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 2piy_1_B 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 0.000 174.902 174.900 0.003 0.000 0.946 6 G CA 0.000 45.105 45.100 0.008 0.000 0.502 7 H N 0.141 119.166 119.070 -0.075 0.000 2.683 7 H HA 0.641 5.197 4.556 0.000 0.000 0.339 7 H C -0.762 174.477 175.328 -0.149 0.000 1.081 7 H CA 0.834 56.796 56.048 -0.143 0.000 1.432 7 H CB 1.500 31.169 29.762 -0.155 0.000 1.462 7 H HN 0.476 nan 8.280 nan 0.000 0.557 8 S N 3.768 119.015 115.700 -0.756 0.000 2.541 8 S HA 0.214 4.684 4.470 0.000 0.000 0.280 8 S C -0.154 174.033 174.600 -0.689 0.000 1.112 8 S CA -0.668 57.234 58.200 -0.496 0.000 0.925 8 S CB 0.721 63.803 63.200 -0.195 0.000 1.067 8 S HN 0.611 nan 8.310 nan 0.000 0.479 9 Y N 1.875 122.022 120.300 -0.255 0.000 2.561 9 Y HA 0.224 4.774 4.550 0.000 0.000 0.291 9 Y C 1.759 177.711 175.900 0.088 0.000 1.141 9 Y CA 0.524 58.577 58.100 -0.079 0.000 1.303 9 Y CB 0.314 38.751 38.460 -0.040 0.000 1.015 9 Y HN 0.669 nan 8.280 nan 0.000 0.547 10 E N 0.134 120.420 120.200 0.143 0.000 2.569 10 E HA 0.151 4.502 4.350 0.000 0.000 0.205 10 E C -0.256 176.291 176.600 -0.088 0.000 1.006 10 E CA 0.062 56.511 56.400 0.082 0.000 0.985 10 E CB 0.355 30.127 29.700 0.119 0.000 1.060 10 E HN 0.296 nan 8.360 nan 0.000 0.460 11 K N 0.258 120.566 120.400 -0.153 0.000 2.443 11 K HA 0.365 4.685 4.320 0.000 0.000 0.251 11 K C -1.183 175.302 176.600 -0.192 0.000 0.972 11 K CA -0.935 55.235 56.287 -0.195 0.000 0.833 11 K CB 1.574 34.025 32.500 -0.082 0.000 1.317 11 K HN -0.103 nan 8.250 nan 0.000 0.441 12 Y N 1.168 121.568 120.300 0.166 0.000 2.402 12 Y HA 0.146 4.696 4.550 0.000 0.000 0.333 12 Y C 0.447 176.497 175.900 0.250 0.000 1.076 12 Y CA -0.357 57.878 58.100 0.225 0.000 1.299 12 Y CB 0.350 39.022 38.460 0.353 0.000 1.197 12 Y HN 0.285 nan 8.280 nan 0.000 0.517 13 N N 3.149 121.989 118.700 0.233 0.000 2.399 13 N HA 0.143 4.884 4.740 0.000 0.000 0.295 13 N C -0.558 174.782 175.510 -0.283 0.000 1.048 13 N CA -0.731 52.298 53.050 -0.034 0.000 0.886 13 N CB 1.351 39.767 38.487 -0.117 0.000 1.185 13 N HN 0.676 nan 8.380 nan 0.000 0.487 14 N N 0.418 118.572 118.700 -0.910 0.000 2.317 14 N HA -0.034 4.706 4.740 0.000 0.000 0.245 14 N C 1.075 176.360 175.510 -0.375 0.000 1.294 14 N CA -0.527 51.711 53.050 -1.354 0.000 0.924 14 N CB 0.953 38.506 38.487 -1.558 0.000 1.186 14 N HN 0.673 nan 8.380 nan 0.000 0.495 15 W N 0.350 121.446 121.300 -0.340 0.000 2.358 15 W HA -0.187 4.473 4.660 0.000 0.000 0.303 15 W C 1.387 177.891 176.519 -0.026 0.000 1.208 15 W CA 1.712 59.046 57.345 -0.018 0.000 1.274 15 W CB 0.070 29.575 29.460 0.075 0.000 1.138 15 W HN 0.829 nan 8.180 nan 0.000 0.515 16 E N -0.254 119.802 120.200 -0.241 0.000 2.118 16 E HA -0.224 4.126 4.350 0.000 0.000 0.195 16 E C 1.922 178.336 176.600 -0.310 0.000 0.992 16 E CA 2.271 58.493 56.400 -0.297 0.000 0.804 16 E CB -0.263 29.351 29.700 -0.144 0.000 0.741 16 E HN 0.073 nan 8.360 nan 0.000 0.458 17 T N 0.953 115.357 114.554 -0.251 0.000 2.812 17 T HA -0.040 4.310 4.350 0.000 0.000 0.264 17 T C 1.896 176.523 174.700 -0.121 0.000 1.042 17 T CA 1.072 63.078 62.100 -0.156 0.000 1.140 17 T CB -0.106 68.685 68.868 -0.128 0.000 0.870 17 T HN 0.185 nan 8.240 nan 0.000 0.445 18 I N 1.099 121.560 120.570 -0.182 0.000 2.226 18 I HA -0.168 4.002 4.170 0.000 0.000 0.245 18 I C 2.743 178.706 176.117 -0.256 0.000 1.100 18 I CA 1.413 62.641 61.300 -0.121 0.000 1.374 18 I CB -0.393 37.581 38.000 -0.044 0.000 1.057 18 I HN 0.347 nan 8.210 nan 0.000 0.413 19 E N 1.547 121.303 120.200 -0.741 0.000 2.058 19 E HA -0.273 4.077 4.350 0.000 0.000 0.194 19 E C 2.257 178.607 176.600 -0.416 0.000 0.997 19 E CA 1.606 57.583 56.400 -0.705 0.000 0.801 19 E CB -0.080 29.139 29.700 -0.802 0.000 0.746 19 E HN 0.469 nan 8.360 nan 0.000 0.450 20 A N 0.420 123.063 122.820 -0.295 0.000 1.972 20 A HA -0.185 4.135 4.320 0.000 0.000 0.219 20 A C 1.871 179.342 177.584 -0.189 0.000 1.169 20 A CA 1.375 53.288 52.037 -0.207 0.000 0.635 20 A CB -1.133 17.783 19.000 -0.139 0.000 0.810 20 A HN 0.730 nan 8.150 nan 0.000 0.446 21 W N 1.760 122.844 121.300 -0.359 0.000 2.388 21 W HA -0.203 4.457 4.660 0.000 0.000 0.294 21 W C 2.411 178.715 176.519 -0.357 0.000 1.212 21 W CA 2.735 59.825 57.345 -0.425 0.000 1.271 21 W CB -0.497 28.571 29.460 -0.653 0.000 1.126 21 W HN 0.390 nan 8.180 nan 0.000 0.535 22 T N -1.006 113.258 114.554 -0.483 0.000 2.788 22 T HA -0.244 4.106 4.350 0.000 0.000 0.268 22 T C 1.751 176.069 174.700 -0.636 0.000 1.044 22 T CA 1.705 63.366 62.100 -0.731 0.000 1.139 22 T CB -0.428 68.117 68.868 -0.539 0.000 0.867 22 T HN 0.056 nan 8.240 nan 0.000 0.454 23 K N 1.358 121.455 120.400 -0.505 0.000 2.031 23 K HA 0.002 4.322 4.320 0.000 0.000 0.205 23 K C 2.542 178.940 176.600 -0.337 0.000 1.049 23 K CA 1.706 57.770 56.287 -0.372 0.000 0.939 23 K CB -0.731 31.598 32.500 -0.284 0.000 0.717 23 K HN 0.482 nan 8.250 nan 0.000 0.438 24 Q N -0.028 119.561 119.800 -0.352 0.000 2.050 24 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 24 Q C 1.977 177.776 176.000 -0.336 0.000 0.980 24 Q CA 1.928 57.558 55.803 -0.287 0.000 0.840 24 Q CB -0.545 28.054 28.738 -0.232 0.000 0.898 24 Q HN 0.161 nan 8.270 nan 0.000 0.424 25 V N -0.056 119.526 119.914 -0.553 0.000 2.515 25 V HA -0.213 3.907 4.120 0.000 0.000 0.250 25 V C 1.759 177.634 176.094 -0.365 0.000 1.058 25 V CA 2.361 64.360 62.300 -0.501 0.000 1.064 25 V CB -0.496 30.819 31.823 -0.847 0.000 0.675 25 V HN 0.600 nan 8.190 nan 0.000 0.461 26 T N -0.430 113.894 114.554 -0.384 0.000 2.770 26 T HA -0.126 4.224 4.350 0.000 0.000 0.263 26 T C 2.042 176.632 174.700 -0.182 0.000 1.039 26 T CA 1.781 63.727 62.100 -0.257 0.000 1.142 26 T CB -0.253 68.467 68.868 -0.247 0.000 0.868 26 T HN 0.540 nan 8.240 nan 0.000 0.435 27 S N 1.326 116.917 115.700 -0.182 0.000 2.399 27 S HA -0.092 4.378 4.470 0.000 0.000 0.231 27 S C 1.933 176.468 174.600 -0.108 0.000 1.022 27 S CA 0.964 59.087 58.200 -0.129 0.000 0.983 27 S CB -0.251 62.875 63.200 -0.124 0.000 0.803 27 S HN 0.587 nan 8.310 nan 0.000 0.480 28 E N 0.857 120.983 120.200 -0.123 0.000 2.435 28 E HA 0.088 4.439 4.350 0.000 0.000 0.195 28 E C -0.020 176.531 176.600 -0.080 0.000 1.029 28 E CA 0.299 56.644 56.400 -0.092 0.000 0.865 28 E CB 0.146 29.791 29.700 -0.091 0.000 0.833 28 E HN 0.354 nan 8.360 nan 0.000 0.510 29 N N 0.376 119.017 118.700 -0.098 0.000 2.646 29 N HA 0.097 4.837 4.740 0.000 0.000 0.296 29 N C -2.384 173.073 175.510 -0.089 0.000 1.886 29 N CA -0.692 52.306 53.050 -0.087 0.000 0.855 29 N CB 1.273 39.703 38.487 -0.096 0.000 1.336 29 N HN 0.010 nan 8.380 nan 0.000 0.496 30 P HA -0.089 nan 4.420 nan 0.000 0.222 30 P C 0.907 178.168 177.300 -0.064 0.000 1.147 30 P CA 1.181 64.240 63.100 -0.068 0.000 0.790 30 P CB 0.172 31.840 31.700 -0.054 0.000 0.780 31 D N -1.230 119.129 120.400 -0.068 0.000 2.355 31 D HA -0.039 4.601 4.640 0.000 0.000 0.218 31 D C 1.444 177.669 176.300 -0.126 0.000 1.004 31 D CA 0.671 54.625 54.000 -0.077 0.000 0.880 31 D CB -0.536 40.228 40.800 -0.059 0.000 0.911 31 D HN 0.251 nan 8.370 nan 0.000 0.528 32 L N -0.887 120.256 121.223 -0.132 0.000 3.076 32 L HA 0.351 4.691 4.340 0.000 0.000 0.271 32 L C 0.221 177.026 176.870 -0.109 0.000 1.152 32 L CA 0.021 54.759 54.840 -0.171 0.000 0.996 32 L CB 1.129 43.059 42.059 -0.214 0.000 1.453 32 L HN -0.162 nan 8.230 nan 0.000 0.571 33 I N 0.055 120.570 120.570 -0.092 0.000 2.533 33 I HA 0.278 4.448 4.170 0.000 0.000 0.290 33 I C -0.434 175.646 176.117 -0.062 0.000 1.056 33 I CA -0.415 60.840 61.300 -0.076 0.000 1.057 33 I CB 2.248 40.181 38.000 -0.110 0.000 1.240 33 I HN -0.051 nan 8.210 nan 0.000 0.423 34 S N 5.815 121.498 115.700 -0.028 0.000 2.482 34 S HA 0.655 5.125 4.470 0.000 0.000 0.303 34 S C -0.682 173.926 174.600 0.013 0.000 1.091 34 S CA -0.915 57.282 58.200 -0.006 0.000 1.057 34 S CB 2.349 65.567 63.200 0.030 0.000 1.031 34 S HN 0.704 nan 8.310 nan 0.000 0.485 35 R N 1.445 121.944 120.500 -0.000 0.000 2.393 35 R HA 0.638 4.979 4.340 0.000 0.000 0.310 35 R C -0.520 175.833 176.300 0.089 0.000 0.968 35 R CA -0.213 55.901 56.100 0.023 0.000 0.867 35 R CB 1.238 31.498 30.300 -0.067 0.000 1.124 35 R HN 0.965 nan 8.270 nan 0.000 0.450 36 T N 0.125 114.765 114.554 0.144 0.000 2.887 36 T HA 0.765 5.115 4.350 0.000 0.000 0.292 36 T C -0.728 174.097 174.700 0.209 0.000 1.087 36 T CA -0.957 61.241 62.100 0.163 0.000 1.009 36 T CB 1.855 70.815 68.868 0.154 0.000 1.203 36 T HN 0.578 nan 8.240 nan 0.000 0.518 37 A N 0.954 123.868 122.820 0.157 0.000 2.330 37 A HA 0.710 5.030 4.320 0.000 0.000 0.327 37 A C 0.894 178.509 177.584 0.052 0.000 1.155 37 A CA -1.161 50.917 52.037 0.068 0.000 0.803 37 A CB 0.125 19.116 19.000 -0.016 0.000 1.208 37 A HN 1.131 nan 8.150 nan 0.000 0.477 38 I N -0.297 120.288 120.570 0.025 0.000 3.956 38 I HA 0.589 4.759 4.170 0.000 0.000 0.333 38 I C 0.589 176.729 176.117 0.039 0.000 1.302 38 I CA 0.268 61.603 61.300 0.058 0.000 1.122 38 I CB 0.010 38.039 38.000 0.047 0.000 1.013 38 I HN 0.742 nan 8.210 nan 0.000 0.405 39 G N 1.072 109.869 108.800 -0.005 0.000 2.327 39 G HA2 0.354 4.314 3.960 0.000 0.000 0.291 39 G HA3 0.354 4.314 3.960 0.000 0.000 0.291 39 G C -0.987 173.879 174.900 -0.055 0.000 1.290 39 G CA -0.084 45.005 45.100 -0.020 0.000 0.857 39 G HN 0.251 nan 8.290 nan 0.000 0.520 40 T N -1.872 112.651 114.554 -0.052 0.000 2.908 40 T HA 0.768 5.118 4.350 0.000 0.000 0.290 40 T C 0.682 175.348 174.700 -0.056 0.000 1.034 40 T CA 0.359 62.421 62.100 -0.064 0.000 1.010 40 T CB 1.506 70.342 68.868 -0.054 0.000 1.068 40 T HN 1.584 nan 8.240 nan 0.000 0.481 41 T N -0.270 114.247 114.554 -0.062 0.000 2.770 41 T HA 0.323 4.673 4.350 0.000 0.000 0.281 41 T C 0.921 175.639 174.700 0.030 0.000 0.981 41 T CA -0.719 61.366 62.100 -0.025 0.000 0.955 41 T CB 0.159 68.994 68.868 -0.054 0.000 1.060 41 T HN 0.502 nan 8.240 nan 0.000 0.531 42 F N 0.476 120.389 119.950 -0.062 0.000 2.161 42 F HA 0.064 4.591 4.527 0.000 0.000 0.300 42 F C 1.710 177.489 175.800 -0.036 0.000 1.089 42 F CA 1.411 59.385 58.000 -0.044 0.000 1.282 42 F CB -0.378 38.602 39.000 -0.034 0.000 1.010 42 F HN 0.413 nan 8.300 nan 0.000 0.485 43 L N -0.519 120.715 121.223 0.019 0.000 2.611 43 L HA 0.294 4.634 4.340 0.000 0.000 0.229 43 L C 1.483 178.313 176.870 -0.067 0.000 1.137 43 L CA 0.524 55.330 54.840 -0.058 0.000 0.901 43 L CB -0.639 41.449 42.059 0.049 0.000 1.098 43 L HN 0.387 nan 8.230 nan 0.000 0.456 44 G N -0.213 108.542 108.800 -0.074 0.000 2.132 44 G HA2 -0.236 3.724 3.960 0.000 0.000 0.234 44 G HA3 -0.236 3.724 3.960 0.000 0.000 0.234 44 G C 0.075 174.963 174.900 -0.020 0.000 0.989 44 G CA -0.384 44.683 45.100 -0.056 0.000 0.676 44 G HN 0.359 nan 8.290 nan 0.000 0.522 45 N N 0.466 119.150 118.700 -0.027 0.000 2.513 45 N HA 0.236 4.977 4.740 0.000 0.000 0.274 45 N C 0.096 175.570 175.510 -0.059 0.000 1.189 45 N CA -0.154 52.897 53.050 0.002 0.000 0.975 45 N CB 0.395 38.827 38.487 -0.091 0.000 1.157 45 N HN 0.469 nan 8.380 nan 0.000 0.465 46 N N 0.661 119.330 118.700 -0.051 0.000 2.444 46 N HA 0.242 4.983 4.740 0.000 0.000 0.271 46 N C -0.292 174.951 175.510 -0.445 0.000 1.069 46 N CA -0.245 52.620 53.050 -0.307 0.000 0.965 46 N CB 1.115 39.280 38.487 -0.537 0.000 1.092 46 N HN 0.364 nan 8.380 nan 0.000 0.476 47 I N 3.867 124.255 120.570 -0.305 0.000 2.278 47 I HA 0.096 4.266 4.170 0.000 0.000 0.296 47 I C -0.439 175.602 176.117 -0.127 0.000 1.121 47 I CA -0.383 60.814 61.300 -0.173 0.000 1.267 47 I CB -0.464 37.484 38.000 -0.086 0.000 1.447 47 I HN 0.378 nan 8.210 nan 0.000 0.509 48 Y N 5.932 126.353 120.300 0.200 0.000 2.336 48 Y HA 0.404 4.954 4.550 0.000 0.000 0.331 48 Y C 0.011 175.968 175.900 0.095 0.000 1.211 48 Y CA -0.508 57.682 58.100 0.150 0.000 1.346 48 Y CB 0.735 39.304 38.460 0.182 0.000 1.271 48 Y HN 0.395 nan 8.280 nan 0.000 0.538 49 L N 4.007 125.358 121.223 0.214 0.000 2.385 49 L HA 0.572 4.912 4.340 0.000 0.000 0.273 49 L C -1.614 175.323 176.870 0.113 0.000 0.990 49 L CA -0.605 54.288 54.840 0.088 0.000 0.821 49 L CB 1.358 43.371 42.059 -0.077 0.000 1.279 49 L HN 0.524 nan 8.230 nan 0.000 0.412 50 L N 4.797 126.078 121.223 0.097 0.000 2.287 50 L HA 0.506 4.847 4.340 0.000 0.000 0.287 50 L C -0.146 176.788 176.870 0.107 0.000 1.022 50 L CA -0.588 54.297 54.840 0.075 0.000 0.814 50 L CB 1.393 43.475 42.059 0.037 0.000 1.217 50 L HN 0.582 nan 8.230 nan 0.000 0.420 51 K N 3.607 124.065 120.400 0.097 0.000 2.268 51 K HA 0.451 4.771 4.320 0.000 0.000 0.276 51 K C -1.153 175.440 176.600 -0.012 0.000 1.080 51 K CA -0.459 55.834 56.287 0.009 0.000 0.910 51 K CB 0.998 33.523 32.500 0.041 0.000 1.163 51 K HN 0.365 nan 8.250 nan 0.000 0.465 52 V N 3.416 123.349 119.914 0.033 0.000 2.370 52 V HA 0.766 4.886 4.120 0.000 0.000 0.283 52 V C 0.381 176.528 176.094 0.089 0.000 1.023 52 V CA -0.307 62.046 62.300 0.088 0.000 0.857 52 V CB 1.028 32.979 31.823 0.214 0.000 0.985 52 V HN 1.014 nan 8.190 nan 0.000 0.443 53 G N 3.675 112.468 108.800 -0.012 0.000 2.347 53 G HA2 0.361 4.321 3.960 0.000 0.000 0.303 53 G HA3 0.361 4.321 3.960 0.000 0.000 0.303 53 G C -1.619 173.196 174.900 -0.142 0.000 1.481 53 G CA -1.056 44.011 45.100 -0.055 0.000 0.914 53 G HN 0.647 nan 8.290 nan 0.000 0.638 54 K N 1.359 121.659 120.400 -0.166 0.000 2.316 54 K HA 0.591 4.912 4.320 0.000 0.000 0.289 54 K C -2.169 174.388 176.600 -0.072 0.000 1.070 54 K CA -1.981 54.209 56.287 -0.161 0.000 0.928 54 K CB 0.569 32.989 32.500 -0.132 0.000 1.039 54 K HN 0.219 nan 8.250 nan 0.000 0.480 55 P HA 0.175 nan 4.420 nan 0.000 0.265 55 P C -0.534 176.759 177.300 -0.013 0.000 1.187 55 P CA -0.010 63.073 63.100 -0.029 0.000 0.766 55 P CB 0.961 32.649 31.700 -0.021 0.000 0.820 56 G N 2.425 111.223 108.800 -0.002 0.000 2.523 56 G HA2 0.516 4.476 3.960 0.000 0.000 0.291 56 G HA3 0.516 4.476 3.960 0.000 0.000 0.291 56 G C -3.235 171.672 174.900 0.012 0.000 1.450 56 G CA -0.892 44.211 45.100 0.005 0.000 0.790 56 G HN 0.325 nan 8.290 nan 0.000 0.496 57 P HA 0.182 nan 4.420 nan 0.000 0.279 57 P C 0.184 177.495 177.300 0.019 0.000 1.239 57 P CA -0.158 62.952 63.100 0.017 0.000 0.789 57 P CB 0.715 32.424 31.700 0.014 0.000 0.933 58 N N 0.725 119.439 118.700 0.025 0.000 2.707 58 N HA -0.222 4.519 4.740 0.000 0.000 0.253 58 N C -0.902 174.624 175.510 0.026 0.000 0.998 58 N CA 0.798 53.864 53.050 0.026 0.000 0.751 58 N CB -1.698 36.801 38.487 0.020 0.000 0.920 58 N HN 0.550 nan 8.380 nan 0.000 0.539 59 K N 0.852 121.268 120.400 0.027 0.000 2.249 59 K HA 0.347 4.667 4.320 0.000 0.000 0.280 59 K C -1.721 174.898 176.600 0.032 0.000 1.033 59 K CA -1.309 54.989 56.287 0.018 0.000 0.946 59 K CB 0.853 33.353 32.500 -0.000 0.000 1.005 59 K HN 0.212 nan 8.250 nan 0.000 0.469 60 P HA 0.149 nan 4.420 nan 0.000 0.274 60 P C -1.242 176.074 177.300 0.028 0.000 1.256 60 P CA -0.464 62.662 63.100 0.043 0.000 0.795 60 P CB 0.945 32.666 31.700 0.034 0.000 1.038 61 A N 0.810 123.681 122.820 0.085 0.000 2.556 61 A HA 0.742 5.062 4.320 0.000 0.000 0.294 61 A C -0.940 176.736 177.584 0.154 0.000 1.091 61 A CA -0.775 51.319 52.037 0.095 0.000 0.704 61 A CB 1.143 20.324 19.000 0.301 0.000 1.300 61 A HN 0.432 nan 8.150 nan 0.000 0.406 62 I N 0.915 121.552 120.570 0.113 0.000 2.433 62 I HA 0.398 4.568 4.170 0.000 0.000 0.292 62 I C -1.166 175.211 176.117 0.432 0.000 1.001 62 I CA -0.349 61.104 61.300 0.256 0.000 1.119 62 I CB 1.820 39.921 38.000 0.169 0.000 1.289 62 I HN 0.680 nan 8.210 nan 0.000 0.438 63 F N 7.657 127.823 119.950 0.360 0.000 2.427 63 F HA 0.639 5.166 4.527 0.000 0.000 0.346 63 F C -0.396 175.518 175.800 0.189 0.000 1.120 63 F CA -0.533 57.701 58.000 0.390 0.000 1.033 63 F CB 1.325 40.620 39.000 0.491 0.000 1.126 63 F HN 0.378 nan 8.300 nan 0.000 0.462 64 M N 6.715 126.186 119.600 -0.215 0.000 2.327 64 M HA 0.348 4.829 4.480 0.000 0.000 0.298 64 M C -2.092 174.046 176.300 -0.269 0.000 1.065 64 M CA -0.464 54.719 55.300 -0.195 0.000 0.916 64 M CB 1.627 34.087 32.600 -0.233 0.000 1.630 64 M HN 0.719 nan 8.290 nan 0.000 0.442 65 D N 3.144 123.512 120.400 -0.053 0.000 2.419 65 D HA 0.725 5.365 4.640 0.000 0.000 0.234 65 D C -1.360 174.979 176.300 0.064 0.000 1.014 65 D CA -0.481 53.567 54.000 0.079 0.000 0.919 65 D CB 1.909 42.958 40.800 0.415 0.000 1.366 65 D HN 0.637 nan 8.370 nan 0.000 0.490 66 c N -0.550 118.089 118.600 0.065 0.000 2.971 66 c HA 0.896 5.466 4.570 0.000 0.000 0.310 66 c C 1.054 175.071 174.090 -0.122 0.000 1.285 66 c CA 0.028 56.344 56.329 -0.021 0.000 1.593 66 c CB 0.919 43.422 42.510 -0.011 0.000 2.076 66 c HN 1.146 nan 8.230 nan 0.000 0.472 67 G N 0.499 109.074 108.800 -0.376 0.000 2.176 67 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 67 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 67 G C 0.290 175.139 174.900 -0.086 0.000 1.024 67 G CA 0.402 45.133 45.100 -0.615 0.000 0.755 67 G HN 0.637 nan 8.290 nan 0.000 0.507 68 F N 0.342 120.128 119.950 -0.274 0.000 2.095 68 F HA 0.077 4.604 4.527 0.000 0.000 0.298 68 F C 1.932 177.668 175.800 -0.107 0.000 1.104 68 F CA 1.757 59.625 58.000 -0.220 0.000 1.232 68 F CB -0.127 38.627 39.000 -0.410 0.000 0.987 68 F HN 0.457 nan 8.300 nan 0.000 0.475 69 H N -1.655 117.541 119.070 0.210 0.000 2.476 69 H HA 0.446 5.002 4.556 0.000 0.000 0.328 69 H C 0.921 176.424 175.328 0.291 0.000 1.073 69 H CA -0.261 55.914 56.048 0.211 0.000 1.229 69 H CB 1.589 31.470 29.762 0.199 0.000 1.432 69 H HN 0.096 nan 8.280 nan 0.000 0.477 70 A N 3.938 127.030 122.820 0.453 0.000 1.908 70 A HA -0.205 4.115 4.320 0.000 0.000 0.218 70 A C 2.158 180.141 177.584 0.664 0.000 1.181 70 A CA 1.551 53.951 52.037 0.604 0.000 0.627 70 A CB -0.299 19.064 19.000 0.606 0.000 0.818 70 A HN 0.862 nan 8.150 nan 0.000 0.445 71 R N 0.121 120.810 120.500 0.315 0.000 2.299 71 R HA 0.068 4.408 4.340 0.000 0.000 0.197 71 R C -0.274 176.090 176.300 0.107 0.000 0.971 71 R CA 0.740 56.869 56.100 0.049 0.000 1.030 71 R CB -0.286 29.805 30.300 -0.348 0.000 0.932 71 R HN 0.489 nan 8.270 nan 0.000 0.477 72 E N 1.123 121.562 120.200 0.398 0.000 2.110 72 E HA -0.011 4.339 4.350 0.000 0.000 0.300 72 E C -0.287 176.720 176.600 0.679 0.000 1.278 72 E CA -0.504 56.200 56.400 0.508 0.000 1.365 72 E CB 0.018 30.006 29.700 0.480 0.000 1.283 72 E HN 0.348 nan 8.360 nan 0.000 0.490 73 W N 0.404 121.828 121.300 0.207 0.000 2.392 73 W HA -0.126 4.534 4.660 0.000 0.000 0.279 73 W C 1.765 178.452 176.519 0.280 0.000 1.225 73 W CA 0.035 57.420 57.345 0.067 0.000 1.233 73 W CB -0.403 28.758 29.460 -0.497 0.000 1.122 73 W HN 0.422 nan 8.180 nan 0.000 0.561 74 I N -0.118 120.768 120.570 0.527 0.000 2.614 74 I HA -0.213 3.957 4.170 0.000 0.000 0.258 74 I C 2.608 179.022 176.117 0.496 0.000 1.189 74 I CA 1.560 63.203 61.300 0.571 0.000 1.462 74 I CB -0.822 37.442 38.000 0.439 0.000 1.092 74 I HN -0.143 nan 8.210 nan 0.000 0.442 75 S N 0.131 116.112 115.700 0.469 0.000 2.348 75 S HA -0.278 4.192 4.470 0.000 0.000 0.221 75 S C 2.112 176.895 174.600 0.305 0.000 1.033 75 S CA 1.937 60.334 58.200 0.327 0.000 1.010 75 S CB -0.476 62.824 63.200 0.166 0.000 0.891 75 S HN 0.661 nan 8.310 nan 0.000 0.442 76 H N 1.390 120.581 119.070 0.201 0.000 2.352 76 H HA 0.110 4.666 4.556 0.000 0.000 0.299 76 H C 2.425 177.845 175.328 0.155 0.000 1.097 76 H CA 1.442 57.547 56.048 0.096 0.000 1.311 76 H CB -0.906 28.794 29.762 -0.102 0.000 1.377 76 H HN 0.500 nan 8.280 nan 0.000 0.504 77 A N 0.503 123.579 122.820 0.427 0.000 1.933 77 A HA -0.181 4.139 4.320 0.000 0.000 0.218 77 A C 2.180 179.970 177.584 0.343 0.000 1.175 77 A CA 1.498 53.749 52.037 0.356 0.000 0.628 77 A CB -0.956 18.310 19.000 0.444 0.000 0.814 77 A HN 0.427 nan 8.150 nan 0.000 0.444 78 F N 0.118 120.214 119.950 0.243 0.000 2.146 78 F HA -0.174 4.353 4.527 0.000 0.000 0.298 78 F C 2.420 178.375 175.800 0.257 0.000 1.096 78 F CA 1.323 59.458 58.000 0.224 0.000 1.275 78 F CB -0.705 38.372 39.000 0.128 0.000 1.008 78 F HN 0.283 nan 8.300 nan 0.000 0.480 79 c N 0.499 119.126 118.600 0.047 0.000 2.413 79 c HA -0.205 4.365 4.570 0.000 0.000 0.277 79 c C 2.743 176.870 174.090 0.062 0.000 1.265 79 c CA 1.444 57.755 56.329 -0.029 0.000 1.752 79 c CB -1.237 41.315 42.510 0.069 0.000 1.998 79 c HN 0.570 nan 8.230 nan 0.000 0.489 80 Q N -1.236 118.581 119.800 0.029 0.000 2.046 80 Q HA -0.198 4.142 4.340 0.000 0.000 0.200 80 Q C 2.270 178.440 176.000 0.284 0.000 0.975 80 Q CA 1.532 57.288 55.803 -0.078 0.000 0.836 80 Q CB -0.306 28.132 28.738 -0.501 0.000 0.896 80 Q HN 0.824 nan 8.270 nan 0.000 0.428 81 W N 0.659 122.002 121.300 0.070 0.000 2.338 81 W HA -0.261 4.399 4.660 0.000 0.000 0.304 81 W C 1.857 178.302 176.519 -0.123 0.000 1.212 81 W CA 1.365 58.714 57.345 0.006 0.000 1.264 81 W CB -0.471 28.981 29.460 -0.014 0.000 1.142 81 W HN 0.180 nan 8.180 nan 0.000 0.512 82 F N 0.984 120.825 119.950 -0.182 0.000 2.134 82 F HA -0.250 4.277 4.527 0.000 0.000 0.299 82 F C 2.198 177.911 175.800 -0.145 0.000 1.097 82 F CA 2.506 60.345 58.000 -0.270 0.000 1.264 82 F CB -0.836 37.847 39.000 -0.528 0.000 1.001 82 F HN -0.309 nan 8.300 nan 0.000 0.479 83 V N 1.133 121.142 119.914 0.159 0.000 2.343 83 V HA -0.301 3.820 4.120 0.000 0.000 0.247 83 V C 2.587 178.657 176.094 -0.040 0.000 1.051 83 V CA 2.301 64.679 62.300 0.130 0.000 1.036 83 V CB -0.847 31.206 31.823 0.383 0.000 0.654 83 V HN 0.358 nan 8.190 nan 0.000 0.451 84 R N 0.286 120.748 120.500 -0.062 0.000 2.066 84 R HA -0.235 4.105 4.340 0.000 0.000 0.232 84 R C 2.346 178.445 176.300 -0.335 0.000 1.131 84 R CA 2.075 58.024 56.100 -0.251 0.000 0.955 84 R CB -0.255 29.643 30.300 -0.669 0.000 0.851 84 R HN 0.572 nan 8.270 nan 0.000 0.432 85 E N 0.424 120.370 120.200 -0.423 0.000 2.085 85 E HA -0.181 4.169 4.350 0.000 0.000 0.194 85 E C 1.683 178.121 176.600 -0.271 0.000 0.994 85 E CA 1.778 57.974 56.400 -0.339 0.000 0.801 85 E CB -0.226 29.305 29.700 -0.282 0.000 0.743 85 E HN 0.459 nan 8.360 nan 0.000 0.453 86 A N 0.354 122.943 122.820 -0.385 0.000 1.858 86 A HA -0.169 4.151 4.320 0.000 0.000 0.216 86 A C 2.522 180.056 177.584 -0.083 0.000 1.190 86 A CA 2.407 54.273 52.037 -0.286 0.000 0.617 86 A CB -1.158 17.595 19.000 -0.411 0.000 0.827 86 A HN 0.426 nan 8.150 nan 0.000 0.443 87 V N -2.343 117.517 119.914 -0.091 0.000 2.719 87 V HA -0.037 4.083 4.120 0.000 0.000 0.252 87 V C 2.171 178.282 176.094 0.027 0.000 1.065 87 V CA 1.579 63.864 62.300 -0.025 0.000 1.086 87 V CB -0.771 31.019 31.823 -0.055 0.000 0.700 87 V HN 0.435 nan 8.190 nan 0.000 0.467 88 L N 1.526 122.732 121.223 -0.029 0.000 2.179 88 L HA -0.037 4.303 4.340 0.000 0.000 0.208 88 L C 2.771 179.688 176.870 0.078 0.000 1.096 88 L CA 1.926 56.760 54.840 -0.009 0.000 0.779 88 L CB -0.739 41.255 42.059 -0.108 0.000 0.922 88 L HN 0.633 nan 8.230 nan 0.000 0.443 89 T N -4.465 110.129 114.554 0.067 0.000 3.081 89 T HA -0.078 4.272 4.350 0.000 0.000 0.250 89 T C 0.593 175.384 174.700 0.153 0.000 1.100 89 T CA -0.299 61.874 62.100 0.121 0.000 1.038 89 T CB -0.408 68.480 68.868 0.034 0.000 0.962 89 T HN 0.115 nan 8.240 nan 0.000 0.516 90 Y N 2.543 122.860 120.300 0.028 0.000 2.632 90 Y HA 0.369 4.919 4.550 0.000 0.000 0.329 90 Y C 1.398 177.201 175.900 -0.161 0.000 1.174 90 Y CA 0.773 58.848 58.100 -0.041 0.000 1.469 90 Y CB -0.225 38.214 38.460 -0.035 0.000 1.242 90 Y HN 0.412 nan 8.280 nan 0.000 0.540 91 G N 3.722 111.925 108.800 -0.995 0.000 2.176 91 G HA2 -0.339 3.621 3.960 0.000 0.000 0.232 91 G HA3 -0.339 3.621 3.960 0.000 0.000 0.232 91 G C 0.171 174.468 174.900 -1.004 0.000 0.986 91 G CA 0.559 45.023 45.100 -1.060 0.000 0.643 91 G HN 0.726 nan 8.290 nan 0.000 0.522 92 Y N -0.574 119.592 120.300 -0.223 0.000 2.784 92 Y HA 0.419 4.969 4.550 0.000 0.000 0.267 92 Y C 1.173 176.994 175.900 -0.132 0.000 1.117 92 Y CA 0.135 58.148 58.100 -0.145 0.000 1.231 92 Y CB 0.511 38.911 38.460 -0.101 0.000 1.441 92 Y HN 0.169 nan 8.280 nan 0.000 0.469 93 E N 1.864 122.074 120.200 0.017 0.000 2.167 93 E HA 0.103 4.453 4.350 0.000 0.000 0.284 93 E C 0.848 177.367 176.600 -0.135 0.000 1.016 93 E CA 0.373 56.753 56.400 -0.034 0.000 0.817 93 E CB 1.642 31.342 29.700 -0.001 0.000 1.080 93 E HN 0.371 nan 8.360 nan 0.000 0.397 94 S N 4.966 120.556 115.700 -0.183 0.000 2.382 94 S HA -0.183 4.287 4.470 0.000 0.000 0.228 94 S C 1.485 175.848 174.600 -0.395 0.000 1.027 94 S CA 0.958 58.978 58.200 -0.300 0.000 0.991 94 S CB -0.323 62.666 63.200 -0.352 0.000 0.823 94 S HN 0.630 nan 8.310 nan 0.000 0.469 95 H N 0.365 119.250 119.070 -0.309 0.000 2.333 95 H HA 0.096 4.652 4.556 0.000 0.000 0.302 95 H C 2.187 176.906 175.328 -1.015 0.000 1.075 95 H CA 1.810 57.494 56.048 -0.607 0.000 1.348 95 H CB -0.504 28.938 29.762 -0.533 0.000 1.393 95 H HN 0.474 nan 8.280 nan 0.000 0.509 96 M N 0.880 120.189 119.600 -0.485 0.000 2.213 96 M HA -0.115 4.365 4.480 0.000 0.000 0.263 96 M C 1.984 178.279 176.300 -0.008 0.000 1.062 96 M CA 1.390 56.562 55.300 -0.214 0.000 1.105 96 M CB -0.444 32.155 32.600 -0.001 0.000 1.385 96 M HN 0.031 nan 8.290 nan 0.000 0.417 97 T N -0.042 114.442 114.554 -0.117 0.000 2.708 97 T HA -0.184 4.166 4.350 0.000 0.000 0.266 97 T C 1.685 176.396 174.700 0.018 0.000 1.037 97 T CA 1.766 63.797 62.100 -0.116 0.000 1.146 97 T CB -0.317 68.334 68.868 -0.361 0.000 0.865 97 T HN 0.609 nan 8.240 nan 0.000 0.435 98 E N 0.351 120.502 120.200 -0.082 0.000 2.077 98 E HA -0.113 4.237 4.350 0.000 0.000 0.193 98 E C 1.877 178.609 176.600 0.220 0.000 0.989 98 E CA 0.982 57.395 56.400 0.021 0.000 0.800 98 E CB -0.266 29.413 29.700 -0.035 0.000 0.746 98 E HN 0.633 nan 8.360 nan 0.000 0.452 99 F N 0.702 120.738 119.950 0.142 0.000 2.069 99 F HA -0.235 4.293 4.527 0.000 0.000 0.298 99 F C 2.329 178.189 175.800 0.100 0.000 1.113 99 F CA 0.524 58.612 58.000 0.148 0.000 1.214 99 F CB -0.136 39.057 39.000 0.322 0.000 0.978 99 F HN 0.082 nan 8.300 nan 0.000 0.474 100 L N -0.406 121.053 121.223 0.394 0.000 2.313 100 L HA -0.140 4.200 4.340 0.000 0.000 0.214 100 L C 1.838 178.793 176.870 0.140 0.000 1.119 100 L CA 0.437 55.420 54.840 0.238 0.000 0.809 100 L CB -0.618 41.565 42.059 0.207 0.000 0.933 100 L HN 0.154 nan 8.230 nan 0.000 0.449 101 N N 0.514 119.338 118.700 0.206 0.000 2.216 101 N HA -0.106 4.634 4.740 0.000 0.000 0.183 101 N C 1.705 177.259 175.510 0.073 0.000 1.017 101 N CA 1.153 54.285 53.050 0.136 0.000 0.861 101 N CB 0.080 38.648 38.487 0.135 0.000 0.986 101 N HN 0.333 nan 8.380 nan 0.000 0.428 102 K N -0.217 120.231 120.400 0.079 0.000 2.284 102 K HA 0.116 4.436 4.320 0.000 0.000 0.198 102 K C 0.079 176.680 176.600 0.001 0.000 1.048 102 K CA 0.385 56.699 56.287 0.044 0.000 0.987 102 K CB 0.303 32.841 32.500 0.064 0.000 0.800 102 K HN 0.100 nan 8.250 nan 0.000 0.486 103 L N -2.408 118.792 121.223 -0.038 0.000 2.341 103 L HA 0.573 4.913 4.340 0.000 0.000 0.254 103 L C -1.327 175.423 176.870 -0.199 0.000 1.040 103 L CA -1.088 53.674 54.840 -0.130 0.000 0.837 103 L CB 1.071 43.004 42.059 -0.209 0.000 1.425 103 L HN -0.276 nan 8.230 nan 0.000 0.414 104 D N 0.402 120.657 120.400 -0.241 0.000 2.185 104 D HA 0.484 5.125 4.640 0.000 0.000 0.247 104 D C -1.264 174.810 176.300 -0.376 0.000 1.027 104 D CA 0.273 54.105 54.000 -0.280 0.000 0.861 104 D CB 1.882 42.487 40.800 -0.324 0.000 1.202 104 D HN 0.390 nan 8.370 nan 0.000 0.453 105 F N 1.319 121.221 119.950 -0.079 0.000 2.404 105 F HA 0.254 4.781 4.527 0.000 0.000 0.354 105 F C 0.117 175.833 175.800 -0.140 0.000 1.122 105 F CA -0.846 57.140 58.000 -0.023 0.000 1.080 105 F CB 0.753 39.844 39.000 0.152 0.000 1.131 105 F HN 0.173 nan 8.300 nan 0.000 0.471 106 Y N 3.020 123.433 120.300 0.188 0.000 2.425 106 Y HA 0.440 4.990 4.550 0.000 0.000 0.347 106 Y C -0.157 175.587 175.900 -0.260 0.000 0.976 106 Y CA -0.759 57.339 58.100 -0.004 0.000 1.190 106 Y CB 0.870 39.367 38.460 0.061 0.000 1.136 106 Y HN 0.181 nan 8.280 nan 0.000 0.517 107 V N 6.287 126.182 119.914 -0.031 0.000 2.357 107 V HA 0.231 4.351 4.120 0.000 0.000 0.284 107 V C -0.302 175.742 176.094 -0.084 0.000 1.018 107 V CA -0.883 61.350 62.300 -0.111 0.000 0.841 107 V CB 1.610 33.442 31.823 0.015 0.000 0.991 107 V HN 0.631 nan 8.190 nan 0.000 0.437 108 L N 8.656 129.785 121.223 -0.157 0.000 2.287 108 L HA 0.426 4.766 4.340 0.000 0.000 0.280 108 L C -1.188 175.735 176.870 0.087 0.000 1.055 108 L CA -1.773 53.063 54.840 -0.006 0.000 0.863 108 L CB 2.115 44.187 42.059 0.022 0.000 1.245 108 L HN 0.442 nan 8.230 nan 0.000 0.432 109 P HA -0.080 nan 4.420 nan 0.000 0.217 109 P C 0.004 177.395 177.300 0.151 0.000 1.151 109 P CA 0.862 64.085 63.100 0.205 0.000 0.828 109 P CB 0.452 32.367 31.700 0.358 0.000 0.788 110 V N 0.700 120.727 119.914 0.189 0.000 2.567 110 V HA 0.117 4.237 4.120 0.000 0.000 0.298 110 V C 1.020 177.117 176.094 0.004 0.000 1.047 110 V CA -0.446 61.890 62.300 0.060 0.000 0.880 110 V CB 1.808 33.705 31.823 0.124 0.000 1.009 110 V HN -0.144 nan 8.190 nan 0.000 0.429 111 L N 3.960 125.170 121.223 -0.021 0.000 2.034 111 L HA 0.290 4.630 4.340 0.000 0.000 0.203 111 L C 1.401 178.194 176.870 -0.129 0.000 1.074 111 L CA 1.758 56.558 54.840 -0.068 0.000 0.748 111 L CB -0.158 41.818 42.059 -0.138 0.000 0.905 111 L HN 0.721 nan 8.230 nan 0.000 0.439 112 N N 0.297 118.941 118.700 -0.095 0.000 3.188 112 N HA 0.092 4.832 4.740 0.000 0.000 0.279 112 N C 0.979 176.501 175.510 0.021 0.000 1.213 112 N CA 0.198 53.233 53.050 -0.026 0.000 1.138 112 N CB -0.369 38.154 38.487 0.060 0.000 1.417 112 N HN 0.397 nan 8.380 nan 0.000 0.526 113 I N 0.042 120.519 120.570 -0.156 0.000 2.226 113 I HA -0.235 3.936 4.170 0.000 0.000 0.245 113 I C 1.299 177.348 176.117 -0.113 0.000 1.100 113 I CA 0.900 62.000 61.300 -0.333 0.000 1.374 113 I CB 0.051 37.527 38.000 -0.873 0.000 1.057 113 I HN 0.268 nan 8.210 nan 0.000 0.413 114 D N 0.930 121.301 120.400 -0.048 0.000 2.117 114 D HA -0.135 4.505 4.640 0.000 0.000 0.197 114 D C 2.249 178.644 176.300 0.158 0.000 0.987 114 D CA 1.628 55.654 54.000 0.044 0.000 0.829 114 D CB -0.685 40.154 40.800 0.064 0.000 0.961 114 D HN 0.391 nan 8.370 nan 0.000 0.460 115 G N -0.312 108.634 108.800 0.243 0.000 2.422 115 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 115 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 115 G C 1.593 176.806 174.900 0.521 0.000 1.146 115 G CA 0.557 45.920 45.100 0.439 0.000 0.769 115 G HN 0.245 nan 8.290 nan 0.000 0.547 116 Y N 1.377 121.868 120.300 0.319 0.000 2.128 116 Y HA -0.097 4.453 4.550 0.000 0.000 0.284 116 Y C 2.612 178.733 175.900 0.369 0.000 1.154 116 Y CA 1.228 59.536 58.100 0.347 0.000 1.149 116 Y CB -0.280 38.321 38.460 0.236 0.000 0.976 116 Y HN 0.192 nan 8.280 nan 0.000 0.505 117 I N -1.254 119.464 120.570 0.246 0.000 2.208 117 I HA -0.369 3.802 4.170 0.000 0.000 0.245 117 I C 2.103 178.350 176.117 0.217 0.000 1.097 117 I CA 1.765 63.158 61.300 0.154 0.000 1.363 117 I CB -0.618 37.465 38.000 0.137 0.000 1.051 117 I HN 0.227 nan 8.210 nan 0.000 0.413 118 Y N 1.886 122.244 120.300 0.097 0.000 2.274 118 Y HA -0.296 4.255 4.550 0.000 0.000 0.290 118 Y C 2.891 178.856 175.900 0.108 0.000 1.145 118 Y CA 2.038 60.150 58.100 0.021 0.000 1.203 118 Y CB -0.436 37.917 38.460 -0.177 0.000 0.984 118 Y HN 0.311 nan 8.280 nan 0.000 0.533 119 T N -4.063 110.677 114.554 0.310 0.000 2.995 119 T HA -0.195 4.155 4.350 0.000 0.000 0.269 119 T C 1.504 176.327 174.700 0.204 0.000 1.091 119 T CA 1.109 63.376 62.100 0.277 0.000 1.128 119 T CB -0.722 68.447 68.868 0.503 0.000 0.891 119 T HN 0.456 nan 8.240 nan 0.000 0.492 120 W N 2.209 123.536 121.300 0.044 0.000 2.576 120 W HA 0.149 4.809 4.660 0.000 0.000 0.270 120 W C 2.779 179.280 176.519 -0.030 0.000 1.255 120 W CA 1.133 58.484 57.345 0.009 0.000 1.314 120 W CB -0.052 29.302 29.460 -0.177 0.000 1.101 120 W HN 0.482 nan 8.180 nan 0.000 0.595 121 T N -4.365 110.248 114.554 0.099 0.000 3.000 121 T HA 0.215 4.565 4.350 0.000 0.000 0.248 121 T C 1.491 176.100 174.700 -0.152 0.000 1.034 121 T CA 0.511 62.610 62.100 -0.002 0.000 1.060 121 T CB 0.220 69.091 68.868 0.005 0.000 0.983 121 T HN -0.067 nan 8.240 nan 0.000 0.482 122 K N -0.034 120.153 120.400 -0.355 0.000 2.665 122 K HA 0.263 4.583 4.320 0.000 0.000 0.197 122 K C -0.319 176.041 176.600 -0.399 0.000 1.463 122 K CA -0.037 55.957 56.287 -0.489 0.000 1.107 122 K CB 0.648 32.585 32.500 -0.937 0.000 1.584 122 K HN 0.162 nan 8.250 nan 0.000 0.558 123 N N 1.087 119.538 118.700 -0.415 0.000 2.629 123 N HA 0.101 4.841 4.740 0.000 0.000 0.277 123 N C -0.130 175.387 175.510 0.012 0.000 1.188 123 N CA -0.064 52.914 53.050 -0.119 0.000 0.835 123 N CB 1.545 40.066 38.487 0.057 0.000 1.420 123 N HN -0.152 nan 8.380 nan 0.000 0.542 124 R N 3.051 123.518 120.500 -0.055 0.000 2.241 124 R HA 0.156 4.496 4.340 0.000 0.000 0.224 124 R C 0.805 177.044 176.300 -0.103 0.000 1.101 124 R CA 1.555 57.571 56.100 -0.141 0.000 0.995 124 R CB 0.028 30.158 30.300 -0.283 0.000 0.870 124 R HN 0.564 nan 8.270 nan 0.000 0.463 125 M N -0.577 119.030 119.600 0.011 0.000 2.419 125 M HA 0.094 4.574 4.480 0.000 0.000 0.252 125 M C -0.356 175.991 176.300 0.078 0.000 1.143 125 M CA -0.361 54.937 55.300 -0.004 0.000 0.985 125 M CB -0.530 32.083 32.600 0.023 0.000 1.489 125 M HN 0.185 nan 8.290 nan 0.000 0.484 126 W N 1.910 123.239 121.300 0.048 0.000 2.158 126 W HA -0.002 4.658 4.660 0.000 0.000 0.339 126 W C 1.049 177.607 176.519 0.066 0.000 1.294 126 W CA 0.670 58.089 57.345 0.123 0.000 1.231 126 W CB 0.815 30.475 29.460 0.333 0.000 1.143 126 W HN 0.311 nan 8.180 nan 0.000 0.571 127 R N 2.609 122.712 120.500 -0.660 0.000 2.215 127 R HA 0.097 4.437 4.340 0.000 0.000 0.190 127 R C 0.545 176.689 176.300 -0.259 0.000 0.968 127 R CA 0.155 56.020 56.100 -0.393 0.000 1.122 127 R CB 0.186 30.208 30.300 -0.465 0.000 1.151 127 R HN 0.320 nan 8.270 nan 0.000 0.582 128 K N 0.883 120.900 120.400 -0.639 0.000 2.440 128 K HA 0.119 4.439 4.320 0.000 0.000 0.252 128 K C 0.378 177.130 176.600 0.254 0.000 1.044 128 K CA 0.204 56.410 56.287 -0.135 0.000 0.962 128 K CB 0.554 32.937 32.500 -0.195 0.000 1.269 128 K HN 0.181 nan 8.250 nan 0.000 0.505 129 T N -0.992 113.698 114.554 0.228 0.000 2.715 129 T HA 0.171 4.521 4.350 0.000 0.000 0.320 129 T C 0.775 175.635 174.700 0.267 0.000 1.046 129 T CA -0.397 61.829 62.100 0.211 0.000 0.983 129 T CB 0.463 69.363 68.868 0.054 0.000 1.183 129 T HN 0.348 nan 8.240 nan 0.000 0.522 130 R N 0.385 120.917 120.500 0.053 0.000 2.629 130 R HA 0.268 4.608 4.340 0.000 0.000 0.386 130 R C 0.489 176.614 176.300 -0.292 0.000 1.071 130 R CA -0.242 55.801 56.100 -0.095 0.000 1.104 130 R CB -0.141 30.080 30.300 -0.132 0.000 1.370 130 R HN 0.852 nan 8.270 nan 0.000 0.574 131 S N 0.339 115.718 115.700 -0.535 0.000 2.592 131 S HA 0.214 4.684 4.470 0.000 0.000 0.271 131 S C 0.729 174.908 174.600 -0.703 0.000 1.326 131 S CA -0.450 56.931 58.200 -1.365 0.000 1.024 131 S CB 1.225 63.751 63.200 -1.123 0.000 0.921 131 S HN 0.258 nan 8.310 nan 0.000 0.527 132 T N 0.692 114.851 114.554 -0.658 0.000 2.882 132 T HA 0.413 4.763 4.350 0.000 0.000 0.287 132 T C -0.421 174.213 174.700 -0.111 0.000 1.014 132 T CA -0.917 61.071 62.100 -0.187 0.000 1.049 132 T CB 0.103 68.978 68.868 0.011 0.000 1.001 132 T HN 0.682 nan 8.240 nan 0.000 0.525 133 N N 0.496 119.167 118.700 -0.049 0.000 2.296 133 N HA 0.504 5.244 4.740 0.000 0.000 0.294 133 N C -0.593 174.912 175.510 -0.008 0.000 1.033 133 N CA -0.563 52.476 53.050 -0.018 0.000 0.839 133 N CB 2.043 40.493 38.487 -0.061 0.000 1.395 133 N HN 0.991 nan 8.380 nan 0.000 0.479 134 A N 0.450 123.279 122.820 0.015 0.000 2.520 134 A HA 0.467 4.787 4.320 0.000 0.000 0.245 134 A C 1.316 178.900 177.584 -0.000 0.000 1.072 134 A CA 0.891 52.937 52.037 0.015 0.000 0.761 134 A CB -0.483 18.534 19.000 0.028 0.000 1.004 134 A HN 0.994 nan 8.150 nan 0.000 0.499 135 G N 0.796 109.595 108.800 -0.001 0.000 2.159 135 G HA2 -0.057 3.903 3.960 0.000 0.000 0.256 135 G HA3 -0.057 3.903 3.960 0.000 0.000 0.256 135 G C 0.398 175.287 174.900 -0.019 0.000 0.977 135 G CA 1.037 46.133 45.100 -0.007 0.000 0.652 135 G HN 2.058 nan 8.290 nan 0.000 0.531 136 T N -1.929 112.609 114.554 -0.026 0.000 2.821 136 T HA 0.599 4.950 4.350 0.000 0.000 0.306 136 T C 1.274 175.957 174.700 -0.028 0.000 1.313 136 T CA 1.134 63.212 62.100 -0.036 0.000 1.012 136 T CB 1.143 69.971 68.868 -0.067 0.000 1.298 136 T HN 0.865 nan 8.240 nan 0.000 0.502 137 T N -0.540 114.000 114.554 -0.023 0.000 3.107 137 T HA 0.222 4.572 4.350 0.000 0.000 0.249 137 T C 0.964 175.654 174.700 -0.017 0.000 1.096 137 T CA -0.075 62.016 62.100 -0.015 0.000 1.012 137 T CB -0.781 68.084 68.868 -0.006 0.000 0.977 137 T HN 0.555 nan 8.240 nan 0.000 0.527 138 c N 2.900 121.483 118.600 -0.028 0.000 2.637 138 c HA 0.471 5.042 4.570 0.000 0.000 0.418 138 c C 0.526 174.608 174.090 -0.013 0.000 1.319 138 c CA -1.047 55.274 56.329 -0.014 0.000 1.949 138 c CB -0.946 41.532 42.510 -0.053 0.000 2.639 138 c HN 0.480 nan 8.230 nan 0.000 0.594 139 I N 2.985 123.591 120.570 0.060 0.000 2.412 139 I HA 0.664 4.834 4.170 0.000 0.000 0.296 139 I C 0.627 176.867 176.117 0.205 0.000 0.987 139 I CA 0.686 62.018 61.300 0.053 0.000 1.180 139 I CB 0.623 38.583 38.000 -0.066 0.000 1.340 139 I HN 1.016 nan 8.210 nan 0.000 0.455 140 G N 4.220 113.089 108.800 0.115 0.000 2.675 140 G HA2 -0.062 3.898 3.960 0.000 0.000 0.686 140 G HA3 -0.062 3.898 3.960 0.000 0.000 0.686 140 G C -0.708 174.317 174.900 0.209 0.000 1.215 140 G CA -0.949 44.263 45.100 0.186 0.000 0.777 140 G HN 0.647 nan 8.290 nan 0.000 0.638 141 T N 1.135 115.787 114.554 0.163 0.000 2.887 141 T HA 0.532 4.882 4.350 0.000 0.000 0.288 141 T C -0.514 174.248 174.700 0.104 0.000 1.021 141 T CA -0.388 61.811 62.100 0.165 0.000 1.000 141 T CB 1.856 70.743 68.868 0.032 0.000 1.034 141 T HN 0.738 nan 8.240 nan 0.000 0.467 142 D N 3.358 123.823 120.400 0.108 0.000 2.338 142 D HA 0.159 4.799 4.640 0.000 0.000 0.255 142 D C -1.168 175.258 176.300 0.209 0.000 1.237 142 D CA -2.175 51.928 54.000 0.172 0.000 0.883 142 D CB 1.342 42.245 40.800 0.172 0.000 1.087 142 D HN 0.095 nan 8.370 nan 0.000 0.485 143 P HA -0.133 nan 4.420 nan 0.000 0.220 143 P C 0.725 178.311 177.300 0.476 0.000 1.148 143 P CA 0.689 63.895 63.100 0.176 0.000 0.803 143 P CB 0.376 32.034 31.700 -0.070 0.000 0.782 144 N N -0.402 118.637 118.700 0.565 0.000 2.362 144 N HA 0.006 4.746 4.740 0.000 0.000 0.204 144 N C 0.871 176.632 175.510 0.418 0.000 1.166 144 N CA 0.125 53.519 53.050 0.574 0.000 0.831 144 N CB -0.216 38.553 38.487 0.470 0.000 1.008 144 N HN -0.108 nan 8.380 nan 0.000 0.472 145 R N -0.825 119.888 120.500 0.355 0.000 2.565 145 R HA 0.230 4.570 4.340 0.000 0.000 0.347 145 R C 0.351 176.845 176.300 0.323 0.000 1.010 145 R CA -0.070 56.183 56.100 0.255 0.000 1.126 145 R CB -0.322 30.049 30.300 0.118 0.000 1.331 145 R HN 0.251 nan 8.270 nan 0.000 0.552 146 N N 0.040 118.947 118.700 0.345 0.000 2.187 146 N HA 0.115 4.855 4.740 0.000 0.000 0.212 146 N C -0.664 174.795 175.510 -0.086 0.000 1.152 146 N CA -0.034 53.117 53.050 0.168 0.000 0.872 146 N CB 0.473 38.923 38.487 -0.061 0.000 1.025 146 N HN -0.107 nan 8.380 nan 0.000 0.514 147 F N 0.657 120.661 119.950 0.090 0.000 2.408 147 F HA 0.204 4.731 4.527 0.000 0.000 0.325 147 F C 1.005 176.806 175.800 0.003 0.000 1.082 147 F CA -0.854 57.085 58.000 -0.102 0.000 1.032 147 F CB 0.716 39.673 39.000 -0.071 0.000 1.259 147 F HN -0.152 nan 8.300 nan 0.000 0.503 148 D N 1.778 122.199 120.400 0.035 0.000 2.801 148 D HA 0.359 4.999 4.640 0.000 0.000 0.232 148 D C -0.914 175.586 176.300 0.334 0.000 1.128 148 D CA 0.209 54.292 54.000 0.138 0.000 1.003 148 D CB -0.456 40.387 40.800 0.072 0.000 1.110 148 D HN 0.519 nan 8.370 nan 0.000 0.477 149 A N 0.551 123.521 122.820 0.250 0.000 2.466 149 A HA 0.588 4.908 4.320 0.000 0.000 0.291 149 A C 1.011 178.315 177.584 -0.466 0.000 1.234 149 A CA -0.330 51.709 52.037 0.003 0.000 0.752 149 A CB 0.710 19.905 19.000 0.324 0.000 1.153 149 A HN 0.351 nan 8.150 nan 0.000 0.458 150 G N 1.196 109.498 108.800 -0.830 0.000 2.390 150 G HA2 -0.280 3.681 3.960 0.000 0.000 0.299 150 G HA3 -0.280 3.681 3.960 0.000 0.000 0.299 150 G C 0.249 175.058 174.900 -0.152 0.000 1.002 150 G CA 0.721 45.460 45.100 -0.601 0.000 0.979 150 G HN 1.557 nan 8.290 nan 0.000 0.513 151 W N -0.905 120.297 121.300 -0.164 0.000 2.385 151 W HA 0.306 4.966 4.660 0.000 0.000 0.336 151 W C 1.295 177.779 176.519 -0.057 0.000 1.351 151 W CA 0.506 57.803 57.345 -0.079 0.000 1.295 151 W CB -0.074 29.344 29.460 -0.070 0.000 1.239 151 W HN 0.936 nan 8.180 nan 0.000 0.565 152 c N 5.001 123.036 118.600 -0.942 0.000 4.297 152 c HA -0.310 4.261 4.570 0.000 0.000 0.290 152 c C 2.042 175.858 174.090 -0.456 0.000 1.444 152 c CA 2.046 57.810 56.329 -0.942 0.000 1.982 152 c CB -2.537 38.950 42.510 -1.706 0.000 1.276 152 c HN 0.935 nan 8.230 nan 0.000 0.797 153 T N -4.483 109.918 114.554 -0.255 0.000 3.044 153 T HA 0.327 4.677 4.350 0.000 0.000 0.255 153 T C 0.589 175.242 174.700 -0.079 0.000 1.073 153 T CA 1.290 63.311 62.100 -0.131 0.000 1.125 153 T CB 0.472 69.302 68.868 -0.063 0.000 0.908 153 T HN 0.868 nan 8.240 nan 0.000 0.480 154 T N -0.861 113.653 114.554 -0.066 0.000 2.942 154 T HA 0.482 4.832 4.350 0.000 0.000 0.327 154 T C 0.450 175.132 174.700 -0.029 0.000 1.360 154 T CA 0.354 62.435 62.100 -0.032 0.000 1.055 154 T CB 0.914 69.784 68.868 0.004 0.000 1.261 154 T HN 0.913 nan 8.240 nan 0.000 0.485 155 G N 1.470 110.253 108.800 -0.030 0.000 2.203 155 G HA2 0.167 4.127 3.960 0.000 0.000 0.263 155 G HA3 0.167 4.127 3.960 0.000 0.000 0.263 155 G C 0.188 175.063 174.900 -0.042 0.000 1.012 155 G CA 0.407 45.489 45.100 -0.029 0.000 0.749 155 G HN 1.439 nan 8.290 nan 0.000 0.512 156 A N -1.324 121.452 122.820 -0.073 0.000 2.539 156 A HA 0.913 5.233 4.320 0.000 0.000 0.296 156 A C -0.139 177.388 177.584 -0.094 0.000 1.073 156 A CA 0.522 52.505 52.037 -0.091 0.000 0.700 156 A CB 1.755 20.659 19.000 -0.161 0.000 1.296 156 A HN 1.585 nan 8.150 nan 0.000 0.405 157 S N -0.363 115.309 115.700 -0.047 0.000 2.501 157 S HA 0.532 5.002 4.470 0.000 0.000 0.301 157 S C 1.015 175.666 174.600 0.084 0.000 1.096 157 S CA 0.304 58.506 58.200 0.003 0.000 1.063 157 S CB 1.054 64.271 63.200 0.028 0.000 1.042 157 S HN 1.397 nan 8.310 nan 0.000 0.494 158 T N 0.169 114.764 114.554 0.069 0.000 3.129 158 T HA 0.151 4.501 4.350 0.000 0.000 0.251 158 T C 0.187 175.001 174.700 0.190 0.000 1.117 158 T CA -0.126 62.074 62.100 0.165 0.000 1.034 158 T CB -0.236 68.666 68.868 0.056 0.000 0.968 158 T HN 0.500 nan 8.240 nan 0.000 0.526 159 D N 2.499 122.946 120.400 0.078 0.000 2.316 159 D HA 0.261 4.901 4.640 0.000 0.000 0.245 159 D C -1.783 174.307 176.300 -0.349 0.000 1.171 159 D CA -2.615 51.328 54.000 -0.095 0.000 0.856 159 D CB 1.924 42.686 40.800 -0.064 0.000 1.090 159 D HN -0.015 nan 8.370 nan 0.000 0.476 160 P HA -0.075 nan 4.420 nan 0.000 0.221 160 P C 1.003 178.021 177.300 -0.470 0.000 1.145 160 P CA 0.728 63.099 63.100 -1.215 0.000 0.795 160 P CB 0.227 31.439 31.700 -0.813 0.000 0.775 161 c N -1.808 116.638 118.600 -0.256 0.000 2.539 161 c HA 0.110 4.680 4.570 0.000 0.000 0.268 161 c C 1.087 175.130 174.090 -0.080 0.000 1.395 161 c CA -0.314 55.946 56.329 -0.116 0.000 1.757 161 c CB -1.341 41.123 42.510 -0.077 0.000 1.851 161 c HN 0.244 nan 8.230 nan 0.000 0.545 162 D N 1.089 121.442 120.400 -0.077 0.000 2.313 162 D HA 0.044 4.684 4.640 0.000 0.000 0.247 162 D C 0.922 177.198 176.300 -0.040 0.000 1.094 162 D CA 0.067 54.043 54.000 -0.040 0.000 0.925 162 D CB 0.674 41.469 40.800 -0.009 0.000 1.188 162 D HN 0.265 nan 8.370 nan 0.000 0.430 163 E N 0.033 120.185 120.200 -0.080 0.000 2.338 163 E HA -0.089 4.261 4.350 0.000 0.000 0.197 163 E C 1.255 177.813 176.600 -0.070 0.000 1.007 163 E CA 0.823 57.144 56.400 -0.131 0.000 0.849 163 E CB 0.094 29.702 29.700 -0.154 0.000 0.774 163 E HN 0.482 nan 8.360 nan 0.000 0.506 164 T N -2.106 112.438 114.554 -0.016 0.000 3.248 164 T HA 0.049 4.399 4.350 0.000 0.000 0.271 164 T C 0.273 175.018 174.700 0.076 0.000 1.005 164 T CA -0.687 61.426 62.100 0.022 0.000 0.902 164 T CB -0.660 68.199 68.868 -0.016 0.000 1.102 164 T HN -0.073 nan 8.240 nan 0.000 0.548 165 Y N 2.370 122.650 120.300 -0.034 0.000 2.721 165 Y HA 0.189 4.739 4.550 0.000 0.000 0.329 165 Y C 1.545 177.462 175.900 0.029 0.000 1.211 165 Y CA -1.475 56.615 58.100 -0.016 0.000 1.512 165 Y CB 0.295 38.748 38.460 -0.012 0.000 1.249 165 Y HN 0.539 nan 8.280 nan 0.000 0.549 166 c N 4.300 122.641 118.600 -0.432 0.000 2.618 166 c HA 0.658 5.228 4.570 0.000 0.000 0.264 166 c C 1.095 175.022 174.090 -0.271 0.000 1.334 166 c CA 0.047 56.193 56.329 -0.306 0.000 1.731 166 c CB -1.554 40.684 42.510 -0.454 0.000 1.852 166 c HN 1.429 nan 8.230 nan 0.000 0.566 167 G N 1.071 109.166 108.800 -1.174 0.000 2.710 167 G HA2 -0.050 3.911 3.960 0.000 0.000 0.668 167 G HA3 -0.050 3.911 3.960 0.000 0.000 0.668 167 G C 0.519 175.343 174.900 -0.127 0.000 1.320 167 G CA 0.351 45.043 45.100 -0.679 0.000 0.860 167 G HN 1.200 nan 8.290 nan 0.000 0.538 168 S N -0.703 115.019 115.700 0.036 0.000 2.446 168 S HA 0.599 5.069 4.470 0.000 0.000 0.225 168 S C 1.098 175.731 174.600 0.055 0.000 1.016 168 S CA 1.776 60.056 58.200 0.134 0.000 0.943 168 S CB 0.168 63.417 63.200 0.082 0.000 0.786 168 S HN 2.488 nan 8.310 nan 0.000 0.508 169 A N 0.210 122.872 122.820 -0.264 0.000 2.601 169 A HA 0.781 5.101 4.320 0.000 0.000 0.291 169 A C -0.564 176.249 177.584 -1.286 0.000 1.075 169 A CA -0.554 50.928 52.037 -0.925 0.000 0.671 169 A CB 0.235 18.926 19.000 -0.515 0.000 1.277 169 A HN 0.955 nan 8.150 nan 0.000 0.417 170 A N 0.369 122.052 122.820 -1.896 0.000 2.540 170 A HA 0.473 4.793 4.320 0.000 0.000 0.239 170 A C 0.673 177.820 177.584 -0.727 0.000 1.061 170 A CA 1.201 52.451 52.037 -1.312 0.000 0.758 170 A CB -0.765 17.655 19.000 -0.968 0.000 0.991 170 A HN 1.444 nan 8.150 nan 0.000 0.502 171 E N 0.734 120.557 120.200 -0.629 0.000 2.971 171 E HA -0.256 4.094 4.350 0.000 0.000 0.278 171 E C 1.176 177.547 176.600 -0.382 0.000 1.009 171 E CA 0.781 56.858 56.400 -0.538 0.000 0.862 171 E CB -2.116 27.285 29.700 -0.498 0.000 1.436 171 E HN 1.070 nan 8.360 nan 0.000 0.434 172 S N -0.498 114.991 115.700 -0.350 0.000 2.447 172 S HA -0.107 4.363 4.470 0.000 0.000 0.233 172 S C 0.810 175.311 174.600 -0.166 0.000 1.006 172 S CA 0.602 58.664 58.200 -0.229 0.000 0.957 172 S CB 0.215 63.299 63.200 -0.194 0.000 0.773 172 S HN 0.182 nan 8.310 nan 0.000 0.507 173 E N 1.590 121.671 120.200 -0.198 0.000 2.283 173 E HA 0.291 4.641 4.350 0.000 0.000 0.278 173 E C 0.504 177.018 176.600 -0.143 0.000 1.027 173 E CA -0.252 56.060 56.400 -0.146 0.000 0.843 173 E CB 1.009 30.613 29.700 -0.160 0.000 1.062 173 E HN 0.338 nan 8.360 nan 0.000 0.401 174 K N 1.765 122.128 120.400 -0.061 0.000 2.103 174 K HA -0.202 4.118 4.320 0.000 0.000 0.207 174 K C 1.412 177.955 176.600 -0.094 0.000 1.048 174 K CA 1.457 57.710 56.287 -0.057 0.000 0.930 174 K CB 0.159 32.661 32.500 0.004 0.000 0.716 174 K HN 0.326 nan 8.250 nan 0.000 0.444 175 E N -0.337 119.799 120.200 -0.106 0.000 2.072 175 E HA -0.130 4.220 4.350 0.000 0.000 0.190 175 E C 2.090 178.590 176.600 -0.167 0.000 0.982 175 E CA 1.812 58.138 56.400 -0.123 0.000 0.803 175 E CB -0.283 29.336 29.700 -0.135 0.000 0.755 175 E HN 0.442 nan 8.360 nan 0.000 0.453 176 T N -0.947 113.438 114.554 -0.281 0.000 2.896 176 T HA -0.074 4.277 4.350 0.000 0.000 0.263 176 T C 1.878 176.290 174.700 -0.479 0.000 1.050 176 T CA 1.099 62.905 62.100 -0.490 0.000 1.140 176 T CB -0.102 68.231 68.868 -0.892 0.000 0.877 176 T HN 0.019 nan 8.240 nan 0.000 0.457 177 K N 1.492 121.675 120.400 -0.361 0.000 2.057 177 K HA 0.033 4.353 4.320 0.000 0.000 0.207 177 K C 2.588 179.099 176.600 -0.149 0.000 1.049 177 K CA 1.165 57.288 56.287 -0.274 0.000 0.931 177 K CB -0.614 31.763 32.500 -0.205 0.000 0.714 177 K HN 0.407 nan 8.250 nan 0.000 0.440 178 A N 1.546 124.310 122.820 -0.094 0.000 1.902 178 A HA -0.157 4.163 4.320 0.000 0.000 0.217 178 A C 2.127 179.749 177.584 0.063 0.000 1.181 178 A CA 1.415 53.447 52.037 -0.008 0.000 0.623 178 A CB -0.623 18.373 19.000 -0.006 0.000 0.818 178 A HN 0.455 nan 8.150 nan 0.000 0.443 179 L N -0.890 120.372 121.223 0.064 0.000 2.056 179 L HA -0.080 4.260 4.340 0.000 0.000 0.207 179 L C 2.781 179.739 176.870 0.146 0.000 1.078 179 L CA 1.432 56.380 54.840 0.181 0.000 0.749 179 L CB -0.348 41.890 42.059 0.298 0.000 0.901 179 L HN 0.376 nan 8.230 nan 0.000 0.433 180 A N -0.463 122.349 122.820 -0.014 0.000 1.898 180 A HA -0.237 4.084 4.320 0.000 0.000 0.216 180 A C 1.873 179.501 177.584 0.072 0.000 1.181 180 A CA 1.859 53.798 52.037 -0.162 0.000 0.620 180 A CB -0.683 17.951 19.000 -0.610 0.000 0.819 180 A HN 0.483 nan 8.150 nan 0.000 0.442 181 D N -1.034 119.384 120.400 0.031 0.000 2.104 181 D HA -0.156 4.484 4.640 0.000 0.000 0.194 181 D C 1.608 177.967 176.300 0.098 0.000 0.994 181 D CA 1.363 55.399 54.000 0.060 0.000 0.830 181 D CB -0.429 40.394 40.800 0.040 0.000 0.959 181 D HN 0.470 nan 8.370 nan 0.000 0.452 182 F N 1.090 121.052 119.950 0.019 0.000 2.102 182 F HA -0.103 4.424 4.527 0.000 0.000 0.298 182 F C 2.217 178.006 175.800 -0.019 0.000 1.105 182 F CA 1.117 59.122 58.000 0.007 0.000 1.239 182 F CB -0.175 38.845 39.000 0.034 0.000 0.991 182 F HN -0.110 nan 8.300 nan 0.000 0.474 183 I N 0.016 120.644 120.570 0.096 0.000 2.226 183 I HA -0.288 3.882 4.170 0.000 0.000 0.245 183 I C 2.532 178.627 176.117 -0.037 0.000 1.100 183 I CA 1.255 62.551 61.300 -0.006 0.000 1.374 183 I CB -0.525 37.543 38.000 0.113 0.000 1.057 183 I HN 0.091 nan 8.210 nan 0.000 0.413 184 R N 0.691 121.244 120.500 0.087 0.000 2.105 184 R HA -0.163 4.177 4.340 0.000 0.000 0.239 184 R C 1.815 178.075 176.300 -0.067 0.000 1.135 184 R CA 1.385 57.507 56.100 0.036 0.000 0.967 184 R CB -0.331 30.036 30.300 0.112 0.000 0.861 184 R HN 0.409 nan 8.270 nan 0.000 0.442 185 N N 0.358 118.975 118.700 -0.138 0.000 2.494 185 N HA -0.031 4.709 4.740 0.000 0.000 0.182 185 N C -0.321 175.048 175.510 -0.235 0.000 1.076 185 N CA 0.666 53.609 53.050 -0.178 0.000 0.908 185 N CB 0.159 38.526 38.487 -0.200 0.000 0.967 185 N HN 0.172 nan 8.380 nan 0.000 0.449 186 N N 0.228 118.746 118.700 -0.303 0.000 2.623 186 N HA 0.026 4.766 4.740 0.000 0.000 0.256 186 N C 0.310 175.752 175.510 -0.113 0.000 1.045 186 N CA 0.071 52.972 53.050 -0.248 0.000 0.863 186 N CB 1.578 39.793 38.487 -0.453 0.000 1.182 186 N HN -0.005 nan 8.380 nan 0.000 0.523 187 S N 0.739 116.420 115.700 -0.031 0.000 2.434 187 S HA -0.362 4.108 4.470 0.000 0.000 0.303 187 S C 1.507 176.119 174.600 0.020 0.000 1.373 187 S CA 2.296 60.489 58.200 -0.011 0.000 1.298 187 S CB -1.207 61.986 63.200 -0.011 0.000 1.581 187 S HN 0.654 nan 8.310 nan 0.000 0.788 188 S N 0.641 116.367 115.700 0.043 0.000 2.497 188 S HA 0.439 4.909 4.470 0.000 0.000 0.221 188 S C 0.605 175.283 174.600 0.131 0.000 1.037 188 S CA -0.013 58.241 58.200 0.089 0.000 0.920 188 S CB -0.337 62.938 63.200 0.125 0.000 0.800 188 S HN 0.625 nan 8.310 nan 0.000 0.505 189 I N 2.883 123.537 120.570 0.141 0.000 2.436 189 I HA 0.235 4.405 4.170 0.000 0.000 0.289 189 I C 0.869 177.084 176.117 0.162 0.000 1.083 189 I CA -0.398 61.025 61.300 0.205 0.000 1.372 189 I CB 1.002 39.136 38.000 0.224 0.000 1.408 189 I HN 0.081 nan 8.210 nan 0.000 0.516 190 K N 4.987 125.505 120.400 0.197 0.000 2.367 190 K HA 0.425 4.746 4.320 0.000 0.000 0.195 190 K C 0.114 176.897 176.600 0.305 0.000 1.060 190 K CA 0.185 56.598 56.287 0.209 0.000 1.022 190 K CB 0.965 33.583 32.500 0.197 0.000 0.894 190 K HN 0.641 nan 8.250 nan 0.000 0.540 191 A N 0.541 123.554 122.820 0.322 0.000 2.549 191 A HA 0.607 4.927 4.320 0.000 0.000 0.297 191 A C -2.041 175.807 177.584 0.440 0.000 1.061 191 A CA -0.644 51.629 52.037 0.393 0.000 0.690 191 A CB 1.252 20.486 19.000 0.390 0.000 1.287 191 A HN 0.133 nan 8.150 nan 0.000 0.402 192 Y N 1.629 122.114 120.300 0.308 0.000 2.361 192 Y HA 0.719 5.269 4.550 0.000 0.000 0.337 192 Y C -1.593 174.518 175.900 0.352 0.000 0.965 192 Y CA -0.952 57.347 58.100 0.331 0.000 1.091 192 Y CB 1.477 40.070 38.460 0.221 0.000 1.182 192 Y HN 0.604 nan 8.280 nan 0.000 0.450 193 L N 6.188 127.243 121.223 -0.280 0.000 2.376 193 L HA 0.547 4.888 4.340 0.000 0.000 0.275 193 L C -0.502 176.151 176.870 -0.362 0.000 0.987 193 L CA -0.799 53.971 54.840 -0.117 0.000 0.828 193 L CB 2.218 44.303 42.059 0.042 0.000 1.249 193 L HN 0.653 nan 8.230 nan 0.000 0.409 194 T N 4.231 118.674 114.554 -0.185 0.000 2.812 194 T HA 0.617 4.967 4.350 0.000 0.000 0.282 194 T C -0.639 174.140 174.700 0.131 0.000 0.990 194 T CA -0.446 61.579 62.100 -0.124 0.000 0.960 194 T CB 0.750 69.513 68.868 -0.175 0.000 0.948 194 T HN 0.250 nan 8.240 nan 0.000 0.438 195 I N 6.087 126.706 120.570 0.081 0.000 2.321 195 I HA 0.451 4.621 4.170 0.000 0.000 0.291 195 I C 0.597 176.783 176.117 0.115 0.000 0.998 195 I CA -0.551 60.838 61.300 0.147 0.000 1.227 195 I CB 0.888 38.943 38.000 0.092 0.000 1.368 195 I HN 0.713 nan 8.210 nan 0.000 0.466 196 H N 3.272 122.429 119.070 0.146 0.000 2.869 196 H HA 0.700 5.257 4.556 0.000 0.000 0.342 196 H C -0.407 175.063 175.328 0.236 0.000 1.250 196 H CA -0.622 55.543 56.048 0.194 0.000 1.217 196 H CB 2.653 32.518 29.762 0.172 0.000 1.917 196 H HN 0.627 nan 8.280 nan 0.000 0.586 197 S N -0.038 115.925 115.700 0.439 0.000 2.607 197 S HA 0.528 4.998 4.470 0.000 0.000 0.273 197 S C -1.399 173.433 174.600 0.387 0.000 1.148 197 S CA -0.869 57.561 58.200 0.383 0.000 0.833 197 S CB 1.853 65.306 63.200 0.421 0.000 1.130 197 S HN 0.621 nan 8.310 nan 0.000 0.470 198 Y N -1.449 118.926 120.300 0.125 0.000 2.675 198 Y HA 0.925 5.475 4.550 0.000 0.000 0.328 198 Y C 0.759 176.622 175.900 -0.061 0.000 1.092 198 Y CA -0.848 57.255 58.100 0.004 0.000 1.190 198 Y CB 1.245 39.643 38.460 -0.104 0.000 1.350 198 Y HN 0.762 nan 8.280 nan 0.000 0.525 199 S N -1.626 114.091 115.700 0.029 0.000 4.596 199 S HA -0.130 4.341 4.470 0.000 0.000 0.057 199 S C -0.598 173.866 174.600 -0.228 0.000 0.865 199 S CA 0.046 58.192 58.200 -0.090 0.000 0.941 199 S CB -0.986 62.085 63.200 -0.214 0.000 0.424 199 S HN 0.796 nan 8.310 nan 0.000 0.794 200 Q N 0.207 119.768 119.800 -0.399 0.000 2.455 200 Q HA -0.135 4.205 4.340 0.000 0.000 0.343 200 Q C -0.709 174.722 176.000 -0.949 0.000 1.458 200 Q CA 1.109 56.250 55.803 -1.102 0.000 0.923 200 Q CB -1.241 27.013 28.738 -0.807 0.000 1.149 200 Q HN 0.644 nan 8.270 nan 0.000 0.357 201 M N 1.013 120.299 119.600 -0.523 0.000 2.550 201 M HA 0.613 5.093 4.480 0.000 0.000 0.292 201 M C -0.592 175.732 176.300 0.040 0.000 1.221 201 M CA -0.769 54.457 55.300 -0.123 0.000 0.873 201 M CB 2.216 34.726 32.600 -0.151 0.000 1.727 201 M HN 0.166 nan 8.290 nan 0.000 0.459 202 I N 3.393 123.976 120.570 0.021 0.000 2.355 202 I HA 0.467 4.637 4.170 0.000 0.000 0.288 202 I C -1.019 175.077 176.117 -0.035 0.000 0.999 202 I CA -0.567 60.604 61.300 -0.215 0.000 1.163 202 I CB 1.155 38.907 38.000 -0.412 0.000 1.316 202 I HN 0.487 nan 8.210 nan 0.000 0.454 203 L N 6.954 128.148 121.223 -0.048 0.000 2.334 203 L HA 0.599 4.940 4.340 0.000 0.000 0.272 203 L C -0.761 176.158 176.870 0.081 0.000 1.020 203 L CA -0.902 53.892 54.840 -0.076 0.000 0.812 203 L CB 1.540 43.498 42.059 -0.167 0.000 1.264 203 L HN 0.501 nan 8.230 nan 0.000 0.439 204 Y N 0.175 120.431 120.300 -0.072 0.000 2.677 204 Y HA 0.741 5.291 4.550 0.000 0.000 0.334 204 Y C -2.957 172.734 175.900 -0.348 0.000 1.154 204 Y CA -3.430 54.516 58.100 -0.257 0.000 1.070 204 Y CB 0.098 38.333 38.460 -0.374 0.000 1.294 204 Y HN 0.263 nan 8.280 nan 0.000 0.475 205 P HA 0.094 nan 4.420 nan 0.000 0.269 205 P C -1.429 175.565 177.300 -0.509 0.000 1.217 205 P CA 0.514 63.223 63.100 -0.651 0.000 0.783 205 P CB 0.273 31.150 31.700 -1.371 0.000 0.898 206 Y N -0.440 119.668 120.300 -0.320 0.000 2.528 206 Y HA 0.310 4.860 4.550 0.000 0.000 0.335 206 Y C 1.582 177.271 175.900 -0.352 0.000 1.093 206 Y CA 0.227 58.095 58.100 -0.387 0.000 1.134 206 Y CB 1.642 39.768 38.460 -0.557 0.000 1.253 206 Y HN 0.245 nan 8.280 nan 0.000 0.478 207 S N -0.186 115.457 115.700 -0.094 0.000 2.520 207 S HA -0.049 4.421 4.470 0.000 0.000 0.219 207 S C 0.990 175.564 174.600 -0.043 0.000 1.028 207 S CA -0.099 58.038 58.200 -0.105 0.000 0.921 207 S CB -0.022 63.151 63.200 -0.046 0.000 0.844 207 S HN 0.761 nan 8.310 nan 0.000 0.495 208 Y N 1.084 121.388 120.300 0.007 0.000 2.490 208 Y HA 0.521 5.071 4.550 0.000 0.000 0.281 208 Y C 0.173 176.013 175.900 -0.099 0.000 1.174 208 Y CA -0.363 57.719 58.100 -0.029 0.000 1.295 208 Y CB 0.107 38.587 38.460 0.034 0.000 1.062 208 Y HN 0.003 nan 8.280 nan 0.000 0.522 209 D N -1.359 118.867 120.400 -0.290 0.000 2.623 209 D HA 0.095 4.735 4.640 0.000 0.000 0.241 209 D C -0.957 175.169 176.300 -0.289 0.000 1.241 209 D CA -0.705 53.143 54.000 -0.254 0.000 0.788 209 D CB 0.843 41.469 40.800 -0.290 0.000 1.413 209 D HN 0.013 nan 8.370 nan 0.000 0.429 210 Y N 0.774 121.029 120.300 -0.075 0.000 2.490 210 Y HA 0.039 4.589 4.550 0.000 0.000 0.281 210 Y C 1.224 177.096 175.900 -0.046 0.000 1.174 210 Y CA -0.010 58.058 58.100 -0.053 0.000 1.295 210 Y CB 0.288 38.726 38.460 -0.036 0.000 1.062 210 Y HN 0.138 nan 8.280 nan 0.000 0.522 211 K N 1.054 121.479 120.400 0.041 0.000 2.440 211 K HA 0.141 4.461 4.320 0.000 0.000 0.270 211 K C -0.671 175.985 176.600 0.094 0.000 0.980 211 K CA -0.001 56.299 56.287 0.022 0.000 0.953 211 K CB 0.607 33.058 32.500 -0.081 0.000 0.925 211 K HN 0.134 nan 8.250 nan 0.000 0.497 212 L N 2.803 124.092 121.223 0.110 0.000 2.325 212 L HA 0.401 4.741 4.340 0.000 0.000 0.279 212 L C -1.833 175.141 176.870 0.174 0.000 1.054 212 L CA -2.644 52.275 54.840 0.132 0.000 0.804 212 L CB 1.293 43.408 42.059 0.093 0.000 1.200 212 L HN 0.710 nan 8.230 nan 0.000 0.436 213 P HA 0.030 nan 4.420 nan 0.000 0.272 213 P C -0.125 177.224 177.300 0.082 0.000 1.223 213 P CA -0.366 62.756 63.100 0.038 0.000 0.784 213 P CB 0.712 32.106 31.700 -0.509 0.000 0.923 214 E N 1.627 121.921 120.200 0.157 0.000 2.160 214 E HA -0.246 4.105 4.350 0.000 0.000 0.195 214 E C 0.779 177.413 176.600 0.058 0.000 0.991 214 E CA 1.734 58.196 56.400 0.104 0.000 0.810 214 E CB -1.144 28.618 29.700 0.103 0.000 0.742 214 E HN 0.664 nan 8.360 nan 0.000 0.466 215 N N -0.205 118.521 118.700 0.044 0.000 2.451 215 N HA 0.078 4.818 4.740 0.000 0.000 0.264 215 N C 0.786 176.243 175.510 -0.090 0.000 1.167 215 N CA -0.015 53.027 53.050 -0.014 0.000 0.898 215 N CB 0.126 38.596 38.487 -0.028 0.000 1.176 215 N HN 0.034 nan 8.380 nan 0.000 0.507 216 N N 1.698 120.360 118.700 -0.064 0.000 2.094 216 N HA -0.243 4.497 4.740 0.000 0.000 0.191 216 N C 1.799 177.255 175.510 -0.089 0.000 1.023 216 N CA 1.941 54.947 53.050 -0.073 0.000 0.857 216 N CB -0.148 38.370 38.487 0.052 0.000 1.013 216 N HN 0.483 nan 8.380 nan 0.000 0.426 217 A N 0.236 123.040 122.820 -0.026 0.000 1.898 217 A HA -0.143 4.177 4.320 0.000 0.000 0.216 217 A C 2.153 179.714 177.584 -0.038 0.000 1.181 217 A CA 1.617 53.651 52.037 -0.004 0.000 0.620 217 A CB -0.849 18.165 19.000 0.023 0.000 0.819 217 A HN 0.602 nan 8.150 nan 0.000 0.442 218 E N -0.090 120.085 120.200 -0.042 0.000 2.077 218 E HA -0.165 4.185 4.350 0.000 0.000 0.193 218 E C 1.908 178.433 176.600 -0.124 0.000 0.989 218 E CA 1.148 57.529 56.400 -0.031 0.000 0.800 218 E CB -0.194 29.534 29.700 0.046 0.000 0.746 218 E HN 0.636 nan 8.360 nan 0.000 0.452 219 L N 1.018 122.091 121.223 -0.250 0.000 2.093 219 L HA -0.150 4.190 4.340 0.000 0.000 0.208 219 L C 2.690 179.305 176.870 -0.425 0.000 1.085 219 L CA 0.846 55.432 54.840 -0.423 0.000 0.755 219 L CB -0.602 40.863 42.059 -0.991 0.000 0.904 219 L HN 0.282 nan 8.230 nan 0.000 0.435 220 N N 0.472 118.968 118.700 -0.339 0.000 2.142 220 N HA -0.189 4.551 4.740 0.000 0.000 0.186 220 N C 1.543 177.008 175.510 -0.075 0.000 1.023 220 N CA 1.290 54.343 53.050 0.005 0.000 0.852 220 N CB 0.003 38.594 38.487 0.173 0.000 0.998 220 N HN 0.328 nan 8.380 nan 0.000 0.424 221 N N 1.295 119.940 118.700 -0.092 0.000 2.120 221 N HA -0.143 4.597 4.740 0.000 0.000 0.188 221 N C 1.744 177.136 175.510 -0.197 0.000 1.024 221 N CA 0.491 53.476 53.050 -0.108 0.000 0.852 221 N CB -0.532 37.928 38.487 -0.045 0.000 1.003 221 N HN 0.268 nan 8.380 nan 0.000 0.424 222 L N 1.060 122.135 121.223 -0.246 0.000 2.056 222 L HA 0.058 4.398 4.340 0.000 0.000 0.207 222 L C 2.068 178.725 176.870 -0.354 0.000 1.078 222 L CA 1.458 56.103 54.840 -0.325 0.000 0.749 222 L CB -1.002 40.794 42.059 -0.438 0.000 0.901 222 L HN 0.107 nan 8.230 nan 0.000 0.433 223 A N -0.457 122.153 122.820 -0.350 0.000 1.902 223 A HA -0.261 4.059 4.320 0.000 0.000 0.217 223 A C 2.459 179.596 177.584 -0.745 0.000 1.181 223 A CA 1.944 53.699 52.037 -0.470 0.000 0.623 223 A CB -0.652 18.246 19.000 -0.169 0.000 0.818 223 A HN 0.517 nan 8.150 nan 0.000 0.443 224 K N -0.258 119.587 120.400 -0.925 0.000 2.063 224 K HA -0.125 4.195 4.320 0.000 0.000 0.208 224 K C 2.122 178.418 176.600 -0.507 0.000 1.048 224 K CA 1.353 57.079 56.287 -0.935 0.000 0.928 224 K CB -0.336 31.844 32.500 -0.533 0.000 0.713 224 K HN 0.363 nan 8.250 nan 0.000 0.442 225 A N 0.867 123.426 122.820 -0.435 0.000 1.930 225 A HA -0.035 4.285 4.320 0.000 0.000 0.217 225 A C 2.283 179.406 177.584 -0.767 0.000 1.175 225 A CA 1.665 53.407 52.037 -0.492 0.000 0.627 225 A CB -0.631 18.155 19.000 -0.355 0.000 0.815 225 A HN 0.488 nan 8.150 nan 0.000 0.443 226 A N 0.001 122.413 122.820 -0.680 0.000 1.930 226 A HA 0.026 4.346 4.320 0.000 0.000 0.217 226 A C 2.293 179.623 177.584 -0.423 0.000 1.175 226 A CA 1.983 53.674 52.037 -0.576 0.000 0.627 226 A CB -1.121 17.657 19.000 -0.371 0.000 0.815 226 A HN 1.125 nan 8.150 nan 0.000 0.443 227 V N -1.616 118.072 119.914 -0.377 0.000 2.548 227 V HA -0.147 3.973 4.120 0.000 0.000 0.249 227 V C 2.159 178.132 176.094 -0.202 0.000 1.055 227 V CA 2.327 64.472 62.300 -0.259 0.000 1.065 227 V CB -0.861 30.911 31.823 -0.085 0.000 0.681 227 V HN 0.543 nan 8.190 nan 0.000 0.462 228 K N 0.759 121.020 120.400 -0.231 0.000 2.026 228 K HA -0.269 4.051 4.320 0.000 0.000 0.208 228 K C 2.273 178.761 176.600 -0.187 0.000 1.048 228 K CA 2.064 58.246 56.287 -0.174 0.000 0.929 228 K CB -0.205 32.186 32.500 -0.181 0.000 0.713 228 K HN 0.583 nan 8.250 nan 0.000 0.439 229 E N 1.069 121.100 120.200 -0.281 0.000 2.077 229 E HA -0.196 4.154 4.350 0.000 0.000 0.193 229 E C 1.961 178.465 176.600 -0.160 0.000 0.989 229 E CA 1.200 57.469 56.400 -0.219 0.000 0.800 229 E CB -0.292 29.230 29.700 -0.296 0.000 0.746 229 E HN 0.403 nan 8.360 nan 0.000 0.452 230 L N -0.293 120.812 121.223 -0.196 0.000 2.083 230 L HA -0.106 4.234 4.340 0.000 0.000 0.209 230 L C 2.189 178.984 176.870 -0.124 0.000 1.083 230 L CA 1.658 56.386 54.840 -0.185 0.000 0.752 230 L CB -0.362 41.497 42.059 -0.333 0.000 0.899 230 L HN 0.275 nan 8.230 nan 0.000 0.433 231 A N -0.852 121.909 122.820 -0.098 0.000 2.119 231 A HA -0.151 4.170 4.320 0.000 0.000 0.217 231 A C 2.258 179.814 177.584 -0.048 0.000 1.153 231 A CA 1.481 53.497 52.037 -0.035 0.000 0.692 231 A CB -0.989 18.004 19.000 -0.011 0.000 0.799 231 A HN 0.635 nan 8.150 nan 0.000 0.458 232 T N -2.275 112.231 114.554 -0.081 0.000 2.881 232 T HA -0.115 4.235 4.350 0.000 0.000 0.270 232 T C 1.642 176.263 174.700 -0.131 0.000 1.068 232 T CA 1.485 63.535 62.100 -0.083 0.000 1.131 232 T CB -0.282 68.539 68.868 -0.078 0.000 0.871 232 T HN 0.169 nan 8.240 nan 0.000 0.479 233 L N -0.625 120.468 121.223 -0.217 0.000 2.102 233 L HA 0.282 4.622 4.340 0.000 0.000 0.202 233 L C 1.135 177.647 176.870 -0.596 0.000 1.076 233 L CA 1.420 55.965 54.840 -0.491 0.000 0.761 233 L CB -0.239 41.419 42.059 -0.670 0.000 0.921 233 L HN 0.319 nan 8.230 nan 0.000 0.444 234 Y N -1.471 118.837 120.300 0.013 0.000 2.728 234 Y HA 0.492 5.042 4.550 0.000 0.000 0.256 234 Y C 1.444 177.359 175.900 0.025 0.000 1.112 234 Y CA -0.303 57.809 58.100 0.020 0.000 1.240 234 Y CB 0.157 38.630 38.460 0.022 0.000 1.337 234 Y HN 0.104 nan 8.280 nan 0.000 0.559 235 G N 0.584 109.455 108.800 0.117 0.000 2.148 235 G HA2 -0.292 3.669 3.960 0.000 0.000 0.254 235 G HA3 -0.292 3.669 3.960 0.000 0.000 0.254 235 G C 0.225 175.189 174.900 0.107 0.000 0.981 235 G CA 0.431 45.584 45.100 0.089 0.000 0.670 235 G HN 0.240 nan 8.290 nan 0.000 0.528 236 T N 1.507 116.148 114.554 0.145 0.000 2.888 236 T HA 0.390 4.740 4.350 0.000 0.000 0.301 236 T C 0.537 175.356 174.700 0.198 0.000 1.001 236 T CA 0.421 62.627 62.100 0.177 0.000 1.147 236 T CB 0.904 69.915 68.868 0.239 0.000 0.931 236 T HN 0.364 nan 8.240 nan 0.000 0.541 237 K N 2.984 123.495 120.400 0.185 0.000 2.240 237 K HA 0.363 4.683 4.320 0.000 0.000 0.271 237 K C -1.062 175.688 176.600 0.249 0.000 1.018 237 K CA -0.567 55.827 56.287 0.178 0.000 0.874 237 K CB 0.925 33.480 32.500 0.093 0.000 1.098 237 K HN 0.480 nan 8.250 nan 0.000 0.458 238 Y N 0.794 121.112 120.300 0.030 0.000 2.420 238 Y HA 0.204 4.754 4.550 0.000 0.000 0.334 238 Y C 0.958 176.890 175.900 0.054 0.000 1.094 238 Y CA -0.703 57.415 58.100 0.031 0.000 1.126 238 Y CB 1.833 40.306 38.460 0.021 0.000 1.217 238 Y HN 0.621 nan 8.280 nan 0.000 0.462 239 T N -0.149 114.468 114.554 0.105 0.000 2.923 239 T HA 0.785 5.136 4.350 0.000 0.000 0.281 239 T C -1.246 173.513 174.700 0.098 0.000 0.995 239 T CA -0.597 61.515 62.100 0.020 0.000 0.985 239 T CB 1.665 70.458 68.868 -0.125 0.000 1.114 239 T HN 0.569 nan 8.240 nan 0.000 0.548 240 Y N -2.740 117.540 120.300 -0.033 0.000 2.624 240 Y HA 0.772 5.322 4.550 0.000 0.000 0.334 240 Y C -0.342 175.522 175.900 -0.059 0.000 1.155 240 Y CA -0.809 57.269 58.100 -0.037 0.000 1.046 240 Y CB 1.032 39.496 38.460 0.008 0.000 1.316 240 Y HN 1.256 nan 8.280 nan 0.000 0.457 241 G N 0.326 109.128 108.800 0.003 0.000 2.341 241 G HA2 0.393 4.353 3.960 0.000 0.000 0.293 241 G HA3 0.393 4.353 3.960 0.000 0.000 0.293 241 G C -3.601 170.806 174.900 -0.821 0.000 1.298 241 G CA -1.236 43.706 45.100 -0.263 0.000 0.868 241 G HN 0.484 nan 8.290 nan 0.000 0.540 242 P HA 0.220 nan 4.420 nan 0.000 0.268 242 P C 1.245 178.271 177.300 -0.458 0.000 1.205 242 P CA 0.745 63.370 63.100 -0.791 0.000 0.771 242 P CB 0.902 32.363 31.700 -0.399 0.000 0.858 243 G N 2.687 111.247 108.800 -0.399 0.000 2.446 243 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 243 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 243 G C 1.510 176.246 174.900 -0.273 0.000 1.168 243 G CA 0.981 45.897 45.100 -0.306 0.000 0.771 243 G HN 0.549 nan 8.290 nan 0.000 0.551 244 A N -0.355 122.302 122.820 -0.271 0.000 1.902 244 A HA -0.042 4.278 4.320 0.000 0.000 0.217 244 A C 2.507 180.017 177.584 -0.123 0.000 1.181 244 A CA 2.575 54.418 52.037 -0.323 0.000 0.623 244 A CB -0.978 17.594 19.000 -0.713 0.000 0.818 244 A HN 0.389 nan 8.150 nan 0.000 0.443 245 T N -1.750 112.794 114.554 -0.017 0.000 2.978 245 T HA -0.043 4.308 4.350 0.000 0.000 0.262 245 T C 1.802 176.483 174.700 -0.031 0.000 1.063 245 T CA 1.972 64.138 62.100 0.110 0.000 1.140 245 T CB -0.332 68.595 68.868 0.098 0.000 0.886 245 T HN 0.471 nan 8.240 nan 0.000 0.470 246 T N 1.030 115.504 114.554 -0.133 0.000 2.978 246 T HA 0.299 4.649 4.350 0.000 0.000 0.262 246 T C 1.524 176.110 174.700 -0.189 0.000 1.063 246 T CA 0.666 62.663 62.100 -0.171 0.000 1.140 246 T CB 0.162 68.895 68.868 -0.224 0.000 0.886 246 T HN 0.351 nan 8.240 nan 0.000 0.470 247 I N -1.401 119.017 120.570 -0.253 0.000 4.021 247 I HA 0.314 4.484 4.170 0.000 0.000 0.245 247 I C -0.484 175.469 176.117 -0.273 0.000 1.093 247 I CA -0.395 60.678 61.300 -0.378 0.000 1.702 247 I CB 0.798 38.383 38.000 -0.691 0.000 1.597 247 I HN 0.177 nan 8.210 nan 0.000 0.443 248 Y N -1.346 118.911 120.300 -0.072 0.000 2.741 248 Y HA 0.545 5.095 4.550 0.000 0.000 0.339 248 Y C -3.224 172.615 175.900 -0.102 0.000 1.226 248 Y CA -3.329 54.739 58.100 -0.053 0.000 1.072 248 Y CB -0.847 37.592 38.460 -0.036 0.000 1.331 248 Y HN -0.131 nan 8.280 nan 0.000 0.453 249 P HA 0.451 nan 4.420 nan 0.000 0.268 249 P C -0.843 176.550 177.300 0.156 0.000 1.204 249 P CA 0.544 63.645 63.100 0.002 0.000 0.768 249 P CB 0.693 32.361 31.700 -0.054 0.000 0.842 250 A N 2.569 125.448 122.820 0.099 0.000 2.839 250 A HA 0.602 4.923 4.320 0.000 0.000 0.303 250 A C -0.105 177.558 177.584 0.132 0.000 1.181 250 A CA -0.433 51.691 52.037 0.145 0.000 0.808 250 A CB 0.199 19.329 19.000 0.217 0.000 1.391 250 A HN 0.523 nan 8.150 nan 0.000 0.433 251 A N 0.488 123.373 122.820 0.108 0.000 2.366 251 A HA 0.632 4.953 4.320 0.000 0.000 0.249 251 A C 1.506 179.179 177.584 0.147 0.000 1.084 251 A CA 0.709 52.831 52.037 0.142 0.000 0.794 251 A CB -0.002 19.020 19.000 0.037 0.000 1.034 251 A HN 2.659 nan 8.150 nan 0.000 0.491 252 G N 0.181 109.112 108.800 0.218 0.000 2.132 252 G HA2 0.083 4.043 3.960 0.000 0.000 0.234 252 G HA3 0.083 4.043 3.960 0.000 0.000 0.234 252 G C 0.690 175.827 174.900 0.396 0.000 0.989 252 G CA 0.449 45.749 45.100 0.334 0.000 0.676 252 G HN 1.847 nan 8.290 nan 0.000 0.522 253 G N -0.149 108.840 108.800 0.314 0.000 2.476 253 G HA2 0.597 4.557 3.960 0.000 0.000 0.269 253 G HA3 0.597 4.557 3.960 0.000 0.000 0.269 253 G C 1.184 176.143 174.900 0.098 0.000 1.195 253 G CA 0.857 46.090 45.100 0.222 0.000 0.843 253 G HN 1.225 nan 8.290 nan 0.000 0.545 254 S N 0.385 115.959 115.700 -0.209 0.000 2.406 254 S HA -0.135 4.335 4.470 0.000 0.000 0.228 254 S C 1.704 176.145 174.600 -0.264 0.000 1.020 254 S CA 1.485 59.288 58.200 -0.662 0.000 0.965 254 S CB -0.131 62.522 63.200 -0.911 0.000 0.798 254 S HN 0.683 nan 8.310 nan 0.000 0.488 255 D N 1.978 122.379 120.400 0.002 0.000 2.117 255 D HA -0.142 4.498 4.640 0.000 0.000 0.198 255 D C 1.183 177.520 176.300 0.062 0.000 0.982 255 D CA 1.288 55.363 54.000 0.126 0.000 0.828 255 D CB -0.880 40.026 40.800 0.177 0.000 0.967 255 D HN 0.252 nan 8.370 nan 0.000 0.464 256 D N -0.189 120.283 120.400 0.119 0.000 2.117 256 D HA -0.110 4.530 4.640 0.000 0.000 0.197 256 D C 1.673 178.170 176.300 0.327 0.000 0.987 256 D CA 0.686 54.834 54.000 0.246 0.000 0.829 256 D CB -0.645 40.442 40.800 0.478 0.000 0.961 256 D HN 0.388 nan 8.370 nan 0.000 0.460 257 W N 1.966 123.325 121.300 0.098 0.000 2.355 257 W HA -0.112 4.548 4.660 0.000 0.000 0.309 257 W C 2.349 178.854 176.519 -0.024 0.000 1.206 257 W CA 2.279 59.668 57.345 0.073 0.000 1.284 257 W CB -0.397 29.112 29.460 0.083 0.000 1.145 257 W HN -0.047 nan 8.180 nan 0.000 0.502 258 A N -0.573 122.120 122.820 -0.212 0.000 1.908 258 A HA -0.274 4.046 4.320 0.000 0.000 0.218 258 A C 1.908 179.293 177.584 -0.332 0.000 1.181 258 A CA 1.814 53.562 52.037 -0.481 0.000 0.627 258 A CB -1.640 17.026 19.000 -0.556 0.000 0.818 258 A HN 0.587 nan 8.150 nan 0.000 0.445 259 Y N 0.934 121.086 120.300 -0.248 0.000 2.181 259 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 259 Y C 1.720 177.512 175.900 -0.180 0.000 1.146 259 Y CA 2.057 60.032 58.100 -0.209 0.000 1.164 259 Y CB -0.157 38.164 38.460 -0.233 0.000 0.982 259 Y HN 0.329 nan 8.280 nan 0.000 0.515 260 D N -0.374 119.999 120.400 -0.045 0.000 2.310 260 D HA -0.141 4.499 4.640 0.000 0.000 0.212 260 D C 1.716 177.845 176.300 -0.285 0.000 0.965 260 D CA 0.857 54.819 54.000 -0.064 0.000 0.879 260 D CB -0.108 40.757 40.800 0.109 0.000 0.921 260 D HN 0.468 nan 8.370 nan 0.000 0.510 261 Q N -0.793 118.718 119.800 -0.482 0.000 2.451 261 Q HA 0.134 4.474 4.340 0.000 0.000 0.206 261 Q C 1.296 177.078 176.000 -0.364 0.000 0.947 261 Q CA 0.753 56.256 55.803 -0.500 0.000 0.937 261 Q CB 0.908 29.176 28.738 -0.782 0.000 1.025 261 Q HN 0.365 nan 8.270 nan 0.000 0.511 262 G N 0.835 109.399 108.800 -0.393 0.000 2.192 262 G HA2 -0.197 3.763 3.960 0.000 0.000 0.193 262 G HA3 -0.197 3.763 3.960 0.000 0.000 0.193 262 G C 0.111 174.815 174.900 -0.328 0.000 0.999 262 G CA -0.413 44.474 45.100 -0.355 0.000 0.659 262 G HN 0.282 nan 8.290 nan 0.000 0.503 263 I N 1.708 122.091 120.570 -0.312 0.000 2.294 263 I HA 0.213 4.383 4.170 0.000 0.000 0.295 263 I C 1.490 177.481 176.117 -0.210 0.000 1.098 263 I CA -0.573 60.625 61.300 -0.170 0.000 1.277 263 I CB 1.051 39.015 38.000 -0.059 0.000 1.434 263 I HN -0.131 nan 8.210 nan 0.000 0.498 264 K N 4.628 124.856 120.400 -0.286 0.000 2.296 264 K HA -0.005 4.315 4.320 0.000 0.000 0.200 264 K C -0.275 176.050 176.600 -0.457 0.000 1.048 264 K CA 0.949 56.968 56.287 -0.447 0.000 0.966 264 K CB -0.007 32.124 32.500 -0.615 0.000 0.754 264 K HN 0.410 nan 8.250 nan 0.000 0.466 265 Y N 0.198 120.537 120.300 0.066 0.000 2.593 265 Y HA 0.271 4.821 4.550 0.000 0.000 0.331 265 Y C -0.015 175.880 175.900 -0.010 0.000 0.986 265 Y CA -0.725 57.381 58.100 0.010 0.000 1.262 265 Y CB 1.391 39.970 38.460 0.198 0.000 1.098 265 Y HN -0.274 nan 8.280 nan 0.000 0.506 266 S N 4.491 120.061 115.700 -0.215 0.000 2.647 266 S HA 0.799 5.269 4.470 0.000 0.000 0.300 266 S C -1.405 172.994 174.600 -0.335 0.000 1.129 266 S CA -0.414 57.772 58.200 -0.024 0.000 1.029 266 S CB 0.150 63.415 63.200 0.109 0.000 1.007 266 S HN 0.350 nan 8.310 nan 0.000 0.484 267 F N 1.716 121.808 119.950 0.237 0.000 2.578 267 F HA 0.459 4.986 4.527 0.000 0.000 0.311 267 F C 0.417 176.306 175.800 0.147 0.000 1.094 267 F CA -0.626 57.465 58.000 0.152 0.000 0.923 267 F CB 2.452 41.538 39.000 0.143 0.000 1.230 267 F HN 0.290 nan 8.300 nan 0.000 0.450 268 T N 3.211 117.907 114.554 0.236 0.000 2.771 268 T HA 0.506 4.856 4.350 0.000 0.000 0.281 268 T C -0.921 173.850 174.700 0.118 0.000 0.982 268 T CA -0.314 61.883 62.100 0.162 0.000 0.978 268 T CB 0.265 69.118 68.868 -0.024 0.000 0.930 268 T HN 0.153 nan 8.240 nan 0.000 0.447 269 F N 2.479 122.488 119.950 0.099 0.000 2.420 269 F HA 0.374 4.901 4.527 0.000 0.000 0.342 269 F C 0.916 176.787 175.800 0.118 0.000 1.113 269 F CA -0.918 57.145 58.000 0.105 0.000 1.059 269 F CB 1.198 40.224 39.000 0.044 0.000 1.128 269 F HN 0.335 nan 8.300 nan 0.000 0.475 270 E N 5.166 125.491 120.200 0.208 0.000 2.114 270 E HA 0.348 4.698 4.350 0.000 0.000 0.266 270 E C -0.187 176.486 176.600 0.121 0.000 0.896 270 E CA -0.253 56.229 56.400 0.136 0.000 0.750 270 E CB 1.699 31.383 29.700 -0.027 0.000 1.121 270 E HN 0.540 nan 8.360 nan 0.000 0.413 271 L N 1.521 122.866 121.223 0.204 0.000 2.744 271 L HA 0.411 4.751 4.340 0.000 0.000 0.218 271 L C 1.258 178.208 176.870 0.132 0.000 1.190 271 L CA -0.866 54.106 54.840 0.220 0.000 0.869 271 L CB 0.205 42.392 42.059 0.214 0.000 1.652 271 L HN 0.255 nan 8.230 nan 0.000 0.519 272 R N 0.428 121.022 120.500 0.157 0.000 2.784 272 R HA 0.011 4.351 4.340 0.000 0.000 0.266 272 R C -0.694 175.690 176.300 0.139 0.000 1.044 272 R CA -0.217 55.953 56.100 0.116 0.000 1.151 272 R CB 0.218 30.590 30.300 0.119 0.000 1.037 272 R HN 0.617 nan 8.270 nan 0.000 0.478 273 D N 0.670 121.108 120.400 0.063 0.000 2.443 273 D HA 0.118 4.758 4.640 0.000 0.000 0.249 273 D C 0.263 176.584 176.300 0.035 0.000 1.218 273 D CA -0.304 53.711 54.000 0.026 0.000 1.108 273 D CB 0.300 41.107 40.800 0.011 0.000 1.197 273 D HN 0.132 nan 8.370 nan 0.000 0.600 274 K N -1.274 119.115 120.400 -0.018 0.000 2.373 274 K HA 0.359 4.679 4.320 0.000 0.000 0.202 274 K C 0.580 177.174 176.600 -0.009 0.000 1.025 274 K CA 0.451 56.751 56.287 0.021 0.000 1.115 274 K CB 1.416 33.904 32.500 -0.020 0.000 0.858 274 K HN 0.737 nan 8.250 nan 0.000 0.525 275 G N 1.415 110.067 108.800 -0.246 0.000 2.367 275 G HA2 -0.224 3.736 3.960 0.000 0.000 0.181 275 G HA3 -0.224 3.736 3.960 0.000 0.000 0.181 275 G C 1.011 175.683 174.900 -0.380 0.000 1.000 275 G CA 0.121 44.983 45.100 -0.398 0.000 0.693 275 G HN 0.258 nan 8.290 nan 0.000 0.480 276 R N -0.457 119.844 120.500 -0.331 0.000 2.073 276 R HA 0.011 4.351 4.340 0.000 0.000 0.234 276 R C 1.917 177.860 176.300 -0.595 0.000 1.134 276 R CA 2.183 58.019 56.100 -0.440 0.000 0.952 276 R CB -0.200 29.815 30.300 -0.476 0.000 0.850 276 R HN 0.522 nan 8.270 nan 0.000 0.433 277 Y N -1.148 119.004 120.300 -0.247 0.000 2.498 277 Y HA 0.275 4.825 4.550 0.000 0.000 0.259 277 Y C 1.530 177.205 175.900 -0.376 0.000 1.086 277 Y CA 0.123 58.084 58.100 -0.232 0.000 1.287 277 Y CB 0.766 39.139 38.460 -0.144 0.000 1.146 277 Y HN 0.423 nan 8.280 nan 0.000 0.523 278 G N 1.249 109.707 108.800 -0.570 0.000 2.591 278 G HA2 -0.393 3.567 3.960 0.000 0.000 0.298 278 G HA3 -0.393 3.567 3.960 0.000 0.000 0.298 278 G C 0.611 175.143 174.900 -0.612 0.000 1.195 278 G CA 0.747 45.081 45.100 -1.276 0.000 0.989 278 G HN 0.200 nan 8.290 nan 0.000 0.551 279 F N 0.686 120.572 119.950 -0.108 0.000 2.407 279 F HA 0.244 4.771 4.527 0.000 0.000 0.299 279 F C 2.135 177.853 175.800 -0.136 0.000 1.097 279 F CA 0.733 58.739 58.000 0.009 0.000 1.422 279 F CB -0.010 38.999 39.000 0.015 0.000 1.067 279 F HN 0.145 nan 8.300 nan 0.000 0.539 280 I N 1.949 122.520 120.570 0.002 0.000 3.184 280 I HA 0.102 4.272 4.170 0.000 0.000 0.311 280 I C -0.035 176.070 176.117 -0.019 0.000 1.243 280 I CA -0.575 60.674 61.300 -0.085 0.000 1.393 280 I CB -1.389 36.566 38.000 -0.075 0.000 1.471 280 I HN -0.066 nan 8.210 nan 0.000 0.540 281 L N 5.230 126.472 121.223 0.030 0.000 2.455 281 L HA 0.310 4.650 4.340 0.000 0.000 0.272 281 L C -2.056 174.854 176.870 0.066 0.000 1.174 281 L CA -0.884 53.987 54.840 0.052 0.000 0.869 281 L CB 0.120 42.275 42.059 0.159 0.000 1.130 281 L HN 0.088 nan 8.230 nan 0.000 0.474 282 P HA 0.029 nan 4.420 nan 0.000 0.266 282 P C 0.067 177.359 177.300 -0.013 0.000 1.195 282 P CA 0.037 63.047 63.100 -0.150 0.000 0.768 282 P CB 0.459 31.933 31.700 -0.378 0.000 0.838 283 E N 1.063 121.255 120.200 -0.012 0.000 2.209 283 E HA -0.177 4.173 4.350 0.000 0.000 0.196 283 E C 1.607 178.132 176.600 -0.125 0.000 0.993 283 E CA 1.569 57.868 56.400 -0.169 0.000 0.819 283 E CB -0.213 29.386 29.700 -0.168 0.000 0.745 283 E HN 0.540 nan 8.360 nan 0.000 0.477 284 S N 0.399 116.043 115.700 -0.094 0.000 2.507 284 S HA -0.145 4.325 4.470 0.000 0.000 0.235 284 S C 1.647 176.193 174.600 -0.090 0.000 0.988 284 S CA 0.738 58.889 58.200 -0.082 0.000 0.944 284 S CB 0.015 63.167 63.200 -0.081 0.000 0.762 284 S HN 0.250 nan 8.310 nan 0.000 0.526 285 Q N -0.195 119.551 119.800 -0.089 0.000 2.282 285 Q HA 0.377 4.718 4.340 0.000 0.000 0.206 285 Q C 1.507 177.463 176.000 -0.073 0.000 0.878 285 Q CA -0.123 55.631 55.803 -0.082 0.000 0.944 285 Q CB -0.020 28.686 28.738 -0.054 0.000 1.100 285 Q HN 0.588 nan 8.270 nan 0.000 0.509 286 I N 1.070 121.593 120.570 -0.078 0.000 2.179 286 I HA -0.333 3.838 4.170 0.000 0.000 0.242 286 I C 2.723 178.702 176.117 -0.231 0.000 1.088 286 I CA 1.321 62.570 61.300 -0.085 0.000 1.357 286 I CB -0.288 37.652 38.000 -0.101 0.000 1.051 286 I HN 0.314 nan 8.210 nan 0.000 0.409 287 Q N 1.634 121.300 119.800 -0.223 0.000 2.030 287 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 287 Q C 2.257 178.029 176.000 -0.380 0.000 0.986 287 Q CA 2.468 58.030 55.803 -0.401 0.000 0.843 287 Q CB -0.182 28.551 28.738 -0.007 0.000 0.904 287 Q HN 0.522 nan 8.270 nan 0.000 0.420 288 A N 0.161 122.855 122.820 -0.210 0.000 1.898 288 A HA -0.118 4.202 4.320 0.000 0.000 0.216 288 A C 2.311 179.878 177.584 -0.030 0.000 1.181 288 A CA 1.880 53.824 52.037 -0.155 0.000 0.620 288 A CB -0.901 17.804 19.000 -0.491 0.000 0.819 288 A HN 0.532 nan 8.150 nan 0.000 0.442 289 T N -0.676 113.828 114.554 -0.083 0.000 2.708 289 T HA -0.198 4.152 4.350 0.000 0.000 0.266 289 T C 1.922 176.585 174.700 -0.062 0.000 1.037 289 T CA 1.698 63.793 62.100 -0.009 0.000 1.146 289 T CB -0.655 68.231 68.868 0.031 0.000 0.865 289 T HN 0.572 nan 8.240 nan 0.000 0.435 290 C N 1.348 120.503 119.300 -0.242 0.000 2.446 290 C HA -0.006 4.454 4.460 0.000 0.000 0.277 290 C C 2.790 177.640 174.990 -0.233 0.000 1.275 290 C CA 0.313 59.156 59.018 -0.293 0.000 1.727 290 C CB -0.960 26.149 27.740 -1.052 0.000 2.010 290 C HN 0.619 nan 8.230 nan 0.000 0.486 291 E N 0.906 120.938 120.200 -0.279 0.000 2.077 291 E HA -0.218 4.132 4.350 0.000 0.000 0.193 291 E C 2.217 178.867 176.600 0.082 0.000 0.989 291 E CA 1.489 57.914 56.400 0.042 0.000 0.800 291 E CB -0.292 29.502 29.700 0.157 0.000 0.746 291 E HN 0.804 nan 8.360 nan 0.000 0.452 292 E N 0.498 120.743 120.200 0.076 0.000 2.107 292 E HA -0.117 4.233 4.350 0.000 0.000 0.191 292 E C 1.816 178.396 176.600 -0.033 0.000 0.982 292 E CA 1.343 57.755 56.400 0.020 0.000 0.809 292 E CB -0.277 29.474 29.700 0.085 0.000 0.756 292 E HN -0.012 nan 8.360 nan 0.000 0.459 293 T N 1.262 115.783 114.554 -0.055 0.000 2.788 293 T HA -0.090 4.261 4.350 0.000 0.000 0.268 293 T C 1.829 176.499 174.700 -0.050 0.000 1.044 293 T CA 1.334 63.314 62.100 -0.201 0.000 1.139 293 T CB -0.091 68.440 68.868 -0.562 0.000 0.867 293 T HN 0.129 nan 8.240 nan 0.000 0.454 294 M N 0.918 120.650 119.600 0.221 0.000 2.144 294 M HA -0.020 4.461 4.480 0.000 0.000 0.260 294 M C 2.238 178.661 176.300 0.204 0.000 1.067 294 M CA 1.367 56.875 55.300 0.346 0.000 1.095 294 M CB -1.278 31.537 32.600 0.359 0.000 1.365 294 M HN 0.297 nan 8.290 nan 0.000 0.406 295 L N -0.734 120.557 121.223 0.113 0.000 2.046 295 L HA -0.170 4.170 4.340 0.000 0.000 0.208 295 L C 2.694 179.621 176.870 0.096 0.000 1.077 295 L CA 1.185 56.079 54.840 0.090 0.000 0.747 295 L CB -0.971 41.099 42.059 0.017 0.000 0.896 295 L HN 0.264 nan 8.230 nan 0.000 0.432 296 A N 0.243 123.079 122.820 0.027 0.000 1.898 296 A HA -0.146 4.174 4.320 0.000 0.000 0.216 296 A C 2.166 179.814 177.584 0.108 0.000 1.181 296 A CA 1.152 53.211 52.037 0.037 0.000 0.620 296 A CB -0.400 18.615 19.000 0.025 0.000 0.819 296 A HN 0.242 nan 8.150 nan 0.000 0.442 297 I N 0.126 120.722 120.570 0.043 0.000 2.226 297 I HA -0.214 3.956 4.170 0.000 0.000 0.245 297 I C 2.192 178.411 176.117 0.170 0.000 1.100 297 I CA 1.619 62.948 61.300 0.049 0.000 1.374 297 I CB -1.176 36.868 38.000 0.073 0.000 1.057 297 I HN 0.377 nan 8.210 nan 0.000 0.413 298 K N -0.339 120.210 120.400 0.248 0.000 2.097 298 K HA -0.213 4.107 4.320 0.000 0.000 0.205 298 K C 2.222 178.970 176.600 0.248 0.000 1.050 298 K CA 1.213 57.698 56.287 0.330 0.000 0.938 298 K CB -0.335 32.422 32.500 0.429 0.000 0.718 298 K HN 0.213 nan 8.250 nan 0.000 0.442 299 Y N 1.379 121.739 120.300 0.099 0.000 2.145 299 Y HA -0.268 4.282 4.550 0.000 0.000 0.286 299 Y C 2.050 177.973 175.900 0.038 0.000 1.145 299 Y CA 1.190 59.323 58.100 0.055 0.000 1.148 299 Y CB -0.089 38.365 38.460 -0.010 0.000 0.981 299 Y HN -0.247 nan 8.280 nan 0.000 0.507 300 V N -0.670 119.350 119.914 0.176 0.000 2.407 300 V HA -0.321 3.800 4.120 0.000 0.000 0.248 300 V C 2.219 178.326 176.094 0.021 0.000 1.055 300 V CA 2.365 64.708 62.300 0.072 0.000 1.049 300 V CB -1.044 30.813 31.823 0.057 0.000 0.662 300 V HN 0.470 nan 8.190 nan 0.000 0.455 301 T N 0.241 114.774 114.554 -0.034 0.000 2.708 301 T HA -0.221 4.129 4.350 0.000 0.000 0.266 301 T C 1.847 176.358 174.700 -0.315 0.000 1.037 301 T CA 1.990 63.955 62.100 -0.224 0.000 1.146 301 T CB -0.456 68.132 68.868 -0.467 0.000 0.865 301 T HN 0.543 nan 8.240 nan 0.000 0.435 302 N N 0.172 118.748 118.700 -0.208 0.000 2.166 302 N HA -0.130 4.610 4.740 0.000 0.000 0.186 302 N C 1.607 177.111 175.510 -0.010 0.000 1.019 302 N CA 1.154 54.226 53.050 0.038 0.000 0.856 302 N CB -0.375 38.205 38.487 0.153 0.000 0.993 302 N HN 0.511 nan 8.380 nan 0.000 0.426 303 Y N 0.188 120.378 120.300 -0.183 0.000 2.145 303 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 303 Y C 2.096 177.952 175.900 -0.073 0.000 1.145 303 Y CA 1.520 59.540 58.100 -0.133 0.000 1.148 303 Y CB -0.363 37.958 38.460 -0.232 0.000 0.981 303 Y HN -0.057 nan 8.280 nan 0.000 0.507 304 V N 0.603 120.510 119.914 -0.011 0.000 2.332 304 V HA -0.347 3.774 4.120 0.000 0.000 0.248 304 V C 2.452 178.522 176.094 -0.040 0.000 1.055 304 V CA 2.013 64.251 62.300 -0.103 0.000 1.038 304 V CB -0.810 30.976 31.823 -0.060 0.000 0.651 304 V HN 0.470 nan 8.190 nan 0.000 0.450 305 L N 0.408 121.604 121.223 -0.045 0.000 2.127 305 L HA -0.129 4.211 4.340 0.000 0.000 0.211 305 L C 2.323 179.165 176.870 -0.047 0.000 1.089 305 L CA 1.655 56.483 54.840 -0.020 0.000 0.757 305 L CB -0.758 41.321 42.059 0.032 0.000 0.899 305 L HN 0.514 nan 8.230 nan 0.000 0.434 306 G N -2.777 105.964 108.800 -0.099 0.000 2.985 306 G HA2 -0.064 3.897 3.960 0.000 0.000 0.209 306 G HA3 -0.064 3.897 3.960 0.000 0.000 0.209 306 G C 0.751 175.363 174.900 -0.479 0.000 1.165 306 G CA -0.077 44.876 45.100 -0.245 0.000 0.776 306 G HN 0.466 nan 8.290 nan 0.000 0.541 307 H N -0.068 118.873 119.070 -0.214 0.000 2.676 307 H HA 0.311 4.867 4.556 0.000 0.000 0.238 307 H C 0.143 175.480 175.328 0.015 0.000 1.276 307 H CA -0.396 55.579 56.048 -0.121 0.000 0.983 307 H CB 0.384 30.041 29.762 -0.175 0.000 2.000 307 H HN 0.136 nan 8.280 nan 0.000 0.584 308 L N 0.000 121.258 121.223 0.058 0.000 2.949 308 L HA 0.000 4.340 4.340 0.000 0.000 0.249 308 L CA 0.000 54.884 54.840 0.073 0.000 0.813 308 L CB 0.000 42.080 42.059 0.035 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502