0.477 69 H N -1.838 117.356 119.070 0.207 0.000 2.481 69 H HA 0.450 5.004 4.556 -0.003 0.000 0.333 69 H C 0.870 176.386 175.328 0.313 0.000 1.066 69 H CA -0.281 55.900 56.048 0.220 0.000 1.209 69 H CB 1.616 31.499 29.762 0.202 0.000 1.445 69 H HN 0.080 nan 8.280 nan 0.000 0.488 70 A N 3.813 126.921 122.820 0.480 0.000 1.908 70 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 70 A C 2.141 180.135 177.584 0.683 0.000 1.181 70 A CA 1.568 53.983 52.037 0.630 0.000 0.627 70 A CB -0.298 19.079 19.000 0.627 0.000 0.818 70 A HN 0.860 nan 8.150 nan 0.000 0.445 71 R N 0.088 120.794 120.500 0.344 0.000 2.299 71 R HA 0.082 4.420 4.340 -0.003 0.000 0.197 71 R C -0.285 176.106 176.300 0.153 0.000 0.971 71 R CA 0.684 56.834 56.100 0.085 0.000 1.030 71 R CB -0.266 29.868 30.300 -0.277 0.000 0.932 71 R HN 0.478 nan 8.270 nan 0.000 0.477 72 E N 1.117 121.575 120.200 0.430 0.000 2.110 72 E HA -0.012 4.336 4.350 -0.003 0.000 0.300 72 E C -0.300 176.711 176.600 0.685 0.000 1.278 72 E CA -0.502 56.215 56.400 0.529 0.000 1.365 72 E CB 0.027 30.025 29.700 0.498 0.000 1.283 72 E HN 0.343 nan 8.360 nan 0.000 0.490 73 W N 0.503 121.928 121.300 0.209 0.000 2.392 73 W HA -0.128 4.531 4.660 -0.003 0.000 0.279 73 W C 1.782 178.473 176.519 0.287 0.000 1.225 73 W CA 0.042 57.419 57.345 0.053 0.000 1.233 73 W CB -0.401 28.731 29.460 -0.546 0.000 1.122 73 W HN 0.429 nan 8.180 nan 0.000 0.561 74 I N -0.022 120.873 120.570 0.542 0.000 2.493 74 I HA -0.228 3.940 4.170 -0.003 0.000 0.254 74 I C 2.608 179.020 176.117 0.492 0.000 1.160 74 I CA 1.673 63.315 61.300 0.570 0.000 1.445 74 I CB -0.881 37.376 38.000 0.429 0.000 1.086 74 I HN -0.132 nan 8.210 nan 0.000 0.433 75 S N 0.094 116.076 115.700 0.470 0.000 2.343 75 S HA -0.273 4.195 4.470 -0.003 0.000 0.219 75 S C 2.120 176.907 174.600 0.312 0.000 1.033 75 S CA 1.865 60.265 58.200 0.334 0.000 1.014 75 S CB -0.501 62.809 63.200 0.185 0.000 0.915 75 S HN 0.658 nan 8.310 nan 0.000 0.435 76 H N 1.416 120.605 119.070 0.197 0.000 2.353 76 H HA 0.090 4.644 4.556 -0.003 0.000 0.298 76 H C 2.413 177.832 175.328 0.151 0.000 1.103 76 H CA 1.482 57.582 56.048 0.088 0.000 1.293 76 H CB -0.873 28.809 29.762 -0.133 0.000 1.372 76 H HN 0.507 nan 8.280 nan 0.000 0.501 77 A N 0.425 123.500 122.820 0.424 0.000 1.933 77 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 77 A C 2.164 179.955 177.584 0.346 0.000 1.175 77 A CA 1.380 53.629 52.037 0.353 0.000 0.628 77 A CB -0.916 18.342 19.000 0.430 0.000 0.814 77 A HN 0.422 nan 8.150 nan 0.000 0.444 78 F N 0.133 120.227 119.950 0.240 0.000 2.146 78 F HA -0.180 4.345 4.527 -0.003 0.000 0.298 78 F C 2.418 178.374 175.800 0.260 0.000 1.096 78 F CA 1.380 59.514 58.000 0.223 0.000 1.275 78 F CB -0.716 38.363 39.000 0.132 0.000 1.008 78 F HN 0.281 nan 8.300 nan 0.000 0.480 79 c N 0.499 119.139 118.600 0.065 0.000 2.425 79 c HA -0.196 4.372 4.570 -0.003 0.000 0.277 79 c C 2.743 176.883 174.090 0.083 0.000 1.280 79 c CA 1.410 57.729 56.329 -0.016 0.000 1.744 79 c CB -1.227 41.330 42.510 0.079 0.000 1.989 79 c HN 0.569 nan 8.230 nan 0.000 0.491 80 Q N -1.250 118.576 119.800 0.043 0.000 2.079 80 Q HA -0.201 4.137 4.340 -0.003 0.000 0.200 80 Q C 2.268 178.448 176.000 0.300 0.000 0.974 80 Q CA 1.523 57.283 55.803 -0.073 0.000 0.840 80 Q CB -0.290 28.140 28.738 -0.513 0.000 0.898 80 Q HN 0.820 nan 8.270 nan 0.000 0.430 81 W N 0.578 121.928 121.300 0.085 0.000 2.338 81 W HA -0.240 4.419 4.660 -0.003 0.000 0.304 81 W C 1.838 178.296 176.519 -0.103 0.000 1.212 81 W CA 1.241 58.607 57.345 0.035 0.000 1.264 81 W CB -0.408 29.058 29.460 0.009 0.000 1.142 81 W HN 0.172 nan 8.180 nan 0.000 0.512 82 F N 0.911 120.760 119.950 -0.169 0.000 2.134 82 F HA -0.248 4.277 4.527 -0.003 0.000 0.299 82 F C 2.166 177.883 175.800 -0.138 0.000 1.097 82 F CA 2.411 60.244 58.000 -0.279 0.000 1.264 82 F CB -0.809 37.856 39.000 -0.557 0.000 1.001 82 F HN -0.319 nan 8.300 nan 0.000 0.479 83 V N 1.047 121.054 119.914 0.155 0.000 2.343 83 V HA -0.287 3.832 4.120 -0.003 0.000 0.247 83 V C 2.581 178.660 176.094 -0.026 0.000 1.051 83 V CA 2.262 64.643 62.300 0.134 0.000 1.036 83 V CB -0.798 31.274 31.823 0.415 0.000 0.654 83 V HN 0.345 nan 8.190 nan 0.000 0.451 84 R N -0.082 120.388 120.500 -0.050 0.000 2.081 84 R HA -0.168 4.170 4.340 -0.003 0.000 0.235 84 R C 2.323 178.417 176.300 -0.344 0.000 1.131 84 R CA 1.548 57.478 56.100 -0.284 0.000 0.960 84 R CB -0.167 29.634 30.300 -0.832 0.000 0.856 84 R HN 0.463 nan 8.270 nan 0.000 0.436 85 E N 0.512 120.472 120.200 -0.401 0.000 2.085 85 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 85 E C 1.903 178.346 176.600 -0.261 0.000 0.994 85 E CA 1.388 57.596 56.400 -0.320 0.000 0.801 85 E CB -0.353 29.186 29.700 -0.268 0.000 0.743 85 E HN 0.481 nan 8.360 nan 0.000 0.453 86 A N 1.272 123.875 122.820 -0.361 0.000 1.865 86 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 86 A C 2.583 180.124 177.584 -0.073 0.000 1.191 86 A CA 2.494 54.382 52.037 -0.249 0.000 0.623 86 A CB -0.944 17.859 19.000 -0.328 0.000 0.826 86 A HN 0.220 nan 8.150 nan 0.000 0.444 87 V N -2.314 117.549 119.914 -0.087 0.000 2.548 87 V HA -0.090 4.028 4.120 -0.003 0.000 0.249 87 V C 2.229 178.332 176.094 0.015 0.000 1.055 87 V CA 1.751 64.033 62.300 -0.030 0.000 1.065 87 V CB -0.855 30.935 31.823 -0.056 0.000 0.681 87 V HN 0.436 nan 8.190 nan 0.000 0.462 88 L N 1.351 122.550 121.223 -0.041 0.000 2.179 88 L HA -0.019 4.319 4.340 -0.003 0.000 0.208 88 L C 2.734 179.643 176.870 0.064 0.000 1.096 88 L CA 1.806 56.632 54.840 -0.023 0.000 0.779 88 L CB -0.611 41.374 42.059 -0.124 0.000 0.922 88 L HN 0.627 nan 8.230 nan 0.000 0.443 89 T N -4.513 110.074 114.554 0.056 0.000 3.060 89 T HA -0.058 4.290 4.350 -0.003 0.000 0.249 89 T C 0.577 175.356 174.700 0.131 0.000 1.079 89 T CA -0.307 61.857 62.100 0.106 0.000 1.013 89 T CB -0.372 68.508 68.868 0.019 0.000 0.975 89 T HN 0.099 nan 8.240 nan 0.000 0.518 90 Y N 2.514 122.828 120.300 0.022 0.000 2.721 90 Y HA 0.359 4.907 4.550 -0.003 0.000 0.329 90 Y C 1.464 177.289 175.900 -0.126 0.000 1.211 90 Y CA 0.904 58.982 58.100 -0.036 0.000 1.512 90 Y CB -0.189 38.249 38.460 -0.036 0.000 1.249 90 Y HN 0.415 nan 8.280 nan 0.000 0.549 91 G N 3.648 111.839 108.800 -1.015 0.000 2.217 91 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.246 91 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.246 91 G C 0.423 174.822 174.900 -0.834 0.000 0.990 91 G CA 0.631 45.145 45.100 -0.977 0.000 0.627 91 G HN 0.711 nan 8.290 nan 0.000 0.522 92 Y N -0.102 120.057 120.300 -0.234 0.000 2.594 92 Y HA 0.436 4.984 4.550 -0.003 0.000 0.283 92 Y C 1.356 177.166 175.900 -0.149 0.000 1.140 92 Y CA 0.375 58.382 58.100 -0.155 0.000 1.261 92 Y CB 0.502 38.898 38.460 -0.107 0.000 1.358 92 Y HN 0.177 nan 8.280 nan 0.000 0.513 93 E N 1.556 121.752 120.200 -0.006 0.000 2.167 93 E HA 0.099 4.447 4.350 -0.003 0.000 0.284 93 E C 0.817 177.318 176.600 -0.164 0.000 1.016 93 E CA 0.280 56.645 56.400 -0.058 0.000 0.817 93 E CB 1.597 31.286 29.700 -0.018 0.000 1.080 93 E HN 0.356 nan 8.360 nan 0.000 0.397 94 S N 4.925 120.495 115.700 -0.216 0.000 2.382 94 S HA -0.195 4.273 4.470 -0.003 0.000 0.228 94 S C 1.507 175.867 174.600 -0.400 0.000 1.027 94 S CA 0.973 58.985 58.200 -0.314 0.000 0.991 94 S CB -0.343 62.646 63.200 -0.352 0.000 0.823 94 S HN 0.623 nan 8.310 nan 0.000 0.469 95 H N 0.577 119.443 119.070 -0.339 0.000 2.299 95 H HA 0.057 4.611 4.556 -0.002 0.000 0.302 95 H C 2.204 176.852 175.328 -1.134 0.000 1.078 95 H CA 1.903 57.535 56.048 -0.694 0.000 1.323 95 H CB -0.571 28.852 29.762 -0.566 0.000 1.381 95 H HN 0.482 nan 8.280 nan 0.000 0.498 96 M N 0.778 120.076 119.600 -0.503 0.000 2.213 96 M HA -0.108 4.370 4.480 -0.003 0.000 0.263 96 M C 2.010 178.286 176.300 -0.040 0.000 1.062 96 M CA 1.402 56.564 55.300 -0.230 0.000 1.105 96 M CB -0.408 32.178 32.600 -0.024 0.000 1.385 96 M HN 0.041 nan 8.290 nan 0.000 0.417 97 T N 0.057 114.519 114.554 -0.153 0.000 2.708 97 T HA -0.177 4.171 4.350 -0.003 0.000 0.266 97 T C 1.691 176.395 174.700 0.006 0.000 1.037 97 T CA 1.737 63.738 62.100 -0.164 0.000 1.146 97 T CB -0.327 68.288 68.868 -0.422 0.000 0.865 97 T HN 0.597 nan 8.240 nan 0.000 0.435 98 E N 0.411 120.557 120.200 -0.090 0.000 2.077 98 E HA -0.119 4.229 4.350 -0.003 0.000 0.193 98 E C 1.905 178.643 176.600 0.231 0.000 0.989 98 E CA 1.021 57.437 56.400 0.027 0.000 0.800 98 E CB -0.260 29.428 29.700 -0.020 0.000 0.746 98 E HN 0.633 nan 8.360 nan 0.000 0.452 99 F N 0.056 120.092 119.950 0.144 0.000 2.069 99 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 99 F C 2.292 178.157 175.800 0.108 0.000 1.113 99 F CA 0.038 58.126 58.000 0.147 0.000 1.214 99 F CB -0.114 39.073 39.000 0.312 0.000 0.978 99 F HN 0.156 nan 8.300 nan 0.000 0.474 100 L N 0.211 121.675 121.223 0.401 0.000 2.217 100 L HA -0.144 4.194 4.340 -0.003 0.000 0.211 100 L C 1.845 178.804 176.870 0.148 0.000 1.107 100 L CA 1.278 56.270 54.840 0.254 0.000 0.783 100 L CB -1.291 40.913 42.059 0.242 0.000 0.919 100 L HN 0.046 nan 8.230 nan 0.000 0.442 101 N N -0.307 118.520 118.700 0.210 0.000 2.171 101 N HA -0.114 4.625 4.740 -0.003 0.000 0.184 101 N C 1.708 177.263 175.510 0.075 0.000 1.021 101 N CA 1.040 54.173 53.050 0.138 0.000 0.854 101 N CB 0.031 38.604 38.487 0.143 0.000 0.994 101 N HN 0.359 nan 8.380 nan 0.000 0.426 102 K N -0.277 120.173 120.400 0.084 0.000 2.211 102 K HA 0.097 4.415 4.320 -0.003 0.000 0.201 102 K C 0.168 176.767 176.600 -0.001 0.000 1.052 102 K CA 0.473 56.788 56.287 0.046 0.000 0.973 102 K CB 0.219 32.759 32.500 0.066 0.000 0.766 102 K HN 0.109 nan 8.250 nan 0.000 0.466 103 L N -2.344 118.857 121.223 -0.037 0.000 2.322 103 L HA 0.570 4.909 4.340 -0.003 0.000 0.252 103 L C -1.387 175.369 176.870 -0.189 0.000 1.055 103 L CA -1.085 53.678 54.840 -0.129 0.000 0.849 103 L CB 1.078 43.008 42.059 -0.214 0.000 1.446 103 L HN -0.273 nan 8.230 nan 0.000 0.416 104 D N 0.534 120.789 120.400 -0.241 0.000 2.192 104 D HA 0.461 5.100 4.640 -0.003 0.000 0.246 104 D C -1.215 174.865 176.300 -0.367 0.000 1.042 104 D CA 0.291 54.122 54.000 -0.281 0.000 0.847 104 D CB 1.730 42.309 40.800 -0.367 0.000 1.186 104 D HN 0.389 nan 8.370 nan 0.000 0.461 105 F N 1.449 121.359 119.950 -0.066 0.000 2.391 105 F HA 0.229 4.754 4.527 -0.003 0.000 0.359 105 F C 0.283 176.016 175.800 -0.112 0.000 1.122 105 F CA -0.760 57.236 58.000 -0.007 0.000 1.120 105 F CB 0.630 39.737 39.000 0.177 0.000 1.142 105 F HN 0.195 nan 8.300 nan 0.000 0.483 106 Y N 3.159 123.576 120.300 0.194 0.000 2.452 106 Y HA 0.406 4.955 4.550 -0.003 0.000 0.348 106 Y C -0.144 175.611 175.900 -0.243 0.000 0.985 106 Y CA -0.734 57.376 58.100 0.018 0.000 1.214 106 Y CB 0.743 39.271 38.460 0.114 0.000 1.136 106 Y HN 0.181 nan 8.280 nan 0.000 0.523 107 V N 6.397 126.307 119.914 -0.006 0.000 2.347 107 V HA 0.223 4.341 4.120 -0.003 0.000 0.280 107 V C -0.275 175.769 176.094 -0.083 0.000 1.021 107 V CA -0.864 61.377 62.300 -0.098 0.000 0.847 107 V CB 1.610 33.453 31.823 0.034 0.000 0.990 107 V HN 0.614 nan 8.190 nan 0.000 0.444 108 L N 8.637 129.761 121.223 -0.164 0.000 2.297 108 L HA 0.441 4.779 4.340 -0.003 0.000 0.277 108 L C -1.256 175.657 176.870 0.072 0.000 1.040 108 L CA -1.790 53.038 54.840 -0.021 0.000 0.867 108 L CB 2.206 44.261 42.059 -0.007 0.000 1.244 108 L HN 0.440 nan 8.230 nan 0.000 0.433 109 P HA -0.071 nan 4.420 nan 0.000 0.217 109 P C -0.021 177.360 177.300 0.136 0.000 1.151 109 P CA 0.817 64.036 63.100 0.199 0.000 0.828 109 P CB 0.488 32.404 31.700 0.360 0.000 0.788 110 V N 0.661 120.673 119.914 0.163 0.000 2.567 110 V HA 0.114 4.232 4.120 -0.003 0.000 0.298 110 V C 0.967 177.042 176.094 -0.033 0.000 1.047 110 V CA -0.440 61.876 62.300 0.027 0.000 0.880 110 V CB 1.836 33.715 31.823 0.094 0.000 1.009 110 V HN -0.148 nan 8.190 nan 0.000 0.429 111 L N 3.923 125.104 121.223 -0.070 0.000 2.084 111 L HA 0.310 4.648 4.340 -0.003 0.000 0.202 111 L C 1.355 178.131 176.870 -0.156 0.000 1.074 111 L CA 1.750 56.521 54.840 -0.115 0.000 0.757 111 L CB -0.128 41.800 42.059 -0.217 0.000 0.918 111 L HN 0.723 nan 8.230 nan 0.000 0.444 112 N N 0.247 118.878 118.700 -0.115 0.000 3.188 112 N HA 0.112 4.851 4.740 -0.003 0.000 0.279 112 N C 0.902 176.427 175.510 0.024 0.000 1.213 112 N CA 0.181 53.212 53.050 -0.031 0.000 1.138 112 N CB -0.312 38.208 38.487 0.056 0.000 1.417 112 N HN 0.389 nan 8.380 nan 0.000 0.526 113 I N 0.087 120.566 120.570 -0.153 0.000 2.252 113 I HA -0.198 3.970 4.170 -0.003 0.000 0.245 113 I C 1.243 177.300 176.117 -0.101 0.000 1.102 113 I CA 0.743 61.850 61.300 -0.321 0.000 1.385 113 I CB 0.056 37.522 38.000 -0.889 0.000 1.064 113 I HN 0.267 nan 8.210 nan 0.000 0.414 114 D N 1.053 121.426 120.400 -0.044 0.000 2.117 114 D HA -0.148 4.490 4.640 -0.003 0.000 0.197 114 D C 2.235 178.627 176.300 0.154 0.000 0.987 114 D CA 1.671 55.698 54.000 0.045 0.000 0.829 114 D CB -0.645 40.194 40.800 0.065 0.000 0.961 114 D HN 0.394 nan 8.370 nan 0.000 0.460 115 G N -0.510 108.438 108.800 0.247 0.000 2.408 115 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.217 115 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.217 115 G C 1.585 176.792 174.900 0.513 0.000 1.150 115 G CA 0.432 45.796 45.100 0.439 0.000 0.776 115 G HN 0.246 nan 8.290 nan 0.000 0.542 116 Y N 1.373 121.866 120.300 0.322 0.000 2.181 116 Y HA -0.055 4.493 4.550 -0.003 0.000 0.288 116 Y C 2.582 178.707 175.900 0.374 0.000 1.146 116 Y CA 1.097 59.409 58.100 0.354 0.000 1.164 116 Y CB -0.234 38.377 38.460 0.252 0.000 0.982 116 Y HN 0.181 nan 8.280 nan 0.000 0.515 117 I N -1.235 119.472 120.570 0.227 0.000 2.264 117 I HA -0.363 3.806 4.170 -0.003 0.000 0.248 117 I C 2.010 178.251 176.117 0.206 0.000 1.111 117 I CA 1.660 63.048 61.300 0.146 0.000 1.382 117 I CB -0.578 37.502 38.000 0.135 0.000 1.060 117 I HN 0.213 nan 8.210 nan 0.000 0.418 118 Y N 1.822 122.174 120.300 0.087 0.000 2.293 118 Y HA -0.263 4.285 4.550 -0.003 0.000 0.291 118 Y C 2.882 178.844 175.900 0.104 0.000 1.137 118 Y CA 1.915 60.022 58.100 0.011 0.000 1.202 118 Y CB -0.402 37.933 38.460 -0.208 0.000 0.990 118 Y HN 0.300 nan 8.280 nan 0.000 0.537 119 T N -4.233 110.502 114.554 0.301 0.000 3.035 119 T HA -0.183 4.165 4.350 -0.003 0.000 0.268 119 T C 1.491 176.306 174.700 0.191 0.000 1.109 119 T CA 1.041 63.304 62.100 0.271 0.000 1.119 119 T CB -0.645 68.515 68.868 0.487 0.000 0.900 119 T HN 0.432 nan 8.240 nan 0.000 0.503 120 W N 2.132 123.450 121.300 0.029 0.000 2.576 120 W HA 0.157 4.815 4.660 -0.003 0.000 0.275 120 W C 2.810 179.304 176.519 -0.041 0.000 1.241 120 W CA 1.066 58.412 57.345 0.002 0.000 1.328 120 W CB -0.063 29.299 29.460 -0.163 0.000 1.092 120 W HN 0.448 nan 8.180 nan 0.000 0.586 121 T N -4.141 110.465 114.554 0.086 0.000 3.023 121 T HA 0.174 4.523 4.350 -0.003 0.000 0.249 121 T C 1.592 176.184 174.700 -0.180 0.000 1.050 121 T CA 0.617 62.703 62.100 -0.024 0.000 1.088 121 T CB 0.237 69.088 68.868 -0.029 0.000 0.946 121 T HN -0.225 nan 8.240 nan 0.000 0.480 122 K N 0.186 120.353 120.400 -0.388 0.000 2.735 122 K HA 0.306 4.625 4.320 -0.003 0.000 0.197 122 K C -0.211 176.169 176.600 -0.367 0.000 1.468 122 K CA 0.134 56.112 56.287 -0.515 0.000 1.109 122 K CB 0.466 32.322 32.500 -1.074 0.000 1.732 122 K HN 0.225 nan 8.250 nan 0.000 0.541 123 N N 1.163 119.647 118.700 -0.359 0.000 2.558 123 N HA 0.105 4.843 4.740 -0.003 0.000 0.285 123 N C 0.210 175.752 175.510 0.053 0.000 1.112 123 N CA 0.070 53.090 53.050 -0.050 0.000 0.857 123 N CB 1.733 40.321 38.487 0.168 0.000 1.376 123 N HN -0.159 nan 8.380 nan 0.000 0.526 124 R N 3.134 123.609 120.500 -0.042 0.000 2.193 124 R HA 0.141 4.479 4.340 -0.003 0.000 0.229 124 R C 0.984 177.218 176.300 -0.110 0.000 1.110 124 R CA 1.571 57.581 56.100 -0.148 0.000 0.988 124 R CB 0.045 30.170 30.300 -0.291 0.000 0.871 124 R HN 0.548 nan 8.270 nan 0.000 0.458 125 M N -0.562 119.043 119.600 0.009 0.000 2.419 125 M HA 0.087 4.565 4.480 -0.003 0.000 0.252 125 M C -0.372 175.963 176.300 0.058 0.000 1.143 125 M CA -0.326 54.966 55.300 -0.013 0.000 0.985 125 M CB -0.465 32.140 32.600 0.008 0.000 1.489 125 M HN 0.190 nan 8.290 nan 0.000 0.484 126 W N 1.993 123.316 121.300 0.038 0.000 2.170 126 W HA -0.024 4.634 4.660 -0.003 0.000 0.342 126 W C 1.045 177.596 176.519 0.053 0.000 1.294 126 W CA 0.791 58.197 57.345 0.101 0.000 1.246 126 W CB 0.741 30.366 29.460 0.275 0.000 1.156 126 W HN 0.319 nan 8.180 nan 0.000 0.572 127 R N 2.678 122.772 120.500 -0.677 0.000 2.302 127 R HA 0.099 4.438 4.340 -0.003 0.000 0.187 127 R C 0.483 176.642 176.300 -0.234 0.000 0.904 127 R CA 0.129 55.996 56.100 -0.388 0.000 1.105 127 R CB 0.200 30.216 30.300 -0.472 0.000 1.239 127 R HN 0.316 nan 8.270 nan 0.000 0.620 128 K N 0.963 121.002 120.400 -0.601 0.000 2.318 128 K HA 0.122 4.440 4.320 -0.003 0.000 0.243 128 K C 0.326 177.100 176.600 0.290 0.000 1.047 128 K CA 0.193 56.417 56.287 -0.105 0.000 0.937 128 K CB 0.625 33.022 32.500 -0.171 0.000 1.225 128 K HN 0.172 nan 8.250 nan 0.000 0.506 129 T N -0.951 113.756 114.554 0.255 0.000 2.715 129 T HA 0.146 4.494 4.350 -0.003 0.000 0.320 129 T C 0.759 175.649 174.700 0.317 0.000 1.046 129 T CA -0.356 61.889 62.100 0.241 0.000 0.983 129 T CB 0.446 69.362 68.868 0.081 0.000 1.183 129 T HN 0.349 nan 8.240 nan 0.000 0.522 130 R N 0.531 121.094 120.500 0.106 0.000 2.662 130 R HA 0.266 4.604 4.340 -0.003 0.000 0.396 130 R C 0.449 176.647 176.300 -0.170 0.000 1.096 130 R CA -0.252 55.824 56.100 -0.040 0.000 1.081 130 R CB -0.175 30.055 30.300 -0.117 0.000 1.382 130 R HN 0.854 nan 8.270 nan 0.000 0.580 131 S N 0.210 115.682 115.700 -0.380 0.000 2.592 131 S HA 0.219 4.687 4.470 -0.003 0.000 0.271 131 S C 0.738 174.966 174.600 -0.620 0.000 1.326 131 S CA -0.485 57.037 58.200 -1.131 0.000 1.024 131 S CB 1.254 63.818 63.200 -1.061 0.000 0.921 131 S HN 0.267 nan 8.310 nan 0.000 0.527 132 T N 0.697 114.872 114.554 -0.632 0.000 2.868 132 T HA 0.395 4.743 4.350 -0.003 0.000 0.292 132 T C -0.399 174.225 174.700 -0.127 0.000 1.028 132 T CA -0.884 61.106 62.100 -0.183 0.000 1.059 132 T CB 0.065 68.942 68.868 0.016 0.000 0.991 132 T HN 0.686 nan 8.240 nan 0.000 0.531 133 N N 0.492 119.162 118.700 -0.051 0.000 2.296 133 N HA 0.496 5.235 4.740 -0.003 0.000 0.294 133 N C -0.603 174.902 175.510 -0.007 0.000 1.033 133 N CA -0.560 52.478 53.050 -0.020 0.000 0.839 133 N CB 2.087 40.545 38.487 -0.049 0.000 1.395 133 N HN 0.990 nan 8.380 nan 0.000 0.479 134 A N 0.470 123.298 122.820 0.013 0.000 2.511 134 A HA 0.467 4.785 4.320 -0.003 0.000 0.242 134 A C 1.333 178.918 177.584 0.001 0.000 1.069 134 A CA 0.970 53.016 52.037 0.015 0.000 0.763 134 A CB -0.431 18.585 19.000 0.026 0.000 1.001 134 A HN 0.993 nan 8.150 nan 0.000 0.498 135 G N 0.708 109.508 108.800 0.000 0.000 2.176 135 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.253 135 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.253 135 G C 0.451 175.341 174.900 -0.017 0.000 0.979 135 G CA 1.014 46.110 45.100 -0.006 0.000 0.641 135 G HN 1.934 nan 8.290 nan 0.000 0.530 136 T N -1.605 112.936 114.554 -0.023 0.000 2.843 136 T HA 0.590 4.939 4.350 -0.003 0.000 0.302 136 T C 1.432 176.118 174.700 -0.023 0.000 1.232 136 T CA 1.161 63.242 62.100 -0.031 0.000 1.009 136 T CB 1.226 70.058 68.868 -0.059 0.000 1.254 136 T HN 0.791 nan 8.240 nan 0.000 0.504 137 T N -0.529 114.014 114.554 -0.018 0.000 3.081 137 T HA 0.174 4.523 4.350 -0.003 0.000 0.255 137 T C 1.067 175.760 174.700 -0.011 0.000 1.113 137 T CA 0.005 62.099 62.100 -0.010 0.000 1.082 137 T CB -0.800 68.066 68.868 -0.002 0.000 0.939 137 T HN 0.562 nan 8.240 nan 0.000 0.506 138 c N 2.759 121.346 118.600 -0.021 0.000 2.662 138 c HA 0.442 5.010 4.570 -0.003 0.000 0.420 138 c C 0.553 174.641 174.090 -0.002 0.000 1.314 138 c CA -1.013 55.311 56.329 -0.008 0.000 1.963 138 c CB -0.911 41.570 42.510 -0.048 0.000 2.686 138 c HN 0.473 nan 8.230 nan 0.000 0.609 139 I N 2.852 123.463 120.570 0.069 0.000 2.441 139 I HA 0.665 4.833 4.170 -0.003 0.000 0.295 139 I C 0.592 176.839 176.117 0.217 0.000 0.994 139 I CA 0.678 62.022 61.300 0.072 0.000 1.144 139 I CB 0.594 38.574 38.000 -0.033 0.000 1.314 139 I HN 1.028 nan 8.210 nan 0.000 0.445 140 G N 4.233 113.112 108.800 0.132 0.000 2.697 140 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.686 140 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.686 140 G C -0.732 174.299 174.900 0.218 0.000 1.179 140 G CA -0.959 44.263 45.100 0.203 0.000 0.765 140 G HN 0.635 nan 8.290 nan 0.000 0.649 141 T N 1.205 115.862 114.554 0.172 0.000 2.887 141 T HA 0.530 4.878 4.350 -0.003 0.000 0.288 141 T C -0.517 174.251 174.700 0.113 0.000 1.021 141 T CA -0.387 61.811 62.100 0.164 0.000 1.000 141 T CB 1.843 70.725 68.868 0.025 0.000 1.034 141 T HN 0.730 nan 8.240 nan 0.000 0.467 142 D N 3.497 123.965 120.400 0.113 0.000 2.338 142 D HA 0.159 4.797 4.640 -0.003 0.000 0.255 142 D C -1.165 175.274 176.300 0.231 0.000 1.237 142 D CA -2.196 51.914 54.000 0.183 0.000 0.883 142 D CB 1.350 42.253 40.800 0.172 0.000 1.087 142 D HN 0.101 nan 8.370 nan 0.000 0.485 143 P HA -0.131 nan 4.420 nan 0.000 0.220 143 P C 0.698 178.326 177.300 0.547 0.000 1.148 143 P CA 0.673 63.918 63.100 0.241 0.000 0.803 143 P CB 0.383 32.094 31.700 0.018 0.000 0.782 144 N N -0.377 118.685 118.700 0.602 0.000 2.313 144 N HA 0.016 4.754 4.740 -0.003 0.000 0.207 144 N C 0.878 176.630 175.510 0.403 0.000 1.141 144 N CA 0.092 53.475 53.050 0.554 0.000 0.830 144 N CB -0.227 38.501 38.487 0.400 0.000 1.008 144 N HN -0.114 nan 8.380 nan 0.000 0.481 145 R N -0.884 119.828 120.500 0.355 0.000 2.535 145 R HA 0.228 4.566 4.340 -0.003 0.000 0.323 145 R C 0.398 176.874 176.300 0.293 0.000 0.979 145 R CA -0.073 56.172 56.100 0.242 0.000 1.120 145 R CB -0.305 30.062 30.300 0.112 0.000 1.306 145 R HN 0.262 nan 8.270 nan 0.000 0.540 146 N N 0.038 118.944 118.700 0.344 0.000 2.203 146 N HA 0.108 4.846 4.740 -0.003 0.000 0.207 146 N C -0.666 174.826 175.510 -0.030 0.000 1.130 146 N CA -0.025 53.135 53.050 0.183 0.000 0.861 146 N CB 0.443 38.914 38.487 -0.028 0.000 1.005 146 N HN -0.110 nan 8.380 nan 0.000 0.507 147 F N 0.709 120.723 119.950 0.107 0.000 2.403 147 F HA 0.191 4.716 4.527 -0.003 0.000 0.326 147 F C 0.879 176.694 175.800 0.025 0.000 1.081 147 F CA -0.891 57.059 58.000 -0.083 0.000 1.041 147 F CB 0.780 39.731 39.000 -0.082 0.000 1.234 147 F HN -0.145 nan 8.300 nan 0.000 0.503 148 D N 1.991 122.423 120.400 0.054 0.000 2.671 148 D HA 0.382 5.020 4.640 -0.003 0.000 0.228 148 D C -0.876 175.610 176.300 0.309 0.000 1.102 148 D CA 0.280 54.364 54.000 0.141 0.000 1.044 148 D CB -0.401 40.446 40.800 0.078 0.000 1.113 148 D HN 0.539 nan 8.370 nan 0.000 0.480 149 A N 1.222 124.185 122.820 0.237 0.000 2.745 149 A HA 0.584 4.902 4.320 -0.003 0.000 0.301 149 A C 0.970 178.324 177.584 -0.385 0.000 1.188 149 A CA -0.327 51.712 52.037 0.004 0.000 0.746 149 A CB 0.554 19.733 19.000 0.299 0.000 1.207 149 A HN 0.434 nan 8.150 nan 0.000 0.432 150 G N 0.916 109.339 108.800 -0.629 0.000 2.341 150 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.292 150 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.292 150 G C 0.261 175.111 174.900 -0.082 0.000 1.021 150 G CA 0.613 45.440 45.100 -0.454 0.000 0.905 150 G HN 1.723 nan 8.290 nan 0.000 0.508 151 W N -1.015 120.206 121.300 -0.132 0.000 2.476 151 W HA 0.273 4.931 4.660 -0.003 0.000 0.338 151 W C 1.313 177.806 176.519 -0.042 0.000 1.328 151 W CA 0.690 57.999 57.345 -0.059 0.000 1.300 151 W CB -0.180 29.245 29.460 -0.058 0.000 1.252 151 W HN 0.956 nan 8.180 nan 0.000 0.568 152 c N 4.672 122.799 118.600 -0.788 0.000 4.326 152 c HA -0.323 4.245 4.570 -0.003 0.000 0.284 152 c C 2.177 176.027 174.090 -0.400 0.000 1.419 152 c CA 2.141 57.973 56.329 -0.828 0.000 1.920 152 c CB -2.517 39.075 42.510 -1.531 0.000 1.306 152 c HN 0.941 nan 8.230 nan 0.000 0.786 153 T N -4.228 110.194 114.554 -0.219 0.000 3.035 153 T HA 0.287 4.635 4.350 -0.003 0.000 0.259 153 T C 0.604 175.262 174.700 -0.071 0.000 1.078 153 T CA 1.513 63.545 62.100 -0.112 0.000 1.132 153 T CB 0.353 69.192 68.868 -0.048 0.000 0.900 153 T HN 0.932 nan 8.240 nan 0.000 0.480 154 T N -0.976 113.541 114.554 -0.061 0.000 3.012 154 T HA 0.481 4.829 4.350 -0.003 0.000 0.330 154 T C 0.535 175.218 174.700 -0.028 0.000 1.321 154 T CA 0.373 62.451 62.100 -0.036 0.000 1.067 154 T CB 0.902 69.760 68.868 -0.017 0.000 1.235 154 T HN 0.892 nan 8.240 nan 0.000 0.479 155 G N 1.693 110.475 108.800 -0.031 0.000 2.168 155 G HA2 0.135 4.094 3.960 -0.003 0.000 0.257 155 G HA3 0.135 4.094 3.960 -0.003 0.000 0.257 155 G C 0.233 175.114 174.900 -0.033 0.000 0.997 155 G CA 0.405 45.491 45.100 -0.024 0.000 0.708 155 G HN 1.432 nan 8.290 nan 0.000 0.520 156 A N -1.202 121.580 122.820 -0.064 0.000 2.469 156 A HA 0.927 5.246 4.320 -0.003 0.000 0.299 156 A C -0.018 177.516 177.584 -0.084 0.000 1.098 156 A CA 0.521 52.509 52.037 -0.081 0.000 0.737 156 A CB 1.808 20.718 19.000 -0.150 0.000 1.312 156 A HN 1.534 nan 8.150 nan 0.000 0.414 157 S N -0.721 114.955 115.700 -0.040 0.000 2.537 157 S HA 0.526 4.994 4.470 -0.003 0.000 0.301 157 S C 0.953 175.601 174.600 0.080 0.000 1.092 157 S CA 0.297 58.500 58.200 0.005 0.000 1.048 157 S CB 1.085 64.304 63.200 0.031 0.000 1.053 157 S HN 1.358 nan 8.310 nan 0.000 0.501 158 T N -0.023 114.572 114.554 0.068 0.000 3.144 158 T HA 0.199 4.548 4.350 -0.003 0.000 0.249 158 T C 0.049 174.873 174.700 0.207 0.000 1.089 158 T CA -0.188 62.012 62.100 0.168 0.000 0.989 158 T CB -0.183 68.714 68.868 0.049 0.000 0.992 158 T HN 0.472 nan 8.240 nan 0.000 0.540 159 D N 2.523 122.960 120.400 0.062 0.000 2.280 159 D HA 0.261 4.899 4.640 -0.003 0.000 0.236 159 D C -1.582 174.401 176.300 -0.529 0.000 1.082 159 D CA -2.477 51.417 54.000 -0.176 0.000 0.834 159 D CB 2.370 43.110 40.800 -0.099 0.000 1.100 159 D HN -0.026 nan 8.370 nan 0.000 0.486 160 P HA -0.082 nan 4.420 nan 0.000 0.223 160 P C 1.062 178.113 177.300 -0.415 0.000 1.144 160 P CA 0.570 62.981 63.100 -1.149 0.000 0.783 160 P CB 0.156 31.393 31.700 -0.771 0.000 0.771 161 c N -0.797 117.649 118.600 -0.258 0.000 2.626 161 c HA 0.164 4.732 4.570 -0.003 0.000 0.266 161 c C 0.792 174.831 174.090 -0.086 0.000 1.317 161 c CA -0.105 56.154 56.329 -0.118 0.000 1.716 161 c CB -1.425 41.034 42.510 -0.084 0.000 1.819 161 c HN 0.195 nan 8.230 nan 0.000 0.578 162 D N 0.577 120.921 120.400 -0.092 0.000 2.229 162 D HA 0.149 4.787 4.640 -0.003 0.000 0.249 162 D C 0.977 177.247 176.300 -0.051 0.000 1.027 162 D CA -0.352 53.614 54.000 -0.057 0.000 0.923 162 D CB 0.583 41.364 40.800 -0.033 0.000 1.174 162 D HN 0.083 nan 8.370 nan 0.000 0.443 163 E N -0.196 119.951 120.200 -0.088 0.000 2.338 163 E HA -0.072 4.277 4.350 -0.003 0.000 0.197 163 E C 0.928 177.482 176.600 -0.077 0.000 1.007 163 E CA 0.895 57.210 56.400 -0.141 0.000 0.849 163 E CB 0.025 29.625 29.700 -0.167 0.000 0.774 163 E HN 0.518 nan 8.360 nan 0.000 0.506 164 T N -2.046 112.496 114.554 -0.019 0.000 3.248 164 T HA 0.051 4.399 4.350 -0.003 0.000 0.271 164 T C 0.250 174.996 174.700 0.077 0.000 1.005 164 T CA -0.686 61.426 62.100 0.020 0.000 0.902 164 T CB -0.648 68.212 68.868 -0.013 0.000 1.102 164 T HN -0.080 nan 8.240 nan 0.000 0.548 165 Y N 2.494 122.772 120.300 -0.038 0.000 2.721 165 Y HA 0.178 4.726 4.550 -0.003 0.000 0.329 165 Y C 1.559 177.469 175.900 0.017 0.000 1.211 165 Y CA -1.544 56.542 58.100 -0.023 0.000 1.512 165 Y CB 0.216 38.666 38.460 -0.016 0.000 1.249 165 Y HN 0.557 nan 8.280 nan 0.000 0.549 166 c N 4.199 122.566 118.600 -0.388 0.000 2.626 166 c HA 0.646 5.214 4.570 -0.003 0.000 0.266 166 c C 1.073 174.978 174.090 -0.309 0.000 1.317 166 c CA 0.023 56.160 56.329 -0.320 0.000 1.716 166 c CB -1.578 40.638 42.510 -0.490 0.000 1.819 166 c HN 1.413 nan 8.230 nan 0.000 0.578 167 G N 0.951 109.035 108.800 -1.193 0.000 2.712 167 G HA2 -0.018 3.940 3.960 -0.003 0.000 0.683 167 G HA3 -0.018 3.940 3.960 -0.003 0.000 0.683 167 G C 0.489 175.264 174.900 -0.209 0.000 1.320 167 G CA 0.275 44.928 45.100 -0.744 0.000 0.847 167 G HN 1.193 nan 8.290 nan 0.000 0.553 168 S N -0.612 115.099 115.700 0.017 0.000 2.453 168 S HA 0.547 5.015 4.470 -0.003 0.000 0.231 168 S C 1.141 175.779 174.600 0.064 0.000 1.005 168 S CA 1.864 60.146 58.200 0.138 0.000 0.949 168 S CB 0.075 63.329 63.200 0.090 0.000 0.774 168 S HN 2.521 nan 8.310 nan 0.000 0.510 169 A N 0.007 122.739 122.820 -0.148 0.000 2.586 169 A HA 0.745 5.063 4.320 -0.003 0.000 0.291 169 A C -0.557 176.482 177.584 -0.908 0.000 1.062 169 A CA -0.568 51.035 52.037 -0.722 0.000 0.666 169 A CB 0.053 18.763 19.000 -0.484 0.000 1.281 169 A HN 1.051 nan 8.150 nan 0.000 0.421 170 A N 0.384 122.287 122.820 -1.528 0.000 2.540 170 A HA 0.473 4.791 4.320 -0.003 0.000 0.239 170 A C 0.683 177.902 177.584 -0.607 0.000 1.061 170 A CA 1.245 52.662 52.037 -1.034 0.000 0.758 170 A CB -0.781 17.689 19.000 -0.883 0.000 0.991 170 A HN 1.494 nan 8.150 nan 0.000 0.502 171 E N 0.807 120.680 120.200 -0.545 0.000 2.791 171 E HA -0.257 4.091 4.350 -0.003 0.000 0.271 171 E C 1.207 177.604 176.600 -0.338 0.000 1.044 171 E CA 0.728 56.831 56.400 -0.495 0.000 0.814 171 E CB -2.031 27.383 29.700 -0.477 0.000 1.400 171 E HN 1.062 nan 8.360 nan 0.000 0.423 172 S N -0.584 114.939 115.700 -0.295 0.000 2.423 172 S HA -0.111 4.358 4.470 -0.003 0.000 0.231 172 S C 0.825 175.339 174.600 -0.143 0.000 1.014 172 S CA 0.587 58.671 58.200 -0.194 0.000 0.965 172 S CB 0.227 63.333 63.200 -0.157 0.000 0.785 172 S HN 0.184 nan 8.310 nan 0.000 0.495 173 E N 1.688 121.787 120.200 -0.169 0.000 2.313 173 E HA 0.283 4.631 4.350 -0.003 0.000 0.276 173 E C 0.555 177.086 176.600 -0.116 0.000 1.031 173 E CA -0.236 56.091 56.400 -0.122 0.000 0.857 173 E CB 0.935 30.556 29.700 -0.131 0.000 1.040 173 E HN 0.369 nan 8.360 nan 0.000 0.408 174 K N 1.854 122.231 120.400 -0.038 0.000 2.103 174 K HA -0.211 4.107 4.320 -0.003 0.000 0.207 174 K C 1.394 177.948 176.600 -0.077 0.000 1.048 174 K CA 1.513 57.777 56.287 -0.038 0.000 0.930 174 K CB 0.144 32.656 32.500 0.020 0.000 0.716 174 K HN 0.338 nan 8.250 nan 0.000 0.444 175 E N -0.256 119.891 120.200 -0.088 0.000 2.072 175 E HA -0.128 4.221 4.350 -0.003 0.000 0.190 175 E C 2.106 178.617 176.600 -0.149 0.000 0.982 175 E CA 1.820 58.153 56.400 -0.111 0.000 0.803 175 E CB -0.308 29.316 29.700 -0.127 0.000 0.755 175 E HN 0.439 nan 8.360 nan 0.000 0.453 176 T N -0.864 113.548 114.554 -0.236 0.000 2.904 176 T HA -0.076 4.272 4.350 -0.003 0.000 0.267 176 T C 1.877 176.324 174.700 -0.421 0.000 1.059 176 T CA 1.132 62.998 62.100 -0.390 0.000 1.137 176 T CB -0.101 68.331 68.868 -0.727 0.000 0.879 176 T HN 0.035 nan 8.240 nan 0.000 0.467 177 K N 1.597 121.804 120.400 -0.322 0.000 2.057 177 K HA 0.069 4.388 4.320 -0.003 0.000 0.207 177 K C 2.577 179.097 176.600 -0.134 0.000 1.049 177 K CA 1.149 57.285 56.287 -0.252 0.000 0.931 177 K CB -0.642 31.747 32.500 -0.185 0.000 0.714 177 K HN 0.384 nan 8.250 nan 0.000 0.440 178 A N 1.436 124.208 122.820 -0.080 0.000 1.902 178 A HA -0.149 4.169 4.320 -0.003 0.000 0.217 178 A C 2.133 179.759 177.584 0.070 0.000 1.181 178 A CA 1.473 53.511 52.037 0.000 0.000 0.623 178 A CB -0.631 18.368 19.000 -0.002 0.000 0.818 178 A HN 0.466 nan 8.150 nan 0.000 0.443 179 L N -0.878 120.385 121.223 0.066 0.000 2.027 179 L HA -0.061 4.277 4.340 -0.003 0.000 0.206 179 L C 2.757 179.716 176.870 0.147 0.000 1.074 179 L CA 1.494 56.439 54.840 0.175 0.000 0.745 179 L CB -0.352 41.871 42.059 0.274 0.000 0.898 179 L HN 0.357 nan 8.230 nan 0.000 0.433 180 A N -0.523 122.298 122.820 0.001 0.000 1.930 180 A HA -0.232 4.087 4.320 -0.003 0.000 0.217 180 A C 1.880 179.519 177.584 0.092 0.000 1.175 180 A CA 1.875 53.839 52.037 -0.122 0.000 0.627 180 A CB -0.677 17.982 19.000 -0.569 0.000 0.815 180 A HN 0.499 nan 8.150 nan 0.000 0.443 181 D N -1.135 119.293 120.400 0.046 0.000 2.117 181 D HA -0.127 4.511 4.640 -0.003 0.000 0.197 181 D C 1.602 177.960 176.300 0.097 0.000 0.987 181 D CA 1.209 55.248 54.000 0.065 0.000 0.829 181 D CB -0.395 40.430 40.800 0.042 0.000 0.961 181 D HN 0.467 nan 8.370 nan 0.000 0.460 182 F N 1.111 121.073 119.950 0.021 0.000 2.102 182 F HA -0.095 4.430 4.527 -0.003 0.000 0.298 182 F C 2.178 177.971 175.800 -0.012 0.000 1.105 182 F CA 1.132 59.137 58.000 0.009 0.000 1.239 182 F CB -0.162 38.861 39.000 0.038 0.000 0.991 182 F HN -0.116 nan 8.300 nan 0.000 0.474 183 I N 0.012 120.648 120.570 0.110 0.000 2.252 183 I HA -0.276 3.893 4.170 -0.003 0.000 0.245 183 I C 2.513 178.614 176.117 -0.027 0.000 1.102 183 I CA 1.232 62.537 61.300 0.008 0.000 1.385 183 I CB -0.514 37.548 38.000 0.102 0.000 1.064 183 I HN 0.086 nan 8.210 nan 0.000 0.414 184 R N 0.692 121.244 120.500 0.087 0.000 2.120 184 R HA -0.133 4.205 4.340 -0.003 0.000 0.234 184 R C 1.728 177.992 176.300 -0.060 0.000 1.123 184 R CA 1.204 57.328 56.100 0.040 0.000 0.975 184 R CB -0.287 30.085 30.300 0.121 0.000 0.866 184 R HN 0.401 nan 8.270 nan 0.000 0.446 185 N N 0.412 119.035 118.700 -0.128 0.000 2.515 185 N HA -0.027 4.712 4.740 -0.003 0.000 0.185 185 N C -0.375 174.999 175.510 -0.227 0.000 1.109 185 N CA 0.635 53.584 53.050 -0.170 0.000 0.903 185 N CB 0.184 38.556 38.487 -0.193 0.000 0.969 185 N HN 0.165 nan 8.380 nan 0.000 0.450 186 N N 0.108 118.643 118.700 -0.276 0.000 2.617 186 N HA 0.024 4.762 4.740 -0.003 0.000 0.263 186 N C 0.323 175.777 175.510 -0.094 0.000 1.074 186 N CA 0.096 53.010 53.050 -0.226 0.000 0.841 186 N CB 1.673 39.904 38.487 -0.428 0.000 1.221 186 N HN -0.012 nan 8.380 nan 0.000 0.529 187 S N 0.921 116.607 115.700 -0.024 0.000 2.408 187 S HA -0.370 4.098 4.470 -0.003 0.000 0.255 187 S C 1.557 176.172 174.600 0.025 0.000 1.360 187 S CA 2.406 60.602 58.200 -0.006 0.000 1.631 187 S CB -1.258 61.938 63.200 -0.007 0.000 2.214 187 S HN 0.649 nan 8.310 nan 0.000 0.732 188 S N 1.032 116.762 115.700 0.050 0.000 2.497 188 S HA 0.444 4.912 4.470 -0.003 0.000 0.221 188 S C 0.659 175.341 174.600 0.136 0.000 1.037 188 S CA 0.058 58.315 58.200 0.095 0.000 0.920 188 S CB -0.381 62.900 63.200 0.134 0.000 0.800 188 S HN 0.659 nan 8.310 nan 0.000 0.505 189 I N 2.890 123.551 120.570 0.152 0.000 2.436 189 I HA 0.218 4.386 4.170 -0.003 0.000 0.289 189 I C 0.889 177.107 176.117 0.168 0.000 1.083 189 I CA -0.415 61.015 61.300 0.217 0.000 1.372 189 I CB 0.985 39.134 38.000 0.248 0.000 1.408 189 I HN 0.103 nan 8.210 nan 0.000 0.516 190 K N 4.990 125.506 120.400 0.193 0.000 2.348 190 K HA 0.400 4.719 4.320 -0.003 0.000 0.194 190 K C 0.188 176.968 176.600 0.301 0.000 1.052 190 K CA 0.232 56.642 56.287 0.204 0.000 1.004 190 K CB 0.835 33.440 32.500 0.175 0.000 0.873 190 K HN 0.648 nan 8.250 nan 0.000 0.523 191 A N 0.548 123.555 122.820 0.311 0.000 2.515 191 A HA 0.590 4.908 4.320 -0.003 0.000 0.298 191 A C -2.023 175.819 177.584 0.430 0.000 1.059 191 A CA -0.644 51.619 52.037 0.377 0.000 0.698 191 A CB 1.223 20.439 19.000 0.360 0.000 1.289 191 A HN 0.138 nan 8.150 nan 0.000 0.404 192 Y N 1.866 122.345 120.300 0.298 0.000 2.331 192 Y HA 0.710 5.258 4.550 -0.003 0.000 0.334 192 Y C -1.543 174.569 175.900 0.353 0.000 0.960 192 Y CA -0.943 57.357 58.100 0.332 0.000 1.130 192 Y CB 1.367 39.957 38.460 0.218 0.000 1.164 192 Y HN 0.590 nan 8.280 nan 0.000 0.458 193 L N 6.246 127.325 121.223 -0.239 0.000 2.376 193 L HA 0.553 4.891 4.340 -0.003 0.000 0.275 193 L C -0.439 176.234 176.870 -0.329 0.000 0.987 193 L CA -0.800 53.980 54.840 -0.099 0.000 0.828 193 L CB 2.187 44.275 42.059 0.049 0.000 1.249 193 L HN 0.637 nan 8.230 nan 0.000 0.409 194 T N 4.280 118.734 114.554 -0.166 0.000 2.841 194 T HA 0.604 4.952 4.350 -0.003 0.000 0.285 194 T C -0.624 174.168 174.700 0.153 0.000 0.991 194 T CA -0.445 61.605 62.100 -0.082 0.000 0.966 194 T CB 0.733 69.532 68.868 -0.115 0.000 0.962 194 T HN 0.254 nan 8.240 nan 0.000 0.438 195 I N 6.150 126.786 120.570 0.110 0.000 2.321 195 I HA 0.445 4.613 4.170 -0.003 0.000 0.291 195 I C 0.589 176.784 176.117 0.130 0.000 0.998 195 I CA -0.531 60.861 61.300 0.152 0.000 1.227 195 I CB 0.868 38.918 38.000 0.084 0.000 1.368 195 I HN 0.707 nan 8.210 nan 0.000 0.466 196 H N 3.308 122.472 119.070 0.156 0.000 2.906 196 H HA 0.691 5.245 4.556 -0.003 0.000 0.337 196 H C -0.409 175.064 175.328 0.240 0.000 1.257 196 H CA -0.603 55.569 56.048 0.207 0.000 1.192 196 H CB 2.661 32.531 29.762 0.181 0.000 1.912 196 H HN 0.630 nan 8.280 nan 0.000 0.573 197 S N -0.012 115.957 115.700 0.448 0.000 2.607 197 S HA 0.521 4.989 4.470 -0.003 0.000 0.273 197 S C -1.444 173.397 174.600 0.402 0.000 1.148 197 S CA -0.884 57.547 58.200 0.386 0.000 0.833 197 S CB 1.830 65.283 63.200 0.421 0.000 1.130 197 S HN 0.612 nan 8.310 nan 0.000 0.470 198 Y N -1.443 118.929 120.300 0.121 0.000 2.650 198 Y HA 0.926 5.475 4.550 -0.003 0.000 0.331 198 Y C 0.712 176.575 175.900 -0.061 0.000 1.082 198 Y CA -0.909 57.189 58.100 -0.003 0.000 1.171 198 Y CB 1.461 39.848 38.460 -0.121 0.000 1.326 198 Y HN 0.730 nan 8.280 nan 0.000 0.513 199 S N -1.438 114.261 115.700 -0.001 0.000 4.370 199 S HA -0.101 4.367 4.470 -0.003 0.000 0.066 199 S C -0.619 173.839 174.600 -0.237 0.000 0.840 199 S CA 0.044 58.176 58.200 -0.113 0.000 1.142 199 S CB -0.817 62.250 63.200 -0.222 0.000 0.604 199 S HN 0.794 nan 8.310 nan 0.000 0.776 200 Q N 0.367 119.920 119.800 -0.412 0.000 2.453 200 Q HA -0.145 4.193 4.340 -0.003 0.000 0.350 200 Q C -0.690 174.706 176.000 -1.006 0.000 1.447 200 Q CA 1.070 56.193 55.803 -1.133 0.000 0.968 200 Q CB -1.178 27.090 28.738 -0.783 0.000 1.175 200 Q HN 0.612 nan 8.270 nan 0.000 0.354 201 M N 0.812 120.060 119.600 -0.588 0.000 2.531 201 M HA 0.607 5.085 4.480 -0.003 0.000 0.286 201 M C -0.650 175.657 176.300 0.011 0.000 1.232 201 M CA -0.769 54.437 55.300 -0.157 0.000 0.877 201 M CB 2.192 34.693 32.600 -0.165 0.000 1.726 201 M HN 0.156 nan 8.290 nan 0.000 0.463 202 I N 3.284 123.847 120.570 -0.011 0.000 2.382 202 I HA 0.449 4.617 4.170 -0.003 0.000 0.286 202 I C -1.073 175.002 176.117 -0.070 0.000 1.002 202 I CA -0.567 60.578 61.300 -0.258 0.000 1.135 202 I CB 1.143 38.848 38.000 -0.492 0.000 1.288 202 I HN 0.475 nan 8.210 nan 0.000 0.448 203 L N 7.078 128.263 121.223 -0.063 0.000 2.331 203 L HA 0.571 4.910 4.340 -0.003 0.000 0.275 203 L C -0.725 176.209 176.870 0.107 0.000 1.022 203 L CA -0.889 53.904 54.840 -0.079 0.000 0.812 203 L CB 1.285 43.246 42.059 -0.163 0.000 1.257 203 L HN 0.486 nan 8.230 nan 0.000 0.435 204 Y N 0.461 120.756 120.300 -0.007 0.000 2.665 204 Y HA 0.761 5.309 4.550 -0.003 0.000 0.336 204 Y C -2.882 172.842 175.900 -0.294 0.000 1.085 204 Y CA -3.594 54.410 58.100 -0.159 0.000 1.096 204 Y CB 0.041 38.386 38.460 -0.193 0.000 1.301 204 Y HN 0.277 nan 8.280 nan 0.000 0.493 205 P HA 0.083 nan 4.420 nan 0.000 0.268 205 P C -1.440 175.575 177.300 -0.476 0.000 1.208 205 P CA 0.531 63.253 63.100 -0.629 0.000 0.777 205 P CB 0.248 31.126 31.700 -1.370 0.000 0.875 206 Y N -0.356 119.768 120.300 -0.294 0.000 2.528 206 Y HA 0.328 4.876 4.550 -0.003 0.000 0.335 206 Y C 1.597 177.289 175.900 -0.347 0.000 1.093 206 Y CA 0.139 58.009 58.100 -0.382 0.000 1.134 206 Y CB 1.703 39.814 38.460 -0.582 0.000 1.253 206 Y HN 0.240 nan 8.280 nan 0.000 0.478 207 S N -0.323 115.312 115.700 -0.109 0.000 2.524 207 S HA -0.055 4.414 4.470 -0.003 0.000 0.222 207 S C 1.110 175.666 174.600 -0.074 0.000 1.040 207 S CA -0.037 58.095 58.200 -0.113 0.000 0.915 207 S CB -0.021 63.144 63.200 -0.059 0.000 0.831 207 S HN 0.766 nan 8.310 nan 0.000 0.492 208 Y N 1.509 121.810 120.300 0.002 0.000 2.511 208 Y HA 0.559 5.107 4.550 -0.003 0.000 0.279 208 Y C 0.155 175.982 175.900 -0.121 0.000 1.157 208 Y CA -0.351 57.725 58.100 -0.040 0.000 1.300 208 Y CB -0.114 38.361 38.460 0.025 0.000 1.052 208 Y HN 0.043 nan 8.280 nan 0.000 0.529 209 D N -1.964 118.209 120.400 -0.379 0.000 2.599 209 D HA 0.198 4.836 4.640 -0.003 0.000 0.252 209 D C -0.676 175.421 176.300 -0.339 0.000 1.232 209 D CA -0.970 52.840 54.000 -0.316 0.000 0.819 209 D CB 0.523 41.163 40.800 -0.267 0.000 1.401 209 D HN -0.052 nan 8.370 nan 0.000 0.429 210 Y N 0.361 120.610 120.300 -0.084 0.000 2.546 210 Y HA 0.083 4.631 4.550 -0.003 0.000 0.287 210 Y C 0.980 176.851 175.900 -0.049 0.000 1.158 210 Y CA -0.001 58.064 58.100 -0.058 0.000 1.307 210 Y CB 0.160 38.598 38.460 -0.037 0.000 1.036 210 Y HN 0.159 nan 8.280 nan 0.000 0.532 211 K N 1.095 121.513 120.400 0.030 0.000 2.414 211 K HA 0.183 4.501 4.320 -0.003 0.000 0.272 211 K C -0.692 175.975 176.600 0.112 0.000 0.993 211 K CA -0.063 56.236 56.287 0.021 0.000 0.964 211 K CB 0.691 33.137 32.500 -0.091 0.000 0.925 211 K HN 0.133 nan 8.250 nan 0.000 0.487 212 L N 2.941 124.243 121.223 0.131 0.000 2.343 212 L HA 0.415 4.753 4.340 -0.003 0.000 0.275 212 L C -1.834 175.152 176.870 0.194 0.000 1.056 212 L CA -2.635 52.298 54.840 0.154 0.000 0.804 212 L CB 1.318 43.440 42.059 0.104 0.000 1.203 212 L HN 0.710 nan 8.230 nan 0.000 0.440 213 P HA -0.013 nan 4.420 nan 0.000 0.272 213 P C 0.208 177.556 177.300 0.081 0.000 1.223 213 P CA -0.262 62.842 63.100 0.006 0.000 0.784 213 P CB 0.840 32.204 31.700 -0.559 0.000 0.923 214 E N 2.849 123.149 120.200 0.167 0.000 2.160 214 E HA -0.219 4.129 4.350 -0.003 0.000 0.195 214 E C 0.545 177.181 176.600 0.060 0.000 0.991 214 E CA 1.684 58.151 56.400 0.111 0.000 0.810 214 E CB -0.360 29.407 29.700 0.112 0.000 0.742 214 E HN 0.695 nan 8.360 nan 0.000 0.466 215 N N -0.030 118.697 118.700 0.045 0.000 2.453 215 N HA 0.026 4.764 4.740 -0.003 0.000 0.270 215 N C 0.984 176.445 175.510 -0.083 0.000 1.195 215 N CA 0.032 53.075 53.050 -0.012 0.000 0.902 215 N CB -0.004 38.465 38.487 -0.031 0.000 1.186 215 N HN -0.020 nan 8.380 nan 0.000 0.510 216 N N 1.741 120.402 118.700 -0.066 0.000 2.094 216 N HA -0.253 4.485 4.740 -0.003 0.000 0.191 216 N C 1.813 177.259 175.510 -0.106 0.000 1.023 216 N CA 1.908 54.903 53.050 -0.092 0.000 0.857 216 N CB -0.147 38.360 38.487 0.033 0.000 1.013 216 N HN 0.476 nan 8.380 nan 0.000 0.426 217 A N 0.284 123.082 122.820 -0.036 0.000 1.902 217 A HA -0.184 4.134 4.320 -0.003 0.000 0.217 217 A C 2.180 179.738 177.584 -0.045 0.000 1.181 217 A CA 1.757 53.786 52.037 -0.013 0.000 0.623 217 A CB -0.892 18.118 19.000 0.017 0.000 0.818 217 A HN 0.625 nan 8.150 nan 0.000 0.443 218 E N -0.131 120.042 120.200 -0.045 0.000 2.047 218 E HA -0.147 4.201 4.350 -0.003 0.000 0.191 218 E C 1.965 178.497 176.600 -0.113 0.000 0.987 218 E CA 1.060 57.443 56.400 -0.027 0.000 0.799 218 E CB -0.211 29.521 29.700 0.055 0.000 0.752 218 E HN 0.620 nan 8.360 nan 0.000 0.449 219 L N 1.217 122.303 121.223 -0.227 0.000 2.083 219 L HA -0.192 4.146 4.340 -0.003 0.000 0.209 219 L C 2.713 179.320 176.870 -0.438 0.000 1.083 219 L CA 1.049 55.662 54.840 -0.378 0.000 0.752 219 L CB -0.675 40.858 42.059 -0.876 0.000 0.899 219 L HN 0.314 nan 8.230 nan 0.000 0.433 220 N N 0.375 118.836 118.700 -0.397 0.000 2.142 220 N HA -0.187 4.551 4.740 -0.003 0.000 0.186 220 N C 1.549 177.004 175.510 -0.091 0.000 1.023 220 N CA 1.302 54.321 53.050 -0.051 0.000 0.852 220 N CB 0.009 38.575 38.487 0.131 0.000 0.998 220 N HN 0.345 nan 8.380 nan 0.000 0.424 221 N N 1.247 119.882 118.700 -0.108 0.000 2.166 221 N HA -0.132 4.606 4.740 -0.003 0.000 0.186 221 N C 1.719 177.093 175.510 -0.227 0.000 1.019 221 N CA 0.432 53.407 53.050 -0.125 0.000 0.856 221 N CB -0.486 37.963 38.487 -0.063 0.000 0.993 221 N HN 0.263 nan 8.380 nan 0.000 0.426 222 L N 1.070 122.133 121.223 -0.267 0.000 2.027 222 L HA 0.074 4.413 4.340 -0.003 0.000 0.206 222 L C 2.069 178.704 176.870 -0.392 0.000 1.074 222 L CA 1.422 56.056 54.840 -0.343 0.000 0.745 222 L CB -1.046 40.805 42.059 -0.346 0.000 0.898 222 L HN 0.102 nan 8.230 nan 0.000 0.433 223 A N -0.482 122.101 122.820 -0.395 0.000 1.902 223 A HA -0.256 4.062 4.320 -0.003 0.000 0.217 223 A C 2.456 179.544 177.584 -0.827 0.000 1.181 223 A CA 1.937 53.647 52.037 -0.544 0.000 0.623 223 A CB -0.662 18.207 19.000 -0.218 0.000 0.818 223 A HN 0.499 nan 8.150 nan 0.000 0.443 224 K N -0.235 119.562 120.400 -1.005 0.000 2.063 224 K HA -0.141 4.177 4.320 -0.003 0.000 0.208 224 K C 2.126 178.389 176.600 -0.563 0.000 1.048 224 K CA 1.399 57.080 56.287 -1.010 0.000 0.928 224 K CB -0.333 31.849 32.500 -0.531 0.000 0.713 224 K HN 0.370 nan 8.250 nan 0.000 0.442 225 A N 0.862 123.378 122.820 -0.507 0.000 1.930 225 A HA -0.021 4.297 4.320 -0.003 0.000 0.217 225 A C 2.281 179.367 177.584 -0.831 0.000 1.175 225 A CA 1.633 53.315 52.037 -0.591 0.000 0.627 225 A CB -0.586 18.076 19.000 -0.564 0.000 0.815 225 A HN 0.482 nan 8.150 nan 0.000 0.443 226 A N 0.041 122.414 122.820 -0.745 0.000 1.930 226 A HA 0.016 4.334 4.320 -0.003 0.000 0.217 226 A C 2.297 179.629 177.584 -0.421 0.000 1.175 226 A CA 2.030 53.724 52.037 -0.571 0.000 0.627 226 A CB -1.143 17.626 19.000 -0.384 0.000 0.815 226 A HN 1.112 nan 8.150 nan 0.000 0.443 227 V N -1.468 118.203 119.914 -0.404 0.000 2.548 227 V HA -0.168 3.950 4.120 -0.003 0.000 0.249 227 V C 2.194 178.161 176.094 -0.213 0.000 1.055 227 V CA 2.337 64.470 62.300 -0.279 0.000 1.065 227 V CB -0.910 30.845 31.823 -0.114 0.000 0.681 227 V HN 0.566 nan 8.190 nan 0.000 0.462 228 K N 0.759 121.016 120.400 -0.239 0.000 2.057 228 K HA -0.273 4.046 4.320 -0.003 0.000 0.207 228 K C 2.253 178.747 176.600 -0.177 0.000 1.049 228 K CA 2.071 58.254 56.287 -0.173 0.000 0.931 228 K CB -0.195 32.196 32.500 -0.182 0.000 0.714 228 K HN 0.570 nan 8.250 nan 0.000 0.440 229 E N 1.084 121.130 120.200 -0.256 0.000 2.077 229 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 229 E C 1.969 178.482 176.600 -0.144 0.000 0.989 229 E CA 1.083 57.370 56.400 -0.189 0.000 0.800 229 E CB -0.265 29.301 29.700 -0.223 0.000 0.746 229 E HN 0.407 nan 8.360 nan 0.000 0.452 230 L N -0.287 120.825 121.223 -0.184 0.000 2.083 230 L HA -0.104 4.234 4.340 -0.003 0.000 0.209 230 L C 2.184 178.979 176.870 -0.124 0.000 1.083 230 L CA 1.656 56.388 54.840 -0.180 0.000 0.752 230 L CB -0.361 41.496 42.059 -0.337 0.000 0.899 230 L HN 0.265 nan 8.230 nan 0.000 0.433 231 A N -0.824 121.937 122.820 -0.098 0.000 2.121 231 A HA -0.160 4.158 4.320 -0.003 0.000 0.218 231 A C 2.256 179.814 177.584 -0.044 0.000 1.154 231 A CA 1.536 53.552 52.037 -0.035 0.000 0.679 231 A CB -1.006 17.987 19.000 -0.011 0.000 0.795 231 A HN 0.637 nan 8.150 nan 0.000 0.458 232 T N -2.366 112.142 114.554 -0.076 0.000 2.929 232 T HA -0.098 4.250 4.350 -0.003 0.000 0.271 232 T C 1.624 176.253 174.700 -0.117 0.000 1.085 232 T CA 1.450 63.505 62.100 -0.075 0.000 1.125 232 T CB -0.262 68.564 68.868 -0.070 0.000 0.874 232 T HN 0.179 nan 8.240 nan 0.000 0.494 233 L N -0.583 120.519 121.223 -0.202 0.000 2.084 233 L HA 0.301 4.639 4.340 -0.003 0.000 0.202 233 L C 1.274 177.849 176.870 -0.492 0.000 1.074 233 L CA 1.417 55.988 54.840 -0.449 0.000 0.757 233 L CB -0.310 41.341 42.059 -0.681 0.000 0.918 233 L HN 0.288 nan 8.230 nan 0.000 0.444 234 Y N -1.300 119.009 120.300 0.016 0.000 2.563 234 Y HA 0.514 5.062 4.550 -0.003 0.000 0.250 234 Y C 1.502 177.417 175.900 0.026 0.000 1.126 234 Y CA -0.265 57.848 58.100 0.021 0.000 1.231 234 Y CB 0.233 38.707 38.460 0.023 0.000 1.288 234 Y HN 0.149 nan 8.280 nan 0.000 0.537 235 G N 0.448 109.325 108.800 0.128 0.000 2.157 235 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.248 235 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.248 235 G C 0.189 175.155 174.900 0.110 0.000 0.979 235 G CA 0.282 45.439 45.100 0.095 0.000 0.650 235 G HN 0.218 nan 8.290 nan 0.000 0.529 236 T N 1.830 116.472 114.554 0.147 0.000 2.853 236 T HA 0.397 4.746 4.350 -0.003 0.000 0.298 236 T C 0.381 175.199 174.700 0.196 0.000 0.978 236 T CA 0.351 62.558 62.100 0.178 0.000 1.152 236 T CB 1.403 70.413 68.868 0.238 0.000 0.914 236 T HN 0.203 nan 8.240 nan 0.000 0.539 237 K N 3.466 123.977 120.400 0.185 0.000 2.234 237 K HA 0.280 4.598 4.320 -0.003 0.000 0.277 237 K C -1.210 175.545 176.600 0.257 0.000 1.038 237 K CA -0.452 55.942 56.287 0.179 0.000 0.888 237 K CB 0.566 33.123 32.500 0.095 0.000 1.091 237 K HN 0.507 nan 8.250 nan 0.000 0.467 238 Y N 0.586 120.902 120.300 0.027 0.000 2.457 238 Y HA 0.276 4.825 4.550 -0.003 0.000 0.333 238 Y C 1.033 176.961 175.900 0.047 0.000 1.119 238 Y CA -0.497 57.618 58.100 0.025 0.000 1.143 238 Y CB 1.647 40.112 38.460 0.009 0.000 1.230 238 Y HN 0.575 nan 8.280 nan 0.000 0.469 239 T N -0.354 114.265 114.554 0.108 0.000 2.938 239 T HA 0.799 5.148 4.350 -0.003 0.000 0.285 239 T C -1.283 173.480 174.700 0.104 0.000 1.028 239 T CA -0.641 61.481 62.100 0.036 0.000 1.005 239 T CB 1.829 70.632 68.868 -0.108 0.000 1.157 239 T HN 0.571 nan 8.240 nan 0.000 0.550 240 Y N -2.634 117.639 120.300 -0.045 0.000 2.656 240 Y HA 0.797 5.345 4.550 -0.003 0.000 0.334 240 Y C -0.277 175.577 175.900 -0.077 0.000 1.179 240 Y CA -0.745 57.321 58.100 -0.056 0.000 1.050 240 Y CB 1.020 39.474 38.460 -0.011 0.000 1.308 240 Y HN 1.282 nan 8.280 nan 0.000 0.456 241 G N 0.088 108.872 108.800 -0.027 0.000 2.356 241 G HA2 0.363 4.321 3.960 -0.003 0.000 0.288 241 G HA3 0.363 4.321 3.960 -0.003 0.000 0.288 241 G C -3.578 170.776 174.900 -0.911 0.000 1.302 241 G CA -1.185 43.723 45.100 -0.321 0.000 0.887 241 G HN 0.504 nan 8.290 nan 0.000 0.521 242 P HA 0.231 nan 4.420 nan 0.000 0.268 242 P C 1.254 178.297 177.300 -0.429 0.000 1.205 242 P CA 0.752 63.415 63.100 -0.729 0.000 0.771 242 P CB 0.883 32.379 31.700 -0.339 0.000 0.858 243 G N 2.779 111.359 108.800 -0.367 0.000 2.476 243 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.218 243 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.218 243 G C 1.518 176.273 174.900 -0.241 0.000 1.164 243 G CA 0.978 45.905 45.100 -0.288 0.000 0.768 243 G HN 0.552 nan 8.290 nan 0.000 0.560 244 A N 0.440 123.135 122.820 -0.208 0.000 1.933 244 A HA -0.027 4.291 4.320 -0.003 0.000 0.218 244 A C 2.603 180.174 177.584 -0.020 0.000 1.175 244 A CA 2.839 54.758 52.037 -0.197 0.000 0.628 244 A CB -0.830 17.917 19.000 -0.422 0.000 0.814 244 A HN 0.596 nan 8.150 nan 0.000 0.444 245 T N -5.106 109.457 114.554 0.014 0.000 3.037 245 T HA 0.035 4.383 4.350 -0.003 0.000 0.252 245 T C 1.575 176.246 174.700 -0.049 0.000 1.073 245 T CA 1.380 63.516 62.100 0.059 0.000 1.091 245 T CB -0.198 68.701 68.868 0.051 0.000 0.935 245 T HN 0.239 nan 8.240 nan 0.000 0.488 246 T N 1.102 115.578 114.554 -0.130 0.000 3.014 246 T HA 0.396 4.745 4.350 -0.003 0.000 0.263 246 T C 1.489 176.089 174.700 -0.167 0.000 1.078 246 T CA 0.707 62.708 62.100 -0.165 0.000 1.135 246 T CB 0.026 68.761 68.868 -0.222 0.000 0.895 246 T HN 0.491 nan 8.240 nan 0.000 0.480 247 I N -1.092 119.355 120.570 -0.204 0.000 3.626 247 I HA 0.320 4.488 4.170 -0.003 0.000 0.256 247 I C -1.368 174.669 176.117 -0.134 0.000 1.105 247 I CA -0.477 60.670 61.300 -0.255 0.000 1.656 247 I CB 1.313 39.015 38.000 -0.497 0.000 1.672 247 I HN 0.222 nan 8.210 nan 0.000 0.421 248 Y N -0.559 119.698 120.300 -0.073 0.000 2.662 248 Y HA 0.627 5.175 4.550 -0.003 0.000 0.334 248 Y C -3.162 172.684 175.900 -0.089 0.000 1.185 248 Y CA -2.873 55.193 58.100 -0.057 0.000 1.074 248 Y CB -0.734 37.698 38.460 -0.047 0.000 1.330 248 Y HN -0.102 nan 8.280 nan 0.000 0.458 249 P HA 0.453 nan 4.420 nan 0.000 0.268 249 P C -0.869 176.523 177.300 0.154 0.000 1.204 249 P CA 0.467 63.566 63.100 -0.002 0.000 0.768 249 P CB 0.756 32.392 31.700 -0.106 0.000 0.842 250 A N 2.635 125.511 122.820 0.093 0.000 2.741 250 A HA 0.616 4.934 4.320 -0.003 0.000 0.298 250 A C -0.180 177.480 177.584 0.126 0.000 1.153 250 A CA -0.474 51.649 52.037 0.143 0.000 0.816 250 A CB 0.378 19.498 19.000 0.201 0.000 1.396 250 A HN 0.520 nan 8.150 nan 0.000 0.407 251 A N 0.687 123.574 122.820 0.112 0.000 2.332 251 A HA 0.662 4.980 4.320 -0.003 0.000 0.258 251 A C 1.464 179.142 177.584 0.156 0.000 1.087 251 A CA 0.611 52.741 52.037 0.155 0.000 0.802 251 A CB 0.035 19.075 19.000 0.066 0.000 1.042 251 A HN 2.684 nan 8.150 nan 0.000 0.489 252 G N 0.195 109.130 108.800 0.224 0.000 2.132 252 G HA2 0.080 4.038 3.960 -0.003 0.000 0.234 252 G HA3 0.080 4.038 3.960 -0.003 0.000 0.234 252 G C 0.686 175.810 174.900 0.374 0.000 0.989 252 G CA 0.454 45.745 45.100 0.318 0.000 0.676 252 G HN 1.829 nan 8.290 nan 0.000 0.522 253 G N -0.167 108.805 108.800 0.286 0.000 2.476 253 G HA2 0.597 4.556 3.960 -0.003 0.000 0.269 253 G HA3 0.597 4.556 3.960 -0.003 0.000 0.269 253 G C 1.197 176.111 174.900 0.023 0.000 1.195 253 G CA 0.850 46.051 45.100 0.168 0.000 0.843 253 G HN 1.226 nan 8.290 nan 0.000 0.545 254 S N 0.399 115.905 115.700 -0.324 0.000 2.428 254 S HA -0.145 4.323 4.470 -0.003 0.000 0.230 254 S C 1.707 176.157 174.600 -0.251 0.000 1.014 254 S CA 1.544 59.300 58.200 -0.740 0.000 0.957 254 S CB -0.151 62.520 63.200 -0.882 0.000 0.784 254 S HN 0.693 nan 8.310 nan 0.000 0.499 255 D N 1.993 122.394 120.400 0.002 0.000 2.117 255 D HA -0.142 4.496 4.640 -0.003 0.000 0.198 255 D C 1.194 177.541 176.300 0.079 0.000 0.982 255 D CA 1.308 55.394 54.000 0.143 0.000 0.828 255 D CB -0.889 40.005 40.800 0.158 0.000 0.967 255 D HN 0.253 nan 8.370 nan 0.000 0.464 256 D N -0.160 120.315 120.400 0.125 0.000 2.117 256 D HA -0.111 4.527 4.640 -0.003 0.000 0.197 256 D C 1.698 178.195 176.300 0.329 0.000 0.987 256 D CA 0.705 54.857 54.000 0.254 0.000 0.829 256 D CB -0.667 40.426 40.800 0.488 0.000 0.961 256 D HN 0.392 nan 8.370 nan 0.000 0.460 257 W N 1.997 123.355 121.300 0.097 0.000 2.355 257 W HA -0.128 4.531 4.660 -0.003 0.000 0.309 257 W C 2.360 178.866 176.519 -0.022 0.000 1.206 257 W CA 2.358 59.745 57.345 0.071 0.000 1.284 257 W CB -0.419 29.085 29.460 0.075 0.000 1.145 257 W HN -0.046 nan 8.180 nan 0.000 0.502 258 A N -0.613 122.073 122.820 -0.222 0.000 1.908 258 A HA -0.267 4.051 4.320 -0.003 0.000 0.218 258 A C 1.905 179.279 177.584 -0.350 0.000 1.181 258 A CA 1.773 53.499 52.037 -0.519 0.000 0.627 258 A CB -1.636 17.010 19.000 -0.590 0.000 0.818 258 A HN 0.602 nan 8.150 nan 0.000 0.445 259 Y N 0.923 121.073 120.300 -0.250 0.000 2.181 259 Y HA -0.195 4.353 4.550 -0.003 0.000 0.288 259 Y C 1.519 177.308 175.900 -0.186 0.000 1.146 259 Y CA 2.075 60.050 58.100 -0.209 0.000 1.164 259 Y CB -0.088 38.238 38.460 -0.224 0.000 0.982 259 Y HN 0.321 nan 8.280 nan 0.000 0.515 260 D N -0.440 119.922 120.400 -0.063 0.000 2.348 260 D HA -0.108 4.530 4.640 -0.003 0.000 0.216 260 D C 1.662 177.785 176.300 -0.295 0.000 0.970 260 D CA 0.611 54.561 54.000 -0.082 0.000 0.889 260 D CB -0.063 40.812 40.800 0.125 0.000 0.912 260 D HN 0.466 nan 8.370 nan 0.000 0.524 261 Q N -0.613 118.890 119.800 -0.494 0.000 2.432 261 Q HA 0.110 4.448 4.340 -0.003 0.000 0.205 261 Q C 1.325 177.106 176.000 -0.365 0.000 0.945 261 Q CA 0.752 56.249 55.803 -0.509 0.000 0.924 261 Q CB 0.772 29.043 28.738 -0.779 0.000 1.016 261 Q HN 0.365 nan 8.270 nan 0.000 0.503 262 G N 0.777 109.339 108.800 -0.396 0.000 2.168 262 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.197 262 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.197 262 G C 0.125 174.825 174.900 -0.333 0.000 0.997 262 G CA -0.365 44.520 45.100 -0.358 0.000 0.658 262 G HN 0.286 nan 8.290 nan 0.000 0.513 263 I N 1.905 122.283 120.570 -0.320 0.000 2.329 263 I HA 0.168 4.336 4.170 -0.003 0.000 0.295 263 I C 1.573 177.546 176.117 -0.241 0.000 1.109 263 I CA -0.450 60.739 61.300 -0.184 0.000 1.297 263 I CB 0.908 38.866 38.000 -0.070 0.000 1.433 263 I HN -0.062 nan 8.210 nan 0.000 0.509 264 K N 4.788 125.005 120.400 -0.304 0.000 2.288 264 K HA -0.034 4.284 4.320 -0.003 0.000 0.201 264 K C -0.330 175.993 176.600 -0.462 0.000 1.048 264 K CA 0.978 56.985 56.287 -0.467 0.000 0.956 264 K CB -0.015 32.121 32.500 -0.606 0.000 0.746 264 K HN 0.425 nan 8.250 nan 0.000 0.461 265 Y N 0.330 120.644 120.300 0.023 0.000 2.478 265 Y HA 0.254 4.802 4.550 -0.003 0.000 0.329 265 Y C -0.065 175.773 175.900 -0.103 0.000 0.967 265 Y CA -0.701 57.359 58.100 -0.066 0.000 1.255 265 Y CB 1.573 40.108 38.460 0.125 0.000 1.103 265 Y HN -0.255 nan 8.280 nan 0.000 0.497 266 S N 4.549 120.076 115.700 -0.287 0.000 2.647 266 S HA 0.789 5.257 4.470 -0.003 0.000 0.300 266 S C -1.508 172.882 174.600 -0.351 0.000 1.129 266 S CA -0.420 57.737 58.200 -0.071 0.000 1.029 266 S CB 0.144 63.408 63.200 0.107 0.000 1.007 266 S HN 0.344 nan 8.310 nan 0.000 0.484 267 F N 1.813 121.914 119.950 0.251 0.000 2.569 267 F HA 0.450 4.975 4.527 -0.003 0.000 0.312 267 F C 0.437 176.339 175.800 0.170 0.000 1.109 267 F CA -0.608 57.498 58.000 0.175 0.000 0.919 267 F CB 2.390 41.508 39.000 0.197 0.000 1.211 267 F HN 0.289 nan 8.300 nan 0.000 0.446 268 T N 3.613 118.325 114.554 0.264 0.000 2.767 268 T HA 0.487 4.836 4.350 -0.003 0.000 0.284 268 T C -0.808 173.988 174.700 0.159 0.000 0.973 268 T CA -0.269 61.941 62.100 0.183 0.000 0.996 268 T CB 0.142 69.000 68.868 -0.015 0.000 0.927 268 T HN 0.138 nan 8.240 nan 0.000 0.456 269 F N 2.540 122.549 119.950 0.098 0.000 2.408 269 F HA 0.362 4.887 4.527 -0.003 0.000 0.344 269 F C 0.977 176.844 175.800 0.111 0.000 1.112 269 F CA -0.906 57.153 58.000 0.099 0.000 1.096 269 F CB 1.108 40.130 39.000 0.038 0.000 1.129 269 F HN 0.337 nan 8.300 nan 0.000 0.486 270 E N 5.188 125.509 120.200 0.202 0.000 2.102 270 E HA 0.329 4.678 4.350 -0.003 0.000 0.263 270 E C -0.172 176.493 176.600 0.109 0.000 0.894 270 E CA -0.244 56.230 56.400 0.123 0.000 0.746 270 E CB 1.542 31.216 29.700 -0.044 0.000 1.129 270 E HN 0.533 nan 8.360 nan 0.000 0.416 271 L N 1.468 122.813 121.223 0.203 0.000 2.682 271 L HA 0.394 4.732 4.340 -0.003 0.000 0.209 271 L C 1.282 178.232 176.870 0.134 0.000 1.195 271 L CA -0.808 54.166 54.840 0.223 0.000 0.869 271 L CB 0.177 42.365 42.059 0.216 0.000 1.599 271 L HN 0.245 nan 8.230 nan 0.000 0.518 272 R N 0.315 120.910 120.500 0.159 0.000 2.784 272 R HA 0.018 4.356 4.340 -0.003 0.000 0.266 272 R C -0.652 175.730 176.300 0.137 0.000 1.044 272 R CA -0.258 55.912 56.100 0.116 0.000 1.151 272 R CB 0.251 30.622 30.300 0.118 0.000 1.037 272 R HN 0.628 nan 8.270 nan 0.000 0.478 273 D N 0.519 120.957 120.400 0.064 0.000 2.424 273 D HA 0.113 4.751 4.640 -0.003 0.000 0.239 273 D C 0.073 176.409 176.300 0.061 0.000 1.246 273 D CA -0.248 53.772 54.000 0.033 0.000 1.129 273 D CB 0.305 41.114 40.800 0.014 0.000 1.199 273 D HN 0.254 nan 8.370 nan 0.000 0.584 274 K N -1.397 119.007 120.400 0.008 0.000 2.478 274 K HA 0.447 4.765 4.320 -0.003 0.000 0.205 274 K C 0.239 176.852 176.600 0.021 0.000 1.033 274 K CA 0.218 56.547 56.287 0.069 0.000 1.091 274 K CB 1.461 33.965 32.500 0.007 0.000 0.844 274 K HN 0.636 nan 8.250 nan 0.000 0.507 275 G N 1.537 110.194 108.800 -0.239 0.000 2.421 275 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.188 275 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.188 275 G C 0.891 175.587 174.900 -0.341 0.000 1.001 275 G CA 0.085 44.965 45.100 -0.365 0.000 0.693 275 G HN 0.201 nan 8.290 nan 0.000 0.479 276 R N 0.137 120.472 120.500 -0.276 0.000 2.094 276 R HA -0.013 4.325 4.340 -0.003 0.000 0.239 276 R C 1.949 177.946 176.300 -0.505 0.000 1.137 276 R CA 2.629 58.515 56.100 -0.356 0.000 0.943 276 R CB -0.571 29.535 30.300 -0.323 0.000 0.850 276 R HN 0.541 nan 8.270 nan 0.000 0.433 277 Y N -1.240 118.913 120.300 -0.246 0.000 2.498 277 Y HA 0.333 4.881 4.550 -0.003 0.000 0.259 277 Y C 1.567 177.238 175.900 -0.382 0.000 1.086 277 Y CA 0.235 58.194 58.100 -0.234 0.000 1.287 277 Y CB 0.629 39.001 38.460 -0.148 0.000 1.146 277 Y HN 0.430 nan 8.280 nan 0.000 0.523 278 G N 1.140 109.597 108.800 -0.572 0.000 2.561 278 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.289 278 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.289 278 G C 0.591 175.089 174.900 -0.670 0.000 1.169 278 G CA 0.684 45.011 45.100 -1.289 0.000 0.980 278 G HN 0.199 nan 8.290 nan 0.000 0.550 279 F N 0.697 120.577 119.950 -0.117 0.000 2.407 279 F HA 0.250 4.775 4.527 -0.003 0.000 0.299 279 F C 2.118 177.843 175.800 -0.125 0.000 1.097 279 F CA 0.718 58.725 58.000 0.012 0.000 1.422 279 F CB 0.014 39.029 39.000 0.025 0.000 1.067 279 F HN 0.147 nan 8.300 nan 0.000 0.539 280 I N 1.943 122.512 120.570 -0.002 0.000 3.184 280 I HA 0.099 4.268 4.170 -0.003 0.000 0.311 280 I C -0.038 176.062 176.117 -0.029 0.000 1.243 280 I CA -0.566 60.682 61.300 -0.086 0.000 1.393 280 I CB -1.383 36.575 38.000 -0.069 0.000 1.471 280 I HN -0.062 nan 8.210 nan 0.000 0.540 281 L N 6.321 127.550 121.223 0.011 0.000 2.462 281 L HA 0.287 4.625 4.340 -0.003 0.000 0.272 281 L C -1.802 175.086 176.870 0.029 0.000 1.166 281 L CA -0.870 53.975 54.840 0.007 0.000 0.880 281 L CB 0.073 42.212 42.059 0.133 0.000 1.142 281 L HN 0.125 nan 8.230 nan 0.000 0.473 282 P HA 0.018 nan 4.420 nan 0.000 0.269 282 P C -0.051 177.240 177.300 -0.015 0.000 1.209 282 P CA -0.067 62.941 63.100 -0.154 0.000 0.776 282 P CB 0.547 32.014 31.700 -0.388 0.000 0.876 283 E N 0.845 121.040 120.200 -0.009 0.000 2.267 283 E HA -0.146 4.203 4.350 -0.003 0.000 0.197 283 E C 1.704 178.224 176.600 -0.133 0.000 0.998 283 E CA 1.527 57.820 56.400 -0.178 0.000 0.830 283 E CB -0.221 29.375 29.700 -0.175 0.000 0.751 283 E HN 0.542 nan 8.360 nan 0.000 0.491 284 S N 0.298 115.938 115.700 -0.100 0.000 2.547 284 S HA -0.117 4.351 4.470 -0.003 0.000 0.235 284 S C 1.581 176.119 174.600 -0.104 0.000 0.980 284 S CA 0.636 58.782 58.200 -0.090 0.000 0.941 284 S CB 0.057 63.209 63.200 -0.081 0.000 0.763 284 S HN 0.243 nan 8.310 nan 0.000 0.532 285 Q N -0.275 119.461 119.800 -0.107 0.000 2.247 285 Q HA 0.390 4.728 4.340 -0.003 0.000 0.211 285 Q C 1.415 177.357 176.000 -0.097 0.000 0.861 285 Q CA -0.164 55.578 55.803 -0.101 0.000 0.949 285 Q CB 0.026 28.718 28.738 -0.076 0.000 1.115 285 Q HN 0.568 nan 8.270 nan 0.000 0.507 286 I N 1.047 121.551 120.570 -0.110 0.000 2.127 286 I HA -0.339 3.829 4.170 -0.003 0.000 0.241 286 I C 2.710 178.637 176.117 -0.317 0.000 1.075 286 I CA 1.400 62.619 61.300 -0.135 0.000 1.334 286 I CB -0.245 37.663 38.000 -0.153 0.000 1.040 286 I HN 0.316 nan 8.210 nan 0.000 0.405 287 Q N 1.368 120.971 119.800 -0.328 0.000 2.061 287 Q HA -0.247 4.091 4.340 -0.003 0.000 0.204 287 Q C 2.288 178.036 176.000 -0.419 0.000 0.984 287 Q CA 2.343 57.814 55.803 -0.552 0.000 0.846 287 Q CB -0.132 28.555 28.738 -0.084 0.000 0.902 287 Q HN 0.536 nan 8.270 nan 0.000 0.421 288 A N 0.132 122.802 122.820 -0.250 0.000 1.898 288 A HA -0.133 4.185 4.320 -0.003 0.000 0.216 288 A C 2.300 179.865 177.584 -0.032 0.000 1.181 288 A CA 1.925 53.833 52.037 -0.215 0.000 0.620 288 A CB -0.955 17.716 19.000 -0.548 0.000 0.819 288 A HN 0.518 nan 8.150 nan 0.000 0.442 289 T N -0.659 113.844 114.554 -0.085 0.000 2.684 289 T HA -0.208 4.140 4.350 -0.003 0.000 0.267 289 T C 1.917 176.600 174.700 -0.028 0.000 1.036 289 T CA 1.725 63.825 62.100 0.001 0.000 1.148 289 T CB -0.670 68.216 68.868 0.030 0.000 0.863 289 T HN 0.572 nan 8.240 nan 0.000 0.436 290 C N 1.348 120.527 119.300 -0.201 0.000 2.446 290 C HA 0.020 4.478 4.460 -0.003 0.000 0.277 290 C C 2.862 177.781 174.990 -0.118 0.000 1.275 290 C CA 0.193 59.089 59.018 -0.203 0.000 1.727 290 C CB -0.846 26.331 27.740 -0.938 0.000 2.010 290 C HN 0.523 nan 8.230 nan 0.000 0.486 291 E N 1.147 121.245 120.200 -0.170 0.000 2.077 291 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 291 E C 2.188 178.860 176.600 0.119 0.000 0.989 291 E CA 1.543 58.006 56.400 0.106 0.000 0.800 291 E CB -0.562 29.266 29.700 0.214 0.000 0.746 291 E HN 0.840 nan 8.360 nan 0.000 0.452 292 E N 0.300 120.570 120.200 0.118 0.000 2.107 292 E HA -0.104 4.245 4.350 -0.003 0.000 0.191 292 E C 1.830 178.427 176.600 -0.005 0.000 0.982 292 E CA 1.363 57.786 56.400 0.038 0.000 0.809 292 E CB -0.410 29.348 29.700 0.097 0.000 0.756 292 E HN -0.022 nan 8.360 nan 0.000 0.459 293 T N 1.309 115.857 114.554 -0.009 0.000 2.788 293 T HA -0.096 4.252 4.350 -0.003 0.000 0.268 293 T C 1.846 176.560 174.700 0.023 0.000 1.044 293 T CA 1.399 63.419 62.100 -0.132 0.000 1.139 293 T CB -0.098 68.492 68.868 -0.465 0.000 0.867 293 T HN 0.135 nan 8.240 nan 0.000 0.454 294 M N 0.893 120.658 119.600 0.275 0.000 2.106 294 M HA -0.033 4.446 4.480 -0.003 0.000 0.259 294 M C 2.259 178.689 176.300 0.217 0.000 1.068 294 M CA 1.412 56.931 55.300 0.365 0.000 1.100 294 M CB -1.294 31.518 32.600 0.353 0.000 1.351 294 M HN 0.296 nan 8.290 nan 0.000 0.404 295 L N -0.693 120.606 121.223 0.126 0.000 2.083 295 L HA -0.176 4.162 4.340 -0.003 0.000 0.209 295 L C 2.683 179.615 176.870 0.103 0.000 1.083 295 L CA 1.194 56.089 54.840 0.092 0.000 0.752 295 L CB -0.920 41.150 42.059 0.019 0.000 0.899 295 L HN 0.271 nan 8.230 nan 0.000 0.433 296 A N 0.081 122.932 122.820 0.052 0.000 1.897 296 A HA -0.123 4.195 4.320 -0.003 0.000 0.215 296 A C 2.159 179.829 177.584 0.142 0.000 1.181 296 A CA 1.029 53.105 52.037 0.065 0.000 0.620 296 A CB -0.352 18.681 19.000 0.054 0.000 0.821 296 A HN 0.236 nan 8.150 nan 0.000 0.443 297 I N 0.149 120.770 120.570 0.085 0.000 2.226 297 I HA -0.202 3.967 4.170 -0.003 0.000 0.245 297 I C 2.165 178.396 176.117 0.190 0.000 1.100 297 I CA 1.572 62.922 61.300 0.083 0.000 1.374 297 I CB -1.161 36.899 38.000 0.101 0.000 1.057 297 I HN 0.366 nan 8.210 nan 0.000 0.413 298 K N -0.301 120.251 120.400 0.253 0.000 2.148 298 K HA -0.210 4.108 4.320 -0.003 0.000 0.204 298 K C 2.213 178.938 176.600 0.209 0.000 1.050 298 K CA 1.179 57.657 56.287 0.319 0.000 0.942 298 K CB -0.330 32.412 32.500 0.403 0.000 0.724 298 K HN 0.230 nan 8.250 nan 0.000 0.446 299 Y N 1.386 121.736 120.300 0.083 0.000 2.145 299 Y HA -0.264 4.284 4.550 -0.003 0.000 0.286 299 Y C 1.989 177.907 175.900 0.029 0.000 1.145 299 Y CA 1.205 59.328 58.100 0.039 0.000 1.148 299 Y CB -0.124 38.325 38.460 -0.018 0.000 0.981 299 Y HN -0.253 nan 8.280 nan 0.000 0.507 300 V N -0.496 119.526 119.914 0.180 0.000 2.343 300 V HA -0.319 3.799 4.120 -0.003 0.000 0.247 300 V C 2.243 178.338 176.094 0.000 0.000 1.051 300 V CA 2.381 64.737 62.300 0.094 0.000 1.036 300 V CB -1.096 30.800 31.823 0.122 0.000 0.654 300 V HN 0.479 nan 8.190 nan 0.000 0.451 301 T N 0.196 114.718 114.554 -0.054 0.000 2.746 301 T HA -0.211 4.137 4.350 -0.003 0.000 0.267 301 T C 1.881 176.339 174.700 -0.402 0.000 1.039 301 T CA 1.924 63.875 62.100 -0.248 0.000 1.142 301 T CB -0.434 68.191 68.868 -0.405 0.000 0.866 301 T HN 0.487 nan 8.240 nan 0.000 0.444 302 N N 0.262 118.757 118.700 -0.342 0.000 2.120 302 N HA -0.115 4.623 4.740 -0.003 0.000 0.188 302 N C 1.577 177.036 175.510 -0.085 0.000 1.024 302 N CA 1.233 54.226 53.050 -0.094 0.000 0.852 302 N CB -0.411 38.114 38.487 0.063 0.000 1.003 302 N HN 0.511 nan 8.380 nan 0.000 0.424 303 Y N 0.292 120.425 120.300 -0.277 0.000 2.145 303 Y HA -0.144 4.405 4.550 -0.003 0.000 0.286 303 Y C 2.122 177.936 175.900 -0.144 0.000 1.145 303 Y CA 1.578 59.546 58.100 -0.219 0.000 1.148 303 Y CB -0.415 37.844 38.460 -0.334 0.000 0.981 303 Y HN -0.072 nan 8.280 nan 0.000 0.507 304 V N 0.490 120.337 119.914 -0.111 0.000 2.343 304 V HA -0.325 3.793 4.120 -0.003 0.000 0.247 304 V C 2.470 178.500 176.094 -0.107 0.000 1.051 304 V CA 1.997 64.170 62.300 -0.211 0.000 1.036 304 V CB -0.803 30.923 31.823 -0.162 0.000 0.654 304 V HN 0.482 nan 8.190 nan 0.000 0.451 305 L N 0.371 121.535 121.223 -0.099 0.000 2.083 305 L HA -0.121 4.218 4.340 -0.003 0.000 0.209 305 L C 2.350 179.195 176.870 -0.043 0.000 1.083 305 L CA 1.740 56.547 54.840 -0.055 0.000 0.752 305 L CB -0.721 41.318 42.059 -0.033 0.000 0.899 305 L HN 0.495 nan 8.230 nan 0.000 0.433 306 G N -2.627 106.138 108.800 -0.058 0.000 2.848 306 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.208 306 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.208 306 G C 0.225 174.936 174.900 -0.314 0.000 1.152 306 G CA 0.083 45.101 45.100 -0.136 0.000 0.789 306 G HN 0.481 nan 8.290 nan 0.000 0.531 307 H N -0.678 118.245 119.070 -0.245 0.000 2.587 307 H HA 0.434 4.989 4.556 -0.003 0.000 0.245 307 H C 0.401 175.695 175.328 -0.057 0.000 1.238 307 H CA -0.563 55.371 56.048 -0.189 0.000 0.963 307 H CB 0.244 29.817 29.762 -0.317 0.000 1.904 307 H HN 0.096 nan 8.280 nan 0.000 0.584 308 L N 0.000 121.234 121.223 0.019 0.000 2.949 308 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 308 L CA 0.000 54.863 54.840 0.038 0.000 0.813 308 L CB 0.000 42.070 42.059 0.019 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502