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 2pj2_1_C DATA FIRST_RESID 6 DATA SEQUENCE GHSYEKYNNW ETIEAWTKQV TSENPDLISR TAIGTTFLGN NIYLLKVGKP DATA SEQUENCE GPNKPAIFMD cGFHAREWIS HAFcQWFVRE AVLTYGYESH MTEFLNKLDF DATA SEQUENCE YVLPVLNIDG YIYTWTKNRM WRKTRSTNAG TTcIGTDPNR NFDAGWcTTG DATA SEQUENCE ASTDPcDETY cGSAAESEKE TKALADFIRN NSSIKAYLTI HSYSQMILYP DATA SEQUENCE YSYDYKLPEN NAELNNLAKA AVKELATLYG TKYTYGPGAT TIYPAAGGSD DATA SEQUENCE DWAYDQGIKY SFTFELRDKG RYGFILPESQ IQATCEETML AIKYVTNYVL DATA SEQUENCE GHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.899 174.900 -0.002 0.000 0.946 6 G CA 0.000 45.103 45.100 0.004 0.000 0.502 7 H N 0.418 119.437 119.070 -0.085 0.000 2.582 7 H HA 0.679 5.235 4.556 -0.000 0.000 0.345 7 H C -0.725 174.496 175.328 -0.177 0.000 1.104 7 H CA 0.693 56.647 56.048 -0.157 0.000 1.390 7 H CB 1.702 31.362 29.762 -0.171 0.000 1.461 7 H HN 0.503 nan 8.280 nan 0.000 0.551 8 S N 3.603 118.809 115.700 -0.823 0.000 2.541 8 S HA 0.221 4.691 4.470 -0.000 0.000 0.280 8 S C -0.322 173.844 174.600 -0.724 0.000 1.112 8 S CA -0.661 57.212 58.200 -0.546 0.000 0.925 8 S CB 0.745 63.813 63.200 -0.220 0.000 1.067 8 S HN 0.598 nan 8.310 nan 0.000 0.479 9 Y N 1.902 122.075 120.300 -0.211 0.000 2.544 9 Y HA 0.264 4.814 4.550 -0.000 0.000 0.286 9 Y C 1.513 177.493 175.900 0.133 0.000 1.141 9 Y CA 0.428 58.521 58.100 -0.012 0.000 1.299 9 Y CB 0.334 38.829 38.460 0.058 0.000 1.030 9 Y HN 0.688 nan 8.280 nan 0.000 0.543 10 E N -0.188 120.098 120.200 0.144 0.000 2.651 10 E HA 0.197 4.547 4.350 -0.000 0.000 0.208 10 E C -0.368 176.172 176.600 -0.100 0.000 0.997 10 E CA 0.003 56.441 56.400 0.064 0.000 1.020 10 E CB 0.468 30.232 29.700 0.108 0.000 1.052 10 E HN 0.225 nan 8.360 nan 0.000 0.465 11 K N 0.234 120.535 120.400 -0.165 0.000 2.512 11 K HA 0.369 4.689 4.320 -0.000 0.000 0.263 11 K C -1.320 175.161 176.600 -0.199 0.000 0.966 11 K CA -0.972 55.189 56.287 -0.210 0.000 0.851 11 K CB 1.542 33.992 32.500 -0.083 0.000 1.395 11 K HN -0.099 nan 8.250 nan 0.000 0.440 12 Y N 1.303 121.700 120.300 0.161 0.000 2.402 12 Y HA 0.140 4.690 4.550 -0.000 0.000 0.333 12 Y C 0.433 176.499 175.900 0.277 0.000 1.076 12 Y CA -0.361 57.875 58.100 0.228 0.000 1.299 12 Y CB 0.314 38.968 38.460 0.323 0.000 1.197 12 Y HN 0.279 nan 8.280 nan 0.000 0.517 13 N N 3.498 122.343 118.700 0.243 0.000 2.430 13 N HA 0.120 4.859 4.740 -0.000 0.000 0.292 13 N C -0.455 174.870 175.510 -0.309 0.000 1.051 13 N CA -0.671 52.360 53.050 -0.031 0.000 0.917 13 N CB 1.231 39.655 38.487 -0.106 0.000 1.164 13 N HN 0.665 nan 8.380 nan 0.000 0.484 14 N N 0.612 118.725 118.700 -0.979 0.000 2.317 14 N HA -0.042 4.698 4.740 -0.000 0.000 0.245 14 N C 1.048 176.317 175.510 -0.400 0.000 1.294 14 N CA -0.517 51.664 53.050 -1.448 0.000 0.924 14 N CB 0.957 38.502 38.487 -1.569 0.000 1.186 14 N HN 0.680 nan 8.380 nan 0.000 0.495 15 W N 0.354 121.428 121.300 -0.376 0.000 2.358 15 W HA -0.195 4.464 4.660 -0.000 0.000 0.303 15 W C 1.438 177.931 176.519 -0.043 0.000 1.208 15 W CA 1.700 59.026 57.345 -0.032 0.000 1.274 15 W CB 0.062 29.563 29.460 0.069 0.000 1.138 15 W HN 0.816 nan 8.180 nan 0.000 0.515 16 E N -0.313 119.747 120.200 -0.234 0.000 2.118 16 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 16 E C 1.950 178.362 176.600 -0.312 0.000 0.992 16 E CA 2.299 58.519 56.400 -0.300 0.000 0.804 16 E CB -0.259 29.352 29.700 -0.149 0.000 0.741 16 E HN 0.075 nan 8.360 nan 0.000 0.458 17 T N 0.868 115.272 114.554 -0.251 0.000 2.812 17 T HA -0.061 4.289 4.350 -0.000 0.000 0.264 17 T C 1.878 176.501 174.700 -0.127 0.000 1.042 17 T CA 1.138 63.142 62.100 -0.159 0.000 1.140 17 T CB -0.112 68.679 68.868 -0.128 0.000 0.870 17 T HN 0.185 nan 8.240 nan 0.000 0.445 18 I N 0.958 121.419 120.570 -0.181 0.000 2.179 18 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 18 I C 2.744 178.704 176.117 -0.263 0.000 1.088 18 I CA 1.356 62.582 61.300 -0.123 0.000 1.357 18 I CB -0.387 37.596 38.000 -0.028 0.000 1.051 18 I HN 0.339 nan 8.210 nan 0.000 0.409 19 E N 1.405 121.144 120.200 -0.769 0.000 2.058 19 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 19 E C 2.273 178.610 176.600 -0.439 0.000 0.997 19 E CA 1.603 57.542 56.400 -0.769 0.000 0.801 19 E CB -0.053 29.085 29.700 -0.936 0.000 0.746 19 E HN 0.483 nan 8.360 nan 0.000 0.450 20 A N 0.624 123.254 122.820 -0.315 0.000 1.902 20 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 20 A C 1.877 179.348 177.584 -0.188 0.000 1.181 20 A CA 1.485 53.390 52.037 -0.220 0.000 0.623 20 A CB -1.258 17.651 19.000 -0.152 0.000 0.818 20 A HN 0.704 nan 8.150 nan 0.000 0.443 21 W N 1.876 122.968 121.300 -0.347 0.000 2.335 21 W HA -0.289 4.370 4.660 -0.000 0.000 0.311 21 W C 2.572 178.893 176.519 -0.331 0.000 1.213 21 W CA 3.438 60.541 57.345 -0.402 0.000 1.274 21 W CB -0.731 28.382 29.460 -0.578 0.000 1.148 21 W HN 0.432 nan 8.180 nan 0.000 0.498 22 T N -0.890 113.456 114.554 -0.345 0.000 2.759 22 T HA -0.272 4.078 4.350 -0.000 0.000 0.269 22 T C 1.606 175.976 174.700 -0.550 0.000 1.042 22 T CA 1.982 63.738 62.100 -0.574 0.000 1.140 22 T CB -0.535 68.132 68.868 -0.335 0.000 0.864 22 T HN 0.281 nan 8.240 nan 0.000 0.455 23 K N 0.834 120.962 120.400 -0.453 0.000 2.001 23 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 23 K C 2.788 179.194 176.600 -0.324 0.000 1.048 23 K CA 1.487 57.562 56.287 -0.353 0.000 0.932 23 K CB -0.247 32.080 32.500 -0.288 0.000 0.715 23 K HN 0.284 nan 8.250 nan 0.000 0.437 24 Q N 0.588 120.186 119.800 -0.338 0.000 2.050 24 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 24 Q C 2.122 177.913 176.000 -0.349 0.000 0.980 24 Q CA 1.209 56.840 55.803 -0.286 0.000 0.840 24 Q CB -0.293 28.305 28.738 -0.232 0.000 0.898 24 Q HN 0.129 nan 8.270 nan 0.000 0.424 25 V N -0.099 119.466 119.914 -0.582 0.000 2.594 25 V HA -0.250 3.870 4.120 -0.000 0.000 0.253 25 V C 1.605 177.461 176.094 -0.397 0.000 1.069 25 V CA 2.211 64.170 62.300 -0.567 0.000 1.082 25 V CB -0.363 30.837 31.823 -1.038 0.000 0.680 25 V HN 0.498 nan 8.190 nan 0.000 0.469 26 T N 0.031 114.353 114.554 -0.387 0.000 2.770 26 T HA -0.132 4.218 4.350 -0.000 0.000 0.263 26 T C 2.044 176.636 174.700 -0.181 0.000 1.039 26 T CA 1.765 63.712 62.100 -0.256 0.000 1.142 26 T CB -0.344 68.385 68.868 -0.231 0.000 0.868 26 T HN 0.777 nan 8.240 nan 0.000 0.435 27 S N 1.894 117.488 115.700 -0.176 0.000 2.399 27 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 27 S C 1.814 176.349 174.600 -0.109 0.000 1.022 27 S CA 1.088 59.213 58.200 -0.125 0.000 0.983 27 S CB -0.456 62.674 63.200 -0.117 0.000 0.803 27 S HN 0.582 nan 8.310 nan 0.000 0.480 28 E N 1.504 121.627 120.200 -0.128 0.000 2.216 28 E HA 0.067 4.417 4.350 -0.000 0.000 0.192 28 E C 0.047 176.597 176.600 -0.085 0.000 0.988 28 E CA 0.508 56.849 56.400 -0.098 0.000 0.834 28 E CB -0.059 29.579 29.700 -0.103 0.000 0.772 28 E HN 0.584 nan 8.360 nan 0.000 0.479 29 N N 1.030 119.667 118.700 -0.105 0.000 2.844 29 N HA 0.125 4.864 4.740 -0.000 0.000 0.268 29 N C -2.342 173.115 175.510 -0.089 0.000 1.574 29 N CA -0.955 52.042 53.050 -0.089 0.000 0.838 29 N CB 1.479 39.905 38.487 -0.102 0.000 1.177 29 N HN -0.009 nan 8.380 nan 0.000 0.495 30 P HA -0.027 nan 4.420 nan 0.000 0.221 30 P C 0.251 177.518 177.300 -0.056 0.000 1.150 30 P CA 1.216 64.279 63.100 -0.060 0.000 0.800 30 P CB 0.420 32.092 31.700 -0.046 0.000 0.787 31 D N -2.196 118.169 120.400 -0.058 0.000 2.358 31 D HA 0.129 4.769 4.640 -0.000 0.000 0.224 31 D C 0.894 177.131 176.300 -0.106 0.000 1.123 31 D CA 0.225 54.189 54.000 -0.061 0.000 0.833 31 D CB 0.073 40.851 40.800 -0.038 0.000 0.946 31 D HN -0.024 nan 8.370 nan 0.000 0.505 32 L N -0.566 120.586 121.223 -0.119 0.000 3.316 32 L HA 0.414 4.754 4.340 -0.000 0.000 0.300 32 L C -0.770 176.028 176.870 -0.119 0.000 1.128 32 L CA 0.361 55.100 54.840 -0.168 0.000 1.111 32 L CB 0.942 42.875 42.059 -0.210 0.000 1.687 32 L HN -0.151 nan 8.230 nan 0.000 0.594 33 I N -0.344 120.167 120.570 -0.098 0.000 2.466 33 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 33 I C -0.577 175.502 176.117 -0.062 0.000 1.026 33 I CA -0.274 60.975 61.300 -0.085 0.000 1.078 33 I CB 1.998 39.922 38.000 -0.128 0.000 1.249 33 I HN -0.136 nan 8.210 nan 0.000 0.429 34 S N 5.790 121.476 115.700 -0.023 0.000 2.532 34 S HA 0.607 5.076 4.470 -0.000 0.000 0.301 34 S C -0.557 174.062 174.600 0.033 0.000 1.083 34 S CA -0.806 57.400 58.200 0.010 0.000 1.025 34 S CB 2.366 65.597 63.200 0.051 0.000 1.056 34 S HN 0.564 nan 8.310 nan 0.000 0.494 35 R N 1.655 122.176 120.500 0.035 0.000 2.513 35 R HA 0.593 4.933 4.340 -0.000 0.000 0.301 35 R C -0.906 175.470 176.300 0.126 0.000 0.968 35 R CA -0.298 55.837 56.100 0.057 0.000 0.872 35 R CB 1.188 31.468 30.300 -0.033 0.000 1.177 35 R HN 0.893 nan 8.270 nan 0.000 0.444 36 T N 0.036 114.700 114.554 0.185 0.000 2.831 36 T HA 0.811 5.161 4.350 -0.000 0.000 0.287 36 T C -0.809 174.028 174.700 0.229 0.000 1.070 36 T CA -0.889 61.329 62.100 0.197 0.000 1.010 36 T CB 1.891 70.866 68.868 0.178 0.000 1.264 36 T HN 0.566 nan 8.240 nan 0.000 0.532 37 A N 0.779 123.678 122.820 0.131 0.000 2.343 37 A HA 0.694 5.014 4.320 -0.000 0.000 0.316 37 A C 0.805 178.397 177.584 0.013 0.000 1.104 37 A CA -1.112 50.921 52.037 -0.007 0.000 0.768 37 A CB 0.322 19.221 19.000 -0.168 0.000 1.213 37 A HN 1.170 nan 8.150 nan 0.000 0.456 38 I N -0.047 120.519 120.570 -0.006 0.000 3.793 38 I HA 0.571 4.741 4.170 -0.000 0.000 0.315 38 I C 0.607 176.739 176.117 0.026 0.000 1.275 38 I CA 0.437 61.760 61.300 0.040 0.000 1.214 38 I CB 0.048 38.048 38.000 -0.001 0.000 1.018 38 I HN 0.761 nan 8.210 nan 0.000 0.439 39 G N 0.964 109.750 108.800 -0.023 0.000 2.333 39 G HA2 0.343 4.303 3.960 -0.000 0.000 0.288 39 G HA3 0.343 4.303 3.960 -0.000 0.000 0.288 39 G C -0.933 173.927 174.900 -0.067 0.000 1.286 39 G CA -0.079 45.002 45.100 -0.032 0.000 0.865 39 G HN 0.318 nan 8.290 nan 0.000 0.506 40 T N -2.077 112.442 114.554 -0.058 0.000 2.916 40 T HA 0.784 5.134 4.350 -0.000 0.000 0.292 40 T C 0.622 175.290 174.700 -0.053 0.000 1.055 40 T CA 0.465 62.525 62.100 -0.066 0.000 1.009 40 T CB 1.494 70.327 68.868 -0.059 0.000 1.118 40 T HN 1.635 nan 8.240 nan 0.000 0.497 41 T N -0.352 114.172 114.554 -0.050 0.000 2.770 41 T HA 0.344 4.694 4.350 -0.000 0.000 0.281 41 T C 0.931 175.645 174.700 0.023 0.000 0.981 41 T CA -0.727 61.365 62.100 -0.013 0.000 0.955 41 T CB 0.188 69.040 68.868 -0.026 0.000 1.060 41 T HN 0.544 nan 8.240 nan 0.000 0.531 42 F N 0.338 120.258 119.950 -0.050 0.000 2.202 42 F HA 0.055 4.581 4.527 -0.000 0.000 0.301 42 F C 1.694 177.476 175.800 -0.030 0.000 1.082 42 F CA 1.384 59.362 58.000 -0.036 0.000 1.313 42 F CB -0.385 38.598 39.000 -0.029 0.000 1.024 42 F HN 0.404 nan 8.300 nan 0.000 0.495 43 L N -0.537 120.677 121.223 -0.014 0.000 2.592 43 L HA 0.277 4.617 4.340 -0.000 0.000 0.227 43 L C 1.571 178.390 176.870 -0.085 0.000 1.127 43 L CA 0.586 55.381 54.840 -0.076 0.000 0.884 43 L CB -0.544 41.551 42.059 0.059 0.000 1.065 43 L HN 0.398 nan 8.230 nan 0.000 0.457 44 G N -0.117 108.632 108.800 -0.085 0.000 2.141 44 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.231 44 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.231 44 G C 0.021 174.912 174.900 -0.015 0.000 0.984 44 G CA -0.438 44.625 45.100 -0.062 0.000 0.660 44 G HN 0.344 nan 8.290 nan 0.000 0.525 45 N N 0.707 119.405 118.700 -0.004 0.000 2.529 45 N HA 0.193 4.933 4.740 -0.000 0.000 0.278 45 N C 0.116 175.617 175.510 -0.014 0.000 1.146 45 N CA -0.157 52.919 53.050 0.044 0.000 0.980 45 N CB 0.436 38.938 38.487 0.026 0.000 1.124 45 N HN 0.476 nan 8.380 nan 0.000 0.458 46 N N 1.028 119.719 118.700 -0.015 0.000 2.497 46 N HA 0.155 4.895 4.740 -0.000 0.000 0.268 46 N C -0.128 175.193 175.510 -0.314 0.000 1.171 46 N CA -0.113 52.774 53.050 -0.272 0.000 0.948 46 N CB 1.021 39.141 38.487 -0.611 0.000 1.069 46 N HN 0.376 nan 8.380 nan 0.000 0.460 47 I N 3.908 124.325 120.570 -0.255 0.000 2.241 47 I HA 0.088 4.258 4.170 -0.000 0.000 0.294 47 I C -0.385 175.679 176.117 -0.088 0.000 1.145 47 I CA -0.354 60.874 61.300 -0.119 0.000 1.261 47 I CB -0.543 37.412 38.000 -0.074 0.000 1.475 47 I HN 0.391 nan 8.210 nan 0.000 0.533 48 Y N 5.448 125.878 120.300 0.217 0.000 2.397 48 Y HA 0.342 4.892 4.550 -0.000 0.000 0.335 48 Y C 0.062 176.034 175.900 0.120 0.000 1.213 48 Y CA -0.262 57.938 58.100 0.167 0.000 1.391 48 Y CB 0.665 39.240 38.460 0.192 0.000 1.293 48 Y HN 0.393 nan 8.280 nan 0.000 0.557 49 L N 3.839 125.212 121.223 0.249 0.000 2.410 49 L HA 0.576 4.916 4.340 -0.000 0.000 0.270 49 L C -1.724 175.239 176.870 0.156 0.000 0.983 49 L CA -0.512 54.410 54.840 0.136 0.000 0.822 49 L CB 1.306 43.367 42.059 0.002 0.000 1.285 49 L HN 0.526 nan 8.230 nan 0.000 0.409 50 L N 4.594 125.897 121.223 0.132 0.000 2.295 50 L HA 0.544 4.884 4.340 -0.000 0.000 0.285 50 L C -0.196 176.754 176.870 0.134 0.000 1.035 50 L CA -0.557 54.342 54.840 0.098 0.000 0.806 50 L CB 1.502 43.588 42.059 0.045 0.000 1.214 50 L HN 0.586 nan 8.230 nan 0.000 0.426 51 K N 3.421 123.886 120.400 0.108 0.000 2.404 51 K HA 0.466 4.785 4.320 -0.000 0.000 0.257 51 K C -1.387 175.205 176.600 -0.013 0.000 1.026 51 K CA -0.490 55.819 56.287 0.036 0.000 0.951 51 K CB 1.233 33.787 32.500 0.089 0.000 1.203 51 K HN 0.368 nan 8.250 nan 0.000 0.446 52 V N 3.148 123.076 119.914 0.023 0.000 2.394 52 V HA 0.756 4.876 4.120 -0.000 0.000 0.282 52 V C 0.436 176.557 176.094 0.046 0.000 1.031 52 V CA -0.216 62.115 62.300 0.050 0.000 0.881 52 V CB 1.014 32.924 31.823 0.146 0.000 0.982 52 V HN 0.995 nan 8.190 nan 0.000 0.451 53 G N 3.732 112.503 108.800 -0.049 0.000 2.347 53 G HA2 0.337 4.297 3.960 -0.000 0.000 0.303 53 G HA3 0.337 4.297 3.960 -0.000 0.000 0.303 53 G C -1.510 173.296 174.900 -0.157 0.000 1.481 53 G CA -1.092 43.960 45.100 -0.080 0.000 0.914 53 G HN 0.633 nan 8.290 nan 0.000 0.638 54 K N 1.419 121.709 120.400 -0.183 0.000 2.349 54 K HA 0.538 4.858 4.320 -0.000 0.000 0.289 54 K C -2.120 174.446 176.600 -0.057 0.000 1.064 54 K CA -1.514 54.686 56.287 -0.144 0.000 0.947 54 K CB 0.524 32.976 32.500 -0.080 0.000 1.007 54 K HN 0.210 nan 8.250 nan 0.000 0.478 55 P HA 0.144 nan 4.420 nan 0.000 0.265 55 P C -0.520 176.778 177.300 -0.002 0.000 1.193 55 P CA -0.023 63.066 63.100 -0.018 0.000 0.765 55 P CB 1.049 32.741 31.700 -0.013 0.000 0.823 56 G N 2.608 111.412 108.800 0.007 0.000 2.506 56 G HA2 0.513 4.473 3.960 -0.000 0.000 0.292 56 G HA3 0.513 4.473 3.960 -0.000 0.000 0.292 56 G C -3.234 171.677 174.900 0.018 0.000 1.425 56 G CA -0.878 44.230 45.100 0.013 0.000 0.788 56 G HN 0.335 nan 8.290 nan 0.000 0.490 57 P HA 0.265 nan 4.420 nan 0.000 0.280 57 P C -0.361 176.951 177.300 0.021 0.000 1.244 57 P CA -0.234 62.878 63.100 0.020 0.000 0.784 57 P CB 0.695 32.404 31.700 0.015 0.000 0.913 58 N N 0.335 119.051 118.700 0.026 0.000 2.740 58 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 58 N C -0.506 175.020 175.510 0.027 0.000 1.062 58 N CA 0.926 53.992 53.050 0.026 0.000 0.704 58 N CB -1.212 37.285 38.487 0.018 0.000 0.968 58 N HN 0.600 nan 8.380 nan 0.000 0.547 59 K N 0.816 121.236 120.400 0.034 0.000 2.234 59 K HA 0.336 4.656 4.320 -0.000 0.000 0.282 59 K C -2.107 174.516 176.600 0.038 0.000 1.039 59 K CA -1.257 55.045 56.287 0.025 0.000 0.928 59 K CB 0.799 33.307 32.500 0.012 0.000 1.039 59 K HN -0.030 nan 8.250 nan 0.000 0.470 60 P HA 0.092 nan 4.420 nan 0.000 0.272 60 P C -1.266 176.044 177.300 0.018 0.000 1.230 60 P CA -0.339 62.781 63.100 0.033 0.000 0.788 60 P CB 0.896 32.602 31.700 0.011 0.000 0.949 61 A N 1.618 124.483 122.820 0.075 0.000 2.469 61 A HA 0.759 5.079 4.320 -0.000 0.000 0.299 61 A C -0.962 176.674 177.584 0.086 0.000 1.098 61 A CA -0.730 51.348 52.037 0.068 0.000 0.737 61 A CB 0.981 20.180 19.000 0.331 0.000 1.312 61 A HN 0.432 nan 8.150 nan 0.000 0.414 62 I N 0.705 121.258 120.570 -0.029 0.000 2.493 62 I HA 0.414 4.584 4.170 -0.000 0.000 0.298 62 I C -1.142 175.192 176.117 0.362 0.000 0.998 62 I CA -0.391 60.980 61.300 0.119 0.000 1.137 62 I CB 1.839 39.790 38.000 -0.082 0.000 1.310 62 I HN 0.678 nan 8.210 nan 0.000 0.445 63 F N 7.217 127.367 119.950 0.333 0.000 2.444 63 F HA 0.627 5.154 4.527 -0.000 0.000 0.342 63 F C -0.448 175.485 175.800 0.221 0.000 1.121 63 F CA -0.556 57.680 58.000 0.393 0.000 0.997 63 F CB 1.410 40.712 39.000 0.504 0.000 1.130 63 F HN 0.349 nan 8.300 nan 0.000 0.454 64 M N 6.657 126.099 119.600 -0.264 0.000 2.263 64 M HA 0.337 4.817 4.480 -0.000 0.000 0.295 64 M C -2.014 174.100 176.300 -0.310 0.000 1.028 64 M CA -0.480 54.694 55.300 -0.209 0.000 0.921 64 M CB 1.536 34.009 32.600 -0.211 0.000 1.601 64 M HN 0.719 nan 8.290 nan 0.000 0.440 65 D N 3.145 123.520 120.400 -0.041 0.000 2.374 65 D HA 0.735 5.375 4.640 -0.000 0.000 0.239 65 D C -1.254 175.103 176.300 0.095 0.000 0.991 65 D CA -0.491 53.567 54.000 0.097 0.000 0.960 65 D CB 1.850 42.918 40.800 0.447 0.000 1.284 65 D HN 0.613 nan 8.370 nan 0.000 0.512 66 c N -0.783 117.862 118.600 0.074 0.000 3.154 66 c HA 0.874 5.444 4.570 -0.000 0.000 0.312 66 c C 1.062 175.061 174.090 -0.152 0.000 1.349 66 c CA 0.018 56.339 56.329 -0.013 0.000 1.518 66 c CB 0.922 43.425 42.510 -0.012 0.000 1.934 66 c HN 1.124 nan 8.230 nan 0.000 0.462 67 G N 0.344 108.906 108.800 -0.397 0.000 2.160 67 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.251 67 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.251 67 G C 0.404 175.218 174.900 -0.143 0.000 1.008 67 G CA 0.529 45.222 45.100 -0.679 0.000 0.724 67 G HN 0.667 nan 8.290 nan 0.000 0.514 68 F N 0.478 120.257 119.950 -0.285 0.000 2.087 68 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 68 F C 1.893 177.565 175.800 -0.213 0.000 1.100 68 F CA 2.132 59.968 58.000 -0.273 0.000 1.226 68 F CB -0.097 38.619 39.000 -0.472 0.000 0.983 68 F HN 0.465 nan 8.300 nan 0.000 0.479 69 H N -1.953 117.226 119.070 0.181 0.000 2.481 69 H HA 0.462 5.017 4.556 -0.000 0.000 0.333 69 H C 0.849 176.351 175.328 0.290 0.000 1.066 69 H CA -0.270 55.893 56.048 0.192 0.000 1.209 69 H CB 1.614 31.470 29.762 0.156 0.000 1.445 69 H HN 0.077 nan 8.280 nan 0.000 0.488 70 A N 3.824 126.921 122.820 0.462 0.000 1.902 70 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 70 A C 2.166 180.145 177.584 0.658 0.000 1.181 70 A CA 1.521 53.925 52.037 0.610 0.000 0.623 70 A CB -0.310 19.064 19.000 0.624 0.000 0.818 70 A HN 0.863 nan 8.150 nan 0.000 0.443 71 R N 0.243 120.940 120.500 0.328 0.000 2.307 71 R HA 0.028 4.368 4.340 -0.000 0.000 0.199 71 R C -0.267 176.121 176.300 0.146 0.000 1.000 71 R CA 0.910 57.061 56.100 0.085 0.000 1.023 71 R CB -0.353 29.768 30.300 -0.299 0.000 0.908 71 R HN 0.506 nan 8.270 nan 0.000 0.473 72 E N 1.083 121.527 120.200 0.408 0.000 2.261 72 E HA -0.015 4.335 4.350 -0.000 0.000 0.308 72 E C -0.222 176.787 176.600 0.682 0.000 1.400 72 E CA -0.515 56.195 56.400 0.516 0.000 1.542 72 E CB -0.021 29.962 29.700 0.471 0.000 1.369 72 E HN 0.340 nan 8.360 nan 0.000 0.493 73 W N 0.389 121.816 121.300 0.211 0.000 2.350 73 W HA -0.179 4.481 4.660 -0.000 0.000 0.289 73 W C 1.841 178.559 176.519 0.331 0.000 1.215 73 W CA 0.217 57.610 57.345 0.080 0.000 1.236 73 W CB -0.528 28.618 29.460 -0.523 0.000 1.130 73 W HN 0.414 nan 8.180 nan 0.000 0.541 74 I N -0.052 120.866 120.570 0.579 0.000 2.454 74 I HA -0.245 3.925 4.170 -0.000 0.000 0.254 74 I C 2.609 179.032 176.117 0.510 0.000 1.156 74 I CA 1.744 63.398 61.300 0.590 0.000 1.433 74 I CB -0.914 37.353 38.000 0.446 0.000 1.082 74 I HN -0.126 nan 8.210 nan 0.000 0.432 75 S N 0.127 116.123 115.700 0.493 0.000 2.354 75 S HA -0.289 4.181 4.470 -0.000 0.000 0.219 75 S C 2.109 176.913 174.600 0.340 0.000 1.035 75 S CA 1.964 60.384 58.200 0.365 0.000 1.037 75 S CB -0.509 62.828 63.200 0.229 0.000 0.956 75 S HN 0.666 nan 8.310 nan 0.000 0.428 76 H N 1.482 120.675 119.070 0.205 0.000 2.321 76 H HA -0.018 4.538 4.556 -0.000 0.000 0.295 76 H C 2.408 177.830 175.328 0.157 0.000 1.102 76 H CA 1.637 57.741 56.048 0.093 0.000 1.266 76 H CB -0.972 28.721 29.762 -0.115 0.000 1.363 76 H HN 0.499 nan 8.280 nan 0.000 0.492 77 A N 0.335 123.411 122.820 0.427 0.000 1.978 77 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 77 A C 2.193 179.976 177.584 0.331 0.000 1.170 77 A CA 1.537 53.782 52.037 0.347 0.000 0.636 77 A CB -0.930 18.319 19.000 0.414 0.000 0.810 77 A HN 0.433 nan 8.150 nan 0.000 0.448 78 F N 0.003 120.101 119.950 0.247 0.000 2.163 78 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 78 F C 2.415 178.378 175.800 0.271 0.000 1.094 78 F CA 1.227 59.370 58.000 0.239 0.000 1.290 78 F CB -0.729 38.362 39.000 0.153 0.000 1.017 78 F HN 0.277 nan 8.300 nan 0.000 0.483 79 c N 0.558 119.171 118.600 0.021 0.000 2.413 79 c HA -0.216 4.354 4.570 -0.000 0.000 0.277 79 c C 2.762 176.878 174.090 0.043 0.000 1.265 79 c CA 1.497 57.806 56.329 -0.034 0.000 1.752 79 c CB -1.242 41.313 42.510 0.075 0.000 1.998 79 c HN 0.569 nan 8.230 nan 0.000 0.489 80 Q N -1.313 118.494 119.800 0.012 0.000 2.079 80 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 80 Q C 2.264 178.397 176.000 0.221 0.000 0.974 80 Q CA 1.512 57.261 55.803 -0.091 0.000 0.840 80 Q CB -0.280 28.211 28.738 -0.412 0.000 0.898 80 Q HN 0.838 nan 8.270 nan 0.000 0.430 81 W N 0.520 121.819 121.300 -0.002 0.000 2.338 81 W HA -0.250 4.410 4.660 -0.000 0.000 0.304 81 W C 1.829 178.231 176.519 -0.196 0.000 1.212 81 W CA 1.282 58.582 57.345 -0.075 0.000 1.264 81 W CB -0.417 29.003 29.460 -0.066 0.000 1.142 81 W HN 0.173 nan 8.180 nan 0.000 0.512 82 F N 1.066 120.842 119.950 -0.290 0.000 2.102 82 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 82 F C 2.238 177.910 175.800 -0.212 0.000 1.105 82 F CA 2.589 60.382 58.000 -0.346 0.000 1.239 82 F CB -0.871 37.792 39.000 -0.562 0.000 0.991 82 F HN -0.318 nan 8.300 nan 0.000 0.474 83 V N 1.370 121.301 119.914 0.028 0.000 2.332 83 V HA -0.321 3.798 4.120 -0.000 0.000 0.248 83 V C 2.692 178.703 176.094 -0.137 0.000 1.055 83 V CA 2.272 64.586 62.300 0.024 0.000 1.038 83 V CB -0.837 31.196 31.823 0.350 0.000 0.651 83 V HN 0.352 nan 8.190 nan 0.000 0.450 84 R N -0.102 120.301 120.500 -0.162 0.000 2.066 84 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 84 R C 2.304 178.334 176.300 -0.449 0.000 1.131 84 R CA 1.539 57.421 56.100 -0.363 0.000 0.955 84 R CB -0.278 29.488 30.300 -0.890 0.000 0.851 84 R HN 0.511 nan 8.270 nan 0.000 0.432 85 E N 0.388 120.261 120.200 -0.545 0.000 2.077 85 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 85 E C 1.866 178.260 176.600 -0.343 0.000 0.989 85 E CA 1.313 57.452 56.400 -0.434 0.000 0.800 85 E CB -0.281 29.200 29.700 -0.365 0.000 0.746 85 E HN 0.399 nan 8.360 nan 0.000 0.452 86 A N 1.210 123.745 122.820 -0.474 0.000 1.902 86 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 86 A C 2.532 180.036 177.584 -0.133 0.000 1.181 86 A CA 1.962 53.782 52.037 -0.361 0.000 0.623 86 A CB -0.693 17.976 19.000 -0.551 0.000 0.818 86 A HN 0.219 nan 8.150 nan 0.000 0.443 87 V N -2.716 117.112 119.914 -0.144 0.000 2.719 87 V HA 0.014 4.134 4.120 -0.000 0.000 0.252 87 V C 1.978 178.080 176.094 0.014 0.000 1.065 87 V CA 1.523 63.788 62.300 -0.057 0.000 1.086 87 V CB -0.659 31.112 31.823 -0.086 0.000 0.700 87 V HN 0.425 nan 8.190 nan 0.000 0.467 88 L N 1.236 122.425 121.223 -0.057 0.000 2.477 88 L HA 0.087 4.427 4.340 -0.000 0.000 0.220 88 L C 2.532 179.403 176.870 0.002 0.000 1.106 88 L CA 1.324 56.133 54.840 -0.051 0.000 0.851 88 L CB -0.433 41.520 42.059 -0.177 0.000 0.994 88 L HN 0.601 nan 8.230 nan 0.000 0.462 89 T N -4.530 110.044 114.554 0.034 0.000 3.022 89 T HA -0.054 4.296 4.350 -0.000 0.000 0.250 89 T C 0.601 175.417 174.700 0.192 0.000 1.060 89 T CA -0.207 61.950 62.100 0.096 0.000 1.013 89 T CB -0.327 68.544 68.868 0.006 0.000 0.982 89 T HN 0.097 nan 8.240 nan 0.000 0.508 90 Y N 2.701 123.043 120.300 0.070 0.000 2.605 90 Y HA 0.402 4.952 4.550 -0.000 0.000 0.336 90 Y C 1.384 177.270 175.900 -0.024 0.000 1.111 90 Y CA 0.588 58.700 58.100 0.019 0.000 1.422 90 Y CB -0.255 38.204 38.460 -0.002 0.000 1.193 90 Y HN 0.421 nan 8.280 nan 0.000 0.526 91 G N 3.856 112.202 108.800 -0.757 0.000 2.194 91 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.236 91 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.236 91 G C 0.345 174.860 174.900 -0.642 0.000 0.987 91 G CA 0.541 45.190 45.100 -0.753 0.000 0.635 91 G HN 0.685 nan 8.290 nan 0.000 0.520 92 Y N 0.170 120.350 120.300 -0.201 0.000 2.539 92 Y HA 0.427 4.977 4.550 -0.000 0.000 0.284 92 Y C 1.418 177.242 175.900 -0.125 0.000 1.134 92 Y CA 0.595 58.615 58.100 -0.133 0.000 1.251 92 Y CB 0.526 38.930 38.460 -0.093 0.000 1.260 92 Y HN 0.262 nan 8.280 nan 0.000 0.528 93 E N 1.238 121.454 120.200 0.027 0.000 2.156 93 E HA 0.138 4.488 4.350 -0.000 0.000 0.279 93 E C 0.731 177.258 176.600 -0.121 0.000 0.965 93 E CA 0.328 56.713 56.400 -0.025 0.000 0.789 93 E CB 1.617 31.320 29.700 0.005 0.000 1.098 93 E HN 0.322 nan 8.360 nan 0.000 0.397 94 S N 4.800 120.406 115.700 -0.157 0.000 2.374 94 S HA -0.239 4.231 4.470 -0.000 0.000 0.227 94 S C 1.540 175.917 174.600 -0.371 0.000 1.037 94 S CA 1.153 59.191 58.200 -0.270 0.000 1.024 94 S CB -0.426 62.578 63.200 -0.326 0.000 0.861 94 S HN 0.654 nan 8.310 nan 0.000 0.456 95 H N 0.295 119.180 119.070 -0.308 0.000 2.307 95 H HA 0.093 4.649 4.556 -0.000 0.000 0.303 95 H C 2.247 176.950 175.328 -1.041 0.000 1.073 95 H CA 1.828 57.487 56.048 -0.649 0.000 1.338 95 H CB -0.507 28.901 29.762 -0.589 0.000 1.389 95 H HN 0.457 nan 8.280 nan 0.000 0.503 96 M N 0.926 120.246 119.600 -0.468 0.000 2.213 96 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 96 M C 1.983 178.312 176.300 0.048 0.000 1.062 96 M CA 1.381 56.575 55.300 -0.177 0.000 1.105 96 M CB -0.500 32.109 32.600 0.015 0.000 1.385 96 M HN 0.045 nan 8.290 nan 0.000 0.417 97 T N -0.025 114.482 114.554 -0.078 0.000 2.674 97 T HA -0.193 4.157 4.350 -0.000 0.000 0.265 97 T C 1.666 176.416 174.700 0.082 0.000 1.039 97 T CA 1.806 63.857 62.100 -0.082 0.000 1.150 97 T CB -0.345 68.328 68.868 -0.325 0.000 0.864 97 T HN 0.619 nan 8.240 nan 0.000 0.427 98 E N 0.499 120.681 120.200 -0.031 0.000 2.058 98 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 98 E C 1.916 178.684 176.600 0.280 0.000 0.997 98 E CA 1.154 57.597 56.400 0.072 0.000 0.801 98 E CB -0.332 29.374 29.700 0.010 0.000 0.746 98 E HN 0.636 nan 8.360 nan 0.000 0.450 99 F N 0.633 120.683 119.950 0.166 0.000 2.065 99 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 99 F C 2.339 178.236 175.800 0.162 0.000 1.112 99 F CA 0.608 58.721 58.000 0.189 0.000 1.212 99 F CB -0.169 39.032 39.000 0.336 0.000 0.975 99 F HN 0.106 nan 8.300 nan 0.000 0.476 100 L N -0.488 120.995 121.223 0.433 0.000 2.395 100 L HA -0.121 4.219 4.340 -0.000 0.000 0.218 100 L C 1.817 178.775 176.870 0.146 0.000 1.130 100 L CA 0.285 55.272 54.840 0.245 0.000 0.826 100 L CB -0.610 41.516 42.059 0.112 0.000 0.941 100 L HN 0.150 nan 8.230 nan 0.000 0.451 101 N N 0.134 118.971 118.700 0.229 0.000 2.135 101 N HA -0.138 4.601 4.740 -0.000 0.000 0.186 101 N C 1.885 177.449 175.510 0.090 0.000 1.027 101 N CA 1.020 54.163 53.050 0.155 0.000 0.849 101 N CB -0.012 38.570 38.487 0.158 0.000 1.002 101 N HN 0.081 nan 8.380 nan 0.000 0.425 102 K N 0.539 120.998 120.400 0.100 0.000 2.098 102 K HA 0.069 4.389 4.320 -0.000 0.000 0.203 102 K C 0.372 176.982 176.600 0.017 0.000 1.051 102 K CA 0.549 56.869 56.287 0.056 0.000 0.957 102 K CB -0.094 32.446 32.500 0.067 0.000 0.738 102 K HN 0.205 nan 8.250 nan 0.000 0.447 103 L N -1.339 119.882 121.223 -0.003 0.000 2.283 103 L HA 0.605 4.945 4.340 -0.000 0.000 0.259 103 L C -0.707 176.093 176.870 -0.117 0.000 1.027 103 L CA -1.042 53.746 54.840 -0.087 0.000 0.828 103 L CB 0.878 42.826 42.059 -0.185 0.000 1.380 103 L HN -0.276 nan 8.230 nan 0.000 0.425 104 D N 0.230 120.525 120.400 -0.176 0.000 2.198 104 D HA 0.478 5.118 4.640 -0.000 0.000 0.247 104 D C -1.224 174.890 176.300 -0.309 0.000 1.010 104 D CA 0.264 54.136 54.000 -0.215 0.000 0.880 104 D CB 1.747 42.355 40.800 -0.321 0.000 1.209 104 D HN 0.378 nan 8.370 nan 0.000 0.451 105 F N 1.152 121.040 119.950 -0.104 0.000 2.404 105 F HA 0.256 4.783 4.527 -0.000 0.000 0.354 105 F C 0.045 175.756 175.800 -0.148 0.000 1.122 105 F CA -0.761 57.219 58.000 -0.034 0.000 1.080 105 F CB 0.839 39.934 39.000 0.157 0.000 1.131 105 F HN 0.183 nan 8.300 nan 0.000 0.471 106 Y N 3.350 123.783 120.300 0.222 0.000 2.535 106 Y HA 0.410 4.960 4.550 -0.000 0.000 0.349 106 Y C -0.213 175.540 175.900 -0.245 0.000 0.992 106 Y CA -0.774 57.362 58.100 0.061 0.000 1.248 106 Y CB 0.789 39.395 38.460 0.242 0.000 1.124 106 Y HN 0.164 nan 8.280 nan 0.000 0.520 107 V N 6.264 126.181 119.914 0.004 0.000 2.333 107 V HA 0.161 4.281 4.120 -0.000 0.000 0.274 107 V C -0.098 175.954 176.094 -0.069 0.000 1.028 107 V CA -0.736 61.516 62.300 -0.080 0.000 0.851 107 V CB 1.313 33.178 31.823 0.071 0.000 1.000 107 V HN 0.618 nan 8.190 nan 0.000 0.456 108 L N 8.556 129.671 121.223 -0.180 0.000 2.288 108 L HA 0.363 4.703 4.340 -0.000 0.000 0.283 108 L C -1.478 175.437 176.870 0.074 0.000 1.072 108 L CA -1.815 53.017 54.840 -0.014 0.000 0.862 108 L CB 1.975 44.049 42.059 0.026 0.000 1.245 108 L HN 0.439 nan 8.230 nan 0.000 0.432 109 P HA -0.116 nan 4.420 nan 0.000 0.215 109 P C -0.430 176.941 177.300 0.119 0.000 1.157 109 P CA 0.977 64.197 63.100 0.200 0.000 0.868 109 P CB 0.258 32.175 31.700 0.363 0.000 0.788 110 V N -0.587 119.413 119.914 0.143 0.000 2.610 110 V HA 0.126 4.246 4.120 -0.000 0.000 0.298 110 V C 0.700 176.756 176.094 -0.064 0.000 1.067 110 V CA -0.464 61.825 62.300 -0.018 0.000 0.894 110 V CB 1.767 33.593 31.823 0.006 0.000 1.015 110 V HN -0.135 nan 8.190 nan 0.000 0.432 111 L N 4.064 125.233 121.223 -0.090 0.000 2.071 111 L HA 0.290 4.630 4.340 -0.000 0.000 0.201 111 L C 1.453 178.226 176.870 -0.162 0.000 1.076 111 L CA 1.765 56.532 54.840 -0.121 0.000 0.755 111 L CB -0.173 41.754 42.059 -0.219 0.000 0.915 111 L HN 0.727 nan 8.230 nan 0.000 0.445 112 N N 0.363 118.984 118.700 -0.131 0.000 3.245 112 N HA 0.064 4.804 4.740 -0.000 0.000 0.296 112 N C 1.026 176.532 175.510 -0.008 0.000 1.254 112 N CA 0.215 53.238 53.050 -0.045 0.000 1.190 112 N CB -0.530 37.984 38.487 0.046 0.000 1.460 112 N HN 0.432 nan 8.380 nan 0.000 0.538 113 I N -0.171 120.283 120.570 -0.193 0.000 2.264 113 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 113 I C 1.354 177.379 176.117 -0.153 0.000 1.111 113 I CA 0.965 62.025 61.300 -0.399 0.000 1.382 113 I CB 0.018 37.482 38.000 -0.893 0.000 1.060 113 I HN 0.251 nan 8.210 nan 0.000 0.418 114 D N 0.851 121.218 120.400 -0.055 0.000 2.117 114 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 114 D C 2.263 178.641 176.300 0.131 0.000 0.987 114 D CA 1.622 55.643 54.000 0.035 0.000 0.829 114 D CB -0.645 40.193 40.800 0.063 0.000 0.961 114 D HN 0.390 nan 8.370 nan 0.000 0.460 115 G N -0.499 108.433 108.800 0.220 0.000 2.402 115 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 115 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 115 G C 1.597 176.795 174.900 0.497 0.000 1.162 115 G CA 0.537 45.886 45.100 0.415 0.000 0.777 115 G HN 0.248 nan 8.290 nan 0.000 0.539 116 Y N 1.376 121.853 120.300 0.294 0.000 2.145 116 Y HA -0.089 4.461 4.550 -0.000 0.000 0.286 116 Y C 2.634 178.739 175.900 0.341 0.000 1.145 116 Y CA 1.210 59.503 58.100 0.320 0.000 1.148 116 Y CB -0.323 38.260 38.460 0.206 0.000 0.981 116 Y HN 0.178 nan 8.280 nan 0.000 0.507 117 I N -1.149 119.548 120.570 0.212 0.000 2.194 117 I HA -0.393 3.777 4.170 -0.000 0.000 0.246 117 I C 2.059 178.293 176.117 0.195 0.000 1.093 117 I CA 1.815 63.194 61.300 0.132 0.000 1.355 117 I CB -0.583 37.496 38.000 0.131 0.000 1.046 117 I HN 0.238 nan 8.210 nan 0.000 0.413 118 Y N 1.721 122.074 120.300 0.088 0.000 2.293 118 Y HA -0.263 4.287 4.550 -0.000 0.000 0.291 118 Y C 2.909 178.884 175.900 0.125 0.000 1.137 118 Y CA 1.926 60.039 58.100 0.022 0.000 1.202 118 Y CB -0.434 37.912 38.460 -0.190 0.000 0.990 118 Y HN 0.313 nan 8.280 nan 0.000 0.537 119 T N -4.245 110.498 114.554 0.313 0.000 2.995 119 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 119 T C 1.532 176.375 174.700 0.238 0.000 1.091 119 T CA 1.039 63.320 62.100 0.301 0.000 1.128 119 T CB -0.651 68.527 68.868 0.518 0.000 0.891 119 T HN 0.417 nan 8.240 nan 0.000 0.492 120 W N 2.160 123.484 121.300 0.041 0.000 2.576 120 W HA 0.144 4.804 4.660 -0.000 0.000 0.275 120 W C 2.901 179.399 176.519 -0.035 0.000 1.241 120 W CA 1.115 58.467 57.345 0.011 0.000 1.328 120 W CB -0.196 29.156 29.460 -0.181 0.000 1.092 120 W HN 0.432 nan 8.180 nan 0.000 0.586 121 T N -3.630 110.995 114.554 0.117 0.000 3.031 121 T HA 0.147 4.497 4.350 -0.000 0.000 0.254 121 T C 1.565 176.175 174.700 -0.150 0.000 1.060 121 T CA 0.721 62.819 62.100 -0.003 0.000 1.135 121 T CB 0.194 69.051 68.868 -0.019 0.000 0.896 121 T HN -0.189 nan 8.240 nan 0.000 0.472 122 K N 0.343 120.539 120.400 -0.339 0.000 2.642 122 K HA 0.279 4.599 4.320 -0.000 0.000 0.214 122 K C -0.148 176.262 176.600 -0.318 0.000 1.451 122 K CA 0.020 56.028 56.287 -0.465 0.000 0.917 122 K CB -0.024 31.863 32.500 -1.021 0.000 1.779 122 K HN 0.186 nan 8.250 nan 0.000 0.447 123 N N 1.779 120.279 118.700 -0.335 0.000 2.569 123 N HA 0.107 4.847 4.740 -0.000 0.000 0.254 123 N C 0.419 175.987 175.510 0.096 0.000 1.004 123 N CA 0.056 53.102 53.050 -0.006 0.000 0.904 123 N CB 1.547 40.187 38.487 0.255 0.000 1.165 123 N HN -0.070 nan 8.380 nan 0.000 0.513 124 R N 3.222 123.715 120.500 -0.011 0.000 2.152 124 R HA 0.107 4.446 4.340 -0.000 0.000 0.232 124 R C 1.049 177.306 176.300 -0.072 0.000 1.117 124 R CA 1.579 57.614 56.100 -0.110 0.000 0.981 124 R CB 0.006 30.149 30.300 -0.260 0.000 0.870 124 R HN 0.527 nan 8.270 nan 0.000 0.451 125 M N -0.474 119.139 119.600 0.022 0.000 2.505 125 M HA 0.066 4.546 4.480 -0.000 0.000 0.230 125 M C -0.265 176.061 176.300 0.045 0.000 1.153 125 M CA -0.364 54.934 55.300 -0.003 0.000 0.997 125 M CB -0.708 31.904 32.600 0.021 0.000 1.606 125 M HN 0.194 nan 8.290 nan 0.000 0.481 126 W N 1.932 123.259 121.300 0.046 0.000 2.193 126 W HA -0.013 4.647 4.660 -0.000 0.000 0.338 126 W C 1.067 177.625 176.519 0.065 0.000 1.310 126 W CA 0.703 58.114 57.345 0.109 0.000 1.243 126 W CB 0.706 30.335 29.460 0.281 0.000 1.165 126 W HN 0.316 nan 8.180 nan 0.000 0.566 127 R N 2.898 122.937 120.500 -0.769 0.000 2.320 127 R HA 0.100 4.440 4.340 -0.000 0.000 0.193 127 R C 0.502 176.673 176.300 -0.216 0.000 0.885 127 R CA 0.134 55.992 56.100 -0.403 0.000 1.085 127 R CB 0.205 30.222 30.300 -0.472 0.000 1.253 127 R HN 0.307 nan 8.270 nan 0.000 0.636 128 K N 0.993 121.062 120.400 -0.550 0.000 2.318 128 K HA 0.121 4.441 4.320 -0.000 0.000 0.243 128 K C 0.256 177.063 176.600 0.345 0.000 1.047 128 K CA 0.198 56.464 56.287 -0.035 0.000 0.937 128 K CB 0.572 33.019 32.500 -0.089 0.000 1.225 128 K HN 0.171 nan 8.250 nan 0.000 0.506 129 T N -0.920 113.796 114.554 0.269 0.000 2.667 129 T HA 0.127 4.477 4.350 -0.000 0.000 0.305 129 T C 0.786 175.642 174.700 0.260 0.000 1.022 129 T CA -0.360 61.876 62.100 0.227 0.000 0.995 129 T CB 0.481 69.396 68.868 0.078 0.000 1.026 129 T HN 0.359 nan 8.240 nan 0.000 0.527 130 R N 0.423 120.940 120.500 0.028 0.000 2.613 130 R HA 0.251 4.591 4.340 -0.000 0.000 0.361 130 R C 0.626 176.641 176.300 -0.476 0.000 1.072 130 R CA -0.209 55.785 56.100 -0.175 0.000 1.089 130 R CB -0.233 29.940 30.300 -0.212 0.000 1.343 130 R HN 0.859 nan 8.270 nan 0.000 0.571 131 S N 0.312 115.619 115.700 -0.655 0.000 2.603 131 S HA 0.219 4.689 4.470 -0.000 0.000 0.268 131 S C 0.697 174.833 174.600 -0.772 0.000 1.317 131 S CA -0.484 56.842 58.200 -1.456 0.000 1.012 131 S CB 1.244 63.957 63.200 -0.812 0.000 0.926 131 S HN 0.250 nan 8.310 nan 0.000 0.539 132 T N 0.691 114.812 114.554 -0.722 0.000 2.882 132 T HA 0.415 4.764 4.350 -0.000 0.000 0.287 132 T C -0.404 174.233 174.700 -0.105 0.000 1.014 132 T CA -0.926 61.033 62.100 -0.234 0.000 1.049 132 T CB 0.104 68.945 68.868 -0.045 0.000 1.001 132 T HN 0.679 nan 8.240 nan 0.000 0.525 133 N N 0.475 119.145 118.700 -0.049 0.000 2.284 133 N HA 0.487 5.227 4.740 -0.000 0.000 0.300 133 N C -0.654 174.854 175.510 -0.003 0.000 1.047 133 N CA -0.584 52.460 53.050 -0.009 0.000 0.821 133 N CB 2.029 40.485 38.487 -0.052 0.000 1.337 133 N HN 0.975 nan 8.380 nan 0.000 0.482 134 A N 0.641 123.474 122.820 0.022 0.000 2.515 134 A HA 0.442 4.762 4.320 -0.000 0.000 0.263 134 A C 1.288 178.875 177.584 0.005 0.000 1.096 134 A CA 0.820 52.869 52.037 0.021 0.000 0.769 134 A CB -0.769 18.252 19.000 0.035 0.000 1.040 134 A HN 0.967 nan 8.150 nan 0.000 0.505 135 G N 1.446 110.247 108.800 0.001 0.000 2.147 135 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.244 135 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.244 135 G C 0.299 175.188 174.900 -0.018 0.000 1.005 135 G CA 0.834 45.931 45.100 -0.005 0.000 0.713 135 G HN 2.015 nan 8.290 nan 0.000 0.515 136 T N -1.954 112.584 114.554 -0.026 0.000 2.889 136 T HA 0.585 4.935 4.350 -0.000 0.000 0.315 136 T C 1.462 176.143 174.700 -0.032 0.000 1.291 136 T CA 1.067 63.144 62.100 -0.037 0.000 1.028 136 T CB 0.976 69.803 68.868 -0.068 0.000 1.235 136 T HN 0.874 nan 8.240 nan 0.000 0.491 137 T N -0.210 114.328 114.554 -0.026 0.000 3.085 137 T HA 0.117 4.467 4.350 -0.000 0.000 0.263 137 T C 1.115 175.803 174.700 -0.021 0.000 1.127 137 T CA 0.195 62.284 62.100 -0.018 0.000 1.103 137 T CB -0.776 68.087 68.868 -0.007 0.000 0.921 137 T HN 0.586 nan 8.240 nan 0.000 0.510 138 c N 2.966 121.547 118.600 -0.032 0.000 2.648 138 c HA 0.436 5.006 4.570 -0.000 0.000 0.419 138 c C 0.654 174.734 174.090 -0.017 0.000 1.352 138 c CA -1.171 55.147 56.329 -0.019 0.000 1.816 138 c CB -1.098 41.376 42.510 -0.061 0.000 2.598 138 c HN 0.472 nan 8.230 nan 0.000 0.598 139 I N 3.197 123.800 120.570 0.055 0.000 2.437 139 I HA 0.637 4.807 4.170 -0.000 0.000 0.298 139 I C 0.700 176.929 176.117 0.187 0.000 0.984 139 I CA 0.842 62.169 61.300 0.046 0.000 1.214 139 I CB 0.606 38.573 38.000 -0.055 0.000 1.365 139 I HN 1.017 nan 8.210 nan 0.000 0.469 140 G N 4.345 113.208 108.800 0.105 0.000 2.675 140 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.686 140 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.686 140 G C -0.700 174.337 174.900 0.228 0.000 1.215 140 G CA -0.951 44.263 45.100 0.190 0.000 0.777 140 G HN 0.648 nan 8.290 nan 0.000 0.638 141 T N 1.043 115.710 114.554 0.189 0.000 2.893 141 T HA 0.524 4.874 4.350 -0.000 0.000 0.291 141 T C -0.593 174.187 174.700 0.133 0.000 1.028 141 T CA -0.421 61.791 62.100 0.187 0.000 0.995 141 T CB 1.893 70.796 68.868 0.058 0.000 1.051 141 T HN 0.737 nan 8.240 nan 0.000 0.470 142 D N 3.575 124.054 120.400 0.133 0.000 2.344 142 D HA 0.150 4.790 4.640 -0.000 0.000 0.253 142 D C -1.110 175.337 176.300 0.245 0.000 1.255 142 D CA -2.151 51.973 54.000 0.206 0.000 0.894 142 D CB 1.285 42.202 40.800 0.196 0.000 1.067 142 D HN 0.100 nan 8.370 nan 0.000 0.492 143 P HA -0.149 nan 4.420 nan 0.000 0.218 143 P C 0.758 178.384 177.300 0.544 0.000 1.148 143 P CA 0.760 63.993 63.100 0.222 0.000 0.822 143 P CB 0.381 32.074 31.700 -0.011 0.000 0.784 144 N N -0.546 118.524 118.700 0.616 0.000 2.370 144 N HA 0.005 4.745 4.740 -0.000 0.000 0.198 144 N C 0.908 176.679 175.510 0.435 0.000 1.156 144 N CA 0.107 53.520 53.050 0.605 0.000 0.839 144 N CB -0.200 38.573 38.487 0.476 0.000 0.989 144 N HN -0.114 nan 8.380 nan 0.000 0.468 145 R N -0.763 119.962 120.500 0.374 0.000 2.543 145 R HA 0.225 4.565 4.340 -0.000 0.000 0.323 145 R C 0.362 176.855 176.300 0.321 0.000 1.002 145 R CA -0.066 56.191 56.100 0.261 0.000 1.106 145 R CB -0.381 29.992 30.300 0.122 0.000 1.280 145 R HN 0.265 nan 8.270 nan 0.000 0.549 146 N N 0.086 118.998 118.700 0.354 0.000 2.203 146 N HA 0.108 4.848 4.740 -0.000 0.000 0.207 146 N C -0.675 174.768 175.510 -0.112 0.000 1.130 146 N CA -0.036 53.119 53.050 0.176 0.000 0.861 146 N CB 0.442 38.901 38.487 -0.047 0.000 1.005 146 N HN -0.105 nan 8.380 nan 0.000 0.507 147 F N 0.583 120.594 119.950 0.102 0.000 2.408 147 F HA 0.200 4.727 4.527 -0.000 0.000 0.325 147 F C 0.896 176.698 175.800 0.004 0.000 1.082 147 F CA -0.886 57.052 58.000 -0.102 0.000 1.032 147 F CB 0.820 39.755 39.000 -0.108 0.000 1.259 147 F HN -0.130 nan 8.300 nan 0.000 0.503 148 D N 1.516 121.943 120.400 0.045 0.000 2.845 148 D HA 0.426 5.066 4.640 -0.000 0.000 0.235 148 D C -0.974 175.499 176.300 0.288 0.000 1.158 148 D CA 0.189 54.267 54.000 0.130 0.000 0.990 148 D CB -0.332 40.514 40.800 0.077 0.000 1.094 148 D HN 0.547 nan 8.370 nan 0.000 0.486 149 A N 1.049 123.991 122.820 0.203 0.000 2.466 149 A HA 0.593 4.913 4.320 -0.000 0.000 0.291 149 A C 1.037 178.311 177.584 -0.518 0.000 1.234 149 A CA -0.356 51.619 52.037 -0.104 0.000 0.752 149 A CB 0.698 19.812 19.000 0.191 0.000 1.153 149 A HN 0.463 nan 8.150 nan 0.000 0.458 150 G N 1.105 109.453 108.800 -0.754 0.000 2.321 150 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.287 150 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.287 150 G C 0.293 175.142 174.900 -0.084 0.000 1.018 150 G CA 0.673 45.495 45.100 -0.462 0.000 0.855 150 G HN 1.703 nan 8.290 nan 0.000 0.507 151 W N -1.153 120.059 121.300 -0.147 0.000 2.513 151 W HA 0.238 4.898 4.660 -0.000 0.000 0.339 151 W C 1.304 177.796 176.519 -0.045 0.000 1.257 151 W CA 0.700 58.005 57.345 -0.067 0.000 1.280 151 W CB -0.274 29.148 29.460 -0.064 0.000 1.214 151 W HN 0.966 nan 8.180 nan 0.000 0.567 152 c N 4.622 122.780 118.600 -0.736 0.000 4.400 152 c HA -0.325 4.245 4.570 -0.000 0.000 0.275 152 c C 2.184 176.040 174.090 -0.391 0.000 1.391 152 c CA 2.154 57.994 56.329 -0.815 0.000 1.816 152 c CB -2.497 39.074 42.510 -1.564 0.000 1.404 152 c HN 0.944 nan 8.230 nan 0.000 0.754 153 T N -4.049 110.380 114.554 -0.208 0.000 3.014 153 T HA 0.284 4.634 4.350 -0.000 0.000 0.263 153 T C 0.635 175.293 174.700 -0.071 0.000 1.078 153 T CA 1.602 63.639 62.100 -0.104 0.000 1.135 153 T CB 0.308 69.157 68.868 -0.032 0.000 0.895 153 T HN 0.952 nan 8.240 nan 0.000 0.480 154 T N -1.012 113.504 114.554 -0.064 0.000 2.942 154 T HA 0.480 4.830 4.350 -0.000 0.000 0.327 154 T C 0.375 175.057 174.700 -0.030 0.000 1.360 154 T CA 0.335 62.409 62.100 -0.044 0.000 1.055 154 T CB 0.940 69.785 68.868 -0.039 0.000 1.261 154 T HN 0.920 nan 8.240 nan 0.000 0.485 155 G N 1.307 110.093 108.800 -0.023 0.000 2.198 155 G HA2 0.212 4.172 3.960 -0.000 0.000 0.260 155 G HA3 0.212 4.172 3.960 -0.000 0.000 0.260 155 G C 0.167 175.064 174.900 -0.006 0.000 1.025 155 G CA 0.371 45.474 45.100 0.003 0.000 0.769 155 G HN 1.447 nan 8.290 nan 0.000 0.507 156 A N -1.384 121.406 122.820 -0.050 0.000 2.556 156 A HA 0.922 5.242 4.320 -0.000 0.000 0.294 156 A C -0.102 177.440 177.584 -0.070 0.000 1.091 156 A CA 0.534 52.532 52.037 -0.065 0.000 0.704 156 A CB 1.602 20.521 19.000 -0.135 0.000 1.300 156 A HN 1.583 nan 8.150 nan 0.000 0.406 157 S N -0.680 115.003 115.700 -0.028 0.000 2.549 157 S HA 0.550 5.020 4.470 -0.000 0.000 0.297 157 S C 1.015 175.663 174.600 0.080 0.000 1.115 157 S CA 0.331 58.539 58.200 0.013 0.000 1.059 157 S CB 0.985 64.208 63.200 0.038 0.000 1.046 157 S HN 1.393 nan 8.310 nan 0.000 0.506 158 T N -0.127 114.472 114.554 0.075 0.000 3.086 158 T HA 0.206 4.556 4.350 -0.000 0.000 0.250 158 T C 0.081 174.900 174.700 0.198 0.000 1.074 158 T CA -0.247 61.949 62.100 0.160 0.000 0.988 158 T CB -0.139 68.757 68.868 0.048 0.000 0.988 158 T HN 0.494 nan 8.240 nan 0.000 0.530 159 D N 2.786 123.235 120.400 0.081 0.000 2.317 159 D HA 0.230 4.870 4.640 -0.000 0.000 0.234 159 D C -1.540 174.542 176.300 -0.363 0.000 1.112 159 D CA -2.410 51.525 54.000 -0.109 0.000 0.840 159 D CB 2.276 43.035 40.800 -0.069 0.000 1.078 159 D HN -0.007 nan 8.370 nan 0.000 0.486 160 P HA -0.085 nan 4.420 nan 0.000 0.221 160 P C 1.179 178.227 177.300 -0.420 0.000 1.145 160 P CA 0.560 62.961 63.100 -1.164 0.000 0.795 160 P CB 0.150 31.324 31.700 -0.876 0.000 0.775 161 c N -0.833 117.619 118.600 -0.246 0.000 2.539 161 c HA 0.116 4.685 4.570 -0.000 0.000 0.268 161 c C 0.901 174.943 174.090 -0.081 0.000 1.395 161 c CA -0.047 56.212 56.329 -0.116 0.000 1.757 161 c CB -1.411 41.049 42.510 -0.083 0.000 1.851 161 c HN 0.211 nan 8.230 nan 0.000 0.545 162 D N 0.850 121.204 120.400 -0.077 0.000 2.283 162 D HA 0.119 4.759 4.640 -0.000 0.000 0.248 162 D C 1.030 177.304 176.300 -0.043 0.000 1.072 162 D CA -0.230 53.741 54.000 -0.047 0.000 0.929 162 D CB 0.486 41.273 40.800 -0.022 0.000 1.182 162 D HN 0.138 nan 8.370 nan 0.000 0.433 163 E N -0.113 120.036 120.200 -0.085 0.000 2.338 163 E HA -0.081 4.269 4.350 -0.000 0.000 0.197 163 E C 1.109 177.670 176.600 -0.065 0.000 1.007 163 E CA 0.917 57.234 56.400 -0.138 0.000 0.849 163 E CB -0.059 29.538 29.700 -0.172 0.000 0.774 163 E HN 0.534 nan 8.360 nan 0.000 0.506 164 T N -2.328 112.223 114.554 -0.006 0.000 3.174 164 T HA 0.034 4.384 4.350 -0.000 0.000 0.269 164 T C 0.425 175.177 174.700 0.087 0.000 1.017 164 T CA -0.680 61.442 62.100 0.036 0.000 0.899 164 T CB -0.582 68.291 68.868 0.008 0.000 1.077 164 T HN -0.060 nan 8.240 nan 0.000 0.552 165 Y N 2.722 123.007 120.300 -0.026 0.000 2.881 165 Y HA 0.050 4.599 4.550 -0.000 0.000 0.335 165 Y C 1.611 177.527 175.900 0.028 0.000 1.263 165 Y CA -1.187 56.906 58.100 -0.012 0.000 1.572 165 Y CB 0.124 38.581 38.460 -0.005 0.000 1.237 165 Y HN 0.537 nan 8.280 nan 0.000 0.568 166 c N 4.260 122.634 118.600 -0.376 0.000 2.594 166 c HA 0.645 5.215 4.570 -0.000 0.000 0.265 166 c C 1.127 175.050 174.090 -0.278 0.000 1.351 166 c CA 0.124 56.270 56.329 -0.304 0.000 1.744 166 c CB -1.490 40.713 42.510 -0.511 0.000 1.890 166 c HN 1.454 nan 8.230 nan 0.000 0.551 167 G N 0.819 108.942 108.800 -1.129 0.000 2.592 167 G HA2 0.026 3.985 3.960 -0.000 0.000 0.684 167 G HA3 0.026 3.985 3.960 -0.000 0.000 0.684 167 G C 0.476 175.269 174.900 -0.177 0.000 1.291 167 G CA 0.325 44.988 45.100 -0.728 0.000 0.891 167 G HN 1.082 nan 8.290 nan 0.000 0.544 168 S N -0.661 115.058 115.700 0.031 0.000 2.436 168 S HA 0.567 5.037 4.470 -0.000 0.000 0.228 168 S C 1.136 175.786 174.600 0.082 0.000 1.014 168 S CA 1.900 60.183 58.200 0.139 0.000 0.950 168 S CB 0.101 63.353 63.200 0.087 0.000 0.784 168 S HN 2.526 nan 8.310 nan 0.000 0.504 169 A N 0.046 122.763 122.820 -0.171 0.000 2.567 169 A HA 0.734 5.054 4.320 -0.000 0.000 0.291 169 A C -0.553 176.398 177.584 -1.055 0.000 1.048 169 A CA -0.576 50.969 52.037 -0.820 0.000 0.661 169 A CB 0.033 18.729 19.000 -0.507 0.000 1.288 169 A HN 1.089 nan 8.150 nan 0.000 0.424 170 A N 0.564 122.326 122.820 -1.763 0.000 2.567 170 A HA 0.449 4.769 4.320 -0.000 0.000 0.240 170 A C 0.738 177.921 177.584 -0.670 0.000 1.053 170 A CA 1.411 52.727 52.037 -1.202 0.000 0.755 170 A CB -0.793 17.621 19.000 -0.977 0.000 0.978 170 A HN 1.541 nan 8.150 nan 0.000 0.507 171 E N 0.747 120.598 120.200 -0.581 0.000 3.070 171 E HA -0.249 4.100 4.350 -0.000 0.000 0.285 171 E C 1.169 177.564 176.600 -0.343 0.000 0.972 171 E CA 0.748 56.847 56.400 -0.502 0.000 0.915 171 E CB -2.137 27.282 29.700 -0.469 0.000 1.466 171 E HN 1.079 nan 8.360 nan 0.000 0.432 172 S N -0.525 114.994 115.700 -0.301 0.000 2.447 172 S HA -0.115 4.354 4.470 -0.000 0.000 0.233 172 S C 0.811 175.333 174.600 -0.130 0.000 1.006 172 S CA 0.676 58.763 58.200 -0.188 0.000 0.957 172 S CB 0.182 63.296 63.200 -0.144 0.000 0.773 172 S HN 0.179 nan 8.310 nan 0.000 0.507 173 E N 1.711 121.815 120.200 -0.159 0.000 2.259 173 E HA 0.300 4.650 4.350 -0.000 0.000 0.281 173 E C 0.541 177.074 176.600 -0.111 0.000 1.027 173 E CA -0.247 56.091 56.400 -0.104 0.000 0.838 173 E CB 0.982 30.614 29.700 -0.114 0.000 1.066 173 E HN 0.347 nan 8.360 nan 0.000 0.401 174 K N 1.925 122.301 120.400 -0.039 0.000 2.074 174 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 174 K C 1.436 177.988 176.600 -0.080 0.000 1.048 174 K CA 1.611 57.870 56.287 -0.047 0.000 0.926 174 K CB 0.118 32.617 32.500 -0.002 0.000 0.713 174 K HN 0.335 nan 8.250 nan 0.000 0.444 175 E N -0.271 119.880 120.200 -0.082 0.000 2.077 175 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 175 E C 2.113 178.625 176.600 -0.146 0.000 0.989 175 E CA 1.919 58.256 56.400 -0.105 0.000 0.800 175 E CB -0.285 29.346 29.700 -0.116 0.000 0.746 175 E HN 0.484 nan 8.360 nan 0.000 0.452 176 T N -1.121 113.292 114.554 -0.235 0.000 2.896 176 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 176 T C 1.879 176.333 174.700 -0.409 0.000 1.050 176 T CA 1.053 62.913 62.100 -0.400 0.000 1.140 176 T CB -0.110 68.290 68.868 -0.779 0.000 0.877 176 T HN 0.032 nan 8.240 nan 0.000 0.457 177 K N 1.696 121.904 120.400 -0.319 0.000 2.057 177 K HA 0.052 4.372 4.320 -0.000 0.000 0.207 177 K C 2.568 179.089 176.600 -0.131 0.000 1.049 177 K CA 1.218 57.358 56.287 -0.245 0.000 0.931 177 K CB -0.684 31.706 32.500 -0.183 0.000 0.714 177 K HN 0.377 nan 8.250 nan 0.000 0.440 178 A N 1.136 123.906 122.820 -0.083 0.000 1.902 178 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 178 A C 2.060 179.677 177.584 0.054 0.000 1.181 178 A CA 1.536 53.569 52.037 -0.008 0.000 0.623 178 A CB -0.677 18.315 19.000 -0.012 0.000 0.818 178 A HN 0.406 nan 8.150 nan 0.000 0.443 179 L N -0.350 120.900 121.223 0.044 0.000 2.027 179 L HA 0.041 4.381 4.340 -0.000 0.000 0.206 179 L C 2.656 179.600 176.870 0.122 0.000 1.074 179 L CA 2.183 57.103 54.840 0.134 0.000 0.745 179 L CB -1.043 41.148 42.059 0.219 0.000 0.898 179 L HN 0.332 nan 8.230 nan 0.000 0.433 180 A N -0.608 122.200 122.820 -0.018 0.000 1.883 180 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 180 A C 2.017 179.655 177.584 0.090 0.000 1.186 180 A CA 1.961 53.894 52.037 -0.174 0.000 0.624 180 A CB -0.944 17.732 19.000 -0.540 0.000 0.822 180 A HN 0.541 nan 8.150 nan 0.000 0.444 181 D N -1.131 119.294 120.400 0.042 0.000 2.104 181 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 181 D C 1.638 177.992 176.300 0.089 0.000 0.994 181 D CA 1.408 55.447 54.000 0.064 0.000 0.830 181 D CB -0.483 40.338 40.800 0.036 0.000 0.959 181 D HN 0.495 nan 8.370 nan 0.000 0.452 182 F N 1.284 121.234 119.950 0.001 0.000 2.102 182 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 182 F C 2.086 177.858 175.800 -0.046 0.000 1.105 182 F CA 1.067 59.054 58.000 -0.021 0.000 1.239 182 F CB -0.003 38.990 39.000 -0.012 0.000 0.991 182 F HN -0.149 nan 8.300 nan 0.000 0.474 183 I N 0.513 121.143 120.570 0.099 0.000 2.252 183 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 183 I C 2.451 178.543 176.117 -0.041 0.000 1.102 183 I CA 1.272 62.575 61.300 0.005 0.000 1.385 183 I CB -1.431 36.676 38.000 0.179 0.000 1.064 183 I HN 0.186 nan 8.210 nan 0.000 0.414 184 R N 1.031 121.582 120.500 0.085 0.000 2.097 184 R HA -0.193 4.146 4.340 -0.000 0.000 0.236 184 R C 1.783 178.031 176.300 -0.086 0.000 1.135 184 R CA 1.843 57.956 56.100 0.022 0.000 0.934 184 R CB -0.360 29.995 30.300 0.092 0.000 0.846 184 R HN 0.401 nan 8.270 nan 0.000 0.431 185 N N 0.637 119.256 118.700 -0.134 0.000 2.609 185 N HA -0.059 4.681 4.740 -0.000 0.000 0.190 185 N C -0.413 174.945 175.510 -0.253 0.000 1.157 185 N CA 0.714 53.660 53.050 -0.172 0.000 0.918 185 N CB -0.022 38.363 38.487 -0.171 0.000 0.978 185 N HN 0.214 nan 8.380 nan 0.000 0.448 186 N N 0.022 118.528 118.700 -0.324 0.000 2.573 186 N HA 0.039 4.779 4.740 -0.000 0.000 0.262 186 N C 0.206 175.622 175.510 -0.156 0.000 1.029 186 N CA 0.137 52.996 53.050 -0.318 0.000 0.882 186 N CB 1.623 39.719 38.487 -0.651 0.000 1.204 186 N HN 0.018 nan 8.380 nan 0.000 0.519 187 S N 0.911 116.585 115.700 -0.043 0.000 2.409 187 S HA -0.350 4.120 4.470 -0.000 0.000 0.235 187 S C 1.395 176.006 174.600 0.019 0.000 1.289 187 S CA 2.305 60.495 58.200 -0.016 0.000 1.702 187 S CB -1.376 61.814 63.200 -0.017 0.000 2.277 187 S HN 0.629 nan 8.310 nan 0.000 0.660 188 S N 1.188 116.916 115.700 0.047 0.000 2.641 188 S HA 0.480 4.950 4.470 -0.000 0.000 0.239 188 S C 0.617 175.299 174.600 0.137 0.000 1.081 188 S CA 0.123 58.386 58.200 0.105 0.000 0.904 188 S CB -0.371 62.938 63.200 0.181 0.000 0.803 188 S HN 0.630 nan 8.310 nan 0.000 0.510 189 I N 3.258 123.923 120.570 0.157 0.000 2.578 189 I HA 0.114 4.284 4.170 -0.000 0.000 0.286 189 I C 0.944 177.154 176.117 0.156 0.000 1.126 189 I CA -0.027 61.402 61.300 0.215 0.000 1.380 189 I CB 0.583 38.721 38.000 0.230 0.000 1.408 189 I HN 0.198 nan 8.210 nan 0.000 0.532 190 K N 5.234 125.740 120.400 0.176 0.000 2.373 190 K HA 0.420 4.740 4.320 -0.000 0.000 0.200 190 K C 0.038 176.801 176.600 0.273 0.000 1.054 190 K CA 0.106 56.498 56.287 0.175 0.000 1.065 190 K CB 1.166 33.757 32.500 0.151 0.000 0.886 190 K HN 0.642 nan 8.250 nan 0.000 0.546 191 A N 0.715 123.714 122.820 0.299 0.000 2.520 191 A HA 0.537 4.857 4.320 -0.000 0.000 0.298 191 A C -2.091 175.757 177.584 0.440 0.000 1.051 191 A CA -0.655 51.611 52.037 0.383 0.000 0.690 191 A CB 1.140 20.362 19.000 0.370 0.000 1.281 191 A HN 0.151 nan 8.150 nan 0.000 0.402 192 Y N 2.253 122.743 120.300 0.317 0.000 2.341 192 Y HA 0.725 5.275 4.550 -0.000 0.000 0.338 192 Y C -1.379 174.746 175.900 0.375 0.000 0.965 192 Y CA -1.005 57.304 58.100 0.348 0.000 1.108 192 Y CB 1.335 39.947 38.460 0.254 0.000 1.180 192 Y HN 0.593 nan 8.280 nan 0.000 0.458 193 L N 6.272 127.356 121.223 -0.231 0.000 2.376 193 L HA 0.516 4.856 4.340 -0.000 0.000 0.275 193 L C -0.442 176.200 176.870 -0.380 0.000 0.987 193 L CA -0.767 53.996 54.840 -0.128 0.000 0.828 193 L CB 2.158 44.233 42.059 0.027 0.000 1.249 193 L HN 0.624 nan 8.230 nan 0.000 0.409 194 T N 4.272 118.691 114.554 -0.225 0.000 2.812 194 T HA 0.600 4.950 4.350 -0.000 0.000 0.282 194 T C -0.607 174.184 174.700 0.152 0.000 0.990 194 T CA -0.450 61.582 62.100 -0.113 0.000 0.960 194 T CB 0.750 69.518 68.868 -0.166 0.000 0.948 194 T HN 0.239 nan 8.240 nan 0.000 0.438 195 I N 6.222 126.873 120.570 0.135 0.000 2.321 195 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 195 I C 0.649 176.877 176.117 0.186 0.000 0.998 195 I CA -0.513 60.904 61.300 0.195 0.000 1.227 195 I CB 0.747 38.828 38.000 0.135 0.000 1.368 195 I HN 0.712 nan 8.210 nan 0.000 0.466 196 H N 3.442 122.614 119.070 0.171 0.000 2.869 196 H HA 0.729 5.285 4.556 -0.000 0.000 0.342 196 H C -0.330 175.145 175.328 0.245 0.000 1.250 196 H CA -0.651 55.525 56.048 0.213 0.000 1.217 196 H CB 2.635 32.506 29.762 0.181 0.000 1.917 196 H HN 0.616 nan 8.280 nan 0.000 0.586 197 S N -0.082 115.880 115.700 0.436 0.000 2.588 197 S HA 0.456 4.926 4.470 -0.000 0.000 0.269 197 S C -1.510 173.313 174.600 0.372 0.000 1.157 197 S CA -0.904 57.519 58.200 0.373 0.000 0.824 197 S CB 1.572 65.022 63.200 0.416 0.000 1.126 197 S HN 0.636 nan 8.310 nan 0.000 0.464 198 Y N -0.626 119.767 120.300 0.155 0.000 2.675 198 Y HA 0.897 5.447 4.550 -0.000 0.000 0.328 198 Y C 0.857 176.733 175.900 -0.041 0.000 1.092 198 Y CA -0.477 57.637 58.100 0.023 0.000 1.190 198 Y CB 1.179 39.585 38.460 -0.090 0.000 1.350 198 Y HN 1.579 nan 8.280 nan 0.000 0.525 199 S N -2.262 113.487 115.700 0.082 0.000 4.175 199 S HA -0.168 4.302 4.470 -0.000 0.000 0.111 199 S C -0.556 173.930 174.600 -0.191 0.000 0.994 199 S CA -0.036 58.154 58.200 -0.016 0.000 0.926 199 S CB -2.126 60.982 63.200 -0.153 0.000 0.707 199 S HN 0.999 nan 8.310 nan 0.000 0.764 200 Q N 0.751 120.337 119.800 -0.357 0.000 2.444 200 Q HA -0.105 4.235 4.340 -0.000 0.000 0.343 200 Q C -0.610 174.813 176.000 -0.962 0.000 1.458 200 Q CA 1.610 56.809 55.803 -1.005 0.000 0.903 200 Q CB -1.768 26.553 28.738 -0.695 0.000 1.127 200 Q HN 0.843 nan 8.270 nan 0.000 0.344 201 M N 1.227 120.452 119.600 -0.625 0.000 2.484 201 M HA 0.600 5.080 4.480 -0.000 0.000 0.289 201 M C -0.598 175.696 176.300 -0.011 0.000 1.206 201 M CA -0.772 54.417 55.300 -0.184 0.000 0.892 201 M CB 2.244 34.744 32.600 -0.166 0.000 1.712 201 M HN 0.186 nan 8.290 nan 0.000 0.462 202 I N 3.635 124.209 120.570 0.007 0.000 2.355 202 I HA 0.465 4.635 4.170 -0.000 0.000 0.288 202 I C -1.017 175.076 176.117 -0.040 0.000 0.999 202 I CA -0.587 60.571 61.300 -0.236 0.000 1.163 202 I CB 1.191 38.944 38.000 -0.411 0.000 1.316 202 I HN 0.501 nan 8.210 nan 0.000 0.454 203 L N 7.176 128.373 121.223 -0.042 0.000 2.331 203 L HA 0.569 4.909 4.340 -0.000 0.000 0.275 203 L C -0.726 176.220 176.870 0.126 0.000 1.022 203 L CA -0.885 53.921 54.840 -0.056 0.000 0.812 203 L CB 1.423 43.391 42.059 -0.150 0.000 1.257 203 L HN 0.483 nan 8.230 nan 0.000 0.435 204 Y N 0.539 120.831 120.300 -0.012 0.000 2.665 204 Y HA 0.776 5.326 4.550 -0.000 0.000 0.336 204 Y C -2.901 172.815 175.900 -0.306 0.000 1.085 204 Y CA -3.527 54.452 58.100 -0.201 0.000 1.096 204 Y CB 0.067 38.351 38.460 -0.294 0.000 1.301 204 Y HN 0.271 nan 8.280 nan 0.000 0.493 205 P HA 0.103 nan 4.420 nan 0.000 0.270 205 P C -1.459 175.572 177.300 -0.448 0.000 1.223 205 P CA 0.392 63.135 63.100 -0.595 0.000 0.785 205 P CB 0.298 31.201 31.700 -1.329 0.000 0.923 206 Y N -0.510 119.628 120.300 -0.269 0.000 2.457 206 Y HA 0.292 4.842 4.550 -0.000 0.000 0.333 206 Y C 1.615 177.337 175.900 -0.296 0.000 1.119 206 Y CA 0.275 58.175 58.100 -0.333 0.000 1.143 206 Y CB 1.612 39.762 38.460 -0.517 0.000 1.230 206 Y HN 0.250 nan 8.280 nan 0.000 0.469 207 S N 0.042 115.711 115.700 -0.050 0.000 2.506 207 S HA -0.066 4.404 4.470 -0.000 0.000 0.219 207 S C 1.137 175.715 174.600 -0.037 0.000 1.031 207 S CA 0.001 58.159 58.200 -0.069 0.000 0.911 207 S CB -0.064 63.116 63.200 -0.032 0.000 0.812 207 S HN 0.776 nan 8.310 nan 0.000 0.497 208 Y N 1.795 122.104 120.300 0.015 0.000 2.490 208 Y HA 0.579 5.129 4.550 -0.000 0.000 0.281 208 Y C 0.077 175.903 175.900 -0.124 0.000 1.174 208 Y CA -0.447 57.633 58.100 -0.034 0.000 1.295 208 Y CB -0.181 38.299 38.460 0.034 0.000 1.062 208 Y HN 0.068 nan 8.280 nan 0.000 0.522 209 D N -2.147 118.005 120.400 -0.414 0.000 2.663 209 D HA 0.183 4.823 4.640 -0.000 0.000 0.233 209 D C -0.550 175.538 176.300 -0.354 0.000 1.240 209 D CA -0.737 53.028 54.000 -0.391 0.000 0.774 209 D CB 0.428 40.993 40.800 -0.391 0.000 1.443 209 D HN -0.033 nan 8.370 nan 0.000 0.441 210 Y N 0.890 121.131 120.300 -0.099 0.000 2.561 210 Y HA 0.029 4.579 4.550 -0.000 0.000 0.291 210 Y C 1.219 177.083 175.900 -0.060 0.000 1.141 210 Y CA 0.168 58.227 58.100 -0.068 0.000 1.303 210 Y CB 0.061 38.494 38.460 -0.045 0.000 1.015 210 Y HN 0.237 nan 8.280 nan 0.000 0.547 211 K N 1.148 121.561 120.400 0.022 0.000 2.397 211 K HA 0.118 4.438 4.320 -0.000 0.000 0.265 211 K C -0.708 175.949 176.600 0.096 0.000 0.982 211 K CA 0.059 56.353 56.287 0.010 0.000 0.931 211 K CB 0.521 32.961 32.500 -0.101 0.000 0.943 211 K HN 0.129 nan 8.250 nan 0.000 0.501 212 L N 1.906 123.205 121.223 0.127 0.000 2.331 212 L HA 0.438 4.778 4.340 -0.000 0.000 0.275 212 L C -1.964 175.038 176.870 0.219 0.000 1.022 212 L CA -2.761 52.177 54.840 0.163 0.000 0.812 212 L CB 1.620 43.744 42.059 0.107 0.000 1.257 212 L HN 0.725 nan 8.230 nan 0.000 0.435 213 P HA 0.049 nan 4.420 nan 0.000 0.269 213 P C 0.015 177.383 177.300 0.114 0.000 1.215 213 P CA -0.234 62.902 63.100 0.059 0.000 0.780 213 P CB 0.916 32.323 31.700 -0.488 0.000 0.898 214 E N 1.890 122.199 120.200 0.182 0.000 2.058 214 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 214 E C 0.981 177.622 176.600 0.068 0.000 0.997 214 E CA 1.640 58.108 56.400 0.114 0.000 0.801 214 E CB -0.501 29.261 29.700 0.104 0.000 0.746 214 E HN 0.704 nan 8.360 nan 0.000 0.450 215 N N 0.917 119.652 118.700 0.058 0.000 2.466 215 N HA -0.008 4.732 4.740 -0.000 0.000 0.251 215 N C 0.741 176.222 175.510 -0.049 0.000 1.164 215 N CA 0.149 53.205 53.050 0.010 0.000 0.888 215 N CB -0.218 38.268 38.487 -0.003 0.000 1.177 215 N HN 0.069 nan 8.380 nan 0.000 0.498 216 N N 0.623 119.303 118.700 -0.035 0.000 2.223 216 N HA -0.190 4.550 4.740 -0.000 0.000 0.185 216 N C 1.730 177.197 175.510 -0.071 0.000 1.016 216 N CA 1.103 54.113 53.050 -0.066 0.000 0.863 216 N CB -0.091 38.433 38.487 0.062 0.000 0.983 216 N HN 0.345 nan 8.380 nan 0.000 0.429 217 A N 0.705 123.516 122.820 -0.016 0.000 1.898 217 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 217 A C 2.212 179.777 177.584 -0.032 0.000 1.181 217 A CA 1.502 53.539 52.037 0.001 0.000 0.620 217 A CB -0.832 18.181 19.000 0.022 0.000 0.819 217 A HN 0.533 nan 8.150 nan 0.000 0.442 218 E N -0.064 120.115 120.200 -0.035 0.000 2.051 218 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 218 E C 1.965 178.507 176.600 -0.097 0.000 0.991 218 E CA 1.158 57.543 56.400 -0.026 0.000 0.799 218 E CB -0.215 29.520 29.700 0.059 0.000 0.748 218 E HN 0.619 nan 8.360 nan 0.000 0.449 219 L N 1.180 122.281 121.223 -0.204 0.000 2.046 219 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 219 L C 2.732 179.375 176.870 -0.379 0.000 1.077 219 L CA 1.127 55.746 54.840 -0.369 0.000 0.747 219 L CB -0.677 40.786 42.059 -0.993 0.000 0.896 219 L HN 0.321 nan 8.230 nan 0.000 0.432 220 N N 0.355 118.869 118.700 -0.311 0.000 2.106 220 N HA -0.185 4.554 4.740 -0.000 0.000 0.188 220 N C 1.539 177.050 175.510 0.002 0.000 1.029 220 N CA 1.318 54.397 53.050 0.048 0.000 0.848 220 N CB 0.009 38.611 38.487 0.192 0.000 1.007 220 N HN 0.329 nan 8.380 nan 0.000 0.423 221 N N 1.262 119.928 118.700 -0.056 0.000 2.223 221 N HA -0.133 4.606 4.740 -0.000 0.000 0.185 221 N C 1.697 177.091 175.510 -0.193 0.000 1.016 221 N CA 0.425 53.417 53.050 -0.097 0.000 0.863 221 N CB -0.469 37.978 38.487 -0.067 0.000 0.983 221 N HN 0.273 nan 8.380 nan 0.000 0.429 222 L N 0.989 122.081 121.223 -0.218 0.000 2.044 222 L HA 0.090 4.430 4.340 -0.000 0.000 0.205 222 L C 2.053 178.737 176.870 -0.310 0.000 1.075 222 L CA 1.391 56.074 54.840 -0.261 0.000 0.747 222 L CB -1.017 40.877 42.059 -0.275 0.000 0.903 222 L HN 0.103 nan 8.230 nan 0.000 0.435 223 A N -0.440 122.197 122.820 -0.304 0.000 1.933 223 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 223 A C 2.434 179.570 177.584 -0.747 0.000 1.175 223 A CA 1.946 53.716 52.037 -0.445 0.000 0.628 223 A CB -0.621 18.305 19.000 -0.123 0.000 0.814 223 A HN 0.530 nan 8.150 nan 0.000 0.444 224 K N -0.201 119.694 120.400 -0.841 0.000 2.026 224 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 224 K C 2.096 178.370 176.600 -0.544 0.000 1.048 224 K CA 1.411 57.159 56.287 -0.899 0.000 0.929 224 K CB -0.372 31.867 32.500 -0.435 0.000 0.713 224 K HN 0.327 nan 8.250 nan 0.000 0.439 225 A N 0.792 123.318 122.820 -0.490 0.000 1.930 225 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 225 A C 2.292 179.412 177.584 -0.773 0.000 1.175 225 A CA 1.633 53.309 52.037 -0.600 0.000 0.627 225 A CB -0.695 17.887 19.000 -0.696 0.000 0.815 225 A HN 0.506 nan 8.150 nan 0.000 0.443 226 A N 0.051 122.455 122.820 -0.694 0.000 1.930 226 A HA 0.022 4.341 4.320 -0.000 0.000 0.217 226 A C 2.265 179.625 177.584 -0.374 0.000 1.175 226 A CA 1.935 53.674 52.037 -0.497 0.000 0.627 226 A CB -1.140 17.675 19.000 -0.308 0.000 0.815 226 A HN 1.054 nan 8.150 nan 0.000 0.443 227 V N -1.448 118.236 119.914 -0.382 0.000 2.515 227 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 227 V C 2.209 178.175 176.094 -0.213 0.000 1.058 227 V CA 2.356 64.490 62.300 -0.276 0.000 1.064 227 V CB -0.945 30.791 31.823 -0.144 0.000 0.675 227 V HN 0.561 nan 8.190 nan 0.000 0.461 228 K N 0.027 120.282 120.400 -0.243 0.000 2.025 228 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 228 K C 2.339 178.837 176.600 -0.170 0.000 1.049 228 K CA 1.643 57.823 56.287 -0.178 0.000 0.933 228 K CB -0.190 32.194 32.500 -0.193 0.000 0.714 228 K HN 0.461 nan 8.250 nan 0.000 0.438 229 E N 0.987 121.050 120.200 -0.228 0.000 2.118 229 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 229 E C 2.037 178.567 176.600 -0.118 0.000 0.992 229 E CA 1.024 57.331 56.400 -0.156 0.000 0.804 229 E CB -0.200 29.408 29.700 -0.153 0.000 0.741 229 E HN 0.394 nan 8.360 nan 0.000 0.458 230 L N 0.268 121.396 121.223 -0.157 0.000 2.093 230 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 230 L C 2.204 179.019 176.870 -0.092 0.000 1.085 230 L CA 1.407 56.154 54.840 -0.154 0.000 0.755 230 L CB -0.180 41.685 42.059 -0.324 0.000 0.904 230 L HN 0.026 nan 8.230 nan 0.000 0.435 231 A N -0.777 121.995 122.820 -0.080 0.000 2.119 231 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 231 A C 2.252 179.815 177.584 -0.034 0.000 1.153 231 A CA 1.524 53.547 52.037 -0.023 0.000 0.692 231 A CB -0.954 18.040 19.000 -0.009 0.000 0.799 231 A HN 0.622 nan 8.150 nan 0.000 0.458 232 T N -2.241 112.275 114.554 -0.064 0.000 2.962 232 T HA 0.012 4.362 4.350 -0.000 0.000 0.270 232 T C 1.750 176.373 174.700 -0.128 0.000 1.088 232 T CA 1.124 63.179 62.100 -0.076 0.000 1.127 232 T CB -0.315 68.511 68.868 -0.070 0.000 0.883 232 T HN 0.304 nan 8.240 nan 0.000 0.493 233 L N -1.358 119.757 121.223 -0.180 0.000 2.034 233 L HA 0.150 4.490 4.340 -0.000 0.000 0.203 233 L C 1.721 178.209 176.870 -0.637 0.000 1.074 233 L CA 1.402 55.980 54.840 -0.436 0.000 0.748 233 L CB -0.067 41.710 42.059 -0.471 0.000 0.905 233 L HN 0.276 nan 8.230 nan 0.000 0.439 234 Y N -1.443 118.862 120.300 0.008 0.000 2.527 234 Y HA 0.328 4.878 4.550 -0.000 0.000 0.247 234 Y C 1.321 177.233 175.900 0.020 0.000 1.138 234 Y CA 0.232 58.341 58.100 0.015 0.000 1.228 234 Y CB 0.670 39.140 38.460 0.018 0.000 1.252 234 Y HN 0.243 nan 8.280 nan 0.000 0.531 235 G N 0.745 109.604 108.800 0.099 0.000 2.143 235 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 235 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 235 G C 0.147 175.111 174.900 0.106 0.000 0.991 235 G CA 0.382 45.529 45.100 0.078 0.000 0.689 235 G HN 0.232 nan 8.290 nan 0.000 0.522 236 T N 1.964 116.607 114.554 0.148 0.000 2.888 236 T HA 0.393 4.743 4.350 -0.000 0.000 0.301 236 T C 0.449 175.271 174.700 0.203 0.000 1.001 236 T CA 0.248 62.455 62.100 0.178 0.000 1.147 236 T CB 1.080 70.089 68.868 0.234 0.000 0.931 236 T HN 0.136 nan 8.240 nan 0.000 0.541 237 K N 3.358 123.872 120.400 0.190 0.000 2.234 237 K HA 0.313 4.633 4.320 -0.000 0.000 0.277 237 K C -0.918 175.833 176.600 0.252 0.000 1.038 237 K CA -0.378 56.019 56.287 0.183 0.000 0.888 237 K CB 0.962 33.520 32.500 0.097 0.000 1.091 237 K HN 0.525 nan 8.250 nan 0.000 0.467 238 Y N 0.434 120.757 120.300 0.038 0.000 2.420 238 Y HA 0.201 4.751 4.550 -0.000 0.000 0.334 238 Y C 1.231 177.176 175.900 0.076 0.000 1.094 238 Y CA -0.592 57.533 58.100 0.041 0.000 1.126 238 Y CB 1.507 39.980 38.460 0.023 0.000 1.217 238 Y HN 0.574 nan 8.280 nan 0.000 0.462 239 T N -0.083 114.540 114.554 0.115 0.000 2.893 239 T HA 0.779 5.129 4.350 -0.000 0.000 0.279 239 T C -1.216 173.589 174.700 0.175 0.000 0.991 239 T CA -0.487 61.655 62.100 0.069 0.000 0.950 239 T CB 1.617 70.430 68.868 -0.091 0.000 1.223 239 T HN 0.596 nan 8.240 nan 0.000 0.585 240 Y N -3.245 117.031 120.300 -0.038 0.000 2.702 240 Y HA 0.705 5.255 4.550 -0.000 0.000 0.336 240 Y C -0.364 175.492 175.900 -0.074 0.000 1.203 240 Y CA -0.710 57.363 58.100 -0.045 0.000 1.072 240 Y CB 0.760 39.226 38.460 0.010 0.000 1.327 240 Y HN 1.311 nan 8.280 nan 0.000 0.456 241 G N 0.013 108.791 108.800 -0.036 0.000 2.362 241 G HA2 0.345 4.305 3.960 -0.000 0.000 0.288 241 G HA3 0.345 4.305 3.960 -0.000 0.000 0.288 241 G C -3.530 170.780 174.900 -0.984 0.000 1.305 241 G CA -0.837 44.042 45.100 -0.368 0.000 0.910 241 G HN 0.565 nan 8.290 nan 0.000 0.518 242 P HA 0.194 nan 4.420 nan 0.000 0.267 242 P C 1.286 178.339 177.300 -0.412 0.000 1.205 242 P CA 0.882 63.553 63.100 -0.717 0.000 0.765 242 P CB 0.909 32.408 31.700 -0.335 0.000 0.828 243 G N 3.570 112.158 108.800 -0.354 0.000 2.476 243 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 243 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 243 G C 1.620 176.392 174.900 -0.213 0.000 1.164 243 G CA 1.006 45.944 45.100 -0.270 0.000 0.768 243 G HN 0.573 nan 8.290 nan 0.000 0.560 244 A N 0.487 123.209 122.820 -0.162 0.000 1.908 244 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 244 A C 2.591 180.195 177.584 0.034 0.000 1.181 244 A CA 2.934 54.901 52.037 -0.117 0.000 0.627 244 A CB -0.884 17.974 19.000 -0.236 0.000 0.818 244 A HN 0.607 nan 8.150 nan 0.000 0.445 245 T N -5.168 109.412 114.554 0.043 0.000 3.037 245 T HA 0.064 4.414 4.350 -0.000 0.000 0.251 245 T C 1.526 176.197 174.700 -0.049 0.000 1.079 245 T CA 1.285 63.420 62.100 0.058 0.000 1.067 245 T CB -0.054 68.835 68.868 0.036 0.000 0.948 245 T HN 0.248 nan 8.240 nan 0.000 0.496 246 T N 0.992 115.473 114.554 -0.123 0.000 3.009 246 T HA 0.379 4.729 4.350 -0.000 0.000 0.258 246 T C 1.415 176.023 174.700 -0.154 0.000 1.063 246 T CA 0.687 62.691 62.100 -0.161 0.000 1.139 246 T CB 0.032 68.769 68.868 -0.219 0.000 0.890 246 T HN 0.413 nan 8.240 nan 0.000 0.471 247 I N -1.039 119.418 120.570 -0.189 0.000 3.620 247 I HA 0.326 4.495 4.170 -0.000 0.000 0.255 247 I C -1.421 174.640 176.117 -0.092 0.000 1.124 247 I CA -0.282 60.885 61.300 -0.223 0.000 1.526 247 I CB 1.215 38.937 38.000 -0.463 0.000 1.681 247 I HN 0.242 nan 8.210 nan 0.000 0.420 248 Y N -1.502 118.765 120.300 -0.055 0.000 2.687 248 Y HA 0.625 5.175 4.550 -0.000 0.000 0.338 248 Y C -3.111 172.755 175.900 -0.057 0.000 1.189 248 Y CA -2.894 55.185 58.100 -0.035 0.000 1.097 248 Y CB -0.719 37.722 38.460 -0.033 0.000 1.342 248 Y HN -0.153 nan 8.280 nan 0.000 0.461 249 P HA 0.442 nan 4.420 nan 0.000 0.265 249 P C -0.841 176.544 177.300 0.141 0.000 1.193 249 P CA 0.535 63.645 63.100 0.016 0.000 0.765 249 P CB 0.722 32.371 31.700 -0.085 0.000 0.823 250 A N 2.637 125.502 122.820 0.076 0.000 2.741 250 A HA 0.610 4.930 4.320 -0.000 0.000 0.298 250 A C -0.193 177.463 177.584 0.119 0.000 1.153 250 A CA -0.449 51.662 52.037 0.123 0.000 0.816 250 A CB 0.338 19.431 19.000 0.155 0.000 1.396 250 A HN 0.520 nan 8.150 nan 0.000 0.407 251 A N 0.653 123.538 122.820 0.109 0.000 2.332 251 A HA 0.667 4.987 4.320 -0.000 0.000 0.258 251 A C 1.466 179.142 177.584 0.152 0.000 1.087 251 A CA 0.597 52.726 52.037 0.155 0.000 0.802 251 A CB 0.037 19.080 19.000 0.071 0.000 1.042 251 A HN 2.685 nan 8.150 nan 0.000 0.489 252 G N 0.228 109.157 108.800 0.216 0.000 2.137 252 G HA2 0.079 4.039 3.960 -0.000 0.000 0.237 252 G HA3 0.079 4.039 3.960 -0.000 0.000 0.237 252 G C 0.674 175.805 174.900 0.386 0.000 1.002 252 G CA 0.471 45.767 45.100 0.327 0.000 0.702 252 G HN 1.827 nan 8.290 nan 0.000 0.515 253 G N -0.200 108.777 108.800 0.296 0.000 2.444 253 G HA2 0.598 4.558 3.960 -0.000 0.000 0.268 253 G HA3 0.598 4.558 3.960 -0.000 0.000 0.268 253 G C 1.193 176.136 174.900 0.073 0.000 1.203 253 G CA 0.840 46.056 45.100 0.193 0.000 0.835 253 G HN 1.262 nan 8.290 nan 0.000 0.543 254 S N 0.541 116.087 115.700 -0.256 0.000 2.402 254 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 254 S C 1.697 176.179 174.600 -0.196 0.000 1.021 254 S CA 1.615 59.413 58.200 -0.671 0.000 0.974 254 S CB -0.152 62.520 63.200 -0.879 0.000 0.800 254 S HN 0.678 nan 8.310 nan 0.000 0.484 255 D N 1.758 122.188 120.400 0.051 0.000 2.149 255 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 255 D C 1.204 177.587 176.300 0.137 0.000 0.972 255 D CA 1.201 55.322 54.000 0.202 0.000 0.835 255 D CB -0.893 40.037 40.800 0.218 0.000 0.966 255 D HN 0.256 nan 8.370 nan 0.000 0.476 256 D N -0.050 120.455 120.400 0.174 0.000 2.117 256 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 256 D C 1.660 178.193 176.300 0.388 0.000 0.987 256 D CA 0.775 54.963 54.000 0.313 0.000 0.829 256 D CB -0.649 40.475 40.800 0.539 0.000 0.961 256 D HN 0.393 nan 8.370 nan 0.000 0.460 257 W N 1.894 123.267 121.300 0.122 0.000 2.355 257 W HA -0.127 4.532 4.660 -0.000 0.000 0.309 257 W C 2.364 178.884 176.519 0.001 0.000 1.206 257 W CA 2.368 59.764 57.345 0.085 0.000 1.284 257 W CB -0.428 29.084 29.460 0.087 0.000 1.145 257 W HN -0.044 nan 8.180 nan 0.000 0.502 258 A N -0.542 122.248 122.820 -0.050 0.000 1.908 258 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 258 A C 1.902 179.330 177.584 -0.260 0.000 1.181 258 A CA 1.845 53.666 52.037 -0.360 0.000 0.627 258 A CB -1.646 17.102 19.000 -0.420 0.000 0.818 258 A HN 0.610 nan 8.150 nan 0.000 0.445 259 Y N 0.843 121.036 120.300 -0.179 0.000 2.181 259 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 259 Y C 1.541 177.354 175.900 -0.146 0.000 1.146 259 Y CA 1.988 59.990 58.100 -0.163 0.000 1.164 259 Y CB -0.069 38.277 38.460 -0.190 0.000 0.982 259 Y HN 0.322 nan 8.280 nan 0.000 0.515 260 D N -0.409 119.967 120.400 -0.041 0.000 2.348 260 D HA -0.096 4.544 4.640 -0.000 0.000 0.216 260 D C 1.364 177.491 176.300 -0.288 0.000 0.970 260 D CA 0.604 54.560 54.000 -0.073 0.000 0.889 260 D CB -0.022 40.851 40.800 0.122 0.000 0.912 260 D HN 0.453 nan 8.370 nan 0.000 0.524 261 Q N -0.577 118.940 119.800 -0.472 0.000 2.403 261 Q HA 0.194 4.534 4.340 -0.000 0.000 0.203 261 Q C 1.415 177.202 176.000 -0.355 0.000 0.932 261 Q CA 0.423 55.935 55.803 -0.484 0.000 0.945 261 Q CB 0.595 28.896 28.738 -0.728 0.000 1.045 261 Q HN 0.319 nan 8.270 nan 0.000 0.511 262 G N 0.869 109.440 108.800 -0.382 0.000 2.176 262 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.232 262 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.232 262 G C 0.208 174.901 174.900 -0.345 0.000 0.986 262 G CA -0.276 44.609 45.100 -0.358 0.000 0.643 262 G HN 0.360 nan 8.290 nan 0.000 0.522 263 I N 2.195 122.576 120.570 -0.315 0.000 2.372 263 I HA 0.133 4.302 4.170 -0.000 0.000 0.298 263 I C 1.766 177.745 176.117 -0.230 0.000 1.137 263 I CA 0.407 61.599 61.300 -0.180 0.000 1.314 263 I CB 0.642 38.608 38.000 -0.057 0.000 1.444 263 I HN 0.363 nan 8.210 nan 0.000 0.541 264 K N 4.408 124.604 120.400 -0.339 0.000 2.486 264 K HA -0.048 4.271 4.320 -0.000 0.000 0.194 264 K C -0.412 175.919 176.600 -0.450 0.000 1.033 264 K CA 0.694 56.700 56.287 -0.468 0.000 1.004 264 K CB 0.043 32.188 32.500 -0.592 0.000 0.798 264 K HN 0.367 nan 8.250 nan 0.000 0.495 265 Y N 1.606 121.958 120.300 0.087 0.000 2.721 265 Y HA 0.339 4.889 4.550 -0.000 0.000 0.328 265 Y C -0.486 175.437 175.900 0.039 0.000 1.003 265 Y CA -1.069 57.067 58.100 0.059 0.000 1.275 265 Y CB 1.437 40.034 38.460 0.229 0.000 1.097 265 Y HN -0.055 nan 8.280 nan 0.000 0.514 266 S N 3.992 119.619 115.700 -0.122 0.000 2.561 266 S HA 0.822 5.292 4.470 -0.000 0.000 0.303 266 S C -1.396 173.018 174.600 -0.310 0.000 1.110 266 S CA -0.386 57.830 58.200 0.028 0.000 1.034 266 S CB 0.255 63.555 63.200 0.167 0.000 1.010 266 S HN 0.323 nan 8.310 nan 0.000 0.482 267 F N 1.652 121.766 119.950 0.273 0.000 2.569 267 F HA 0.423 4.950 4.527 -0.000 0.000 0.312 267 F C 0.348 176.259 175.800 0.185 0.000 1.109 267 F CA -0.614 57.509 58.000 0.206 0.000 0.919 267 F CB 2.399 41.549 39.000 0.250 0.000 1.211 267 F HN 0.302 nan 8.300 nan 0.000 0.446 268 T N 3.367 118.085 114.554 0.273 0.000 2.767 268 T HA 0.496 4.846 4.350 -0.000 0.000 0.284 268 T C -0.849 173.945 174.700 0.157 0.000 0.973 268 T CA -0.281 61.929 62.100 0.183 0.000 0.996 268 T CB 0.229 69.081 68.868 -0.027 0.000 0.927 268 T HN 0.142 nan 8.240 nan 0.000 0.456 269 F N 2.564 122.578 119.950 0.107 0.000 2.408 269 F HA 0.358 4.885 4.527 -0.000 0.000 0.344 269 F C 0.920 176.795 175.800 0.125 0.000 1.112 269 F CA -0.978 57.093 58.000 0.118 0.000 1.096 269 F CB 1.142 40.182 39.000 0.067 0.000 1.129 269 F HN 0.350 nan 8.300 nan 0.000 0.486 270 E N 5.298 125.611 120.200 0.189 0.000 2.114 270 E HA 0.325 4.675 4.350 -0.000 0.000 0.266 270 E C -0.126 176.536 176.600 0.104 0.000 0.896 270 E CA -0.257 56.214 56.400 0.118 0.000 0.750 270 E CB 1.571 31.243 29.700 -0.047 0.000 1.121 270 E HN 0.533 nan 8.360 nan 0.000 0.413 271 L N 1.531 122.881 121.223 0.211 0.000 2.600 271 L HA 0.366 4.706 4.340 -0.000 0.000 0.221 271 L C 1.319 178.278 176.870 0.149 0.000 1.197 271 L CA -0.769 54.213 54.840 0.235 0.000 0.838 271 L CB 0.201 42.403 42.059 0.239 0.000 1.474 271 L HN 0.259 nan 8.230 nan 0.000 0.514 272 R N 0.373 120.976 120.500 0.172 0.000 2.784 272 R HA 0.008 4.348 4.340 -0.000 0.000 0.266 272 R C -0.663 175.729 176.300 0.154 0.000 1.044 272 R CA -0.235 55.941 56.100 0.127 0.000 1.151 272 R CB 0.195 30.566 30.300 0.118 0.000 1.037 272 R HN 0.625 nan 8.270 nan 0.000 0.478 273 D N 0.393 120.830 120.400 0.062 0.000 2.494 273 D HA 0.107 4.747 4.640 -0.000 0.000 0.256 273 D C 0.061 176.370 176.300 0.015 0.000 1.197 273 D CA -0.337 53.669 54.000 0.010 0.000 1.096 273 D CB 0.350 41.136 40.800 -0.023 0.000 1.191 273 D HN 0.225 nan 8.370 nan 0.000 0.608 274 K N -1.295 119.077 120.400 -0.048 0.000 2.440 274 K HA 0.402 4.722 4.320 -0.000 0.000 0.206 274 K C 0.266 176.824 176.600 -0.070 0.000 1.025 274 K CA 0.252 56.544 56.287 0.009 0.000 1.135 274 K CB 1.127 33.616 32.500 -0.019 0.000 0.856 274 K HN 0.671 nan 8.250 nan 0.000 0.502 275 G N 1.660 110.236 108.800 -0.372 0.000 2.260 275 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.179 275 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.179 275 G C 0.849 175.493 174.900 -0.426 0.000 1.002 275 G CA 0.103 44.910 45.100 -0.488 0.000 0.677 275 G HN 0.289 nan 8.290 nan 0.000 0.486 276 R N -0.385 119.885 120.500 -0.382 0.000 2.070 276 R HA 0.059 4.399 4.340 -0.000 0.000 0.233 276 R C 1.989 177.908 176.300 -0.635 0.000 1.137 276 R CA 2.179 57.991 56.100 -0.481 0.000 0.945 276 R CB -0.249 29.744 30.300 -0.511 0.000 0.845 276 R HN 0.490 nan 8.270 nan 0.000 0.430 277 Y N -0.664 119.481 120.300 -0.260 0.000 2.481 277 Y HA 0.289 4.839 4.550 -0.000 0.000 0.258 277 Y C 1.557 177.233 175.900 -0.373 0.000 1.103 277 Y CA 0.098 58.055 58.100 -0.239 0.000 1.287 277 Y CB 0.810 39.180 38.460 -0.150 0.000 1.108 277 Y HN 0.488 nan 8.280 nan 0.000 0.529 278 G N 1.255 109.708 108.800 -0.578 0.000 2.596 278 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.304 278 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.304 278 G C 0.616 175.185 174.900 -0.552 0.000 1.189 278 G CA 0.814 45.194 45.100 -1.199 0.000 0.986 278 G HN 0.220 nan 8.290 nan 0.000 0.548 279 F N 0.659 120.598 119.950 -0.018 0.000 2.456 279 F HA 0.282 4.809 4.527 -0.000 0.000 0.298 279 F C 2.070 177.798 175.800 -0.120 0.000 1.104 279 F CA 0.569 58.597 58.000 0.047 0.000 1.435 279 F CB 0.062 39.081 39.000 0.032 0.000 1.078 279 F HN 0.130 nan 8.300 nan 0.000 0.546 280 I N 1.852 122.421 120.570 -0.003 0.000 3.257 280 I HA 0.110 4.280 4.170 -0.000 0.000 0.325 280 I C 0.003 176.104 176.117 -0.027 0.000 1.287 280 I CA -0.685 60.552 61.300 -0.105 0.000 1.263 280 I CB -1.406 36.536 38.000 -0.097 0.000 1.550 280 I HN -0.066 nan 8.210 nan 0.000 0.505 281 L N 5.056 126.301 121.223 0.037 0.000 2.499 281 L HA 0.249 4.589 4.340 -0.000 0.000 0.273 281 L C -2.062 174.850 176.870 0.070 0.000 1.195 281 L CA -0.738 54.144 54.840 0.071 0.000 0.882 281 L CB 0.076 42.243 42.059 0.179 0.000 1.133 281 L HN 0.094 nan 8.230 nan 0.000 0.483 282 P HA 0.068 nan 4.420 nan 0.000 0.268 282 P C 0.060 177.350 177.300 -0.017 0.000 1.204 282 P CA -0.074 62.935 63.100 -0.152 0.000 0.768 282 P CB 0.511 31.978 31.700 -0.389 0.000 0.842 283 E N 1.177 121.377 120.200 -0.001 0.000 2.219 283 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 283 E C 1.544 178.060 176.600 -0.139 0.000 0.998 283 E CA 1.681 57.979 56.400 -0.170 0.000 0.818 283 E CB -0.228 29.378 29.700 -0.158 0.000 0.741 283 E HN 0.539 nan 8.360 nan 0.000 0.477 284 S N 0.302 115.940 115.700 -0.103 0.000 2.547 284 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 284 S C 1.606 176.141 174.600 -0.108 0.000 0.980 284 S CA 0.686 58.829 58.200 -0.095 0.000 0.941 284 S CB 0.056 63.204 63.200 -0.087 0.000 0.763 284 S HN 0.248 nan 8.310 nan 0.000 0.532 285 Q N -0.236 119.499 119.800 -0.107 0.000 2.282 285 Q HA 0.377 4.717 4.340 -0.000 0.000 0.206 285 Q C 1.450 177.381 176.000 -0.116 0.000 0.878 285 Q CA -0.136 55.600 55.803 -0.111 0.000 0.944 285 Q CB 0.030 28.728 28.738 -0.067 0.000 1.100 285 Q HN 0.593 nan 8.270 nan 0.000 0.509 286 I N 0.836 121.332 120.570 -0.122 0.000 2.142 286 I HA -0.338 3.832 4.170 -0.000 0.000 0.240 286 I C 2.632 178.588 176.117 -0.268 0.000 1.078 286 I CA 1.478 62.699 61.300 -0.133 0.000 1.343 286 I CB -0.209 37.691 38.000 -0.168 0.000 1.046 286 I HN 0.297 nan 8.210 nan 0.000 0.405 287 Q N 1.176 120.804 119.800 -0.287 0.000 2.061 287 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 287 Q C 2.275 178.009 176.000 -0.443 0.000 0.984 287 Q CA 2.244 57.758 55.803 -0.481 0.000 0.846 287 Q CB -0.124 28.531 28.738 -0.139 0.000 0.902 287 Q HN 0.537 nan 8.270 nan 0.000 0.421 288 A N -0.003 122.623 122.820 -0.323 0.000 1.898 288 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 288 A C 2.252 179.703 177.584 -0.223 0.000 1.181 288 A CA 1.817 53.609 52.037 -0.408 0.000 0.620 288 A CB -1.020 17.469 19.000 -0.852 0.000 0.819 288 A HN 0.515 nan 8.150 nan 0.000 0.442 289 T N -0.555 113.883 114.554 -0.192 0.000 2.684 289 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 289 T C 1.913 176.562 174.700 -0.085 0.000 1.036 289 T CA 1.758 63.817 62.100 -0.067 0.000 1.148 289 T CB -0.708 68.158 68.868 -0.003 0.000 0.863 289 T HN 0.573 nan 8.240 nan 0.000 0.436 290 C N 1.258 120.410 119.300 -0.246 0.000 2.440 290 C HA 0.001 4.460 4.460 -0.000 0.000 0.278 290 C C 2.762 177.619 174.990 -0.222 0.000 1.295 290 C CA 0.261 59.115 59.018 -0.274 0.000 1.738 290 C CB -0.997 26.175 27.740 -0.947 0.000 1.987 290 C HN 0.632 nan 8.230 nan 0.000 0.492 291 E N 1.140 121.179 120.200 -0.268 0.000 2.077 291 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 291 E C 2.206 178.886 176.600 0.133 0.000 0.989 291 E CA 1.554 57.992 56.400 0.063 0.000 0.800 291 E CB -0.276 29.524 29.700 0.168 0.000 0.746 291 E HN 0.798 nan 8.360 nan 0.000 0.452 292 E N 0.544 120.822 120.200 0.131 0.000 2.106 292 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 292 E C 1.872 178.474 176.600 0.004 0.000 0.984 292 E CA 1.425 57.879 56.400 0.089 0.000 0.806 292 E CB -0.324 29.464 29.700 0.147 0.000 0.750 292 E HN 0.008 nan 8.360 nan 0.000 0.458 293 T N 1.253 115.787 114.554 -0.034 0.000 2.746 293 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 293 T C 1.823 176.506 174.700 -0.029 0.000 1.039 293 T CA 1.365 63.364 62.100 -0.170 0.000 1.142 293 T CB -0.120 68.448 68.868 -0.500 0.000 0.866 293 T HN 0.113 nan 8.240 nan 0.000 0.444 294 M N 0.897 120.638 119.600 0.235 0.000 2.143 294 M HA -0.048 4.432 4.480 -0.000 0.000 0.258 294 M C 2.148 178.591 176.300 0.238 0.000 1.071 294 M CA 1.386 56.916 55.300 0.385 0.000 1.088 294 M CB -1.201 31.651 32.600 0.420 0.000 1.360 294 M HN 0.306 nan 8.290 nan 0.000 0.404 295 L N -1.198 120.110 121.223 0.142 0.000 2.109 295 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 295 L C 2.651 179.587 176.870 0.111 0.000 1.086 295 L CA 0.945 55.853 54.840 0.113 0.000 0.760 295 L CB -0.966 41.122 42.059 0.049 0.000 0.910 295 L HN 0.240 nan 8.230 nan 0.000 0.437 296 A N 0.506 123.357 122.820 0.053 0.000 1.873 296 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 296 A C 2.164 179.830 177.584 0.136 0.000 1.186 296 A CA 1.204 53.282 52.037 0.067 0.000 0.616 296 A CB -0.400 18.649 19.000 0.082 0.000 0.823 296 A HN 0.223 nan 8.150 nan 0.000 0.442 297 I N 0.085 120.699 120.570 0.073 0.000 2.226 297 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 297 I C 2.205 178.442 176.117 0.200 0.000 1.100 297 I CA 1.652 62.994 61.300 0.069 0.000 1.374 297 I CB -1.206 36.847 38.000 0.088 0.000 1.057 297 I HN 0.364 nan 8.210 nan 0.000 0.413 298 K N -0.464 120.102 120.400 0.277 0.000 2.148 298 K HA -0.210 4.110 4.320 -0.000 0.000 0.204 298 K C 2.199 178.964 176.600 0.275 0.000 1.050 298 K CA 1.126 57.633 56.287 0.366 0.000 0.942 298 K CB -0.290 32.455 32.500 0.407 0.000 0.724 298 K HN 0.240 nan 8.250 nan 0.000 0.446 299 Y N 1.207 121.577 120.300 0.116 0.000 2.163 299 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 299 Y C 1.960 177.897 175.900 0.061 0.000 1.136 299 Y CA 1.121 59.261 58.100 0.068 0.000 1.147 299 Y CB -0.111 38.347 38.460 -0.004 0.000 0.987 299 Y HN -0.257 nan 8.280 nan 0.000 0.509 300 V N -0.415 119.598 119.914 0.164 0.000 2.295 300 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 300 V C 2.256 178.353 176.094 0.005 0.000 1.049 300 V CA 2.412 64.761 62.300 0.083 0.000 1.024 300 V CB -1.151 30.730 31.823 0.096 0.000 0.648 300 V HN 0.478 nan 8.190 nan 0.000 0.447 301 T N 0.275 114.810 114.554 -0.032 0.000 2.684 301 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 301 T C 1.830 176.288 174.700 -0.404 0.000 1.036 301 T CA 2.145 64.102 62.100 -0.239 0.000 1.148 301 T CB -0.505 68.147 68.868 -0.360 0.000 0.863 301 T HN 0.552 nan 8.240 nan 0.000 0.436 302 N N -0.002 118.525 118.700 -0.289 0.000 2.166 302 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 302 N C 1.643 177.121 175.510 -0.054 0.000 1.019 302 N CA 1.140 54.178 53.050 -0.020 0.000 0.856 302 N CB -0.329 38.277 38.487 0.197 0.000 0.993 302 N HN 0.487 nan 8.380 nan 0.000 0.426 303 Y N 0.359 120.511 120.300 -0.246 0.000 2.133 303 Y HA -0.107 4.443 4.550 -0.000 0.000 0.287 303 Y C 2.122 177.959 175.900 -0.106 0.000 1.134 303 Y CA 1.416 59.409 58.100 -0.178 0.000 1.133 303 Y CB -0.569 37.724 38.460 -0.278 0.000 0.987 303 Y HN -0.070 nan 8.280 nan 0.000 0.502 304 V N 0.750 120.553 119.914 -0.185 0.000 2.380 304 V HA -0.356 3.764 4.120 -0.000 0.000 0.251 304 V C 2.562 178.548 176.094 -0.181 0.000 1.063 304 V CA 1.936 64.064 62.300 -0.286 0.000 1.055 304 V CB -0.890 30.830 31.823 -0.170 0.000 0.657 304 V HN 0.502 nan 8.190 nan 0.000 0.455 305 L N 0.370 121.495 121.223 -0.162 0.000 2.021 305 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 305 L C 2.197 178.990 176.870 -0.128 0.000 1.074 305 L CA 2.044 56.819 54.840 -0.109 0.000 0.760 305 L CB -0.789 41.249 42.059 -0.035 0.000 0.889 305 L HN 0.521 nan 8.230 nan 0.000 0.433 306 G N -2.882 105.796 108.800 -0.204 0.000 3.262 306 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.228 306 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.228 306 G C 0.509 175.005 174.900 -0.673 0.000 1.197 306 G CA -0.117 44.768 45.100 -0.358 0.000 0.819 306 G HN 0.502 nan 8.290 nan 0.000 0.531 307 H N -0.244 118.674 119.070 -0.254 0.000 3.074 307 H HA 0.224 4.780 4.556 -0.000 0.000 0.227 307 H C 0.320 175.650 175.328 0.003 0.000 1.365 307 H CA -0.420 55.529 56.048 -0.165 0.000 1.078 307 H CB 0.196 29.766 29.762 -0.320 0.000 2.347 307 H HN 0.140 nan 8.280 nan 0.000 0.567 308 L N 0.000 121.250 121.223 0.045 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 42.072 42.059 0.021 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502