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 1zg8_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 0.000 174.892 174.900 -0.014 0.000 0.946 6 G CA 0.000 45.100 45.100 0.000 0.000 0.502 7 H N 1.447 120.465 119.070 -0.086 0.000 2.803 7 H HA 0.626 5.181 4.556 -0.000 0.000 0.330 7 H C -0.830 174.386 175.328 -0.188 0.000 1.057 7 H CA 0.754 56.709 56.048 -0.155 0.000 1.458 7 H CB 1.744 31.403 29.762 -0.171 0.000 1.470 7 H HN 0.341 nan 8.280 nan 0.000 0.560 8 S N 4.216 119.421 115.700 -0.826 0.000 2.571 8 S HA 0.198 4.667 4.470 -0.000 0.000 0.284 8 S C -0.085 174.132 174.600 -0.638 0.000 1.128 8 S CA -0.673 57.222 58.200 -0.509 0.000 0.970 8 S CB 0.568 63.645 63.200 -0.204 0.000 1.039 8 S HN 0.586 nan 8.310 nan 0.000 0.485 9 Y N 2.409 122.581 120.300 -0.212 0.000 2.509 9 Y HA 0.107 4.657 4.550 -0.000 0.000 0.293 9 Y C 1.584 177.552 175.900 0.113 0.000 1.133 9 Y CA 0.678 58.763 58.100 -0.025 0.000 1.283 9 Y CB 0.176 38.666 38.460 0.050 0.000 1.001 9 Y HN 0.648 nan 8.280 nan 0.000 0.555 10 E N -0.292 120.003 120.200 0.159 0.000 2.437 10 E HA 0.169 4.519 4.350 -0.000 0.000 0.195 10 E C -0.193 176.356 176.600 -0.086 0.000 1.029 10 E CA 0.053 56.502 56.400 0.082 0.000 0.948 10 E CB 0.308 30.083 29.700 0.124 0.000 1.082 10 E HN 0.214 nan 8.360 nan 0.000 0.456 11 K N -0.487 119.820 120.400 -0.155 0.000 2.466 11 K HA 0.415 4.734 4.320 -0.000 0.000 0.260 11 K C -1.262 175.209 176.600 -0.214 0.000 1.011 11 K CA -1.029 55.151 56.287 -0.179 0.000 0.871 11 K CB 1.349 33.798 32.500 -0.084 0.000 1.404 11 K HN -0.116 nan 8.250 nan 0.000 0.450 12 Y N 1.213 121.611 120.300 0.164 0.000 2.341 12 Y HA 0.241 4.791 4.550 -0.000 0.000 0.340 12 Y C 0.106 176.174 175.900 0.280 0.000 0.997 12 Y CA -0.705 57.542 58.100 0.245 0.000 1.149 12 Y CB 0.730 39.411 38.460 0.368 0.000 1.171 12 Y HN 0.300 nan 8.280 nan 0.000 0.494 13 N N 3.440 122.284 118.700 0.241 0.000 2.456 13 N HA 0.118 4.857 4.740 -0.000 0.000 0.288 13 N C -0.498 174.842 175.510 -0.283 0.000 1.059 13 N CA -0.617 52.420 53.050 -0.022 0.000 0.946 13 N CB 1.142 39.562 38.487 -0.111 0.000 1.150 13 N HN 0.675 nan 8.380 nan 0.000 0.479 14 N N 0.606 118.757 118.700 -0.914 0.000 2.354 14 N HA -0.050 4.690 4.740 -0.000 0.000 0.246 14 N C 1.110 176.365 175.510 -0.425 0.000 1.285 14 N CA -0.552 51.616 53.050 -1.469 0.000 0.925 14 N CB 0.975 38.559 38.487 -1.504 0.000 1.174 14 N HN 0.661 nan 8.380 nan 0.000 0.478 15 W N 0.351 121.418 121.300 -0.388 0.000 2.338 15 W HA -0.231 4.429 4.660 -0.000 0.000 0.304 15 W C 1.465 177.964 176.519 -0.034 0.000 1.212 15 W CA 1.931 59.258 57.345 -0.031 0.000 1.264 15 W CB 0.069 29.575 29.460 0.077 0.000 1.142 15 W HN 0.773 nan 8.180 nan 0.000 0.512 16 E N -0.060 120.007 120.200 -0.221 0.000 2.070 16 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 16 E C 1.829 178.254 176.600 -0.291 0.000 1.004 16 E CA 2.573 58.810 56.400 -0.271 0.000 0.805 16 E CB -0.601 29.017 29.700 -0.137 0.000 0.744 16 E HN 0.130 nan 8.360 nan 0.000 0.451 17 T N 1.369 115.787 114.554 -0.228 0.000 2.821 17 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 17 T C 2.056 176.698 174.700 -0.096 0.000 1.046 17 T CA 1.212 63.232 62.100 -0.134 0.000 1.139 17 T CB -0.111 68.697 68.868 -0.100 0.000 0.871 17 T HN 0.190 nan 8.240 nan 0.000 0.454 18 I N 0.876 121.345 120.570 -0.168 0.000 2.202 18 I HA -0.124 4.046 4.170 -0.000 0.000 0.242 18 I C 2.754 178.706 176.117 -0.274 0.000 1.091 18 I CA 1.317 62.552 61.300 -0.109 0.000 1.368 18 I CB -0.362 37.624 38.000 -0.023 0.000 1.058 18 I HN 0.313 nan 8.210 nan 0.000 0.410 19 E N 1.588 121.315 120.200 -0.789 0.000 2.085 19 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 19 E C 2.241 178.580 176.600 -0.436 0.000 0.994 19 E CA 1.516 57.447 56.400 -0.782 0.000 0.801 19 E CB -0.058 29.082 29.700 -0.934 0.000 0.743 19 E HN 0.464 nan 8.360 nan 0.000 0.453 20 A N 0.543 123.173 122.820 -0.316 0.000 1.972 20 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 20 A C 1.857 179.325 177.584 -0.194 0.000 1.169 20 A CA 1.408 53.315 52.037 -0.217 0.000 0.635 20 A CB -1.128 17.782 19.000 -0.149 0.000 0.810 20 A HN 0.715 nan 8.150 nan 0.000 0.446 21 W N 1.761 122.847 121.300 -0.355 0.000 2.354 21 W HA -0.240 4.420 4.660 -0.000 0.000 0.315 21 W C 2.578 178.894 176.519 -0.339 0.000 1.206 21 W CA 3.223 60.318 57.345 -0.417 0.000 1.290 21 W CB -0.830 28.267 29.460 -0.604 0.000 1.152 21 W HN 0.403 nan 8.180 nan 0.000 0.489 22 T N -0.305 114.002 114.554 -0.412 0.000 2.699 22 T HA -0.355 3.995 4.350 -0.000 0.000 0.268 22 T C 1.949 176.290 174.700 -0.598 0.000 1.036 22 T CA 1.910 63.620 62.100 -0.650 0.000 1.147 22 T CB -0.747 67.874 68.868 -0.412 0.000 0.862 22 T HN 0.197 nan 8.240 nan 0.000 0.446 23 K N 1.221 121.330 120.400 -0.485 0.000 2.002 23 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 23 K C 2.511 178.911 176.600 -0.334 0.000 1.048 23 K CA 1.852 57.916 56.287 -0.372 0.000 0.930 23 K CB -0.586 31.736 32.500 -0.297 0.000 0.714 23 K HN 0.656 nan 8.250 nan 0.000 0.438 24 Q N 0.406 119.999 119.800 -0.344 0.000 1.990 24 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 24 Q C 2.087 177.880 176.000 -0.344 0.000 0.980 24 Q CA 1.589 57.218 55.803 -0.290 0.000 0.832 24 Q CB -0.113 28.487 28.738 -0.229 0.000 0.897 24 Q HN 0.177 nan 8.270 nan 0.000 0.427 25 V N 0.740 120.317 119.914 -0.562 0.000 2.688 25 V HA -0.242 3.878 4.120 -0.000 0.000 0.256 25 V C 1.850 177.715 176.094 -0.381 0.000 1.084 25 V CA 2.281 64.272 62.300 -0.516 0.000 1.103 25 V CB -0.467 30.835 31.823 -0.869 0.000 0.688 25 V HN 0.556 nan 8.190 nan 0.000 0.480 26 T N -0.312 114.008 114.554 -0.390 0.000 2.732 26 T HA -0.136 4.214 4.350 -0.000 0.000 0.261 26 T C 2.039 176.628 174.700 -0.185 0.000 1.040 26 T CA 1.750 63.690 62.100 -0.267 0.000 1.145 26 T CB -0.329 68.385 68.868 -0.256 0.000 0.866 26 T HN 0.769 nan 8.240 nan 0.000 0.427 27 S N 1.813 117.406 115.700 -0.179 0.000 2.399 27 S HA -0.127 4.342 4.470 -0.000 0.000 0.231 27 S C 1.814 176.350 174.600 -0.106 0.000 1.022 27 S CA 1.193 59.317 58.200 -0.126 0.000 0.983 27 S CB -0.451 62.679 63.200 -0.117 0.000 0.803 27 S HN 0.577 nan 8.310 nan 0.000 0.480 28 E N 1.536 121.662 120.200 -0.122 0.000 2.274 28 E HA 0.071 4.421 4.350 -0.000 0.000 0.194 28 E C 0.103 176.657 176.600 -0.075 0.000 0.996 28 E CA 0.589 56.935 56.400 -0.090 0.000 0.840 28 E CB -0.038 29.608 29.700 -0.090 0.000 0.772 28 E HN 0.647 nan 8.360 nan 0.000 0.491 29 N N 0.894 119.537 118.700 -0.096 0.000 2.703 29 N HA 0.084 4.824 4.740 -0.000 0.000 0.283 29 N C -2.285 173.173 175.510 -0.087 0.000 1.851 29 N CA -0.701 52.302 53.050 -0.078 0.000 0.826 29 N CB 1.299 39.735 38.487 -0.086 0.000 1.239 29 N HN 0.067 nan 8.380 nan 0.000 0.495 30 P HA -0.074 nan 4.420 nan 0.000 0.225 30 P C 0.150 177.416 177.300 -0.057 0.000 1.148 30 P CA 1.192 64.253 63.100 -0.065 0.000 0.779 30 P CB 0.467 32.136 31.700 -0.051 0.000 0.780 31 D N -1.260 119.107 120.400 -0.055 0.000 2.369 31 D HA 0.101 4.740 4.640 -0.000 0.000 0.211 31 D C 1.367 177.608 176.300 -0.098 0.000 1.077 31 D CA 0.044 54.011 54.000 -0.054 0.000 0.842 31 D CB 0.516 41.300 40.800 -0.027 0.000 0.947 31 D HN 0.188 nan 8.370 nan 0.000 0.509 32 L N -0.487 120.663 121.223 -0.121 0.000 2.953 32 L HA 0.350 4.690 4.340 -0.000 0.000 0.258 32 L C -0.290 176.495 176.870 -0.142 0.000 1.100 32 L CA 0.427 55.153 54.840 -0.191 0.000 0.971 32 L CB 0.984 42.908 42.059 -0.226 0.000 1.474 32 L HN -0.251 nan 8.230 nan 0.000 0.540 33 I N -0.556 119.946 120.570 -0.114 0.000 2.509 33 I HA 0.460 4.630 4.170 -0.000 0.000 0.293 33 I C -0.450 175.618 176.117 -0.082 0.000 1.020 33 I CA -0.519 60.720 61.300 -0.102 0.000 1.088 33 I CB 1.984 39.899 38.000 -0.141 0.000 1.267 33 I HN -0.156 nan 8.210 nan 0.000 0.430 34 S N 4.897 120.567 115.700 -0.050 0.000 2.536 34 S HA 0.660 5.130 4.470 -0.000 0.000 0.287 34 S C -0.972 173.633 174.600 0.008 0.000 1.101 34 S CA -0.668 57.523 58.200 -0.014 0.000 0.950 34 S CB 1.735 64.949 63.200 0.023 0.000 1.056 34 S HN 0.671 nan 8.310 nan 0.000 0.481 35 R N 1.838 122.345 120.500 0.012 0.000 2.628 35 R HA 0.726 5.065 4.340 -0.000 0.000 0.288 35 R C -1.211 175.160 176.300 0.119 0.000 0.980 35 R CA -0.374 55.751 56.100 0.042 0.000 0.891 35 R CB 1.559 31.817 30.300 -0.070 0.000 1.188 35 R HN 0.762 nan 8.270 nan 0.000 0.450 36 T N 0.132 114.806 114.554 0.200 0.000 2.864 36 T HA 0.738 5.088 4.350 -0.000 0.000 0.299 36 T C -0.960 173.901 174.700 0.268 0.000 1.166 36 T CA -0.959 61.274 62.100 0.222 0.000 1.007 36 T CB 1.801 70.788 68.868 0.197 0.000 1.219 36 T HN 0.597 nan 8.240 nan 0.000 0.506 37 A N 1.491 124.415 122.820 0.173 0.000 2.271 37 A HA 0.670 4.989 4.320 -0.000 0.000 0.317 37 A C 1.068 178.674 177.584 0.036 0.000 1.245 37 A CA -1.153 50.893 52.037 0.014 0.000 0.857 37 A CB -0.164 18.755 19.000 -0.135 0.000 1.175 37 A HN 1.114 nan 8.150 nan 0.000 0.512 38 I N 0.300 120.882 120.570 0.020 0.000 3.684 38 I HA 0.503 4.673 4.170 -0.000 0.000 0.304 38 I C 0.633 176.777 176.117 0.046 0.000 1.278 38 I CA 0.500 61.838 61.300 0.062 0.000 1.272 38 I CB -0.325 37.688 38.000 0.022 0.000 1.029 38 I HN 0.676 nan 8.210 nan 0.000 0.458 39 G N 1.067 109.863 108.800 -0.008 0.000 2.345 39 G HA2 0.314 4.274 3.960 -0.000 0.000 0.285 39 G HA3 0.314 4.274 3.960 -0.000 0.000 0.285 39 G C -0.907 173.957 174.900 -0.061 0.000 1.297 39 G CA -0.082 45.006 45.100 -0.021 0.000 0.875 39 G HN 0.309 nan 8.290 nan 0.000 0.506 40 T N -1.814 112.707 114.554 -0.056 0.000 2.907 40 T HA 0.772 5.122 4.350 -0.000 0.000 0.292 40 T C 0.625 175.288 174.700 -0.062 0.000 1.043 40 T CA 0.380 62.439 62.100 -0.069 0.000 1.003 40 T CB 1.473 70.303 68.868 -0.063 0.000 1.084 40 T HN 1.537 nan 8.240 nan 0.000 0.483 41 T N -0.333 114.182 114.554 -0.063 0.000 2.770 41 T HA 0.336 4.686 4.350 -0.000 0.000 0.281 41 T C 0.938 175.640 174.700 0.003 0.000 0.981 41 T CA -0.733 61.349 62.100 -0.030 0.000 0.955 41 T CB 0.165 69.007 68.868 -0.045 0.000 1.060 41 T HN 0.547 nan 8.240 nan 0.000 0.531 42 F N 0.511 120.424 119.950 -0.062 0.000 2.126 42 F HA 0.087 4.614 4.527 -0.000 0.000 0.299 42 F C 1.595 177.371 175.800 -0.039 0.000 1.096 42 F CA 1.332 59.304 58.000 -0.047 0.000 1.255 42 F CB -0.439 38.537 39.000 -0.039 0.000 0.997 42 F HN 0.379 nan 8.300 nan 0.000 0.479 43 L N 0.127 121.322 121.223 -0.047 0.000 2.645 43 L HA 0.289 4.629 4.340 -0.000 0.000 0.234 43 L C 1.666 178.469 176.870 -0.113 0.000 1.165 43 L CA 0.476 55.242 54.840 -0.124 0.000 0.944 43 L CB -0.952 41.134 42.059 0.046 0.000 1.149 43 L HN 0.462 nan 8.230 nan 0.000 0.446 44 G N -0.357 108.369 108.800 -0.125 0.000 2.184 44 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.264 44 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.264 44 G C 0.344 175.221 174.900 -0.038 0.000 0.975 44 G CA -0.100 44.950 45.100 -0.084 0.000 0.642 44 G HN 0.473 nan 8.290 nan 0.000 0.536 45 N N 0.646 119.333 118.700 -0.022 0.000 2.453 45 N HA 0.127 4.867 4.740 -0.000 0.000 0.253 45 N C 0.113 175.601 175.510 -0.038 0.000 1.252 45 N CA 0.278 53.340 53.050 0.022 0.000 0.917 45 N CB 0.190 38.678 38.487 0.002 0.000 1.117 45 N HN 0.507 nan 8.380 nan 0.000 0.442 46 N N 0.644 119.317 118.700 -0.045 0.000 2.472 46 N HA 0.229 4.969 4.740 -0.000 0.000 0.277 46 N C -0.283 175.024 175.510 -0.339 0.000 1.081 46 N CA -0.242 52.648 53.050 -0.268 0.000 0.973 46 N CB 1.073 39.242 38.487 -0.530 0.000 1.105 46 N HN 0.375 nan 8.380 nan 0.000 0.470 47 I N 3.752 124.177 120.570 -0.242 0.000 2.243 47 I HA 0.092 4.262 4.170 -0.000 0.000 0.297 47 I C -0.324 175.746 176.117 -0.079 0.000 1.161 47 I CA -0.375 60.855 61.300 -0.117 0.000 1.298 47 I CB -0.637 37.326 38.000 -0.062 0.000 1.475 47 I HN 0.405 nan 8.210 nan 0.000 0.561 48 Y N 5.224 125.652 120.300 0.214 0.000 2.457 48 Y HA 0.265 4.815 4.550 -0.000 0.000 0.341 48 Y C 0.102 176.074 175.900 0.120 0.000 1.240 48 Y CA -0.071 58.131 58.100 0.169 0.000 1.437 48 Y CB 0.404 38.985 38.460 0.202 0.000 1.328 48 Y HN 0.377 nan 8.280 nan 0.000 0.588 49 L N 3.297 124.684 121.223 0.273 0.000 2.436 49 L HA 0.567 4.907 4.340 -0.000 0.000 0.268 49 L C -1.633 175.338 176.870 0.169 0.000 0.974 49 L CA -0.557 54.370 54.840 0.145 0.000 0.826 49 L CB 1.513 43.573 42.059 0.002 0.000 1.291 49 L HN 0.523 nan 8.230 nan 0.000 0.406 50 L N 4.338 125.649 121.223 0.146 0.000 2.322 50 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 50 L C -0.284 176.669 176.870 0.138 0.000 1.014 50 L CA -0.624 54.276 54.840 0.101 0.000 0.815 50 L CB 1.715 43.800 42.059 0.044 0.000 1.247 50 L HN 0.555 nan 8.230 nan 0.000 0.421 51 K N 3.289 123.744 120.400 0.091 0.000 2.347 51 K HA 0.436 4.756 4.320 -0.000 0.000 0.262 51 K C -1.243 175.329 176.600 -0.048 0.000 1.052 51 K CA -0.513 55.749 56.287 -0.041 0.000 0.946 51 K CB 1.093 33.575 32.500 -0.031 0.000 1.220 51 K HN 0.352 nan 8.250 nan 0.000 0.450 52 V N 3.258 123.177 119.914 0.009 0.000 2.364 52 V HA 0.695 4.814 4.120 -0.000 0.000 0.272 52 V C 0.456 176.564 176.094 0.024 0.000 1.036 52 V CA -0.328 61.995 62.300 0.038 0.000 0.880 52 V CB 0.817 32.728 31.823 0.147 0.000 0.991 52 V HN 0.973 nan 8.190 nan 0.000 0.460 53 G N 3.750 112.504 108.800 -0.077 0.000 2.376 53 G HA2 0.230 4.190 3.960 -0.000 0.000 0.302 53 G HA3 0.230 4.190 3.960 -0.000 0.000 0.302 53 G C -1.159 173.642 174.900 -0.166 0.000 1.586 53 G CA -1.075 43.965 45.100 -0.101 0.000 0.907 53 G HN 0.645 nan 8.290 nan 0.000 0.655 54 K N 1.622 121.897 120.400 -0.209 0.000 2.382 54 K HA 0.319 4.639 4.320 -0.000 0.000 0.286 54 K C -2.013 174.549 176.600 -0.063 0.000 1.062 54 K CA -1.115 55.074 56.287 -0.163 0.000 1.000 54 K CB 0.218 32.658 32.500 -0.100 0.000 0.954 54 K HN 0.090 nan 8.250 nan 0.000 0.470 55 P HA -0.077 nan 4.420 nan 0.000 0.250 55 P C -0.829 176.471 177.300 -0.000 0.000 1.161 55 P CA 0.386 63.474 63.100 -0.020 0.000 0.863 55 P CB 0.469 32.159 31.700 -0.017 0.000 0.827 56 G N 4.045 112.851 108.800 0.010 0.000 2.753 56 G HA2 0.434 4.394 3.960 -0.000 0.000 0.282 56 G HA3 0.434 4.394 3.960 -0.000 0.000 0.282 56 G C -3.041 171.875 174.900 0.028 0.000 1.512 56 G CA -1.474 43.638 45.100 0.020 0.000 1.076 56 G HN 0.110 nan 8.290 nan 0.000 0.545 57 P HA -0.040 nan 4.420 nan 0.000 0.259 57 P C 0.663 177.985 177.300 0.037 0.000 1.155 57 P CA 0.952 64.072 63.100 0.033 0.000 0.759 57 P CB 0.308 32.024 31.700 0.027 0.000 0.753 58 N N 1.528 120.256 118.700 0.045 0.000 1.327 58 N HA -0.219 4.520 4.740 -0.000 0.000 0.169 58 N C -1.139 174.405 175.510 0.056 0.000 0.889 58 N CA 1.127 54.206 53.050 0.049 0.000 1.043 58 N CB -0.890 37.620 38.487 0.039 0.000 1.357 58 N HN 0.754 nan 8.380 nan 0.000 0.510 59 K N -1.637 118.795 120.400 0.052 0.000 7.055 59 K HA -0.131 4.189 4.320 -0.000 0.000 0.623 59 K C -3.078 173.565 176.600 0.071 0.000 2.571 59 K CA 0.258 56.579 56.287 0.057 0.000 1.982 59 K CB -1.299 31.233 32.500 0.053 0.000 2.344 59 K HN 0.443 nan 8.250 nan 0.000 0.202 60 P HA 0.188 nan 4.420 nan 0.000 0.273 60 P C -0.569 176.788 177.300 0.095 0.000 1.258 60 P CA 0.377 63.526 63.100 0.082 0.000 0.802 60 P CB 0.676 32.418 31.700 0.069 0.000 1.040 61 A N -0.340 122.550 122.820 0.117 0.000 2.593 61 A HA 0.804 5.124 4.320 -0.000 0.000 0.290 61 A C -1.121 176.512 177.584 0.081 0.000 1.126 61 A CA -0.708 51.408 52.037 0.132 0.000 0.695 61 A CB 1.232 20.448 19.000 0.360 0.000 1.290 61 A HN 0.435 nan 8.150 nan 0.000 0.414 62 I N -0.081 120.472 120.570 -0.028 0.000 2.722 62 I HA 0.470 4.639 4.170 -0.000 0.000 0.295 62 I C -1.651 174.425 176.117 -0.068 0.000 1.161 62 I CA -0.308 60.872 61.300 -0.201 0.000 1.032 62 I CB 2.352 39.906 38.000 -0.742 0.000 1.244 62 I HN 0.677 nan 8.210 nan 0.000 0.421 63 F N 6.843 126.749 119.950 -0.074 0.000 2.507 63 F HA 0.698 5.225 4.527 -0.000 0.000 0.325 63 F C -0.724 175.001 175.800 -0.125 0.000 1.116 63 F CA -0.558 57.478 58.000 0.061 0.000 0.930 63 F CB 1.754 40.908 39.000 0.257 0.000 1.146 63 F HN 0.364 nan 8.300 nan 0.000 0.447 64 M N 6.350 125.696 119.600 -0.424 0.000 2.326 64 M HA 0.374 4.854 4.480 -0.000 0.000 0.292 64 M C -2.250 173.840 176.300 -0.351 0.000 1.081 64 M CA -0.396 54.738 55.300 -0.277 0.000 0.919 64 M CB 1.789 34.323 32.600 -0.110 0.000 1.634 64 M HN 0.728 nan 8.290 nan 0.000 0.451 65 D N 3.140 123.458 120.400 -0.137 0.000 2.490 65 D HA 0.754 5.394 4.640 -0.000 0.000 0.232 65 D C -1.312 175.030 176.300 0.070 0.000 1.053 65 D CA -0.450 53.558 54.000 0.014 0.000 0.914 65 D CB 1.988 42.989 40.800 0.336 0.000 1.431 65 D HN 0.662 nan 8.370 nan 0.000 0.483 66 c N -0.795 117.848 118.600 0.072 0.000 3.213 66 c HA 0.890 5.460 4.570 -0.000 0.000 0.319 66 c C 1.148 175.160 174.090 -0.130 0.000 1.386 66 c CA -0.023 56.304 56.329 -0.003 0.000 1.494 66 c CB 0.971 43.493 42.510 0.020 0.000 1.905 66 c HN 1.157 nan 8.230 nan 0.000 0.456 67 G N 0.206 108.749 108.800 -0.427 0.000 2.198 67 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 67 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 67 G C 0.356 175.179 174.900 -0.129 0.000 1.025 67 G CA 0.656 45.317 45.100 -0.732 0.000 0.769 67 G HN 0.654 nan 8.290 nan 0.000 0.507 68 F N 0.459 120.243 119.950 -0.276 0.000 2.095 68 F HA 0.080 4.607 4.527 -0.000 0.000 0.298 68 F C 1.902 177.590 175.800 -0.187 0.000 1.104 68 F CA 1.848 59.697 58.000 -0.251 0.000 1.232 68 F CB -0.062 38.672 39.000 -0.443 0.000 0.987 68 F HN 0.458 nan 8.300 nan 0.000 0.475 69 H N -1.705 117.534 119.070 0.283 0.000 2.476 69 H HA 0.465 5.021 4.556 -0.000 0.000 0.328 69 H C 0.952 176.489 175.328 0.347 0.000 1.073 69 H CA -0.252 55.954 56.048 0.264 0.000 1.229 69 H CB 1.536 31.448 29.762 0.250 0.000 1.432 69 H HN 0.113 nan 8.280 nan 0.000 0.477 70 A N 3.917 127.035 122.820 0.496 0.000 1.884 70 A HA -0.279 4.040 4.320 -0.000 0.000 0.219 70 A C 2.159 180.158 177.584 0.691 0.000 1.197 70 A CA 2.075 54.492 52.037 0.634 0.000 0.637 70 A CB -0.458 18.919 19.000 0.627 0.000 0.827 70 A HN 0.900 nan 8.150 nan 0.000 0.450 71 R N 0.142 120.854 120.500 0.353 0.000 2.323 71 R HA 0.050 4.390 4.340 -0.000 0.000 0.198 71 R C -0.275 176.140 176.300 0.192 0.000 0.988 71 R CA 0.914 57.077 56.100 0.105 0.000 1.041 71 R CB -0.321 29.829 30.300 -0.251 0.000 0.926 71 R HN 0.542 nan 8.270 nan 0.000 0.476 72 E N 0.947 121.435 120.200 0.480 0.000 2.232 72 E HA 0.002 4.352 4.350 -0.000 0.000 0.296 72 E C -0.243 176.793 176.600 0.726 0.000 1.372 72 E CA -0.561 56.198 56.400 0.600 0.000 1.527 72 E CB -0.001 30.045 29.700 0.575 0.000 1.424 72 E HN 0.319 nan 8.360 nan 0.000 0.485 73 W N 0.483 121.939 121.300 0.260 0.000 2.305 73 W HA -0.229 4.431 4.660 -0.000 0.000 0.308 73 W C 1.880 178.617 176.519 0.363 0.000 1.226 73 W CA 0.427 57.842 57.345 0.117 0.000 1.253 73 W CB -0.658 28.511 29.460 -0.485 0.000 1.146 73 W HN 0.413 nan 8.180 nan 0.000 0.507 74 I N 0.139 121.073 120.570 0.608 0.000 2.423 74 I HA -0.271 3.899 4.170 -0.000 0.000 0.254 74 I C 2.634 179.066 176.117 0.526 0.000 1.151 74 I CA 1.972 63.635 61.300 0.605 0.000 1.421 74 I CB -1.016 37.250 38.000 0.444 0.000 1.079 74 I HN -0.079 nan 8.210 nan 0.000 0.431 75 S N -0.046 115.963 115.700 0.516 0.000 2.343 75 S HA -0.276 4.194 4.470 -0.000 0.000 0.219 75 S C 2.126 176.955 174.600 0.382 0.000 1.033 75 S CA 1.846 60.289 58.200 0.406 0.000 1.014 75 S CB -0.527 62.847 63.200 0.290 0.000 0.915 75 S HN 0.656 nan 8.310 nan 0.000 0.435 76 H N 1.546 120.756 119.070 0.233 0.000 2.319 76 H HA 0.057 4.613 4.556 -0.000 0.000 0.297 76 H C 2.476 177.902 175.328 0.164 0.000 1.097 76 H CA 1.582 57.698 56.048 0.113 0.000 1.285 76 H CB -0.956 28.740 29.762 -0.110 0.000 1.368 76 H HN 0.515 nan 8.280 nan 0.000 0.495 77 A N 0.499 123.577 122.820 0.430 0.000 1.940 77 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 77 A C 2.207 179.967 177.584 0.293 0.000 1.176 77 A CA 1.666 53.906 52.037 0.339 0.000 0.631 77 A CB -1.037 18.199 19.000 0.394 0.000 0.814 77 A HN 0.438 nan 8.150 nan 0.000 0.446 78 F N 0.079 120.177 119.950 0.246 0.000 2.171 78 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 78 F C 2.411 178.373 175.800 0.270 0.000 1.090 78 F CA 1.370 59.507 58.000 0.227 0.000 1.293 78 F CB -0.663 38.434 39.000 0.160 0.000 1.013 78 F HN 0.286 nan 8.300 nan 0.000 0.486 79 c N 0.298 118.893 118.600 -0.009 0.000 2.422 79 c HA -0.159 4.411 4.570 -0.000 0.000 0.279 79 c C 2.692 176.813 174.090 0.052 0.000 1.305 79 c CA 1.229 57.548 56.329 -0.017 0.000 1.757 79 c CB -1.201 41.373 42.510 0.106 0.000 1.962 79 c HN 0.564 nan 8.230 nan 0.000 0.499 80 Q N -1.411 118.395 119.800 0.010 0.000 2.096 80 Q HA -0.150 4.190 4.340 -0.000 0.000 0.197 80 Q C 2.252 178.360 176.000 0.179 0.000 0.964 80 Q CA 1.169 56.918 55.803 -0.089 0.000 0.838 80 Q CB -0.248 28.264 28.738 -0.378 0.000 0.906 80 Q HN 0.812 nan 8.270 nan 0.000 0.444 81 W N 0.718 121.957 121.300 -0.101 0.000 2.358 81 W HA -0.244 4.416 4.660 -0.000 0.000 0.303 81 W C 1.784 178.105 176.519 -0.330 0.000 1.208 81 W CA 1.217 58.414 57.345 -0.247 0.000 1.274 81 W CB -0.372 28.986 29.460 -0.171 0.000 1.138 81 W HN 0.157 nan 8.180 nan 0.000 0.515 82 F N 1.292 121.063 119.950 -0.299 0.000 2.043 82 F HA -0.329 4.197 4.527 -0.000 0.000 0.297 82 F C 2.271 177.940 175.800 -0.219 0.000 1.121 82 F CA 3.085 60.891 58.000 -0.323 0.000 1.199 82 F CB -0.960 37.764 39.000 -0.460 0.000 0.968 82 F HN -0.304 nan 8.300 nan 0.000 0.478 83 V N 1.496 121.420 119.914 0.017 0.000 2.282 83 V HA -0.370 3.749 4.120 -0.000 0.000 0.249 83 V C 2.608 178.608 176.094 -0.158 0.000 1.057 83 V CA 2.378 64.701 62.300 0.039 0.000 1.032 83 V CB -1.003 31.093 31.823 0.456 0.000 0.645 83 V HN 0.412 nan 8.190 nan 0.000 0.447 84 R N -0.011 120.319 120.500 -0.283 0.000 2.112 84 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 84 R C 2.329 178.273 176.300 -0.594 0.000 1.137 84 R CA 2.130 57.825 56.100 -0.675 0.000 0.944 84 R CB -0.275 29.047 30.300 -1.630 0.000 0.857 84 R HN 0.499 nan 8.270 nan 0.000 0.435 85 E N 0.094 119.907 120.200 -0.645 0.000 2.106 85 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 85 E C 1.863 178.234 176.600 -0.383 0.000 0.984 85 E CA 1.176 57.281 56.400 -0.492 0.000 0.806 85 E CB -0.237 29.222 29.700 -0.402 0.000 0.750 85 E HN 0.496 nan 8.360 nan 0.000 0.458 86 A N 1.176 123.701 122.820 -0.492 0.000 1.972 86 A HA -0.139 4.180 4.320 -0.000 0.000 0.219 86 A C 2.474 179.960 177.584 -0.164 0.000 1.169 86 A CA 1.791 53.597 52.037 -0.384 0.000 0.635 86 A CB -0.572 18.107 19.000 -0.534 0.000 0.810 86 A HN 0.221 nan 8.150 nan 0.000 0.446 87 V N -2.607 117.209 119.914 -0.164 0.000 2.649 87 V HA 0.038 4.158 4.120 -0.000 0.000 0.248 87 V C 1.995 178.070 176.094 -0.031 0.000 1.054 87 V CA 1.375 63.637 62.300 -0.063 0.000 1.073 87 V CB -0.681 31.103 31.823 -0.066 0.000 0.699 87 V HN 0.409 nan 8.190 nan 0.000 0.463 88 L N 1.610 122.753 121.223 -0.133 0.000 2.478 88 L HA 0.050 4.390 4.340 -0.000 0.000 0.223 88 L C 2.351 179.150 176.870 -0.119 0.000 1.140 88 L CA 1.597 56.337 54.840 -0.167 0.000 0.842 88 L CB -0.597 41.302 42.059 -0.266 0.000 0.953 88 L HN 0.692 nan 8.230 nan 0.000 0.452 89 T N -5.917 108.633 114.554 -0.008 0.000 2.975 89 T HA 0.015 4.365 4.350 -0.000 0.000 0.261 89 T C 0.318 175.102 174.700 0.141 0.000 0.984 89 T CA -0.308 61.837 62.100 0.075 0.000 0.911 89 T CB -0.227 68.627 68.868 -0.023 0.000 1.127 89 T HN 0.051 nan 8.240 nan 0.000 0.514 90 Y N 2.845 123.164 120.300 0.031 0.000 2.569 90 Y HA 0.441 4.991 4.550 -0.000 0.000 0.332 90 Y C 1.376 177.241 175.900 -0.058 0.000 1.120 90 Y CA 0.621 58.703 58.100 -0.029 0.000 1.416 90 Y CB -0.097 38.332 38.460 -0.051 0.000 1.210 90 Y HN 0.450 nan 8.280 nan 0.000 0.528 91 G N 3.866 112.191 108.800 -0.792 0.000 2.194 91 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.236 91 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.236 91 G C 0.236 174.704 174.900 -0.719 0.000 0.987 91 G CA 0.581 45.199 45.100 -0.804 0.000 0.635 91 G HN 0.689 nan 8.290 nan 0.000 0.520 92 Y N -0.383 119.778 120.300 -0.232 0.000 2.769 92 Y HA 0.452 5.001 4.550 -0.000 0.000 0.266 92 Y C 1.228 177.038 175.900 -0.149 0.000 1.091 92 Y CA 0.340 58.345 58.100 -0.158 0.000 1.272 92 Y CB 0.572 38.961 38.460 -0.119 0.000 1.469 92 Y HN 0.161 nan 8.280 nan 0.000 0.475 93 E N 2.145 122.362 120.200 0.027 0.000 2.113 93 E HA 0.242 4.591 4.350 -0.000 0.000 0.273 93 E C -0.201 176.323 176.600 -0.126 0.000 0.924 93 E CA -0.137 56.243 56.400 -0.034 0.000 0.764 93 E CB 1.322 31.022 29.700 -0.001 0.000 1.104 93 E HN 0.316 nan 8.360 nan 0.000 0.406 94 S N 3.997 119.582 115.700 -0.191 0.000 2.650 94 S HA 0.022 4.492 4.470 -0.000 0.000 0.251 94 S C 0.844 175.235 174.600 -0.349 0.000 1.325 94 S CA 0.287 58.297 58.200 -0.316 0.000 0.967 94 S CB 0.535 63.485 63.200 -0.416 0.000 1.000 94 S HN 0.824 nan 8.310 nan 0.000 0.584 95 H N -1.060 117.770 119.070 -0.399 0.000 4.702 95 H HA -0.228 4.328 4.556 -0.000 0.000 0.069 95 H C 1.354 175.872 175.328 -1.351 0.000 0.593 95 H CA 2.057 57.602 56.048 -0.840 0.000 1.050 95 H CB -1.834 27.603 29.762 -0.543 0.000 0.788 95 H HN 0.628 nan 8.280 nan 0.000 0.820 96 M N 1.489 120.743 119.600 -0.575 0.000 2.213 96 M HA -0.067 4.412 4.480 -0.000 0.000 0.263 96 M C 2.112 178.370 176.300 -0.070 0.000 1.062 96 M CA 2.613 57.746 55.300 -0.277 0.000 1.105 96 M CB -0.244 32.319 32.600 -0.062 0.000 1.385 96 M HN 0.427 nan 8.290 nan 0.000 0.417 97 T N -0.232 114.255 114.554 -0.112 0.000 2.777 97 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 97 T C 1.634 176.381 174.700 0.078 0.000 1.040 97 T CA 1.633 63.730 62.100 -0.005 0.000 1.141 97 T CB -0.300 68.383 68.868 -0.308 0.000 0.868 97 T HN 0.629 nan 8.240 nan 0.000 0.444 98 E N 0.663 120.799 120.200 -0.105 0.000 2.047 98 E HA -0.114 4.235 4.350 -0.000 0.000 0.191 98 E C 1.820 178.531 176.600 0.184 0.000 0.987 98 E CA 1.014 57.406 56.400 -0.012 0.000 0.799 98 E CB -0.356 29.292 29.700 -0.086 0.000 0.752 98 E HN 0.630 nan 8.360 nan 0.000 0.449 99 F N 0.976 121.020 119.950 0.156 0.000 2.065 99 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 99 F C 2.379 178.281 175.800 0.170 0.000 1.112 99 F CA 0.597 58.703 58.000 0.177 0.000 1.212 99 F CB -0.212 38.921 39.000 0.221 0.000 0.975 99 F HN 0.072 nan 8.300 nan 0.000 0.476 100 L N -0.349 121.077 121.223 0.338 0.000 2.217 100 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 100 L C 1.950 178.880 176.870 0.100 0.000 1.107 100 L CA 0.514 55.449 54.840 0.158 0.000 0.783 100 L CB -0.667 41.364 42.059 -0.047 0.000 0.919 100 L HN 0.174 nan 8.230 nan 0.000 0.442 101 N N 0.362 119.174 118.700 0.185 0.000 2.171 101 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 101 N C 1.851 177.427 175.510 0.111 0.000 1.021 101 N CA 1.099 54.239 53.050 0.149 0.000 0.854 101 N CB 0.019 38.602 38.487 0.159 0.000 0.994 101 N HN 0.117 nan 8.380 nan 0.000 0.426 102 K N 0.430 120.915 120.400 0.141 0.000 2.076 102 K HA 0.129 4.449 4.320 -0.000 0.000 0.204 102 K C 0.501 177.169 176.600 0.112 0.000 1.051 102 K CA 0.621 56.983 56.287 0.125 0.000 0.949 102 K CB -0.011 32.581 32.500 0.153 0.000 0.726 102 K HN 0.178 nan 8.250 nan 0.000 0.443 103 L N -1.755 119.551 121.223 0.139 0.000 2.415 103 L HA 0.576 4.916 4.340 -0.000 0.000 0.256 103 L C -1.094 175.839 176.870 0.105 0.000 1.010 103 L CA -0.857 54.048 54.840 0.109 0.000 0.826 103 L CB 1.231 43.349 42.059 0.098 0.000 1.405 103 L HN -0.177 nan 8.230 nan 0.000 0.410 104 D N 0.977 121.400 120.400 0.039 0.000 2.313 104 D HA 0.413 5.053 4.640 -0.000 0.000 0.247 104 D C -1.275 175.014 176.300 -0.019 0.000 1.094 104 D CA 0.492 54.463 54.000 -0.048 0.000 0.925 104 D CB 2.138 42.815 40.800 -0.206 0.000 1.188 104 D HN 0.513 nan 8.370 nan 0.000 0.430 105 F N 1.949 121.809 119.950 -0.151 0.000 2.646 105 F HA 0.203 4.730 4.527 -0.000 0.000 0.364 105 F C -0.812 174.913 175.800 -0.124 0.000 1.137 105 F CA -0.801 57.167 58.000 -0.054 0.000 1.085 105 F CB 0.551 39.617 39.000 0.110 0.000 1.331 105 F HN 0.223 nan 8.300 nan 0.000 0.472 106 Y N 4.198 124.556 120.300 0.098 0.000 2.402 106 Y HA 0.413 4.962 4.550 -0.000 0.000 0.333 106 Y C -0.057 175.749 175.900 -0.157 0.000 1.076 106 Y CA -0.368 57.737 58.100 0.009 0.000 1.299 106 Y CB 0.866 39.358 38.460 0.054 0.000 1.197 106 Y HN 0.127 nan 8.280 nan 0.000 0.517 107 V N 6.300 126.251 119.914 0.062 0.000 2.407 107 V HA 0.241 4.361 4.120 -0.000 0.000 0.291 107 V C -0.520 175.553 176.094 -0.035 0.000 1.018 107 V CA -0.904 61.390 62.300 -0.010 0.000 0.842 107 V CB 1.710 33.616 31.823 0.140 0.000 0.996 107 V HN 0.618 nan 8.190 nan 0.000 0.426 108 L N 8.071 129.210 121.223 -0.140 0.000 2.321 108 L HA 0.403 4.743 4.340 -0.000 0.000 0.272 108 L C -1.536 175.387 176.870 0.089 0.000 1.050 108 L CA -1.869 52.965 54.840 -0.010 0.000 0.893 108 L CB 2.038 44.078 42.059 -0.033 0.000 1.272 108 L HN 0.427 nan 8.230 nan 0.000 0.435 109 P HA -0.184 nan 4.420 nan 0.000 0.215 109 P C -0.439 176.952 177.300 0.151 0.000 1.163 109 P CA 1.153 64.397 63.100 0.239 0.000 0.894 109 P CB 0.166 32.114 31.700 0.414 0.000 0.791 110 V N -1.035 118.984 119.914 0.175 0.000 2.509 110 V HA 0.115 4.235 4.120 -0.000 0.000 0.289 110 V C 0.712 176.784 176.094 -0.036 0.000 1.026 110 V CA -0.477 61.828 62.300 0.009 0.000 0.872 110 V CB 1.537 33.398 31.823 0.064 0.000 1.017 110 V HN -0.110 nan 8.190 nan 0.000 0.436 111 L N 3.897 125.097 121.223 -0.039 0.000 2.023 111 L HA 0.245 4.585 4.340 -0.000 0.000 0.205 111 L C 1.394 178.185 176.870 -0.130 0.000 1.073 111 L CA 1.884 56.687 54.840 -0.060 0.000 0.745 111 L CB -0.234 41.776 42.059 -0.081 0.000 0.900 111 L HN 0.712 nan 8.230 nan 0.000 0.435 112 N N 0.284 118.918 118.700 -0.109 0.000 3.124 112 N HA 0.085 4.824 4.740 -0.000 0.000 0.284 112 N C 0.945 176.462 175.510 0.013 0.000 1.209 112 N CA 0.192 53.220 53.050 -0.037 0.000 1.149 112 N CB -0.376 38.130 38.487 0.032 0.000 1.434 112 N HN 0.403 nan 8.380 nan 0.000 0.529 113 I N 0.114 120.581 120.570 -0.172 0.000 2.252 113 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 113 I C 1.408 177.451 176.117 -0.124 0.000 1.102 113 I CA 0.779 61.859 61.300 -0.367 0.000 1.385 113 I CB 0.040 37.498 38.000 -0.903 0.000 1.064 113 I HN 0.264 nan 8.210 nan 0.000 0.414 114 D N 0.991 121.363 120.400 -0.047 0.000 2.104 114 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 114 D C 2.256 178.642 176.300 0.143 0.000 0.994 114 D CA 1.733 55.759 54.000 0.044 0.000 0.830 114 D CB -0.646 40.194 40.800 0.066 0.000 0.959 114 D HN 0.407 nan 8.370 nan 0.000 0.452 115 G N -0.386 108.551 108.800 0.229 0.000 2.402 115 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 115 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 115 G C 1.600 176.811 174.900 0.520 0.000 1.162 115 G CA 0.510 45.864 45.100 0.425 0.000 0.777 115 G HN 0.241 nan 8.290 nan 0.000 0.539 116 Y N 1.474 121.975 120.300 0.335 0.000 2.128 116 Y HA -0.113 4.437 4.550 -0.000 0.000 0.284 116 Y C 2.603 178.747 175.900 0.407 0.000 1.154 116 Y CA 1.275 59.600 58.100 0.376 0.000 1.149 116 Y CB -0.334 38.287 38.460 0.267 0.000 0.976 116 Y HN 0.195 nan 8.280 nan 0.000 0.505 117 I N -1.266 119.456 120.570 0.252 0.000 2.208 117 I HA -0.374 3.796 4.170 -0.000 0.000 0.245 117 I C 2.061 178.324 176.117 0.243 0.000 1.097 117 I CA 1.822 63.223 61.300 0.168 0.000 1.363 117 I CB -0.639 37.453 38.000 0.154 0.000 1.051 117 I HN 0.201 nan 8.210 nan 0.000 0.413 118 Y N 1.672 122.043 120.300 0.118 0.000 2.293 118 Y HA -0.248 4.301 4.550 -0.000 0.000 0.291 118 Y C 2.901 178.893 175.900 0.153 0.000 1.137 118 Y CA 1.834 59.967 58.100 0.055 0.000 1.202 118 Y CB -0.461 37.916 38.460 -0.138 0.000 0.990 118 Y HN 0.313 nan 8.280 nan 0.000 0.537 119 T N -4.037 110.735 114.554 0.363 0.000 2.962 119 T HA -0.200 4.149 4.350 -0.000 0.000 0.270 119 T C 1.562 176.397 174.700 0.226 0.000 1.088 119 T CA 1.210 63.498 62.100 0.314 0.000 1.127 119 T CB -0.676 68.499 68.868 0.511 0.000 0.883 119 T HN 0.436 nan 8.240 nan 0.000 0.493 120 W N 2.079 123.432 121.300 0.087 0.000 2.539 120 W HA 0.136 4.796 4.660 -0.000 0.000 0.281 120 W C 2.952 179.457 176.519 -0.023 0.000 1.220 120 W CA 1.129 58.496 57.345 0.037 0.000 1.332 120 W CB -0.220 29.130 29.460 -0.184 0.000 1.095 120 W HN 0.420 nan 8.180 nan 0.000 0.571 121 T N -3.397 111.239 114.554 0.137 0.000 3.044 121 T HA 0.131 4.481 4.350 -0.000 0.000 0.255 121 T C 1.525 176.124 174.700 -0.169 0.000 1.073 121 T CA 0.798 62.898 62.100 0.001 0.000 1.125 121 T CB 0.167 69.042 68.868 0.011 0.000 0.908 121 T HN -0.143 nan 8.240 nan 0.000 0.480 122 K N -0.127 120.040 120.400 -0.388 0.000 2.868 122 K HA 0.241 4.560 4.320 -0.000 0.000 0.197 122 K C -0.215 176.167 176.600 -0.363 0.000 1.543 122 K CA -0.013 55.987 56.287 -0.479 0.000 1.212 122 K CB 0.256 32.201 32.500 -0.925 0.000 1.840 122 K HN 0.154 nan 8.250 nan 0.000 0.571 123 N N 1.831 120.279 118.700 -0.420 0.000 2.682 123 N HA 0.109 4.849 4.740 -0.000 0.000 0.252 123 N C 0.462 176.018 175.510 0.077 0.000 1.081 123 N CA 0.053 53.065 53.050 -0.063 0.000 0.844 123 N CB 1.380 39.964 38.487 0.161 0.000 1.167 123 N HN -0.094 nan 8.380 nan 0.000 0.523 124 R N 2.784 123.261 120.500 -0.037 0.000 2.185 124 R HA 0.014 4.354 4.340 -0.000 0.000 0.247 124 R C 1.027 177.258 176.300 -0.115 0.000 1.159 124 R CA 1.680 57.692 56.100 -0.146 0.000 0.988 124 R CB -0.013 30.112 30.300 -0.291 0.000 0.871 124 R HN 0.508 nan 8.270 nan 0.000 0.458 125 M N -0.768 118.827 119.600 -0.009 0.000 2.431 125 M HA 0.076 4.556 4.480 -0.000 0.000 0.237 125 M C -0.279 176.030 176.300 0.015 0.000 1.130 125 M CA -0.409 54.867 55.300 -0.041 0.000 1.002 125 M CB -0.599 31.986 32.600 -0.024 0.000 1.524 125 M HN 0.193 nan 8.290 nan 0.000 0.482 126 W N 2.189 123.514 121.300 0.043 0.000 2.193 126 W HA -0.035 4.625 4.660 -0.000 0.000 0.338 126 W C 1.117 177.680 176.519 0.074 0.000 1.310 126 W CA 0.799 58.213 57.345 0.115 0.000 1.243 126 W CB 0.662 30.299 29.460 0.295 0.000 1.165 126 W HN 0.323 nan 8.180 nan 0.000 0.566 127 R N 3.142 123.208 120.500 -0.723 0.000 2.144 127 R HA 0.084 4.424 4.340 -0.000 0.000 0.195 127 R C 0.576 176.794 176.300 -0.137 0.000 1.077 127 R CA 0.213 56.104 56.100 -0.348 0.000 1.120 127 R CB 0.067 30.113 30.300 -0.422 0.000 1.060 127 R HN 0.315 nan 8.270 nan 0.000 0.520 128 K N 1.054 121.220 120.400 -0.390 0.000 2.332 128 K HA 0.104 4.424 4.320 -0.000 0.000 0.246 128 K C 0.303 177.109 176.600 0.343 0.000 1.066 128 K CA 0.228 56.529 56.287 0.022 0.000 0.898 128 K CB 0.250 32.726 32.500 -0.040 0.000 1.192 128 K HN 0.213 nan 8.250 nan 0.000 0.509 129 T N -0.890 113.819 114.554 0.260 0.000 2.732 129 T HA 0.179 4.529 4.350 -0.000 0.000 0.287 129 T C 0.683 175.514 174.700 0.217 0.000 0.993 129 T CA -0.615 61.604 62.100 0.198 0.000 0.966 129 T CB 0.540 69.439 68.868 0.053 0.000 1.047 129 T HN 0.333 nan 8.240 nan 0.000 0.527 130 R N 0.409 120.906 120.500 -0.006 0.000 2.696 130 R HA 0.307 4.647 4.340 -0.000 0.000 0.355 130 R C -0.152 175.838 176.300 -0.518 0.000 1.138 130 R CA -0.260 55.714 56.100 -0.211 0.000 1.059 130 R CB -0.001 30.156 30.300 -0.238 0.000 1.380 130 R HN 0.593 nan 8.270 nan 0.000 0.578 131 S N 1.495 116.791 115.700 -0.674 0.000 2.545 131 S HA 0.133 4.603 4.470 -0.000 0.000 0.275 131 S C 0.690 174.871 174.600 -0.698 0.000 1.299 131 S CA -0.382 57.002 58.200 -1.360 0.000 1.048 131 S CB 1.368 64.084 63.200 -0.807 0.000 0.938 131 S HN 0.327 nan 8.310 nan 0.000 0.496 132 T N 1.985 116.153 114.554 -0.643 0.000 2.926 132 T HA 0.218 4.567 4.350 -0.000 0.000 0.307 132 T C 0.094 174.729 174.700 -0.108 0.000 1.059 132 T CA -0.654 61.321 62.100 -0.209 0.000 1.122 132 T CB 0.181 69.029 68.868 -0.033 0.000 0.972 132 T HN 0.496 nan 8.240 nan 0.000 0.545 133 N N 0.302 118.971 118.700 -0.052 0.000 2.502 133 N HA 0.509 5.249 4.740 -0.000 0.000 0.280 133 N C -0.348 175.166 175.510 0.005 0.000 1.223 133 N CA -0.710 52.336 53.050 -0.007 0.000 0.966 133 N CB 1.473 39.935 38.487 -0.042 0.000 1.203 133 N HN 0.921 nan 8.380 nan 0.000 0.565 134 A N -0.109 122.726 122.820 0.026 0.000 2.444 134 A HA 0.429 4.749 4.320 -0.000 0.000 0.287 134 A C 1.055 178.638 177.584 -0.001 0.000 1.195 134 A CA 0.361 52.416 52.037 0.029 0.000 0.858 134 A CB -1.199 17.842 19.000 0.068 0.000 1.117 134 A HN 0.811 nan 8.150 nan 0.000 0.521 135 G N 1.997 110.797 108.800 0.002 0.000 2.366 135 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.299 135 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.299 135 G C 0.288 175.176 174.900 -0.021 0.000 1.020 135 G CA 1.057 46.154 45.100 -0.006 0.000 1.026 135 G HN 2.059 nan 8.290 nan 0.000 0.512 136 T N -2.527 112.011 114.554 -0.027 0.000 2.827 136 T HA 0.561 4.910 4.350 -0.000 0.000 0.328 136 T C 1.319 175.999 174.700 -0.034 0.000 1.598 136 T CA 0.958 63.035 62.100 -0.039 0.000 1.043 136 T CB 0.602 69.429 68.868 -0.069 0.000 1.447 136 T HN 0.980 nan 8.240 nan 0.000 0.491 137 T N -0.360 114.177 114.554 -0.029 0.000 3.088 137 T HA 0.161 4.511 4.350 -0.000 0.000 0.259 137 T C 1.092 175.776 174.700 -0.026 0.000 1.122 137 T CA 0.122 62.209 62.100 -0.022 0.000 1.095 137 T CB -0.773 68.087 68.868 -0.013 0.000 0.930 137 T HN 0.594 nan 8.240 nan 0.000 0.508 138 c N 3.313 121.892 118.600 -0.035 0.000 2.648 138 c HA 0.415 4.985 4.570 -0.000 0.000 0.415 138 c C 0.651 174.729 174.090 -0.020 0.000 1.366 138 c CA -1.168 55.146 56.329 -0.024 0.000 1.756 138 c CB -1.330 41.140 42.510 -0.068 0.000 2.549 138 c HN 0.466 nan 8.230 nan 0.000 0.597 139 I N 3.123 123.719 120.570 0.043 0.000 2.577 139 I HA 0.627 4.797 4.170 -0.000 0.000 0.305 139 I C 0.823 177.062 176.117 0.203 0.000 0.986 139 I CA 0.631 61.952 61.300 0.034 0.000 1.189 139 I CB 0.440 38.375 38.000 -0.108 0.000 1.355 139 I HN 1.003 nan 8.210 nan 0.000 0.476 140 G N 3.943 112.807 108.800 0.107 0.000 2.755 140 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 140 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 140 G C -0.507 174.524 174.900 0.218 0.000 1.427 140 G CA -0.794 44.417 45.100 0.184 0.000 0.873 140 G HN 0.716 nan 8.290 nan 0.000 0.580 141 T N 0.981 115.636 114.554 0.167 0.000 2.876 141 T HA 0.495 4.845 4.350 -0.000 0.000 0.289 141 T C -0.555 174.206 174.700 0.102 0.000 1.014 141 T CA -0.246 61.946 62.100 0.152 0.000 0.986 141 T CB 1.767 70.650 68.868 0.024 0.000 1.021 141 T HN 0.781 nan 8.240 nan 0.000 0.458 142 D N 3.780 124.238 120.400 0.096 0.000 2.338 142 D HA 0.162 4.801 4.640 -0.000 0.000 0.255 142 D C -1.128 175.292 176.300 0.199 0.000 1.237 142 D CA -2.152 51.944 54.000 0.161 0.000 0.883 142 D CB 1.336 42.215 40.800 0.131 0.000 1.087 142 D HN 0.103 nan 8.370 nan 0.000 0.485 143 P HA -0.143 nan 4.420 nan 0.000 0.219 143 P C 0.616 178.202 177.300 0.477 0.000 1.146 143 P CA 0.717 63.898 63.100 0.135 0.000 0.808 143 P CB 0.348 31.948 31.700 -0.168 0.000 0.779 144 N N -0.502 118.589 118.700 0.652 0.000 2.322 144 N HA 0.024 4.764 4.740 -0.000 0.000 0.216 144 N C 0.991 176.774 175.510 0.455 0.000 1.144 144 N CA 0.067 53.540 53.050 0.704 0.000 0.830 144 N CB -0.184 38.685 38.487 0.637 0.000 1.034 144 N HN -0.148 nan 8.380 nan 0.000 0.484 145 R N -1.242 119.471 120.500 0.355 0.000 2.544 145 R HA 0.235 4.575 4.340 -0.000 0.000 0.303 145 R C 0.652 177.080 176.300 0.213 0.000 0.939 145 R CA -0.072 56.135 56.100 0.180 0.000 1.102 145 R CB -0.395 29.926 30.300 0.036 0.000 1.440 145 R HN 0.286 nan 8.270 nan 0.000 0.532 146 N N -0.097 118.783 118.700 0.300 0.000 2.353 146 N HA 0.082 4.822 4.740 -0.000 0.000 0.185 146 N C -0.450 175.137 175.510 0.128 0.000 1.098 146 N CA 0.039 53.239 53.050 0.250 0.000 0.872 146 N CB 0.351 38.821 38.487 -0.029 0.000 0.970 146 N HN -0.108 nan 8.380 nan 0.000 0.467 147 F N 0.952 121.008 119.950 0.176 0.000 2.380 147 F HA 0.101 4.628 4.527 -0.000 0.000 0.325 147 F C 0.990 176.850 175.800 0.100 0.000 1.136 147 F CA -0.575 57.418 58.000 -0.013 0.000 1.171 147 F CB 0.591 39.553 39.000 -0.064 0.000 1.230 147 F HN -0.126 nan 8.300 nan 0.000 0.554 148 D N 1.685 122.149 120.400 0.107 0.000 2.745 148 D HA 0.368 5.008 4.640 -0.000 0.000 0.229 148 D C -0.818 175.655 176.300 0.289 0.000 1.088 148 D CA 0.288 54.371 54.000 0.138 0.000 1.054 148 D CB -0.263 40.575 40.800 0.063 0.000 1.132 148 D HN 0.539 nan 8.370 nan 0.000 0.464 149 A N 1.317 124.288 122.820 0.252 0.000 2.702 149 A HA 0.575 4.894 4.320 -0.000 0.000 0.305 149 A C 0.968 178.327 177.584 -0.374 0.000 1.213 149 A CA -0.301 51.754 52.037 0.030 0.000 0.745 149 A CB 0.611 19.799 19.000 0.313 0.000 1.161 149 A HN 0.397 nan 8.150 nan 0.000 0.445 150 G N 0.707 109.157 108.800 -0.585 0.000 2.249 150 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.273 150 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.273 150 G C 0.264 175.106 174.900 -0.096 0.000 1.036 150 G CA 0.425 45.222 45.100 -0.504 0.000 0.824 150 G HN 1.642 nan 8.290 nan 0.000 0.504 151 W N -1.022 120.194 121.300 -0.141 0.000 2.589 151 W HA 0.160 4.820 4.660 -0.000 0.000 0.350 151 W C 1.483 177.975 176.519 -0.046 0.000 1.201 151 W CA 1.078 58.385 57.345 -0.063 0.000 1.225 151 W CB -0.443 28.981 29.460 -0.060 0.000 1.226 151 W HN 0.991 nan 8.180 nan 0.000 0.578 152 c N 4.059 122.242 118.600 -0.695 0.000 4.252 152 c HA -0.355 4.215 4.570 -0.000 0.000 0.285 152 c C 2.330 176.235 174.090 -0.308 0.000 1.466 152 c CA 2.208 58.124 56.329 -0.688 0.000 1.946 152 c CB -2.412 39.374 42.510 -1.208 0.000 1.366 152 c HN 0.918 nan 8.230 nan 0.000 0.783 153 T N -3.820 110.640 114.554 -0.157 0.000 2.995 153 T HA 0.209 4.559 4.350 -0.000 0.000 0.269 153 T C 0.647 175.322 174.700 -0.041 0.000 1.091 153 T CA 1.915 63.978 62.100 -0.063 0.000 1.128 153 T CB 0.136 69.001 68.868 -0.005 0.000 0.891 153 T HN 0.967 nan 8.240 nan 0.000 0.492 154 T N -1.369 113.155 114.554 -0.050 0.000 2.830 154 T HA 0.476 4.826 4.350 -0.000 0.000 0.322 154 T C 0.474 175.141 174.700 -0.056 0.000 1.501 154 T CA 0.293 62.377 62.100 -0.027 0.000 1.036 154 T CB 0.919 69.808 68.868 0.035 0.000 1.379 154 T HN 0.833 nan 8.240 nan 0.000 0.493 155 G N 0.972 109.729 108.800 -0.070 0.000 2.233 155 G HA2 0.113 4.073 3.960 -0.000 0.000 0.270 155 G HA3 0.113 4.073 3.960 -0.000 0.000 0.270 155 G C 0.321 175.129 174.900 -0.152 0.000 1.011 155 G CA 0.845 45.870 45.100 -0.126 0.000 0.762 155 G HN 1.333 nan 8.290 nan 0.000 0.511 156 A N -1.580 121.156 122.820 -0.140 0.000 2.486 156 A HA 0.980 5.299 4.320 -0.000 0.000 0.277 156 A C 0.057 177.571 177.584 -0.116 0.000 1.282 156 A CA 0.454 52.402 52.037 -0.148 0.000 0.784 156 A CB 1.584 20.451 19.000 -0.221 0.000 1.350 156 A HN 1.731 nan 8.150 nan 0.000 0.454 157 S N -1.397 114.257 115.700 -0.076 0.000 2.547 157 S HA 0.491 4.961 4.470 -0.000 0.000 0.281 157 S C 0.425 175.095 174.600 0.116 0.000 1.118 157 S CA 0.295 58.494 58.200 -0.002 0.000 0.947 157 S CB 1.233 64.444 63.200 0.017 0.000 1.053 157 S HN 1.236 nan 8.310 nan 0.000 0.482 158 T N 0.266 114.867 114.554 0.078 0.000 3.148 158 T HA 0.146 4.496 4.350 -0.000 0.000 0.253 158 T C 0.192 174.987 174.700 0.158 0.000 1.134 158 T CA 0.060 62.260 62.100 0.167 0.000 1.051 158 T CB -0.330 68.570 68.868 0.055 0.000 0.959 158 T HN 0.512 nan 8.240 nan 0.000 0.525 159 D N 2.155 122.571 120.400 0.026 0.000 2.313 159 D HA 0.281 4.921 4.640 -0.000 0.000 0.239 159 D C -1.827 174.173 176.300 -0.500 0.000 1.142 159 D CA -2.764 51.129 54.000 -0.180 0.000 0.847 159 D CB 1.895 42.632 40.800 -0.104 0.000 1.082 159 D HN -0.074 nan 8.370 nan 0.000 0.480 160 P HA -0.101 nan 4.420 nan 0.000 0.218 160 P C 1.020 178.053 177.300 -0.445 0.000 1.146 160 P CA 0.829 63.234 63.100 -1.158 0.000 0.813 160 P CB 0.225 31.518 31.700 -0.679 0.000 0.778 161 c N -1.564 116.875 118.600 -0.268 0.000 2.539 161 c HA 0.074 4.644 4.570 -0.000 0.000 0.271 161 c C 0.762 174.795 174.090 -0.095 0.000 1.412 161 c CA -0.037 56.217 56.329 -0.125 0.000 1.729 161 c CB -1.682 40.774 42.510 -0.090 0.000 1.739 161 c HN 0.208 nan 8.230 nan 0.000 0.570 162 D N 0.574 120.910 120.400 -0.106 0.000 2.229 162 D HA 0.154 4.794 4.640 -0.000 0.000 0.249 162 D C 0.984 177.247 176.300 -0.062 0.000 1.027 162 D CA -0.333 53.625 54.000 -0.070 0.000 0.923 162 D CB 0.539 41.310 40.800 -0.047 0.000 1.174 162 D HN 0.123 nan 8.370 nan 0.000 0.443 163 E N -0.097 120.037 120.200 -0.110 0.000 2.418 163 E HA -0.062 4.288 4.350 -0.000 0.000 0.197 163 E C 0.830 177.366 176.600 -0.105 0.000 1.026 163 E CA 0.828 57.127 56.400 -0.168 0.000 0.862 163 E CB -0.068 29.502 29.700 -0.215 0.000 0.799 163 E HN 0.500 nan 8.360 nan 0.000 0.518 164 T N -2.064 112.457 114.554 -0.055 0.000 3.215 164 T HA 0.047 4.397 4.350 -0.000 0.000 0.271 164 T C 0.263 174.976 174.700 0.023 0.000 1.012 164 T CA -0.666 61.410 62.100 -0.040 0.000 0.899 164 T CB -0.616 68.195 68.868 -0.096 0.000 1.089 164 T HN -0.056 nan 8.240 nan 0.000 0.552 165 Y N 2.866 123.120 120.300 -0.078 0.000 2.729 165 Y HA 0.178 4.727 4.550 -0.000 0.000 0.331 165 Y C 1.652 177.529 175.900 -0.038 0.000 1.208 165 Y CA -1.703 56.359 58.100 -0.064 0.000 1.521 165 Y CB 0.053 38.489 38.460 -0.039 0.000 1.233 165 Y HN 0.539 nan 8.280 nan 0.000 0.539 166 c N 4.339 122.683 118.600 -0.426 0.000 2.491 166 c HA 0.522 5.092 4.570 -0.000 0.000 0.277 166 c C 1.261 175.110 174.090 -0.402 0.000 1.455 166 c CA 0.054 56.105 56.329 -0.463 0.000 1.758 166 c CB -1.694 40.338 42.510 -0.798 0.000 1.745 166 c HN 1.407 nan 8.230 nan 0.000 0.558 167 G N 0.910 108.978 108.800 -1.220 0.000 2.698 167 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.225 167 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.225 167 G C 0.618 175.454 174.900 -0.107 0.000 1.345 167 G CA 0.492 45.104 45.100 -0.813 0.000 0.871 167 G HN 1.140 nan 8.290 nan 0.000 0.540 168 S N -0.603 115.139 115.700 0.070 0.000 2.406 168 S HA 0.502 4.972 4.470 -0.000 0.000 0.228 168 S C 1.154 175.786 174.600 0.054 0.000 1.020 168 S CA 1.995 60.284 58.200 0.148 0.000 0.965 168 S CB -0.047 63.193 63.200 0.067 0.000 0.798 168 S HN 2.504 nan 8.310 nan 0.000 0.488 169 A N 0.059 122.691 122.820 -0.313 0.000 2.566 169 A HA 0.754 5.074 4.320 -0.000 0.000 0.290 169 A C -0.703 176.036 177.584 -1.409 0.000 1.071 169 A CA -0.571 50.741 52.037 -1.208 0.000 0.658 169 A CB 0.063 18.684 19.000 -0.631 0.000 1.285 169 A HN 0.943 nan 8.150 nan 0.000 0.427 170 A N 0.013 121.706 122.820 -1.877 0.000 2.498 170 A HA 0.508 4.828 4.320 -0.000 0.000 0.239 170 A C 0.631 177.833 177.584 -0.637 0.000 1.068 170 A CA 1.068 52.390 52.037 -1.192 0.000 0.766 170 A CB -0.687 17.805 19.000 -0.846 0.000 1.003 170 A HN 1.484 nan 8.150 nan 0.000 0.497 171 E N 1.049 120.930 120.200 -0.531 0.000 2.791 171 E HA -0.217 4.132 4.350 -0.000 0.000 0.271 171 E C 1.208 177.601 176.600 -0.345 0.000 1.044 171 E CA 0.607 56.713 56.400 -0.491 0.000 0.814 171 E CB -2.019 27.411 29.700 -0.450 0.000 1.400 171 E HN 0.699 nan 8.360 nan 0.000 0.423 172 S N 0.173 115.693 115.700 -0.299 0.000 2.353 172 S HA -0.150 4.319 4.470 -0.000 0.000 0.222 172 S C 0.894 175.409 174.600 -0.142 0.000 1.035 172 S CA 1.146 59.230 58.200 -0.194 0.000 1.025 172 S CB 0.026 63.146 63.200 -0.133 0.000 0.902 172 S HN 0.268 nan 8.310 nan 0.000 0.440 173 E N 1.551 121.659 120.200 -0.153 0.000 2.415 173 E HA 0.116 4.466 4.350 -0.000 0.000 0.262 173 E C 0.847 177.378 176.600 -0.115 0.000 1.038 173 E CA 0.028 56.364 56.400 -0.107 0.000 0.921 173 E CB 0.386 30.011 29.700 -0.124 0.000 0.950 173 E HN 0.275 nan 8.360 nan 0.000 0.438 174 K N 1.791 122.168 120.400 -0.039 0.000 2.032 174 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 174 K C 1.691 178.238 176.600 -0.088 0.000 1.048 174 K CA 1.643 57.901 56.287 -0.048 0.000 0.927 174 K CB 0.045 32.544 32.500 -0.003 0.000 0.712 174 K HN 0.335 nan 8.250 nan 0.000 0.441 175 E N -0.168 119.977 120.200 -0.092 0.000 2.038 175 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 175 E C 2.093 178.592 176.600 -0.168 0.000 1.000 175 E CA 2.060 58.391 56.400 -0.115 0.000 0.803 175 E CB -0.597 29.023 29.700 -0.132 0.000 0.750 175 E HN 0.473 nan 8.360 nan 0.000 0.448 176 T N -0.827 113.549 114.554 -0.297 0.000 2.833 176 T HA -0.144 4.205 4.350 -0.000 0.000 0.269 176 T C 1.862 176.246 174.700 -0.526 0.000 1.054 176 T CA 1.414 63.176 62.100 -0.563 0.000 1.135 176 T CB -0.077 68.239 68.868 -0.920 0.000 0.869 176 T HN -0.066 nan 8.240 nan 0.000 0.466 177 K N 2.043 122.238 120.400 -0.342 0.000 2.025 177 K HA 0.291 4.611 4.320 -0.000 0.000 0.207 177 K C 2.483 179.010 176.600 -0.121 0.000 1.049 177 K CA 1.393 57.532 56.287 -0.248 0.000 0.933 177 K CB -1.122 31.272 32.500 -0.177 0.000 0.714 177 K HN 0.407 nan 8.250 nan 0.000 0.438 178 A N 0.902 123.684 122.820 -0.064 0.000 1.877 178 A HA -0.130 4.189 4.320 -0.000 0.000 0.216 178 A C 2.305 179.955 177.584 0.110 0.000 1.186 178 A CA 1.716 53.769 52.037 0.026 0.000 0.620 178 A CB -0.810 18.201 19.000 0.019 0.000 0.822 178 A HN 0.404 nan 8.150 nan 0.000 0.443 179 L N -0.739 120.554 121.223 0.116 0.000 2.027 179 L HA -0.106 4.233 4.340 -0.000 0.000 0.206 179 L C 2.830 179.829 176.870 0.215 0.000 1.074 179 L CA 1.610 56.588 54.840 0.229 0.000 0.745 179 L CB -0.397 41.885 42.059 0.372 0.000 0.898 179 L HN 0.377 nan 8.230 nan 0.000 0.433 180 A N -0.396 122.468 122.820 0.074 0.000 1.883 180 A HA -0.263 4.056 4.320 -0.000 0.000 0.217 180 A C 1.894 179.589 177.584 0.184 0.000 1.186 180 A CA 2.092 54.061 52.037 -0.113 0.000 0.624 180 A CB -0.812 17.861 19.000 -0.546 0.000 0.822 180 A HN 0.521 nan 8.150 nan 0.000 0.444 181 D N -1.075 119.381 120.400 0.092 0.000 2.077 181 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 181 D C 1.672 178.040 176.300 0.114 0.000 0.989 181 D CA 1.501 55.559 54.000 0.096 0.000 0.831 181 D CB -0.640 40.194 40.800 0.056 0.000 0.979 181 D HN 0.418 nan 8.370 nan 0.000 0.449 182 F N 1.291 121.258 119.950 0.027 0.000 2.087 182 F HA -0.242 4.284 4.527 -0.000 0.000 0.299 182 F C 2.241 178.018 175.800 -0.039 0.000 1.100 182 F CA 1.491 59.491 58.000 -0.000 0.000 1.226 182 F CB -0.301 38.705 39.000 0.011 0.000 0.983 182 F HN -0.061 nan 8.300 nan 0.000 0.479 183 I N -0.132 120.504 120.570 0.110 0.000 2.252 183 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 183 I C 2.628 178.703 176.117 -0.070 0.000 1.102 183 I CA 1.316 62.599 61.300 -0.028 0.000 1.385 183 I CB -0.482 37.564 38.000 0.076 0.000 1.064 183 I HN 0.093 nan 8.210 nan 0.000 0.414 184 R N 0.549 121.096 120.500 0.078 0.000 2.120 184 R HA -0.219 4.120 4.340 -0.000 0.000 0.234 184 R C 2.069 178.330 176.300 -0.067 0.000 1.123 184 R CA 1.877 57.999 56.100 0.036 0.000 0.975 184 R CB -0.327 30.060 30.300 0.145 0.000 0.866 184 R HN 0.396 nan 8.270 nan 0.000 0.446 185 N N 0.610 119.229 118.700 -0.135 0.000 2.135 185 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 185 N C -0.443 174.922 175.510 -0.242 0.000 1.027 185 N CA 1.140 54.079 53.050 -0.185 0.000 0.849 185 N CB 0.050 38.403 38.487 -0.222 0.000 1.002 185 N HN 0.047 nan 8.380 nan 0.000 0.425 186 N N 0.114 118.573 118.700 -0.400 0.000 2.500 186 N HA 0.125 4.865 4.740 -0.000 0.000 0.236 186 N C 0.308 175.722 175.510 -0.161 0.000 1.022 186 N CA 0.265 53.131 53.050 -0.307 0.000 0.935 186 N CB 1.317 39.503 38.487 -0.501 0.000 1.147 186 N HN 0.307 nan 8.380 nan 0.000 0.512 187 S N 0.430 116.102 115.700 -0.046 0.000 2.620 187 S HA -0.392 4.078 4.470 -0.000 0.000 0.341 187 S C 1.462 176.069 174.600 0.012 0.000 1.487 187 S CA 2.210 60.398 58.200 -0.021 0.000 1.207 187 S CB -1.159 62.030 63.200 -0.018 0.000 0.761 187 S HN 0.501 nan 8.310 nan 0.000 0.546 188 S N 1.953 117.671 115.700 0.030 0.000 2.356 188 S HA 0.322 4.792 4.470 -0.000 0.000 0.219 188 S C 0.963 175.631 174.600 0.113 0.000 1.036 188 S CA 0.624 58.873 58.200 0.082 0.000 0.965 188 S CB -0.412 62.863 63.200 0.126 0.000 0.864 188 S HN 0.630 nan 8.310 nan 0.000 0.471 189 I N 3.139 123.783 120.570 0.124 0.000 2.671 189 I HA -0.021 4.149 4.170 -0.000 0.000 0.285 189 I C 1.102 177.291 176.117 0.120 0.000 1.148 189 I CA 0.256 61.654 61.300 0.163 0.000 1.386 189 I CB 0.426 38.533 38.000 0.178 0.000 1.406 189 I HN 0.130 nan 8.210 nan 0.000 0.540 190 K N 5.492 125.972 120.400 0.135 0.000 2.353 190 K HA 0.420 4.740 4.320 -0.000 0.000 0.195 190 K C 0.150 176.890 176.600 0.234 0.000 1.031 190 K CA 0.100 56.479 56.287 0.154 0.000 1.079 190 K CB 0.842 33.424 32.500 0.136 0.000 0.857 190 K HN 0.691 nan 8.250 nan 0.000 0.535 191 A N 0.759 123.708 122.820 0.214 0.000 2.589 191 A HA 0.531 4.851 4.320 -0.000 0.000 0.296 191 A C -2.190 175.572 177.584 0.297 0.000 1.062 191 A CA -0.690 51.515 52.037 0.281 0.000 0.686 191 A CB 1.094 20.217 19.000 0.205 0.000 1.282 191 A HN 0.172 nan 8.150 nan 0.000 0.404 192 Y N 1.729 122.173 120.300 0.239 0.000 2.361 192 Y HA 0.751 5.301 4.550 -0.000 0.000 0.337 192 Y C -1.532 174.555 175.900 0.310 0.000 0.965 192 Y CA -0.858 57.400 58.100 0.262 0.000 1.091 192 Y CB 1.457 40.027 38.460 0.183 0.000 1.182 192 Y HN 0.664 nan 8.280 nan 0.000 0.450 193 L N 5.452 126.459 121.223 -0.360 0.000 2.408 193 L HA 0.607 4.947 4.340 -0.000 0.000 0.268 193 L C -0.705 175.953 176.870 -0.353 0.000 0.986 193 L CA -0.884 53.886 54.840 -0.116 0.000 0.820 193 L CB 2.545 44.597 42.059 -0.010 0.000 1.303 193 L HN 0.643 nan 8.230 nan 0.000 0.411 194 T N 3.663 118.174 114.554 -0.071 0.000 2.881 194 T HA 0.589 4.939 4.350 -0.000 0.000 0.291 194 T C -0.712 174.108 174.700 0.200 0.000 0.990 194 T CA -0.479 61.611 62.100 -0.018 0.000 0.976 194 T CB 0.667 69.521 68.868 -0.024 0.000 0.970 194 T HN 0.255 nan 8.240 nan 0.000 0.438 195 I N 6.047 126.692 120.570 0.125 0.000 2.365 195 I HA 0.451 4.621 4.170 -0.000 0.000 0.291 195 I C 0.785 176.979 176.117 0.129 0.000 1.004 195 I CA -0.434 60.977 61.300 0.186 0.000 1.311 195 I CB 0.672 38.767 38.000 0.158 0.000 1.401 195 I HN 0.714 nan 8.210 nan 0.000 0.491 196 H N 2.856 122.057 119.070 0.217 0.000 3.043 196 H HA 0.644 5.200 4.556 -0.000 0.000 0.302 196 H C -0.785 174.722 175.328 0.299 0.000 1.506 196 H CA -0.697 55.511 56.048 0.267 0.000 1.282 196 H CB 2.495 32.400 29.762 0.238 0.000 1.914 196 H HN 0.542 nan 8.280 nan 0.000 0.625 197 S N -0.161 115.840 115.700 0.502 0.000 2.542 197 S HA 0.421 4.891 4.470 -0.000 0.000 0.276 197 S C -1.811 173.059 174.600 0.451 0.000 1.148 197 S CA -0.713 57.753 58.200 0.443 0.000 0.886 197 S CB 0.756 64.263 63.200 0.512 0.000 1.109 197 S HN 0.560 nan 8.310 nan 0.000 0.458 198 Y N 0.914 121.243 120.300 0.048 0.000 2.773 198 Y HA 0.929 5.478 4.550 -0.000 0.000 0.323 198 Y C 0.846 176.685 175.900 -0.102 0.000 1.183 198 Y CA -0.523 57.548 58.100 -0.050 0.000 1.144 198 Y CB 1.067 39.412 38.460 -0.192 0.000 1.340 198 Y HN 0.565 nan 8.280 nan 0.000 0.531 199 S N -1.712 113.989 115.700 0.001 0.000 3.857 199 S HA -0.144 4.326 4.470 -0.000 0.000 0.140 199 S C -0.729 173.716 174.600 -0.259 0.000 0.889 199 S CA 0.197 58.303 58.200 -0.156 0.000 0.957 199 S CB -1.072 61.947 63.200 -0.301 0.000 0.735 199 S HN 0.831 nan 8.310 nan 0.000 0.714 200 Q N 0.215 119.766 119.800 -0.415 0.000 2.449 200 Q HA -0.130 4.209 4.340 -0.000 0.000 0.351 200 Q C -0.676 174.599 176.000 -1.209 0.000 1.456 200 Q CA 1.267 56.367 55.803 -1.172 0.000 0.951 200 Q CB -1.239 27.103 28.738 -0.660 0.000 1.153 200 Q HN 0.671 nan 8.270 nan 0.000 0.341 201 M N 1.065 120.125 119.600 -0.900 0.000 2.578 201 M HA 0.627 5.107 4.480 -0.000 0.000 0.276 201 M C -0.993 175.216 176.300 -0.152 0.000 1.245 201 M CA -0.718 54.362 55.300 -0.367 0.000 0.871 201 M CB 2.222 34.659 32.600 -0.270 0.000 1.722 201 M HN 0.214 nan 8.290 nan 0.000 0.473 202 I N 2.611 123.151 120.570 -0.051 0.000 2.498 202 I HA 0.625 4.795 4.170 -0.000 0.000 0.290 202 I C -1.463 174.654 176.117 0.000 0.000 1.032 202 I CA -0.690 60.488 61.300 -0.204 0.000 1.073 202 I CB 1.948 39.737 38.000 -0.351 0.000 1.251 202 I HN 0.498 nan 8.210 nan 0.000 0.426 203 L N 6.382 127.603 121.223 -0.003 0.000 2.359 203 L HA 0.621 4.961 4.340 -0.000 0.000 0.256 203 L C -1.075 175.804 176.870 0.014 0.000 1.026 203 L CA -0.681 54.129 54.840 -0.050 0.000 0.828 203 L CB 1.900 43.829 42.059 -0.216 0.000 1.406 203 L HN 0.496 nan 8.230 nan 0.000 0.413 204 Y N -1.756 118.426 120.300 -0.198 0.000 2.644 204 Y HA 0.835 5.385 4.550 -0.000 0.000 0.338 204 Y C -2.940 172.714 175.900 -0.411 0.000 1.119 204 Y CA -3.281 54.584 58.100 -0.391 0.000 1.060 204 Y CB 0.426 38.546 38.460 -0.568 0.000 1.294 204 Y HN 0.255 nan 8.280 nan 0.000 0.472 205 P HA 0.026 nan 4.420 nan 0.000 0.267 205 P C -1.401 175.487 177.300 -0.687 0.000 1.201 205 P CA 0.645 63.282 63.100 -0.772 0.000 0.775 205 P CB 0.229 31.113 31.700 -1.361 0.000 0.854 206 Y N -0.290 119.740 120.300 -0.449 0.000 2.496 206 Y HA 0.332 4.882 4.550 -0.000 0.000 0.331 206 Y C 1.654 177.269 175.900 -0.474 0.000 1.140 206 Y CA 0.211 58.004 58.100 -0.512 0.000 1.166 206 Y CB 1.669 39.694 38.460 -0.724 0.000 1.249 206 Y HN 0.251 nan 8.280 nan 0.000 0.479 207 S N -0.184 115.385 115.700 -0.218 0.000 2.545 207 S HA -0.071 4.398 4.470 -0.000 0.000 0.232 207 S C 1.466 176.004 174.600 -0.103 0.000 1.070 207 S CA 0.107 58.210 58.200 -0.163 0.000 0.923 207 S CB -0.125 63.052 63.200 -0.039 0.000 0.806 207 S HN 0.784 nan 8.310 nan 0.000 0.506 208 Y N 1.532 121.843 120.300 0.018 0.000 2.439 208 Y HA 0.377 4.927 4.550 -0.000 0.000 0.292 208 Y C 0.363 176.242 175.900 -0.034 0.000 1.130 208 Y CA 0.351 58.456 58.100 0.008 0.000 1.254 208 Y CB -0.240 38.257 38.460 0.062 0.000 1.000 208 Y HN 0.048 nan 8.280 nan 0.000 0.554 209 D N -2.158 118.043 120.400 -0.331 0.000 2.570 209 D HA 0.190 4.830 4.640 -0.000 0.000 0.244 209 D C -0.910 175.205 176.300 -0.309 0.000 1.178 209 D CA -1.103 52.781 54.000 -0.194 0.000 0.881 209 D CB 0.694 41.396 40.800 -0.164 0.000 1.453 209 D HN -0.063 nan 8.370 nan 0.000 0.447 210 Y N 0.390 120.625 120.300 -0.109 0.000 2.553 210 Y HA 0.078 4.627 4.550 -0.000 0.000 0.303 210 Y C 0.658 176.505 175.900 -0.088 0.000 1.194 210 Y CA 0.153 58.200 58.100 -0.088 0.000 1.305 210 Y CB -0.117 38.307 38.460 -0.059 0.000 1.045 210 Y HN 0.086 nan 8.280 nan 0.000 0.514 211 K N 0.781 121.139 120.400 -0.070 0.000 2.322 211 K HA 0.318 4.638 4.320 -0.000 0.000 0.283 211 K C -0.674 175.965 176.600 0.066 0.000 1.042 211 K CA -0.247 56.003 56.287 -0.062 0.000 0.958 211 K CB 0.842 33.210 32.500 -0.221 0.000 0.984 211 K HN 0.090 nan 8.250 nan 0.000 0.473 212 L N 4.384 125.650 121.223 0.072 0.000 2.350 212 L HA 0.349 4.689 4.340 -0.000 0.000 0.275 212 L C -1.693 175.237 176.870 0.099 0.000 1.099 212 L CA -2.403 52.482 54.840 0.074 0.000 0.808 212 L CB 0.729 42.821 42.059 0.056 0.000 1.149 212 L HN 0.639 nan 8.230 nan 0.000 0.442 213 P HA -0.020 nan 4.420 nan 0.000 0.272 213 P C 0.437 177.755 177.300 0.030 0.000 1.230 213 P CA -0.245 62.763 63.100 -0.155 0.000 0.788 213 P CB 1.008 32.241 31.700 -0.778 0.000 0.949 214 E N 2.958 123.255 120.200 0.162 0.000 2.068 214 E HA -0.266 4.084 4.350 -0.000 0.000 0.207 214 E C 0.533 177.172 176.600 0.065 0.000 1.032 214 E CA 2.100 58.575 56.400 0.125 0.000 0.839 214 E CB -0.538 29.251 29.700 0.149 0.000 0.758 214 E HN 0.536 nan 8.360 nan 0.000 0.457 215 N N 1.206 119.941 118.700 0.059 0.000 2.597 215 N HA -0.035 4.705 4.740 -0.000 0.000 0.269 215 N C 0.471 175.931 175.510 -0.083 0.000 1.204 215 N CA 0.534 53.577 53.050 -0.011 0.000 0.947 215 N CB -0.944 37.518 38.487 -0.042 0.000 1.258 215 N HN 0.349 nan 8.380 nan 0.000 0.508 216 N N 0.292 118.954 118.700 -0.063 0.000 2.166 216 N HA -0.168 4.571 4.740 -0.000 0.000 0.186 216 N C 1.467 176.896 175.510 -0.135 0.000 1.019 216 N CA 1.333 54.328 53.050 -0.092 0.000 0.856 216 N CB -0.236 38.283 38.487 0.053 0.000 0.993 216 N HN 0.263 nan 8.380 nan 0.000 0.426 217 A N 0.318 123.105 122.820 -0.056 0.000 1.970 217 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 217 A C 2.173 179.720 177.584 -0.062 0.000 1.170 217 A CA 1.127 53.145 52.037 -0.033 0.000 0.645 217 A CB -0.692 18.314 19.000 0.010 0.000 0.816 217 A HN 0.528 nan 8.150 nan 0.000 0.447 218 E N 0.175 120.335 120.200 -0.066 0.000 2.028 218 E HA -0.158 4.191 4.350 -0.000 0.000 0.191 218 E C 1.911 178.436 176.600 -0.125 0.000 0.988 218 E CA 1.114 57.489 56.400 -0.042 0.000 0.799 218 E CB -0.225 29.485 29.700 0.016 0.000 0.755 218 E HN 0.596 nan 8.360 nan 0.000 0.447 219 L N 1.269 122.348 121.223 -0.239 0.000 2.012 219 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 219 L C 2.775 179.356 176.870 -0.482 0.000 1.073 219 L CA 1.419 56.017 54.840 -0.403 0.000 0.748 219 L CB -0.827 40.694 42.059 -0.896 0.000 0.891 219 L HN 0.371 nan 8.230 nan 0.000 0.431 220 N N 0.354 118.749 118.700 -0.508 0.000 2.043 220 N HA -0.233 4.507 4.740 -0.000 0.000 0.193 220 N C 1.593 177.088 175.510 -0.025 0.000 1.037 220 N CA 1.671 54.650 53.050 -0.119 0.000 0.851 220 N CB -0.027 38.503 38.487 0.071 0.000 1.027 220 N HN 0.354 nan 8.380 nan 0.000 0.422 221 N N 1.462 120.122 118.700 -0.067 0.000 2.104 221 N HA -0.144 4.595 4.740 -0.000 0.000 0.190 221 N C 1.922 177.321 175.510 -0.185 0.000 1.024 221 N CA 0.471 53.471 53.050 -0.084 0.000 0.853 221 N CB -0.518 37.947 38.487 -0.036 0.000 1.008 221 N HN 0.358 nan 8.380 nan 0.000 0.424 222 L N 0.820 121.923 121.223 -0.200 0.000 2.017 222 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 222 L C 2.187 178.857 176.870 -0.334 0.000 1.073 222 L CA 1.231 55.924 54.840 -0.244 0.000 0.745 222 L CB -0.363 41.538 42.059 -0.263 0.000 0.894 222 L HN 0.109 nan 8.230 nan 0.000 0.432 223 A N -0.542 122.115 122.820 -0.273 0.000 1.972 223 A HA -0.247 4.072 4.320 -0.000 0.000 0.219 223 A C 2.359 179.346 177.584 -0.994 0.000 1.169 223 A CA 1.736 53.537 52.037 -0.395 0.000 0.635 223 A CB -0.438 18.604 19.000 0.070 0.000 0.810 223 A HN 0.375 nan 8.150 nan 0.000 0.446 224 K N -0.199 119.502 120.400 -1.165 0.000 2.057 224 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 224 K C 2.142 178.381 176.600 -0.602 0.000 1.050 224 K CA 1.222 56.799 56.287 -1.184 0.000 0.935 224 K CB -0.290 31.935 32.500 -0.458 0.000 0.715 224 K HN 0.361 nan 8.250 nan 0.000 0.439 225 A N 0.970 123.481 122.820 -0.515 0.000 1.929 225 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 225 A C 2.282 179.371 177.584 -0.824 0.000 1.176 225 A CA 1.559 53.257 52.037 -0.565 0.000 0.628 225 A CB -0.548 18.148 19.000 -0.507 0.000 0.816 225 A HN 0.444 nan 8.150 nan 0.000 0.444 226 A N 0.080 122.403 122.820 -0.829 0.000 1.969 226 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 226 A C 2.239 179.571 177.584 -0.420 0.000 1.169 226 A CA 1.943 53.581 52.037 -0.664 0.000 0.635 226 A CB -1.106 17.640 19.000 -0.423 0.000 0.810 226 A HN 1.127 nan 8.150 nan 0.000 0.445 227 V N -2.675 117.012 119.914 -0.379 0.000 2.809 227 V HA -0.094 4.026 4.120 -0.000 0.000 0.256 227 V C 2.020 177.991 176.094 -0.205 0.000 1.080 227 V CA 2.109 64.267 62.300 -0.237 0.000 1.102 227 V CB -0.663 31.129 31.823 -0.051 0.000 0.705 227 V HN 0.422 nan 8.190 nan 0.000 0.475 228 K N -0.051 120.199 120.400 -0.249 0.000 2.057 228 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 228 K C 2.285 178.780 176.600 -0.176 0.000 1.050 228 K CA 1.542 57.721 56.287 -0.180 0.000 0.935 228 K CB -0.072 32.313 32.500 -0.192 0.000 0.715 228 K HN 0.504 nan 8.250 nan 0.000 0.439 229 E N 1.225 121.279 120.200 -0.244 0.000 2.031 229 E HA -0.185 4.164 4.350 -0.000 0.000 0.193 229 E C 1.973 178.491 176.600 -0.137 0.000 0.994 229 E CA 0.452 56.750 56.400 -0.170 0.000 0.800 229 E CB -0.533 29.057 29.700 -0.183 0.000 0.752 229 E HN 0.167 nan 8.360 nan 0.000 0.447 230 L N 1.248 122.360 121.223 -0.184 0.000 1.997 230 L HA -0.199 4.141 4.340 -0.000 0.000 0.216 230 L C 2.177 178.955 176.870 -0.153 0.000 1.074 230 L CA 2.411 57.129 54.840 -0.203 0.000 0.763 230 L CB -1.409 40.415 42.059 -0.392 0.000 0.890 230 L HN 0.074 nan 8.230 nan 0.000 0.434 231 A N -0.863 121.876 122.820 -0.136 0.000 2.076 231 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 231 A C 2.248 179.790 177.584 -0.070 0.000 1.160 231 A CA 2.197 54.192 52.037 -0.071 0.000 0.653 231 A CB -1.054 17.922 19.000 -0.039 0.000 0.801 231 A HN 0.706 nan 8.150 nan 0.000 0.455 232 T N -2.172 112.328 114.554 -0.090 0.000 2.803 232 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 232 T C 1.653 176.265 174.700 -0.148 0.000 1.052 232 T CA 1.641 63.686 62.100 -0.093 0.000 1.136 232 T CB -0.364 68.457 68.868 -0.077 0.000 0.864 232 T HN 0.152 nan 8.240 nan 0.000 0.467 233 L N -0.555 120.535 121.223 -0.223 0.000 2.022 233 L HA 0.207 4.547 4.340 -0.000 0.000 0.204 233 L C 1.917 178.390 176.870 -0.660 0.000 1.076 233 L CA 1.632 56.178 54.840 -0.489 0.000 0.749 233 L CB -0.343 41.348 42.059 -0.614 0.000 0.903 233 L HN 0.301 nan 8.230 nan 0.000 0.439 234 Y N -1.444 118.853 120.300 -0.005 0.000 2.500 234 Y HA 0.443 4.993 4.550 -0.000 0.000 0.246 234 Y C 1.555 177.460 175.900 0.008 0.000 1.146 234 Y CA 0.048 58.151 58.100 0.005 0.000 1.230 234 Y CB 0.188 38.652 38.460 0.008 0.000 1.214 234 Y HN 0.203 nan 8.280 nan 0.000 0.526 235 G N 0.568 109.406 108.800 0.062 0.000 2.143 235 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 235 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 235 G C 0.242 175.194 174.900 0.086 0.000 0.991 235 G CA 0.368 45.501 45.100 0.055 0.000 0.689 235 G HN 0.237 nan 8.290 nan 0.000 0.522 236 T N 0.851 115.476 114.554 0.119 0.000 2.871 236 T HA 0.353 4.703 4.350 -0.000 0.000 0.296 236 T C 0.608 175.405 174.700 0.161 0.000 0.998 236 T CA 0.600 62.792 62.100 0.153 0.000 1.162 236 T CB 0.685 69.663 68.868 0.184 0.000 0.947 236 T HN 0.252 nan 8.240 nan 0.000 0.536 237 K N 3.095 123.608 120.400 0.188 0.000 2.248 237 K HA 0.414 4.734 4.320 -0.000 0.000 0.281 237 K C -1.017 175.772 176.600 0.315 0.000 1.054 237 K CA -0.219 56.181 56.287 0.189 0.000 0.903 237 K CB 0.342 32.906 32.500 0.107 0.000 1.077 237 K HN 0.421 nan 8.250 nan 0.000 0.474 238 Y N 0.201 120.520 120.300 0.032 0.000 2.528 238 Y HA 0.463 5.013 4.550 -0.000 0.000 0.335 238 Y C 0.698 176.633 175.900 0.058 0.000 1.093 238 Y CA -0.908 57.212 58.100 0.033 0.000 1.134 238 Y CB 1.808 40.282 38.460 0.024 0.000 1.253 238 Y HN 0.642 nan 8.280 nan 0.000 0.478 239 T N -0.654 113.967 114.554 0.111 0.000 2.926 239 T HA 0.809 5.159 4.350 -0.000 0.000 0.289 239 T C -1.353 173.421 174.700 0.123 0.000 1.054 239 T CA -0.675 61.456 62.100 0.050 0.000 1.015 239 T CB 2.189 70.999 68.868 -0.096 0.000 1.167 239 T HN 0.596 nan 8.240 nan 0.000 0.526 240 Y N -2.365 117.913 120.300 -0.037 0.000 2.725 240 Y HA 0.825 5.374 4.550 -0.000 0.000 0.333 240 Y C -0.238 175.643 175.900 -0.031 0.000 1.242 240 Y CA -0.655 57.431 58.100 -0.025 0.000 1.059 240 Y CB 0.878 39.361 38.460 0.039 0.000 1.306 240 Y HN 1.360 nan 8.280 nan 0.000 0.454 241 G N -0.237 108.589 108.800 0.043 0.000 2.357 241 G HA2 0.340 4.300 3.960 -0.000 0.000 0.289 241 G HA3 0.340 4.300 3.960 -0.000 0.000 0.289 241 G C -3.610 170.785 174.900 -0.843 0.000 1.302 241 G CA -1.078 43.900 45.100 -0.203 0.000 0.936 241 G HN 0.530 nan 8.290 nan 0.000 0.513 242 P HA 0.304 nan 4.420 nan 0.000 0.275 242 P C 1.183 178.140 177.300 -0.572 0.000 1.227 242 P CA 0.622 63.148 63.100 -0.956 0.000 0.781 242 P CB 1.153 32.515 31.700 -0.564 0.000 0.906 243 G N 2.946 111.444 108.800 -0.503 0.000 2.514 243 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 243 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 243 G C 1.530 176.237 174.900 -0.322 0.000 1.198 243 G CA 1.104 45.986 45.100 -0.364 0.000 0.780 243 G HN 0.535 nan 8.290 nan 0.000 0.565 244 A N 0.184 122.781 122.820 -0.373 0.000 1.884 244 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 244 A C 2.559 179.904 177.584 -0.399 0.000 1.197 244 A CA 3.037 54.774 52.037 -0.500 0.000 0.637 244 A CB -1.128 17.320 19.000 -0.919 0.000 0.827 244 A HN 0.388 nan 8.150 nan 0.000 0.450 245 T N -1.257 113.107 114.554 -0.318 0.000 2.942 245 T HA -0.026 4.323 4.350 -0.000 0.000 0.265 245 T C 1.906 176.532 174.700 -0.122 0.000 1.062 245 T CA 1.617 63.663 62.100 -0.090 0.000 1.139 245 T CB -0.353 68.492 68.868 -0.038 0.000 0.883 245 T HN 0.534 nan 8.240 nan 0.000 0.468 246 T N 1.532 115.957 114.554 -0.215 0.000 2.814 246 T HA 0.168 4.518 4.350 -0.000 0.000 0.254 246 T C 1.838 176.394 174.700 -0.239 0.000 1.037 246 T CA 0.550 62.514 62.100 -0.227 0.000 1.143 246 T CB -0.132 68.567 68.868 -0.282 0.000 0.866 246 T HN 0.194 nan 8.240 nan 0.000 0.431 247 I N -0.042 120.337 120.570 -0.317 0.000 2.962 247 I HA 0.256 4.426 4.170 -0.000 0.000 0.246 247 I C -1.092 174.810 176.117 -0.358 0.000 1.091 247 I CA 0.405 61.421 61.300 -0.473 0.000 1.469 247 I CB 0.524 38.070 38.000 -0.757 0.000 1.324 247 I HN 0.379 nan 8.210 nan 0.000 0.461 248 Y N -1.538 118.685 120.300 -0.128 0.000 2.575 248 Y HA 0.494 5.043 4.550 -0.000 0.000 0.346 248 Y C -3.217 172.609 175.900 -0.125 0.000 1.260 248 Y CA -3.433 54.607 58.100 -0.100 0.000 1.317 248 Y CB -0.993 37.423 38.460 -0.074 0.000 1.352 248 Y HN -0.086 nan 8.280 nan 0.000 0.492 249 P HA 0.577 nan 4.420 nan 0.000 0.276 249 P C -0.817 176.519 177.300 0.061 0.000 1.235 249 P CA 0.293 63.394 63.100 0.001 0.000 0.772 249 P CB 1.496 33.161 31.700 -0.058 0.000 0.871 250 A N 2.375 125.243 122.820 0.080 0.000 2.488 250 A HA 0.660 4.980 4.320 -0.000 0.000 0.295 250 A C -0.466 177.187 177.584 0.115 0.000 1.045 250 A CA -0.616 51.454 52.037 0.055 0.000 0.703 250 A CB 1.340 20.379 19.000 0.065 0.000 1.271 250 A HN 0.546 nan 8.150 nan 0.000 0.400 251 A N 0.739 123.603 122.820 0.074 0.000 2.259 251 A HA 0.703 5.023 4.320 -0.000 0.000 0.278 251 A C 1.484 179.137 177.584 0.115 0.000 1.107 251 A CA 0.395 52.496 52.037 0.106 0.000 0.828 251 A CB -0.272 18.713 19.000 -0.024 0.000 1.111 251 A HN 2.833 nan 8.150 nan 0.000 0.498 252 G N -1.207 107.698 108.800 0.176 0.000 2.203 252 G HA2 0.023 3.982 3.960 -0.000 0.000 0.263 252 G HA3 0.023 3.982 3.960 -0.000 0.000 0.263 252 G C 0.776 175.914 174.900 0.395 0.000 1.012 252 G CA 0.827 46.116 45.100 0.314 0.000 0.749 252 G HN 1.826 nan 8.290 nan 0.000 0.512 253 G N -0.196 108.800 108.800 0.326 0.000 2.442 253 G HA2 0.549 4.509 3.960 -0.000 0.000 0.249 253 G HA3 0.549 4.509 3.960 -0.000 0.000 0.249 253 G C 1.197 176.191 174.900 0.157 0.000 1.263 253 G CA 0.872 46.126 45.100 0.257 0.000 0.846 253 G HN 1.245 nan 8.290 nan 0.000 0.555 254 S N 1.021 116.645 115.700 -0.128 0.000 2.383 254 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 254 S C 1.801 176.238 174.600 -0.272 0.000 1.026 254 S CA 1.580 59.383 58.200 -0.662 0.000 0.981 254 S CB -0.210 62.518 63.200 -0.787 0.000 0.818 254 S HN 0.716 nan 8.310 nan 0.000 0.472 255 D N 2.268 122.627 120.400 -0.068 0.000 2.078 255 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 255 D C 1.277 177.573 176.300 -0.006 0.000 0.990 255 D CA 1.609 55.623 54.000 0.024 0.000 0.827 255 D CB -1.053 39.816 40.800 0.114 0.000 0.975 255 D HN 0.272 nan 8.370 nan 0.000 0.451 256 D N -0.239 120.199 120.400 0.062 0.000 2.149 256 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 256 D C 1.743 178.191 176.300 0.245 0.000 0.990 256 D CA 0.693 54.777 54.000 0.140 0.000 0.839 256 D CB -0.688 40.348 40.800 0.393 0.000 0.948 256 D HN 0.409 nan 8.370 nan 0.000 0.460 257 W N 2.082 123.414 121.300 0.053 0.000 2.335 257 W HA -0.183 4.477 4.660 -0.000 0.000 0.311 257 W C 2.358 178.845 176.519 -0.054 0.000 1.213 257 W CA 2.421 59.782 57.345 0.027 0.000 1.274 257 W CB -0.464 28.980 29.460 -0.026 0.000 1.148 257 W HN -0.042 nan 8.180 nan 0.000 0.498 258 A N -0.911 121.642 122.820 -0.446 0.000 1.930 258 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 258 A C 1.901 179.244 177.584 -0.402 0.000 1.175 258 A CA 1.607 53.229 52.037 -0.692 0.000 0.627 258 A CB -1.562 17.019 19.000 -0.698 0.000 0.815 258 A HN 0.582 nan 8.150 nan 0.000 0.443 259 Y N 0.978 121.100 120.300 -0.297 0.000 2.145 259 Y HA -0.213 4.336 4.550 -0.000 0.000 0.286 259 Y C 1.496 177.288 175.900 -0.179 0.000 1.145 259 Y CA 2.109 60.074 58.100 -0.224 0.000 1.148 259 Y CB -0.082 38.225 38.460 -0.255 0.000 0.981 259 Y HN 0.304 nan 8.280 nan 0.000 0.507 260 D N -0.227 120.215 120.400 0.069 0.000 2.392 260 D HA -0.099 4.541 4.640 -0.000 0.000 0.228 260 D C 1.329 177.505 176.300 -0.207 0.000 1.003 260 D CA 0.695 54.722 54.000 0.046 0.000 0.917 260 D CB -0.062 40.856 40.800 0.196 0.000 0.890 260 D HN 0.373 nan 8.370 nan 0.000 0.532 261 Q N -0.522 119.030 119.800 -0.413 0.000 2.319 261 Q HA 0.257 4.597 4.340 -0.000 0.000 0.202 261 Q C 0.763 176.547 176.000 -0.361 0.000 0.896 261 Q CA 0.171 55.671 55.803 -0.505 0.000 0.942 261 Q CB 0.316 28.503 28.738 -0.918 0.000 1.083 261 Q HN 0.200 nan 8.270 nan 0.000 0.510 262 G N 0.838 109.423 108.800 -0.358 0.000 2.204 262 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 262 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 262 G C -0.168 174.540 174.900 -0.319 0.000 1.062 262 G CA 0.163 45.060 45.100 -0.340 0.000 0.798 262 G HN 0.306 nan 8.290 nan 0.000 0.496 263 I N 0.320 120.675 120.570 -0.359 0.000 2.502 263 I HA 0.240 4.409 4.170 -0.000 0.000 0.276 263 I C 1.216 177.165 176.117 -0.280 0.000 1.057 263 I CA -1.025 60.151 61.300 -0.206 0.000 1.163 263 I CB 1.236 39.175 38.000 -0.100 0.000 1.288 263 I HN -0.148 nan 8.210 nan 0.000 0.479 264 K N 3.331 123.507 120.400 -0.374 0.000 2.360 264 K HA -0.056 4.264 4.320 -0.000 0.000 0.201 264 K C -0.312 176.034 176.600 -0.424 0.000 1.046 264 K CA 1.124 57.107 56.287 -0.506 0.000 0.945 264 K CB -0.283 31.883 32.500 -0.555 0.000 0.750 264 K HN 0.381 nan 8.250 nan 0.000 0.464 265 Y N -0.208 120.137 120.300 0.075 0.000 2.478 265 Y HA 0.281 4.830 4.550 -0.000 0.000 0.329 265 Y C -0.086 175.919 175.900 0.175 0.000 0.967 265 Y CA -0.720 57.471 58.100 0.153 0.000 1.255 265 Y CB 1.633 40.265 38.460 0.287 0.000 1.103 265 Y HN -0.289 nan 8.280 nan 0.000 0.497 266 S N 4.841 120.585 115.700 0.072 0.000 2.733 266 S HA 0.774 5.244 4.470 -0.000 0.000 0.294 266 S C -1.382 173.145 174.600 -0.120 0.000 1.149 266 S CA -0.426 57.874 58.200 0.166 0.000 1.034 266 S CB 0.112 63.399 63.200 0.145 0.000 1.015 266 S HN 0.399 nan 8.310 nan 0.000 0.486 267 F N 1.477 121.609 119.950 0.304 0.000 2.588 267 F HA 0.545 5.072 4.527 -0.000 0.000 0.314 267 F C 0.493 176.449 175.800 0.260 0.000 1.069 267 F CA -0.693 57.451 58.000 0.240 0.000 0.931 267 F CB 2.519 41.683 39.000 0.272 0.000 1.260 267 F HN 0.262 nan 8.300 nan 0.000 0.465 268 T N 2.317 117.060 114.554 0.315 0.000 2.829 268 T HA 0.561 4.911 4.350 -0.000 0.000 0.280 268 T C -1.289 173.540 174.700 0.215 0.000 0.999 268 T CA -0.416 61.835 62.100 0.251 0.000 0.983 268 T CB 0.582 69.462 68.868 0.021 0.000 0.968 268 T HN 0.176 nan 8.240 nan 0.000 0.446 269 F N 2.192 122.230 119.950 0.146 0.000 2.444 269 F HA 0.398 4.925 4.527 -0.000 0.000 0.342 269 F C 0.745 176.626 175.800 0.136 0.000 1.121 269 F CA -1.000 57.080 58.000 0.133 0.000 0.997 269 F CB 1.534 40.582 39.000 0.081 0.000 1.130 269 F HN 0.327 nan 8.300 nan 0.000 0.454 270 E N 5.407 125.711 120.200 0.173 0.000 2.101 270 E HA 0.321 4.671 4.350 -0.000 0.000 0.260 270 E C -0.231 176.413 176.600 0.074 0.000 0.897 270 E CA -0.231 56.227 56.400 0.096 0.000 0.744 270 E CB 1.303 30.952 29.700 -0.085 0.000 1.140 270 E HN 0.556 nan 8.360 nan 0.000 0.419 271 L N 1.499 122.855 121.223 0.221 0.000 2.505 271 L HA 0.353 4.693 4.340 -0.000 0.000 0.226 271 L C 1.268 178.259 176.870 0.201 0.000 1.211 271 L CA -0.682 54.318 54.840 0.267 0.000 0.828 271 L CB 0.167 42.386 42.059 0.267 0.000 1.331 271 L HN 0.247 nan 8.230 nan 0.000 0.513 272 R N 0.410 121.044 120.500 0.223 0.000 2.758 272 R HA -0.021 4.319 4.340 -0.000 0.000 0.263 272 R C -0.568 175.818 176.300 0.143 0.000 1.010 272 R CA -0.121 56.077 56.100 0.164 0.000 1.114 272 R CB 0.090 30.477 30.300 0.145 0.000 0.985 272 R HN 0.636 nan 8.270 nan 0.000 0.439 273 D N 0.693 121.109 120.400 0.027 0.000 2.494 273 D HA 0.120 4.760 4.640 -0.000 0.000 0.256 273 D C 0.190 176.556 176.300 0.110 0.000 1.197 273 D CA -0.325 53.691 54.000 0.027 0.000 1.096 273 D CB 0.331 41.112 40.800 -0.032 0.000 1.191 273 D HN 0.244 nan 8.370 nan 0.000 0.608 274 K N -1.723 118.703 120.400 0.044 0.000 2.358 274 K HA 0.378 4.698 4.320 -0.000 0.000 0.200 274 K C 0.349 177.028 176.600 0.132 0.000 1.030 274 K CA 0.299 56.651 56.287 0.108 0.000 1.097 274 K CB 1.113 33.625 32.500 0.021 0.000 0.862 274 K HN 0.635 nan 8.250 nan 0.000 0.534 275 G N 0.609 109.347 108.800 -0.102 0.000 2.977 275 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.211 275 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.211 275 G C 0.868 175.594 174.900 -0.290 0.000 0.994 275 G CA -0.381 44.606 45.100 -0.188 0.000 0.795 275 G HN 0.003 nan 8.290 nan 0.000 0.518 276 R N 0.224 120.550 120.500 -0.289 0.000 2.097 276 R HA -0.033 4.307 4.340 -0.000 0.000 0.236 276 R C 1.750 177.751 176.300 -0.499 0.000 1.135 276 R CA 2.268 58.125 56.100 -0.406 0.000 0.934 276 R CB -0.561 29.448 30.300 -0.485 0.000 0.846 276 R HN 0.544 nan 8.270 nan 0.000 0.431 277 Y N -1.248 118.899 120.300 -0.256 0.000 2.462 277 Y HA 0.171 4.721 4.550 -0.000 0.000 0.253 277 Y C 1.709 177.361 175.900 -0.413 0.000 1.095 277 Y CA 0.069 58.018 58.100 -0.251 0.000 1.283 277 Y CB 0.413 38.767 38.460 -0.176 0.000 1.138 277 Y HN 0.422 nan 8.280 nan 0.000 0.522 278 G N 1.458 109.867 108.800 -0.652 0.000 2.629 278 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.313 278 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.313 278 G C 0.667 175.039 174.900 -0.880 0.000 1.217 278 G CA 1.019 45.202 45.100 -1.529 0.000 0.994 278 G HN 0.241 nan 8.290 nan 0.000 0.549 279 F N 0.717 120.557 119.950 -0.183 0.000 2.325 279 F HA 0.246 4.773 4.527 -0.000 0.000 0.299 279 F C 2.112 177.807 175.800 -0.176 0.000 1.090 279 F CA 0.751 58.727 58.000 -0.040 0.000 1.392 279 F CB -0.014 38.989 39.000 0.004 0.000 1.053 279 F HN 0.138 nan 8.300 nan 0.000 0.521 280 I N 2.028 122.568 120.570 -0.050 0.000 3.078 280 I HA 0.076 4.246 4.170 -0.000 0.000 0.296 280 I C -0.021 176.015 176.117 -0.136 0.000 1.195 280 I CA -0.677 60.523 61.300 -0.165 0.000 1.542 280 I CB -1.658 36.252 38.000 -0.150 0.000 1.414 280 I HN -0.063 nan 8.210 nan 0.000 0.598 281 L N 6.779 127.965 121.223 -0.062 0.000 2.562 281 L HA 0.239 4.579 4.340 -0.000 0.000 0.271 281 L C -1.738 175.133 176.870 0.003 0.000 1.167 281 L CA -0.848 53.986 54.840 -0.010 0.000 0.917 281 L CB -0.086 42.053 42.059 0.132 0.000 1.187 281 L HN 0.144 nan 8.230 nan 0.000 0.482 282 P HA -0.047 nan 4.420 nan 0.000 0.265 282 P C 0.187 177.496 177.300 0.015 0.000 1.187 282 P CA 0.079 63.079 63.100 -0.166 0.000 0.766 282 P CB 0.592 32.053 31.700 -0.398 0.000 0.820 283 E N 1.380 121.614 120.200 0.056 0.000 2.171 283 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 283 E C 1.850 178.381 176.600 -0.115 0.000 0.997 283 E CA 1.865 58.200 56.400 -0.107 0.000 0.810 283 E CB -0.219 29.422 29.700 -0.098 0.000 0.738 283 E HN 0.576 nan 8.360 nan 0.000 0.467 284 S N 0.402 116.054 115.700 -0.081 0.000 2.493 284 S HA -0.177 4.292 4.470 -0.000 0.000 0.243 284 S C 1.642 176.188 174.600 -0.089 0.000 0.991 284 S CA 0.861 59.015 58.200 -0.076 0.000 0.957 284 S CB -0.040 63.121 63.200 -0.064 0.000 0.756 284 S HN 0.267 nan 8.310 nan 0.000 0.521 285 Q N -0.133 119.615 119.800 -0.087 0.000 2.282 285 Q HA 0.346 4.685 4.340 -0.000 0.000 0.206 285 Q C 1.591 177.527 176.000 -0.108 0.000 0.878 285 Q CA -0.094 55.656 55.803 -0.090 0.000 0.944 285 Q CB -0.051 28.664 28.738 -0.040 0.000 1.100 285 Q HN 0.608 nan 8.270 nan 0.000 0.509 286 I N 0.892 121.387 120.570 -0.125 0.000 2.076 286 I HA -0.384 3.786 4.170 -0.000 0.000 0.237 286 I C 2.639 178.560 176.117 -0.325 0.000 1.059 286 I CA 1.651 62.850 61.300 -0.169 0.000 1.317 286 I CB -0.410 37.458 38.000 -0.220 0.000 1.037 286 I HN 0.308 nan 8.210 nan 0.000 0.398 287 Q N 1.015 120.607 119.800 -0.348 0.000 2.030 287 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 287 Q C 2.325 178.040 176.000 -0.476 0.000 0.986 287 Q CA 2.323 57.773 55.803 -0.587 0.000 0.843 287 Q CB -0.169 28.498 28.738 -0.118 0.000 0.904 287 Q HN 0.551 nan 8.270 nan 0.000 0.420 288 A N 0.103 122.740 122.820 -0.305 0.000 1.865 288 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 288 A C 2.271 179.730 177.584 -0.208 0.000 1.191 288 A CA 2.196 54.011 52.037 -0.369 0.000 0.623 288 A CB -1.239 17.360 19.000 -0.668 0.000 0.826 288 A HN 0.543 nan 8.150 nan 0.000 0.444 289 T N -0.836 113.602 114.554 -0.194 0.000 2.720 289 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 289 T C 1.901 176.555 174.700 -0.077 0.000 1.037 289 T CA 1.638 63.696 62.100 -0.069 0.000 1.144 289 T CB -0.678 68.189 68.868 -0.001 0.000 0.864 289 T HN 0.582 nan 8.240 nan 0.000 0.444 290 C N 1.223 120.360 119.300 -0.271 0.000 2.440 290 C HA 0.004 4.464 4.460 -0.000 0.000 0.278 290 C C 2.745 177.595 174.990 -0.233 0.000 1.295 290 C CA 0.263 59.079 59.018 -0.337 0.000 1.738 290 C CB -0.954 26.107 27.740 -1.132 0.000 1.987 290 C HN 0.632 nan 8.230 nan 0.000 0.492 291 E N 1.155 121.215 120.200 -0.233 0.000 2.031 291 E HA -0.217 4.132 4.350 -0.000 0.000 0.193 291 E C 2.212 178.904 176.600 0.153 0.000 0.994 291 E CA 1.606 58.075 56.400 0.116 0.000 0.800 291 E CB -0.264 29.569 29.700 0.222 0.000 0.752 291 E HN 0.779 nan 8.360 nan 0.000 0.447 292 E N 0.530 120.821 120.200 0.151 0.000 2.077 292 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 292 E C 1.991 178.595 176.600 0.007 0.000 0.989 292 E CA 1.557 58.002 56.400 0.076 0.000 0.800 292 E CB -0.450 29.320 29.700 0.117 0.000 0.746 292 E HN 0.046 nan 8.360 nan 0.000 0.452 293 T N 1.195 115.743 114.554 -0.009 0.000 2.720 293 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 293 T C 1.808 176.513 174.700 0.008 0.000 1.037 293 T CA 1.495 63.529 62.100 -0.111 0.000 1.144 293 T CB -0.143 68.535 68.868 -0.316 0.000 0.864 293 T HN 0.087 nan 8.240 nan 0.000 0.444 294 M N 0.896 120.654 119.600 0.264 0.000 2.144 294 M HA -0.026 4.454 4.480 -0.000 0.000 0.260 294 M C 2.162 178.604 176.300 0.237 0.000 1.067 294 M CA 1.306 56.844 55.300 0.396 0.000 1.095 294 M CB -1.338 31.507 32.600 0.409 0.000 1.365 294 M HN 0.294 nan 8.290 nan 0.000 0.406 295 L N -0.966 120.345 121.223 0.146 0.000 1.994 295 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 295 L C 2.614 179.549 176.870 0.109 0.000 1.071 295 L CA 1.459 56.363 54.840 0.107 0.000 0.745 295 L CB -1.180 40.902 42.059 0.039 0.000 0.892 295 L HN 0.267 nan 8.230 nan 0.000 0.431 296 A N 0.288 123.137 122.820 0.049 0.000 1.902 296 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 296 A C 2.170 179.833 177.584 0.130 0.000 1.181 296 A CA 1.377 53.447 52.037 0.055 0.000 0.623 296 A CB -0.466 18.571 19.000 0.061 0.000 0.818 296 A HN 0.272 nan 8.150 nan 0.000 0.443 297 I N 0.070 120.689 120.570 0.082 0.000 2.142 297 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 297 I C 2.257 178.477 176.117 0.172 0.000 1.078 297 I CA 1.736 63.078 61.300 0.070 0.000 1.343 297 I CB -1.397 36.692 38.000 0.148 0.000 1.046 297 I HN 0.355 nan 8.210 nan 0.000 0.405 298 K N -0.248 120.292 120.400 0.234 0.000 2.103 298 K HA -0.242 4.078 4.320 -0.000 0.000 0.207 298 K C 2.227 178.906 176.600 0.131 0.000 1.048 298 K CA 1.543 57.973 56.287 0.239 0.000 0.930 298 K CB -0.477 32.227 32.500 0.339 0.000 0.716 298 K HN 0.247 nan 8.250 nan 0.000 0.444 299 Y N 1.596 121.923 120.300 0.045 0.000 2.049 299 Y HA -0.332 4.218 4.550 -0.000 0.000 0.277 299 Y C 2.108 177.998 175.900 -0.017 0.000 1.143 299 Y CA 1.559 59.664 58.100 0.009 0.000 1.115 299 Y CB -0.449 37.995 38.460 -0.026 0.000 0.975 299 Y HN -0.246 nan 8.280 nan 0.000 0.487 300 V N -0.057 119.982 119.914 0.209 0.000 2.324 300 V HA -0.400 3.720 4.120 -0.000 0.000 0.250 300 V C 2.256 178.328 176.094 -0.036 0.000 1.060 300 V CA 2.478 64.814 62.300 0.060 0.000 1.042 300 V CB -1.224 30.583 31.823 -0.026 0.000 0.650 300 V HN 0.569 nan 8.190 nan 0.000 0.450 301 T N 0.015 114.517 114.554 -0.088 0.000 2.674 301 T HA -0.221 4.129 4.350 -0.000 0.000 0.265 301 T C 1.858 176.270 174.700 -0.481 0.000 1.039 301 T CA 1.904 63.855 62.100 -0.249 0.000 1.150 301 T CB -0.483 68.197 68.868 -0.314 0.000 0.864 301 T HN 0.523 nan 8.240 nan 0.000 0.427 302 N N 0.431 118.794 118.700 -0.562 0.000 2.043 302 N HA -0.168 4.571 4.740 -0.000 0.000 0.193 302 N C 1.625 177.025 175.510 -0.182 0.000 1.037 302 N CA 1.611 54.456 53.050 -0.340 0.000 0.851 302 N CB -0.581 37.872 38.487 -0.057 0.000 1.027 302 N HN 0.492 nan 8.380 nan 0.000 0.422 303 Y N 0.897 121.017 120.300 -0.301 0.000 2.040 303 Y HA -0.285 4.265 4.550 -0.000 0.000 0.275 303 Y C 2.245 178.123 175.900 -0.037 0.000 1.171 303 Y CA 2.274 60.254 58.100 -0.200 0.000 1.123 303 Y CB -0.821 37.472 38.460 -0.278 0.000 0.963 303 Y HN -0.024 nan 8.280 nan 0.000 0.493 304 V N 0.586 120.348 119.914 -0.252 0.000 2.231 304 V HA -0.421 3.699 4.120 -0.000 0.000 0.250 304 V C 2.534 178.542 176.094 -0.144 0.000 1.058 304 V CA 1.950 64.062 62.300 -0.313 0.000 1.022 304 V CB -1.193 30.489 31.823 -0.235 0.000 0.640 304 V HN 0.518 nan 8.190 nan 0.000 0.445 305 L N 0.468 121.612 121.223 -0.131 0.000 2.166 305 L HA -0.268 4.072 4.340 -0.000 0.000 0.228 305 L C 2.050 178.851 176.870 -0.116 0.000 1.101 305 L CA 2.702 57.501 54.840 -0.069 0.000 0.821 305 L CB -1.809 40.249 42.059 -0.001 0.000 0.908 305 L HN 0.571 nan 8.230 nan 0.000 0.447 306 G N -2.153 106.493 108.800 -0.256 0.000 3.496 306 G HA2 0.068 4.028 3.960 -0.000 0.000 0.273 306 G HA3 0.068 4.028 3.960 -0.000 0.000 0.273 306 G C 0.535 174.963 174.900 -0.787 0.000 1.279 306 G CA -0.174 44.663 45.100 -0.438 0.000 1.041 306 G HN 0.617 nan 8.290 nan 0.000 0.539 307 H N -1.016 117.958 119.070 -0.160 0.000 3.204 307 H HA 0.204 4.760 4.556 -0.000 0.000 0.240 307 H C 0.153 175.477 175.328 -0.006 0.000 1.259 307 H CA -0.478 55.523 56.048 -0.079 0.000 0.991 307 H CB 0.282 29.986 29.762 -0.096 0.000 2.583 307 H HN 0.234 nan 8.280 nan 0.000 0.638 308 L N 0.000 121.240 121.223 0.029 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 308 L CA 0.000 54.864 54.840 0.040 0.000 0.813 308 L CB 0.000 42.100 42.059 0.068 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502