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 2pja_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 0.000 174.904 174.900 0.007 0.000 0.946 6 G CA 0.000 45.106 45.100 0.010 0.000 0.502 7 H N 0.674 119.701 119.070 -0.072 0.000 2.582 7 H HA 0.705 5.261 4.556 -0.000 0.000 0.345 7 H C -0.757 174.483 175.328 -0.147 0.000 1.104 7 H CA 0.514 56.478 56.048 -0.140 0.000 1.390 7 H CB 1.797 31.468 29.762 -0.152 0.000 1.461 7 H HN 0.500 nan 8.280 nan 0.000 0.551 8 S N 3.659 118.883 115.700 -0.794 0.000 2.541 8 S HA 0.218 4.688 4.470 -0.000 0.000 0.280 8 S C -0.308 173.855 174.600 -0.729 0.000 1.112 8 S CA -0.653 57.234 58.200 -0.521 0.000 0.925 8 S CB 0.734 63.810 63.200 -0.206 0.000 1.067 8 S HN 0.610 nan 8.310 nan 0.000 0.479 9 Y N 1.923 122.073 120.300 -0.249 0.000 2.546 9 Y HA 0.247 4.797 4.550 -0.000 0.000 0.287 9 Y C 1.620 177.585 175.900 0.108 0.000 1.158 9 Y CA 0.422 58.488 58.100 -0.057 0.000 1.307 9 Y CB 0.330 38.793 38.460 0.005 0.000 1.036 9 Y HN 0.686 nan 8.280 nan 0.000 0.532 10 E N -0.246 120.037 120.200 0.139 0.000 2.558 10 E HA 0.163 4.513 4.350 -0.000 0.000 0.205 10 E C -0.257 176.287 176.600 -0.094 0.000 1.006 10 E CA 0.033 56.477 56.400 0.074 0.000 0.961 10 E CB 0.462 30.230 29.700 0.113 0.000 1.044 10 E HN 0.253 nan 8.360 nan 0.000 0.465 11 K N 0.161 120.467 120.400 -0.156 0.000 2.443 11 K HA 0.383 4.703 4.320 -0.000 0.000 0.251 11 K C -1.234 175.251 176.600 -0.192 0.000 0.972 11 K CA -0.968 55.204 56.287 -0.191 0.000 0.833 11 K CB 1.503 33.959 32.500 -0.075 0.000 1.317 11 K HN -0.113 nan 8.250 nan 0.000 0.441 12 Y N 1.186 121.581 120.300 0.158 0.000 2.402 12 Y HA 0.146 4.695 4.550 -0.000 0.000 0.333 12 Y C 0.372 176.425 175.900 0.254 0.000 1.076 12 Y CA -0.335 57.900 58.100 0.224 0.000 1.299 12 Y CB 0.381 39.042 38.460 0.336 0.000 1.197 12 Y HN 0.299 nan 8.280 nan 0.000 0.517 13 N N 3.246 122.086 118.700 0.234 0.000 2.399 13 N HA 0.137 4.877 4.740 -0.000 0.000 0.295 13 N C -0.574 174.743 175.510 -0.320 0.000 1.048 13 N CA -0.735 52.286 53.050 -0.049 0.000 0.886 13 N CB 1.313 39.730 38.487 -0.117 0.000 1.185 13 N HN 0.674 nan 8.380 nan 0.000 0.487 14 N N 0.495 118.595 118.700 -1.000 0.000 2.354 14 N HA -0.040 4.700 4.740 -0.000 0.000 0.246 14 N C 1.074 176.342 175.510 -0.403 0.000 1.285 14 N CA -0.514 51.661 53.050 -1.458 0.000 0.925 14 N CB 0.967 38.499 38.487 -1.593 0.000 1.174 14 N HN 0.676 nan 8.380 nan 0.000 0.478 15 W N 0.380 121.463 121.300 -0.363 0.000 2.358 15 W HA -0.196 4.464 4.660 -0.000 0.000 0.303 15 W C 1.392 177.892 176.519 -0.032 0.000 1.208 15 W CA 1.656 58.992 57.345 -0.015 0.000 1.274 15 W CB 0.093 29.602 29.460 0.082 0.000 1.138 15 W HN 0.815 nan 8.180 nan 0.000 0.515 16 E N -0.301 119.753 120.200 -0.243 0.000 2.085 16 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 16 E C 1.961 178.372 176.600 -0.315 0.000 0.994 16 E CA 2.346 58.567 56.400 -0.297 0.000 0.801 16 E CB -0.266 29.341 29.700 -0.155 0.000 0.743 16 E HN 0.079 nan 8.360 nan 0.000 0.453 17 T N 0.937 115.338 114.554 -0.254 0.000 2.777 17 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 17 T C 1.904 176.529 174.700 -0.124 0.000 1.040 17 T CA 1.156 63.161 62.100 -0.158 0.000 1.141 17 T CB -0.129 68.661 68.868 -0.131 0.000 0.868 17 T HN 0.180 nan 8.240 nan 0.000 0.444 18 I N 0.964 121.425 120.570 -0.182 0.000 2.226 18 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 18 I C 2.749 178.704 176.117 -0.270 0.000 1.100 18 I CA 1.333 62.564 61.300 -0.115 0.000 1.374 18 I CB -0.358 37.632 38.000 -0.016 0.000 1.057 18 I HN 0.344 nan 8.210 nan 0.000 0.413 19 E N 1.479 121.204 120.200 -0.793 0.000 2.038 19 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 19 E C 2.294 178.637 176.600 -0.428 0.000 1.000 19 E CA 1.532 57.472 56.400 -0.767 0.000 0.803 19 E CB -0.076 29.069 29.700 -0.925 0.000 0.750 19 E HN 0.465 nan 8.360 nan 0.000 0.448 20 A N 0.581 123.211 122.820 -0.316 0.000 1.940 20 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 20 A C 1.871 179.337 177.584 -0.196 0.000 1.176 20 A CA 1.526 53.431 52.037 -0.219 0.000 0.631 20 A CB -1.198 17.712 19.000 -0.151 0.000 0.814 20 A HN 0.724 nan 8.150 nan 0.000 0.446 21 W N 1.735 122.824 121.300 -0.351 0.000 2.381 21 W HA -0.208 4.452 4.660 -0.000 0.000 0.301 21 W C 2.471 178.789 176.519 -0.336 0.000 1.205 21 W CA 2.838 59.939 57.345 -0.406 0.000 1.285 21 W CB -0.538 28.565 29.460 -0.595 0.000 1.133 21 W HN 0.406 nan 8.180 nan 0.000 0.521 22 T N -1.143 113.155 114.554 -0.425 0.000 2.788 22 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 22 T C 1.832 176.174 174.700 -0.596 0.000 1.044 22 T CA 1.735 63.451 62.100 -0.641 0.000 1.139 22 T CB -0.562 68.077 68.868 -0.381 0.000 0.867 22 T HN 0.326 nan 8.240 nan 0.000 0.454 23 K N 0.736 120.844 120.400 -0.488 0.000 2.031 23 K HA -0.081 4.238 4.320 -0.000 0.000 0.205 23 K C 2.691 179.085 176.600 -0.342 0.000 1.049 23 K CA 1.205 57.266 56.287 -0.378 0.000 0.939 23 K CB -0.217 32.100 32.500 -0.305 0.000 0.717 23 K HN 0.516 nan 8.250 nan 0.000 0.438 24 Q N 0.224 119.808 119.800 -0.360 0.000 2.079 24 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 24 Q C 1.969 177.760 176.000 -0.348 0.000 0.974 24 Q CA 1.306 56.932 55.803 -0.295 0.000 0.840 24 Q CB 0.086 28.684 28.738 -0.234 0.000 0.898 24 Q HN 0.250 nan 8.270 nan 0.000 0.430 25 V N 0.296 119.862 119.914 -0.579 0.000 2.626 25 V HA -0.174 3.946 4.120 -0.000 0.000 0.252 25 V C 1.753 177.616 176.094 -0.385 0.000 1.067 25 V CA 2.156 64.133 62.300 -0.539 0.000 1.081 25 V CB -0.307 30.950 31.823 -0.942 0.000 0.686 25 V HN 0.509 nan 8.190 nan 0.000 0.468 26 T N -1.009 113.313 114.554 -0.387 0.000 2.812 26 T HA -0.138 4.212 4.350 -0.000 0.000 0.264 26 T C 2.024 176.614 174.700 -0.184 0.000 1.042 26 T CA 1.758 63.703 62.100 -0.258 0.000 1.140 26 T CB -0.256 68.467 68.868 -0.242 0.000 0.870 26 T HN 0.530 nan 8.240 nan 0.000 0.445 27 S N 0.836 116.427 115.700 -0.183 0.000 2.399 27 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 27 S C 1.938 176.472 174.600 -0.110 0.000 1.022 27 S CA 1.156 59.278 58.200 -0.130 0.000 0.983 27 S CB -0.274 62.851 63.200 -0.124 0.000 0.803 27 S HN 0.540 nan 8.310 nan 0.000 0.480 28 E N 0.573 120.697 120.200 -0.127 0.000 2.285 28 E HA 0.076 4.426 4.350 -0.000 0.000 0.194 28 E C 0.069 176.621 176.600 -0.080 0.000 0.997 28 E CA 0.395 56.738 56.400 -0.094 0.000 0.845 28 E CB 0.083 29.727 29.700 -0.094 0.000 0.782 28 E HN 0.481 nan 8.360 nan 0.000 0.491 29 N N 1.014 119.654 118.700 -0.100 0.000 2.723 29 N HA 0.093 4.833 4.740 -0.000 0.000 0.290 29 N C -2.236 173.222 175.510 -0.087 0.000 1.882 29 N CA -0.783 52.216 53.050 -0.085 0.000 0.851 29 N CB 1.277 39.706 38.487 -0.095 0.000 1.234 29 N HN 0.069 nan 8.380 nan 0.000 0.491 30 P HA -0.064 nan 4.420 nan 0.000 0.222 30 P C 0.279 177.544 177.300 -0.058 0.000 1.147 30 P CA 1.199 64.261 63.100 -0.064 0.000 0.790 30 P CB 0.468 32.138 31.700 -0.051 0.000 0.780 31 D N -1.322 119.043 120.400 -0.058 0.000 2.349 31 D HA 0.094 4.734 4.640 -0.000 0.000 0.214 31 D C 1.291 177.529 176.300 -0.103 0.000 1.063 31 D CA 0.112 54.077 54.000 -0.059 0.000 0.847 31 D CB 0.429 41.208 40.800 -0.036 0.000 0.933 31 D HN 0.159 nan 8.370 nan 0.000 0.513 32 L N -0.418 120.734 121.223 -0.120 0.000 3.076 32 L HA 0.350 4.690 4.340 -0.000 0.000 0.271 32 L C -0.425 176.370 176.870 -0.124 0.000 1.152 32 L CA 0.346 55.082 54.840 -0.174 0.000 0.996 32 L CB 1.132 43.057 42.059 -0.222 0.000 1.453 32 L HN -0.225 nan 8.230 nan 0.000 0.571 33 I N -0.075 120.435 120.570 -0.100 0.000 2.533 33 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 33 I C -0.620 175.456 176.117 -0.069 0.000 1.056 33 I CA -0.519 60.730 61.300 -0.086 0.000 1.057 33 I CB 2.142 40.069 38.000 -0.122 0.000 1.240 33 I HN 0.041 nan 8.210 nan 0.000 0.423 34 S N 5.622 121.302 115.700 -0.033 0.000 2.536 34 S HA 0.717 5.187 4.470 -0.000 0.000 0.298 34 S C -0.749 173.859 174.600 0.014 0.000 1.083 34 S CA -0.939 57.255 58.200 -0.010 0.000 0.995 34 S CB 2.622 65.838 63.200 0.026 0.000 1.058 34 S HN 0.707 nan 8.310 nan 0.000 0.488 35 R N 0.849 121.353 120.500 0.007 0.000 2.562 35 R HA 0.688 5.028 4.340 -0.000 0.000 0.298 35 R C -0.684 175.681 176.300 0.108 0.000 0.961 35 R CA -0.242 55.879 56.100 0.035 0.000 0.881 35 R CB 1.553 31.815 30.300 -0.064 0.000 1.159 35 R HN 1.008 nan 8.270 nan 0.000 0.450 36 T N -0.093 114.564 114.554 0.172 0.000 2.864 36 T HA 0.781 5.131 4.350 -0.000 0.000 0.289 36 T C -0.898 173.943 174.700 0.236 0.000 1.082 36 T CA -0.944 61.270 62.100 0.190 0.000 1.009 36 T CB 1.823 70.791 68.868 0.167 0.000 1.234 36 T HN 0.576 nan 8.240 nan 0.000 0.526 37 A N 0.912 123.822 122.820 0.151 0.000 2.331 37 A HA 0.704 5.024 4.320 -0.000 0.000 0.320 37 A C 0.904 178.500 177.584 0.020 0.000 1.138 37 A CA -1.152 50.898 52.037 0.022 0.000 0.790 37 A CB 0.222 19.148 19.000 -0.124 0.000 1.206 37 A HN 1.168 nan 8.150 nan 0.000 0.470 38 I N -0.134 120.430 120.570 -0.010 0.000 3.793 38 I HA 0.567 4.737 4.170 -0.000 0.000 0.315 38 I C 0.600 176.729 176.117 0.019 0.000 1.275 38 I CA 0.387 61.703 61.300 0.026 0.000 1.214 38 I CB -0.101 37.885 38.000 -0.023 0.000 1.018 38 I HN 0.770 nan 8.210 nan 0.000 0.439 39 G N 1.036 109.821 108.800 -0.025 0.000 2.345 39 G HA2 0.308 4.268 3.960 -0.000 0.000 0.285 39 G HA3 0.308 4.268 3.960 -0.000 0.000 0.285 39 G C -0.843 174.014 174.900 -0.071 0.000 1.297 39 G CA -0.125 44.954 45.100 -0.035 0.000 0.875 39 G HN 0.317 nan 8.290 nan 0.000 0.506 40 T N -2.116 112.399 114.554 -0.064 0.000 2.930 40 T HA 0.803 5.153 4.350 -0.000 0.000 0.290 40 T C 0.697 175.359 174.700 -0.062 0.000 1.052 40 T CA 0.438 62.493 62.100 -0.075 0.000 1.017 40 T CB 1.489 70.317 68.868 -0.066 0.000 1.137 40 T HN 1.676 nan 8.240 nan 0.000 0.511 41 T N -0.690 113.827 114.554 -0.061 0.000 2.810 41 T HA 0.354 4.704 4.350 -0.000 0.000 0.277 41 T C 0.929 175.642 174.700 0.023 0.000 0.973 41 T CA -0.745 61.342 62.100 -0.021 0.000 0.949 41 T CB 0.234 69.081 68.868 -0.036 0.000 1.075 41 T HN 0.538 nan 8.240 nan 0.000 0.537 42 F N 0.443 120.360 119.950 -0.054 0.000 2.154 42 F HA 0.029 4.556 4.527 -0.000 0.000 0.301 42 F C 1.756 177.538 175.800 -0.031 0.000 1.087 42 F CA 1.435 59.412 58.000 -0.038 0.000 1.274 42 F CB -0.443 38.541 39.000 -0.028 0.000 1.009 42 F HN 0.418 nan 8.300 nan 0.000 0.485 43 L N -0.430 120.789 121.223 -0.007 0.000 2.591 43 L HA 0.231 4.570 4.340 -0.000 0.000 0.228 43 L C 1.632 178.445 176.870 -0.095 0.000 1.133 43 L CA 0.657 55.448 54.840 -0.082 0.000 0.880 43 L CB -0.699 41.396 42.059 0.060 0.000 1.033 43 L HN 0.455 nan 8.230 nan 0.000 0.450 44 G N -0.246 108.500 108.800 -0.089 0.000 2.144 44 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 44 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 44 G C -0.008 174.874 174.900 -0.030 0.000 0.988 44 G CA -0.489 44.568 45.100 -0.071 0.000 0.659 44 G HN 0.322 nan 8.290 nan 0.000 0.522 45 N N 0.730 119.416 118.700 -0.023 0.000 2.529 45 N HA 0.196 4.936 4.740 -0.000 0.000 0.278 45 N C 0.140 175.616 175.510 -0.056 0.000 1.146 45 N CA -0.170 52.888 53.050 0.013 0.000 0.980 45 N CB 0.431 38.913 38.487 -0.008 0.000 1.124 45 N HN 0.461 nan 8.380 nan 0.000 0.458 46 N N 1.040 119.694 118.700 -0.077 0.000 2.475 46 N HA 0.119 4.858 4.740 -0.000 0.000 0.267 46 N C -0.108 175.168 175.510 -0.389 0.000 1.169 46 N CA -0.041 52.808 53.050 -0.335 0.000 0.947 46 N CB 0.888 38.963 38.487 -0.687 0.000 1.061 46 N HN 0.382 nan 8.380 nan 0.000 0.466 47 I N 4.009 124.411 120.570 -0.280 0.000 2.260 47 I HA 0.067 4.237 4.170 -0.000 0.000 0.297 47 I C -0.372 175.687 176.117 -0.096 0.000 1.143 47 I CA -0.324 60.887 61.300 -0.148 0.000 1.271 47 I CB -0.517 37.428 38.000 -0.092 0.000 1.461 47 I HN 0.386 nan 8.210 nan 0.000 0.530 48 Y N 5.589 126.010 120.300 0.201 0.000 2.411 48 Y HA 0.332 4.882 4.550 -0.000 0.000 0.333 48 Y C 0.054 176.019 175.900 0.108 0.000 1.186 48 Y CA -0.270 57.926 58.100 0.160 0.000 1.381 48 Y CB 0.698 39.280 38.460 0.203 0.000 1.273 48 Y HN 0.397 nan 8.280 nan 0.000 0.546 49 L N 4.197 125.561 121.223 0.236 0.000 2.385 49 L HA 0.580 4.920 4.340 -0.000 0.000 0.273 49 L C -1.643 175.314 176.870 0.144 0.000 0.990 49 L CA -0.545 54.366 54.840 0.118 0.000 0.821 49 L CB 1.307 43.342 42.059 -0.040 0.000 1.279 49 L HN 0.512 nan 8.230 nan 0.000 0.412 50 L N 4.588 125.888 121.223 0.129 0.000 2.282 50 L HA 0.506 4.846 4.340 -0.000 0.000 0.288 50 L C -0.182 176.776 176.870 0.146 0.000 1.033 50 L CA -0.573 54.327 54.840 0.100 0.000 0.807 50 L CB 1.376 43.466 42.059 0.051 0.000 1.209 50 L HN 0.586 nan 8.230 nan 0.000 0.423 51 K N 3.278 123.753 120.400 0.125 0.000 2.268 51 K HA 0.446 4.766 4.320 -0.000 0.000 0.276 51 K C -1.135 175.457 176.600 -0.013 0.000 1.080 51 K CA -0.466 55.837 56.287 0.026 0.000 0.910 51 K CB 0.987 33.510 32.500 0.039 0.000 1.163 51 K HN 0.356 nan 8.250 nan 0.000 0.465 52 V N 3.633 123.560 119.914 0.022 0.000 2.370 52 V HA 0.778 4.898 4.120 -0.000 0.000 0.279 52 V C 0.406 176.524 176.094 0.040 0.000 1.029 52 V CA -0.172 62.158 62.300 0.050 0.000 0.870 52 V CB 0.949 32.864 31.823 0.153 0.000 0.984 52 V HN 1.012 nan 8.190 nan 0.000 0.451 53 G N 3.791 112.557 108.800 -0.057 0.000 2.350 53 G HA2 0.315 4.275 3.960 -0.000 0.000 0.305 53 G HA3 0.315 4.275 3.960 -0.000 0.000 0.305 53 G C -1.490 173.310 174.900 -0.167 0.000 1.479 53 G CA -1.098 43.947 45.100 -0.091 0.000 0.949 53 G HN 0.642 nan 8.290 nan 0.000 0.651 54 K N 1.379 121.661 120.400 -0.197 0.000 2.349 54 K HA 0.546 4.866 4.320 -0.000 0.000 0.289 54 K C -2.104 174.459 176.600 -0.062 0.000 1.064 54 K CA -1.504 54.690 56.287 -0.156 0.000 0.947 54 K CB 0.516 32.962 32.500 -0.090 0.000 1.007 54 K HN 0.224 nan 8.250 nan 0.000 0.478 55 P HA 0.197 nan 4.420 nan 0.000 0.266 55 P C -0.549 176.748 177.300 -0.004 0.000 1.195 55 P CA -0.134 62.953 63.100 -0.022 0.000 0.768 55 P CB 1.103 32.793 31.700 -0.017 0.000 0.838 56 G N 2.060 110.862 108.800 0.004 0.000 2.466 56 G HA2 0.477 4.437 3.960 -0.000 0.000 0.291 56 G HA3 0.477 4.437 3.960 -0.000 0.000 0.291 56 G C -3.248 171.662 174.900 0.017 0.000 1.460 56 G CA -0.836 44.270 45.100 0.011 0.000 0.791 56 G HN 0.349 nan 8.290 nan 0.000 0.505 57 P HA 0.193 nan 4.420 nan 0.000 0.274 57 P C 0.271 177.585 177.300 0.022 0.000 1.231 57 P CA -0.059 63.054 63.100 0.021 0.000 0.790 57 P CB 0.636 32.346 31.700 0.017 0.000 0.951 58 N N -0.215 118.500 118.700 0.026 0.000 2.716 58 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 58 N C -0.875 174.651 175.510 0.027 0.000 1.033 58 N CA 0.685 53.751 53.050 0.026 0.000 0.727 58 N CB -1.756 36.742 38.487 0.019 0.000 0.950 58 N HN 0.543 nan 8.380 nan 0.000 0.541 59 K N 0.616 121.035 120.400 0.030 0.000 2.276 59 K HA 0.342 4.662 4.320 -0.000 0.000 0.283 59 K C -2.025 174.595 176.600 0.034 0.000 1.044 59 K CA -1.352 54.949 56.287 0.024 0.000 0.944 59 K CB 0.797 33.303 32.500 0.010 0.000 1.012 59 K HN 0.114 nan 8.250 nan 0.000 0.472 60 P HA 0.088 nan 4.420 nan 0.000 0.273 60 P C -1.241 176.073 177.300 0.023 0.000 1.250 60 P CA -0.357 62.764 63.100 0.036 0.000 0.793 60 P CB 0.776 32.489 31.700 0.022 0.000 1.011 61 A N 0.766 123.623 122.820 0.061 0.000 2.556 61 A HA 0.747 5.067 4.320 -0.000 0.000 0.294 61 A C -1.131 176.484 177.584 0.051 0.000 1.091 61 A CA -0.666 51.401 52.037 0.049 0.000 0.704 61 A CB 0.992 20.146 19.000 0.257 0.000 1.300 61 A HN 0.408 nan 8.150 nan 0.000 0.406 62 I N 0.804 121.321 120.570 -0.089 0.000 2.441 62 I HA 0.409 4.579 4.170 -0.000 0.000 0.295 62 I C -1.144 175.128 176.117 0.257 0.000 0.994 62 I CA -0.357 60.948 61.300 0.008 0.000 1.144 62 I CB 1.786 39.600 38.000 -0.310 0.000 1.314 62 I HN 0.676 nan 8.210 nan 0.000 0.445 63 F N 7.461 127.579 119.950 0.280 0.000 2.427 63 F HA 0.630 5.157 4.527 -0.000 0.000 0.346 63 F C -0.428 175.507 175.800 0.224 0.000 1.120 63 F CA -0.557 57.666 58.000 0.372 0.000 1.033 63 F CB 1.394 40.687 39.000 0.488 0.000 1.126 63 F HN 0.366 nan 8.300 nan 0.000 0.462 64 M N 6.673 126.152 119.600 -0.202 0.000 2.263 64 M HA 0.335 4.815 4.480 -0.000 0.000 0.295 64 M C -2.040 174.123 176.300 -0.228 0.000 1.028 64 M CA -0.497 54.718 55.300 -0.142 0.000 0.921 64 M CB 1.558 34.064 32.600 -0.156 0.000 1.601 64 M HN 0.716 nan 8.290 nan 0.000 0.440 65 D N 3.199 123.615 120.400 0.027 0.000 2.350 65 D HA 0.721 5.361 4.640 -0.000 0.000 0.238 65 D C -1.225 175.141 176.300 0.110 0.000 0.989 65 D CA -0.484 53.597 54.000 0.135 0.000 0.921 65 D CB 1.806 42.882 40.800 0.460 0.000 1.297 65 D HN 0.614 nan 8.370 nan 0.000 0.490 66 c N -0.694 117.953 118.600 0.078 0.000 3.044 66 c HA 0.891 5.461 4.570 -0.000 0.000 0.315 66 c C 1.156 175.152 174.090 -0.157 0.000 1.320 66 c CA -0.003 56.319 56.329 -0.011 0.000 1.582 66 c CB 0.877 43.387 42.510 0.001 0.000 2.039 66 c HN 1.118 nan 8.230 nan 0.000 0.466 67 G N 0.182 108.726 108.800 -0.428 0.000 2.160 67 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 67 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 67 G C 0.365 175.176 174.900 -0.148 0.000 1.008 67 G CA 0.536 45.212 45.100 -0.708 0.000 0.724 67 G HN 0.664 nan 8.290 nan 0.000 0.514 68 F N 0.417 120.196 119.950 -0.284 0.000 2.091 68 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 68 F C 1.909 177.612 175.800 -0.161 0.000 1.103 68 F CA 2.063 59.913 58.000 -0.251 0.000 1.228 68 F CB -0.047 38.680 39.000 -0.456 0.000 0.984 68 F HN 0.458 nan 8.300 nan 0.000 0.477 69 H N -1.850 117.337 119.070 0.194 0.000 2.476 69 H HA 0.451 5.007 4.556 -0.000 0.000 0.328 69 H C 0.866 176.375 175.328 0.301 0.000 1.073 69 H CA -0.274 55.897 56.048 0.205 0.000 1.229 69 H CB 1.617 31.487 29.762 0.180 0.000 1.432 69 H HN 0.089 nan 8.280 nan 0.000 0.477 70 A N 3.774 126.873 122.820 0.465 0.000 1.902 70 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 70 A C 2.146 180.130 177.584 0.667 0.000 1.181 70 A CA 1.504 53.912 52.037 0.618 0.000 0.623 70 A CB -0.299 19.073 19.000 0.620 0.000 0.818 70 A HN 0.862 nan 8.150 nan 0.000 0.443 71 R N 0.132 120.826 120.500 0.323 0.000 2.299 71 R HA 0.068 4.408 4.340 -0.000 0.000 0.197 71 R C -0.261 176.113 176.300 0.124 0.000 0.971 71 R CA 0.753 56.889 56.100 0.060 0.000 1.030 71 R CB -0.291 29.817 30.300 -0.319 0.000 0.932 71 R HN 0.478 nan 8.270 nan 0.000 0.477 72 E N 1.121 121.561 120.200 0.400 0.000 2.261 72 E HA -0.016 4.334 4.350 -0.000 0.000 0.308 72 E C -0.262 176.753 176.600 0.691 0.000 1.400 72 E CA -0.501 56.213 56.400 0.523 0.000 1.542 72 E CB -0.008 29.987 29.700 0.491 0.000 1.369 72 E HN 0.344 nan 8.360 nan 0.000 0.493 73 W N 0.398 121.829 121.300 0.219 0.000 2.350 73 W HA -0.159 4.500 4.660 -0.000 0.000 0.289 73 W C 1.803 178.531 176.519 0.349 0.000 1.215 73 W CA 0.187 57.584 57.345 0.087 0.000 1.236 73 W CB -0.456 28.741 29.460 -0.438 0.000 1.130 73 W HN 0.421 nan 8.180 nan 0.000 0.541 74 I N -0.078 120.852 120.570 0.600 0.000 2.614 74 I HA -0.215 3.955 4.170 -0.000 0.000 0.258 74 I C 2.609 179.034 176.117 0.513 0.000 1.189 74 I CA 1.644 63.304 61.300 0.601 0.000 1.462 74 I CB -0.820 37.456 38.000 0.460 0.000 1.092 74 I HN -0.131 nan 8.210 nan 0.000 0.442 75 S N 0.166 116.166 115.700 0.500 0.000 2.343 75 S HA -0.277 4.192 4.470 -0.000 0.000 0.219 75 S C 2.119 176.928 174.600 0.349 0.000 1.033 75 S CA 1.918 60.341 58.200 0.373 0.000 1.014 75 S CB -0.490 62.849 63.200 0.231 0.000 0.915 75 S HN 0.658 nan 8.310 nan 0.000 0.435 76 H N 1.467 120.663 119.070 0.210 0.000 2.352 76 H HA 0.114 4.670 4.556 -0.000 0.000 0.299 76 H C 2.443 177.864 175.328 0.156 0.000 1.097 76 H CA 1.431 57.536 56.048 0.095 0.000 1.311 76 H CB -0.960 28.722 29.762 -0.133 0.000 1.377 76 H HN 0.506 nan 8.280 nan 0.000 0.504 77 A N 0.497 123.570 122.820 0.422 0.000 1.940 77 A HA -0.187 4.132 4.320 -0.000 0.000 0.219 77 A C 2.190 179.970 177.584 0.327 0.000 1.176 77 A CA 1.546 53.785 52.037 0.336 0.000 0.631 77 A CB -0.970 18.265 19.000 0.391 0.000 0.814 77 A HN 0.428 nan 8.150 nan 0.000 0.446 78 F N 0.036 120.132 119.950 0.242 0.000 2.146 78 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 78 F C 2.414 178.374 175.800 0.266 0.000 1.096 78 F CA 1.257 59.396 58.000 0.232 0.000 1.275 78 F CB -0.682 38.406 39.000 0.148 0.000 1.008 78 F HN 0.283 nan 8.300 nan 0.000 0.480 79 c N 0.520 119.148 118.600 0.047 0.000 2.413 79 c HA -0.205 4.365 4.570 -0.000 0.000 0.277 79 c C 2.757 176.879 174.090 0.054 0.000 1.265 79 c CA 1.447 57.767 56.329 -0.015 0.000 1.752 79 c CB -1.213 41.349 42.510 0.087 0.000 1.998 79 c HN 0.563 nan 8.230 nan 0.000 0.489 80 Q N -1.249 118.560 119.800 0.014 0.000 2.079 80 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 80 Q C 2.261 178.389 176.000 0.214 0.000 0.974 80 Q CA 1.559 57.284 55.803 -0.130 0.000 0.840 80 Q CB -0.287 28.164 28.738 -0.478 0.000 0.898 80 Q HN 0.836 nan 8.270 nan 0.000 0.430 81 W N 0.572 121.880 121.300 0.014 0.000 2.358 81 W HA -0.235 4.425 4.660 -0.000 0.000 0.303 81 W C 1.814 178.228 176.519 -0.175 0.000 1.208 81 W CA 1.190 58.513 57.345 -0.037 0.000 1.274 81 W CB -0.430 29.005 29.460 -0.042 0.000 1.138 81 W HN 0.164 nan 8.180 nan 0.000 0.515 82 F N 1.146 120.947 119.950 -0.248 0.000 2.095 82 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 82 F C 2.219 177.906 175.800 -0.189 0.000 1.104 82 F CA 2.688 60.497 58.000 -0.318 0.000 1.232 82 F CB -0.834 37.848 39.000 -0.530 0.000 0.987 82 F HN -0.312 nan 8.300 nan 0.000 0.475 83 V N 1.089 121.033 119.914 0.050 0.000 2.332 83 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 83 V C 2.598 178.635 176.094 -0.095 0.000 1.055 83 V CA 2.311 64.645 62.300 0.057 0.000 1.038 83 V CB -0.848 31.214 31.823 0.399 0.000 0.651 83 V HN 0.349 nan 8.190 nan 0.000 0.450 84 R N -0.165 120.262 120.500 -0.120 0.000 2.073 84 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 84 R C 2.392 178.428 176.300 -0.439 0.000 1.134 84 R CA 1.571 57.457 56.100 -0.357 0.000 0.952 84 R CB -0.164 29.564 30.300 -0.953 0.000 0.850 84 R HN 0.484 nan 8.270 nan 0.000 0.433 85 E N 0.402 120.285 120.200 -0.528 0.000 2.085 85 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 85 E C 1.868 178.266 176.600 -0.337 0.000 0.994 85 E CA 1.343 57.491 56.400 -0.420 0.000 0.801 85 E CB -0.310 29.182 29.700 -0.346 0.000 0.743 85 E HN 0.447 nan 8.360 nan 0.000 0.453 86 A N 1.312 123.850 122.820 -0.469 0.000 1.845 86 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 86 A C 2.559 180.064 177.584 -0.132 0.000 1.195 86 A CA 2.370 54.184 52.037 -0.372 0.000 0.616 86 A CB -0.943 17.729 19.000 -0.547 0.000 0.832 86 A HN 0.213 nan 8.150 nan 0.000 0.443 87 V N -2.521 117.314 119.914 -0.132 0.000 2.809 87 V HA -0.002 4.118 4.120 -0.000 0.000 0.256 87 V C 1.888 177.996 176.094 0.022 0.000 1.080 87 V CA 1.698 63.971 62.300 -0.045 0.000 1.102 87 V CB -0.717 31.063 31.823 -0.071 0.000 0.705 87 V HN 0.420 nan 8.190 nan 0.000 0.475 88 L N 1.052 122.250 121.223 -0.041 0.000 2.585 88 L HA 0.152 4.492 4.340 -0.000 0.000 0.226 88 L C 2.243 179.131 176.870 0.030 0.000 1.113 88 L CA 1.018 55.845 54.840 -0.022 0.000 0.876 88 L CB -0.070 41.897 42.059 -0.153 0.000 1.072 88 L HN 0.584 nan 8.230 nan 0.000 0.468 89 T N -5.105 109.484 114.554 0.059 0.000 2.985 89 T HA 0.012 4.362 4.350 -0.000 0.000 0.254 89 T C 0.502 175.314 174.700 0.187 0.000 1.021 89 T CA -0.232 61.939 62.100 0.120 0.000 0.957 89 T CB -0.248 68.629 68.868 0.015 0.000 1.047 89 T HN 0.046 nan 8.240 nan 0.000 0.511 90 Y N 2.893 123.221 120.300 0.046 0.000 2.721 90 Y HA 0.359 4.909 4.550 -0.000 0.000 0.329 90 Y C 1.493 177.359 175.900 -0.057 0.000 1.211 90 Y CA 0.938 59.036 58.100 -0.003 0.000 1.512 90 Y CB -0.199 38.251 38.460 -0.018 0.000 1.249 90 Y HN 0.462 nan 8.280 nan 0.000 0.549 91 G N 3.712 112.021 108.800 -0.819 0.000 2.225 91 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.254 91 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.254 91 G C 0.484 175.024 174.900 -0.599 0.000 0.988 91 G CA 0.668 45.308 45.100 -0.767 0.000 0.625 91 G HN 0.714 nan 8.290 nan 0.000 0.527 92 Y N -0.010 120.166 120.300 -0.208 0.000 2.539 92 Y HA 0.435 4.985 4.550 -0.000 0.000 0.284 92 Y C 1.429 177.251 175.900 -0.131 0.000 1.134 92 Y CA 0.616 58.633 58.100 -0.138 0.000 1.251 92 Y CB 0.608 39.010 38.460 -0.097 0.000 1.260 92 Y HN 0.224 nan 8.280 nan 0.000 0.528 93 E N 0.872 121.086 120.200 0.024 0.000 2.166 93 E HA 0.154 4.504 4.350 -0.000 0.000 0.275 93 E C 0.631 177.154 176.600 -0.128 0.000 0.941 93 E CA 0.291 56.673 56.400 -0.030 0.000 0.784 93 E CB 1.855 31.558 29.700 0.005 0.000 1.115 93 E HN 0.283 nan 8.360 nan 0.000 0.399 94 S N 4.491 120.085 115.700 -0.176 0.000 2.370 94 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 94 S C 1.549 175.932 174.600 -0.361 0.000 1.033 94 S CA 1.017 59.052 58.200 -0.275 0.000 1.011 94 S CB -0.400 62.602 63.200 -0.330 0.000 0.852 94 S HN 0.620 nan 8.310 nan 0.000 0.457 95 H N 0.578 119.458 119.070 -0.318 0.000 2.299 95 H HA 0.058 4.614 4.556 -0.000 0.000 0.302 95 H C 2.220 176.892 175.328 -1.093 0.000 1.078 95 H CA 1.923 57.566 56.048 -0.675 0.000 1.323 95 H CB -0.544 28.872 29.762 -0.577 0.000 1.381 95 H HN 0.459 nan 8.280 nan 0.000 0.498 96 M N 0.729 120.046 119.600 -0.472 0.000 2.213 96 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 96 M C 2.015 178.343 176.300 0.046 0.000 1.062 96 M CA 1.378 56.571 55.300 -0.178 0.000 1.105 96 M CB -0.381 32.238 32.600 0.032 0.000 1.385 96 M HN 0.046 nan 8.290 nan 0.000 0.417 97 T N -0.061 114.455 114.554 -0.063 0.000 2.737 97 T HA -0.172 4.178 4.350 -0.000 0.000 0.265 97 T C 1.680 176.437 174.700 0.094 0.000 1.038 97 T CA 1.722 63.799 62.100 -0.039 0.000 1.144 97 T CB -0.302 68.382 68.868 -0.307 0.000 0.866 97 T HN 0.589 nan 8.240 nan 0.000 0.434 98 E N 0.465 120.644 120.200 -0.034 0.000 2.058 98 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 98 E C 1.895 178.648 176.600 0.255 0.000 0.997 98 E CA 1.096 57.529 56.400 0.054 0.000 0.801 98 E CB -0.286 29.402 29.700 -0.021 0.000 0.746 98 E HN 0.622 nan 8.360 nan 0.000 0.450 99 F N 0.711 120.768 119.950 0.179 0.000 2.043 99 F HA -0.263 4.264 4.527 -0.000 0.000 0.297 99 F C 2.364 178.275 175.800 0.186 0.000 1.118 99 F CA 0.615 58.739 58.000 0.207 0.000 1.202 99 F CB -0.184 39.016 39.000 0.333 0.000 0.965 99 F HN 0.102 nan 8.300 nan 0.000 0.482 100 L N -0.474 121.010 121.223 0.434 0.000 2.418 100 L HA -0.099 4.241 4.340 -0.000 0.000 0.218 100 L C 1.731 178.691 176.870 0.150 0.000 1.125 100 L CA 0.233 55.223 54.840 0.250 0.000 0.835 100 L CB -0.592 41.533 42.059 0.110 0.000 0.953 100 L HN 0.157 nan 8.230 nan 0.000 0.454 101 N N 0.111 118.947 118.700 0.227 0.000 2.171 101 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 101 N C 1.874 177.443 175.510 0.098 0.000 1.021 101 N CA 0.975 54.120 53.050 0.159 0.000 0.854 101 N CB 0.051 38.636 38.487 0.163 0.000 0.994 101 N HN 0.102 nan 8.380 nan 0.000 0.426 102 K N 0.531 120.997 120.400 0.111 0.000 2.166 102 K HA 0.081 4.401 4.320 -0.000 0.000 0.201 102 K C 0.286 176.911 176.600 0.041 0.000 1.052 102 K CA 0.417 56.747 56.287 0.071 0.000 0.969 102 K CB 0.090 32.639 32.500 0.081 0.000 0.761 102 K HN 0.195 nan 8.250 nan 0.000 0.459 103 L N -1.298 119.949 121.223 0.040 0.000 2.309 103 L HA 0.607 4.947 4.340 -0.000 0.000 0.261 103 L C -0.767 176.072 176.870 -0.053 0.000 1.021 103 L CA -0.999 53.821 54.840 -0.033 0.000 0.823 103 L CB 0.985 42.979 42.059 -0.109 0.000 1.366 103 L HN -0.280 nan 8.230 nan 0.000 0.423 104 D N 0.411 120.738 120.400 -0.121 0.000 2.181 104 D HA 0.431 5.071 4.640 -0.000 0.000 0.248 104 D C -1.229 174.932 176.300 -0.232 0.000 1.020 104 D CA 0.315 54.216 54.000 -0.165 0.000 0.891 104 D CB 1.703 42.316 40.800 -0.311 0.000 1.187 104 D HN 0.401 nan 8.370 nan 0.000 0.443 105 F N 1.308 121.221 119.950 -0.062 0.000 2.385 105 F HA 0.231 4.758 4.527 -0.000 0.000 0.360 105 F C 0.043 175.792 175.800 -0.085 0.000 1.122 105 F CA -0.712 57.293 58.000 0.008 0.000 1.090 105 F CB 0.760 39.880 39.000 0.198 0.000 1.150 105 F HN 0.205 nan 8.300 nan 0.000 0.472 106 Y N 3.769 124.182 120.300 0.188 0.000 2.477 106 Y HA 0.408 4.958 4.550 -0.000 0.000 0.349 106 Y C -0.258 175.492 175.900 -0.250 0.000 0.977 106 Y CA -0.765 57.350 58.100 0.025 0.000 1.214 106 Y CB 0.795 39.347 38.460 0.153 0.000 1.124 106 Y HN 0.141 nan 8.280 nan 0.000 0.521 107 V N 6.399 126.328 119.914 0.025 0.000 2.347 107 V HA 0.189 4.309 4.120 -0.000 0.000 0.280 107 V C -0.188 175.873 176.094 -0.056 0.000 1.021 107 V CA -0.810 61.453 62.300 -0.062 0.000 0.847 107 V CB 1.486 33.361 31.823 0.086 0.000 0.990 107 V HN 0.604 nan 8.190 nan 0.000 0.444 108 L N 8.422 129.554 121.223 -0.152 0.000 2.272 108 L HA 0.395 4.735 4.340 -0.000 0.000 0.284 108 L C -1.545 175.376 176.870 0.085 0.000 1.045 108 L CA -1.837 53.004 54.840 0.001 0.000 0.842 108 L CB 2.122 44.202 42.059 0.035 0.000 1.224 108 L HN 0.434 nan 8.230 nan 0.000 0.430 109 P HA -0.094 nan 4.420 nan 0.000 0.216 109 P C -0.416 176.958 177.300 0.125 0.000 1.153 109 P CA 0.902 64.126 63.100 0.206 0.000 0.848 109 P CB 0.275 32.196 31.700 0.368 0.000 0.787 110 V N -0.279 119.722 119.914 0.145 0.000 2.532 110 V HA 0.123 4.243 4.120 -0.000 0.000 0.294 110 V C 0.755 176.809 176.094 -0.066 0.000 1.036 110 V CA -0.455 61.835 62.300 -0.017 0.000 0.876 110 V CB 1.740 33.570 31.823 0.012 0.000 1.012 110 V HN -0.137 nan 8.190 nan 0.000 0.432 111 L N 4.000 125.172 121.223 -0.086 0.000 2.049 111 L HA 0.266 4.606 4.340 -0.000 0.000 0.203 111 L C 1.400 178.171 176.870 -0.165 0.000 1.074 111 L CA 1.823 56.590 54.840 -0.120 0.000 0.749 111 L CB -0.160 41.772 42.059 -0.212 0.000 0.907 111 L HN 0.717 nan 8.230 nan 0.000 0.439 112 N N 0.276 118.898 118.700 -0.130 0.000 3.188 112 N HA 0.098 4.838 4.740 -0.000 0.000 0.279 112 N C 0.982 176.493 175.510 0.001 0.000 1.213 112 N CA 0.177 53.199 53.050 -0.045 0.000 1.138 112 N CB -0.370 38.145 38.487 0.046 0.000 1.417 112 N HN 0.404 nan 8.380 nan 0.000 0.526 113 I N 0.000 120.463 120.570 -0.178 0.000 2.252 113 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 113 I C 1.224 177.267 176.117 -0.123 0.000 1.102 113 I CA 0.863 61.943 61.300 -0.368 0.000 1.385 113 I CB 0.064 37.546 38.000 -0.863 0.000 1.064 113 I HN 0.261 nan 8.210 nan 0.000 0.414 114 D N 0.964 121.341 120.400 -0.039 0.000 2.097 114 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 114 D C 2.234 178.628 176.300 0.157 0.000 0.989 114 D CA 1.630 55.663 54.000 0.055 0.000 0.827 114 D CB -0.683 40.164 40.800 0.079 0.000 0.966 114 D HN 0.384 nan 8.370 nan 0.000 0.456 115 G N -0.453 108.493 108.800 0.242 0.000 2.408 115 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 115 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 115 G C 1.585 176.796 174.900 0.518 0.000 1.150 115 G CA 0.487 45.852 45.100 0.441 0.000 0.776 115 G HN 0.243 nan 8.290 nan 0.000 0.542 116 Y N 1.390 121.881 120.300 0.318 0.000 2.145 116 Y HA -0.074 4.476 4.550 -0.000 0.000 0.286 116 Y C 2.591 178.712 175.900 0.368 0.000 1.145 116 Y CA 1.126 59.435 58.100 0.348 0.000 1.148 116 Y CB -0.268 38.338 38.460 0.242 0.000 0.981 116 Y HN 0.187 nan 8.280 nan 0.000 0.507 117 I N -1.273 119.429 120.570 0.221 0.000 2.264 117 I HA -0.367 3.803 4.170 -0.000 0.000 0.248 117 I C 2.011 178.248 176.117 0.199 0.000 1.111 117 I CA 1.684 63.067 61.300 0.139 0.000 1.382 117 I CB -0.577 37.507 38.000 0.141 0.000 1.060 117 I HN 0.207 nan 8.210 nan 0.000 0.418 118 Y N 1.762 122.116 120.300 0.091 0.000 2.293 118 Y HA -0.259 4.291 4.550 -0.000 0.000 0.291 118 Y C 2.892 178.862 175.900 0.116 0.000 1.137 118 Y CA 1.908 60.019 58.100 0.017 0.000 1.202 118 Y CB -0.397 37.942 38.460 -0.201 0.000 0.990 118 Y HN 0.302 nan 8.280 nan 0.000 0.537 119 T N -4.246 110.504 114.554 0.326 0.000 2.995 119 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 119 T C 1.504 176.347 174.700 0.239 0.000 1.091 119 T CA 1.072 63.358 62.100 0.311 0.000 1.128 119 T CB -0.629 68.561 68.868 0.536 0.000 0.891 119 T HN 0.425 nan 8.240 nan 0.000 0.492 120 W N 2.103 123.434 121.300 0.053 0.000 2.576 120 W HA 0.149 4.809 4.660 -0.000 0.000 0.275 120 W C 2.885 179.385 176.519 -0.033 0.000 1.241 120 W CA 1.059 58.415 57.345 0.019 0.000 1.328 120 W CB -0.159 29.198 29.460 -0.171 0.000 1.092 120 W HN 0.427 nan 8.180 nan 0.000 0.586 121 T N -3.466 111.150 114.554 0.104 0.000 3.010 121 T HA 0.126 4.476 4.350 -0.000 0.000 0.252 121 T C 1.597 176.199 174.700 -0.163 0.000 1.047 121 T CA 0.766 62.855 62.100 -0.019 0.000 1.140 121 T CB 0.152 68.992 68.868 -0.047 0.000 0.885 121 T HN -0.209 nan 8.240 nan 0.000 0.464 122 K N 0.345 120.536 120.400 -0.348 0.000 2.638 122 K HA 0.299 4.619 4.320 -0.000 0.000 0.207 122 K C -0.077 176.343 176.600 -0.300 0.000 1.429 122 K CA 0.093 56.103 56.287 -0.461 0.000 0.957 122 K CB -0.018 31.867 32.500 -1.025 0.000 1.733 122 K HN 0.198 nan 8.250 nan 0.000 0.474 123 N N 1.665 120.189 118.700 -0.293 0.000 2.573 123 N HA 0.111 4.851 4.740 -0.000 0.000 0.262 123 N C 0.391 175.957 175.510 0.094 0.000 1.029 123 N CA 0.046 53.099 53.050 0.005 0.000 0.882 123 N CB 1.549 40.185 38.487 0.249 0.000 1.204 123 N HN -0.101 nan 8.380 nan 0.000 0.519 124 R N 3.087 123.577 120.500 -0.015 0.000 2.200 124 R HA 0.108 4.448 4.340 -0.000 0.000 0.234 124 R C 0.993 177.242 176.300 -0.084 0.000 1.127 124 R CA 1.562 57.589 56.100 -0.122 0.000 0.989 124 R CB 0.032 30.174 30.300 -0.265 0.000 0.869 124 R HN 0.524 nan 8.270 nan 0.000 0.459 125 M N -0.594 119.022 119.600 0.026 0.000 2.453 125 M HA 0.081 4.561 4.480 -0.000 0.000 0.239 125 M C -0.297 176.040 176.300 0.061 0.000 1.151 125 M CA -0.389 54.912 55.300 0.002 0.000 0.989 125 M CB -0.631 31.985 32.600 0.028 0.000 1.548 125 M HN 0.186 nan 8.290 nan 0.000 0.479 126 W N 1.839 123.163 121.300 0.040 0.000 2.170 126 W HA -0.013 4.647 4.660 -0.000 0.000 0.342 126 W C 1.067 177.619 176.519 0.055 0.000 1.294 126 W CA 0.721 58.126 57.345 0.100 0.000 1.246 126 W CB 0.801 30.418 29.460 0.263 0.000 1.156 126 W HN 0.310 nan 8.180 nan 0.000 0.572 127 R N 2.510 122.582 120.500 -0.712 0.000 2.302 127 R HA 0.096 4.436 4.340 -0.000 0.000 0.187 127 R C 0.508 176.670 176.300 -0.229 0.000 0.904 127 R CA 0.071 55.938 56.100 -0.389 0.000 1.105 127 R CB 0.193 30.213 30.300 -0.467 0.000 1.239 127 R HN 0.311 nan 8.270 nan 0.000 0.620 128 K N 1.035 121.094 120.400 -0.568 0.000 2.273 128 K HA 0.107 4.427 4.320 -0.000 0.000 0.240 128 K C 0.350 177.102 176.600 0.255 0.000 1.056 128 K CA 0.273 56.503 56.287 -0.096 0.000 0.910 128 K CB 0.494 32.901 32.500 -0.155 0.000 1.196 128 K HN 0.199 nan 8.250 nan 0.000 0.509 129 T N -0.940 113.749 114.554 0.224 0.000 2.652 129 T HA 0.120 4.470 4.350 -0.000 0.000 0.319 129 T C 0.797 175.662 174.700 0.275 0.000 1.029 129 T CA -0.320 61.907 62.100 0.211 0.000 0.990 129 T CB 0.436 69.345 68.868 0.069 0.000 1.098 129 T HN 0.362 nan 8.240 nan 0.000 0.520 130 R N 0.391 120.924 120.500 0.055 0.000 2.629 130 R HA 0.261 4.601 4.340 -0.000 0.000 0.386 130 R C 0.610 176.651 176.300 -0.432 0.000 1.071 130 R CA -0.213 55.809 56.100 -0.129 0.000 1.104 130 R CB -0.189 30.012 30.300 -0.166 0.000 1.370 130 R HN 0.855 nan 8.270 nan 0.000 0.574 131 S N 0.309 115.643 115.700 -0.610 0.000 2.603 131 S HA 0.211 4.681 4.470 -0.000 0.000 0.268 131 S C 0.686 174.816 174.600 -0.783 0.000 1.317 131 S CA -0.474 56.879 58.200 -1.412 0.000 1.012 131 S CB 1.169 63.876 63.200 -0.823 0.000 0.926 131 S HN 0.250 nan 8.310 nan 0.000 0.539 132 T N 0.749 114.849 114.554 -0.756 0.000 2.899 132 T HA 0.383 4.733 4.350 -0.000 0.000 0.295 132 T C -0.397 174.234 174.700 -0.115 0.000 1.033 132 T CA -0.880 61.077 62.100 -0.237 0.000 1.084 132 T CB 0.023 68.871 68.868 -0.032 0.000 0.979 132 T HN 0.657 nan 8.240 nan 0.000 0.532 133 N N 0.747 119.413 118.700 -0.057 0.000 2.342 133 N HA 0.487 5.227 4.740 -0.000 0.000 0.293 133 N C -0.515 174.990 175.510 -0.008 0.000 1.026 133 N CA -0.552 52.488 53.050 -0.016 0.000 0.857 133 N CB 1.952 40.404 38.487 -0.058 0.000 1.256 133 N HN 0.977 nan 8.380 nan 0.000 0.484 134 A N 0.700 123.531 122.820 0.017 0.000 2.522 134 A HA 0.435 4.755 4.320 -0.000 0.000 0.256 134 A C 1.297 178.883 177.584 0.002 0.000 1.086 134 A CA 0.818 52.866 52.037 0.017 0.000 0.763 134 A CB -0.702 18.317 19.000 0.030 0.000 1.024 134 A HN 0.967 nan 8.150 nan 0.000 0.502 135 G N 1.376 110.176 108.800 -0.000 0.000 2.147 135 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.244 135 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.244 135 G C 0.309 175.198 174.900 -0.019 0.000 1.005 135 G CA 0.879 45.975 45.100 -0.006 0.000 0.713 135 G HN 2.023 nan 8.290 nan 0.000 0.515 136 T N -2.027 112.511 114.554 -0.027 0.000 2.853 136 T HA 0.599 4.948 4.350 -0.000 0.000 0.311 136 T C 1.398 176.078 174.700 -0.033 0.000 1.307 136 T CA 1.076 63.153 62.100 -0.038 0.000 1.019 136 T CB 1.042 69.869 68.868 -0.069 0.000 1.264 136 T HN 0.872 nan 8.240 nan 0.000 0.497 137 T N -0.376 114.162 114.554 -0.027 0.000 3.088 137 T HA 0.165 4.515 4.350 -0.000 0.000 0.259 137 T C 1.061 175.747 174.700 -0.022 0.000 1.122 137 T CA 0.084 62.172 62.100 -0.019 0.000 1.095 137 T CB -0.735 68.127 68.868 -0.009 0.000 0.930 137 T HN 0.574 nan 8.240 nan 0.000 0.508 138 c N 2.882 121.462 118.600 -0.034 0.000 2.637 138 c HA 0.466 5.035 4.570 -0.000 0.000 0.418 138 c C 0.564 174.640 174.090 -0.022 0.000 1.319 138 c CA -1.116 55.199 56.329 -0.023 0.000 1.949 138 c CB -1.003 41.469 42.510 -0.064 0.000 2.639 138 c HN 0.474 nan 8.230 nan 0.000 0.594 139 I N 3.066 123.666 120.570 0.049 0.000 2.412 139 I HA 0.653 4.823 4.170 -0.000 0.000 0.296 139 I C 0.644 176.873 176.117 0.185 0.000 0.987 139 I CA 0.799 62.125 61.300 0.044 0.000 1.180 139 I CB 0.656 38.623 38.000 -0.055 0.000 1.340 139 I HN 1.021 nan 8.210 nan 0.000 0.455 140 G N 4.311 113.170 108.800 0.099 0.000 2.675 140 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.686 140 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.686 140 G C -0.712 174.313 174.900 0.208 0.000 1.215 140 G CA -0.953 44.253 45.100 0.175 0.000 0.777 140 G HN 0.633 nan 8.290 nan 0.000 0.638 141 T N 1.141 115.799 114.554 0.173 0.000 2.887 141 T HA 0.528 4.878 4.350 -0.000 0.000 0.288 141 T C -0.514 174.257 174.700 0.119 0.000 1.021 141 T CA -0.394 61.814 62.100 0.180 0.000 1.000 141 T CB 1.849 70.752 68.868 0.057 0.000 1.034 141 T HN 0.732 nan 8.240 nan 0.000 0.467 142 D N 3.453 123.926 120.400 0.121 0.000 2.338 142 D HA 0.149 4.789 4.640 -0.000 0.000 0.255 142 D C -1.140 175.302 176.300 0.236 0.000 1.237 142 D CA -2.144 51.969 54.000 0.188 0.000 0.883 142 D CB 1.352 42.262 40.800 0.183 0.000 1.087 142 D HN 0.102 nan 8.370 nan 0.000 0.485 143 P HA -0.140 nan 4.420 nan 0.000 0.218 143 P C 0.719 178.349 177.300 0.550 0.000 1.148 143 P CA 0.729 63.962 63.100 0.221 0.000 0.822 143 P CB 0.376 32.061 31.700 -0.025 0.000 0.784 144 N N -0.435 118.644 118.700 0.632 0.000 2.313 144 N HA 0.011 4.751 4.740 -0.000 0.000 0.207 144 N C 0.840 176.612 175.510 0.436 0.000 1.141 144 N CA 0.091 53.506 53.050 0.608 0.000 0.830 144 N CB -0.249 38.500 38.487 0.438 0.000 1.008 144 N HN -0.118 nan 8.380 nan 0.000 0.481 145 R N -0.842 119.886 120.500 0.381 0.000 2.565 145 R HA 0.229 4.569 4.340 -0.000 0.000 0.347 145 R C 0.391 176.897 176.300 0.344 0.000 1.010 145 R CA -0.070 56.193 56.100 0.273 0.000 1.126 145 R CB -0.336 30.046 30.300 0.137 0.000 1.331 145 R HN 0.267 nan 8.270 nan 0.000 0.552 146 N N 0.007 118.925 118.700 0.363 0.000 2.205 146 N HA 0.110 4.850 4.740 -0.000 0.000 0.201 146 N C -0.636 174.812 175.510 -0.103 0.000 1.128 146 N CA -0.035 53.116 53.050 0.169 0.000 0.867 146 N CB 0.465 38.918 38.487 -0.057 0.000 0.996 146 N HN -0.108 nan 8.380 nan 0.000 0.503 147 F N 0.824 120.832 119.950 0.096 0.000 2.378 147 F HA 0.178 4.705 4.527 -0.000 0.000 0.325 147 F C 0.950 176.754 175.800 0.007 0.000 1.097 147 F CA -0.817 57.127 58.000 -0.092 0.000 1.079 147 F CB 0.774 39.729 39.000 -0.074 0.000 1.240 147 F HN -0.133 nan 8.300 nan 0.000 0.519 148 D N 1.865 122.289 120.400 0.040 0.000 2.801 148 D HA 0.368 5.008 4.640 -0.000 0.000 0.232 148 D C -0.849 175.633 176.300 0.303 0.000 1.128 148 D CA 0.241 54.319 54.000 0.130 0.000 1.003 148 D CB -0.404 40.441 40.800 0.075 0.000 1.110 148 D HN 0.529 nan 8.370 nan 0.000 0.477 149 A N 1.022 123.976 122.820 0.223 0.000 2.545 149 A HA 0.591 4.911 4.320 -0.000 0.000 0.300 149 A C 1.020 178.333 177.584 -0.452 0.000 1.252 149 A CA -0.350 51.649 52.037 -0.064 0.000 0.753 149 A CB 0.629 19.735 19.000 0.176 0.000 1.144 149 A HN 0.419 nan 8.150 nan 0.000 0.457 150 G N 1.142 109.571 108.800 -0.619 0.000 2.390 150 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.299 150 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.299 150 G C 0.250 175.098 174.900 -0.086 0.000 1.002 150 G CA 0.640 45.491 45.100 -0.415 0.000 0.979 150 G HN 1.594 nan 8.290 nan 0.000 0.513 151 W N -0.900 120.318 121.300 -0.136 0.000 2.476 151 W HA 0.274 4.934 4.660 -0.000 0.000 0.338 151 W C 1.295 177.786 176.519 -0.046 0.000 1.328 151 W CA 0.608 57.914 57.345 -0.067 0.000 1.300 151 W CB -0.176 29.247 29.460 -0.062 0.000 1.252 151 W HN 0.971 nan 8.180 nan 0.000 0.568 152 c N 4.921 123.030 118.600 -0.818 0.000 4.358 152 c HA -0.308 4.262 4.570 -0.000 0.000 0.287 152 c C 2.053 175.895 174.090 -0.412 0.000 1.414 152 c CA 2.015 57.838 56.329 -0.843 0.000 1.949 152 c CB -2.528 39.061 42.510 -1.535 0.000 1.274 152 c HN 0.932 nan 8.230 nan 0.000 0.793 153 T N -4.182 110.237 114.554 -0.225 0.000 3.067 153 T HA 0.328 4.678 4.350 -0.000 0.000 0.257 153 T C 0.569 175.223 174.700 -0.077 0.000 1.105 153 T CA 1.314 63.344 62.100 -0.116 0.000 1.104 153 T CB 0.455 69.296 68.868 -0.045 0.000 0.925 153 T HN 0.893 nan 8.240 nan 0.000 0.498 154 T N -0.933 113.578 114.554 -0.071 0.000 2.885 154 T HA 0.482 4.831 4.350 -0.000 0.000 0.322 154 T C 0.436 175.112 174.700 -0.040 0.000 1.387 154 T CA 0.348 62.418 62.100 -0.049 0.000 1.041 154 T CB 0.940 69.787 68.868 -0.035 0.000 1.287 154 T HN 0.844 nan 8.240 nan 0.000 0.491 155 G N 1.156 109.932 108.800 -0.040 0.000 2.225 155 G HA2 0.180 4.139 3.960 -0.000 0.000 0.267 155 G HA3 0.180 4.139 3.960 -0.000 0.000 0.267 155 G C 0.187 175.065 174.900 -0.037 0.000 1.024 155 G CA 0.453 45.534 45.100 -0.031 0.000 0.784 155 G HN 1.429 nan 8.290 nan 0.000 0.507 156 A N -1.362 121.417 122.820 -0.068 0.000 2.539 156 A HA 0.908 5.228 4.320 -0.000 0.000 0.296 156 A C -0.086 177.450 177.584 -0.081 0.000 1.073 156 A CA 0.549 52.539 52.037 -0.077 0.000 0.700 156 A CB 1.625 20.544 19.000 -0.135 0.000 1.296 156 A HN 1.527 nan 8.150 nan 0.000 0.405 157 S N -0.589 115.091 115.700 -0.034 0.000 2.565 157 S HA 0.531 5.001 4.470 -0.000 0.000 0.290 157 S C 1.110 175.760 174.600 0.082 0.000 1.150 157 S CA 0.326 58.534 58.200 0.013 0.000 1.058 157 S CB 0.923 64.149 63.200 0.044 0.000 1.032 157 S HN 1.356 nan 8.310 nan 0.000 0.510 158 T N -0.076 114.525 114.554 0.079 0.000 3.086 158 T HA 0.189 4.539 4.350 -0.000 0.000 0.250 158 T C 0.133 174.962 174.700 0.215 0.000 1.074 158 T CA -0.190 62.011 62.100 0.169 0.000 0.988 158 T CB -0.137 68.762 68.868 0.052 0.000 0.988 158 T HN 0.489 nan 8.240 nan 0.000 0.530 159 D N 2.895 123.350 120.400 0.091 0.000 2.313 159 D HA 0.231 4.870 4.640 -0.000 0.000 0.239 159 D C -1.522 174.565 176.300 -0.356 0.000 1.142 159 D CA -2.449 51.490 54.000 -0.101 0.000 0.847 159 D CB 2.205 42.967 40.800 -0.064 0.000 1.082 159 D HN 0.005 nan 8.370 nan 0.000 0.480 160 P HA -0.073 nan 4.420 nan 0.000 0.225 160 P C 1.074 178.125 177.300 -0.415 0.000 1.148 160 P CA 0.497 62.916 63.100 -1.135 0.000 0.779 160 P CB 0.146 31.328 31.700 -0.862 0.000 0.780 161 c N -0.718 117.737 118.600 -0.241 0.000 2.562 161 c HA 0.148 4.718 4.570 -0.000 0.000 0.266 161 c C 0.818 174.862 174.090 -0.077 0.000 1.382 161 c CA -0.083 56.178 56.329 -0.112 0.000 1.742 161 c CB -1.423 41.039 42.510 -0.079 0.000 1.812 161 c HN 0.202 nan 8.230 nan 0.000 0.559 162 D N 0.564 120.919 120.400 -0.075 0.000 2.229 162 D HA 0.134 4.774 4.640 -0.000 0.000 0.249 162 D C 0.807 177.079 176.300 -0.046 0.000 1.027 162 D CA -0.285 53.687 54.000 -0.045 0.000 0.923 162 D CB 0.606 41.394 40.800 -0.019 0.000 1.174 162 D HN 0.287 nan 8.370 nan 0.000 0.443 163 E N -0.488 119.659 120.200 -0.088 0.000 2.268 163 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 163 E C 0.769 177.323 176.600 -0.077 0.000 0.995 163 E CA 0.869 57.181 56.400 -0.146 0.000 0.836 163 E CB 0.137 29.732 29.700 -0.176 0.000 0.763 163 E HN 0.465 nan 8.360 nan 0.000 0.491 164 T N -2.058 112.487 114.554 -0.015 0.000 3.248 164 T HA 0.037 4.387 4.350 -0.000 0.000 0.271 164 T C 0.020 174.768 174.700 0.080 0.000 1.005 164 T CA -0.623 61.492 62.100 0.025 0.000 0.902 164 T CB -0.423 68.441 68.868 -0.007 0.000 1.102 164 T HN 0.009 nan 8.240 nan 0.000 0.548 165 Y N 2.501 122.783 120.300 -0.029 0.000 2.805 165 Y HA 0.162 4.712 4.550 -0.000 0.000 0.331 165 Y C 1.584 177.506 175.900 0.036 0.000 1.241 165 Y CA -1.449 56.644 58.100 -0.011 0.000 1.546 165 Y CB 0.217 38.673 38.460 -0.007 0.000 1.248 165 Y HN 0.542 nan 8.280 nan 0.000 0.559 166 c N 4.226 122.590 118.600 -0.393 0.000 2.562 166 c HA 0.640 5.210 4.570 -0.000 0.000 0.266 166 c C 1.101 175.040 174.090 -0.252 0.000 1.382 166 c CA 0.078 56.237 56.329 -0.283 0.000 1.742 166 c CB -1.571 40.672 42.510 -0.446 0.000 1.812 166 c HN 1.433 nan 8.230 nan 0.000 0.559 167 G N 0.832 108.950 108.800 -1.137 0.000 2.655 167 G HA2 0.009 3.969 3.960 -0.000 0.000 0.680 167 G HA3 0.009 3.969 3.960 -0.000 0.000 0.680 167 G C 0.468 175.270 174.900 -0.164 0.000 1.302 167 G CA 0.306 44.987 45.100 -0.698 0.000 0.872 167 G HN 1.146 nan 8.290 nan 0.000 0.540 168 S N -0.659 115.063 115.700 0.038 0.000 2.461 168 S HA 0.580 5.050 4.470 -0.000 0.000 0.228 168 S C 1.122 175.758 174.600 0.061 0.000 1.005 168 S CA 1.832 60.118 58.200 0.144 0.000 0.942 168 S CB 0.115 63.373 63.200 0.096 0.000 0.776 168 S HN 2.522 nan 8.310 nan 0.000 0.514 169 A N 0.052 122.738 122.820 -0.225 0.000 2.567 169 A HA 0.744 5.064 4.320 -0.000 0.000 0.291 169 A C -0.592 176.283 177.584 -1.181 0.000 1.048 169 A CA -0.571 50.930 52.037 -0.892 0.000 0.661 169 A CB 0.019 18.714 19.000 -0.509 0.000 1.288 169 A HN 1.052 nan 8.150 nan 0.000 0.424 170 A N 0.359 122.117 122.820 -1.770 0.000 2.540 170 A HA 0.473 4.793 4.320 -0.000 0.000 0.239 170 A C 0.696 177.866 177.584 -0.690 0.000 1.061 170 A CA 1.264 52.569 52.037 -1.220 0.000 0.758 170 A CB -0.787 17.652 19.000 -0.935 0.000 0.991 170 A HN 1.507 nan 8.150 nan 0.000 0.502 171 E N 0.792 120.630 120.200 -0.603 0.000 2.971 171 E HA -0.257 4.092 4.350 -0.000 0.000 0.278 171 E C 1.197 177.580 176.600 -0.362 0.000 1.009 171 E CA 0.755 56.842 56.400 -0.521 0.000 0.862 171 E CB -2.107 27.300 29.700 -0.488 0.000 1.436 171 E HN 1.089 nan 8.360 nan 0.000 0.434 172 S N -0.492 115.012 115.700 -0.327 0.000 2.419 172 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 172 S C 0.817 175.330 174.600 -0.146 0.000 1.016 172 S CA 0.669 58.743 58.200 -0.210 0.000 0.974 172 S CB 0.201 63.299 63.200 -0.170 0.000 0.786 172 S HN 0.192 nan 8.310 nan 0.000 0.492 173 E N 1.566 121.662 120.200 -0.173 0.000 2.283 173 E HA 0.307 4.657 4.350 -0.000 0.000 0.278 173 E C 0.519 177.044 176.600 -0.124 0.000 1.027 173 E CA -0.288 56.041 56.400 -0.118 0.000 0.843 173 E CB 1.005 30.628 29.700 -0.127 0.000 1.062 173 E HN 0.342 nan 8.360 nan 0.000 0.401 174 K N 1.728 122.097 120.400 -0.050 0.000 2.103 174 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 174 K C 1.416 177.963 176.600 -0.089 0.000 1.048 174 K CA 1.507 57.762 56.287 -0.054 0.000 0.930 174 K CB 0.147 32.645 32.500 -0.003 0.000 0.716 174 K HN 0.336 nan 8.250 nan 0.000 0.444 175 E N -0.329 119.814 120.200 -0.096 0.000 2.072 175 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 175 E C 2.100 178.602 176.600 -0.164 0.000 0.985 175 E CA 1.866 58.194 56.400 -0.120 0.000 0.801 175 E CB -0.278 29.343 29.700 -0.132 0.000 0.750 175 E HN 0.452 nan 8.360 nan 0.000 0.452 176 T N -0.947 113.454 114.554 -0.255 0.000 2.896 176 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 176 T C 1.884 176.318 174.700 -0.442 0.000 1.050 176 T CA 1.092 62.933 62.100 -0.431 0.000 1.140 176 T CB -0.128 68.274 68.868 -0.777 0.000 0.877 176 T HN 0.027 nan 8.240 nan 0.000 0.457 177 K N 1.634 121.827 120.400 -0.344 0.000 2.063 177 K HA -0.021 4.299 4.320 -0.000 0.000 0.208 177 K C 2.590 179.098 176.600 -0.153 0.000 1.048 177 K CA 1.303 57.430 56.287 -0.266 0.000 0.928 177 K CB -0.675 31.708 32.500 -0.196 0.000 0.713 177 K HN 0.399 nan 8.250 nan 0.000 0.442 178 A N 1.234 123.994 122.820 -0.100 0.000 1.902 178 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 178 A C 2.057 179.666 177.584 0.042 0.000 1.181 178 A CA 1.499 53.523 52.037 -0.022 0.000 0.623 178 A CB -0.652 18.333 19.000 -0.024 0.000 0.818 178 A HN 0.407 nan 8.150 nan 0.000 0.443 179 L N -0.323 120.921 121.223 0.035 0.000 2.027 179 L HA 0.006 4.346 4.340 -0.000 0.000 0.206 179 L C 2.658 179.590 176.870 0.104 0.000 1.074 179 L CA 2.257 57.176 54.840 0.132 0.000 0.745 179 L CB -0.933 41.269 42.059 0.237 0.000 0.898 179 L HN 0.327 nan 8.230 nan 0.000 0.433 180 A N -0.861 121.932 122.820 -0.045 0.000 1.902 180 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 180 A C 2.014 179.608 177.584 0.015 0.000 1.181 180 A CA 1.798 53.693 52.037 -0.236 0.000 0.623 180 A CB -0.861 17.757 19.000 -0.636 0.000 0.818 180 A HN 0.523 nan 8.150 nan 0.000 0.443 181 D N -1.060 119.338 120.400 -0.002 0.000 2.104 181 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 181 D C 1.619 177.963 176.300 0.073 0.000 0.994 181 D CA 1.377 55.398 54.000 0.036 0.000 0.830 181 D CB -0.445 40.367 40.800 0.019 0.000 0.959 181 D HN 0.471 nan 8.370 nan 0.000 0.452 182 F N 1.131 121.073 119.950 -0.014 0.000 2.102 182 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 182 F C 2.211 177.984 175.800 -0.046 0.000 1.105 182 F CA 1.188 59.172 58.000 -0.026 0.000 1.239 182 F CB -0.223 38.767 39.000 -0.017 0.000 0.991 182 F HN -0.114 nan 8.300 nan 0.000 0.474 183 I N -0.157 120.443 120.570 0.050 0.000 2.252 183 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 183 I C 2.587 178.678 176.117 -0.043 0.000 1.102 183 I CA 1.245 62.521 61.300 -0.040 0.000 1.385 183 I CB -0.475 37.586 38.000 0.101 0.000 1.064 183 I HN 0.070 nan 8.210 nan 0.000 0.414 184 R N 1.005 121.564 120.500 0.099 0.000 2.091 184 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 184 R C 1.831 178.095 176.300 -0.060 0.000 1.136 184 R CA 1.544 57.680 56.100 0.060 0.000 0.959 184 R CB -0.099 30.287 30.300 0.142 0.000 0.856 184 R HN 0.332 nan 8.270 nan 0.000 0.437 185 N N 0.300 118.924 118.700 -0.127 0.000 2.515 185 N HA -0.034 4.705 4.740 -0.000 0.000 0.185 185 N C -0.588 174.777 175.510 -0.242 0.000 1.109 185 N CA 0.617 53.567 53.050 -0.166 0.000 0.903 185 N CB 0.212 38.599 38.487 -0.166 0.000 0.969 185 N HN 0.177 nan 8.380 nan 0.000 0.450 186 N N -0.006 118.503 118.700 -0.317 0.000 2.573 186 N HA 0.100 4.840 4.740 -0.000 0.000 0.262 186 N C -0.139 175.289 175.510 -0.136 0.000 1.029 186 N CA -0.049 52.826 53.050 -0.291 0.000 0.882 186 N CB 1.668 39.798 38.487 -0.594 0.000 1.204 186 N HN -0.200 nan 8.380 nan 0.000 0.519 187 S N 0.017 115.697 115.700 -0.033 0.000 2.522 187 S HA -0.304 4.166 4.470 -0.000 0.000 0.252 187 S C 1.566 176.180 174.600 0.023 0.000 1.326 187 S CA 2.398 60.593 58.200 -0.008 0.000 1.609 187 S CB -0.721 62.474 63.200 -0.008 0.000 2.131 187 S HN 0.798 nan 8.310 nan 0.000 0.705 188 S N -0.386 115.343 115.700 0.050 0.000 2.665 188 S HA 0.389 4.859 4.470 -0.000 0.000 0.240 188 S C 0.428 175.105 174.600 0.129 0.000 1.081 188 S CA -0.309 57.952 58.200 0.101 0.000 0.887 188 S CB -0.063 63.241 63.200 0.174 0.000 0.805 188 S HN 0.478 nan 8.310 nan 0.000 0.486 189 I N 3.117 123.773 120.570 0.143 0.000 2.505 189 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 189 I C 0.894 177.095 176.117 0.140 0.000 1.104 189 I CA -0.174 61.244 61.300 0.197 0.000 1.387 189 I CB 0.764 38.895 38.000 0.219 0.000 1.404 189 I HN 0.153 nan 8.210 nan 0.000 0.528 190 K N 5.120 125.617 120.400 0.162 0.000 2.373 190 K HA 0.433 4.753 4.320 -0.000 0.000 0.200 190 K C 0.017 176.775 176.600 0.263 0.000 1.054 190 K CA 0.098 56.486 56.287 0.167 0.000 1.065 190 K CB 1.249 33.842 32.500 0.154 0.000 0.886 190 K HN 0.655 nan 8.250 nan 0.000 0.546 191 A N 0.621 123.608 122.820 0.278 0.000 2.572 191 A HA 0.583 4.903 4.320 -0.000 0.000 0.295 191 A C -2.088 175.744 177.584 0.413 0.000 1.072 191 A CA -0.636 51.615 52.037 0.357 0.000 0.691 191 A CB 1.247 20.459 19.000 0.353 0.000 1.291 191 A HN 0.137 nan 8.150 nan 0.000 0.404 192 Y N 1.701 122.173 120.300 0.288 0.000 2.338 192 Y HA 0.710 5.260 4.550 -0.000 0.000 0.333 192 Y C -1.528 174.585 175.900 0.355 0.000 0.968 192 Y CA -1.026 57.267 58.100 0.321 0.000 1.123 192 Y CB 1.405 39.995 38.460 0.218 0.000 1.165 192 Y HN 0.600 nan 8.280 nan 0.000 0.452 193 L N 6.060 127.145 121.223 -0.229 0.000 2.356 193 L HA 0.564 4.904 4.340 -0.000 0.000 0.277 193 L C -0.407 176.246 176.870 -0.362 0.000 0.996 193 L CA -0.818 53.949 54.840 -0.123 0.000 0.822 193 L CB 2.191 44.279 42.059 0.048 0.000 1.256 193 L HN 0.633 nan 8.230 nan 0.000 0.413 194 T N 4.252 118.683 114.554 -0.204 0.000 2.809 194 T HA 0.593 4.943 4.350 -0.000 0.000 0.284 194 T C -0.585 174.215 174.700 0.165 0.000 0.992 194 T CA -0.457 61.583 62.100 -0.099 0.000 0.957 194 T CB 0.631 69.408 68.868 -0.152 0.000 0.942 194 T HN 0.244 nan 8.240 nan 0.000 0.439 195 I N 6.160 126.812 120.570 0.137 0.000 2.336 195 I HA 0.455 4.625 4.170 -0.000 0.000 0.292 195 I C 0.634 176.853 176.117 0.171 0.000 0.991 195 I CA -0.508 60.907 61.300 0.192 0.000 1.227 195 I CB 0.799 38.883 38.000 0.140 0.000 1.366 195 I HN 0.709 nan 8.210 nan 0.000 0.466 196 H N 3.247 122.424 119.070 0.179 0.000 2.906 196 H HA 0.701 5.257 4.556 -0.000 0.000 0.337 196 H C -0.460 175.021 175.328 0.255 0.000 1.257 196 H CA -0.610 55.571 56.048 0.221 0.000 1.192 196 H CB 2.665 32.538 29.762 0.185 0.000 1.912 196 H HN 0.641 nan 8.280 nan 0.000 0.573 197 S N -0.057 115.915 115.700 0.453 0.000 2.625 197 S HA 0.493 4.963 4.470 -0.000 0.000 0.271 197 S C -1.485 173.355 174.600 0.401 0.000 1.161 197 S CA -0.896 57.537 58.200 0.389 0.000 0.820 197 S CB 1.722 65.179 63.200 0.428 0.000 1.137 197 S HN 0.616 nan 8.310 nan 0.000 0.470 198 Y N -1.337 119.069 120.300 0.176 0.000 2.650 198 Y HA 0.931 5.481 4.550 -0.000 0.000 0.331 198 Y C 0.819 176.699 175.900 -0.033 0.000 1.082 198 Y CA -0.742 57.380 58.100 0.036 0.000 1.171 198 Y CB 1.304 39.718 38.460 -0.077 0.000 1.326 198 Y HN 0.766 nan 8.280 nan 0.000 0.513 199 S N -1.756 113.965 115.700 0.035 0.000 4.424 199 S HA -0.119 4.351 4.470 -0.000 0.000 0.062 199 S C -0.608 173.859 174.600 -0.221 0.000 0.840 199 S CA 0.053 58.201 58.200 -0.088 0.000 1.089 199 S CB -0.884 62.196 63.200 -0.199 0.000 0.540 199 S HN 0.791 nan 8.310 nan 0.000 0.778 200 Q N 0.338 119.900 119.800 -0.396 0.000 2.455 200 Q HA -0.133 4.207 4.340 -0.000 0.000 0.343 200 Q C -0.743 174.658 176.000 -0.998 0.000 1.458 200 Q CA 1.094 56.228 55.803 -1.116 0.000 0.923 200 Q CB -1.169 27.100 28.738 -0.783 0.000 1.149 200 Q HN 0.626 nan 8.270 nan 0.000 0.357 201 M N 0.963 120.207 119.600 -0.592 0.000 2.531 201 M HA 0.600 5.079 4.480 -0.000 0.000 0.286 201 M C -0.707 175.588 176.300 -0.007 0.000 1.232 201 M CA -0.770 54.431 55.300 -0.164 0.000 0.877 201 M CB 2.198 34.700 32.600 -0.164 0.000 1.726 201 M HN 0.169 nan 8.290 nan 0.000 0.463 202 I N 3.322 123.882 120.570 -0.017 0.000 2.355 202 I HA 0.469 4.639 4.170 -0.000 0.000 0.288 202 I C -1.040 175.044 176.117 -0.055 0.000 0.999 202 I CA -0.578 60.571 61.300 -0.251 0.000 1.163 202 I CB 1.216 38.941 38.000 -0.458 0.000 1.316 202 I HN 0.469 nan 8.210 nan 0.000 0.454 203 L N 6.979 128.171 121.223 -0.050 0.000 2.331 203 L HA 0.564 4.904 4.340 -0.000 0.000 0.275 203 L C -0.792 176.146 176.870 0.114 0.000 1.022 203 L CA -0.939 53.858 54.840 -0.072 0.000 0.812 203 L CB 1.474 43.436 42.059 -0.162 0.000 1.257 203 L HN 0.492 nan 8.230 nan 0.000 0.435 204 Y N 0.657 120.962 120.300 0.008 0.000 2.633 204 Y HA 0.766 5.316 4.550 -0.000 0.000 0.339 204 Y C -2.841 172.885 175.900 -0.289 0.000 1.045 204 Y CA -3.591 54.405 58.100 -0.174 0.000 1.098 204 Y CB 0.017 38.346 38.460 -0.218 0.000 1.296 204 Y HN 0.291 nan 8.280 nan 0.000 0.494 205 P HA 0.086 nan 4.420 nan 0.000 0.269 205 P C -1.407 175.636 177.300 -0.428 0.000 1.217 205 P CA 0.379 63.128 63.100 -0.584 0.000 0.783 205 P CB 0.308 31.227 31.700 -1.301 0.000 0.898 206 Y N -0.623 119.521 120.300 -0.260 0.000 2.496 206 Y HA 0.311 4.861 4.550 -0.000 0.000 0.331 206 Y C 1.639 177.369 175.900 -0.283 0.000 1.140 206 Y CA 0.224 58.132 58.100 -0.320 0.000 1.166 206 Y CB 1.530 39.683 38.460 -0.512 0.000 1.249 206 Y HN 0.244 nan 8.280 nan 0.000 0.479 207 S N -0.376 115.300 115.700 -0.040 0.000 2.506 207 S HA -0.063 4.407 4.470 -0.000 0.000 0.219 207 S C 1.237 175.812 174.600 -0.041 0.000 1.031 207 S CA -0.056 58.101 58.200 -0.071 0.000 0.911 207 S CB -0.059 63.115 63.200 -0.042 0.000 0.812 207 S HN 0.781 nan 8.310 nan 0.000 0.497 208 Y N 1.956 122.266 120.300 0.015 0.000 2.544 208 Y HA 0.503 5.053 4.550 -0.000 0.000 0.286 208 Y C 0.241 176.073 175.900 -0.112 0.000 1.141 208 Y CA -0.172 57.912 58.100 -0.028 0.000 1.299 208 Y CB -0.242 38.242 38.460 0.041 0.000 1.030 208 Y HN 0.098 nan 8.280 nan 0.000 0.543 209 D N -2.180 117.973 120.400 -0.412 0.000 2.602 209 D HA 0.221 4.861 4.640 -0.000 0.000 0.236 209 D C -0.564 175.529 176.300 -0.344 0.000 1.209 209 D CA -0.826 52.956 54.000 -0.363 0.000 0.831 209 D CB 0.683 41.246 40.800 -0.396 0.000 1.478 209 D HN -0.020 nan 8.370 nan 0.000 0.438 210 Y N 0.545 120.782 120.300 -0.106 0.000 2.578 210 Y HA 0.034 4.583 4.550 -0.000 0.000 0.297 210 Y C 1.071 176.928 175.900 -0.071 0.000 1.176 210 Y CA 0.069 58.125 58.100 -0.074 0.000 1.315 210 Y CB 0.076 38.507 38.460 -0.047 0.000 1.031 210 Y HN 0.181 nan 8.280 nan 0.000 0.524 211 K N 0.900 121.297 120.400 -0.006 0.000 2.276 211 K HA 0.233 4.553 4.320 -0.000 0.000 0.259 211 K C -0.726 175.928 176.600 0.089 0.000 1.001 211 K CA -0.149 56.130 56.287 -0.013 0.000 0.927 211 K CB 0.819 33.233 32.500 -0.143 0.000 0.969 211 K HN 0.124 nan 8.250 nan 0.000 0.490 212 L N 2.001 123.298 121.223 0.124 0.000 2.331 212 L HA 0.434 4.774 4.340 -0.000 0.000 0.275 212 L C -1.980 175.014 176.870 0.207 0.000 1.022 212 L CA -2.700 52.237 54.840 0.162 0.000 0.812 212 L CB 1.694 43.816 42.059 0.104 0.000 1.257 212 L HN 0.702 nan 8.230 nan 0.000 0.435 213 P HA 0.065 nan 4.420 nan 0.000 0.272 213 P C -0.149 177.192 177.300 0.069 0.000 1.223 213 P CA -0.200 62.899 63.100 -0.000 0.000 0.784 213 P CB 0.826 32.196 31.700 -0.550 0.000 0.923 214 E N 1.264 121.547 120.200 0.138 0.000 2.153 214 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 214 E C 0.869 177.496 176.600 0.046 0.000 0.988 214 E CA 1.269 57.722 56.400 0.089 0.000 0.811 214 E CB -0.284 29.470 29.700 0.090 0.000 0.746 214 E HN 0.667 nan 8.360 nan 0.000 0.466 215 N N 0.638 119.357 118.700 0.033 0.000 2.455 215 N HA -0.008 4.732 4.740 -0.000 0.000 0.258 215 N C 0.757 176.216 175.510 -0.085 0.000 1.158 215 N CA 0.069 53.111 53.050 -0.013 0.000 0.893 215 N CB -0.041 38.435 38.487 -0.018 0.000 1.173 215 N HN 0.072 nan 8.380 nan 0.000 0.503 216 N N 0.793 119.446 118.700 -0.079 0.000 2.166 216 N HA -0.232 4.508 4.740 -0.000 0.000 0.186 216 N C 1.755 177.172 175.510 -0.155 0.000 1.019 216 N CA 1.317 54.286 53.050 -0.136 0.000 0.856 216 N CB -0.164 38.330 38.487 0.012 0.000 0.993 216 N HN 0.337 nan 8.380 nan 0.000 0.426 217 A N 0.589 123.371 122.820 -0.063 0.000 1.902 217 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 217 A C 2.215 179.754 177.584 -0.074 0.000 1.181 217 A CA 1.552 53.565 52.037 -0.040 0.000 0.623 217 A CB -0.849 18.150 19.000 -0.002 0.000 0.818 217 A HN 0.561 nan 8.150 nan 0.000 0.443 218 E N -0.119 120.036 120.200 -0.074 0.000 2.077 218 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 218 E C 1.933 178.445 176.600 -0.146 0.000 0.989 218 E CA 1.125 57.482 56.400 -0.072 0.000 0.800 218 E CB -0.197 29.511 29.700 0.013 0.000 0.746 218 E HN 0.628 nan 8.360 nan 0.000 0.452 219 L N 1.133 122.212 121.223 -0.240 0.000 2.093 219 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 219 L C 2.722 179.330 176.870 -0.438 0.000 1.085 219 L CA 0.985 55.612 54.840 -0.356 0.000 0.755 219 L CB -0.624 40.962 42.059 -0.788 0.000 0.904 219 L HN 0.299 nan 8.230 nan 0.000 0.435 220 N N 0.383 118.801 118.700 -0.470 0.000 2.120 220 N HA -0.195 4.544 4.740 -0.000 0.000 0.188 220 N C 1.510 176.991 175.510 -0.048 0.000 1.024 220 N CA 1.251 54.253 53.050 -0.080 0.000 0.852 220 N CB 0.015 38.567 38.487 0.109 0.000 1.003 220 N HN 0.383 nan 8.380 nan 0.000 0.424 221 N N 1.064 119.706 118.700 -0.097 0.000 2.270 221 N HA -0.117 4.623 4.740 -0.000 0.000 0.181 221 N C 1.755 177.148 175.510 -0.196 0.000 1.016 221 N CA 0.312 53.294 53.050 -0.114 0.000 0.870 221 N CB -0.158 38.286 38.487 -0.071 0.000 0.979 221 N HN 0.248 nan 8.380 nan 0.000 0.431 222 L N 1.488 122.577 121.223 -0.222 0.000 2.056 222 L HA 0.016 4.355 4.340 -0.000 0.000 0.207 222 L C 2.180 178.865 176.870 -0.309 0.000 1.078 222 L CA 1.414 56.107 54.840 -0.245 0.000 0.749 222 L CB -0.921 40.991 42.059 -0.246 0.000 0.901 222 L HN 0.046 nan 8.230 nan 0.000 0.433 223 A N -0.598 122.025 122.820 -0.329 0.000 1.930 223 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 223 A C 2.440 179.535 177.584 -0.814 0.000 1.175 223 A CA 1.762 53.505 52.037 -0.490 0.000 0.627 223 A CB -0.626 18.266 19.000 -0.181 0.000 0.815 223 A HN 0.490 nan 8.150 nan 0.000 0.443 224 K N -0.070 119.768 120.400 -0.938 0.000 2.032 224 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 224 K C 2.114 178.390 176.600 -0.541 0.000 1.048 224 K CA 1.438 57.163 56.287 -0.936 0.000 0.927 224 K CB -0.341 31.907 32.500 -0.420 0.000 0.712 224 K HN 0.355 nan 8.250 nan 0.000 0.441 225 A N 0.907 123.436 122.820 -0.486 0.000 1.930 225 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 225 A C 2.297 179.412 177.584 -0.783 0.000 1.175 225 A CA 1.643 53.321 52.037 -0.597 0.000 0.627 225 A CB -0.584 18.019 19.000 -0.662 0.000 0.815 225 A HN 0.488 nan 8.150 nan 0.000 0.443 226 A N 0.046 122.455 122.820 -0.685 0.000 1.930 226 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 226 A C 2.283 179.642 177.584 -0.376 0.000 1.175 226 A CA 2.044 53.783 52.037 -0.495 0.000 0.627 226 A CB -1.142 17.661 19.000 -0.328 0.000 0.815 226 A HN 1.110 nan 8.150 nan 0.000 0.443 227 V N -1.659 118.027 119.914 -0.379 0.000 2.548 227 V HA -0.145 3.975 4.120 -0.000 0.000 0.249 227 V C 2.167 178.142 176.094 -0.197 0.000 1.055 227 V CA 2.290 64.433 62.300 -0.262 0.000 1.065 227 V CB -0.863 30.886 31.823 -0.124 0.000 0.681 227 V HN 0.555 nan 8.190 nan 0.000 0.462 228 K N 0.755 121.017 120.400 -0.230 0.000 2.026 228 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 228 K C 2.268 178.771 176.600 -0.162 0.000 1.048 228 K CA 2.006 58.193 56.287 -0.167 0.000 0.929 228 K CB -0.182 32.206 32.500 -0.185 0.000 0.713 228 K HN 0.551 nan 8.250 nan 0.000 0.439 229 E N 1.079 121.143 120.200 -0.226 0.000 2.077 229 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 229 E C 1.953 178.485 176.600 -0.113 0.000 0.989 229 E CA 1.113 57.420 56.400 -0.155 0.000 0.800 229 E CB -0.250 29.352 29.700 -0.164 0.000 0.746 229 E HN 0.399 nan 8.360 nan 0.000 0.452 230 L N -0.357 120.774 121.223 -0.152 0.000 2.083 230 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 230 L C 2.159 178.976 176.870 -0.089 0.000 1.083 230 L CA 1.596 56.346 54.840 -0.151 0.000 0.752 230 L CB -0.334 41.533 42.059 -0.320 0.000 0.899 230 L HN 0.265 nan 8.230 nan 0.000 0.433 231 A N -0.854 121.923 122.820 -0.073 0.000 2.119 231 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 231 A C 2.250 179.819 177.584 -0.025 0.000 1.153 231 A CA 1.495 53.523 52.037 -0.015 0.000 0.692 231 A CB -0.965 18.035 19.000 -0.000 0.000 0.799 231 A HN 0.631 nan 8.150 nan 0.000 0.458 232 T N -2.466 112.055 114.554 -0.055 0.000 2.962 232 T HA -0.081 4.269 4.350 -0.000 0.000 0.270 232 T C 1.627 176.262 174.700 -0.109 0.000 1.088 232 T CA 1.428 63.490 62.100 -0.064 0.000 1.127 232 T CB -0.249 68.583 68.868 -0.060 0.000 0.883 232 T HN 0.165 nan 8.240 nan 0.000 0.493 233 L N -0.687 120.442 121.223 -0.158 0.000 2.084 233 L HA 0.317 4.657 4.340 -0.000 0.000 0.202 233 L C 1.337 177.877 176.870 -0.549 0.000 1.074 233 L CA 1.433 56.041 54.840 -0.387 0.000 0.757 233 L CB -0.259 41.540 42.059 -0.434 0.000 0.918 233 L HN 0.279 nan 8.230 nan 0.000 0.444 234 Y N -1.370 118.936 120.300 0.011 0.000 2.563 234 Y HA 0.479 5.029 4.550 -0.000 0.000 0.250 234 Y C 1.508 177.422 175.900 0.024 0.000 1.126 234 Y CA -0.073 58.037 58.100 0.018 0.000 1.231 234 Y CB 0.425 38.896 38.460 0.020 0.000 1.288 234 Y HN 0.154 nan 8.280 nan 0.000 0.537 235 G N 0.483 109.355 108.800 0.120 0.000 2.159 235 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.256 235 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.256 235 G C 0.210 175.177 174.900 0.111 0.000 0.977 235 G CA 0.330 45.485 45.100 0.091 0.000 0.652 235 G HN 0.222 nan 8.290 nan 0.000 0.531 236 T N 2.434 117.079 114.554 0.152 0.000 2.867 236 T HA 0.377 4.726 4.350 -0.000 0.000 0.297 236 T C 0.439 175.260 174.700 0.203 0.000 0.989 236 T CA 0.320 62.528 62.100 0.180 0.000 1.159 236 T CB 0.998 70.007 68.868 0.236 0.000 0.928 236 T HN 0.170 nan 8.240 nan 0.000 0.538 237 K N 3.467 123.979 120.400 0.186 0.000 2.234 237 K HA 0.294 4.614 4.320 -0.000 0.000 0.277 237 K C -0.904 175.847 176.600 0.251 0.000 1.038 237 K CA -0.384 56.011 56.287 0.179 0.000 0.888 237 K CB 0.987 33.543 32.500 0.094 0.000 1.091 237 K HN 0.524 nan 8.250 nan 0.000 0.467 238 Y N 0.545 120.865 120.300 0.032 0.000 2.387 238 Y HA 0.185 4.735 4.550 -0.000 0.000 0.336 238 Y C 1.147 177.087 175.900 0.066 0.000 1.067 238 Y CA -0.602 57.517 58.100 0.032 0.000 1.114 238 Y CB 1.570 40.036 38.460 0.010 0.000 1.208 238 Y HN 0.566 nan 8.280 nan 0.000 0.458 239 T N 0.144 114.765 114.554 0.112 0.000 2.923 239 T HA 0.782 5.132 4.350 -0.000 0.000 0.281 239 T C -1.196 173.587 174.700 0.139 0.000 0.995 239 T CA -0.553 61.583 62.100 0.060 0.000 0.985 239 T CB 1.674 70.489 68.868 -0.089 0.000 1.114 239 T HN 0.578 nan 8.240 nan 0.000 0.548 240 Y N -2.881 117.394 120.300 -0.042 0.000 2.677 240 Y HA 0.752 5.302 4.550 -0.000 0.000 0.334 240 Y C -0.339 175.519 175.900 -0.070 0.000 1.196 240 Y CA -0.734 57.336 58.100 -0.050 0.000 1.059 240 Y CB 0.902 39.362 38.460 0.001 0.000 1.315 240 Y HN 1.286 nan 8.280 nan 0.000 0.455 241 G N 0.083 108.856 108.800 -0.045 0.000 2.356 241 G HA2 0.366 4.326 3.960 -0.000 0.000 0.288 241 G HA3 0.366 4.326 3.960 -0.000 0.000 0.288 241 G C -3.584 170.726 174.900 -0.984 0.000 1.302 241 G CA -1.150 43.742 45.100 -0.347 0.000 0.887 241 G HN 0.505 nan 8.290 nan 0.000 0.521 242 P HA 0.229 nan 4.420 nan 0.000 0.268 242 P C 1.245 178.290 177.300 -0.425 0.000 1.204 242 P CA 0.769 63.426 63.100 -0.738 0.000 0.768 242 P CB 0.898 32.412 31.700 -0.310 0.000 0.842 243 G N 3.055 111.640 108.800 -0.358 0.000 2.446 243 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 243 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 243 G C 1.521 176.292 174.900 -0.216 0.000 1.168 243 G CA 0.947 45.884 45.100 -0.271 0.000 0.771 243 G HN 0.548 nan 8.290 nan 0.000 0.551 244 A N 0.467 123.185 122.820 -0.170 0.000 1.940 244 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 244 A C 2.548 180.133 177.584 0.001 0.000 1.176 244 A CA 2.760 54.709 52.037 -0.148 0.000 0.631 244 A CB -0.789 18.047 19.000 -0.273 0.000 0.814 244 A HN 0.588 nan 8.150 nan 0.000 0.446 245 T N -5.276 109.290 114.554 0.020 0.000 3.060 245 T HA 0.112 4.462 4.350 -0.000 0.000 0.249 245 T C 1.400 176.071 174.700 -0.048 0.000 1.079 245 T CA 1.168 63.301 62.100 0.055 0.000 1.013 245 T CB 0.189 69.085 68.868 0.046 0.000 0.975 245 T HN 0.240 nan 8.240 nan 0.000 0.518 246 T N 1.235 115.715 114.554 -0.124 0.000 3.033 246 T HA 0.428 4.778 4.350 -0.000 0.000 0.248 246 T C 1.499 176.103 174.700 -0.161 0.000 1.040 246 T CA 0.291 62.295 62.100 -0.160 0.000 1.133 246 T CB 0.081 68.817 68.868 -0.220 0.000 0.895 246 T HN 0.334 nan 8.240 nan 0.000 0.465 247 I N -1.044 119.399 120.570 -0.211 0.000 3.818 247 I HA 0.313 4.483 4.170 -0.000 0.000 0.242 247 I C -0.586 175.449 176.117 -0.137 0.000 1.111 247 I CA -0.368 60.770 61.300 -0.270 0.000 1.576 247 I CB 0.733 38.394 38.000 -0.565 0.000 1.572 247 I HN 0.189 nan 8.210 nan 0.000 0.450 248 Y N -0.991 119.269 120.300 -0.066 0.000 2.620 248 Y HA 0.570 5.119 4.550 -0.000 0.000 0.331 248 Y C -3.265 172.587 175.900 -0.079 0.000 1.173 248 Y CA -3.279 54.790 58.100 -0.052 0.000 1.076 248 Y CB -0.558 37.876 38.460 -0.044 0.000 1.336 248 Y HN -0.139 nan 8.280 nan 0.000 0.459 249 P HA 0.501 nan 4.420 nan 0.000 0.268 249 P C -0.959 176.402 177.300 0.103 0.000 1.204 249 P CA 0.377 63.453 63.100 -0.039 0.000 0.768 249 P CB 0.870 32.440 31.700 -0.217 0.000 0.842 250 A N 2.301 125.168 122.820 0.078 0.000 2.512 250 A HA 0.669 4.989 4.320 -0.000 0.000 0.294 250 A C -0.731 176.928 177.584 0.125 0.000 1.054 250 A CA -0.479 51.631 52.037 0.122 0.000 0.756 250 A CB 1.080 20.214 19.000 0.224 0.000 1.293 250 A HN 0.513 nan 8.150 nan 0.000 0.395 251 A N 0.680 123.563 122.820 0.106 0.000 2.242 251 A HA 0.788 5.107 4.320 -0.000 0.000 0.304 251 A C 1.415 179.092 177.584 0.156 0.000 1.100 251 A CA 0.298 52.421 52.037 0.144 0.000 0.860 251 A CB 0.064 19.088 19.000 0.040 0.000 1.168 251 A HN 2.853 nan 8.150 nan 0.000 0.503 252 G N -1.223 107.702 108.800 0.208 0.000 2.143 252 G HA2 0.050 4.010 3.960 -0.000 0.000 0.248 252 G HA3 0.050 4.010 3.960 -0.000 0.000 0.248 252 G C 0.730 175.865 174.900 0.392 0.000 0.991 252 G CA 0.664 45.967 45.100 0.337 0.000 0.689 252 G HN 1.812 nan 8.290 nan 0.000 0.522 253 G N -0.232 108.743 108.800 0.292 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 1.168 176.101 174.900 0.056 0.000 1.203 253 G CA 0.856 46.069 45.100 0.187 0.000 0.835 253 G HN 1.203 nan 8.290 nan 0.000 0.543 254 S N 0.613 116.146 115.700 -0.279 0.000 2.402 254 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 254 S C 1.732 176.228 174.600 -0.175 0.000 1.021 254 S CA 1.597 59.403 58.200 -0.657 0.000 0.974 254 S CB -0.180 62.478 63.200 -0.903 0.000 0.800 254 S HN 0.679 nan 8.310 nan 0.000 0.484 255 D N 1.944 122.382 120.400 0.063 0.000 2.144 255 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 255 D C 1.199 177.569 176.300 0.118 0.000 0.978 255 D CA 1.353 55.473 54.000 0.200 0.000 0.833 255 D CB -0.839 40.067 40.800 0.176 0.000 0.961 255 D HN 0.279 nan 8.370 nan 0.000 0.470 256 D N -0.335 120.159 120.400 0.156 0.000 2.117 256 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 256 D C 1.677 178.177 176.300 0.333 0.000 0.982 256 D CA 0.657 54.825 54.000 0.280 0.000 0.828 256 D CB -0.659 40.459 40.800 0.530 0.000 0.967 256 D HN 0.390 nan 8.370 nan 0.000 0.464 257 W N 2.049 123.411 121.300 0.103 0.000 2.355 257 W HA -0.123 4.537 4.660 -0.000 0.000 0.309 257 W C 2.344 178.853 176.519 -0.018 0.000 1.206 257 W CA 2.366 59.752 57.345 0.068 0.000 1.284 257 W CB -0.413 29.086 29.460 0.065 0.000 1.145 257 W HN -0.050 nan 8.180 nan 0.000 0.502 258 A N -0.609 122.089 122.820 -0.203 0.000 1.940 258 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 258 A C 1.895 179.262 177.584 -0.362 0.000 1.176 258 A CA 1.764 53.491 52.037 -0.515 0.000 0.631 258 A CB -1.630 17.047 19.000 -0.539 0.000 0.814 258 A HN 0.602 nan 8.150 nan 0.000 0.446 259 Y N 0.980 121.129 120.300 -0.251 0.000 2.181 259 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 259 Y C 1.514 177.293 175.900 -0.201 0.000 1.146 259 Y CA 2.089 60.060 58.100 -0.215 0.000 1.164 259 Y CB -0.112 38.208 38.460 -0.233 0.000 0.982 259 Y HN 0.324 nan 8.280 nan 0.000 0.515 260 D N -0.421 119.912 120.400 -0.112 0.000 2.371 260 D HA -0.106 4.534 4.640 -0.000 0.000 0.221 260 D C 1.567 177.669 176.300 -0.329 0.000 0.986 260 D CA 0.615 54.541 54.000 -0.123 0.000 0.899 260 D CB -0.069 40.776 40.800 0.076 0.000 0.902 260 D HN 0.463 nan 8.370 nan 0.000 0.530 261 Q N -0.626 118.859 119.800 -0.525 0.000 2.444 261 Q HA 0.135 4.475 4.340 -0.000 0.000 0.206 261 Q C 1.298 177.075 176.000 -0.372 0.000 0.948 261 Q CA 0.589 56.078 55.803 -0.523 0.000 0.946 261 Q CB 0.811 29.082 28.738 -0.778 0.000 1.027 261 Q HN 0.357 nan 8.270 nan 0.000 0.513 262 G N 0.872 109.431 108.800 -0.401 0.000 2.184 262 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.206 262 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.206 262 G C 0.146 174.835 174.900 -0.351 0.000 0.995 262 G CA -0.347 44.539 45.100 -0.357 0.000 0.651 262 G HN 0.306 nan 8.290 nan 0.000 0.511 263 I N 1.505 121.862 120.570 -0.355 0.000 2.347 263 I HA 0.194 4.364 4.170 -0.000 0.000 0.294 263 I C 1.604 177.537 176.117 -0.306 0.000 1.090 263 I CA -0.240 60.926 61.300 -0.224 0.000 1.314 263 I CB 0.986 38.928 38.000 -0.096 0.000 1.423 263 I HN 0.043 nan 8.210 nan 0.000 0.503 264 K N 4.559 124.732 120.400 -0.379 0.000 2.211 264 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 264 K C -0.436 175.830 176.600 -0.556 0.000 1.050 264 K CA 1.232 57.171 56.287 -0.580 0.000 0.945 264 K CB 0.021 32.013 32.500 -0.847 0.000 0.732 264 K HN 0.415 nan 8.250 nan 0.000 0.451 265 Y N 0.041 120.376 120.300 0.059 0.000 2.587 265 Y HA 0.312 4.862 4.550 -0.000 0.000 0.328 265 Y C -0.390 175.495 175.900 -0.025 0.000 0.980 265 Y CA -0.887 57.216 58.100 0.005 0.000 1.272 265 Y CB 1.642 40.214 38.460 0.186 0.000 1.094 265 Y HN -0.260 nan 8.280 nan 0.000 0.503 266 S N 4.428 120.001 115.700 -0.212 0.000 2.647 266 S HA 0.810 5.280 4.470 -0.000 0.000 0.300 266 S C -1.474 172.916 174.600 -0.349 0.000 1.129 266 S CA -0.415 57.764 58.200 -0.034 0.000 1.029 266 S CB 0.197 63.474 63.200 0.128 0.000 1.007 266 S HN 0.350 nan 8.310 nan 0.000 0.484 267 F N 1.667 121.764 119.950 0.245 0.000 2.578 267 F HA 0.447 4.974 4.527 -0.000 0.000 0.311 267 F C 0.385 176.283 175.800 0.163 0.000 1.094 267 F CA -0.619 57.490 58.000 0.182 0.000 0.923 267 F CB 2.416 41.551 39.000 0.226 0.000 1.230 267 F HN 0.287 nan 8.300 nan 0.000 0.450 268 T N 3.430 118.141 114.554 0.262 0.000 2.749 268 T HA 0.487 4.837 4.350 -0.000 0.000 0.287 268 T C -0.810 173.987 174.700 0.161 0.000 0.970 268 T CA -0.290 61.916 62.100 0.178 0.000 0.980 268 T CB 0.137 68.987 68.868 -0.029 0.000 0.924 268 T HN 0.140 nan 8.240 nan 0.000 0.456 269 F N 2.618 122.631 119.950 0.105 0.000 2.394 269 F HA 0.361 4.887 4.527 -0.000 0.000 0.340 269 F C 0.995 176.869 175.800 0.124 0.000 1.105 269 F CA -0.902 57.166 58.000 0.113 0.000 1.124 269 F CB 1.069 40.106 39.000 0.063 0.000 1.145 269 F HN 0.350 nan 8.300 nan 0.000 0.505 270 E N 5.209 125.532 120.200 0.205 0.000 2.145 270 E HA 0.328 4.678 4.350 -0.000 0.000 0.262 270 E C -0.196 176.480 176.600 0.127 0.000 0.883 270 E CA -0.265 56.217 56.400 0.137 0.000 0.748 270 E CB 1.689 31.371 29.700 -0.031 0.000 1.140 270 E HN 0.520 nan 8.360 nan 0.000 0.417 271 L N 1.416 122.776 121.223 0.227 0.000 2.682 271 L HA 0.383 4.723 4.340 -0.000 0.000 0.209 271 L C 1.275 178.236 176.870 0.152 0.000 1.195 271 L CA -0.792 54.200 54.840 0.252 0.000 0.869 271 L CB 0.154 42.357 42.059 0.240 0.000 1.599 271 L HN 0.256 nan 8.230 nan 0.000 0.518 272 R N 0.317 120.922 120.500 0.176 0.000 2.784 272 R HA 0.013 4.353 4.340 -0.000 0.000 0.266 272 R C -0.655 175.737 176.300 0.153 0.000 1.044 272 R CA -0.236 55.940 56.100 0.126 0.000 1.151 272 R CB 0.240 30.612 30.300 0.121 0.000 1.037 272 R HN 0.621 nan 8.270 nan 0.000 0.478 273 D N 0.450 120.892 120.400 0.070 0.000 2.443 273 D HA 0.109 4.749 4.640 -0.000 0.000 0.249 273 D C 0.104 176.431 176.300 0.044 0.000 1.218 273 D CA -0.305 53.711 54.000 0.026 0.000 1.108 273 D CB 0.302 41.100 40.800 -0.003 0.000 1.197 273 D HN 0.234 nan 8.370 nan 0.000 0.600 274 K N -1.331 119.060 120.400 -0.015 0.000 2.399 274 K HA 0.406 4.726 4.320 -0.000 0.000 0.204 274 K C 0.316 176.916 176.600 -0.000 0.000 1.023 274 K CA 0.296 56.608 56.287 0.042 0.000 1.127 274 K CB 1.291 33.786 32.500 -0.009 0.000 0.856 274 K HN 0.655 nan 8.250 nan 0.000 0.514 275 G N 1.503 110.137 108.800 -0.276 0.000 2.367 275 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.181 275 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.181 275 G C 0.843 175.503 174.900 -0.400 0.000 1.000 275 G CA 0.029 44.875 45.100 -0.424 0.000 0.693 275 G HN 0.231 nan 8.290 nan 0.000 0.480 276 R N -0.384 119.907 120.500 -0.348 0.000 2.080 276 R HA -0.018 4.322 4.340 -0.000 0.000 0.236 276 R C 1.953 177.895 176.300 -0.596 0.000 1.137 276 R CA 2.257 58.087 56.100 -0.451 0.000 0.943 276 R CB -0.238 29.772 30.300 -0.483 0.000 0.846 276 R HN 0.509 nan 8.270 nan 0.000 0.431 277 Y N -0.931 119.213 120.300 -0.261 0.000 2.498 277 Y HA 0.260 4.810 4.550 -0.000 0.000 0.259 277 Y C 1.552 177.213 175.900 -0.398 0.000 1.086 277 Y CA 0.107 58.058 58.100 -0.248 0.000 1.287 277 Y CB 0.762 39.128 38.460 -0.156 0.000 1.146 277 Y HN 0.482 nan 8.280 nan 0.000 0.523 278 G N 1.237 109.675 108.800 -0.604 0.000 2.591 278 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.298 278 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.298 278 G C 0.596 175.114 174.900 -0.636 0.000 1.195 278 G CA 0.746 45.061 45.100 -1.309 0.000 0.989 278 G HN 0.209 nan 8.290 nan 0.000 0.551 279 F N 0.681 120.586 119.950 -0.076 0.000 2.407 279 F HA 0.266 4.793 4.527 -0.000 0.000 0.299 279 F C 2.107 177.826 175.800 -0.135 0.000 1.097 279 F CA 0.618 58.628 58.000 0.016 0.000 1.422 279 F CB -0.023 38.983 39.000 0.011 0.000 1.067 279 F HN 0.131 nan 8.300 nan 0.000 0.539 280 I N 2.209 122.767 120.570 -0.019 0.000 2.664 280 I HA 0.087 4.257 4.170 -0.000 0.000 0.291 280 I C -0.084 176.007 176.117 -0.044 0.000 1.120 280 I CA -0.517 60.717 61.300 -0.109 0.000 1.503 280 I CB -1.279 36.663 38.000 -0.096 0.000 1.506 280 I HN -0.061 nan 8.210 nan 0.000 0.621 281 L N 5.758 126.992 121.223 0.018 0.000 2.418 281 L HA 0.324 4.664 4.340 -0.000 0.000 0.274 281 L C -2.049 174.862 176.870 0.069 0.000 1.135 281 L CA -1.020 53.854 54.840 0.057 0.000 0.870 281 L CB 0.132 42.299 42.059 0.180 0.000 1.154 281 L HN 0.097 nan 8.230 nan 0.000 0.462 282 P HA -0.002 nan 4.420 nan 0.000 0.264 282 P C 0.145 177.441 177.300 -0.006 0.000 1.183 282 P CA 0.133 63.134 63.100 -0.165 0.000 0.763 282 P CB 0.455 31.918 31.700 -0.395 0.000 0.807 283 E N 1.133 121.343 120.200 0.017 0.000 2.209 283 E HA -0.167 4.182 4.350 -0.000 0.000 0.196 283 E C 1.497 178.017 176.600 -0.133 0.000 0.993 283 E CA 1.561 57.875 56.400 -0.144 0.000 0.819 283 E CB -0.177 29.451 29.700 -0.120 0.000 0.745 283 E HN 0.535 nan 8.360 nan 0.000 0.477 284 S N 0.165 115.807 115.700 -0.096 0.000 2.555 284 S HA -0.085 4.385 4.470 -0.000 0.000 0.230 284 S C 1.586 176.124 174.600 -0.103 0.000 0.978 284 S CA 0.514 58.661 58.200 -0.088 0.000 0.934 284 S CB 0.115 63.269 63.200 -0.076 0.000 0.766 284 S HN 0.226 nan 8.310 nan 0.000 0.533 285 Q N -0.167 119.569 119.800 -0.106 0.000 2.282 285 Q HA 0.371 4.711 4.340 -0.000 0.000 0.206 285 Q C 1.497 177.430 176.000 -0.112 0.000 0.878 285 Q CA -0.117 55.621 55.803 -0.109 0.000 0.944 285 Q CB -0.011 28.686 28.738 -0.069 0.000 1.100 285 Q HN 0.583 nan 8.270 nan 0.000 0.509 286 I N 0.921 121.419 120.570 -0.119 0.000 2.127 286 I HA -0.366 3.803 4.170 -0.000 0.000 0.241 286 I C 2.621 178.589 176.117 -0.249 0.000 1.075 286 I CA 1.573 62.794 61.300 -0.131 0.000 1.334 286 I CB -0.231 37.660 38.000 -0.182 0.000 1.040 286 I HN 0.319 nan 8.210 nan 0.000 0.405 287 Q N 1.068 120.711 119.800 -0.262 0.000 2.030 287 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 287 Q C 2.314 178.055 176.000 -0.432 0.000 0.986 287 Q CA 2.210 57.741 55.803 -0.452 0.000 0.843 287 Q CB -0.152 28.525 28.738 -0.102 0.000 0.904 287 Q HN 0.535 nan 8.270 nan 0.000 0.420 288 A N -0.041 122.603 122.820 -0.293 0.000 1.902 288 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 288 A C 2.232 179.707 177.584 -0.181 0.000 1.181 288 A CA 1.911 53.739 52.037 -0.350 0.000 0.623 288 A CB -0.984 17.541 19.000 -0.792 0.000 0.818 288 A HN 0.521 nan 8.150 nan 0.000 0.443 289 T N -0.766 113.683 114.554 -0.174 0.000 2.708 289 T HA -0.186 4.163 4.350 -0.000 0.000 0.266 289 T C 1.915 176.564 174.700 -0.085 0.000 1.037 289 T CA 1.671 63.735 62.100 -0.060 0.000 1.146 289 T CB -0.637 68.232 68.868 0.001 0.000 0.865 289 T HN 0.580 nan 8.240 nan 0.000 0.435 290 C N 1.315 120.465 119.300 -0.252 0.000 2.440 290 C HA 0.006 4.466 4.460 -0.000 0.000 0.278 290 C C 2.756 177.596 174.990 -0.250 0.000 1.295 290 C CA 0.255 59.104 59.018 -0.281 0.000 1.738 290 C CB -0.975 26.190 27.740 -0.959 0.000 1.987 290 C HN 0.626 nan 8.230 nan 0.000 0.492 291 E N 1.047 121.067 120.200 -0.301 0.000 2.051 291 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 291 E C 2.256 178.928 176.600 0.120 0.000 0.991 291 E CA 1.562 57.988 56.400 0.044 0.000 0.799 291 E CB -0.259 29.538 29.700 0.161 0.000 0.748 291 E HN 0.797 nan 8.360 nan 0.000 0.449 292 E N 0.420 120.692 120.200 0.119 0.000 2.106 292 E HA -0.135 4.214 4.350 -0.000 0.000 0.192 292 E C 1.869 178.468 176.600 -0.002 0.000 0.984 292 E CA 1.417 57.863 56.400 0.077 0.000 0.806 292 E CB -0.310 29.468 29.700 0.131 0.000 0.750 292 E HN 0.012 nan 8.360 nan 0.000 0.458 293 T N 1.288 115.821 114.554 -0.036 0.000 2.788 293 T HA -0.103 4.246 4.350 -0.000 0.000 0.268 293 T C 1.836 176.534 174.700 -0.004 0.000 1.044 293 T CA 1.419 63.419 62.100 -0.167 0.000 1.139 293 T CB -0.112 68.441 68.868 -0.525 0.000 0.867 293 T HN 0.125 nan 8.240 nan 0.000 0.454 294 M N 0.864 120.618 119.600 0.257 0.000 2.144 294 M HA -0.034 4.445 4.480 -0.000 0.000 0.260 294 M C 2.207 178.648 176.300 0.236 0.000 1.067 294 M CA 1.395 56.925 55.300 0.383 0.000 1.095 294 M CB -1.237 31.606 32.600 0.405 0.000 1.365 294 M HN 0.301 nan 8.290 nan 0.000 0.406 295 L N -0.948 120.361 121.223 0.144 0.000 2.093 295 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 295 L C 2.658 179.596 176.870 0.112 0.000 1.085 295 L CA 0.991 55.899 54.840 0.113 0.000 0.755 295 L CB -0.907 41.181 42.059 0.049 0.000 0.904 295 L HN 0.252 nan 8.230 nan 0.000 0.435 296 A N 0.328 123.184 122.820 0.060 0.000 1.898 296 A HA -0.136 4.183 4.320 -0.000 0.000 0.216 296 A C 2.157 179.834 177.584 0.155 0.000 1.181 296 A CA 1.108 53.188 52.037 0.072 0.000 0.620 296 A CB -0.368 18.674 19.000 0.070 0.000 0.819 296 A HN 0.233 nan 8.150 nan 0.000 0.442 297 I N 0.052 120.686 120.570 0.107 0.000 2.252 297 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 297 I C 2.167 178.406 176.117 0.205 0.000 1.102 297 I CA 1.542 62.904 61.300 0.103 0.000 1.385 297 I CB -1.122 36.947 38.000 0.115 0.000 1.064 297 I HN 0.374 nan 8.210 nan 0.000 0.414 298 K N -0.274 120.282 120.400 0.259 0.000 2.148 298 K HA -0.204 4.116 4.320 -0.000 0.000 0.204 298 K C 2.212 178.940 176.600 0.213 0.000 1.050 298 K CA 1.141 57.609 56.287 0.301 0.000 0.942 298 K CB -0.305 32.421 32.500 0.376 0.000 0.724 298 K HN 0.216 nan 8.250 nan 0.000 0.446 299 Y N 1.419 121.776 120.300 0.095 0.000 2.145 299 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 299 Y C 2.004 177.934 175.900 0.049 0.000 1.145 299 Y CA 1.162 59.294 58.100 0.054 0.000 1.148 299 Y CB -0.114 38.345 38.460 -0.002 0.000 0.981 299 Y HN -0.255 nan 8.280 nan 0.000 0.507 300 V N -0.533 119.495 119.914 0.189 0.000 2.343 300 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 300 V C 2.239 178.350 176.094 0.029 0.000 1.051 300 V CA 2.388 64.755 62.300 0.110 0.000 1.036 300 V CB -1.075 30.820 31.823 0.120 0.000 0.654 300 V HN 0.477 nan 8.190 nan 0.000 0.451 301 T N 0.208 114.746 114.554 -0.026 0.000 2.708 301 T HA -0.221 4.129 4.350 -0.000 0.000 0.266 301 T C 1.843 176.329 174.700 -0.356 0.000 1.037 301 T CA 1.995 63.966 62.100 -0.215 0.000 1.146 301 T CB -0.454 68.206 68.868 -0.347 0.000 0.865 301 T HN 0.551 nan 8.240 nan 0.000 0.435 302 N N 0.111 118.641 118.700 -0.282 0.000 2.166 302 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 302 N C 1.617 177.094 175.510 -0.055 0.000 1.019 302 N CA 1.105 54.133 53.050 -0.037 0.000 0.856 302 N CB -0.345 38.217 38.487 0.126 0.000 0.993 302 N HN 0.481 nan 8.380 nan 0.000 0.426 303 Y N 0.393 120.560 120.300 -0.222 0.000 2.114 303 Y HA -0.141 4.409 4.550 -0.000 0.000 0.284 303 Y C 2.140 177.996 175.900 -0.074 0.000 1.143 303 Y CA 1.601 59.615 58.100 -0.144 0.000 1.135 303 Y CB -0.561 37.766 38.460 -0.223 0.000 0.980 303 Y HN -0.062 nan 8.280 nan 0.000 0.499 304 V N 0.406 120.253 119.914 -0.111 0.000 2.392 304 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 304 V C 2.411 178.422 176.094 -0.139 0.000 1.059 304 V CA 1.771 63.946 62.300 -0.209 0.000 1.051 304 V CB -1.050 30.699 31.823 -0.123 0.000 0.658 304 V HN 0.502 nan 8.190 nan 0.000 0.455 305 L N 1.521 122.668 121.223 -0.128 0.000 2.081 305 L HA -0.124 4.215 4.340 -0.000 0.000 0.212 305 L C 2.055 178.856 176.870 -0.115 0.000 1.080 305 L CA 2.427 57.219 54.840 -0.080 0.000 0.754 305 L CB -1.048 41.010 42.059 -0.002 0.000 0.893 305 L HN 0.309 nan 8.230 nan 0.000 0.433 306 G N -2.880 105.793 108.800 -0.213 0.000 3.141 306 G HA2 0.002 3.962 3.960 -0.000 0.000 0.218 306 G HA3 0.002 3.962 3.960 -0.000 0.000 0.218 306 G C 0.398 174.882 174.900 -0.693 0.000 1.170 306 G CA -0.042 44.824 45.100 -0.390 0.000 0.769 306 G HN 0.598 nan 8.290 nan 0.000 0.546 307 H N -0.002 118.916 119.070 -0.252 0.000 2.901 307 H HA 0.265 4.821 4.556 -0.000 0.000 0.227 307 H C 0.169 175.513 175.328 0.028 0.000 1.390 307 H CA -0.394 55.568 56.048 -0.144 0.000 1.120 307 H CB 0.258 29.866 29.762 -0.256 0.000 2.131 307 H HN 0.125 nan 8.280 nan 0.000 0.549 308 L N 0.000 121.258 121.223 0.059 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 308 L CA 0.000 54.889 54.840 0.082 0.000 0.813 308 L CB 0.000 42.076 42.059 0.028 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502