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 1z5r_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 0.000 174.903 174.900 0.004 0.000 0.946 6 G CA 0.000 45.105 45.100 0.009 0.000 0.502 7 H N 0.604 119.626 119.070 -0.080 0.000 2.732 7 H HA 0.609 5.163 4.556 -0.003 0.000 0.351 7 H C -0.657 174.575 175.328 -0.161 0.000 1.090 7 H CA 1.004 56.960 56.048 -0.152 0.000 1.431 7 H CB 1.590 31.252 29.762 -0.167 0.000 1.447 7 H HN 0.494 nan 8.280 nan 0.000 0.582 8 S N 3.834 119.086 115.700 -0.747 0.000 2.547 8 S HA 0.205 4.673 4.470 -0.003 0.000 0.281 8 S C -0.175 174.029 174.600 -0.661 0.000 1.118 8 S CA -0.688 57.238 58.200 -0.457 0.000 0.947 8 S CB 0.668 63.758 63.200 -0.183 0.000 1.053 8 S HN 0.604 nan 8.310 nan 0.000 0.482 9 Y N 2.064 122.220 120.300 -0.239 0.000 2.561 9 Y HA 0.213 4.762 4.550 -0.003 0.000 0.291 9 Y C 1.860 177.838 175.900 0.130 0.000 1.141 9 Y CA 0.572 58.631 58.100 -0.069 0.000 1.303 9 Y CB 0.297 38.716 38.460 -0.069 0.000 1.015 9 Y HN 0.674 nan 8.280 nan 0.000 0.547 10 E N 0.170 120.471 120.200 0.168 0.000 2.496 10 E HA 0.150 4.498 4.350 -0.003 0.000 0.200 10 E C -0.306 176.239 176.600 -0.091 0.000 1.016 10 E CA 0.098 56.560 56.400 0.104 0.000 0.962 10 E CB 0.324 30.109 29.700 0.141 0.000 1.071 10 E HN 0.304 nan 8.360 nan 0.000 0.457 11 K N 0.145 120.447 120.400 -0.163 0.000 2.508 11 K HA 0.342 4.660 4.320 -0.003 0.000 0.260 11 K C -1.321 175.162 176.600 -0.195 0.000 0.949 11 K CA -0.884 55.281 56.287 -0.204 0.000 0.834 11 K CB 1.584 34.036 32.500 -0.080 0.000 1.365 11 K HN -0.109 nan 8.250 nan 0.000 0.437 12 Y N 1.209 121.599 120.300 0.150 0.000 2.335 12 Y HA 0.159 4.707 4.550 -0.003 0.000 0.331 12 Y C 0.492 176.531 175.900 0.232 0.000 1.094 12 Y CA -0.326 57.894 58.100 0.200 0.000 1.253 12 Y CB 0.422 39.066 38.460 0.305 0.000 1.203 12 Y HN 0.301 nan 8.280 nan 0.000 0.508 13 N N 3.027 121.853 118.700 0.210 0.000 2.405 13 N HA 0.145 4.883 4.740 -0.003 0.000 0.299 13 N C -0.583 174.714 175.510 -0.355 0.000 1.075 13 N CA -0.737 52.275 53.050 -0.063 0.000 0.884 13 N CB 1.321 39.715 38.487 -0.155 0.000 1.194 13 N HN 0.670 nan 8.380 nan 0.000 0.491 14 N N 0.276 118.378 118.700 -0.996 0.000 2.354 14 N HA -0.042 4.696 4.740 -0.003 0.000 0.246 14 N C 1.075 176.332 175.510 -0.422 0.000 1.285 14 N CA -0.520 51.655 53.050 -1.458 0.000 0.925 14 N CB 0.951 38.506 38.487 -1.553 0.000 1.174 14 N HN 0.677 nan 8.380 nan 0.000 0.478 15 W N 0.716 121.789 121.300 -0.378 0.000 2.338 15 W HA -0.258 4.400 4.660 -0.003 0.000 0.304 15 W C 1.411 177.904 176.519 -0.043 0.000 1.212 15 W CA 2.095 59.413 57.345 -0.046 0.000 1.264 15 W CB 0.113 29.609 29.460 0.060 0.000 1.142 15 W HN 0.874 nan 8.180 nan 0.000 0.512 16 E N -0.259 119.803 120.200 -0.230 0.000 2.118 16 E HA -0.236 4.112 4.350 -0.003 0.000 0.195 16 E C 1.809 178.222 176.600 -0.311 0.000 0.992 16 E CA 2.230 58.459 56.400 -0.285 0.000 0.804 16 E CB -0.994 28.621 29.700 -0.143 0.000 0.741 16 E HN 0.010 nan 8.360 nan 0.000 0.458 17 T N 1.116 115.515 114.554 -0.259 0.000 2.812 17 T HA 0.015 4.363 4.350 -0.003 0.000 0.264 17 T C 1.941 176.563 174.700 -0.130 0.000 1.042 17 T CA 1.179 63.180 62.100 -0.165 0.000 1.140 17 T CB -0.180 68.605 68.868 -0.139 0.000 0.870 17 T HN 0.157 nan 8.240 nan 0.000 0.445 18 I N 1.115 121.570 120.570 -0.191 0.000 2.226 18 I HA -0.167 4.001 4.170 -0.003 0.000 0.245 18 I C 2.746 178.708 176.117 -0.259 0.000 1.100 18 I CA 1.406 62.637 61.300 -0.114 0.000 1.374 18 I CB -0.380 37.602 38.000 -0.030 0.000 1.057 18 I HN 0.345 nan 8.210 nan 0.000 0.413 19 E N 1.529 121.267 120.200 -0.770 0.000 2.058 19 E HA -0.272 4.076 4.350 -0.003 0.000 0.194 19 E C 2.269 178.621 176.600 -0.415 0.000 0.997 19 E CA 1.572 57.538 56.400 -0.723 0.000 0.801 19 E CB -0.081 29.121 29.700 -0.830 0.000 0.746 19 E HN 0.469 nan 8.360 nan 0.000 0.450 20 A N 0.513 123.154 122.820 -0.299 0.000 1.933 20 A HA -0.191 4.127 4.320 -0.003 0.000 0.218 20 A C 1.882 179.347 177.584 -0.199 0.000 1.175 20 A CA 1.415 53.325 52.037 -0.213 0.000 0.628 20 A CB -1.176 17.737 19.000 -0.145 0.000 0.814 20 A HN 0.730 nan 8.150 nan 0.000 0.444 21 W N 1.791 122.876 121.300 -0.358 0.000 2.358 21 W HA -0.224 4.434 4.660 -0.003 0.000 0.303 21 W C 2.444 178.749 176.519 -0.356 0.000 1.208 21 W CA 2.915 60.004 57.345 -0.427 0.000 1.274 21 W CB -0.564 28.499 29.460 -0.662 0.000 1.138 21 W HN 0.396 nan 8.180 nan 0.000 0.515 22 T N -0.977 113.285 114.554 -0.486 0.000 2.833 22 T HA -0.256 4.092 4.350 -0.003 0.000 0.269 22 T C 1.737 176.053 174.700 -0.639 0.000 1.054 22 T CA 1.739 63.404 62.100 -0.724 0.000 1.135 22 T CB -0.436 68.130 68.868 -0.503 0.000 0.869 22 T HN 0.085 nan 8.240 nan 0.000 0.466 23 K N 1.160 121.254 120.400 -0.511 0.000 2.031 23 K HA 0.027 4.345 4.320 -0.003 0.000 0.205 23 K C 2.565 178.960 176.600 -0.342 0.000 1.049 23 K CA 1.539 57.597 56.287 -0.382 0.000 0.939 23 K CB -0.715 31.606 32.500 -0.297 0.000 0.717 23 K HN 0.389 nan 8.250 nan 0.000 0.438 24 Q N 0.066 119.654 119.800 -0.354 0.000 2.020 24 Q HA -0.077 4.261 4.340 -0.003 0.000 0.202 24 Q C 2.021 177.815 176.000 -0.343 0.000 0.982 24 Q CA 1.857 57.484 55.803 -0.292 0.000 0.838 24 Q CB -0.648 27.947 28.738 -0.239 0.000 0.899 24 Q HN 0.174 nan 8.270 nan 0.000 0.423 25 V N -0.150 119.428 119.914 -0.560 0.000 2.407 25 V HA -0.271 3.847 4.120 -0.003 0.000 0.248 25 V C 1.825 177.697 176.094 -0.369 0.000 1.055 25 V CA 2.433 64.422 62.300 -0.518 0.000 1.049 25 V CB -0.542 30.745 31.823 -0.893 0.000 0.662 25 V HN 0.573 nan 8.190 nan 0.000 0.455 26 T N 0.122 114.444 114.554 -0.386 0.000 2.737 26 T HA -0.142 4.206 4.350 -0.003 0.000 0.265 26 T C 2.014 176.601 174.700 -0.188 0.000 1.038 26 T CA 1.808 63.751 62.100 -0.261 0.000 1.144 26 T CB -0.359 68.359 68.868 -0.251 0.000 0.866 26 T HN 0.785 nan 8.240 nan 0.000 0.434 27 S N 1.864 117.451 115.700 -0.189 0.000 2.423 27 S HA -0.073 4.395 4.470 -0.003 0.000 0.231 27 S C 1.740 176.271 174.600 -0.115 0.000 1.014 27 S CA 0.869 58.987 58.200 -0.136 0.000 0.965 27 S CB -0.384 62.739 63.200 -0.129 0.000 0.785 27 S HN 0.583 nan 8.310 nan 0.000 0.495 28 E N 1.365 121.486 120.200 -0.132 0.000 2.442 28 E HA 0.139 4.487 4.350 -0.003 0.000 0.195 28 E C -0.107 176.440 176.600 -0.089 0.000 1.030 28 E CA 0.161 56.502 56.400 -0.100 0.000 0.869 28 E CB 0.049 29.691 29.700 -0.097 0.000 0.857 28 E HN 0.541 nan 8.360 nan 0.000 0.505 29 N N 0.937 119.573 118.700 -0.108 0.000 2.664 29 N HA 0.077 4.815 4.740 -0.003 0.000 0.287 29 N C -2.252 173.200 175.510 -0.098 0.000 1.869 29 N CA -0.683 52.310 53.050 -0.095 0.000 0.832 29 N CB 1.246 39.672 38.487 -0.102 0.000 1.293 29 N HN 0.061 nan 8.380 nan 0.000 0.498 30 P HA -0.125 nan 4.420 nan 0.000 0.222 30 P C 0.540 177.797 177.300 -0.072 0.000 1.147 30 P CA 1.308 64.364 63.100 -0.075 0.000 0.790 30 P CB 0.245 31.908 31.700 -0.061 0.000 0.780 31 D N -1.059 119.293 120.400 -0.080 0.000 2.340 31 D HA -0.013 4.626 4.640 -0.003 0.000 0.220 31 D C 1.614 177.826 176.300 -0.147 0.000 1.039 31 D CA 0.301 54.245 54.000 -0.094 0.000 0.866 31 D CB -0.618 40.133 40.800 -0.080 0.000 0.913 31 D HN 0.270 nan 8.370 nan 0.000 0.523 32 L N -0.878 120.259 121.223 -0.143 0.000 3.128 32 L HA 0.370 4.708 4.340 -0.003 0.000 0.277 32 L C 0.089 176.895 176.870 -0.106 0.000 1.171 32 L CA 0.046 54.783 54.840 -0.172 0.000 1.008 32 L CB 1.066 43.004 42.059 -0.201 0.000 1.442 32 L HN -0.136 nan 8.230 nan 0.000 0.584 33 I N -0.357 120.159 120.570 -0.091 0.000 2.656 33 I HA 0.303 4.472 4.170 -0.003 0.000 0.292 33 I C -0.689 175.390 176.117 -0.063 0.000 1.144 33 I CA -0.447 60.809 61.300 -0.074 0.000 1.038 33 I CB 2.427 40.360 38.000 -0.112 0.000 1.244 33 I HN -0.089 nan 8.210 nan 0.000 0.420 34 S N 5.128 120.811 115.700 -0.028 0.000 2.538 34 S HA 0.688 5.156 4.470 -0.003 0.000 0.288 34 S C -0.862 173.744 174.600 0.009 0.000 1.108 34 S CA -0.926 57.269 58.200 -0.008 0.000 0.971 34 S CB 2.560 65.776 63.200 0.028 0.000 1.041 34 S HN 0.727 nan 8.310 nan 0.000 0.483 35 R N 0.956 121.451 120.500 -0.007 0.000 2.514 35 R HA 0.702 5.040 4.340 -0.003 0.000 0.301 35 R C -0.971 175.378 176.300 0.081 0.000 0.962 35 R CA -0.177 55.930 56.100 0.011 0.000 0.882 35 R CB 1.782 32.027 30.300 -0.092 0.000 1.143 35 R HN 0.809 nan 8.270 nan 0.000 0.452 36 T N 1.299 115.940 114.554 0.145 0.000 2.883 36 T HA 0.699 5.047 4.350 -0.003 0.000 0.296 36 T C -1.639 173.191 174.700 0.216 0.000 1.117 36 T CA -0.495 61.704 62.100 0.166 0.000 1.006 36 T CB 1.569 70.530 68.868 0.155 0.000 1.191 36 T HN 0.682 nan 8.240 nan 0.000 0.508 37 A N 2.435 125.356 122.820 0.169 0.000 2.303 37 A HA 0.654 4.972 4.320 -0.003 0.000 0.320 37 A C 0.944 178.559 177.584 0.051 0.000 1.192 37 A CA -0.797 51.288 52.037 0.079 0.000 0.821 37 A CB 0.096 19.109 19.000 0.022 0.000 1.188 37 A HN 0.955 nan 8.150 nan 0.000 0.492 38 I N 0.021 120.602 120.570 0.018 0.000 3.956 38 I HA 0.591 4.759 4.170 -0.003 0.000 0.333 38 I C 0.551 176.686 176.117 0.030 0.000 1.302 38 I CA 0.260 61.590 61.300 0.051 0.000 1.122 38 I CB 0.036 38.060 38.000 0.041 0.000 1.013 38 I HN 0.724 nan 8.210 nan 0.000 0.405 39 G N 1.079 109.870 108.800 -0.015 0.000 2.341 39 G HA2 0.333 4.292 3.960 -0.003 0.000 0.293 39 G HA3 0.333 4.292 3.960 -0.003 0.000 0.293 39 G C -0.956 173.904 174.900 -0.067 0.000 1.298 39 G CA -0.121 44.962 45.100 -0.029 0.000 0.868 39 G HN 0.252 nan 8.290 nan 0.000 0.540 40 T N -1.793 112.724 114.554 -0.061 0.000 2.912 40 T HA 0.774 5.122 4.350 -0.003 0.000 0.288 40 T C 0.722 175.382 174.700 -0.068 0.000 1.030 40 T CA 0.331 62.386 62.100 -0.076 0.000 1.020 40 T CB 1.531 70.360 68.868 -0.064 0.000 1.056 40 T HN 1.553 nan 8.240 nan 0.000 0.480 41 T N -0.236 114.272 114.554 -0.077 0.000 2.770 41 T HA 0.330 4.678 4.350 -0.003 0.000 0.281 41 T C 0.908 175.614 174.700 0.010 0.000 0.981 41 T CA -0.752 61.325 62.100 -0.038 0.000 0.955 41 T CB 0.194 69.022 68.868 -0.067 0.000 1.060 41 T HN 0.489 nan 8.240 nan 0.000 0.531 42 F N 0.514 120.426 119.950 -0.062 0.000 2.154 42 F HA 0.057 4.583 4.527 -0.003 0.000 0.301 42 F C 1.702 177.480 175.800 -0.036 0.000 1.087 42 F CA 1.398 59.373 58.000 -0.043 0.000 1.274 42 F CB -0.428 38.554 39.000 -0.030 0.000 1.009 42 F HN 0.415 nan 8.300 nan 0.000 0.485 43 L N -0.392 120.810 121.223 -0.035 0.000 2.629 43 L HA 0.276 4.614 4.340 -0.003 0.000 0.230 43 L C 1.507 178.320 176.870 -0.094 0.000 1.151 43 L CA 0.520 55.301 54.840 -0.098 0.000 0.924 43 L CB -0.811 41.262 42.059 0.024 0.000 1.137 43 L HN 0.402 nan 8.230 nan 0.000 0.457 44 G N -0.133 108.606 108.800 -0.102 0.000 2.136 44 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.242 44 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.242 44 G C 0.093 174.973 174.900 -0.033 0.000 0.989 44 G CA -0.314 44.743 45.100 -0.071 0.000 0.682 44 G HN 0.383 nan 8.290 nan 0.000 0.522 45 N N 0.414 119.086 118.700 -0.047 0.000 2.513 45 N HA 0.252 4.990 4.740 -0.003 0.000 0.274 45 N C 0.081 175.542 175.510 -0.082 0.000 1.189 45 N CA -0.190 52.847 53.050 -0.022 0.000 0.975 45 N CB 0.429 38.826 38.487 -0.150 0.000 1.157 45 N HN 0.467 nan 8.380 nan 0.000 0.465 46 N N 0.636 119.296 118.700 -0.067 0.000 2.444 46 N HA 0.256 4.994 4.740 -0.003 0.000 0.271 46 N C -0.290 174.923 175.510 -0.495 0.000 1.069 46 N CA -0.251 52.600 53.050 -0.331 0.000 0.965 46 N CB 1.172 39.334 38.487 -0.542 0.000 1.092 46 N HN 0.366 nan 8.380 nan 0.000 0.476 47 I N 3.829 124.191 120.570 -0.346 0.000 2.278 47 I HA 0.095 4.263 4.170 -0.003 0.000 0.296 47 I C -0.440 175.575 176.117 -0.171 0.000 1.121 47 I CA -0.380 60.792 61.300 -0.214 0.000 1.267 47 I CB -0.482 37.449 38.000 -0.116 0.000 1.447 47 I HN 0.381 nan 8.210 nan 0.000 0.509 48 Y N 5.984 126.394 120.300 0.183 0.000 2.336 48 Y HA 0.419 4.968 4.550 -0.003 0.000 0.331 48 Y C 0.004 175.951 175.900 0.080 0.000 1.211 48 Y CA -0.624 57.558 58.100 0.137 0.000 1.346 48 Y CB 0.724 39.289 38.460 0.175 0.000 1.271 48 Y HN 0.391 nan 8.280 nan 0.000 0.538 49 L N 3.958 125.304 121.223 0.206 0.000 2.409 49 L HA 0.555 4.893 4.340 -0.003 0.000 0.272 49 L C -1.651 175.284 176.870 0.108 0.000 0.980 49 L CA -0.557 54.326 54.840 0.072 0.000 0.826 49 L CB 1.257 43.248 42.059 -0.112 0.000 1.268 49 L HN 0.539 nan 8.230 nan 0.000 0.407 50 L N 4.753 126.035 121.223 0.098 0.000 2.282 50 L HA 0.506 4.844 4.340 -0.003 0.000 0.288 50 L C -0.044 176.901 176.870 0.124 0.000 1.033 50 L CA -0.554 54.334 54.840 0.080 0.000 0.807 50 L CB 1.406 43.490 42.059 0.041 0.000 1.209 50 L HN 0.582 nan 8.230 nan 0.000 0.423 51 K N 3.578 124.049 120.400 0.118 0.000 2.266 51 K HA 0.406 4.724 4.320 -0.003 0.000 0.274 51 K C -1.152 175.462 176.600 0.024 0.000 1.090 51 K CA -0.476 55.853 56.287 0.069 0.000 0.925 51 K CB 0.940 33.505 32.500 0.108 0.000 1.225 51 K HN 0.358 nan 8.250 nan 0.000 0.458 52 V N 3.474 123.428 119.914 0.068 0.000 2.383 52 V HA 0.709 4.827 4.120 -0.003 0.000 0.275 52 V C 0.497 176.659 176.094 0.113 0.000 1.036 52 V CA -0.201 62.164 62.300 0.109 0.000 0.889 52 V CB 0.894 32.854 31.823 0.229 0.000 0.985 52 V HN 1.004 nan 8.190 nan 0.000 0.459 53 G N 3.907 112.715 108.800 0.012 0.000 2.339 53 G HA2 0.356 4.314 3.960 -0.003 0.000 0.302 53 G HA3 0.356 4.314 3.960 -0.003 0.000 0.302 53 G C -1.560 173.266 174.900 -0.124 0.000 1.425 53 G CA -1.065 44.021 45.100 -0.025 0.000 0.899 53 G HN 0.590 nan 8.290 nan 0.000 0.619 54 K N 1.327 121.635 120.400 -0.155 0.000 2.338 54 K HA 0.560 4.878 4.320 -0.003 0.000 0.290 54 K C -2.162 174.388 176.600 -0.083 0.000 1.069 54 K CA -1.865 54.313 56.287 -0.181 0.000 0.941 54 K CB 0.464 32.866 32.500 -0.163 0.000 1.023 54 K HN 0.210 nan 8.250 nan 0.000 0.477 55 P HA 0.130 nan 4.420 nan 0.000 0.265 55 P C -0.510 176.778 177.300 -0.019 0.000 1.187 55 P CA 0.094 63.173 63.100 -0.036 0.000 0.766 55 P CB 0.896 32.578 31.700 -0.030 0.000 0.820 56 G N 2.386 111.182 108.800 -0.006 0.000 2.523 56 G HA2 0.530 4.488 3.960 -0.003 0.000 0.291 56 G HA3 0.530 4.488 3.960 -0.003 0.000 0.291 56 G C -3.211 171.695 174.900 0.011 0.000 1.450 56 G CA -0.845 44.256 45.100 0.002 0.000 0.790 56 G HN 0.374 nan 8.290 nan 0.000 0.496 57 P HA 0.214 nan 4.420 nan 0.000 0.282 57 P C 0.033 177.344 177.300 0.020 0.000 1.249 57 P CA -0.296 62.815 63.100 0.018 0.000 0.806 57 P CB 0.850 32.559 31.700 0.015 0.000 0.984 58 N N 0.854 119.570 118.700 0.027 0.000 2.678 58 N HA -0.205 4.533 4.740 -0.003 0.000 0.268 58 N C -0.908 174.618 175.510 0.026 0.000 1.010 58 N CA 0.697 53.765 53.050 0.029 0.000 0.784 58 N CB -1.466 37.034 38.487 0.023 0.000 0.905 58 N HN 0.543 nan 8.380 nan 0.000 0.552 59 K N 0.758 121.176 120.400 0.029 0.000 2.130 59 K HA 0.465 4.783 4.320 -0.003 0.000 0.268 59 K C -1.798 174.817 176.600 0.025 0.000 0.983 59 K CA -1.517 54.779 56.287 0.014 0.000 0.893 59 K CB 1.356 33.852 32.500 -0.006 0.000 1.066 59 K HN 0.208 nan 8.250 nan 0.000 0.450 60 P HA 0.260 nan 4.420 nan 0.000 0.277 60 P C -1.253 176.054 177.300 0.011 0.000 1.271 60 P CA -0.489 62.630 63.100 0.032 0.000 0.795 60 P CB 1.022 32.733 31.700 0.017 0.000 1.101 61 A N 0.059 122.916 122.820 0.062 0.000 2.609 61 A HA 0.724 5.042 4.320 -0.003 0.000 0.291 61 A C -1.213 176.446 177.584 0.125 0.000 1.096 61 A CA -0.703 51.362 52.037 0.047 0.000 0.684 61 A CB 1.091 20.199 19.000 0.181 0.000 1.282 61 A HN 0.418 nan 8.150 nan 0.000 0.412 62 I N 0.814 121.437 120.570 0.088 0.000 2.436 62 I HA 0.384 4.552 4.170 -0.003 0.000 0.289 62 I C -1.224 175.139 176.117 0.411 0.000 1.010 62 I CA -0.324 61.109 61.300 0.223 0.000 1.098 62 I CB 1.786 39.852 38.000 0.110 0.000 1.266 62 I HN 0.679 nan 8.210 nan 0.000 0.434 63 F N 7.783 127.955 119.950 0.370 0.000 2.420 63 F HA 0.623 5.148 4.527 -0.003 0.000 0.342 63 F C -0.304 175.631 175.800 0.225 0.000 1.113 63 F CA -0.457 57.792 58.000 0.414 0.000 1.059 63 F CB 1.258 40.575 39.000 0.529 0.000 1.128 63 F HN 0.384 nan 8.300 nan 0.000 0.475 64 M N 6.738 126.189 119.600 -0.249 0.000 2.267 64 M HA 0.333 4.811 4.480 -0.003 0.000 0.289 64 M C -2.147 173.988 176.300 -0.275 0.000 1.043 64 M CA -0.461 54.724 55.300 -0.191 0.000 0.928 64 M CB 1.600 34.063 32.600 -0.229 0.000 1.613 64 M HN 0.714 nan 8.290 nan 0.000 0.450 65 D N 3.213 123.595 120.400 -0.030 0.000 2.419 65 D HA 0.735 5.373 4.640 -0.003 0.000 0.234 65 D C -1.373 174.981 176.300 0.090 0.000 1.014 65 D CA -0.481 53.577 54.000 0.097 0.000 0.919 65 D CB 1.964 43.026 40.800 0.435 0.000 1.366 65 D HN 0.636 nan 8.370 nan 0.000 0.490 66 c N -0.379 118.261 118.600 0.067 0.000 2.971 66 c HA 0.894 5.463 4.570 -0.003 0.000 0.310 66 c C 1.068 175.069 174.090 -0.149 0.000 1.285 66 c CA 0.033 56.351 56.329 -0.020 0.000 1.593 66 c CB 0.958 43.467 42.510 -0.003 0.000 2.076 66 c HN 1.156 nan 8.230 nan 0.000 0.472 67 G N 0.423 108.970 108.800 -0.421 0.000 2.176 67 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.252 67 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.252 67 G C 0.301 175.111 174.900 -0.151 0.000 1.024 67 G CA 0.511 45.230 45.100 -0.636 0.000 0.755 67 G HN 0.669 nan 8.290 nan 0.000 0.507 68 F N 0.345 120.111 119.950 -0.308 0.000 2.102 68 F HA 0.116 4.641 4.527 -0.003 0.000 0.298 68 F C 1.913 177.603 175.800 -0.183 0.000 1.105 68 F CA 1.810 59.653 58.000 -0.261 0.000 1.239 68 F CB 0.003 38.741 39.000 -0.437 0.000 0.991 68 F HN 0.437 nan 8.300 nan 0.000 0.474 69 H N -1.513 117.697 119.070 0.233 0.000 2.519 69 H HA 0.433 4.988 4.556 -0.003 0.000 0.316 69 H C 0.969 176.497 175.328 0.332 0.000 1.065 69 H CA -0.234 55.956 56.048 0.237 0.000 1.264 69 H CB 1.540 31.429 29.762 0.212 0.000 1.413 69 H HN 0.129 nan 8.280 nan 0.000 0.465 70 A N 4.047 127.171 122.820 0.506 0.000 1.903 70 A HA -0.264 4.054 4.320 -0.003 0.000 0.219 70 A C 2.195 180.209 177.584 0.716 0.000 1.191 70 A CA 1.953 54.384 52.037 0.657 0.000 0.638 70 A CB -0.396 18.986 19.000 0.637 0.000 0.823 70 A HN 0.892 nan 8.150 nan 0.000 0.451 71 R N 0.113 120.834 120.500 0.368 0.000 2.307 71 R HA 0.040 4.378 4.340 -0.003 0.000 0.199 71 R C -0.150 176.252 176.300 0.171 0.000 1.000 71 R CA 0.918 57.077 56.100 0.098 0.000 1.023 71 R CB -0.340 29.803 30.300 -0.262 0.000 0.908 71 R HN 0.533 nan 8.270 nan 0.000 0.473 72 E N 1.155 121.626 120.200 0.451 0.000 2.261 72 E HA -0.022 4.326 4.350 -0.003 0.000 0.308 72 E C -0.227 176.800 176.600 0.711 0.000 1.400 72 E CA -0.512 56.221 56.400 0.554 0.000 1.542 72 E CB -0.048 29.962 29.700 0.516 0.000 1.369 72 E HN 0.354 nan 8.360 nan 0.000 0.493 73 W N 0.308 121.751 121.300 0.238 0.000 2.341 73 W HA -0.187 4.471 4.660 -0.003 0.000 0.283 73 W C 1.779 178.462 176.519 0.273 0.000 1.215 73 W CA 0.206 57.590 57.345 0.065 0.000 1.211 73 W CB -0.530 28.609 29.460 -0.535 0.000 1.131 73 W HN 0.409 nan 8.180 nan 0.000 0.552 74 I N -0.051 120.837 120.570 0.530 0.000 2.614 74 I HA -0.205 3.963 4.170 -0.003 0.000 0.258 74 I C 2.616 179.029 176.117 0.492 0.000 1.189 74 I CA 1.656 63.293 61.300 0.562 0.000 1.462 74 I CB -0.865 37.388 38.000 0.421 0.000 1.092 74 I HN -0.118 nan 8.210 nan 0.000 0.442 75 S N 0.033 116.014 115.700 0.467 0.000 2.348 75 S HA -0.259 4.209 4.470 -0.003 0.000 0.221 75 S C 2.115 176.893 174.600 0.297 0.000 1.033 75 S CA 1.784 60.178 58.200 0.323 0.000 1.010 75 S CB -0.483 62.815 63.200 0.163 0.000 0.891 75 S HN 0.646 nan 8.310 nan 0.000 0.442 76 H N 1.455 120.642 119.070 0.194 0.000 2.352 76 H HA 0.144 4.698 4.556 -0.003 0.000 0.299 76 H C 2.463 177.875 175.328 0.139 0.000 1.097 76 H CA 1.449 57.544 56.048 0.078 0.000 1.311 76 H CB -0.888 28.791 29.762 -0.139 0.000 1.377 76 H HN 0.511 nan 8.280 nan 0.000 0.504 77 A N 0.577 123.646 122.820 0.415 0.000 1.940 77 A HA -0.192 4.126 4.320 -0.003 0.000 0.219 77 A C 2.180 179.960 177.584 0.328 0.000 1.176 77 A CA 1.528 53.770 52.037 0.341 0.000 0.631 77 A CB -0.985 18.268 19.000 0.421 0.000 0.814 77 A HN 0.420 nan 8.150 nan 0.000 0.446 78 F N 0.232 120.325 119.950 0.237 0.000 2.134 78 F HA -0.203 4.322 4.527 -0.003 0.000 0.299 78 F C 2.469 178.421 175.800 0.254 0.000 1.097 78 F CA 1.409 59.541 58.000 0.220 0.000 1.264 78 F CB -0.769 38.309 39.000 0.130 0.000 1.001 78 F HN 0.292 nan 8.300 nan 0.000 0.479 79 c N 0.439 119.052 118.600 0.021 0.000 2.413 79 c HA -0.210 4.358 4.570 -0.003 0.000 0.277 79 c C 2.757 176.882 174.090 0.059 0.000 1.265 79 c CA 1.445 57.748 56.329 -0.044 0.000 1.752 79 c CB -1.245 41.302 42.510 0.061 0.000 1.998 79 c HN 0.570 nan 8.230 nan 0.000 0.489 80 Q N -1.265 118.549 119.800 0.023 0.000 2.046 80 Q HA -0.206 4.132 4.340 -0.003 0.000 0.200 80 Q C 2.284 178.460 176.000 0.295 0.000 0.975 80 Q CA 1.579 57.330 55.803 -0.086 0.000 0.836 80 Q CB -0.299 28.139 28.738 -0.500 0.000 0.896 80 Q HN 0.826 nan 8.270 nan 0.000 0.428 81 W N 0.598 121.940 121.300 0.071 0.000 2.338 81 W HA -0.248 4.410 4.660 -0.003 0.000 0.304 81 W C 1.883 178.329 176.519 -0.120 0.000 1.212 81 W CA 1.290 58.642 57.345 0.011 0.000 1.264 81 W CB -0.444 29.011 29.460 -0.008 0.000 1.142 81 W HN 0.170 nan 8.180 nan 0.000 0.512 82 F N 1.032 120.865 119.950 -0.194 0.000 2.095 82 F HA -0.272 4.254 4.527 -0.003 0.000 0.298 82 F C 2.205 177.912 175.800 -0.155 0.000 1.104 82 F CA 2.575 60.401 58.000 -0.290 0.000 1.232 82 F CB -0.865 37.797 39.000 -0.563 0.000 0.987 82 F HN -0.315 nan 8.300 nan 0.000 0.475 83 V N 1.113 121.116 119.914 0.148 0.000 2.287 83 V HA -0.324 3.794 4.120 -0.003 0.000 0.248 83 V C 2.595 178.661 176.094 -0.047 0.000 1.053 83 V CA 2.362 64.736 62.300 0.124 0.000 1.027 83 V CB -0.845 31.229 31.823 0.419 0.000 0.646 83 V HN 0.363 nan 8.190 nan 0.000 0.447 84 R N -0.011 120.444 120.500 -0.075 0.000 2.073 84 R HA -0.235 4.104 4.340 -0.003 0.000 0.234 84 R C 2.328 178.409 176.300 -0.365 0.000 1.134 84 R CA 2.029 57.943 56.100 -0.311 0.000 0.952 84 R CB -0.250 29.531 30.300 -0.866 0.000 0.850 84 R HN 0.492 nan 8.270 nan 0.000 0.433 85 E N 0.342 120.284 120.200 -0.430 0.000 2.058 85 E HA -0.178 4.170 4.350 -0.003 0.000 0.194 85 E C 1.712 178.147 176.600 -0.275 0.000 0.997 85 E CA 1.855 58.050 56.400 -0.343 0.000 0.801 85 E CB -0.289 29.238 29.700 -0.287 0.000 0.746 85 E HN 0.470 nan 8.360 nan 0.000 0.450 86 A N 0.127 122.719 122.820 -0.379 0.000 1.865 86 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 86 A C 2.517 180.051 177.584 -0.083 0.000 1.191 86 A CA 2.521 54.397 52.037 -0.267 0.000 0.623 86 A CB -1.201 17.572 19.000 -0.378 0.000 0.826 86 A HN 0.319 nan 8.150 nan 0.000 0.444 87 V N -1.917 117.938 119.914 -0.098 0.000 2.427 87 V HA -0.158 3.960 4.120 -0.003 0.000 0.248 87 V C 2.276 178.376 176.094 0.009 0.000 1.051 87 V CA 1.893 64.170 62.300 -0.038 0.000 1.048 87 V CB -0.980 30.805 31.823 -0.063 0.000 0.666 87 V HN 0.451 nan 8.190 nan 0.000 0.456 88 L N 1.417 122.610 121.223 -0.050 0.000 2.109 88 L HA -0.062 4.276 4.340 -0.003 0.000 0.207 88 L C 2.862 179.769 176.870 0.062 0.000 1.086 88 L CA 2.022 56.844 54.840 -0.030 0.000 0.760 88 L CB -0.907 41.075 42.059 -0.129 0.000 0.910 88 L HN 0.640 nan 8.230 nan 0.000 0.437 89 T N -4.271 110.315 114.554 0.053 0.000 3.065 89 T HA -0.096 4.252 4.350 -0.003 0.000 0.252 89 T C 0.661 175.440 174.700 0.132 0.000 1.099 89 T CA -0.292 61.875 62.100 0.111 0.000 1.063 89 T CB -0.421 68.463 68.868 0.026 0.000 0.948 89 T HN 0.119 nan 8.240 nan 0.000 0.506 90 Y N 2.548 122.861 120.300 0.022 0.000 2.721 90 Y HA 0.342 4.890 4.550 -0.003 0.000 0.329 90 Y C 1.476 177.294 175.900 -0.137 0.000 1.211 90 Y CA 0.868 58.945 58.100 -0.040 0.000 1.512 90 Y CB -0.233 38.206 38.460 -0.036 0.000 1.249 90 Y HN 0.423 nan 8.280 nan 0.000 0.549 91 G N 3.584 111.760 108.800 -1.041 0.000 2.217 91 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.246 91 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.246 91 G C 0.417 174.759 174.900 -0.930 0.000 0.990 91 G CA 0.652 45.149 45.100 -1.005 0.000 0.627 91 G HN 0.712 nan 8.290 nan 0.000 0.522 92 Y N -0.127 120.035 120.300 -0.230 0.000 2.594 92 Y HA 0.437 4.985 4.550 -0.003 0.000 0.283 92 Y C 1.355 177.168 175.900 -0.145 0.000 1.140 92 Y CA 0.356 58.365 58.100 -0.152 0.000 1.261 92 Y CB 0.411 38.808 38.460 -0.105 0.000 1.358 92 Y HN 0.172 nan 8.280 nan 0.000 0.513 93 E N 1.732 121.928 120.200 -0.007 0.000 2.167 93 E HA 0.086 4.434 4.350 -0.003 0.000 0.284 93 E C 0.903 177.410 176.600 -0.156 0.000 1.016 93 E CA 0.349 56.719 56.400 -0.050 0.000 0.817 93 E CB 1.544 31.238 29.700 -0.010 0.000 1.080 93 E HN 0.387 nan 8.360 nan 0.000 0.397 94 S N 5.135 120.714 115.700 -0.201 0.000 2.374 94 S HA -0.232 4.236 4.470 -0.003 0.000 0.227 94 S C 1.543 175.902 174.600 -0.402 0.000 1.037 94 S CA 1.150 59.166 58.200 -0.306 0.000 1.024 94 S CB -0.431 62.566 63.200 -0.337 0.000 0.861 94 S HN 0.651 nan 8.310 nan 0.000 0.456 95 H N 0.445 119.307 119.070 -0.347 0.000 2.293 95 H HA 0.015 4.569 4.556 -0.003 0.000 0.300 95 H C 2.252 176.928 175.328 -1.087 0.000 1.082 95 H CA 1.928 57.546 56.048 -0.717 0.000 1.308 95 H CB -0.561 28.826 29.762 -0.625 0.000 1.375 95 H HN 0.458 nan 8.280 nan 0.000 0.495 96 M N 0.825 120.157 119.600 -0.447 0.000 2.117 96 M HA -0.119 4.359 4.480 -0.003 0.000 0.262 96 M C 2.125 178.416 176.300 -0.015 0.000 1.065 96 M CA 1.490 56.687 55.300 -0.170 0.000 1.114 96 M CB -0.557 32.041 32.600 -0.004 0.000 1.361 96 M HN 0.063 nan 8.290 nan 0.000 0.408 97 T N -0.054 114.419 114.554 -0.135 0.000 2.684 97 T HA -0.199 4.149 4.350 -0.003 0.000 0.267 97 T C 1.769 176.474 174.700 0.009 0.000 1.036 97 T CA 1.866 63.869 62.100 -0.163 0.000 1.148 97 T CB -0.329 68.291 68.868 -0.414 0.000 0.863 97 T HN 0.552 nan 8.240 nan 0.000 0.436 98 E N 0.013 120.162 120.200 -0.085 0.000 2.106 98 E HA -0.065 4.284 4.350 -0.003 0.000 0.192 98 E C 1.907 178.641 176.600 0.223 0.000 0.984 98 E CA 0.769 57.184 56.400 0.025 0.000 0.806 98 E CB -0.170 29.512 29.700 -0.029 0.000 0.750 98 E HN 0.616 nan 8.360 nan 0.000 0.458 99 F N 0.582 120.610 119.950 0.131 0.000 2.069 99 F HA -0.236 4.289 4.527 -0.003 0.000 0.298 99 F C 2.277 178.138 175.800 0.101 0.000 1.113 99 F CA 0.435 58.515 58.000 0.135 0.000 1.214 99 F CB -0.147 39.029 39.000 0.294 0.000 0.978 99 F HN 0.061 nan 8.300 nan 0.000 0.474 100 L N -0.300 121.168 121.223 0.407 0.000 2.217 100 L HA -0.177 4.161 4.340 -0.003 0.000 0.211 100 L C 1.906 178.865 176.870 0.149 0.000 1.107 100 L CA 0.565 55.559 54.840 0.256 0.000 0.783 100 L CB -0.652 41.551 42.059 0.240 0.000 0.919 100 L HN 0.163 nan 8.230 nan 0.000 0.442 101 N N 0.067 118.893 118.700 0.210 0.000 2.171 101 N HA -0.104 4.634 4.740 -0.003 0.000 0.184 101 N C 1.798 177.353 175.510 0.075 0.000 1.021 101 N CA 1.006 54.141 53.050 0.141 0.000 0.854 101 N CB 0.038 38.611 38.487 0.144 0.000 0.994 101 N HN 0.192 nan 8.380 nan 0.000 0.426 102 K N 0.256 120.705 120.400 0.083 0.000 2.137 102 K HA 0.100 4.418 4.320 -0.003 0.000 0.202 102 K C 0.707 177.304 176.600 -0.006 0.000 1.052 102 K CA 0.461 56.773 56.287 0.042 0.000 0.961 102 K CB -0.088 32.448 32.500 0.061 0.000 0.741 102 K HN 0.216 nan 8.250 nan 0.000 0.452 103 L N -2.151 119.045 121.223 -0.045 0.000 2.322 103 L HA 0.619 4.957 4.340 -0.003 0.000 0.252 103 L C -1.027 175.726 176.870 -0.195 0.000 1.055 103 L CA -1.015 53.743 54.840 -0.137 0.000 0.849 103 L CB 1.062 42.987 42.059 -0.223 0.000 1.446 103 L HN -0.282 nan 8.230 nan 0.000 0.416 104 D N 0.129 120.380 120.400 -0.248 0.000 2.252 104 D HA 0.522 5.161 4.640 -0.003 0.000 0.245 104 D C -1.386 174.708 176.300 -0.344 0.000 1.009 104 D CA 0.266 54.106 54.000 -0.267 0.000 0.870 104 D CB 2.026 42.615 40.800 -0.352 0.000 1.251 104 D HN 0.396 nan 8.370 nan 0.000 0.460 105 F N 1.215 121.113 119.950 -0.087 0.000 2.411 105 F HA 0.275 4.800 4.527 -0.003 0.000 0.352 105 F C -0.017 175.721 175.800 -0.102 0.000 1.123 105 F CA -0.844 57.150 58.000 -0.010 0.000 1.044 105 F CB 0.937 40.043 39.000 0.177 0.000 1.135 105 F HN 0.178 nan 8.300 nan 0.000 0.461 106 Y N 3.273 123.685 120.300 0.188 0.000 2.477 106 Y HA 0.437 4.985 4.550 -0.003 0.000 0.349 106 Y C -0.194 175.547 175.900 -0.264 0.000 0.977 106 Y CA -0.760 57.347 58.100 0.012 0.000 1.214 106 Y CB 0.883 39.414 38.460 0.119 0.000 1.124 106 Y HN 0.179 nan 8.280 nan 0.000 0.521 107 V N 6.326 126.228 119.914 -0.019 0.000 2.370 107 V HA 0.220 4.338 4.120 -0.003 0.000 0.283 107 V C -0.253 175.785 176.094 -0.093 0.000 1.023 107 V CA -0.866 61.365 62.300 -0.115 0.000 0.857 107 V CB 1.628 33.461 31.823 0.017 0.000 0.985 107 V HN 0.613 nan 8.190 nan 0.000 0.443 108 L N 8.654 129.776 121.223 -0.168 0.000 2.297 108 L HA 0.425 4.763 4.340 -0.003 0.000 0.277 108 L C -1.052 175.859 176.870 0.068 0.000 1.040 108 L CA -1.854 52.974 54.840 -0.020 0.000 0.867 108 L CB 2.058 44.122 42.059 0.008 0.000 1.244 108 L HN 0.445 nan 8.230 nan 0.000 0.433 109 P HA -0.140 nan 4.420 nan 0.000 0.216 109 P C 0.057 177.440 177.300 0.138 0.000 1.153 109 P CA 1.105 64.326 63.100 0.202 0.000 0.858 109 P CB 0.361 32.283 31.700 0.371 0.000 0.789 110 V N 1.139 121.147 119.914 0.156 0.000 2.577 110 V HA 0.114 4.232 4.120 -0.003 0.000 0.294 110 V C 1.080 177.145 176.094 -0.049 0.000 1.052 110 V CA -0.483 61.829 62.300 0.021 0.000 0.891 110 V CB 2.088 33.957 31.823 0.077 0.000 1.017 110 V HN -0.047 nan 8.190 nan 0.000 0.436 111 L N 3.416 124.585 121.223 -0.090 0.000 2.071 111 L HA 0.248 4.586 4.340 -0.003 0.000 0.201 111 L C 1.241 178.006 176.870 -0.175 0.000 1.076 111 L CA 1.787 56.542 54.840 -0.142 0.000 0.755 111 L CB -0.086 41.817 42.059 -0.260 0.000 0.915 111 L HN 0.829 nan 8.230 nan 0.000 0.445 112 N N 1.098 119.718 118.700 -0.133 0.000 3.124 112 N HA 0.081 4.819 4.740 -0.003 0.000 0.284 112 N C 1.076 176.600 175.510 0.024 0.000 1.209 112 N CA 0.091 53.119 53.050 -0.037 0.000 1.149 112 N CB -0.294 38.223 38.487 0.049 0.000 1.434 112 N HN 0.300 nan 8.380 nan 0.000 0.529 113 I N 0.021 120.499 120.570 -0.153 0.000 2.252 113 I HA -0.212 3.956 4.170 -0.003 0.000 0.245 113 I C 1.276 177.337 176.117 -0.093 0.000 1.102 113 I CA 0.803 61.917 61.300 -0.310 0.000 1.385 113 I CB 0.021 37.494 38.000 -0.879 0.000 1.064 113 I HN 0.257 nan 8.210 nan 0.000 0.414 114 D N 1.088 121.467 120.400 -0.035 0.000 2.117 114 D HA -0.139 4.499 4.640 -0.003 0.000 0.197 114 D C 2.256 178.660 176.300 0.173 0.000 0.987 114 D CA 1.646 55.680 54.000 0.057 0.000 0.829 114 D CB -0.640 40.206 40.800 0.077 0.000 0.961 114 D HN 0.401 nan 8.370 nan 0.000 0.460 115 G N -0.409 108.552 108.800 0.268 0.000 2.408 115 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.217 115 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.217 115 G C 1.587 176.809 174.900 0.537 0.000 1.150 115 G CA 0.450 45.833 45.100 0.472 0.000 0.776 115 G HN 0.238 nan 8.290 nan 0.000 0.542 116 Y N 1.370 121.872 120.300 0.336 0.000 2.128 116 Y HA -0.090 4.458 4.550 -0.003 0.000 0.284 116 Y C 2.612 178.740 175.900 0.380 0.000 1.154 116 Y CA 1.232 59.549 58.100 0.361 0.000 1.149 116 Y CB -0.291 38.315 38.460 0.242 0.000 0.976 116 Y HN 0.180 nan 8.280 nan 0.000 0.505 117 I N -1.260 119.452 120.570 0.236 0.000 2.264 117 I HA -0.371 3.797 4.170 -0.003 0.000 0.248 117 I C 2.050 178.295 176.117 0.214 0.000 1.111 117 I CA 1.682 63.073 61.300 0.151 0.000 1.382 117 I CB -0.587 37.496 38.000 0.138 0.000 1.060 117 I HN 0.220 nan 8.210 nan 0.000 0.418 118 Y N 1.841 122.198 120.300 0.095 0.000 2.274 118 Y HA -0.290 4.258 4.550 -0.003 0.000 0.290 118 Y C 2.904 178.869 175.900 0.108 0.000 1.145 118 Y CA 1.995 60.104 58.100 0.016 0.000 1.203 118 Y CB -0.485 37.852 38.460 -0.205 0.000 0.984 118 Y HN 0.319 nan 8.280 nan 0.000 0.533 119 T N -4.225 110.509 114.554 0.301 0.000 2.995 119 T HA -0.198 4.150 4.350 -0.003 0.000 0.269 119 T C 1.545 176.357 174.700 0.187 0.000 1.091 119 T CA 1.156 63.420 62.100 0.274 0.000 1.128 119 T CB -0.695 68.474 68.868 0.501 0.000 0.891 119 T HN 0.429 nan 8.240 nan 0.000 0.492 120 W N 2.160 123.487 121.300 0.044 0.000 2.576 120 W HA 0.155 4.813 4.660 -0.003 0.000 0.275 120 W C 2.826 179.322 176.519 -0.039 0.000 1.241 120 W CA 1.128 58.479 57.345 0.010 0.000 1.328 120 W CB -0.121 29.237 29.460 -0.169 0.000 1.092 120 W HN 0.462 nan 8.180 nan 0.000 0.586 121 T N -4.256 110.351 114.554 0.088 0.000 3.023 121 T HA 0.177 4.525 4.350 -0.003 0.000 0.249 121 T C 1.591 176.178 174.700 -0.188 0.000 1.050 121 T CA 0.578 62.662 62.100 -0.026 0.000 1.088 121 T CB 0.250 69.103 68.868 -0.025 0.000 0.946 121 T HN -0.225 nan 8.240 nan 0.000 0.480 122 K N 0.247 120.401 120.400 -0.410 0.000 2.606 122 K HA 0.312 4.630 4.320 -0.003 0.000 0.199 122 K C -0.170 176.200 176.600 -0.384 0.000 1.403 122 K CA 0.133 56.100 56.287 -0.534 0.000 1.011 122 K CB 0.447 32.277 32.500 -1.117 0.000 1.623 122 K HN 0.215 nan 8.250 nan 0.000 0.512 123 N N 1.190 119.659 118.700 -0.386 0.000 2.558 123 N HA 0.108 4.846 4.740 -0.003 0.000 0.285 123 N C 0.256 175.796 175.510 0.050 0.000 1.112 123 N CA 0.073 53.090 53.050 -0.055 0.000 0.857 123 N CB 1.775 40.367 38.487 0.176 0.000 1.376 123 N HN -0.157 nan 8.380 nan 0.000 0.526 124 R N 3.128 123.601 120.500 -0.045 0.000 2.193 124 R HA 0.123 4.461 4.340 -0.003 0.000 0.229 124 R C 1.118 177.354 176.300 -0.106 0.000 1.110 124 R CA 1.596 57.607 56.100 -0.147 0.000 0.988 124 R CB 0.031 30.154 30.300 -0.295 0.000 0.871 124 R HN 0.554 nan 8.270 nan 0.000 0.458 125 M N -0.621 118.983 119.600 0.007 0.000 2.431 125 M HA 0.067 4.545 4.480 -0.003 0.000 0.237 125 M C -0.192 176.139 176.300 0.053 0.000 1.130 125 M CA -0.278 55.015 55.300 -0.012 0.000 1.002 125 M CB -0.539 32.063 32.600 0.002 0.000 1.524 125 M HN 0.192 nan 8.290 nan 0.000 0.482 126 W N 3.071 124.398 121.300 0.045 0.000 2.170 126 W HA -0.006 4.652 4.660 -0.003 0.000 0.342 126 W C 1.013 177.576 176.519 0.074 0.000 1.294 126 W CA 0.834 58.248 57.345 0.115 0.000 1.246 126 W CB 0.610 30.250 29.460 0.301 0.000 1.156 126 W HN 0.379 nan 8.180 nan 0.000 0.572 127 R N 1.849 122.007 120.500 -0.569 0.000 2.561 127 R HA 0.196 4.534 4.340 -0.003 0.000 0.213 127 R C 0.204 176.423 176.300 -0.135 0.000 0.885 127 R CA -0.306 55.641 56.100 -0.256 0.000 1.002 127 R CB 0.166 30.252 30.300 -0.356 0.000 1.432 127 R HN 0.198 nan 8.270 nan 0.000 0.651 128 K N 1.841 121.938 120.400 -0.505 0.000 2.273 128 K HA 0.140 4.458 4.320 -0.003 0.000 0.240 128 K C 0.313 177.072 176.600 0.265 0.000 1.056 128 K CA 0.321 56.545 56.287 -0.105 0.000 0.910 128 K CB 0.605 32.979 32.500 -0.211 0.000 1.196 128 K HN 0.174 nan 8.250 nan 0.000 0.509 129 T N -0.994 113.705 114.554 0.242 0.000 2.801 129 T HA 0.181 4.529 4.350 -0.003 0.000 0.324 129 T C 0.775 175.668 174.700 0.322 0.000 1.088 129 T CA -0.445 61.796 62.100 0.235 0.000 0.975 129 T CB 0.446 69.363 68.868 0.081 0.000 1.316 129 T HN 0.350 nan 8.240 nan 0.000 0.533 130 R N 0.512 121.083 120.500 0.118 0.000 2.662 130 R HA 0.279 4.617 4.340 -0.003 0.000 0.396 130 R C 0.398 176.582 176.300 -0.193 0.000 1.096 130 R CA -0.260 55.827 56.100 -0.022 0.000 1.081 130 R CB -0.135 30.114 30.300 -0.085 0.000 1.382 130 R HN 0.845 nan 8.270 nan 0.000 0.580 131 S N 0.150 115.586 115.700 -0.439 0.000 2.592 131 S HA 0.266 4.734 4.470 -0.003 0.000 0.271 131 S C 0.728 174.916 174.600 -0.687 0.000 1.326 131 S CA -0.484 56.942 58.200 -1.291 0.000 1.024 131 S CB 1.343 63.877 63.200 -1.111 0.000 0.921 131 S HN 0.253 nan 8.310 nan 0.000 0.527 132 T N 0.521 114.662 114.554 -0.689 0.000 2.849 132 T HA 0.428 4.776 4.350 -0.003 0.000 0.284 132 T C -0.430 174.187 174.700 -0.137 0.000 1.004 132 T CA -0.917 61.058 62.100 -0.207 0.000 1.021 132 T CB 0.107 68.968 68.868 -0.012 0.000 1.013 132 T HN 0.676 nan 8.240 nan 0.000 0.527 133 N N 0.368 119.035 118.700 -0.055 0.000 2.296 133 N HA 0.505 5.243 4.740 -0.003 0.000 0.294 133 N C -0.545 174.960 175.510 -0.009 0.000 1.033 133 N CA -0.557 52.482 53.050 -0.019 0.000 0.839 133 N CB 2.091 40.551 38.487 -0.044 0.000 1.395 133 N HN 0.999 nan 8.380 nan 0.000 0.479 134 A N 0.415 123.242 122.820 0.012 0.000 2.540 134 A HA 0.443 4.761 4.320 -0.003 0.000 0.239 134 A C 1.349 178.933 177.584 -0.000 0.000 1.061 134 A CA 0.952 52.997 52.037 0.013 0.000 0.758 134 A CB -0.479 18.536 19.000 0.025 0.000 0.991 134 A HN 1.003 nan 8.150 nan 0.000 0.502 135 G N 0.549 109.350 108.800 0.001 0.000 2.168 135 G HA2 -0.092 3.867 3.960 -0.003 0.000 0.263 135 G HA3 -0.092 3.867 3.960 -0.003 0.000 0.263 135 G C 0.452 175.342 174.900 -0.016 0.000 0.977 135 G CA 1.246 46.343 45.100 -0.006 0.000 0.659 135 G HN 2.045 nan 8.290 nan 0.000 0.533 136 T N -2.144 112.398 114.554 -0.021 0.000 2.853 136 T HA 0.577 4.925 4.350 -0.003 0.000 0.311 136 T C 1.402 176.090 174.700 -0.021 0.000 1.307 136 T CA 1.090 63.173 62.100 -0.028 0.000 1.019 136 T CB 1.005 69.840 68.868 -0.055 0.000 1.264 136 T HN 0.787 nan 8.240 nan 0.000 0.497 137 T N -0.504 114.042 114.554 -0.015 0.000 3.088 137 T HA 0.154 4.502 4.350 -0.003 0.000 0.259 137 T C 1.134 175.830 174.700 -0.007 0.000 1.122 137 T CA 0.101 62.197 62.100 -0.006 0.000 1.095 137 T CB -0.787 68.082 68.868 0.001 0.000 0.930 137 T HN 0.598 nan 8.240 nan 0.000 0.508 138 c N 2.974 121.565 118.600 -0.015 0.000 2.642 138 c HA 0.378 4.946 4.570 -0.003 0.000 0.420 138 c C 0.602 174.695 174.090 0.005 0.000 1.349 138 c CA -0.996 55.333 56.329 -0.000 0.000 1.821 138 c CB -1.153 41.333 42.510 -0.040 0.000 2.637 138 c HN 0.470 nan 8.230 nan 0.000 0.605 139 I N 2.951 123.566 120.570 0.076 0.000 2.493 139 I HA 0.657 4.825 4.170 -0.003 0.000 0.298 139 I C 0.663 176.918 176.117 0.232 0.000 0.998 139 I CA 0.686 62.033 61.300 0.079 0.000 1.137 139 I CB 0.625 38.609 38.000 -0.026 0.000 1.310 139 I HN 1.031 nan 8.210 nan 0.000 0.445 140 G N 4.273 113.156 108.800 0.139 0.000 2.705 140 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.686 140 G HA3 -0.084 3.874 3.960 -0.003 0.000 0.686 140 G C -0.648 174.384 174.900 0.220 0.000 1.285 140 G CA -0.897 44.322 45.100 0.198 0.000 0.800 140 G HN 0.672 nan 8.290 nan 0.000 0.611 141 T N 1.072 115.726 114.554 0.167 0.000 2.876 141 T HA 0.511 4.859 4.350 -0.003 0.000 0.289 141 T C -0.587 174.173 174.700 0.100 0.000 1.014 141 T CA -0.344 61.845 62.100 0.148 0.000 0.986 141 T CB 1.859 70.735 68.868 0.014 0.000 1.021 141 T HN 0.784 nan 8.240 nan 0.000 0.458 142 D N 3.725 124.187 120.400 0.104 0.000 2.338 142 D HA 0.146 4.785 4.640 -0.003 0.000 0.255 142 D C -1.094 175.339 176.300 0.222 0.000 1.237 142 D CA -2.158 51.947 54.000 0.176 0.000 0.883 142 D CB 1.337 42.237 40.800 0.168 0.000 1.087 142 D HN 0.101 nan 8.370 nan 0.000 0.485 143 P HA -0.149 nan 4.420 nan 0.000 0.218 143 P C 0.747 178.385 177.300 0.564 0.000 1.148 143 P CA 0.703 63.953 63.100 0.250 0.000 0.822 143 P CB 0.345 32.074 31.700 0.047 0.000 0.784 144 N N -0.475 118.595 118.700 0.616 0.000 2.421 144 N HA 0.013 4.751 4.740 -0.003 0.000 0.201 144 N C 0.967 176.708 175.510 0.384 0.000 1.198 144 N CA 0.171 53.543 53.050 0.538 0.000 0.838 144 N CB -0.374 38.304 38.487 0.318 0.000 1.011 144 N HN 0.042 nan 8.380 nan 0.000 0.463 145 R N -1.261 119.451 120.500 0.353 0.000 2.566 145 R HA 0.252 4.590 4.340 -0.003 0.000 0.388 145 R C 0.445 176.917 176.300 0.286 0.000 0.989 145 R CA -0.060 56.183 56.100 0.238 0.000 1.164 145 R CB 0.210 30.584 30.300 0.123 0.000 1.459 145 R HN 0.134 nan 8.270 nan 0.000 0.553 146 N N 0.132 119.031 118.700 0.331 0.000 2.203 146 N HA 0.106 4.844 4.740 -0.003 0.000 0.207 146 N C -0.710 174.759 175.510 -0.068 0.000 1.130 146 N CA 0.039 53.189 53.050 0.166 0.000 0.861 146 N CB 0.488 38.944 38.487 -0.052 0.000 1.005 146 N HN -0.082 nan 8.380 nan 0.000 0.507 147 F N 0.792 120.812 119.950 0.118 0.000 2.403 147 F HA 0.221 4.746 4.527 -0.003 0.000 0.326 147 F C 1.041 176.884 175.800 0.071 0.000 1.081 147 F CA -0.868 57.098 58.000 -0.056 0.000 1.041 147 F CB 0.658 39.617 39.000 -0.069 0.000 1.234 147 F HN -0.165 nan 8.300 nan 0.000 0.503 148 D N 2.359 122.834 120.400 0.125 0.000 2.662 148 D HA 0.298 4.936 4.640 -0.003 0.000 0.228 148 D C -0.682 175.828 176.300 0.349 0.000 1.093 148 D CA 0.365 54.497 54.000 0.221 0.000 1.075 148 D CB -0.181 40.730 40.800 0.185 0.000 1.122 148 D HN 0.522 nan 8.370 nan 0.000 0.475 149 A N 0.653 123.610 122.820 0.227 0.000 2.815 149 A HA 0.541 4.860 4.320 -0.003 0.000 0.318 149 A C 0.999 178.286 177.584 -0.494 0.000 1.186 149 A CA -0.222 51.780 52.037 -0.059 0.000 0.754 149 A CB 0.611 19.764 19.000 0.255 0.000 1.151 149 A HN 0.282 nan 8.150 nan 0.000 0.452 150 G N 0.698 109.130 108.800 -0.614 0.000 2.305 150 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.287 150 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.287 150 G C 0.268 175.089 174.900 -0.131 0.000 1.036 150 G CA 0.488 45.306 45.100 -0.470 0.000 0.887 150 G HN 1.707 nan 8.290 nan 0.000 0.505 151 W N -0.984 120.227 121.300 -0.147 0.000 2.561 151 W HA 0.184 4.842 4.660 -0.003 0.000 0.343 151 W C 1.393 177.883 176.519 -0.048 0.000 1.190 151 W CA 0.847 58.151 57.345 -0.069 0.000 1.232 151 W CB -0.350 29.073 29.460 -0.062 0.000 1.195 151 W HN 0.999 nan 8.180 nan 0.000 0.571 152 c N 4.504 122.549 118.600 -0.925 0.000 4.265 152 c HA -0.339 4.230 4.570 -0.003 0.000 0.287 152 c C 2.237 176.060 174.090 -0.444 0.000 1.451 152 c CA 2.176 57.961 56.329 -0.907 0.000 1.966 152 c CB -2.478 39.018 42.510 -1.689 0.000 1.302 152 c HN 0.932 nan 8.230 nan 0.000 0.794 153 T N -4.160 110.242 114.554 -0.253 0.000 3.023 153 T HA 0.263 4.611 4.350 -0.003 0.000 0.266 153 T C 0.628 175.284 174.700 -0.074 0.000 1.093 153 T CA 1.617 63.642 62.100 -0.124 0.000 1.129 153 T CB 0.263 69.098 68.868 -0.055 0.000 0.899 153 T HN 0.879 nan 8.240 nan 0.000 0.491 154 T N -0.966 113.549 114.554 -0.065 0.000 2.886 154 T HA 0.480 4.828 4.350 -0.003 0.000 0.330 154 T C 0.355 175.055 174.700 0.000 0.000 1.488 154 T CA 0.227 62.315 62.100 -0.020 0.000 1.054 154 T CB 0.926 69.804 68.868 0.017 0.000 1.348 154 T HN 0.830 nan 8.240 nan 0.000 0.489 155 G N 1.272 110.085 108.800 0.022 0.000 2.321 155 G HA2 0.180 4.138 3.960 -0.003 0.000 0.287 155 G HA3 0.180 4.138 3.960 -0.003 0.000 0.287 155 G C 0.189 175.129 174.900 0.067 0.000 1.018 155 G CA 0.560 45.709 45.100 0.081 0.000 0.855 155 G HN 1.384 nan 8.290 nan 0.000 0.507 156 A N -1.502 121.313 122.820 -0.008 0.000 2.587 156 A HA 0.913 5.231 4.320 -0.003 0.000 0.293 156 A C -0.122 177.437 177.584 -0.042 0.000 1.087 156 A CA 0.503 52.520 52.037 -0.033 0.000 0.692 156 A CB 1.569 20.498 19.000 -0.118 0.000 1.291 156 A HN 1.554 nan 8.150 nan 0.000 0.407 157 S N -0.643 115.058 115.700 0.003 0.000 2.549 157 S HA 0.554 5.022 4.470 -0.003 0.000 0.297 157 S C 0.950 175.625 174.600 0.126 0.000 1.115 157 S CA 0.345 58.572 58.200 0.045 0.000 1.059 157 S CB 1.003 64.246 63.200 0.071 0.000 1.046 157 S HN 1.461 nan 8.310 nan 0.000 0.506 158 T N -0.007 114.615 114.554 0.113 0.000 3.122 158 T HA 0.226 4.574 4.350 -0.003 0.000 0.250 158 T C -0.038 174.801 174.700 0.231 0.000 1.067 158 T CA -0.299 61.931 62.100 0.216 0.000 0.966 158 T CB -0.149 68.768 68.868 0.081 0.000 1.002 158 T HN 0.466 nan 8.240 nan 0.000 0.542 159 D N 1.971 122.417 120.400 0.078 0.000 2.280 159 D HA 0.324 4.962 4.640 -0.003 0.000 0.236 159 D C -1.942 174.028 176.300 -0.550 0.000 1.082 159 D CA -2.503 51.388 54.000 -0.182 0.000 0.834 159 D CB 2.310 43.056 40.800 -0.090 0.000 1.100 159 D HN -0.078 nan 8.370 nan 0.000 0.486 160 P HA -0.058 nan 4.420 nan 0.000 0.221 160 P C 1.022 178.090 177.300 -0.387 0.000 1.145 160 P CA 0.732 63.177 63.100 -1.091 0.000 0.795 160 P CB 0.259 31.559 31.700 -0.667 0.000 0.775 161 c N -1.587 116.869 118.600 -0.241 0.000 2.562 161 c HA 0.109 4.677 4.570 -0.003 0.000 0.266 161 c C 0.802 174.851 174.090 -0.068 0.000 1.382 161 c CA -0.110 56.157 56.329 -0.103 0.000 1.742 161 c CB -1.474 40.993 42.510 -0.072 0.000 1.812 161 c HN 0.205 nan 8.230 nan 0.000 0.559 162 D N 0.793 121.149 120.400 -0.074 0.000 2.253 162 D HA 0.134 4.772 4.640 -0.003 0.000 0.249 162 D C 1.007 177.292 176.300 -0.025 0.000 1.049 162 D CA -0.254 53.727 54.000 -0.031 0.000 0.929 162 D CB 0.554 41.352 40.800 -0.004 0.000 1.176 162 D HN 0.139 nan 8.370 nan 0.000 0.437 163 E N -0.129 120.036 120.200 -0.058 0.000 2.347 163 E HA -0.072 4.276 4.350 -0.003 0.000 0.196 163 E C 1.019 177.592 176.600 -0.045 0.000 1.008 163 E CA 0.847 57.179 56.400 -0.112 0.000 0.852 163 E CB -0.048 29.566 29.700 -0.143 0.000 0.783 163 E HN 0.513 nan 8.360 nan 0.000 0.505 164 T N -1.962 112.604 114.554 0.019 0.000 3.243 164 T HA 0.049 4.397 4.350 -0.003 0.000 0.264 164 T C 0.274 175.038 174.700 0.107 0.000 1.000 164 T CA -0.678 61.456 62.100 0.055 0.000 0.901 164 T CB -0.647 68.252 68.868 0.052 0.000 1.083 164 T HN -0.080 nan 8.240 nan 0.000 0.559 165 Y N 2.529 122.819 120.300 -0.016 0.000 2.721 165 Y HA 0.201 4.749 4.550 -0.003 0.000 0.329 165 Y C 1.584 177.507 175.900 0.039 0.000 1.211 165 Y CA -1.690 56.410 58.100 -0.001 0.000 1.512 165 Y CB 0.227 38.688 38.460 0.001 0.000 1.249 165 Y HN 0.540 nan 8.280 nan 0.000 0.549 166 c N 4.033 122.440 118.600 -0.322 0.000 2.562 166 c HA 0.623 5.191 4.570 -0.003 0.000 0.266 166 c C 1.083 175.023 174.090 -0.251 0.000 1.382 166 c CA 0.034 56.207 56.329 -0.261 0.000 1.742 166 c CB -1.607 40.656 42.510 -0.412 0.000 1.812 166 c HN 1.396 nan 8.230 nan 0.000 0.559 167 G N 0.826 108.952 108.800 -1.123 0.000 2.661 167 G HA2 0.001 3.959 3.960 -0.003 0.000 0.685 167 G HA3 0.001 3.959 3.960 -0.003 0.000 0.685 167 G C 0.448 175.217 174.900 -0.219 0.000 1.298 167 G CA 0.246 44.908 45.100 -0.730 0.000 0.855 167 G HN 1.163 nan 8.290 nan 0.000 0.560 168 S N -0.619 115.081 115.700 0.001 0.000 2.481 168 S HA 0.568 5.036 4.470 -0.003 0.000 0.231 168 S C 1.096 175.696 174.600 0.001 0.000 0.996 168 S CA 1.774 60.048 58.200 0.124 0.000 0.942 168 S CB 0.098 63.347 63.200 0.082 0.000 0.768 168 S HN 2.526 nan 8.310 nan 0.000 0.520 169 A N -0.023 122.637 122.820 -0.266 0.000 2.549 169 A HA 0.719 5.037 4.320 -0.003 0.000 0.291 169 A C -0.582 176.331 177.584 -1.119 0.000 1.034 169 A CA -0.562 50.935 52.037 -0.900 0.000 0.655 169 A CB -0.055 18.629 19.000 -0.527 0.000 1.299 169 A HN 1.055 nan 8.150 nan 0.000 0.427 170 A N 0.388 122.195 122.820 -1.688 0.000 2.540 170 A HA 0.495 4.813 4.320 -0.003 0.000 0.239 170 A C 0.720 177.910 177.584 -0.658 0.000 1.061 170 A CA 1.249 52.591 52.037 -1.159 0.000 0.758 170 A CB -0.736 17.747 19.000 -0.862 0.000 0.991 170 A HN 1.547 nan 8.150 nan 0.000 0.502 171 E N 0.698 120.550 120.200 -0.579 0.000 2.971 171 E HA -0.253 4.096 4.350 -0.003 0.000 0.278 171 E C 1.230 177.613 176.600 -0.362 0.000 1.009 171 E CA 0.771 56.864 56.400 -0.512 0.000 0.862 171 E CB -1.953 27.462 29.700 -0.475 0.000 1.436 171 E HN 1.058 nan 8.360 nan 0.000 0.434 172 S N -0.486 115.016 115.700 -0.330 0.000 2.423 172 S HA -0.119 4.349 4.470 -0.003 0.000 0.231 172 S C 0.808 175.311 174.600 -0.162 0.000 1.014 172 S CA 0.639 58.706 58.200 -0.221 0.000 0.965 172 S CB 0.194 63.280 63.200 -0.189 0.000 0.785 172 S HN 0.184 nan 8.310 nan 0.000 0.495 173 E N 1.664 121.751 120.200 -0.188 0.000 2.313 173 E HA 0.289 4.637 4.350 -0.003 0.000 0.276 173 E C 0.502 177.026 176.600 -0.127 0.000 1.031 173 E CA -0.250 56.070 56.400 -0.133 0.000 0.857 173 E CB 0.963 30.579 29.700 -0.139 0.000 1.040 173 E HN 0.356 nan 8.360 nan 0.000 0.408 174 K N 1.825 122.197 120.400 -0.047 0.000 2.113 174 K HA -0.221 4.097 4.320 -0.003 0.000 0.208 174 K C 1.379 177.928 176.600 -0.083 0.000 1.047 174 K CA 1.570 57.829 56.287 -0.045 0.000 0.928 174 K CB 0.149 32.656 32.500 0.012 0.000 0.716 174 K HN 0.338 nan 8.250 nan 0.000 0.446 175 E N -0.339 119.804 120.200 -0.095 0.000 2.047 175 E HA -0.137 4.211 4.350 -0.003 0.000 0.191 175 E C 2.121 178.623 176.600 -0.163 0.000 0.987 175 E CA 1.866 58.192 56.400 -0.122 0.000 0.799 175 E CB -0.407 29.210 29.700 -0.139 0.000 0.752 175 E HN 0.443 nan 8.360 nan 0.000 0.449 176 T N -0.752 113.651 114.554 -0.251 0.000 2.904 176 T HA -0.110 4.238 4.350 -0.003 0.000 0.267 176 T C 1.901 176.345 174.700 -0.427 0.000 1.059 176 T CA 1.286 63.138 62.100 -0.413 0.000 1.137 176 T CB -0.129 68.268 68.868 -0.786 0.000 0.879 176 T HN 0.049 nan 8.240 nan 0.000 0.467 177 K N 1.679 121.882 120.400 -0.328 0.000 2.057 177 K HA 0.139 4.457 4.320 -0.003 0.000 0.206 177 K C 2.560 179.075 176.600 -0.142 0.000 1.050 177 K CA 1.114 57.246 56.287 -0.259 0.000 0.935 177 K CB -0.716 31.668 32.500 -0.194 0.000 0.715 177 K HN 0.370 nan 8.250 nan 0.000 0.439 178 A N 1.343 124.109 122.820 -0.090 0.000 1.883 178 A HA -0.165 4.153 4.320 -0.003 0.000 0.217 178 A C 2.175 179.792 177.584 0.056 0.000 1.186 178 A CA 1.630 53.660 52.037 -0.011 0.000 0.624 178 A CB -0.747 18.244 19.000 -0.016 0.000 0.822 178 A HN 0.452 nan 8.150 nan 0.000 0.444 179 L N -0.828 120.424 121.223 0.048 0.000 2.027 179 L HA -0.099 4.239 4.340 -0.003 0.000 0.206 179 L C 2.842 179.773 176.870 0.102 0.000 1.074 179 L CA 1.515 56.439 54.840 0.140 0.000 0.745 179 L CB -0.382 41.813 42.059 0.227 0.000 0.898 179 L HN 0.382 nan 8.230 nan 0.000 0.433 180 A N -0.438 122.353 122.820 -0.047 0.000 1.902 180 A HA -0.257 4.061 4.320 -0.003 0.000 0.217 180 A C 1.899 179.515 177.584 0.054 0.000 1.181 180 A CA 2.022 53.935 52.037 -0.207 0.000 0.623 180 A CB -0.751 17.901 19.000 -0.579 0.000 0.818 180 A HN 0.509 nan 8.150 nan 0.000 0.443 181 D N -1.166 119.249 120.400 0.025 0.000 2.097 181 D HA -0.137 4.501 4.640 -0.003 0.000 0.195 181 D C 1.623 177.969 176.300 0.077 0.000 0.989 181 D CA 1.284 55.315 54.000 0.052 0.000 0.827 181 D CB -0.446 40.374 40.800 0.033 0.000 0.966 181 D HN 0.467 nan 8.370 nan 0.000 0.456 182 F N 1.280 121.233 119.950 0.005 0.000 2.075 182 F HA -0.138 4.387 4.527 -0.003 0.000 0.297 182 F C 2.243 178.030 175.800 -0.022 0.000 1.113 182 F CA 1.231 59.228 58.000 -0.004 0.000 1.218 182 F CB -0.248 38.765 39.000 0.021 0.000 0.984 182 F HN -0.120 nan 8.300 nan 0.000 0.472 183 I N 0.032 120.655 120.570 0.088 0.000 2.226 183 I HA -0.305 3.863 4.170 -0.003 0.000 0.245 183 I C 2.558 178.665 176.117 -0.018 0.000 1.100 183 I CA 1.377 62.683 61.300 0.010 0.000 1.374 183 I CB -0.517 37.556 38.000 0.122 0.000 1.057 183 I HN 0.115 nan 8.210 nan 0.000 0.413 184 R N 0.673 121.230 120.500 0.095 0.000 2.120 184 R HA -0.136 4.202 4.340 -0.003 0.000 0.234 184 R C 1.679 177.945 176.300 -0.058 0.000 1.123 184 R CA 1.306 57.436 56.100 0.050 0.000 0.975 184 R CB -0.288 30.087 30.300 0.125 0.000 0.866 184 R HN 0.401 nan 8.270 nan 0.000 0.446 185 N N 0.346 118.969 118.700 -0.129 0.000 2.515 185 N HA -0.024 4.714 4.740 -0.003 0.000 0.185 185 N C -0.427 174.939 175.510 -0.241 0.000 1.109 185 N CA 0.615 53.560 53.050 -0.174 0.000 0.903 185 N CB 0.183 38.559 38.487 -0.185 0.000 0.969 185 N HN 0.142 nan 8.380 nan 0.000 0.450 186 N N 0.060 118.584 118.700 -0.295 0.000 2.617 186 N HA 0.040 4.778 4.740 -0.003 0.000 0.263 186 N C 0.269 175.719 175.510 -0.100 0.000 1.074 186 N CA 0.118 53.021 53.050 -0.244 0.000 0.841 186 N CB 1.688 39.897 38.487 -0.464 0.000 1.221 186 N HN -0.008 nan 8.380 nan 0.000 0.529 187 S N 1.125 116.813 115.700 -0.020 0.000 2.495 187 S HA -0.382 4.086 4.470 -0.003 0.000 0.299 187 S C 1.637 176.255 174.600 0.030 0.000 1.442 187 S CA 2.453 60.652 58.200 -0.001 0.000 1.559 187 S CB -1.274 61.924 63.200 -0.004 0.000 1.997 187 S HN 0.634 nan 8.310 nan 0.000 0.632 188 S N 1.507 117.240 115.700 0.056 0.000 2.486 188 S HA 0.416 4.884 4.470 -0.003 0.000 0.220 188 S C 0.733 175.420 174.600 0.145 0.000 1.011 188 S CA 0.156 58.416 58.200 0.101 0.000 0.921 188 S CB -0.518 62.765 63.200 0.138 0.000 0.785 188 S HN 0.684 nan 8.310 nan 0.000 0.517 189 I N 2.881 123.547 120.570 0.159 0.000 2.436 189 I HA 0.171 4.339 4.170 -0.003 0.000 0.289 189 I C 0.967 177.187 176.117 0.171 0.000 1.083 189 I CA -0.411 61.021 61.300 0.220 0.000 1.372 189 I CB 0.868 39.019 38.000 0.252 0.000 1.408 189 I HN 0.065 nan 8.210 nan 0.000 0.516 190 K N 5.061 125.579 120.400 0.195 0.000 2.334 190 K HA 0.396 4.714 4.320 -0.003 0.000 0.195 190 K C 0.281 177.065 176.600 0.305 0.000 1.045 190 K CA 0.275 56.686 56.287 0.207 0.000 1.004 190 K CB 0.610 33.211 32.500 0.167 0.000 0.837 190 K HN 0.649 nan 8.250 nan 0.000 0.510 191 A N 0.446 123.458 122.820 0.320 0.000 2.572 191 A HA 0.611 4.930 4.320 -0.003 0.000 0.295 191 A C -2.025 175.828 177.584 0.449 0.000 1.072 191 A CA -0.649 51.625 52.037 0.394 0.000 0.691 191 A CB 1.251 20.478 19.000 0.378 0.000 1.291 191 A HN 0.137 nan 8.150 nan 0.000 0.404 192 Y N 1.456 121.948 120.300 0.321 0.000 2.346 192 Y HA 0.694 5.242 4.550 -0.003 0.000 0.332 192 Y C -1.650 174.478 175.900 0.380 0.000 0.985 192 Y CA -0.886 57.425 58.100 0.352 0.000 1.112 192 Y CB 1.401 40.005 38.460 0.240 0.000 1.170 192 Y HN 0.603 nan 8.280 nan 0.000 0.447 193 L N 6.128 127.239 121.223 -0.187 0.000 2.356 193 L HA 0.578 4.916 4.340 -0.003 0.000 0.277 193 L C -0.389 176.296 176.870 -0.309 0.000 0.996 193 L CA -0.843 53.962 54.840 -0.057 0.000 0.822 193 L CB 2.171 44.279 42.059 0.080 0.000 1.256 193 L HN 0.644 nan 8.230 nan 0.000 0.413 194 T N 4.243 118.722 114.554 -0.126 0.000 2.812 194 T HA 0.588 4.936 4.350 -0.003 0.000 0.282 194 T C -0.517 174.302 174.700 0.199 0.000 0.990 194 T CA -0.481 61.591 62.100 -0.047 0.000 0.960 194 T CB 0.635 69.456 68.868 -0.080 0.000 0.948 194 T HN 0.255 nan 8.240 nan 0.000 0.438 195 I N 6.263 126.913 120.570 0.132 0.000 2.331 195 I HA 0.459 4.627 4.170 -0.003 0.000 0.292 195 I C 0.667 176.843 176.117 0.099 0.000 0.998 195 I CA -0.458 60.940 61.300 0.164 0.000 1.267 195 I CB 0.689 38.748 38.000 0.099 0.000 1.386 195 I HN 0.716 nan 8.210 nan 0.000 0.476 196 H N 3.230 122.401 119.070 0.168 0.000 2.960 196 H HA 0.684 5.238 4.556 -0.003 0.000 0.303 196 H C -0.539 174.937 175.328 0.247 0.000 1.412 196 H CA -0.652 55.526 56.048 0.217 0.000 1.227 196 H CB 2.562 32.438 29.762 0.190 0.000 1.912 196 H HN 0.624 nan 8.280 nan 0.000 0.583 197 S N -0.083 115.891 115.700 0.457 0.000 2.565 197 S HA 0.502 4.970 4.470 -0.003 0.000 0.269 197 S C -1.590 173.269 174.600 0.431 0.000 1.153 197 S CA -0.875 57.560 58.200 0.392 0.000 0.835 197 S CB 1.767 65.217 63.200 0.417 0.000 1.122 197 S HN 0.625 nan 8.310 nan 0.000 0.462 198 Y N -0.974 119.363 120.300 0.061 0.000 2.686 198 Y HA 0.937 5.485 4.550 -0.003 0.000 0.330 198 Y C 0.831 176.671 175.900 -0.099 0.000 1.082 198 Y CA -0.757 57.313 58.100 -0.050 0.000 1.158 198 Y CB 1.126 39.481 38.460 -0.175 0.000 1.333 198 Y HN 0.819 nan 8.280 nan 0.000 0.519 199 S N -1.865 113.803 115.700 -0.054 0.000 3.857 199 S HA -0.139 4.329 4.470 -0.003 0.000 0.140 199 S C -0.567 173.881 174.600 -0.252 0.000 0.889 199 S CA 0.084 58.178 58.200 -0.177 0.000 0.957 199 S CB -0.990 62.048 63.200 -0.270 0.000 0.735 199 S HN 0.801 nan 8.310 nan 0.000 0.714 200 Q N 0.174 119.721 119.800 -0.422 0.000 2.455 200 Q HA -0.133 4.205 4.340 -0.003 0.000 0.343 200 Q C -0.698 174.722 176.000 -0.968 0.000 1.458 200 Q CA 1.131 56.275 55.803 -1.099 0.000 0.923 200 Q CB -1.249 27.036 28.738 -0.755 0.000 1.149 200 Q HN 0.651 nan 8.270 nan 0.000 0.357 201 M N 0.912 120.154 119.600 -0.596 0.000 2.575 201 M HA 0.627 5.105 4.480 -0.003 0.000 0.284 201 M C -0.729 175.582 176.300 0.019 0.000 1.253 201 M CA -0.733 54.475 55.300 -0.153 0.000 0.861 201 M CB 2.247 34.758 32.600 -0.148 0.000 1.733 201 M HN 0.181 nan 8.290 nan 0.000 0.462 202 I N 3.331 123.910 120.570 0.015 0.000 2.411 202 I HA 0.439 4.607 4.170 -0.003 0.000 0.284 202 I C -1.271 174.822 176.117 -0.041 0.000 1.012 202 I CA -0.489 60.678 61.300 -0.221 0.000 1.119 202 I CB 1.216 38.963 38.000 -0.423 0.000 1.261 202 I HN 0.484 nan 8.210 nan 0.000 0.448 203 L N 7.052 128.247 121.223 -0.047 0.000 2.331 203 L HA 0.579 4.917 4.340 -0.003 0.000 0.275 203 L C -0.742 176.186 176.870 0.097 0.000 1.022 203 L CA -0.873 53.932 54.840 -0.058 0.000 0.812 203 L CB 1.314 43.287 42.059 -0.144 0.000 1.257 203 L HN 0.451 nan 8.230 nan 0.000 0.435 204 Y N 0.403 120.690 120.300 -0.021 0.000 2.634 204 Y HA 0.777 5.325 4.550 -0.003 0.000 0.340 204 Y C -2.885 172.838 175.900 -0.296 0.000 1.058 204 Y CA -3.643 54.353 58.100 -0.173 0.000 1.081 204 Y CB 0.179 38.518 38.460 -0.201 0.000 1.295 204 Y HN 0.287 nan 8.280 nan 0.000 0.487 205 P HA 0.070 nan 4.420 nan 0.000 0.268 205 P C -1.431 175.579 177.300 -0.484 0.000 1.208 205 P CA 0.551 63.283 63.100 -0.614 0.000 0.777 205 P CB 0.251 31.171 31.700 -1.299 0.000 0.875 206 Y N -0.351 119.767 120.300 -0.303 0.000 2.528 206 Y HA 0.328 4.876 4.550 -0.003 0.000 0.335 206 Y C 1.633 177.322 175.900 -0.352 0.000 1.093 206 Y CA 0.200 58.074 58.100 -0.378 0.000 1.134 206 Y CB 1.679 39.795 38.460 -0.574 0.000 1.253 206 Y HN 0.246 nan 8.280 nan 0.000 0.478 207 S N -0.136 115.501 115.700 -0.105 0.000 2.527 207 S HA -0.069 4.399 4.470 -0.003 0.000 0.227 207 S C 1.229 175.775 174.600 -0.089 0.000 1.059 207 S CA 0.013 58.133 58.200 -0.133 0.000 0.919 207 S CB -0.095 63.045 63.200 -0.099 0.000 0.805 207 S HN 0.758 nan 8.310 nan 0.000 0.500 208 Y N 1.817 122.113 120.300 -0.006 0.000 2.578 208 Y HA 0.514 5.062 4.550 -0.003 0.000 0.297 208 Y C -0.013 175.831 175.900 -0.093 0.000 1.176 208 Y CA -0.138 57.941 58.100 -0.035 0.000 1.315 208 Y CB -0.212 38.261 38.460 0.023 0.000 1.031 208 Y HN 0.018 nan 8.280 nan 0.000 0.524 209 D N -2.074 118.132 120.400 -0.324 0.000 2.722 209 D HA 0.106 4.744 4.640 -0.003 0.000 0.231 209 D C -0.655 175.472 176.300 -0.288 0.000 1.218 209 D CA -0.964 52.870 54.000 -0.277 0.000 0.753 209 D CB 0.104 40.727 40.800 -0.294 0.000 1.471 209 D HN -0.057 nan 8.370 nan 0.000 0.455 210 Y N 1.110 121.357 120.300 -0.088 0.000 2.571 210 Y HA -0.005 4.543 4.550 -0.003 0.000 0.294 210 Y C 1.240 177.105 175.900 -0.059 0.000 1.141 210 Y CA 0.515 58.577 58.100 -0.063 0.000 1.308 210 Y CB 0.002 38.438 38.460 -0.041 0.000 1.002 210 Y HN 0.208 nan 8.280 nan 0.000 0.551 211 K N 1.006 121.417 120.400 0.018 0.000 2.440 211 K HA 0.165 4.483 4.320 -0.003 0.000 0.270 211 K C -0.730 175.927 176.600 0.095 0.000 0.980 211 K CA 0.017 56.306 56.287 0.003 0.000 0.953 211 K CB 0.583 33.011 32.500 -0.121 0.000 0.925 211 K HN 0.130 nan 8.250 nan 0.000 0.497 212 L N 2.485 123.780 121.223 0.120 0.000 2.325 212 L HA 0.438 4.776 4.340 -0.003 0.000 0.278 212 L C -1.907 175.058 176.870 0.158 0.000 1.023 212 L CA -2.670 52.254 54.840 0.140 0.000 0.811 212 L CB 1.656 43.772 42.059 0.095 0.000 1.249 212 L HN 0.728 nan 8.230 nan 0.000 0.431 213 P HA -0.017 nan 4.420 nan 0.000 0.272 213 P C 0.246 177.572 177.300 0.044 0.000 1.223 213 P CA -0.216 62.845 63.100 -0.066 0.000 0.784 213 P CB 0.936 32.201 31.700 -0.725 0.000 0.923 214 E N 3.599 123.885 120.200 0.144 0.000 2.114 214 E HA -0.248 4.100 4.350 -0.003 0.000 0.199 214 E C 0.653 177.282 176.600 0.047 0.000 1.008 214 E CA 2.088 58.547 56.400 0.098 0.000 0.810 214 E CB -0.559 29.205 29.700 0.107 0.000 0.739 214 E HN 0.718 nan 8.360 nan 0.000 0.456 215 N N 0.027 118.746 118.700 0.031 0.000 2.378 215 N HA 0.003 4.741 4.740 -0.003 0.000 0.243 215 N C 1.126 176.573 175.510 -0.105 0.000 1.137 215 N CA 0.260 53.292 53.050 -0.030 0.000 0.862 215 N CB -0.156 38.299 38.487 -0.053 0.000 1.116 215 N HN 0.065 nan 8.380 nan 0.000 0.499 216 N N 1.703 120.350 118.700 -0.087 0.000 2.060 216 N HA -0.287 4.451 4.740 -0.003 0.000 0.195 216 N C 1.816 177.254 175.510 -0.121 0.000 1.028 216 N CA 2.005 54.990 53.050 -0.108 0.000 0.861 216 N CB -0.167 38.336 38.487 0.027 0.000 1.029 216 N HN 0.462 nan 8.380 nan 0.000 0.428 217 A N 0.295 123.088 122.820 -0.044 0.000 1.877 217 A HA -0.197 4.121 4.320 -0.003 0.000 0.216 217 A C 2.178 179.729 177.584 -0.054 0.000 1.186 217 A CA 1.788 53.813 52.037 -0.020 0.000 0.620 217 A CB -0.959 18.049 19.000 0.013 0.000 0.822 217 A HN 0.639 nan 8.150 nan 0.000 0.443 218 E N -0.103 120.064 120.200 -0.055 0.000 2.051 218 E HA -0.167 4.181 4.350 -0.003 0.000 0.192 218 E C 1.957 178.481 176.600 -0.128 0.000 0.991 218 E CA 1.180 57.555 56.400 -0.041 0.000 0.799 218 E CB -0.227 29.497 29.700 0.039 0.000 0.748 218 E HN 0.627 nan 8.360 nan 0.000 0.449 219 L N 1.133 122.205 121.223 -0.251 0.000 2.083 219 L HA -0.188 4.150 4.340 -0.003 0.000 0.209 219 L C 2.719 179.314 176.870 -0.460 0.000 1.083 219 L CA 1.079 55.671 54.840 -0.414 0.000 0.752 219 L CB -0.692 40.815 42.059 -0.919 0.000 0.899 219 L HN 0.310 nan 8.230 nan 0.000 0.433 220 N N 0.356 118.815 118.700 -0.401 0.000 2.142 220 N HA -0.183 4.555 4.740 -0.003 0.000 0.186 220 N C 1.551 177.012 175.510 -0.082 0.000 1.023 220 N CA 1.237 54.272 53.050 -0.026 0.000 0.852 220 N CB 0.022 38.609 38.487 0.167 0.000 0.998 220 N HN 0.357 nan 8.380 nan 0.000 0.424 221 N N 1.283 119.916 118.700 -0.111 0.000 2.120 221 N HA -0.136 4.602 4.740 -0.003 0.000 0.188 221 N C 1.740 177.107 175.510 -0.238 0.000 1.024 221 N CA 0.457 53.427 53.050 -0.133 0.000 0.852 221 N CB -0.521 37.921 38.487 -0.075 0.000 1.003 221 N HN 0.252 nan 8.380 nan 0.000 0.424 222 L N 1.175 122.235 121.223 -0.272 0.000 2.027 222 L HA 0.048 4.386 4.340 -0.003 0.000 0.206 222 L C 2.091 178.721 176.870 -0.400 0.000 1.074 222 L CA 1.464 56.099 54.840 -0.343 0.000 0.745 222 L CB -1.089 40.786 42.059 -0.306 0.000 0.898 222 L HN 0.111 nan 8.230 nan 0.000 0.433 223 A N -0.557 122.031 122.820 -0.387 0.000 1.902 223 A HA -0.255 4.063 4.320 -0.003 0.000 0.217 223 A C 2.454 179.545 177.584 -0.821 0.000 1.181 223 A CA 1.901 53.621 52.037 -0.527 0.000 0.623 223 A CB -0.629 18.267 19.000 -0.173 0.000 0.818 223 A HN 0.505 nan 8.150 nan 0.000 0.443 224 K N -0.245 119.548 120.400 -1.012 0.000 2.063 224 K HA -0.114 4.205 4.320 -0.003 0.000 0.208 224 K C 2.097 178.357 176.600 -0.566 0.000 1.048 224 K CA 1.341 57.017 56.287 -1.019 0.000 0.928 224 K CB -0.325 31.831 32.500 -0.573 0.000 0.713 224 K HN 0.359 nan 8.250 nan 0.000 0.442 225 A N 0.856 123.359 122.820 -0.528 0.000 1.929 225 A HA -0.008 4.311 4.320 -0.003 0.000 0.216 225 A C 2.287 179.354 177.584 -0.861 0.000 1.176 225 A CA 1.567 53.228 52.037 -0.626 0.000 0.628 225 A CB -0.628 17.988 19.000 -0.640 0.000 0.816 225 A HN 0.479 nan 8.150 nan 0.000 0.444 226 A N 0.066 122.414 122.820 -0.787 0.000 1.898 226 A HA 0.004 4.322 4.320 -0.003 0.000 0.216 226 A C 2.313 179.647 177.584 -0.417 0.000 1.181 226 A CA 2.069 53.755 52.037 -0.584 0.000 0.620 226 A CB -1.181 17.581 19.000 -0.398 0.000 0.819 226 A HN 1.144 nan 8.150 nan 0.000 0.442 227 V N -1.457 118.219 119.914 -0.396 0.000 2.548 227 V HA -0.172 3.946 4.120 -0.003 0.000 0.249 227 V C 2.170 178.136 176.094 -0.213 0.000 1.055 227 V CA 2.407 64.542 62.300 -0.274 0.000 1.065 227 V CB -0.855 30.909 31.823 -0.098 0.000 0.681 227 V HN 0.566 nan 8.190 nan 0.000 0.462 228 K N 0.614 120.870 120.400 -0.240 0.000 2.025 228 K HA -0.259 4.059 4.320 -0.003 0.000 0.207 228 K C 2.274 178.772 176.600 -0.169 0.000 1.049 228 K CA 1.997 58.182 56.287 -0.171 0.000 0.933 228 K CB -0.201 32.188 32.500 -0.184 0.000 0.714 228 K HN 0.556 nan 8.250 nan 0.000 0.438 229 E N 1.206 121.262 120.200 -0.241 0.000 2.051 229 E HA -0.193 4.155 4.350 -0.003 0.000 0.192 229 E C 1.985 178.504 176.600 -0.134 0.000 0.991 229 E CA 1.236 57.535 56.400 -0.169 0.000 0.799 229 E CB -0.347 29.236 29.700 -0.194 0.000 0.748 229 E HN 0.394 nan 8.360 nan 0.000 0.449 230 L N -0.242 120.873 121.223 -0.180 0.000 2.042 230 L HA -0.163 4.175 4.340 -0.003 0.000 0.210 230 L C 2.204 178.998 176.870 -0.127 0.000 1.076 230 L CA 1.801 56.530 54.840 -0.184 0.000 0.749 230 L CB -0.395 41.454 42.059 -0.350 0.000 0.893 230 L HN 0.277 nan 8.230 nan 0.000 0.432 231 A N -0.931 121.828 122.820 -0.102 0.000 2.119 231 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 231 A C 2.261 179.818 177.584 -0.046 0.000 1.153 231 A CA 1.540 53.554 52.037 -0.039 0.000 0.692 231 A CB -1.003 17.990 19.000 -0.012 0.000 0.799 231 A HN 0.642 nan 8.150 nan 0.000 0.458 232 T N -2.212 112.298 114.554 -0.073 0.000 2.881 232 T HA -0.122 4.226 4.350 -0.003 0.000 0.270 232 T C 1.651 176.280 174.700 -0.120 0.000 1.068 232 T CA 1.475 63.531 62.100 -0.074 0.000 1.131 232 T CB -0.313 68.515 68.868 -0.066 0.000 0.871 232 T HN 0.173 nan 8.240 nan 0.000 0.479 233 L N -0.367 120.735 121.223 -0.202 0.000 2.034 233 L HA 0.243 4.582 4.340 -0.003 0.000 0.203 233 L C 1.325 177.875 176.870 -0.534 0.000 1.074 233 L CA 1.516 56.084 54.840 -0.453 0.000 0.748 233 L CB -0.366 41.302 42.059 -0.652 0.000 0.905 233 L HN 0.323 nan 8.230 nan 0.000 0.439 234 Y N -1.323 118.985 120.300 0.013 0.000 2.563 234 Y HA 0.502 5.051 4.550 -0.003 0.000 0.250 234 Y C 1.474 177.389 175.900 0.024 0.000 1.126 234 Y CA -0.240 57.871 58.100 0.019 0.000 1.231 234 Y CB 0.198 38.670 38.460 0.020 0.000 1.288 234 Y HN 0.162 nan 8.280 nan 0.000 0.537 235 G N 0.474 109.347 108.800 0.121 0.000 2.159 235 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.256 235 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.256 235 G C 0.194 175.159 174.900 0.109 0.000 0.977 235 G CA 0.344 45.500 45.100 0.093 0.000 0.652 235 G HN 0.235 nan 8.290 nan 0.000 0.531 236 T N 1.694 116.334 114.554 0.144 0.000 2.853 236 T HA 0.383 4.731 4.350 -0.003 0.000 0.298 236 T C 0.372 175.187 174.700 0.192 0.000 0.978 236 T CA 0.357 62.563 62.100 0.177 0.000 1.152 236 T CB 1.432 70.440 68.868 0.233 0.000 0.914 236 T HN 0.227 nan 8.240 nan 0.000 0.539 237 K N 3.278 123.795 120.400 0.195 0.000 2.240 237 K HA 0.305 4.623 4.320 -0.003 0.000 0.271 237 K C -1.270 175.500 176.600 0.283 0.000 1.018 237 K CA -0.451 55.953 56.287 0.195 0.000 0.874 237 K CB 0.722 33.287 32.500 0.108 0.000 1.098 237 K HN 0.518 nan 8.250 nan 0.000 0.458 238 Y N 0.427 120.749 120.300 0.036 0.000 2.487 238 Y HA 0.244 4.792 4.550 -0.003 0.000 0.337 238 Y C 0.883 176.820 175.900 0.061 0.000 1.076 238 Y CA -0.634 57.488 58.100 0.036 0.000 1.115 238 Y CB 1.846 40.321 38.460 0.026 0.000 1.235 238 Y HN 0.579 nan 8.280 nan 0.000 0.468 239 T N -0.347 114.289 114.554 0.137 0.000 2.949 239 T HA 0.807 5.155 4.350 -0.003 0.000 0.287 239 T C -1.249 173.526 174.700 0.125 0.000 1.034 239 T CA -0.613 61.520 62.100 0.054 0.000 1.018 239 T CB 1.876 70.694 68.868 -0.084 0.000 1.135 239 T HN 0.575 nan 8.240 nan 0.000 0.532 240 Y N -2.532 117.751 120.300 -0.027 0.000 2.689 240 Y HA 0.814 5.362 4.550 -0.003 0.000 0.333 240 Y C -0.273 175.586 175.900 -0.069 0.000 1.208 240 Y CA -0.775 57.301 58.100 -0.041 0.000 1.055 240 Y CB 0.993 39.455 38.460 0.004 0.000 1.304 240 Y HN 1.289 nan 8.280 nan 0.000 0.455 241 G N -0.048 108.734 108.800 -0.029 0.000 2.369 241 G HA2 0.361 4.319 3.960 -0.003 0.000 0.293 241 G HA3 0.361 4.319 3.960 -0.003 0.000 0.293 241 G C -3.599 170.756 174.900 -0.908 0.000 1.301 241 G CA -1.203 43.692 45.100 -0.341 0.000 0.913 241 G HN 0.505 nan 8.290 nan 0.000 0.540 242 P HA 0.246 nan 4.420 nan 0.000 0.268 242 P C 1.237 178.269 177.300 -0.447 0.000 1.205 242 P CA 0.724 63.345 63.100 -0.797 0.000 0.771 242 P CB 0.954 32.421 31.700 -0.387 0.000 0.858 243 G N 2.691 111.268 108.800 -0.372 0.000 2.459 243 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.217 243 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.217 243 G C 1.545 176.294 174.900 -0.252 0.000 1.183 243 G CA 0.980 45.911 45.100 -0.283 0.000 0.776 243 G HN 0.547 nan 8.290 nan 0.000 0.552 244 A N 0.416 123.076 122.820 -0.266 0.000 1.948 244 A HA -0.104 4.214 4.320 -0.003 0.000 0.220 244 A C 2.598 180.080 177.584 -0.169 0.000 1.177 244 A CA 3.125 54.955 52.037 -0.345 0.000 0.636 244 A CB -0.922 17.689 19.000 -0.648 0.000 0.815 244 A HN 0.668 nan 8.150 nan 0.000 0.449 245 T N -5.329 109.193 114.554 -0.054 0.000 3.037 245 T HA 0.045 4.393 4.350 -0.003 0.000 0.252 245 T C 1.615 176.296 174.700 -0.032 0.000 1.073 245 T CA 1.336 63.474 62.100 0.063 0.000 1.091 245 T CB -0.236 68.687 68.868 0.092 0.000 0.935 245 T HN 0.269 nan 8.240 nan 0.000 0.488 246 T N 1.833 116.317 114.554 -0.117 0.000 2.937 246 T HA 0.281 4.629 4.350 -0.003 0.000 0.260 246 T C 1.447 176.074 174.700 -0.120 0.000 1.051 246 T CA 0.507 62.523 62.100 -0.141 0.000 1.141 246 T CB 0.043 68.789 68.868 -0.202 0.000 0.879 246 T HN 0.238 nan 8.240 nan 0.000 0.459 247 I N -0.842 119.644 120.570 -0.140 0.000 4.791 247 I HA 0.350 4.518 4.170 -0.003 0.000 0.235 247 I C -0.219 175.902 176.117 0.006 0.000 1.007 247 I CA 0.183 61.391 61.300 -0.153 0.000 1.764 247 I CB 0.104 37.896 38.000 -0.347 0.000 1.526 247 I HN 0.294 nan 8.210 nan 0.000 0.462 248 Y N -1.488 118.748 120.300 -0.106 0.000 2.786 248 Y HA 0.491 5.039 4.550 -0.003 0.000 0.365 248 Y C -3.257 172.553 175.900 -0.149 0.000 1.171 248 Y CA -2.498 55.544 58.100 -0.098 0.000 1.214 248 Y CB -0.445 37.980 38.460 -0.060 0.000 1.411 248 Y HN -0.049 nan 8.280 nan 0.000 0.485 249 P HA 0.484 nan 4.420 nan 0.000 0.267 249 P C -0.989 176.382 177.300 0.119 0.000 1.205 249 P CA 0.738 63.800 63.100 -0.063 0.000 0.765 249 P CB 0.737 32.342 31.700 -0.158 0.000 0.828 250 A N 2.778 125.608 122.820 0.017 0.000 2.456 250 A HA 0.674 4.993 4.320 -0.003 0.000 0.288 250 A C -0.560 177.067 177.584 0.073 0.000 1.042 250 A CA -0.516 51.553 52.037 0.052 0.000 0.738 250 A CB 1.129 20.097 19.000 -0.053 0.000 1.266 250 A HN 0.500 nan 8.150 nan 0.000 0.407 251 A N 0.937 123.804 122.820 0.077 0.000 2.271 251 A HA 0.751 5.069 4.320 -0.003 0.000 0.288 251 A C 1.370 179.018 177.584 0.106 0.000 1.094 251 A CA 0.336 52.437 52.037 0.107 0.000 0.828 251 A CB 0.106 19.111 19.000 0.009 0.000 1.091 251 A HN 2.802 nan 8.150 nan 0.000 0.493 252 G N -0.570 108.331 108.800 0.168 0.000 2.143 252 G HA2 0.061 4.019 3.960 -0.003 0.000 0.248 252 G HA3 0.061 4.019 3.960 -0.003 0.000 0.248 252 G C 0.707 175.822 174.900 0.360 0.000 0.991 252 G CA 0.571 45.847 45.100 0.293 0.000 0.689 252 G HN 1.812 nan 8.290 nan 0.000 0.522 253 G N -0.157 108.803 108.800 0.267 0.000 2.444 253 G HA2 0.590 4.548 3.960 -0.003 0.000 0.268 253 G HA3 0.590 4.548 3.960 -0.003 0.000 0.268 253 G C 1.203 176.133 174.900 0.049 0.000 1.203 253 G CA 0.853 46.045 45.100 0.155 0.000 0.835 253 G HN 1.253 nan 8.290 nan 0.000 0.543 254 S N 0.899 116.415 115.700 -0.307 0.000 2.402 254 S HA -0.177 4.292 4.470 -0.003 0.000 0.229 254 S C 1.776 176.259 174.600 -0.195 0.000 1.021 254 S CA 1.704 59.506 58.200 -0.663 0.000 0.974 254 S CB -0.235 62.423 63.200 -0.903 0.000 0.800 254 S HN 0.692 nan 8.310 nan 0.000 0.484 255 D N 2.145 122.557 120.400 0.020 0.000 2.097 255 D HA -0.167 4.471 4.640 -0.003 0.000 0.195 255 D C 1.256 177.602 176.300 0.077 0.000 0.989 255 D CA 1.548 55.635 54.000 0.145 0.000 0.827 255 D CB -0.934 39.949 40.800 0.138 0.000 0.966 255 D HN 0.299 nan 8.370 nan 0.000 0.456 256 D N -0.288 120.186 120.400 0.123 0.000 2.117 256 D HA -0.112 4.527 4.640 -0.003 0.000 0.198 256 D C 1.737 178.226 176.300 0.315 0.000 0.982 256 D CA 0.717 54.864 54.000 0.245 0.000 0.828 256 D CB -0.753 40.353 40.800 0.510 0.000 0.967 256 D HN 0.393 nan 8.370 nan 0.000 0.464 257 W N 2.126 123.496 121.300 0.117 0.000 2.333 257 W HA -0.193 4.465 4.660 -0.003 0.000 0.316 257 W C 2.410 178.921 176.519 -0.013 0.000 1.215 257 W CA 2.595 59.989 57.345 0.082 0.000 1.278 257 W CB -0.476 29.033 29.460 0.082 0.000 1.154 257 W HN -0.033 nan 8.180 nan 0.000 0.486 258 A N -0.618 122.043 122.820 -0.266 0.000 1.908 258 A HA -0.278 4.040 4.320 -0.003 0.000 0.218 258 A C 1.928 179.289 177.584 -0.371 0.000 1.181 258 A CA 1.824 53.534 52.037 -0.544 0.000 0.627 258 A CB -1.716 16.933 19.000 -0.586 0.000 0.818 258 A HN 0.598 nan 8.150 nan 0.000 0.445 259 Y N 1.108 121.251 120.300 -0.262 0.000 2.128 259 Y HA -0.236 4.312 4.550 -0.003 0.000 0.284 259 Y C 1.692 177.475 175.900 -0.195 0.000 1.154 259 Y CA 2.205 60.172 58.100 -0.221 0.000 1.149 259 Y CB -0.180 38.129 38.460 -0.252 0.000 0.976 259 Y HN 0.343 nan 8.280 nan 0.000 0.505 260 D N -0.343 120.031 120.400 -0.044 0.000 2.351 260 D HA -0.140 4.498 4.640 -0.003 0.000 0.216 260 D C 1.730 177.854 176.300 -0.294 0.000 0.968 260 D CA 0.771 54.729 54.000 -0.071 0.000 0.899 260 D CB -0.104 40.761 40.800 0.108 0.000 0.907 260 D HN 0.493 nan 8.370 nan 0.000 0.514 261 Q N -0.804 118.702 119.800 -0.489 0.000 2.432 261 Q HA 0.123 4.461 4.340 -0.003 0.000 0.205 261 Q C 1.414 177.203 176.000 -0.352 0.000 0.945 261 Q CA 0.800 56.307 55.803 -0.493 0.000 0.924 261 Q CB 0.932 29.228 28.738 -0.736 0.000 1.016 261 Q HN 0.382 nan 8.270 nan 0.000 0.503 262 G N 0.578 109.144 108.800 -0.391 0.000 2.205 262 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.180 262 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.180 262 G C 0.116 174.813 174.900 -0.339 0.000 1.004 262 G CA -0.434 44.457 45.100 -0.350 0.000 0.670 262 G HN 0.257 nan 8.290 nan 0.000 0.496 263 I N 2.197 122.568 120.570 -0.332 0.000 2.311 263 I HA 0.170 4.338 4.170 -0.003 0.000 0.297 263 I C 1.636 177.590 176.117 -0.272 0.000 1.131 263 I CA -0.650 60.537 61.300 -0.189 0.000 1.289 263 I CB 0.970 38.929 38.000 -0.067 0.000 1.446 263 I HN -0.123 nan 8.210 nan 0.000 0.524 264 K N 4.508 124.711 120.400 -0.327 0.000 2.211 264 K HA -0.104 4.214 4.320 -0.003 0.000 0.204 264 K C -0.150 176.158 176.600 -0.486 0.000 1.047 264 K CA 1.346 57.343 56.287 -0.485 0.000 0.935 264 K CB -0.221 31.901 32.500 -0.629 0.000 0.728 264 K HN 0.433 nan 8.250 nan 0.000 0.452 265 Y N 0.002 120.318 120.300 0.028 0.000 2.478 265 Y HA 0.280 4.828 4.550 -0.003 0.000 0.329 265 Y C -0.017 175.841 175.900 -0.070 0.000 0.967 265 Y CA -0.668 57.405 58.100 -0.046 0.000 1.255 265 Y CB 1.531 40.094 38.460 0.172 0.000 1.103 265 Y HN -0.263 nan 8.280 nan 0.000 0.497 266 S N 4.596 120.144 115.700 -0.254 0.000 2.647 266 S HA 0.806 5.274 4.470 -0.003 0.000 0.300 266 S C -1.420 172.966 174.600 -0.356 0.000 1.129 266 S CA -0.413 57.766 58.200 -0.035 0.000 1.029 266 S CB 0.161 63.432 63.200 0.119 0.000 1.007 266 S HN 0.365 nan 8.310 nan 0.000 0.484 267 F N 1.553 121.657 119.950 0.257 0.000 2.588 267 F HA 0.508 5.033 4.527 -0.003 0.000 0.310 267 F C 0.385 176.279 175.800 0.156 0.000 1.082 267 F CA -0.624 57.470 58.000 0.157 0.000 0.929 267 F CB 2.468 41.549 39.000 0.134 0.000 1.254 267 F HN 0.293 nan 8.300 nan 0.000 0.455 268 T N 2.824 117.529 114.554 0.252 0.000 2.779 268 T HA 0.559 4.907 4.350 -0.003 0.000 0.280 268 T C -1.132 173.647 174.700 0.131 0.000 0.987 268 T CA -0.368 61.839 62.100 0.178 0.000 0.966 268 T CB 0.367 69.226 68.868 -0.015 0.000 0.933 268 T HN 0.167 nan 8.240 nan 0.000 0.442 269 F N 2.334 122.353 119.950 0.115 0.000 2.420 269 F HA 0.420 4.946 4.527 -0.003 0.000 0.342 269 F C 0.835 176.710 175.800 0.125 0.000 1.113 269 F CA -0.977 57.094 58.000 0.118 0.000 1.059 269 F CB 1.351 40.388 39.000 0.061 0.000 1.128 269 F HN 0.303 nan 8.300 nan 0.000 0.475 270 E N 5.039 125.369 120.200 0.217 0.000 2.102 270 E HA 0.327 4.675 4.350 -0.003 0.000 0.263 270 E C -0.142 176.510 176.600 0.087 0.000 0.894 270 E CA -0.239 56.231 56.400 0.117 0.000 0.746 270 E CB 1.386 31.056 29.700 -0.050 0.000 1.129 270 E HN 0.537 nan 8.360 nan 0.000 0.416 271 L N 1.476 122.814 121.223 0.192 0.000 2.540 271 L HA 0.348 4.686 4.340 -0.003 0.000 0.215 271 L C 1.299 178.240 176.870 0.118 0.000 1.204 271 L CA -0.663 54.300 54.840 0.205 0.000 0.841 271 L CB 0.148 42.332 42.059 0.208 0.000 1.420 271 L HN 0.249 nan 8.230 nan 0.000 0.519 272 R N 0.380 120.970 120.500 0.149 0.000 2.784 272 R HA 0.007 4.345 4.340 -0.003 0.000 0.266 272 R C -0.618 175.757 176.300 0.125 0.000 1.044 272 R CA -0.194 55.972 56.100 0.110 0.000 1.151 272 R CB 0.215 30.583 30.300 0.114 0.000 1.037 272 R HN 0.633 nan 8.270 nan 0.000 0.478 273 D N 0.685 121.122 120.400 0.061 0.000 2.482 273 D HA 0.127 4.765 4.640 -0.003 0.000 0.223 273 D C 0.265 176.621 176.300 0.094 0.000 1.262 273 D CA -0.272 53.755 54.000 0.045 0.000 1.125 273 D CB 0.295 41.111 40.800 0.026 0.000 1.196 273 D HN 0.146 nan 8.370 nan 0.000 0.594 274 K N -1.288 119.141 120.400 0.048 0.000 2.387 274 K HA 0.387 4.705 4.320 -0.003 0.000 0.203 274 K C 0.582 177.247 176.600 0.109 0.000 1.030 274 K CA 0.440 56.785 56.287 0.096 0.000 1.099 274 K CB 1.720 34.232 32.500 0.020 0.000 0.863 274 K HN 0.730 nan 8.250 nan 0.000 0.529 275 G N 1.546 110.282 108.800 -0.107 0.000 2.485 275 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.181 275 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.181 275 G C 1.051 175.782 174.900 -0.282 0.000 0.999 275 G CA 0.163 45.132 45.100 -0.218 0.000 0.721 275 G HN 0.251 nan 8.290 nan 0.000 0.486 276 R N -0.359 119.993 120.500 -0.248 0.000 2.080 276 R HA 0.000 4.339 4.340 -0.003 0.000 0.236 276 R C 1.957 177.942 176.300 -0.525 0.000 1.137 276 R CA 2.376 58.261 56.100 -0.358 0.000 0.943 276 R CB -0.272 29.821 30.300 -0.344 0.000 0.846 276 R HN 0.506 nan 8.270 nan 0.000 0.431 277 Y N -0.979 119.173 120.300 -0.247 0.000 2.498 277 Y HA 0.301 4.849 4.550 -0.003 0.000 0.259 277 Y C 1.525 177.176 175.900 -0.415 0.000 1.086 277 Y CA 0.172 58.124 58.100 -0.247 0.000 1.287 277 Y CB 0.843 39.205 38.460 -0.164 0.000 1.146 277 Y HN 0.451 nan 8.280 nan 0.000 0.523 278 G N 1.215 109.627 108.800 -0.647 0.000 2.591 278 G HA2 -0.398 3.560 3.960 -0.003 0.000 0.298 278 G HA3 -0.398 3.560 3.960 -0.003 0.000 0.298 278 G C 0.631 175.006 174.900 -0.875 0.000 1.195 278 G CA 0.789 44.993 45.100 -1.493 0.000 0.989 278 G HN 0.214 nan 8.290 nan 0.000 0.551 279 F N 0.742 120.545 119.950 -0.244 0.000 2.407 279 F HA 0.242 4.767 4.527 -0.003 0.000 0.299 279 F C 2.076 177.776 175.800 -0.167 0.000 1.097 279 F CA 0.753 58.719 58.000 -0.056 0.000 1.422 279 F CB 0.014 39.009 39.000 -0.009 0.000 1.067 279 F HN 0.149 nan 8.300 nan 0.000 0.539 280 I N 2.068 122.615 120.570 -0.038 0.000 2.664 280 I HA 0.102 4.270 4.170 -0.003 0.000 0.291 280 I C -0.098 175.993 176.117 -0.044 0.000 1.120 280 I CA -0.545 60.688 61.300 -0.111 0.000 1.503 280 I CB -1.294 36.651 38.000 -0.092 0.000 1.506 280 I HN -0.069 nan 8.210 nan 0.000 0.621 281 L N 6.861 128.079 121.223 -0.008 0.000 2.462 281 L HA 0.314 4.652 4.340 -0.003 0.000 0.272 281 L C -1.777 175.111 176.870 0.031 0.000 1.166 281 L CA -0.972 53.870 54.840 0.003 0.000 0.880 281 L CB 0.115 42.246 42.059 0.121 0.000 1.142 281 L HN 0.156 nan 8.230 nan 0.000 0.473 282 P HA -0.005 nan 4.420 nan 0.000 0.269 282 P C -0.032 177.250 177.300 -0.030 0.000 1.209 282 P CA -0.018 62.981 63.100 -0.167 0.000 0.776 282 P CB 0.574 32.022 31.700 -0.421 0.000 0.876 283 E N 1.075 121.264 120.200 -0.019 0.000 2.267 283 E HA -0.156 4.192 4.350 -0.003 0.000 0.197 283 E C 1.773 178.287 176.600 -0.142 0.000 0.998 283 E CA 1.608 57.899 56.400 -0.181 0.000 0.830 283 E CB -0.198 29.397 29.700 -0.175 0.000 0.751 283 E HN 0.553 nan 8.360 nan 0.000 0.491 284 S N 0.286 115.921 115.700 -0.109 0.000 2.507 284 S HA -0.125 4.343 4.470 -0.003 0.000 0.235 284 S C 1.622 176.154 174.600 -0.113 0.000 0.988 284 S CA 0.655 58.796 58.200 -0.098 0.000 0.944 284 S CB 0.059 63.206 63.200 -0.089 0.000 0.762 284 S HN 0.245 nan 8.310 nan 0.000 0.526 285 Q N -0.198 119.532 119.800 -0.117 0.000 2.282 285 Q HA 0.375 4.714 4.340 -0.003 0.000 0.206 285 Q C 1.499 177.434 176.000 -0.108 0.000 0.878 285 Q CA -0.141 55.596 55.803 -0.110 0.000 0.944 285 Q CB -0.015 28.673 28.738 -0.083 0.000 1.100 285 Q HN 0.575 nan 8.270 nan 0.000 0.509 286 I N 1.045 121.543 120.570 -0.121 0.000 2.127 286 I HA -0.349 3.819 4.170 -0.003 0.000 0.241 286 I C 2.721 178.644 176.117 -0.324 0.000 1.075 286 I CA 1.400 62.614 61.300 -0.145 0.000 1.334 286 I CB -0.287 37.612 38.000 -0.169 0.000 1.040 286 I HN 0.318 nan 8.210 nan 0.000 0.405 287 Q N 1.353 120.947 119.800 -0.345 0.000 2.030 287 Q HA -0.265 4.073 4.340 -0.003 0.000 0.204 287 Q C 2.288 178.028 176.000 -0.433 0.000 0.986 287 Q CA 2.509 57.979 55.803 -0.555 0.000 0.843 287 Q CB -0.186 28.481 28.738 -0.118 0.000 0.904 287 Q HN 0.544 nan 8.270 nan 0.000 0.420 288 A N 0.047 122.702 122.820 -0.274 0.000 1.898 288 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 288 A C 2.310 179.861 177.584 -0.055 0.000 1.181 288 A CA 1.992 53.877 52.037 -0.255 0.000 0.620 288 A CB -0.963 17.667 19.000 -0.618 0.000 0.819 288 A HN 0.531 nan 8.150 nan 0.000 0.442 289 T N -0.646 113.848 114.554 -0.100 0.000 2.684 289 T HA -0.205 4.144 4.350 -0.003 0.000 0.267 289 T C 1.925 176.602 174.700 -0.039 0.000 1.036 289 T CA 1.703 63.797 62.100 -0.010 0.000 1.148 289 T CB -0.685 68.196 68.868 0.022 0.000 0.863 289 T HN 0.577 nan 8.240 nan 0.000 0.436 290 C N 1.429 120.604 119.300 -0.207 0.000 2.446 290 C HA 0.002 4.460 4.460 -0.003 0.000 0.277 290 C C 2.865 177.782 174.990 -0.122 0.000 1.275 290 C CA 0.243 59.130 59.018 -0.218 0.000 1.727 290 C CB -0.878 26.285 27.740 -0.960 0.000 2.010 290 C HN 0.525 nan 8.230 nan 0.000 0.486 291 E N 1.124 121.223 120.200 -0.168 0.000 2.051 291 E HA -0.195 4.153 4.350 -0.003 0.000 0.192 291 E C 2.186 178.863 176.600 0.128 0.000 0.991 291 E CA 1.594 58.064 56.400 0.117 0.000 0.799 291 E CB -0.591 29.248 29.700 0.232 0.000 0.748 291 E HN 0.844 nan 8.360 nan 0.000 0.449 292 E N 0.331 120.607 120.200 0.127 0.000 2.106 292 E HA -0.108 4.240 4.350 -0.003 0.000 0.192 292 E C 1.833 178.427 176.600 -0.010 0.000 0.984 292 E CA 1.404 57.831 56.400 0.045 0.000 0.806 292 E CB -0.424 29.337 29.700 0.103 0.000 0.750 292 E HN -0.010 nan 8.360 nan 0.000 0.458 293 T N 1.235 115.774 114.554 -0.025 0.000 2.788 293 T HA -0.099 4.249 4.350 -0.003 0.000 0.268 293 T C 1.834 176.529 174.700 -0.009 0.000 1.044 293 T CA 1.378 63.375 62.100 -0.172 0.000 1.139 293 T CB -0.092 68.444 68.868 -0.553 0.000 0.867 293 T HN 0.123 nan 8.240 nan 0.000 0.454 294 M N 0.941 120.700 119.600 0.265 0.000 2.108 294 M HA -0.012 4.466 4.480 -0.003 0.000 0.261 294 M C 2.272 178.704 176.300 0.219 0.000 1.066 294 M CA 1.387 56.909 55.300 0.371 0.000 1.107 294 M CB -1.354 31.462 32.600 0.360 0.000 1.356 294 M HN 0.288 nan 8.290 nan 0.000 0.406 295 L N -0.637 120.663 121.223 0.129 0.000 2.042 295 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 295 L C 2.668 179.602 176.870 0.107 0.000 1.076 295 L CA 1.336 56.233 54.840 0.094 0.000 0.749 295 L CB -0.991 41.082 42.059 0.023 0.000 0.893 295 L HN 0.278 nan 8.230 nan 0.000 0.432 296 A N 0.113 122.963 122.820 0.049 0.000 1.897 296 A HA -0.133 4.185 4.320 -0.003 0.000 0.215 296 A C 2.164 179.832 177.584 0.139 0.000 1.181 296 A CA 1.114 53.190 52.037 0.065 0.000 0.620 296 A CB -0.384 18.643 19.000 0.045 0.000 0.821 296 A HN 0.256 nan 8.150 nan 0.000 0.443 297 I N 0.143 120.758 120.570 0.075 0.000 2.226 297 I HA -0.214 3.954 4.170 -0.003 0.000 0.245 297 I C 2.178 178.420 176.117 0.208 0.000 1.100 297 I CA 1.601 62.953 61.300 0.086 0.000 1.374 297 I CB -1.234 36.825 38.000 0.099 0.000 1.057 297 I HN 0.370 nan 8.210 nan 0.000 0.413 298 K N -0.165 120.397 120.400 0.271 0.000 2.097 298 K HA -0.219 4.099 4.320 -0.003 0.000 0.205 298 K C 2.232 178.972 176.600 0.234 0.000 1.050 298 K CA 1.308 57.805 56.287 0.349 0.000 0.938 298 K CB -0.384 32.356 32.500 0.401 0.000 0.718 298 K HN 0.240 nan 8.250 nan 0.000 0.442 299 Y N 1.492 121.853 120.300 0.101 0.000 2.145 299 Y HA -0.277 4.271 4.550 -0.003 0.000 0.286 299 Y C 2.050 177.982 175.900 0.054 0.000 1.145 299 Y CA 1.254 59.388 58.100 0.056 0.000 1.148 299 Y CB -0.179 38.276 38.460 -0.008 0.000 0.981 299 Y HN -0.252 nan 8.280 nan 0.000 0.507 300 V N -0.340 119.709 119.914 0.226 0.000 2.343 300 V HA -0.340 3.778 4.120 -0.003 0.000 0.247 300 V C 2.246 178.358 176.094 0.030 0.000 1.051 300 V CA 2.419 64.803 62.300 0.140 0.000 1.036 300 V CB -1.119 30.792 31.823 0.147 0.000 0.654 300 V HN 0.506 nan 8.190 nan 0.000 0.451 301 T N 0.154 114.684 114.554 -0.039 0.000 2.708 301 T HA -0.222 4.126 4.350 -0.003 0.000 0.266 301 T C 1.887 176.351 174.700 -0.393 0.000 1.037 301 T CA 1.897 63.838 62.100 -0.265 0.000 1.146 301 T CB -0.472 68.107 68.868 -0.482 0.000 0.865 301 T HN 0.464 nan 8.240 nan 0.000 0.435 302 N N 0.314 118.839 118.700 -0.292 0.000 2.104 302 N HA -0.136 4.602 4.740 -0.003 0.000 0.190 302 N C 1.569 177.053 175.510 -0.044 0.000 1.024 302 N CA 1.381 54.425 53.050 -0.011 0.000 0.853 302 N CB -0.464 38.095 38.487 0.120 0.000 1.008 302 N HN 0.518 nan 8.380 nan 0.000 0.424 303 Y N 0.411 120.578 120.300 -0.221 0.000 2.114 303 Y HA -0.148 4.400 4.550 -0.003 0.000 0.284 303 Y C 2.218 178.074 175.900 -0.072 0.000 1.143 303 Y CA 1.618 59.640 58.100 -0.130 0.000 1.135 303 Y CB -0.505 37.820 38.460 -0.225 0.000 0.980 303 Y HN -0.079 nan 8.280 nan 0.000 0.499 304 V N 0.580 120.436 119.914 -0.097 0.000 2.332 304 V HA -0.349 3.769 4.120 -0.003 0.000 0.248 304 V C 2.496 178.510 176.094 -0.134 0.000 1.055 304 V CA 2.077 64.239 62.300 -0.230 0.000 1.038 304 V CB -0.833 30.880 31.823 -0.183 0.000 0.651 304 V HN 0.483 nan 8.190 nan 0.000 0.450 305 L N 0.274 121.425 121.223 -0.119 0.000 2.046 305 L HA -0.107 4.232 4.340 -0.003 0.000 0.208 305 L C 2.368 179.194 176.870 -0.075 0.000 1.077 305 L CA 1.798 56.593 54.840 -0.075 0.000 0.747 305 L CB -0.798 41.239 42.059 -0.037 0.000 0.896 305 L HN 0.497 nan 8.230 nan 0.000 0.432 306 G N -2.713 106.022 108.800 -0.109 0.000 2.848 306 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.208 306 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.208 306 G C 0.866 175.511 174.900 -0.425 0.000 1.152 306 G CA 0.014 44.988 45.100 -0.209 0.000 0.789 306 G HN 0.476 nan 8.290 nan 0.000 0.531 307 H N -0.357 118.553 119.070 -0.267 0.000 2.492 307 H HA 0.333 4.887 4.556 -0.003 0.000 0.264 307 H C 0.398 175.683 175.328 -0.072 0.000 1.150 307 H CA -0.359 55.557 56.048 -0.221 0.000 0.962 307 H CB 0.522 30.050 29.762 -0.391 0.000 1.766 307 H HN 0.182 nan 8.280 nan 0.000 0.589 308 L N 0.000 121.220 121.223 -0.004 0.000 2.949 308 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 308 L CA 0.000 54.856 54.840 0.027 0.000 0.813 308 L CB 0.000 42.063 42.059 0.007 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502