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 1syt_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPKLK TLLSVGGWNF GPERFSKIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKRHLT ALVKEMKAEF AREAQAGTER DATA SEQUENCE LLLSAAVSAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFRGNSDASS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSFTLASSK DATA SEQUENCE TDGGAPISGP GIPGRFTKEK GILAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAVKDVLA RV 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.894 175.900 -0.010 0.000 1.272 1 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 1 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 2 K N 3.350 123.825 120.400 0.125 0.000 2.185 2 K HA 0.608 4.932 4.320 0.006 0.000 0.271 2 K C -0.903 175.699 176.600 0.003 0.000 1.013 2 K CA -0.664 55.631 56.287 0.014 0.000 0.943 2 K CB 1.278 33.656 32.500 -0.204 0.000 0.998 2 K HN 0.569 nan 8.250 nan 0.000 0.468 3 L N 4.487 125.716 121.223 0.009 0.000 2.492 3 L HA 0.309 4.653 4.340 0.006 0.000 0.258 3 L C -1.431 175.437 176.870 -0.004 0.000 1.028 3 L CA -0.865 53.978 54.840 0.005 0.000 0.900 3 L CB 0.766 42.840 42.059 0.024 0.000 1.191 3 L HN 0.535 nan 8.230 nan 0.000 0.459 4 I N 3.079 123.613 120.570 -0.060 0.000 2.352 4 I HA 0.178 4.352 4.170 0.006 0.000 0.290 4 I C -0.110 176.031 176.117 0.041 0.000 1.036 4 I CA 0.269 61.540 61.300 -0.050 0.000 1.336 4 I CB 0.799 38.722 38.000 -0.127 0.000 1.407 4 I HN 0.431 nan 8.210 nan 0.000 0.497 5 c N 6.368 124.974 118.600 0.009 0.000 2.369 5 c HA 0.481 5.055 4.570 0.006 0.000 0.322 5 c C -0.236 173.846 174.090 -0.014 0.000 1.258 5 c CA -1.090 55.256 56.329 0.029 0.000 1.487 5 c CB -0.063 42.427 42.510 -0.033 0.000 2.165 5 c HN 0.513 nan 8.230 nan 0.000 0.483 6 Y N 1.370 121.647 120.300 -0.039 0.000 2.299 6 Y HA 0.441 4.995 4.550 0.007 0.000 0.326 6 Y C -0.017 175.687 175.900 -0.327 0.000 1.164 6 Y CA 0.088 58.087 58.100 -0.169 0.000 1.234 6 Y CB 0.672 38.986 38.460 -0.243 0.000 1.219 6 Y HN 0.715 nan 8.280 nan 0.000 0.497 7 Y N 2.841 122.939 120.300 -0.338 0.000 2.350 7 Y HA 0.444 4.998 4.550 0.007 0.000 0.338 7 Y C -0.494 174.956 175.900 -0.750 0.000 0.961 7 Y CA -1.214 56.586 58.100 -0.501 0.000 1.100 7 Y CB 1.210 39.444 38.460 -0.377 0.000 1.179 7 Y HN 0.638 nan 8.280 nan 0.000 0.454 8 T N 1.681 115.179 114.554 -1.759 0.000 2.799 8 T HA 0.270 4.624 4.350 0.006 0.000 0.286 8 T C 0.895 174.447 174.700 -1.913 0.000 0.973 8 T CA -0.388 60.598 62.100 -1.856 0.000 1.035 8 T CB 1.620 69.124 68.868 -2.273 0.000 0.932 8 T HN 0.708 nan 8.240 nan 0.000 0.469 9 S N 1.442 116.395 115.700 -1.244 0.000 2.365 9 S HA -0.111 4.363 4.470 0.006 0.000 0.225 9 S C 1.455 175.770 174.600 -0.476 0.000 1.039 9 S CA 1.934 59.754 58.200 -0.634 0.000 1.033 9 S CB -0.539 62.603 63.200 -0.097 0.000 0.887 9 S HN 1.014 nan 8.310 nan 0.000 0.447 10 W N 2.259 123.367 121.300 -0.321 0.000 2.825 10 W HA 0.102 4.766 4.660 0.006 0.000 0.243 10 W C 1.754 178.129 176.519 -0.241 0.000 1.293 10 W CA 0.611 57.873 57.345 -0.138 0.000 1.403 10 W CB -1.009 28.497 29.460 0.076 0.000 1.134 10 W HN 0.256 nan 8.180 nan 0.000 0.666 11 S N 0.986 116.242 115.700 -0.739 0.000 2.595 11 S HA -0.245 4.229 4.470 0.006 0.000 0.235 11 S C 1.709 176.035 174.600 -0.457 0.000 0.974 11 S CA 1.037 58.910 58.200 -0.544 0.000 0.942 11 S CB -0.814 61.955 63.200 -0.719 0.000 0.766 11 S HN 0.748 nan 8.310 nan 0.000 0.536 12 Q N -0.131 119.271 119.800 -0.663 0.000 2.245 12 Q HA -0.027 4.317 4.340 0.006 0.000 0.201 12 Q C 0.882 176.645 176.000 -0.395 0.000 0.955 12 Q CA 0.869 56.154 55.803 -0.864 0.000 0.870 12 Q CB -0.700 27.316 28.738 -1.204 0.000 0.945 12 Q HN 0.663 nan 8.270 nan 0.000 0.461 13 Y N 1.178 121.495 120.300 0.028 0.000 2.529 13 Y HA 0.257 4.811 4.550 0.006 0.000 0.290 13 Y C 0.326 176.317 175.900 0.153 0.000 1.177 13 Y CA -0.418 57.770 58.100 0.146 0.000 1.305 13 Y CB 0.040 38.616 38.460 0.193 0.000 1.047 13 Y HN -0.034 nan 8.280 nan 0.000 0.522 14 R N 2.298 122.932 120.500 0.224 0.000 2.491 14 R HA 0.094 4.437 4.340 0.006 0.000 0.283 14 R C 0.524 176.991 176.300 0.280 0.000 1.072 14 R CA -0.274 55.979 56.100 0.255 0.000 1.048 14 R CB 0.439 30.881 30.300 0.236 0.000 0.983 14 R HN 0.408 nan 8.270 nan 0.000 0.450 15 E N 1.960 122.336 120.200 0.293 0.000 2.392 15 E HA 0.295 4.649 4.350 0.006 0.000 0.259 15 E C 0.636 177.470 176.600 0.391 0.000 1.108 15 E CA -0.280 56.286 56.400 0.277 0.000 0.916 15 E CB 0.565 30.371 29.700 0.177 0.000 0.989 15 E HN 0.676 nan 8.360 nan 0.000 0.432 16 G N 2.600 111.586 108.800 0.309 0.000 2.596 16 G HA2 -0.381 3.583 3.960 0.006 0.000 0.295 16 G HA3 -0.381 3.583 3.960 0.006 0.000 0.295 16 G C 0.378 175.451 174.900 0.289 0.000 1.240 16 G CA 0.385 45.685 45.100 0.334 0.000 0.985 16 G HN 0.775 nan 8.290 nan 0.000 0.555 17 D N 1.401 121.947 120.400 0.242 0.000 2.310 17 D HA 0.001 4.644 4.640 0.006 0.000 0.212 17 D C 2.418 178.641 176.300 -0.127 0.000 0.965 17 D CA 1.440 55.447 54.000 0.013 0.000 0.879 17 D CB -0.716 40.054 40.800 -0.051 0.000 0.921 17 D HN 0.629 nan 8.370 nan 0.000 0.510 18 G N 0.484 109.226 108.800 -0.097 0.000 2.471 18 G HA2 -0.166 3.798 3.960 0.006 0.000 0.219 18 G HA3 -0.166 3.798 3.960 0.006 0.000 0.219 18 G C 0.927 175.966 174.900 0.231 0.000 1.125 18 G CA 0.127 45.224 45.100 -0.004 0.000 0.775 18 G HN 0.203 nan 8.290 nan 0.000 0.548 19 S N -0.710 115.130 115.700 0.233 0.000 2.537 19 S HA 0.282 4.756 4.470 0.006 0.000 0.286 19 S C -0.302 174.373 174.600 0.124 0.000 1.299 19 S CA -0.327 57.968 58.200 0.157 0.000 1.067 19 S CB 0.257 63.606 63.200 0.248 0.000 0.864 19 S HN 0.388 nan 8.310 nan 0.000 0.494 20 C N 7.030 126.204 119.300 -0.209 0.000 2.516 20 C HA 0.763 5.227 4.460 0.006 0.000 0.338 20 C C -1.266 173.498 174.990 -0.377 0.000 1.132 20 C CA -0.832 57.962 59.018 -0.374 0.000 1.310 20 C CB -0.610 26.573 27.740 -0.927 0.000 1.898 20 C HN 0.845 nan 8.230 nan 0.000 0.452 21 F N 4.840 124.721 119.950 -0.116 0.000 2.575 21 F HA 0.527 5.058 4.527 0.006 0.000 0.330 21 F C -1.448 174.165 175.800 -0.312 0.000 1.056 21 F CA -2.074 55.854 58.000 -0.120 0.000 0.964 21 F CB 0.991 39.946 39.000 -0.076 0.000 1.258 21 F HN 0.322 nan 8.300 nan 0.000 0.484 22 P HA -0.174 nan 4.420 nan 0.000 0.218 22 P C 0.891 178.082 177.300 -0.182 0.000 1.146 22 P CA 1.435 64.270 63.100 -0.440 0.000 0.813 22 P CB 0.201 31.727 31.700 -0.288 0.000 0.778 23 D N -0.565 119.805 120.400 -0.050 0.000 2.149 23 D HA -0.181 4.462 4.640 0.006 0.000 0.194 23 D C 1.855 178.171 176.300 0.027 0.000 1.001 23 D CA 1.613 55.609 54.000 -0.007 0.000 0.849 23 D CB -0.652 40.163 40.800 0.024 0.000 0.939 23 D HN 0.042 nan 8.370 nan 0.000 0.449 24 A N -0.286 122.571 122.820 0.061 0.000 2.209 24 A HA 0.067 4.390 4.320 0.006 0.000 0.212 24 A C 0.985 178.722 177.584 0.254 0.000 1.158 24 A CA 0.029 52.162 52.037 0.160 0.000 0.742 24 A CB -0.425 18.695 19.000 0.200 0.000 0.790 24 A HN 0.246 nan 8.150 nan 0.000 0.472 25 I N 1.197 121.832 120.570 0.109 0.000 2.471 25 I HA 0.030 4.204 4.170 0.006 0.000 0.286 25 I C -0.134 175.982 176.117 -0.002 0.000 1.079 25 I CA -0.454 60.869 61.300 0.038 0.000 1.398 25 I CB 0.566 38.482 38.000 -0.140 0.000 1.403 25 I HN 0.081 nan 8.210 nan 0.000 0.530 26 D N 9.527 129.912 120.400 -0.025 0.000 2.358 26 D HA 0.090 4.734 4.640 0.006 0.000 0.258 26 D C -1.639 174.587 176.300 -0.122 0.000 1.223 26 D CA -1.914 52.086 54.000 -0.001 0.000 0.886 26 D CB 1.527 42.350 40.800 0.038 0.000 1.120 26 D HN 0.231 nan 8.370 nan 0.000 0.482 27 P HA -0.045 nan 4.420 nan 0.000 0.222 27 P C 0.575 177.523 177.300 -0.587 0.000 1.147 27 P CA 0.840 63.675 63.100 -0.442 0.000 0.790 27 P CB 0.037 31.350 31.700 -0.644 0.000 0.780 28 F N -2.356 117.558 119.950 -0.059 0.000 2.727 28 F HA 0.161 4.692 4.527 0.006 0.000 0.302 28 F C 1.815 177.580 175.800 -0.059 0.000 1.097 28 F CA -0.148 57.822 58.000 -0.050 0.000 1.330 28 F CB -0.649 38.334 39.000 -0.028 0.000 1.084 28 F HN -0.162 nan 8.300 nan 0.000 0.578 29 L N -0.354 120.862 121.223 -0.012 0.000 2.007 29 L HA 0.017 4.361 4.340 0.006 0.000 0.205 29 L C 0.964 177.798 176.870 -0.061 0.000 1.073 29 L CA 1.345 56.148 54.840 -0.061 0.000 0.744 29 L CB -0.279 41.648 42.059 -0.220 0.000 0.898 29 L HN 0.077 nan 8.230 nan 0.000 0.435 30 c N -1.699 116.842 118.600 -0.098 0.000 2.423 30 c HA 0.510 5.084 4.570 0.006 0.000 0.378 30 c C 1.965 176.029 174.090 -0.043 0.000 1.244 30 c CA 0.072 56.367 56.329 -0.056 0.000 1.978 30 c CB 1.217 43.684 42.510 -0.071 0.000 2.252 30 c HN 0.602 nan 8.230 nan 0.000 0.526 31 T N -2.355 112.208 114.554 0.016 0.000 3.040 31 T HA 0.139 4.493 4.350 0.006 0.000 0.252 31 T C 0.071 174.654 174.700 -0.195 0.000 1.064 31 T CA 0.854 62.941 62.100 -0.022 0.000 1.110 31 T CB -0.199 68.738 68.868 0.115 0.000 0.921 31 T HN 0.781 nan 8.240 nan 0.000 0.480 32 H N -0.362 118.662 119.070 -0.077 0.000 2.806 32 H HA 0.740 5.300 4.556 0.006 0.000 0.367 32 H C -1.428 173.860 175.328 -0.067 0.000 1.136 32 H CA -0.844 55.172 56.048 -0.054 0.000 1.178 32 H CB 2.167 31.904 29.762 -0.041 0.000 1.718 32 H HN 0.026 nan 8.280 nan 0.000 0.540 33 V N 4.166 124.110 119.914 0.051 0.000 2.483 33 V HA 0.355 4.479 4.120 0.006 0.000 0.297 33 V C -0.198 175.918 176.094 0.037 0.000 1.027 33 V CA -0.554 61.746 62.300 0.001 0.000 0.855 33 V CB 1.529 33.330 31.823 -0.037 0.000 0.995 33 V HN 0.630 nan 8.190 nan 0.000 0.424 34 I N 4.595 125.127 120.570 -0.064 0.000 2.354 34 I HA 0.367 4.541 4.170 0.006 0.000 0.292 34 I C -0.810 175.326 176.117 0.031 0.000 0.989 34 I CA -0.730 60.524 61.300 -0.077 0.000 1.188 34 I CB 1.447 39.167 38.000 -0.466 0.000 1.342 34 I HN 0.605 nan 8.210 nan 0.000 0.457 35 Y N 5.529 125.861 120.300 0.052 0.000 2.359 35 Y HA 0.186 4.740 4.550 0.007 0.000 0.334 35 Y C 0.512 176.402 175.900 -0.017 0.000 1.058 35 Y CA 0.211 58.376 58.100 0.109 0.000 1.244 35 Y CB 1.090 39.687 38.460 0.228 0.000 1.187 35 Y HN 0.471 nan 8.280 nan 0.000 0.510 36 S N 7.244 122.680 115.700 -0.440 0.000 2.400 36 S HA 0.429 4.903 4.470 0.006 0.000 0.295 36 S C -1.668 172.667 174.600 -0.442 0.000 1.113 36 S CA -0.265 57.548 58.200 -0.645 0.000 1.064 36 S CB -0.751 61.859 63.200 -0.984 0.000 0.990 36 S HN 0.554 nan 8.310 nan 0.000 0.502 37 F N -0.002 120.078 119.950 0.217 0.000 2.160 37 F HA -0.130 4.401 4.527 0.006 0.000 0.500 37 F C 0.371 176.359 175.800 0.313 0.000 1.264 37 F CA -0.269 57.830 58.000 0.165 0.000 1.610 37 F CB -1.912 37.061 39.000 -0.046 0.000 2.559 37 F HN 0.573 nan 8.300 nan 0.000 0.729 38 A N 1.744 124.893 122.820 0.549 0.000 2.242 38 A HA 0.831 5.154 4.320 0.006 0.000 0.304 38 A C 0.197 178.119 177.584 0.563 0.000 1.100 38 A CA 0.143 52.488 52.037 0.513 0.000 0.860 38 A CB 1.253 20.443 19.000 0.316 0.000 1.168 38 A HN 0.808 nan 8.150 nan 0.000 0.503 39 N N -1.606 117.390 118.700 0.494 0.000 2.966 39 N HA 0.679 5.423 4.740 0.006 0.000 0.314 39 N C -1.389 174.252 175.510 0.219 0.000 1.397 39 N CA -0.562 52.772 53.050 0.473 0.000 0.776 39 N CB 1.135 39.842 38.487 0.367 0.000 1.576 39 N HN 0.480 nan 8.380 nan 0.000 0.592 40 I N 0.741 121.427 120.570 0.193 0.000 2.478 40 I HA 0.365 4.539 4.170 0.006 0.000 0.287 40 I C -0.944 175.153 176.117 -0.034 0.000 1.042 40 I CA -0.623 60.698 61.300 0.036 0.000 1.067 40 I CB 1.856 39.804 38.000 -0.086 0.000 1.233 40 I HN 0.365 nan 8.210 nan 0.000 0.431 41 S N 3.667 119.349 115.700 -0.029 0.000 2.526 41 S HA 0.372 4.846 4.470 0.006 0.000 0.293 41 S C -0.059 174.523 174.600 -0.030 0.000 1.092 41 S CA -0.879 57.292 58.200 -0.047 0.000 0.980 41 S CB 1.503 64.683 63.200 -0.034 0.000 1.048 41 S HN 0.778 nan 8.310 nan 0.000 0.483 42 N N 2.717 121.392 118.700 -0.043 0.000 2.707 42 N HA -0.197 4.547 4.740 0.006 0.000 0.253 42 N C -0.610 174.894 175.510 -0.011 0.000 0.998 42 N CA 0.393 53.426 53.050 -0.028 0.000 0.751 42 N CB -1.239 37.241 38.487 -0.012 0.000 0.920 42 N HN 0.679 nan 8.380 nan 0.000 0.539 43 N N -1.289 117.394 118.700 -0.028 0.000 2.708 43 N HA -0.203 4.541 4.740 0.006 0.000 0.249 43 N C -0.971 174.610 175.510 0.118 0.000 1.097 43 N CA 1.541 54.592 53.050 0.000 0.000 0.710 43 N CB -0.766 37.720 38.487 -0.003 0.000 1.032 43 N HN 0.732 nan 8.380 nan 0.000 0.551 44 E N -0.283 119.981 120.200 0.107 0.000 2.340 44 E HA 0.407 4.761 4.350 0.006 0.000 0.273 44 E C 0.038 176.700 176.600 0.104 0.000 0.891 44 E CA -0.889 55.592 56.400 0.135 0.000 0.757 44 E CB 2.323 32.052 29.700 0.049 0.000 1.231 44 E HN 0.157 nan 8.360 nan 0.000 0.439 45 I N 1.699 122.303 120.570 0.058 0.000 2.872 45 I HA -0.029 4.145 4.170 0.006 0.000 0.291 45 I C -0.405 175.468 176.117 -0.405 0.000 1.216 45 I CA 1.142 62.367 61.300 -0.125 0.000 1.424 45 I CB 0.357 38.172 38.000 -0.309 0.000 1.351 45 I HN 0.588 nan 8.210 nan 0.000 0.592 46 D N 3.292 123.503 120.400 -0.314 0.000 2.665 46 D HA 0.311 4.955 4.640 0.006 0.000 0.287 46 D C -0.884 175.488 176.300 0.120 0.000 1.266 46 D CA -0.128 53.772 54.000 -0.167 0.000 0.830 46 D CB 1.485 42.287 40.800 0.004 0.000 1.356 46 D HN 0.612 nan 8.370 nan 0.000 0.437 47 T N -1.854 112.884 114.554 0.307 0.000 2.754 47 T HA 0.179 4.533 4.350 0.006 0.000 0.286 47 T C 0.248 175.179 174.700 0.385 0.000 0.997 47 T CA -0.233 62.097 62.100 0.383 0.000 0.982 47 T CB 1.042 70.055 68.868 0.241 0.000 1.027 47 T HN 0.538 nan 8.240 nan 0.000 0.529 48 W N -0.162 121.283 121.300 0.242 0.000 4.332 48 W HA 0.265 4.929 4.660 0.006 0.000 0.205 48 W C -0.113 176.557 176.519 0.251 0.000 0.907 48 W CA 0.056 57.556 57.345 0.257 0.000 2.184 48 W CB 0.083 29.746 29.460 0.339 0.000 0.933 48 W HN 0.565 nan 8.180 nan 0.000 0.867 49 E N 2.121 122.700 120.200 0.632 0.000 2.366 49 E HA -0.006 4.348 4.350 0.006 0.000 0.266 49 E C 1.447 178.200 176.600 0.255 0.000 1.051 49 E CA -0.025 56.660 56.400 0.475 0.000 0.884 49 E CB 0.127 30.027 29.700 0.333 0.000 1.006 49 E HN 0.306 nan 8.360 nan 0.000 0.417 50 W N 3.596 125.040 121.300 0.241 0.000 2.321 50 W HA -0.196 4.468 4.660 0.006 0.000 0.306 50 W C 0.659 177.249 176.519 0.119 0.000 1.217 50 W CA 1.191 58.630 57.345 0.156 0.000 1.257 50 W CB -0.938 28.611 29.460 0.148 0.000 1.145 50 W HN 0.382 nan 8.180 nan 0.000 0.509 51 N N 0.820 119.093 118.700 -0.712 0.000 2.279 51 N HA -0.046 4.698 4.740 0.006 0.000 0.226 51 N C 0.511 175.791 175.510 -0.382 0.000 1.126 51 N CA 0.241 52.936 53.050 -0.591 0.000 0.846 51 N CB -0.697 37.154 38.487 -1.060 0.000 1.050 51 N HN -0.055 nan 8.380 nan 0.000 0.502 52 D N 0.809 121.017 120.400 -0.321 0.000 2.123 52 D HA -0.144 4.500 4.640 0.006 0.000 0.196 52 D C 2.081 177.834 176.300 -0.912 0.000 0.992 52 D CA 1.455 55.154 54.000 -0.501 0.000 0.833 52 D CB 0.039 40.554 40.800 -0.475 0.000 0.954 52 D HN 0.292 nan 8.370 nan 0.000 0.455 53 V N -1.031 118.458 119.914 -0.708 0.000 2.469 53 V HA -0.217 3.907 4.120 0.006 0.000 0.251 53 V C 2.246 178.174 176.094 -0.276 0.000 1.064 53 V CA 1.958 63.927 62.300 -0.553 0.000 1.066 53 V CB -1.358 30.316 31.823 -0.248 0.000 0.667 53 V HN 0.039 nan 8.190 nan 0.000 0.461 54 T N 0.900 115.325 114.554 -0.214 0.000 2.812 54 T HA 0.111 4.465 4.350 0.006 0.000 0.264 54 T C 1.890 176.543 174.700 -0.078 0.000 1.042 54 T CA 1.724 63.756 62.100 -0.114 0.000 1.140 54 T CB -0.298 68.509 68.868 -0.101 0.000 0.870 54 T HN 0.400 nan 8.240 nan 0.000 0.445 55 L N -0.207 120.969 121.223 -0.079 0.000 2.093 55 L HA -0.071 4.273 4.340 0.006 0.000 0.208 55 L C 2.510 179.427 176.870 0.079 0.000 1.085 55 L CA 1.175 56.052 54.840 0.060 0.000 0.755 55 L CB -0.681 41.506 42.059 0.213 0.000 0.904 55 L HN 0.234 nan 8.230 nan 0.000 0.435 56 Y N 0.613 120.784 120.300 -0.216 0.000 2.114 56 Y HA -0.328 4.226 4.550 0.006 0.000 0.282 56 Y C 2.527 178.268 175.900 -0.265 0.000 1.165 56 Y CA 1.560 59.477 58.100 -0.305 0.000 1.148 56 Y CB -0.949 37.328 38.460 -0.305 0.000 0.972 56 Y HN 0.319 nan 8.280 nan 0.000 0.504 57 D N -0.974 119.420 120.400 -0.010 0.000 2.117 57 D HA -0.134 4.510 4.640 0.006 0.000 0.197 57 D C 1.933 178.189 176.300 -0.074 0.000 0.987 57 D CA 1.908 55.872 54.000 -0.059 0.000 0.829 57 D CB -0.024 40.755 40.800 -0.036 0.000 0.961 57 D HN 0.226 nan 8.370 nan 0.000 0.460 58 T N 0.226 114.750 114.554 -0.050 0.000 2.746 58 T HA -0.137 4.217 4.350 0.006 0.000 0.267 58 T C 1.780 176.431 174.700 -0.082 0.000 1.039 58 T CA 1.106 63.173 62.100 -0.054 0.000 1.142 58 T CB -0.378 68.477 68.868 -0.023 0.000 0.866 58 T HN 0.129 nan 8.240 nan 0.000 0.444 59 L N 1.739 122.914 121.223 -0.080 0.000 2.017 59 L HA 0.014 4.358 4.340 0.006 0.000 0.208 59 L C 1.738 178.513 176.870 -0.159 0.000 1.073 59 L CA 1.836 56.609 54.840 -0.113 0.000 0.745 59 L CB -0.863 41.179 42.059 -0.027 0.000 0.894 59 L HN 0.208 nan 8.230 nan 0.000 0.432 60 N N -1.614 116.959 118.700 -0.212 0.000 2.512 60 N HA -0.154 4.590 4.740 0.006 0.000 0.183 60 N C 1.492 176.897 175.510 -0.174 0.000 1.073 60 N CA 0.926 53.828 53.050 -0.247 0.000 0.911 60 N CB -0.053 38.217 38.487 -0.362 0.000 0.964 60 N HN 0.555 nan 8.380 nan 0.000 0.447 61 T N -0.029 114.442 114.554 -0.139 0.000 3.023 61 T HA 0.058 4.412 4.350 0.006 0.000 0.266 61 T C 1.702 176.331 174.700 -0.117 0.000 1.093 61 T CA 0.319 62.352 62.100 -0.112 0.000 1.129 61 T CB -0.125 68.692 68.868 -0.087 0.000 0.899 61 T HN 0.138 nan 8.240 nan 0.000 0.491 62 L N 0.085 121.226 121.223 -0.137 0.000 2.187 62 L HA -0.050 4.294 4.340 0.006 0.000 0.213 62 L C 2.702 179.461 176.870 -0.185 0.000 1.100 62 L CA 1.352 56.096 54.840 -0.160 0.000 0.765 62 L CB -0.456 41.494 42.059 -0.181 0.000 0.904 62 L HN 0.252 nan 8.230 nan 0.000 0.437 63 K N -0.158 120.142 120.400 -0.167 0.000 2.442 63 K HA -0.083 4.241 4.320 0.006 0.000 0.198 63 K C 1.689 178.213 176.600 -0.126 0.000 1.042 63 K CA 0.504 56.696 56.287 -0.160 0.000 0.958 63 K CB -0.025 32.387 32.500 -0.146 0.000 0.766 63 K HN 0.285 nan 8.250 nan 0.000 0.474 64 N N 0.400 119.036 118.700 -0.106 0.000 2.354 64 N HA -0.060 4.684 4.740 0.006 0.000 0.179 64 N C 1.322 176.801 175.510 -0.052 0.000 1.021 64 N CA 0.864 53.872 53.050 -0.070 0.000 0.887 64 N CB 0.171 38.624 38.487 -0.057 0.000 0.974 64 N HN 0.187 nan 8.380 nan 0.000 0.437 65 R N 0.016 120.469 120.500 -0.079 0.000 2.112 65 R HA 0.094 4.438 4.340 0.006 0.000 0.216 65 R C 0.108 176.366 176.300 -0.070 0.000 1.080 65 R CA 0.399 56.478 56.100 -0.034 0.000 0.996 65 R CB -0.050 30.226 30.300 -0.041 0.000 0.902 65 R HN 0.050 nan 8.270 nan 0.000 0.449 66 N N 0.896 119.433 118.700 -0.272 0.000 2.696 66 N HA 0.177 4.921 4.740 0.006 0.000 0.246 66 N C -2.303 173.108 175.510 -0.165 0.000 1.057 66 N CA -2.331 50.531 53.050 -0.314 0.000 0.867 66 N CB 1.588 39.621 38.487 -0.756 0.000 1.141 66 N HN -0.235 nan 8.380 nan 0.000 0.517 67 P HA -0.128 nan 4.420 nan 0.000 0.218 67 P C 0.562 177.819 177.300 -0.072 0.000 1.146 67 P CA 1.319 64.383 63.100 -0.060 0.000 0.813 67 P CB 0.362 32.050 31.700 -0.020 0.000 0.778 68 K N -1.210 119.149 120.400 -0.068 0.000 2.418 68 K HA 0.071 4.395 4.320 0.006 0.000 0.195 68 K C 0.846 177.362 176.600 -0.141 0.000 1.035 68 K CA -0.043 56.195 56.287 -0.080 0.000 1.003 68 K CB -0.220 32.254 32.500 -0.043 0.000 0.793 68 K HN 0.187 nan 8.250 nan 0.000 0.494 69 L N 2.831 123.951 121.223 -0.172 0.000 2.462 69 L HA 0.024 4.368 4.340 0.006 0.000 0.272 69 L C -0.366 176.379 176.870 -0.210 0.000 1.166 69 L CA 0.775 55.487 54.840 -0.214 0.000 0.880 69 L CB 0.298 42.215 42.059 -0.237 0.000 1.142 69 L HN -0.034 nan 8.230 nan 0.000 0.473 70 K N 3.775 124.006 120.400 -0.281 0.000 2.138 70 K HA 0.490 4.814 4.320 0.006 0.000 0.263 70 K C -0.096 176.453 176.600 -0.085 0.000 0.965 70 K CA -0.433 55.729 56.287 -0.210 0.000 0.868 70 K CB 1.961 34.264 32.500 -0.328 0.000 1.083 70 K HN 0.734 nan 8.250 nan 0.000 0.443 71 T N -0.434 114.127 114.554 0.012 0.000 2.908 71 T HA 0.778 5.132 4.350 0.006 0.000 0.290 71 T C -0.389 174.478 174.700 0.279 0.000 1.034 71 T CA -0.865 61.310 62.100 0.125 0.000 1.010 71 T CB 1.137 70.041 68.868 0.059 0.000 1.068 71 T HN 0.214 nan 8.240 nan 0.000 0.481 72 L N 1.224 122.632 121.223 0.308 0.000 2.376 72 L HA 0.749 5.093 4.340 0.006 0.000 0.258 72 L C -1.132 175.732 176.870 -0.009 0.000 1.013 72 L CA -0.985 53.971 54.840 0.193 0.000 0.822 72 L CB 2.048 44.195 42.059 0.146 0.000 1.388 72 L HN 0.713 nan 8.230 nan 0.000 0.413 73 L N 0.341 121.344 121.223 -0.366 0.000 2.334 73 L HA 0.777 5.121 4.340 0.006 0.000 0.276 73 L C -0.314 176.514 176.870 -0.070 0.000 1.014 73 L CA 0.178 54.721 54.840 -0.494 0.000 0.815 73 L CB 1.920 43.354 42.059 -1.042 0.000 1.268 73 L HN 0.568 nan 8.230 nan 0.000 0.428 74 S N 3.172 118.942 115.700 0.115 0.000 2.454 74 S HA 0.799 5.273 4.470 0.006 0.000 0.306 74 S C -0.890 173.943 174.600 0.388 0.000 1.100 74 S CA -0.604 57.766 58.200 0.284 0.000 1.087 74 S CB 0.951 64.405 63.200 0.424 0.000 1.019 74 S HN 0.470 nan 8.310 nan 0.000 0.480 75 V N 4.039 124.130 119.914 0.295 0.000 2.612 75 V HA 0.938 5.062 4.120 0.006 0.000 0.301 75 V C 1.236 177.332 176.094 0.002 0.000 1.046 75 V CA 0.264 62.669 62.300 0.176 0.000 0.946 75 V CB 0.338 32.259 31.823 0.164 0.000 1.003 75 V HN 1.304 nan 8.190 nan 0.000 0.459 76 G N 1.978 110.542 108.800 -0.394 0.000 2.709 76 G HA2 0.451 4.415 3.960 0.006 0.000 0.228 76 G HA3 0.451 4.415 3.960 0.006 0.000 0.228 76 G C 0.409 174.778 174.900 -0.885 0.000 1.215 76 G CA -0.075 44.634 45.100 -0.652 0.000 1.003 76 G HN 2.696 nan 8.290 nan 0.000 0.584 77 G N -2.792 105.328 108.800 -1.133 0.000 2.592 77 G HA2 0.085 4.049 3.960 0.006 0.000 0.684 77 G HA3 0.085 4.049 3.960 0.006 0.000 0.684 77 G C 0.668 175.108 174.900 -0.767 0.000 1.291 77 G CA 0.536 44.584 45.100 -1.752 0.000 0.891 77 G HN 1.363 nan 8.290 nan 0.000 0.544 78 W N -0.052 121.047 121.300 -0.336 0.000 2.418 78 W HA -0.037 4.628 4.660 0.008 0.000 0.292 78 W C 2.120 178.594 176.519 -0.075 0.000 1.213 78 W CA 1.372 58.622 57.345 -0.159 0.000 1.283 78 W CB -0.302 29.085 29.460 -0.122 0.000 1.119 78 W HN 0.573 nan 8.180 nan 0.000 0.542 79 N N -0.551 118.233 118.700 0.141 0.000 2.370 79 N HA -0.020 4.723 4.740 0.006 0.000 0.198 79 N C -0.613 175.063 175.510 0.276 0.000 1.156 79 N CA 0.069 53.224 53.050 0.175 0.000 0.839 79 N CB -0.299 38.285 38.487 0.161 0.000 0.989 79 N HN -0.174 nan 8.380 nan 0.000 0.468 80 F N 0.841 120.822 119.950 0.053 0.000 2.375 80 F HA 0.462 4.993 4.527 0.006 0.000 0.361 80 F C 0.760 176.565 175.800 0.009 0.000 1.117 80 F CA -1.285 56.752 58.000 0.061 0.000 1.037 80 F CB 0.602 39.605 39.000 0.005 0.000 1.192 80 F HN -0.114 nan 8.300 nan 0.000 0.452 81 G N 6.999 115.706 108.800 -0.154 0.000 2.150 81 G HA2 0.090 4.054 3.960 0.006 0.000 0.250 81 G HA3 0.090 4.054 3.960 0.006 0.000 0.250 81 G C -1.997 172.969 174.900 0.111 0.000 1.179 81 G CA -0.829 44.242 45.100 -0.048 0.000 0.934 81 G HN 0.580 nan 8.290 nan 0.000 0.453 82 P HA -0.097 nan 4.420 nan 0.000 0.219 82 P C 1.384 178.823 177.300 0.232 0.000 1.146 82 P CA 1.112 64.404 63.100 0.320 0.000 0.808 82 P CB 0.322 32.229 31.700 0.345 0.000 0.779 83 E N -0.215 120.054 120.200 0.114 0.000 2.077 83 E HA -0.147 4.207 4.350 0.006 0.000 0.193 83 E C 2.000 178.578 176.600 -0.037 0.000 0.989 83 E CA 1.072 57.502 56.400 0.049 0.000 0.800 83 E CB -0.837 28.866 29.700 0.005 0.000 0.746 83 E HN 0.235 nan 8.360 nan 0.000 0.452 84 R N -0.348 120.085 120.500 -0.112 0.000 2.091 84 R HA -0.125 4.219 4.340 0.006 0.000 0.238 84 R C 2.139 178.309 176.300 -0.217 0.000 1.136 84 R CA 1.375 57.341 56.100 -0.224 0.000 0.959 84 R CB -0.489 29.524 30.300 -0.478 0.000 0.856 84 R HN 0.141 nan 8.270 nan 0.000 0.437 85 F N 0.825 120.626 119.950 -0.248 0.000 2.075 85 F HA -0.205 4.326 4.527 0.006 0.000 0.297 85 F C 2.821 178.151 175.800 -0.784 0.000 1.113 85 F CA 1.639 59.218 58.000 -0.703 0.000 1.218 85 F CB -0.731 37.386 39.000 -1.471 0.000 0.984 85 F HN -0.063 nan 8.300 nan 0.000 0.472 86 S N -0.402 115.154 115.700 -0.239 0.000 2.374 86 S HA -0.293 4.181 4.470 0.006 0.000 0.227 86 S C 2.258 176.822 174.600 -0.060 0.000 1.037 86 S CA 1.818 60.048 58.200 0.051 0.000 1.024 86 S CB -0.377 62.970 63.200 0.245 0.000 0.861 86 S HN 0.355 nan 8.310 nan 0.000 0.456 87 K N 0.140 120.477 120.400 -0.105 0.000 2.057 87 K HA -0.022 4.302 4.320 0.006 0.000 0.207 87 K C 1.944 178.451 176.600 -0.154 0.000 1.049 87 K CA 1.447 57.661 56.287 -0.122 0.000 0.931 87 K CB -0.151 32.274 32.500 -0.125 0.000 0.714 87 K HN 0.365 nan 8.250 nan 0.000 0.440 88 I N 0.551 120.992 120.570 -0.214 0.000 2.315 88 I HA -0.159 4.014 4.170 0.006 0.000 0.248 88 I C 2.266 178.296 176.117 -0.144 0.000 1.117 88 I CA 1.158 62.326 61.300 -0.221 0.000 1.404 88 I CB -1.115 36.645 38.000 -0.399 0.000 1.071 88 I HN 0.122 nan 8.210 nan 0.000 0.419 89 A N -0.018 122.728 122.820 -0.125 0.000 2.123 89 A HA -0.005 4.318 4.320 0.006 0.000 0.214 89 A C 2.464 180.004 177.584 -0.073 0.000 1.152 89 A CA 0.924 52.956 52.037 -0.009 0.000 0.728 89 A CB -0.295 18.782 19.000 0.128 0.000 0.814 89 A HN 0.358 nan 8.150 nan 0.000 0.464 90 S N 0.130 115.677 115.700 -0.255 0.000 2.377 90 S HA -0.012 4.462 4.470 0.006 0.000 0.223 90 S C 0.723 175.177 174.600 -0.243 0.000 1.030 90 S CA 0.837 58.702 58.200 -0.559 0.000 0.970 90 S CB -0.097 62.813 63.200 -0.485 0.000 0.830 90 S HN 0.561 nan 8.310 nan 0.000 0.473 91 K N 2.493 122.812 120.400 -0.134 0.000 2.250 91 K HA 0.177 4.501 4.320 0.006 0.000 0.285 91 K C 1.152 177.735 176.600 -0.028 0.000 1.097 91 K CA 0.007 56.254 56.287 -0.067 0.000 0.913 91 K CB 0.868 33.332 32.500 -0.061 0.000 1.179 91 K HN 0.226 nan 8.250 nan 0.000 0.462 92 T N 0.635 115.188 114.554 -0.002 0.000 2.848 92 T HA -0.287 4.066 4.350 0.006 0.000 0.269 92 T C 1.664 176.373 174.700 0.015 0.000 1.081 92 T CA 1.794 63.906 62.100 0.019 0.000 1.125 92 T CB -0.077 68.808 68.868 0.027 0.000 0.848 92 T HN 0.650 nan 8.240 nan 0.000 0.503 93 Q N 1.314 121.116 119.800 0.004 0.000 2.083 93 Q HA -0.071 4.273 4.340 0.006 0.000 0.198 93 Q C 2.398 178.404 176.000 0.010 0.000 0.969 93 Q CA 2.020 57.827 55.803 0.005 0.000 0.838 93 Q CB -0.684 28.052 28.738 -0.002 0.000 0.900 93 Q HN 0.735 nan 8.270 nan 0.000 0.436 94 S N 0.478 116.178 115.700 -0.001 0.000 2.461 94 S HA -0.018 4.456 4.470 0.006 0.000 0.228 94 S C 2.020 176.645 174.600 0.042 0.000 1.005 94 S CA 0.615 58.816 58.200 0.002 0.000 0.942 94 S CB -0.184 62.993 63.200 -0.039 0.000 0.776 94 S HN 0.397 nan 8.310 nan 0.000 0.514 95 R N 1.770 122.296 120.500 0.043 0.000 2.066 95 R HA 0.072 4.416 4.340 0.006 0.000 0.232 95 R C 2.679 179.048 176.300 0.115 0.000 1.131 95 R CA 1.012 57.169 56.100 0.095 0.000 0.955 95 R CB -0.260 30.084 30.300 0.072 0.000 0.851 95 R HN 0.366 nan 8.270 nan 0.000 0.432 96 R N -0.105 120.433 120.500 0.063 0.000 2.096 96 R HA -0.097 4.247 4.340 0.006 0.000 0.235 96 R C 1.553 177.878 176.300 0.041 0.000 1.127 96 R CA 1.961 58.085 56.100 0.041 0.000 0.968 96 R CB -0.296 30.019 30.300 0.026 0.000 0.861 96 R HN 0.259 nan 8.270 nan 0.000 0.440 97 T N 0.968 115.556 114.554 0.057 0.000 2.701 97 T HA -0.151 4.203 4.350 0.006 0.000 0.263 97 T C 1.342 176.091 174.700 0.082 0.000 1.040 97 T CA 1.501 63.635 62.100 0.056 0.000 1.147 97 T CB -0.433 68.466 68.868 0.053 0.000 0.865 97 T HN 0.287 nan 8.240 nan 0.000 0.426 98 F N 1.846 121.777 119.950 -0.032 0.000 2.095 98 F HA -0.083 4.448 4.527 0.007 0.000 0.298 98 F C 1.965 177.757 175.800 -0.013 0.000 1.104 98 F CA 0.850 58.825 58.000 -0.042 0.000 1.232 98 F CB -0.708 38.250 39.000 -0.070 0.000 0.987 98 F HN 0.100 nan 8.300 nan 0.000 0.475 99 I N 0.546 121.026 120.570 -0.149 0.000 2.091 99 I HA -0.379 3.795 4.170 0.006 0.000 0.239 99 I C 2.529 178.548 176.117 -0.162 0.000 1.061 99 I CA 1.843 63.003 61.300 -0.234 0.000 1.317 99 I CB -0.611 37.340 38.000 -0.081 0.000 1.031 99 I HN 0.086 nan 8.210 nan 0.000 0.401 100 K N 0.525 120.885 120.400 -0.066 0.000 2.281 100 K HA -0.166 4.158 4.320 0.006 0.000 0.203 100 K C 2.175 178.761 176.600 -0.022 0.000 1.046 100 K CA 1.730 58.005 56.287 -0.020 0.000 0.938 100 K CB -0.171 32.330 32.500 0.002 0.000 0.737 100 K HN 0.473 nan 8.250 nan 0.000 0.458 101 S N -0.149 115.511 115.700 -0.067 0.000 2.461 101 S HA -0.043 4.431 4.470 0.006 0.000 0.228 101 S C 2.004 176.585 174.600 -0.031 0.000 1.005 101 S CA 0.525 58.702 58.200 -0.038 0.000 0.942 101 S CB -0.185 62.988 63.200 -0.044 0.000 0.776 101 S HN -0.026 nan 8.310 nan 0.000 0.514 102 V N 3.112 122.963 119.914 -0.104 0.000 2.244 102 V HA -0.017 4.107 4.120 0.006 0.000 0.244 102 V C -0.287 175.869 176.094 0.105 0.000 1.042 102 V CA 1.697 63.985 62.300 -0.020 0.000 1.006 102 V CB -1.755 30.029 31.823 -0.065 0.000 0.641 102 V HN 0.351 nan 8.190 nan 0.000 0.446 103 P HA -0.123 nan 4.420 nan 0.000 0.215 103 P C -1.372 175.946 177.300 0.030 0.000 1.163 103 P CA 2.104 65.209 63.100 0.008 0.000 0.894 103 P CB -1.296 30.413 31.700 0.015 0.000 0.791 104 P HA -0.187 nan 4.420 nan 0.000 0.215 104 P C 1.518 178.867 177.300 0.082 0.000 1.157 104 P CA 1.120 64.251 63.100 0.053 0.000 0.868 104 P CB -0.509 31.231 31.700 0.067 0.000 0.788 105 F N -0.108 119.850 119.950 0.014 0.000 2.046 105 F HA -0.208 4.323 4.527 0.006 0.000 0.297 105 F C 1.949 177.814 175.800 0.107 0.000 1.123 105 F CA 1.524 59.571 58.000 0.079 0.000 1.199 105 F CB -1.028 38.050 39.000 0.129 0.000 0.972 105 F HN -0.248 nan 8.300 nan 0.000 0.474 106 L N 0.130 121.501 121.223 0.247 0.000 2.042 106 L HA -0.198 4.146 4.340 0.006 0.000 0.210 106 L C 2.480 179.384 176.870 0.057 0.000 1.076 106 L CA 1.637 56.587 54.840 0.183 0.000 0.749 106 L CB -1.185 40.937 42.059 0.106 0.000 0.893 106 L HN 0.025 nan 8.230 nan 0.000 0.432 107 R N -1.256 119.230 120.500 -0.023 0.000 2.092 107 R HA -0.083 4.261 4.340 0.006 0.000 0.231 107 R C 2.252 178.469 176.300 -0.138 0.000 1.119 107 R CA 1.552 57.609 56.100 -0.072 0.000 0.970 107 R CB -0.703 29.556 30.300 -0.068 0.000 0.864 107 R HN 0.306 nan 8.270 nan 0.000 0.440 108 T N -0.159 114.257 114.554 -0.230 0.000 2.708 108 T HA -0.104 4.250 4.350 0.006 0.000 0.266 108 T C 0.980 175.409 174.700 -0.452 0.000 1.037 108 T CA 1.352 63.214 62.100 -0.397 0.000 1.146 108 T CB -0.220 68.267 68.868 -0.635 0.000 0.865 108 T HN 0.351 nan 8.240 nan 0.000 0.435 109 H N -0.019 118.957 119.070 -0.157 0.000 2.526 109 H HA 0.358 4.918 4.556 0.007 0.000 0.274 109 H C 1.739 176.886 175.328 -0.302 0.000 0.999 109 H CA 0.433 56.386 56.048 -0.159 0.000 1.157 109 H CB -0.138 29.586 29.762 -0.062 0.000 1.407 109 H HN 0.534 nan 8.280 nan 0.000 0.568 110 G N 0.958 109.659 108.800 -0.167 0.000 2.160 110 G HA2 -0.266 3.698 3.960 0.006 0.000 0.244 110 G HA3 -0.266 3.698 3.960 0.006 0.000 0.244 110 G C -0.297 174.413 174.900 -0.317 0.000 1.022 110 G CA -0.265 44.692 45.100 -0.239 0.000 0.741 110 G HN 0.192 nan 8.290 nan 0.000 0.508 111 F N 0.385 120.272 119.950 -0.104 0.000 2.375 111 F HA 0.430 4.961 4.527 0.006 0.000 0.333 111 F C 1.329 177.080 175.800 -0.081 0.000 1.104 111 F CA -0.634 57.310 58.000 -0.093 0.000 1.149 111 F CB 0.963 39.908 39.000 -0.092 0.000 1.190 111 F HN -0.002 nan 8.300 nan 0.000 0.533 112 D N 1.050 121.541 120.400 0.151 0.000 2.350 112 D HA 0.234 4.877 4.640 0.006 0.000 0.213 112 D C 0.795 177.127 176.300 0.053 0.000 1.031 112 D CA 0.504 54.539 54.000 0.058 0.000 0.861 112 D CB 0.662 41.488 40.800 0.042 0.000 0.926 112 D HN 0.658 nan 8.370 nan 0.000 0.520 113 G N 0.307 109.163 108.800 0.093 0.000 2.441 113 G HA2 0.404 4.368 3.960 0.006 0.000 0.294 113 G HA3 0.404 4.368 3.960 0.006 0.000 0.294 113 G C -2.293 172.657 174.900 0.082 0.000 1.393 113 G CA -0.759 44.381 45.100 0.066 0.000 0.796 113 G HN 0.048 nan 8.290 nan 0.000 0.494 114 L N 0.194 121.510 121.223 0.155 0.000 2.362 114 L HA 0.840 5.184 4.340 0.006 0.000 0.271 114 L C -1.323 175.618 176.870 0.117 0.000 1.002 114 L CA -0.651 54.276 54.840 0.146 0.000 0.818 114 L CB 2.222 44.440 42.059 0.264 0.000 1.298 114 L HN 0.587 nan 8.230 nan 0.000 0.420 115 D N 3.628 124.091 120.400 0.106 0.000 2.408 115 D HA 0.365 5.009 4.640 0.006 0.000 0.243 115 D C -1.207 175.187 176.300 0.158 0.000 1.075 115 D CA -0.127 53.937 54.000 0.107 0.000 0.832 115 D CB 1.040 41.926 40.800 0.144 0.000 1.162 115 D HN 0.531 nan 8.370 nan 0.000 0.515 116 L N 3.322 124.615 121.223 0.116 0.000 2.261 116 L HA 0.522 4.866 4.340 0.006 0.000 0.289 116 L C 0.395 177.300 176.870 0.059 0.000 1.059 116 L CA -0.655 54.251 54.840 0.110 0.000 0.816 116 L CB 1.274 43.381 42.059 0.079 0.000 1.191 116 L HN 0.577 nan 8.230 nan 0.000 0.431 117 A N 4.257 127.097 122.820 0.033 0.000 3.213 117 A HA 0.093 4.417 4.320 0.006 0.000 0.308 117 A C -0.313 177.121 177.584 -0.250 0.000 1.177 117 A CA -0.508 51.482 52.037 -0.078 0.000 1.010 117 A CB -0.204 18.805 19.000 0.015 0.000 1.092 117 A HN 0.755 nan 8.150 nan 0.000 0.583 118 W N 2.120 123.066 121.300 -0.591 0.000 2.745 118 W HA 0.215 4.879 4.660 0.006 0.000 0.370 118 W C -0.679 175.544 176.519 -0.493 0.000 1.274 118 W CA -0.683 56.177 57.345 -0.809 0.000 1.502 118 W CB -0.299 28.515 29.460 -1.077 0.000 1.589 118 W HN 0.339 nan 8.180 nan 0.000 0.482 119 L N 9.380 130.500 121.223 -0.171 0.000 2.462 119 L HA -0.036 4.308 4.340 0.006 0.000 0.283 119 L C -0.661 175.963 176.870 -0.410 0.000 1.166 119 L CA -0.148 54.324 54.840 -0.613 0.000 0.964 119 L CB -1.018 40.517 42.059 -0.873 0.000 1.294 119 L HN 0.258 nan 8.230 nan 0.000 0.449 120 Y N 1.126 121.368 120.300 -0.095 0.000 2.805 120 Y HA -0.130 4.424 4.550 0.006 0.000 0.044 120 Y C -2.414 173.252 175.900 -0.390 0.000 2.040 120 Y CA -1.440 56.558 58.100 -0.170 0.000 1.187 120 Y CB -1.780 36.662 38.460 -0.031 0.000 1.859 120 Y HN 0.472 nan 8.280 nan 0.000 0.293 121 P HA 0.532 nan 4.420 nan 0.000 0.282 121 P C 0.684 177.709 177.300 -0.458 0.000 1.249 121 P CA 0.186 62.710 63.100 -0.960 0.000 0.806 121 P CB 1.341 32.068 31.700 -1.621 0.000 0.984 122 G N 0.893 109.546 108.800 -0.246 0.000 2.557 122 G HA2 0.181 4.145 3.960 0.006 0.000 0.302 122 G HA3 0.181 4.145 3.960 0.006 0.000 0.302 122 G C 0.808 175.622 174.900 -0.144 0.000 1.311 122 G CA -0.590 44.430 45.100 -0.133 0.000 1.030 122 G HN 0.429 nan 8.290 nan 0.000 0.509 123 R N -0.548 119.900 120.500 -0.087 0.000 2.103 123 R HA -0.078 4.266 4.340 0.006 0.000 0.242 123 R C 2.326 178.593 176.300 -0.056 0.000 1.142 123 R CA 1.292 57.347 56.100 -0.074 0.000 0.960 123 R CB -0.157 30.115 30.300 -0.047 0.000 0.858 123 R HN 0.492 nan 8.270 nan 0.000 0.439 124 R N -0.104 120.387 120.500 -0.015 0.000 2.323 124 R HA -0.017 4.327 4.340 0.006 0.000 0.198 124 R C 0.660 177.014 176.300 0.090 0.000 0.988 124 R CA 0.560 56.680 56.100 0.034 0.000 1.041 124 R CB 0.179 30.520 30.300 0.068 0.000 0.926 124 R HN 0.340 nan 8.270 nan 0.000 0.476 125 D N 0.390 120.803 120.400 0.022 0.000 2.380 125 D HA -0.049 4.595 4.640 0.006 0.000 0.212 125 D C 1.525 177.760 176.300 -0.108 0.000 1.021 125 D CA 0.264 54.305 54.000 0.068 0.000 0.884 125 D CB 0.222 40.980 40.800 -0.070 0.000 1.001 125 D HN 0.089 nan 8.370 nan 0.000 0.506 126 K N 1.690 121.965 120.400 -0.207 0.000 2.049 126 K HA -0.251 4.073 4.320 0.006 0.000 0.219 126 K C 2.112 178.605 176.600 -0.178 0.000 1.056 126 K CA 1.385 57.539 56.287 -0.222 0.000 0.946 126 K CB 0.066 32.465 32.500 -0.169 0.000 0.723 126 K HN -0.078 nan 8.250 nan 0.000 0.453 127 R N -0.427 119.930 120.500 -0.237 0.000 2.105 127 R HA -0.155 4.188 4.340 0.006 0.000 0.239 127 R C 2.205 178.344 176.300 -0.268 0.000 1.135 127 R CA 1.861 57.785 56.100 -0.292 0.000 0.967 127 R CB -0.280 29.754 30.300 -0.444 0.000 0.861 127 R HN 0.535 nan 8.270 nan 0.000 0.442 128 H N 0.049 119.144 119.070 0.041 0.000 2.436 128 H HA -0.066 4.494 4.556 0.006 0.000 0.294 128 H C 2.109 177.521 175.328 0.140 0.000 1.048 128 H CA 0.635 56.742 56.048 0.098 0.000 1.353 128 H CB -0.194 29.660 29.762 0.152 0.000 1.414 128 H HN 0.210 nan 8.280 nan 0.000 0.536 129 L N 0.809 122.142 121.223 0.184 0.000 2.017 129 L HA -0.178 4.166 4.340 0.006 0.000 0.208 129 L C 2.026 178.951 176.870 0.091 0.000 1.073 129 L CA 1.551 56.477 54.840 0.144 0.000 0.745 129 L CB -0.438 41.524 42.059 -0.162 0.000 0.894 129 L HN 0.196 nan 8.230 nan 0.000 0.432 130 T N 0.193 114.767 114.554 0.033 0.000 2.720 130 T HA -0.188 4.166 4.350 0.006 0.000 0.268 130 T C 1.893 176.612 174.700 0.031 0.000 1.037 130 T CA 1.374 63.495 62.100 0.034 0.000 1.144 130 T CB -0.329 68.545 68.868 0.010 0.000 0.864 130 T HN 0.563 nan 8.240 nan 0.000 0.444 131 A N 1.267 124.115 122.820 0.047 0.000 1.902 131 A HA -0.022 4.302 4.320 0.006 0.000 0.217 131 A C 2.244 179.851 177.584 0.039 0.000 1.181 131 A CA 1.335 53.398 52.037 0.042 0.000 0.623 131 A CB -0.833 18.223 19.000 0.093 0.000 0.818 131 A HN 0.406 nan 8.150 nan 0.000 0.443 132 L N -0.006 121.274 121.223 0.096 0.000 2.042 132 L HA -0.124 4.220 4.340 0.006 0.000 0.210 132 L C 2.386 179.272 176.870 0.027 0.000 1.076 132 L CA 2.025 56.928 54.840 0.106 0.000 0.749 132 L CB -0.541 41.639 42.059 0.201 0.000 0.893 132 L HN 0.165 nan 8.230 nan 0.000 0.432 133 V N -0.543 119.380 119.914 0.015 0.000 2.307 133 V HA -0.269 3.855 4.120 0.006 0.000 0.245 133 V C 2.604 178.602 176.094 -0.160 0.000 1.045 133 V CA 1.951 64.228 62.300 -0.039 0.000 1.024 133 V CB -0.639 31.202 31.823 0.029 0.000 0.651 133 V HN 0.426 nan 8.190 nan 0.000 0.449 134 K N 0.005 120.267 120.400 -0.229 0.000 2.001 134 K HA -0.263 4.061 4.320 0.006 0.000 0.214 134 K C 2.230 178.649 176.600 -0.302 0.000 1.050 134 K CA 2.294 58.297 56.287 -0.473 0.000 0.934 134 K CB -0.198 32.112 32.500 -0.317 0.000 0.718 134 K HN 0.534 nan 8.250 nan 0.000 0.443 135 E N -0.106 119.990 120.200 -0.173 0.000 2.072 135 E HA -0.216 4.138 4.350 0.006 0.000 0.191 135 E C 1.922 178.419 176.600 -0.172 0.000 0.985 135 E CA 1.316 57.639 56.400 -0.129 0.000 0.801 135 E CB -0.048 29.614 29.700 -0.062 0.000 0.750 135 E HN 0.202 nan 8.360 nan 0.000 0.452 136 M N 1.157 120.619 119.600 -0.230 0.000 2.117 136 M HA -0.176 4.308 4.480 0.006 0.000 0.262 136 M C 1.985 177.911 176.300 -0.622 0.000 1.065 136 M CA 1.612 56.651 55.300 -0.436 0.000 1.114 136 M CB 0.035 32.366 32.600 -0.448 0.000 1.361 136 M HN -0.203 nan 8.290 nan 0.000 0.408 137 K N 0.194 120.358 120.400 -0.394 0.000 2.057 137 K HA 0.034 4.358 4.320 0.006 0.000 0.206 137 K C 1.786 178.333 176.600 -0.087 0.000 1.050 137 K CA 1.823 57.978 56.287 -0.220 0.000 0.935 137 K CB -0.768 31.679 32.500 -0.089 0.000 0.715 137 K HN 0.374 nan 8.250 nan 0.000 0.439 138 A N 0.649 123.403 122.820 -0.111 0.000 1.883 138 A HA -0.200 4.124 4.320 0.006 0.000 0.217 138 A C 2.168 179.757 177.584 0.008 0.000 1.186 138 A CA 2.084 54.097 52.037 -0.040 0.000 0.624 138 A CB -0.813 18.151 19.000 -0.061 0.000 0.822 138 A HN 0.532 nan 8.150 nan 0.000 0.444 139 E N -0.774 119.415 120.200 -0.018 0.000 2.110 139 E HA -0.164 4.190 4.350 0.006 0.000 0.193 139 E C 1.583 178.324 176.600 0.236 0.000 0.988 139 E CA 1.381 57.822 56.400 0.069 0.000 0.804 139 E CB -0.397 29.323 29.700 0.034 0.000 0.745 139 E HN 0.500 nan 8.360 nan 0.000 0.458 140 F N 0.488 120.433 119.950 -0.007 0.000 2.186 140 F HA 0.069 4.600 4.527 0.006 0.000 0.299 140 F C 2.374 178.181 175.800 0.010 0.000 1.090 140 F CA 0.881 58.882 58.000 0.003 0.000 1.307 140 F CB -1.379 37.627 39.000 0.009 0.000 1.019 140 F HN 0.177 nan 8.300 nan 0.000 0.489 141 A N -0.276 122.670 122.820 0.210 0.000 1.933 141 A HA -0.197 4.127 4.320 0.006 0.000 0.218 141 A C 2.366 180.002 177.584 0.086 0.000 1.175 141 A CA 1.657 53.767 52.037 0.121 0.000 0.628 141 A CB -0.687 18.368 19.000 0.090 0.000 0.814 141 A HN 0.278 nan 8.150 nan 0.000 0.444 142 R N -0.517 120.034 120.500 0.085 0.000 2.066 142 R HA -0.092 4.252 4.340 0.006 0.000 0.232 142 R C 2.265 178.596 176.300 0.052 0.000 1.131 142 R CA 1.382 57.518 56.100 0.059 0.000 0.955 142 R CB -0.243 30.090 30.300 0.054 0.000 0.851 142 R HN 0.555 nan 8.270 nan 0.000 0.432 143 E N 0.237 120.477 120.200 0.067 0.000 2.209 143 E HA -0.182 4.172 4.350 0.006 0.000 0.196 143 E C 1.484 178.093 176.600 0.015 0.000 0.993 143 E CA 1.308 57.730 56.400 0.036 0.000 0.819 143 E CB -0.005 29.713 29.700 0.031 0.000 0.745 143 E HN 0.442 nan 8.360 nan 0.000 0.477 144 A N 0.607 123.441 122.820 0.024 0.000 2.067 144 A HA -0.157 4.167 4.320 0.006 0.000 0.219 144 A C 2.001 179.592 177.584 0.013 0.000 1.158 144 A CA 0.966 53.010 52.037 0.012 0.000 0.661 144 A CB -0.355 18.659 19.000 0.024 0.000 0.801 144 A HN 0.280 nan 8.150 nan 0.000 0.452 145 Q N -0.556 119.256 119.800 0.019 0.000 2.234 145 Q HA -0.121 4.223 4.340 0.006 0.000 0.206 145 Q C 1.994 177.999 176.000 0.008 0.000 0.980 145 Q CA 1.141 56.953 55.803 0.016 0.000 0.869 145 Q CB -0.374 28.375 28.738 0.019 0.000 0.912 145 Q HN 0.696 nan 8.270 nan 0.000 0.436 146 A N -0.108 122.715 122.820 0.005 0.000 2.239 146 A HA 0.193 4.517 4.320 0.006 0.000 0.209 146 A C 1.418 179.000 177.584 -0.004 0.000 1.171 146 A CA 0.876 52.912 52.037 -0.000 0.000 0.768 146 A CB -0.478 18.520 19.000 -0.004 0.000 0.790 146 A HN 0.478 nan 8.150 nan 0.000 0.478 147 G N -2.021 106.777 108.800 -0.003 0.000 2.141 147 G HA2 -0.163 3.801 3.960 0.006 0.000 0.231 147 G HA3 -0.163 3.801 3.960 0.006 0.000 0.231 147 G C 0.359 175.252 174.900 -0.010 0.000 0.984 147 G CA 0.578 45.675 45.100 -0.005 0.000 0.660 147 G HN 1.151 nan 8.290 nan 0.000 0.525 148 T N -0.661 113.884 114.554 -0.014 0.000 2.942 148 T HA 0.573 4.927 4.350 0.006 0.000 0.289 148 T C 0.163 174.851 174.700 -0.020 0.000 1.044 148 T CA 0.158 62.245 62.100 -0.022 0.000 1.023 148 T CB 1.639 70.488 68.868 -0.032 0.000 1.123 148 T HN 0.394 nan 8.240 nan 0.000 0.512 149 E N 2.169 122.355 120.200 -0.024 0.000 2.415 149 E HA 0.084 4.438 4.350 0.006 0.000 0.260 149 E C 0.398 176.982 176.600 -0.026 0.000 1.016 149 E CA -0.023 56.367 56.400 -0.018 0.000 0.924 149 E CB 0.330 30.018 29.700 -0.019 0.000 0.961 149 E HN 0.444 nan 8.360 nan 0.000 0.459 150 R N 4.312 124.808 120.500 -0.007 0.000 2.583 150 R HA -0.019 4.325 4.340 0.006 0.000 0.274 150 R C -0.285 175.991 176.300 -0.040 0.000 0.998 150 R CA -0.097 55.999 56.100 -0.007 0.000 1.081 150 R CB 0.250 30.578 30.300 0.046 0.000 0.940 150 R HN 0.602 nan 8.270 nan 0.000 0.413 151 L N 4.960 126.088 121.223 -0.158 0.000 2.452 151 L HA 0.150 4.493 4.340 0.006 0.000 0.267 151 L C 0.353 177.202 176.870 -0.035 0.000 1.188 151 L CA -0.150 54.530 54.840 -0.267 0.000 0.821 151 L CB 0.468 42.009 42.059 -0.864 0.000 1.102 151 L HN 0.475 nan 8.230 nan 0.000 0.470 152 L N 2.967 124.222 121.223 0.053 0.000 2.399 152 L HA 0.447 4.791 4.340 0.006 0.000 0.266 152 L C -0.549 176.472 176.870 0.252 0.000 1.114 152 L CA -0.541 54.400 54.840 0.169 0.000 0.804 152 L CB 1.413 43.588 42.059 0.194 0.000 1.146 152 L HN 0.371 nan 8.230 nan 0.000 0.451 153 L N 2.324 123.661 121.223 0.190 0.000 2.446 153 L HA 0.505 4.849 4.340 0.006 0.000 0.268 153 L C -0.273 176.532 176.870 -0.109 0.000 0.975 153 L CA 0.157 55.072 54.840 0.125 0.000 0.848 153 L CB 1.646 43.774 42.059 0.115 0.000 1.225 153 L HN 0.724 nan 8.230 nan 0.000 0.410 154 S N 3.370 118.936 115.700 -0.223 0.000 2.745 154 S HA 1.056 5.530 4.470 0.006 0.000 0.306 154 S C -0.590 173.892 174.600 -0.196 0.000 1.137 154 S CA -0.279 57.644 58.200 -0.462 0.000 0.900 154 S CB 1.962 64.509 63.200 -1.088 0.000 1.176 154 S HN 1.319 nan 8.310 nan 0.000 0.520 155 A N -0.233 122.490 122.820 -0.162 0.000 2.540 155 A HA 0.811 5.135 4.320 0.006 0.000 0.297 155 A C -0.687 176.921 177.584 0.040 0.000 1.056 155 A CA -0.411 51.618 52.037 -0.013 0.000 0.700 155 A CB 0.978 19.983 19.000 0.009 0.000 1.280 155 A HN 1.756 nan 8.150 nan 0.000 0.398 156 A N 1.591 124.459 122.820 0.080 0.000 2.269 156 A HA 0.645 4.969 4.320 0.006 0.000 0.302 156 A C -0.375 177.219 177.584 0.016 0.000 1.266 156 A CA -0.299 51.789 52.037 0.085 0.000 0.894 156 A CB 0.151 19.201 19.000 0.083 0.000 1.147 156 A HN 1.316 nan 8.150 nan 0.000 0.537 157 V N 2.149 122.043 119.914 -0.034 0.000 2.715 157 V HA 0.461 4.585 4.120 0.006 0.000 0.310 157 V C 0.908 176.920 176.094 -0.136 0.000 1.054 157 V CA -0.589 61.604 62.300 -0.178 0.000 0.928 157 V CB 1.947 33.520 31.823 -0.416 0.000 1.007 157 V HN 0.998 nan 8.190 nan 0.000 0.437 158 S N 2.325 117.976 115.700 -0.081 0.000 2.566 158 S HA 0.314 4.788 4.470 0.006 0.000 0.280 158 S C 1.032 175.557 174.600 -0.125 0.000 1.343 158 S CA 0.338 58.532 58.200 -0.009 0.000 1.036 158 S CB 1.102 64.283 63.200 -0.032 0.000 0.866 158 S HN 1.090 nan 8.310 nan 0.000 0.526 159 A N 3.411 126.155 122.820 -0.126 0.000 2.348 159 A HA 0.459 4.783 4.320 0.006 0.000 0.224 159 A C 0.962 178.614 177.584 0.115 0.000 1.227 159 A CA 0.255 52.270 52.037 -0.037 0.000 0.885 159 A CB -0.365 18.547 19.000 -0.148 0.000 0.933 159 A HN 0.940 nan 8.150 nan 0.000 0.506 160 G N -0.154 108.665 108.800 0.032 0.000 2.339 160 G HA2 0.341 4.305 3.960 0.006 0.000 0.287 160 G HA3 0.341 4.305 3.960 0.006 0.000 0.287 160 G C 0.671 175.609 174.900 0.063 0.000 1.163 160 G CA -0.155 45.010 45.100 0.107 0.000 0.872 160 G HN 0.323 nan 8.290 nan 0.000 0.464 161 K N 2.286 122.709 120.400 0.038 0.000 2.034 161 K HA -0.180 4.144 4.320 0.006 0.000 0.214 161 K C 2.153 178.703 176.600 -0.083 0.000 1.051 161 K CA 1.422 57.632 56.287 -0.129 0.000 0.931 161 K CB -0.177 32.011 32.500 -0.520 0.000 0.715 161 K HN 0.629 nan 8.250 nan 0.000 0.446 162 I N 0.690 121.199 120.570 -0.103 0.000 2.226 162 I HA -0.265 3.909 4.170 0.006 0.000 0.245 162 I C 2.508 178.604 176.117 -0.034 0.000 1.100 162 I CA 1.211 62.465 61.300 -0.076 0.000 1.374 162 I CB -0.386 37.564 38.000 -0.083 0.000 1.057 162 I HN 0.293 nan 8.210 nan 0.000 0.413 163 A N 0.921 123.719 122.820 -0.038 0.000 1.933 163 A HA -0.144 4.180 4.320 0.006 0.000 0.218 163 A C 2.284 179.932 177.584 0.107 0.000 1.175 163 A CA 1.363 53.381 52.037 -0.031 0.000 0.628 163 A CB -0.682 18.233 19.000 -0.141 0.000 0.814 163 A HN 0.377 nan 8.150 nan 0.000 0.444 164 I N -0.238 120.409 120.570 0.128 0.000 2.163 164 I HA -0.208 3.966 4.170 0.006 0.000 0.240 164 I C 1.881 178.120 176.117 0.204 0.000 1.081 164 I CA 1.421 62.847 61.300 0.210 0.000 1.353 164 I CB -0.478 37.620 38.000 0.163 0.000 1.054 164 I HN 0.228 nan 8.210 nan 0.000 0.407 165 D N 0.548 121.036 120.400 0.146 0.000 2.123 165 D HA -0.199 4.445 4.640 0.006 0.000 0.196 165 D C 2.183 178.505 176.300 0.036 0.000 0.992 165 D CA 1.057 55.114 54.000 0.095 0.000 0.833 165 D CB -0.334 40.507 40.800 0.068 0.000 0.954 165 D HN 0.239 nan 8.370 nan 0.000 0.455 166 R N 0.208 120.716 120.500 0.013 0.000 2.070 166 R HA -0.079 4.264 4.340 0.006 0.000 0.233 166 R C 1.779 178.023 176.300 -0.093 0.000 1.137 166 R CA 1.744 57.821 56.100 -0.039 0.000 0.945 166 R CB -0.278 29.990 30.300 -0.053 0.000 0.845 166 R HN 0.216 nan 8.270 nan 0.000 0.430 167 G N -1.490 107.220 108.800 -0.149 0.000 3.377 167 G HA2 0.144 4.108 3.960 0.006 0.000 0.257 167 G HA3 0.144 4.108 3.960 0.006 0.000 0.257 167 G C -0.661 173.924 174.900 -0.525 0.000 1.038 167 G CA -0.289 44.578 45.100 -0.389 0.000 0.809 167 G HN 0.159 nan 8.290 nan 0.000 0.526 168 Y N -0.071 120.151 120.300 -0.129 0.000 2.425 168 Y HA 0.422 4.976 4.550 0.006 0.000 0.344 168 Y C -0.846 175.000 175.900 -0.091 0.000 0.969 168 Y CA -1.423 56.606 58.100 -0.119 0.000 1.052 168 Y CB 2.352 40.752 38.460 -0.100 0.000 1.215 168 Y HN -0.086 nan 8.280 nan 0.000 0.451 169 D N 3.878 124.318 120.400 0.067 0.000 2.638 169 D HA 0.165 4.809 4.640 0.006 0.000 0.245 169 D C 1.057 177.372 176.300 0.024 0.000 1.176 169 D CA 0.036 54.047 54.000 0.020 0.000 0.996 169 D CB 0.212 41.009 40.800 -0.005 0.000 1.012 169 D HN 0.467 nan 8.370 nan 0.000 0.515 170 I N 1.391 121.967 120.570 0.011 0.000 2.185 170 I HA -0.319 3.855 4.170 0.006 0.000 0.246 170 I C 2.291 178.383 176.117 -0.042 0.000 1.088 170 I CA 1.091 62.373 61.300 -0.029 0.000 1.347 170 I CB -1.387 36.560 38.000 -0.089 0.000 1.041 170 I HN 0.291 nan 8.210 nan 0.000 0.415 171 A N 0.074 122.863 122.820 -0.051 0.000 1.902 171 A HA -0.207 4.117 4.320 0.006 0.000 0.217 171 A C 2.269 179.825 177.584 -0.047 0.000 1.181 171 A CA 1.299 53.303 52.037 -0.055 0.000 0.623 171 A CB -0.402 18.565 19.000 -0.055 0.000 0.818 171 A HN 0.441 nan 8.150 nan 0.000 0.443 172 Q N -0.077 119.711 119.800 -0.020 0.000 1.994 172 Q HA -0.129 4.215 4.340 0.006 0.000 0.198 172 Q C 2.315 178.330 176.000 0.026 0.000 0.976 172 Q CA 1.741 57.546 55.803 0.004 0.000 0.828 172 Q CB -0.661 28.100 28.738 0.039 0.000 0.894 172 Q HN 0.921 nan 8.270 nan 0.000 0.432 173 I N -1.537 119.069 120.570 0.061 0.000 2.454 173 I HA -0.155 4.019 4.170 0.006 0.000 0.254 173 I C 2.032 178.168 176.117 0.032 0.000 1.156 173 I CA 1.150 62.510 61.300 0.099 0.000 1.433 173 I CB -0.411 37.642 38.000 0.089 0.000 1.082 173 I HN -0.121 nan 8.210 nan 0.000 0.432 174 S N 1.936 117.624 115.700 -0.019 0.000 2.383 174 S HA -0.172 4.302 4.470 0.006 0.000 0.229 174 S C 1.982 176.536 174.600 -0.076 0.000 1.030 174 S CA 1.907 60.084 58.200 -0.038 0.000 1.002 174 S CB -0.444 62.728 63.200 -0.046 0.000 0.829 174 S HN 0.666 nan 8.310 nan 0.000 0.467 175 R N 0.090 120.483 120.500 -0.178 0.000 2.307 175 R HA 0.091 4.435 4.340 0.006 0.000 0.199 175 R C 1.114 177.209 176.300 -0.341 0.000 1.000 175 R CA 0.974 56.913 56.100 -0.268 0.000 1.023 175 R CB -0.374 29.725 30.300 -0.334 0.000 0.908 175 R HN 0.449 nan 8.270 nan 0.000 0.473 176 H N 0.383 119.454 119.070 0.001 0.000 2.681 176 H HA 0.286 4.845 4.556 0.006 0.000 0.268 176 H C 0.678 176.004 175.328 -0.004 0.000 0.967 176 H CA -0.127 55.919 56.048 -0.002 0.000 1.233 176 H CB 0.434 30.187 29.762 -0.014 0.000 1.445 176 H HN 0.032 nan 8.280 nan 0.000 0.494 177 L N 1.452 122.726 121.223 0.085 0.000 2.418 177 L HA 0.049 4.393 4.340 0.006 0.000 0.265 177 L C 1.341 178.227 176.870 0.027 0.000 1.143 177 L CA -0.176 54.680 54.840 0.027 0.000 0.809 177 L CB 1.007 43.059 42.059 -0.012 0.000 1.124 177 L HN 0.034 nan 8.230 nan 0.000 0.456 178 D N 1.127 121.530 120.400 0.005 0.000 2.183 178 D HA 0.035 4.679 4.640 0.006 0.000 0.205 178 D C -0.203 176.211 176.300 0.191 0.000 0.962 178 D CA 1.307 55.362 54.000 0.091 0.000 0.849 178 D CB 0.424 41.303 40.800 0.131 0.000 0.978 178 D HN 0.344 nan 8.370 nan 0.000 0.488 179 F N -0.991 118.977 119.950 0.031 0.000 2.678 179 F HA 0.502 5.033 4.527 0.006 0.000 0.308 179 F C -1.724 174.093 175.800 0.028 0.000 1.118 179 F CA -1.297 56.711 58.000 0.014 0.000 0.959 179 F CB 0.952 39.939 39.000 -0.022 0.000 1.305 179 F HN -0.386 nan 8.300 nan 0.000 0.443 180 I N 2.397 123.112 120.570 0.242 0.000 2.406 180 I HA 0.375 4.549 4.170 0.006 0.000 0.290 180 I C -0.529 175.731 176.117 0.239 0.000 0.999 180 I CA -0.847 60.536 61.300 0.139 0.000 1.124 180 I CB 2.100 40.133 38.000 0.056 0.000 1.289 180 I HN 0.635 nan 8.210 nan 0.000 0.441 181 S N 6.828 122.668 115.700 0.233 0.000 2.452 181 S HA 0.448 4.922 4.470 0.006 0.000 0.284 181 S C -0.157 174.523 174.600 0.134 0.000 1.171 181 S CA -0.543 57.809 58.200 0.252 0.000 1.064 181 S CB 0.626 64.043 63.200 0.362 0.000 0.967 181 S HN 0.366 nan 8.310 nan 0.000 0.484 182 L N 4.485 125.773 121.223 0.108 0.000 2.278 182 L HA 0.299 4.643 4.340 0.006 0.000 0.287 182 L C 0.076 176.926 176.870 -0.033 0.000 1.072 182 L CA -0.370 54.487 54.840 0.029 0.000 0.819 182 L CB 0.565 42.656 42.059 0.054 0.000 1.176 182 L HN 0.569 nan 8.230 nan 0.000 0.435 183 L N 4.360 125.490 121.223 -0.156 0.000 2.511 183 L HA 0.027 4.371 4.340 0.006 0.000 0.239 183 L C 0.926 177.397 176.870 -0.666 0.000 1.400 183 L CA -0.140 54.417 54.840 -0.473 0.000 1.226 183 L CB -0.838 41.010 42.059 -0.351 0.000 1.475 183 L HN 0.666 nan 8.230 nan 0.000 0.428 184 T N -2.430 111.884 114.554 -0.401 0.000 4.320 184 T HA 0.088 4.442 4.350 0.006 0.000 0.221 184 T C 0.278 174.892 174.700 -0.143 0.000 0.896 184 T CA -0.248 61.700 62.100 -0.254 0.000 0.928 184 T CB -0.819 68.121 68.868 0.120 0.000 1.369 184 T HN 0.527 nan 8.240 nan 0.000 0.836 185 Y N -2.144 118.071 120.300 -0.142 0.000 2.998 185 Y HA 0.459 5.013 4.550 0.006 0.000 0.264 185 Y C -0.014 175.997 175.900 0.186 0.000 1.092 185 Y CA -1.454 56.693 58.100 0.078 0.000 1.247 185 Y CB -0.326 38.238 38.460 0.173 0.000 1.283 185 Y HN 0.369 nan 8.280 nan 0.000 0.605 186 D N 0.123 120.472 120.400 -0.086 0.000 2.623 186 D HA 0.171 4.815 4.640 0.006 0.000 0.252 186 D C 0.383 176.725 176.300 0.069 0.000 1.294 186 D CA 0.002 54.061 54.000 0.098 0.000 0.824 186 D CB 0.051 40.889 40.800 0.063 0.000 1.070 186 D HN 0.220 nan 8.370 nan 0.000 0.487 187 F N 0.596 120.706 119.950 0.266 0.000 2.113 187 F HA -0.016 4.515 4.527 0.006 0.000 0.297 187 F C 1.629 177.582 175.800 0.255 0.000 1.103 187 F CA 0.779 58.909 58.000 0.217 0.000 1.248 187 F CB -0.705 38.399 39.000 0.173 0.000 0.999 187 F HN 0.174 nan 8.300 nan 0.000 0.475 188 H N 0.480 119.784 119.070 0.390 0.000 2.955 188 H HA 0.223 4.783 4.556 0.006 0.000 0.290 188 H C 0.300 175.742 175.328 0.191 0.000 1.047 188 H CA -0.101 56.093 56.048 0.243 0.000 1.484 188 H CB 0.412 30.335 29.762 0.268 0.000 1.501 188 H HN 0.185 nan 8.280 nan 0.000 0.521 189 G N 3.134 111.827 108.800 -0.179 0.000 2.360 189 G HA2 0.236 4.200 3.960 0.006 0.000 0.279 189 G HA3 0.236 4.200 3.960 0.006 0.000 0.279 189 G C 0.991 175.726 174.900 -0.275 0.000 1.189 189 G CA 0.050 45.122 45.100 -0.047 0.000 0.941 189 G HN 0.839 nan 8.290 nan 0.000 0.445 190 A N 3.921 126.772 122.820 0.053 0.000 2.285 190 A HA -0.092 4.232 4.320 0.006 0.000 0.214 190 A C 1.898 179.518 177.584 0.060 0.000 1.188 190 A CA 1.460 53.541 52.037 0.074 0.000 0.707 190 A CB -0.582 18.497 19.000 0.131 0.000 0.771 190 A HN 0.946 nan 8.150 nan 0.000 0.488 191 W N -0.268 121.022 121.300 -0.017 0.000 2.378 191 W HA 0.047 4.712 4.660 0.007 0.000 0.313 191 W C 0.621 177.119 176.519 -0.035 0.000 1.197 191 W CA 0.503 57.834 57.345 -0.022 0.000 1.304 191 W CB -0.630 28.812 29.460 -0.031 0.000 1.148 191 W HN 0.114 nan 8.180 nan 0.000 0.494 192 R N 1.613 121.839 120.500 -0.456 0.000 2.803 192 R HA 0.094 4.438 4.340 0.006 0.000 0.276 192 R C 0.932 177.003 176.300 -0.381 0.000 0.978 192 R CA -0.781 55.114 56.100 -0.342 0.000 0.939 192 R CB 1.279 31.419 30.300 -0.267 0.000 1.179 192 R HN 0.034 nan 8.270 nan 0.000 0.472 193 Q N 1.036 120.705 119.800 -0.218 0.000 2.173 193 Q HA -0.014 4.330 4.340 0.006 0.000 0.132 193 Q C -0.600 175.246 176.000 -0.257 0.000 0.859 193 Q CA 0.542 56.228 55.803 -0.195 0.000 1.013 193 Q CB -1.094 27.576 28.738 -0.113 0.000 1.569 193 Q HN 0.570 nan 8.270 nan 0.000 0.355 194 T N -3.362 110.985 114.554 -0.344 0.000 2.883 194 T HA 0.467 4.821 4.350 0.006 0.000 0.301 194 T C -0.198 174.161 174.700 -0.568 0.000 1.158 194 T CA -0.855 61.023 62.100 -0.371 0.000 1.007 194 T CB 1.832 70.530 68.868 -0.282 0.000 1.186 194 T HN 0.094 nan 8.240 nan 0.000 0.499 195 V N 1.163 120.636 119.914 -0.736 0.000 2.686 195 V HA 0.698 4.821 4.120 0.006 0.000 0.295 195 V C 0.765 176.239 176.094 -1.034 0.000 1.055 195 V CA 1.111 62.694 62.300 -1.194 0.000 1.050 195 V CB 0.969 31.886 31.823 -1.511 0.000 0.984 195 V HN 1.367 nan 8.190 nan 0.000 0.482 196 G N 3.324 111.438 108.800 -1.144 0.000 2.519 196 G HA2 0.291 4.255 3.960 0.006 0.000 0.292 196 G HA3 0.291 4.255 3.960 0.006 0.000 0.292 196 G C -1.724 173.036 174.900 -0.233 0.000 1.507 196 G CA -0.699 43.889 45.100 -0.853 0.000 0.806 196 G HN 0.684 nan 8.290 nan 0.000 0.523 197 H N 0.083 119.188 119.070 0.059 0.000 2.527 197 H HA 0.275 4.835 4.556 0.007 0.000 0.321 197 H C 1.367 176.855 175.328 0.266 0.000 1.087 197 H CA 0.255 56.481 56.048 0.296 0.000 1.337 197 H CB 1.369 31.336 29.762 0.343 0.000 1.440 197 H HN 0.817 nan 8.280 nan 0.000 0.490 198 H N 0.888 120.221 119.070 0.438 0.000 2.535 198 H HA 0.089 4.649 4.556 0.007 0.000 0.273 198 H C 0.395 176.054 175.328 0.551 0.000 0.983 198 H CA 0.555 56.888 56.048 0.475 0.000 1.238 198 H CB 0.479 30.446 29.762 0.341 0.000 1.412 198 H HN 0.284 nan 8.280 nan 0.000 0.562 199 S N -0.598 115.187 115.700 0.142 0.000 2.474 199 S HA 0.378 4.851 4.470 0.006 0.000 0.224 199 S C -3.051 171.539 174.600 -0.017 0.000 1.209 199 S CA -1.416 56.861 58.200 0.129 0.000 1.212 199 S CB 0.455 63.606 63.200 -0.082 0.000 1.137 199 S HN 0.061 nan 8.310 nan 0.000 0.446 200 P HA 0.162 nan 4.420 nan 0.000 0.271 200 P C 0.815 177.974 177.300 -0.236 0.000 1.216 200 P CA -0.589 62.389 63.100 -0.203 0.000 0.776 200 P CB 0.801 32.401 31.700 -0.167 0.000 0.881 201 L N 3.555 124.592 121.223 -0.309 0.000 2.068 201 L HA 0.250 4.594 4.340 0.006 0.000 0.204 201 L C 0.167 176.588 176.870 -0.749 0.000 1.076 201 L CA 1.789 56.297 54.840 -0.554 0.000 0.753 201 L CB -0.464 41.221 42.059 -0.624 0.000 0.910 201 L HN 0.154 nan 8.230 nan 0.000 0.439 202 F N -0.647 119.189 119.950 -0.190 0.000 2.575 202 F HA 0.410 4.940 4.527 0.006 0.000 0.330 202 F C 1.624 177.328 175.800 -0.159 0.000 1.056 202 F CA -0.708 57.199 58.000 -0.155 0.000 0.964 202 F CB 0.980 39.919 39.000 -0.102 0.000 1.258 202 F HN -0.105 nan 8.300 nan 0.000 0.484 203 R N 1.351 121.916 120.500 0.109 0.000 2.083 203 R HA 0.206 4.550 4.340 0.006 0.000 0.237 203 R C 0.372 176.637 176.300 -0.058 0.000 1.137 203 R CA 0.865 56.945 56.100 -0.033 0.000 0.951 203 R CB -0.925 29.358 30.300 -0.027 0.000 0.851 203 R HN 0.928 nan 8.270 nan 0.000 0.434 204 G N 1.780 110.570 108.800 -0.017 0.000 3.445 204 G HA2 -0.215 3.749 3.960 0.006 0.000 0.680 204 G HA3 -0.215 3.749 3.960 0.006 0.000 0.680 204 G C -1.023 173.835 174.900 -0.070 0.000 0.972 204 G CA -0.237 44.834 45.100 -0.048 0.000 0.798 204 G HN 0.535 nan 8.290 nan 0.000 0.461 205 N N 1.244 119.909 118.700 -0.059 0.000 2.736 205 N HA 0.213 4.957 4.740 0.006 0.000 0.307 205 N C 0.710 176.187 175.510 -0.056 0.000 1.212 205 N CA 0.777 53.793 53.050 -0.057 0.000 1.158 205 N CB 0.207 38.666 38.487 -0.047 0.000 1.460 205 N HN 0.432 nan 8.380 nan 0.000 0.514 206 S N 0.355 116.010 115.700 -0.074 0.000 2.775 206 S HA 0.026 4.500 4.470 0.006 0.000 0.227 206 S C -1.177 173.367 174.600 -0.093 0.000 0.845 206 S CA -0.325 57.830 58.200 -0.074 0.000 1.407 206 S CB 0.485 63.642 63.200 -0.072 0.000 1.259 206 S HN 0.509 nan 8.310 nan 0.000 0.612 207 D N 0.582 120.920 120.400 -0.103 0.000 2.192 207 D HA 0.283 4.927 4.640 0.006 0.000 0.200 207 D C 0.665 176.891 176.300 -0.124 0.000 1.281 207 D CA 0.391 54.325 54.000 -0.110 0.000 0.895 207 D CB 1.002 41.728 40.800 -0.124 0.000 1.643 207 D HN 0.128 nan 8.370 nan 0.000 0.510 208 A N 2.502 125.255 122.820 -0.112 0.000 1.892 208 A HA -0.106 4.218 4.320 0.006 0.000 0.218 208 A C 1.333 178.812 177.584 -0.175 0.000 1.188 208 A CA 1.535 53.495 52.037 -0.128 0.000 0.631 208 A CB -0.021 18.920 19.000 -0.098 0.000 0.822 208 A HN 0.374 nan 8.150 nan 0.000 0.447 209 S N -0.733 114.875 115.700 -0.153 0.000 2.562 209 S HA 0.495 4.969 4.470 0.006 0.000 0.275 209 S C 0.257 174.733 174.600 -0.207 0.000 1.281 209 S CA 0.540 58.634 58.200 -0.176 0.000 1.045 209 S CB -0.143 62.998 63.200 -0.099 0.000 0.962 209 S HN 2.167 nan 8.310 nan 0.000 0.503 213 F N 0.676 120.318 119.950 -0.514 0.000 2.780 213 F HA 0.434 4.965 4.527 0.006 0.000 0.299 213 F C 0.787 176.395 175.800 -0.321 0.000 1.146 213 F CA 0.353 57.951 58.000 -0.670 0.000 1.428 213 F CB 0.319 38.963 39.000 -0.593 0.000 1.115 213 F HN -0.094 nan 8.300 nan 0.000 0.583 214 S N 1.199 116.775 115.700 -0.206 0.000 3.149 214 S HA 0.198 4.672 4.470 0.006 0.000 0.228 214 S C -0.258 173.669 174.600 -1.122 0.000 1.393 214 S CA -0.488 57.480 58.200 -0.386 0.000 1.224 214 S CB -1.306 61.874 63.200 -0.034 0.000 1.112 214 S HN 0.530 nan 8.310 nan 0.000 0.502 215 N N -1.356 116.574 118.700 -1.283 0.000 2.405 215 N HA 0.607 5.351 4.740 0.006 0.000 0.274 215 N C 0.501 175.628 175.510 -0.639 0.000 1.170 215 N CA -0.668 51.756 53.050 -1.044 0.000 0.848 215 N CB 0.684 38.910 38.487 -0.436 0.000 1.629 215 N HN -0.103 nan 8.380 nan 0.000 0.481 216 A N 0.824 123.478 122.820 -0.276 0.000 1.903 216 A HA -0.304 4.020 4.320 0.006 0.000 0.219 216 A C 1.686 179.210 177.584 -0.100 0.000 1.191 216 A CA 2.431 54.465 52.037 -0.005 0.000 0.638 216 A CB -1.302 17.635 19.000 -0.104 0.000 0.823 216 A HN 0.948 nan 8.150 nan 0.000 0.451 217 D N -2.200 118.025 120.400 -0.292 0.000 2.116 217 D HA -0.248 4.396 4.640 0.006 0.000 0.193 217 D C 1.761 178.127 176.300 0.110 0.000 0.998 217 D CA 1.891 55.812 54.000 -0.131 0.000 0.836 217 D CB -0.283 40.465 40.800 -0.086 0.000 0.951 217 D HN 0.554 nan 8.370 nan 0.000 0.449 218 Y N 0.504 120.811 120.300 0.012 0.000 2.163 218 Y HA -0.081 4.473 4.550 0.007 0.000 0.288 218 Y C 2.209 178.192 175.900 0.139 0.000 1.136 218 Y CA 1.787 59.937 58.100 0.084 0.000 1.147 218 Y CB -0.658 37.839 38.460 0.062 0.000 0.987 218 Y HN 0.065 nan 8.280 nan 0.000 0.509 219 A N -0.529 122.440 122.820 0.249 0.000 1.892 219 A HA -0.212 4.112 4.320 0.006 0.000 0.218 219 A C 2.320 179.994 177.584 0.150 0.000 1.188 219 A CA 2.351 54.544 52.037 0.260 0.000 0.631 219 A CB -1.394 17.824 19.000 0.364 0.000 0.822 219 A HN 0.340 nan 8.150 nan 0.000 0.447 220 V N -0.190 119.807 119.914 0.138 0.000 2.295 220 V HA -0.214 3.909 4.120 0.006 0.000 0.246 220 V C 2.780 178.913 176.094 0.066 0.000 1.049 220 V CA 2.330 64.706 62.300 0.127 0.000 1.024 220 V CB -0.873 31.087 31.823 0.228 0.000 0.648 220 V HN 0.567 nan 8.190 nan 0.000 0.447 221 S N -1.201 114.522 115.700 0.039 0.000 2.382 221 S HA -0.217 4.256 4.470 0.006 0.000 0.228 221 S C 1.881 176.437 174.600 -0.073 0.000 1.027 221 S CA 1.704 59.890 58.200 -0.024 0.000 0.991 221 S CB -0.446 62.734 63.200 -0.034 0.000 0.823 221 S HN 0.647 nan 8.310 nan 0.000 0.469 222 Y N 2.055 122.161 120.300 -0.324 0.000 2.163 222 Y HA -0.056 4.498 4.550 0.007 0.000 0.288 222 Y C 2.263 178.082 175.900 -0.135 0.000 1.136 222 Y CA 1.158 59.080 58.100 -0.297 0.000 1.147 222 Y CB -0.400 37.857 38.460 -0.338 0.000 0.987 222 Y HN 0.118 nan 8.280 nan 0.000 0.509 223 M N -0.442 119.107 119.600 -0.085 0.000 2.117 223 M HA -0.223 4.260 4.480 0.006 0.000 0.262 223 M C 2.281 178.500 176.300 -0.135 0.000 1.065 223 M CA 1.529 56.748 55.300 -0.135 0.000 1.114 223 M CB -1.338 31.234 32.600 -0.046 0.000 1.361 223 M HN 0.340 nan 8.290 nan 0.000 0.408 224 L N -1.072 120.101 121.223 -0.082 0.000 2.046 224 L HA -0.214 4.130 4.340 0.006 0.000 0.208 224 L C 2.829 179.641 176.870 -0.096 0.000 1.077 224 L CA 1.024 55.824 54.840 -0.067 0.000 0.747 224 L CB -0.743 41.294 42.059 -0.035 0.000 0.896 224 L HN 0.283 nan 8.230 nan 0.000 0.432 225 R N 0.396 120.821 120.500 -0.126 0.000 2.081 225 R HA -0.139 4.205 4.340 0.006 0.000 0.235 225 R C 1.989 178.177 176.300 -0.186 0.000 1.131 225 R CA 1.371 57.390 56.100 -0.135 0.000 0.960 225 R CB -0.498 29.725 30.300 -0.128 0.000 0.856 225 R HN 0.222 nan 8.270 nan 0.000 0.436 226 L N -0.229 120.816 121.223 -0.296 0.000 2.622 226 L HA 0.051 4.395 4.340 0.006 0.000 0.233 226 L C 1.367 178.139 176.870 -0.164 0.000 1.156 226 L CA 1.623 56.294 54.840 -0.281 0.000 0.866 226 L CB -0.424 41.394 42.059 -0.400 0.000 0.980 226 L HN 0.569 nan 8.230 nan 0.000 0.448 227 G N -2.055 106.669 108.800 -0.127 0.000 2.184 227 G HA2 -0.153 3.811 3.960 0.006 0.000 0.206 227 G HA3 -0.153 3.811 3.960 0.006 0.000 0.206 227 G C 0.488 175.345 174.900 -0.072 0.000 0.995 227 G CA -0.089 44.958 45.100 -0.087 0.000 0.651 227 G HN 0.629 nan 8.290 nan 0.000 0.511 228 A N 1.003 123.777 122.820 -0.076 0.000 2.409 228 A HA 0.688 5.012 4.320 0.006 0.000 0.267 228 A C -1.759 175.805 177.584 -0.033 0.000 1.127 228 A CA -0.921 51.085 52.037 -0.051 0.000 0.795 228 A CB 0.238 19.207 19.000 -0.051 0.000 1.061 228 A HN 0.138 nan 8.150 nan 0.000 0.502 229 P HA 0.232 nan 4.420 nan 0.000 0.271 229 P C 0.875 178.178 177.300 0.006 0.000 1.220 229 P CA 0.334 63.428 63.100 -0.010 0.000 0.768 229 P CB 1.168 32.864 31.700 -0.007 0.000 0.848 230 A N 4.352 127.175 122.820 0.006 0.000 1.948 230 A HA -0.255 4.069 4.320 0.006 0.000 0.220 230 A C 1.632 179.236 177.584 0.034 0.000 1.177 230 A CA 2.197 54.245 52.037 0.018 0.000 0.636 230 A CB -1.446 17.560 19.000 0.011 0.000 0.815 230 A HN 0.715 nan 8.150 nan 0.000 0.449 231 N N -0.952 117.764 118.700 0.026 0.000 2.571 231 N HA -0.054 4.690 4.740 0.006 0.000 0.189 231 N C 0.842 176.382 175.510 0.051 0.000 1.154 231 N CA 1.250 54.318 53.050 0.031 0.000 0.907 231 N CB -0.160 38.336 38.487 0.014 0.000 0.977 231 N HN 0.564 nan 8.380 nan 0.000 0.449 232 K N -0.677 119.760 120.400 0.061 0.000 2.440 232 K HA 0.282 4.606 4.320 0.006 0.000 0.207 232 K C -0.253 176.422 176.600 0.124 0.000 1.112 232 K CA -0.236 56.111 56.287 0.100 0.000 1.036 232 K CB 0.803 33.350 32.500 0.077 0.000 0.935 232 K HN 0.140 nan 8.250 nan 0.000 0.564 233 L N 2.115 123.391 121.223 0.090 0.000 2.305 233 L HA 0.287 4.631 4.340 0.006 0.000 0.281 233 L C -0.667 176.266 176.870 0.105 0.000 1.085 233 L CA -0.602 54.294 54.840 0.094 0.000 0.813 233 L CB 1.511 43.609 42.059 0.065 0.000 1.157 233 L HN -0.219 nan 8.230 nan 0.000 0.436 234 V N 5.203 125.194 119.914 0.130 0.000 2.531 234 V HA 0.330 4.453 4.120 0.006 0.000 0.301 234 V C -0.009 176.167 176.094 0.137 0.000 1.034 234 V CA -0.471 61.898 62.300 0.115 0.000 0.865 234 V CB 1.933 33.821 31.823 0.109 0.000 0.995 234 V HN 0.737 nan 8.190 nan 0.000 0.424 235 M N 3.717 123.394 119.600 0.129 0.000 2.146 235 M HA 0.563 5.047 4.480 0.006 0.000 0.357 235 M C 0.628 177.037 176.300 0.183 0.000 1.261 235 M CA -0.139 55.248 55.300 0.146 0.000 1.106 235 M CB 0.855 33.541 32.600 0.143 0.000 1.612 235 M HN 0.813 nan 8.290 nan 0.000 0.470 236 G N 5.951 114.886 108.800 0.224 0.000 2.390 236 G HA2 0.541 4.505 3.960 0.006 0.000 0.270 236 G HA3 0.541 4.505 3.960 0.006 0.000 0.270 236 G C -0.779 174.361 174.900 0.400 0.000 1.211 236 G CA -0.584 44.740 45.100 0.372 0.000 0.842 236 G HN 0.776 nan 8.290 nan 0.000 0.519 237 I N 4.124 124.899 120.570 0.342 0.000 2.436 237 I HA 0.310 4.484 4.170 0.006 0.000 0.289 237 I C -2.102 174.082 176.117 0.112 0.000 1.010 237 I CA -2.312 59.111 61.300 0.205 0.000 1.098 237 I CB 3.158 41.226 38.000 0.114 0.000 1.266 237 I HN 0.323 nan 8.210 nan 0.000 0.434 238 P HA 0.164 nan 4.420 nan 0.000 0.284 238 P C -0.089 177.131 177.300 -0.133 0.000 1.253 238 P CA -0.231 62.711 63.100 -0.263 0.000 0.800 238 P CB 1.967 33.303 31.700 -0.606 0.000 0.961 239 T N 1.809 116.377 114.554 0.023 0.000 3.054 239 T HA 0.274 4.628 4.350 0.006 0.000 0.255 239 T C 0.247 175.048 174.700 0.169 0.000 1.035 239 T CA -0.043 62.101 62.100 0.074 0.000 0.941 239 T CB -0.521 68.425 68.868 0.130 0.000 1.026 239 T HN 0.420 nan 8.240 nan 0.000 0.533 240 F N -0.704 119.295 119.950 0.082 0.000 2.631 240 F HA 0.899 5.430 4.527 0.006 0.000 0.350 240 F C 0.225 176.091 175.800 0.110 0.000 1.080 240 F CA -1.696 56.338 58.000 0.057 0.000 1.026 240 F CB 0.546 39.551 39.000 0.009 0.000 1.347 240 F HN -0.128 nan 8.300 nan 0.000 0.501 241 G N 0.052 108.940 108.800 0.146 0.000 2.630 241 G HA2 0.658 4.621 3.960 0.006 0.000 0.296 241 G HA3 0.658 4.621 3.960 0.006 0.000 0.296 241 G C -1.948 172.931 174.900 -0.035 0.000 1.285 241 G CA -1.355 43.777 45.100 0.054 0.000 0.958 241 G HN 0.735 nan 8.290 nan 0.000 0.479 242 R N -0.149 120.243 120.500 -0.181 0.000 2.494 242 R HA 0.578 4.921 4.340 0.006 0.000 0.305 242 R C 0.050 176.133 176.300 -0.362 0.000 0.959 242 R CA -0.368 55.543 56.100 -0.315 0.000 0.864 242 R CB 1.740 31.773 30.300 -0.446 0.000 1.159 242 R HN 0.716 nan 8.270 nan 0.000 0.446 243 S N 2.155 117.574 115.700 -0.469 0.000 2.638 243 S HA 0.719 5.193 4.470 0.006 0.000 0.298 243 S C -0.746 173.488 174.600 -0.610 0.000 1.111 243 S CA -0.639 57.329 58.200 -0.386 0.000 1.027 243 S CB 1.213 64.265 63.200 -0.246 0.000 1.064 243 S HN 0.313 nan 8.310 nan 0.000 0.525 244 F N -0.448 119.606 119.950 0.173 0.000 2.601 244 F HA 0.448 4.979 4.527 0.005 0.000 0.309 244 F C 0.079 175.969 175.800 0.149 0.000 1.089 244 F CA -0.693 57.395 58.000 0.146 0.000 0.940 244 F CB 2.289 41.370 39.000 0.134 0.000 1.273 244 F HN 0.529 nan 8.300 nan 0.000 0.450 245 T N 4.219 118.948 114.554 0.292 0.000 2.738 245 T HA 0.470 4.824 4.350 0.006 0.000 0.298 245 T C 0.126 174.920 174.700 0.158 0.000 0.962 245 T CA -0.481 61.738 62.100 0.198 0.000 0.972 245 T CB 0.025 68.974 68.868 0.135 0.000 0.928 245 T HN 0.301 nan 8.240 nan 0.000 0.474 246 L N 2.333 123.651 121.223 0.158 0.000 2.514 246 L HA 0.196 4.540 4.340 0.006 0.000 0.280 246 L C 1.448 178.349 176.870 0.052 0.000 1.223 246 L CA -0.316 54.575 54.840 0.086 0.000 0.864 246 L CB 0.272 42.400 42.059 0.116 0.000 1.118 246 L HN 0.732 nan 8.230 nan 0.000 0.494 247 A N 1.892 124.718 122.820 0.010 0.000 2.308 247 A HA 0.280 4.604 4.320 0.006 0.000 0.217 247 A C 0.658 178.246 177.584 0.007 0.000 1.216 247 A CA 0.624 52.665 52.037 0.007 0.000 0.864 247 A CB -0.019 18.973 19.000 -0.015 0.000 0.902 247 A HN 0.751 nan 8.150 nan 0.000 0.499 248 S N -1.996 113.711 115.700 0.012 0.000 2.643 248 S HA 0.344 4.818 4.470 0.006 0.000 0.270 248 S C 0.453 175.074 174.600 0.035 0.000 1.166 248 S CA 0.383 58.592 58.200 0.016 0.000 0.815 248 S CB 0.551 63.749 63.200 -0.003 0.000 1.139 248 S HN 0.704 nan 8.310 nan 0.000 0.472 249 S N -0.471 115.251 115.700 0.037 0.000 2.660 249 S HA 0.180 4.654 4.470 0.006 0.000 0.223 249 S C 0.378 175.013 174.600 0.058 0.000 0.963 249 S CA -0.053 58.180 58.200 0.054 0.000 0.932 249 S CB -0.656 62.571 63.200 0.046 0.000 0.775 249 S HN 0.675 nan 8.310 nan 0.000 0.531 250 K N 1.352 121.774 120.400 0.036 0.000 2.297 250 K HA 0.236 4.560 4.320 0.006 0.000 0.286 250 K C 0.775 177.403 176.600 0.047 0.000 1.053 250 K CA 0.016 56.319 56.287 0.027 0.000 0.940 250 K CB 0.793 33.285 32.500 -0.012 0.000 1.019 250 K HN 0.146 nan 8.250 nan 0.000 0.475 251 T N 1.756 116.370 114.554 0.101 0.000 2.971 251 T HA -0.003 4.351 4.350 0.006 0.000 0.252 251 T C 0.210 175.047 174.700 0.229 0.000 1.022 251 T CA -0.018 62.215 62.100 0.221 0.000 0.980 251 T CB 0.088 69.140 68.868 0.306 0.000 1.044 251 T HN 0.785 nan 8.240 nan 0.000 0.501 252 D N 0.999 121.463 120.400 0.108 0.000 2.398 252 D HA 0.277 4.921 4.640 0.006 0.000 0.247 252 D C 0.770 177.074 176.300 0.007 0.000 1.227 252 D CA -0.343 53.721 54.000 0.105 0.000 0.980 252 D CB 0.212 41.053 40.800 0.069 0.000 1.106 252 D HN 0.244 nan 8.370 nan 0.000 0.493 253 G N -2.273 106.560 108.800 0.055 0.000 2.224 253 G HA2 0.311 4.275 3.960 0.006 0.000 0.239 253 G HA3 0.311 4.275 3.960 0.006 0.000 0.239 253 G C 1.135 175.956 174.900 -0.132 0.000 1.240 253 G CA 0.170 45.245 45.100 -0.042 0.000 0.896 253 G HN 1.115 nan 8.290 nan 0.000 0.496 254 G N 0.803 109.466 108.800 -0.228 0.000 2.195 254 G HA2 0.128 4.092 3.960 0.006 0.000 0.246 254 G HA3 0.128 4.092 3.960 0.006 0.000 0.246 254 G C 0.848 175.612 174.900 -0.226 0.000 0.984 254 G CA 0.695 45.669 45.100 -0.210 0.000 0.633 254 G HN 2.109 nan 8.290 nan 0.000 0.525 255 A N 1.027 123.689 122.820 -0.264 0.000 2.561 255 A HA 0.534 4.858 4.320 0.006 0.000 0.234 255 A C -1.348 176.081 177.584 -0.259 0.000 1.055 255 A CA 0.167 52.063 52.037 -0.234 0.000 0.756 255 A CB -0.018 18.836 19.000 -0.244 0.000 0.986 255 A HN 0.248 nan 8.150 nan 0.000 0.505 256 P HA 0.244 nan 4.420 nan 0.000 0.271 256 P C -0.644 176.562 177.300 -0.156 0.000 1.216 256 P CA 0.062 63.072 63.100 -0.151 0.000 0.776 256 P CB 0.452 32.098 31.700 -0.090 0.000 0.881 257 I N 2.143 122.618 120.570 -0.159 0.000 2.474 257 I HA 0.136 4.310 4.170 0.006 0.000 0.294 257 I C 1.285 177.373 176.117 -0.047 0.000 1.005 257 I CA -0.255 60.972 61.300 -0.121 0.000 1.113 257 I CB 1.736 39.603 38.000 -0.222 0.000 1.289 257 I HN 0.372 nan 8.210 nan 0.000 0.436 258 S N 3.192 118.897 115.700 0.008 0.000 2.492 258 S HA 0.496 4.970 4.470 0.006 0.000 0.218 258 S C 0.672 175.301 174.600 0.048 0.000 1.016 258 S CA 0.320 58.534 58.200 0.023 0.000 0.916 258 S CB 0.783 64.003 63.200 0.032 0.000 0.791 258 S HN 0.950 nan 8.310 nan 0.000 0.513 259 G N 0.636 109.489 108.800 0.088 0.000 2.315 259 G HA2 0.448 4.412 3.960 0.006 0.000 0.294 259 G HA3 0.448 4.412 3.960 0.006 0.000 0.294 259 G C -3.615 171.396 174.900 0.185 0.000 1.300 259 G CA -0.945 44.224 45.100 0.115 0.000 0.843 259 G HN 0.057 nan 8.290 nan 0.000 0.527 260 P HA 0.382 nan 4.420 nan 0.000 0.270 260 P C 0.745 178.080 177.300 0.058 0.000 1.223 260 P CA 0.491 63.641 63.100 0.083 0.000 0.785 260 P CB 0.630 32.340 31.700 0.016 0.000 0.923 261 G N 1.324 110.119 108.800 -0.009 0.000 2.606 261 G HA2 0.392 4.356 3.960 0.006 0.000 0.252 261 G HA3 0.392 4.356 3.960 0.006 0.000 0.252 261 G C 0.147 175.050 174.900 0.004 0.000 1.206 261 G CA -0.733 44.377 45.100 0.017 0.000 0.861 261 G HN 0.639 nan 8.290 nan 0.000 0.561 262 I N -0.695 119.894 120.570 0.032 0.000 2.754 262 I HA 0.293 4.466 4.170 0.006 0.000 0.285 262 I C -2.193 173.929 176.117 0.007 0.000 1.166 262 I CA -1.522 59.795 61.300 0.029 0.000 1.417 262 I CB 0.418 38.449 38.000 0.052 0.000 1.382 262 I HN 0.157 nan 8.210 nan 0.000 0.588 263 P HA 0.190 nan 4.420 nan 0.000 0.271 263 P C -0.089 177.218 177.300 0.012 0.000 1.244 263 P CA -0.200 62.900 63.100 -0.000 0.000 0.793 263 P CB 0.437 32.141 31.700 0.007 0.000 0.984 264 G N -0.080 108.730 108.800 0.016 0.000 2.462 264 G HA2 0.183 4.147 3.960 0.006 0.000 0.319 264 G HA3 0.183 4.147 3.960 0.006 0.000 0.319 264 G C 0.708 175.634 174.900 0.042 0.000 1.171 264 G CA -0.504 44.623 45.100 0.045 0.000 0.920 264 G HN 0.393 nan 8.290 nan 0.000 0.499 265 R N 0.212 120.725 120.500 0.021 0.000 2.096 265 R HA -0.110 4.234 4.340 0.006 0.000 0.240 265 R C 1.661 177.802 176.300 -0.266 0.000 1.139 265 R CA 1.781 57.766 56.100 -0.191 0.000 0.952 265 R CB -0.220 29.838 30.300 -0.404 0.000 0.854 265 R HN 0.591 nan 8.270 nan 0.000 0.436 266 F N -1.685 118.336 119.950 0.119 0.000 2.437 266 F HA 0.129 4.660 4.527 0.008 0.000 0.288 266 F C 2.518 178.392 175.800 0.123 0.000 1.085 266 F CA 0.499 58.586 58.000 0.144 0.000 1.430 266 F CB -0.564 38.566 39.000 0.218 0.000 1.120 266 F HN -0.093 nan 8.300 nan 0.000 0.556 267 T N -0.447 114.270 114.554 0.271 0.000 2.857 267 T HA -0.098 4.256 4.350 0.006 0.000 0.266 267 T C 0.793 175.561 174.700 0.114 0.000 1.048 267 T CA 0.823 63.015 62.100 0.154 0.000 1.139 267 T CB -0.272 68.628 68.868 0.054 0.000 0.874 267 T HN 0.100 nan 8.240 nan 0.000 0.455 268 K N 1.478 121.926 120.400 0.080 0.000 3.148 268 K HA -0.170 4.154 4.320 0.006 0.000 0.267 268 K C -0.290 176.328 176.600 0.030 0.000 0.996 268 K CA 0.411 56.728 56.287 0.051 0.000 0.737 268 K CB -1.102 31.437 32.500 0.065 0.000 1.308 268 K HN 0.501 nan 8.250 nan 0.000 0.470 269 E N 1.343 121.548 120.200 0.007 0.000 2.287 269 E HA 0.108 4.462 4.350 0.006 0.000 0.274 269 E C -0.880 175.695 176.600 -0.041 0.000 0.896 269 E CA -0.855 55.533 56.400 -0.020 0.000 0.788 269 E CB 1.096 30.775 29.700 -0.034 0.000 1.244 269 E HN 0.095 nan 8.360 nan 0.000 0.408 270 K N 1.877 122.256 120.400 -0.036 0.000 2.472 270 K HA 0.194 4.518 4.320 0.006 0.000 0.280 270 K C 0.810 177.363 176.600 -0.077 0.000 1.028 270 K CA 0.736 56.998 56.287 -0.041 0.000 1.045 270 K CB 0.516 33.005 32.500 -0.019 0.000 0.902 270 K HN 0.845 nan 8.250 nan 0.000 0.478 271 G N 2.399 111.133 108.800 -0.110 0.000 2.175 271 G HA2 -0.252 3.712 3.960 0.006 0.000 0.244 271 G HA3 -0.252 3.712 3.960 0.006 0.000 0.244 271 G C 0.027 174.801 174.900 -0.209 0.000 0.982 271 G CA -0.165 44.819 45.100 -0.193 0.000 0.641 271 G HN 0.595 nan 8.290 nan 0.000 0.527 272 I N 0.253 120.733 120.570 -0.149 0.000 2.730 272 I HA 0.723 4.897 4.170 0.006 0.000 0.298 272 I C -0.234 175.823 176.117 -0.098 0.000 1.089 272 I CA -1.125 60.104 61.300 -0.118 0.000 1.041 272 I CB 2.209 40.123 38.000 -0.142 0.000 1.235 272 I HN -0.024 nan 8.210 nan 0.000 0.423 273 L N 3.814 124.993 121.223 -0.073 0.000 2.482 273 L HA 0.610 4.953 4.340 0.006 0.000 0.263 273 L C -0.238 176.567 176.870 -0.108 0.000 0.957 273 L CA -0.708 54.060 54.840 -0.118 0.000 0.836 273 L CB 2.105 44.047 42.059 -0.195 0.000 1.324 273 L HN 0.691 nan 8.230 nan 0.000 0.406 274 A N 1.176 123.838 122.820 -0.264 0.000 2.386 274 A HA 0.114 4.438 4.320 0.006 0.000 0.248 274 A C 0.421 177.779 177.584 -0.378 0.000 1.082 274 A CA 0.159 51.946 52.037 -0.416 0.000 0.789 274 A CB 0.112 18.473 19.000 -1.065 0.000 1.025 274 A HN 0.774 nan 8.150 nan 0.000 0.490 275 Y N 1.905 122.028 120.300 -0.294 0.000 2.165 275 Y HA -0.333 4.221 4.550 0.007 0.000 0.286 275 Y C 1.989 177.767 175.900 -0.203 0.000 1.155 275 Y CA 2.835 60.835 58.100 -0.168 0.000 1.164 275 Y CB -0.697 37.748 38.460 -0.025 0.000 0.978 275 Y HN 0.834 nan 8.280 nan 0.000 0.513 276 Y N -0.899 119.227 120.300 -0.290 0.000 2.352 276 Y HA -0.037 4.517 4.550 0.006 0.000 0.292 276 Y C 1.899 177.539 175.900 -0.433 0.000 1.136 276 Y CA 1.171 58.982 58.100 -0.482 0.000 1.227 276 Y CB -1.258 36.746 38.460 -0.759 0.000 0.991 276 Y HN 0.172 nan 8.280 nan 0.000 0.545 277 E N 0.761 120.659 120.200 -0.504 0.000 2.152 277 E HA -0.071 4.283 4.350 0.006 0.000 0.192 277 E C 2.054 178.571 176.600 -0.138 0.000 0.983 277 E CA 1.222 57.514 56.400 -0.181 0.000 0.818 277 E CB -0.174 29.409 29.700 -0.196 0.000 0.758 277 E HN 0.573 nan 8.360 nan 0.000 0.467 278 I N 0.546 120.940 120.570 -0.295 0.000 2.394 278 I HA -0.262 3.912 4.170 0.006 0.000 0.251 278 I C 2.200 178.124 176.117 -0.321 0.000 1.136 278 I CA 0.420 61.520 61.300 -0.334 0.000 1.425 278 I CB -0.140 37.576 38.000 -0.473 0.000 1.079 278 I HN 0.231 nan 8.210 nan 0.000 0.425 279 c N 0.422 118.780 118.600 -0.404 0.000 2.422 279 c HA -0.169 4.405 4.570 0.006 0.000 0.279 279 c C 2.513 176.483 174.090 -0.200 0.000 1.305 279 c CA 1.165 57.291 56.329 -0.338 0.000 1.757 279 c CB -0.921 41.412 42.510 -0.296 0.000 1.962 279 c HN 0.549 nan 8.230 nan 0.000 0.499 280 D N -0.188 120.208 120.400 -0.007 0.000 2.103 280 D HA -0.133 4.511 4.640 0.006 0.000 0.199 280 D C 1.852 178.197 176.300 0.075 0.000 0.978 280 D CA 0.864 54.945 54.000 0.135 0.000 0.829 280 D CB -0.393 40.566 40.800 0.265 0.000 0.981 280 D HN 0.444 nan 8.370 nan 0.000 0.464 281 F N 0.400 120.295 119.950 -0.092 0.000 2.154 281 F HA -0.198 4.332 4.527 0.006 0.000 0.301 281 F C 1.808 177.512 175.800 -0.160 0.000 1.087 281 F CA 0.910 58.846 58.000 -0.108 0.000 1.274 281 F CB -0.144 38.769 39.000 -0.145 0.000 1.009 281 F HN 0.007 nan 8.300 nan 0.000 0.485 282 L N 0.319 121.468 121.223 -0.124 0.000 2.081 282 L HA -0.234 4.110 4.340 0.006 0.000 0.212 282 L C 0.933 177.627 176.870 -0.293 0.000 1.080 282 L CA 1.240 55.940 54.840 -0.234 0.000 0.754 282 L CB -1.382 40.504 42.059 -0.287 0.000 0.893 282 L HN 0.092 nan 8.230 nan 0.000 0.433 283 H N 0.399 119.387 119.070 -0.136 0.000 3.145 283 H HA 0.231 4.791 4.556 0.006 0.000 0.288 283 H C 1.461 176.684 175.328 -0.175 0.000 0.969 283 H CA 0.774 56.748 56.048 -0.125 0.000 1.444 283 H CB -0.270 29.440 29.762 -0.086 0.000 1.500 283 H HN 0.343 nan 8.280 nan 0.000 0.552 284 G N 2.046 110.827 108.800 -0.032 0.000 2.136 284 G HA2 -0.180 3.784 3.960 0.006 0.000 0.242 284 G HA3 -0.180 3.784 3.960 0.006 0.000 0.242 284 G C 0.356 175.162 174.900 -0.157 0.000 0.989 284 G CA 0.124 45.173 45.100 -0.085 0.000 0.682 284 G HN 0.918 nan 8.290 nan 0.000 0.522 285 A N -0.604 122.098 122.820 -0.196 0.000 2.311 285 A HA 0.886 5.210 4.320 0.006 0.000 0.334 285 A C 0.304 177.798 177.584 -0.151 0.000 1.139 285 A CA 0.314 52.221 52.037 -0.217 0.000 0.830 285 A CB 1.153 19.968 19.000 -0.307 0.000 1.234 285 A HN 0.693 nan 8.150 nan 0.000 0.483 286 T N 2.143 116.614 114.554 -0.139 0.000 2.743 286 T HA 0.495 4.849 4.350 0.006 0.000 0.292 286 T C 0.234 174.655 174.700 -0.465 0.000 0.972 286 T CA -0.067 61.886 62.100 -0.244 0.000 0.967 286 T CB 0.403 69.184 68.868 -0.146 0.000 0.926 286 T HN 0.817 nan 8.240 nan 0.000 0.459 287 T N 2.055 116.313 114.554 -0.494 0.000 2.806 287 T HA 0.507 4.861 4.350 0.006 0.000 0.290 287 T C -0.454 173.771 174.700 -0.792 0.000 0.966 287 T CA -0.853 60.949 62.100 -0.497 0.000 1.060 287 T CB 0.748 69.481 68.868 -0.226 0.000 0.927 287 T HN 0.551 nan 8.240 nan 0.000 0.485 288 H N 1.609 120.357 119.070 -0.538 0.000 2.907 288 H HA 0.703 5.262 4.556 0.006 0.000 0.361 288 H C -0.466 174.482 175.328 -0.633 0.000 1.194 288 H CA -1.014 54.629 56.048 -0.675 0.000 1.152 288 H CB 2.248 31.292 29.762 -1.196 0.000 1.867 288 H HN 0.647 nan 8.280 nan 0.000 0.561 289 R N 1.255 121.600 120.500 -0.257 0.000 2.508 289 R HA 0.232 4.576 4.340 0.006 0.000 0.283 289 R C -1.485 174.811 176.300 -0.007 0.000 1.120 289 R CA -0.633 55.368 56.100 -0.165 0.000 0.958 289 R CB 1.017 31.262 30.300 -0.091 0.000 1.215 289 R HN 0.216 nan 8.270 nan 0.000 0.427 290 F N 4.796 124.859 119.950 0.188 0.000 2.502 290 F HA 0.136 4.666 4.527 0.006 0.000 0.371 290 F C 1.825 177.665 175.800 0.067 0.000 1.083 290 F CA -0.327 57.760 58.000 0.144 0.000 1.174 290 F CB 0.854 39.925 39.000 0.118 0.000 1.096 290 F HN 0.568 nan 8.300 nan 0.000 0.545 291 R N 0.597 121.237 120.500 0.234 0.000 2.090 291 R HA -0.057 4.287 4.340 0.006 0.000 0.228 291 R C 1.025 177.391 176.300 0.110 0.000 1.110 291 R CA 1.375 57.554 56.100 0.131 0.000 0.973 291 R CB -0.302 30.051 30.300 0.089 0.000 0.869 291 R HN 0.376 nan 8.270 nan 0.000 0.440 292 D N 1.208 121.670 120.400 0.103 0.000 2.097 292 D HA -0.144 4.500 4.640 0.006 0.000 0.197 292 D C 1.811 178.177 176.300 0.111 0.000 0.984 292 D CA 1.420 55.452 54.000 0.054 0.000 0.826 292 D CB -0.085 40.721 40.800 0.010 0.000 0.973 292 D HN 0.415 nan 8.370 nan 0.000 0.460 293 Q N -0.115 119.753 119.800 0.113 0.000 2.424 293 Q HA 0.077 4.420 4.340 0.006 0.000 0.204 293 Q C -0.068 175.983 176.000 0.085 0.000 0.933 293 Q CA 0.010 55.865 55.803 0.086 0.000 0.929 293 Q CB 0.255 28.982 28.738 -0.019 0.000 1.037 293 Q HN 0.208 nan 8.270 nan 0.000 0.511 294 Q N -0.678 119.198 119.800 0.127 0.000 2.468 294 Q HA -0.157 4.187 4.340 0.006 0.000 0.289 294 Q C -0.970 175.016 176.000 -0.025 0.000 1.299 294 Q CA 0.582 56.430 55.803 0.074 0.000 0.838 294 Q CB -2.395 26.411 28.738 0.113 0.000 1.195 294 Q HN 0.285 nan 8.270 nan 0.000 0.456 295 V N -3.995 115.898 119.914 -0.036 0.000 3.007 295 V HA 0.889 5.013 4.120 0.006 0.000 0.311 295 V C -2.608 173.421 176.094 -0.109 0.000 1.120 295 V CA -2.227 59.969 62.300 -0.174 0.000 0.980 295 V CB 2.479 33.970 31.823 -0.553 0.000 1.033 295 V HN -0.029 nan 8.190 nan 0.000 0.429 296 P HA 0.667 nan 4.420 nan 0.000 0.286 296 P C -1.982 175.175 177.300 -0.239 0.000 1.292 296 P CA -0.480 62.434 63.100 -0.309 0.000 0.842 296 P CB 1.859 33.260 31.700 -0.498 0.000 1.207 297 Y N -2.845 117.249 120.300 -0.342 0.000 2.609 297 Y HA 0.813 5.366 4.550 0.006 0.000 0.336 297 Y C -1.949 173.868 175.900 -0.137 0.000 1.129 297 Y CA -1.494 56.413 58.100 -0.321 0.000 1.040 297 Y CB 0.604 38.629 38.460 -0.726 0.000 1.310 297 Y HN 0.643 nan 8.280 nan 0.000 0.460 298 A N 1.147 123.933 122.820 -0.057 0.000 2.469 298 A HA 0.941 5.265 4.320 0.006 0.000 0.299 298 A C -1.195 176.416 177.584 0.045 0.000 1.098 298 A CA -0.764 51.268 52.037 -0.008 0.000 0.737 298 A CB 1.722 20.818 19.000 0.160 0.000 1.312 298 A HN 0.870 nan 8.150 nan 0.000 0.414 299 T N 0.949 115.599 114.554 0.159 0.000 2.912 299 T HA 0.693 5.046 4.350 0.006 0.000 0.299 299 T C -0.901 173.905 174.700 0.177 0.000 1.052 299 T CA -0.699 61.560 62.100 0.266 0.000 0.996 299 T CB 1.641 70.715 68.868 0.342 0.000 1.070 299 T HN 0.691 nan 8.240 nan 0.000 0.465 300 K N 1.402 121.921 120.400 0.197 0.000 2.589 300 K HA 0.497 4.821 4.320 0.006 0.000 0.253 300 K C 0.596 177.253 176.600 0.096 0.000 0.974 300 K CA 0.145 56.440 56.287 0.013 0.000 0.835 300 K CB 1.153 33.448 32.500 -0.342 0.000 1.272 300 K HN 0.944 nan 8.250 nan 0.000 0.444 301 G N 3.933 112.777 108.800 0.072 0.000 2.591 301 G HA2 -0.405 3.559 3.960 0.006 0.000 0.298 301 G HA3 -0.405 3.559 3.960 0.006 0.000 0.298 301 G C 0.142 175.124 174.900 0.137 0.000 1.195 301 G CA 0.731 45.884 45.100 0.088 0.000 0.989 301 G HN 0.857 nan 8.290 nan 0.000 0.551 302 N N 0.891 119.678 118.700 0.146 0.000 2.214 302 N HA 0.192 4.936 4.740 0.006 0.000 0.214 302 N C 0.218 175.865 175.510 0.228 0.000 1.132 302 N CA 0.395 53.545 53.050 0.167 0.000 0.856 302 N CB 0.500 39.061 38.487 0.122 0.000 1.020 302 N HN 0.557 nan 8.380 nan 0.000 0.509 303 Q N 0.351 120.317 119.800 0.275 0.000 2.271 303 Q HA 0.253 4.597 4.340 0.006 0.000 0.258 303 Q C -1.442 174.822 176.000 0.439 0.000 0.936 303 Q CA -0.201 55.802 55.803 0.333 0.000 0.909 303 Q CB 1.669 30.629 28.738 0.369 0.000 1.253 303 Q HN 0.441 nan 8.270 nan 0.000 0.440 304 W N 3.372 124.802 121.300 0.216 0.000 2.538 304 W HA 0.535 5.198 4.660 0.005 0.000 0.322 304 W C -1.388 175.232 176.519 0.169 0.000 1.028 304 W CA -0.550 56.944 57.345 0.249 0.000 1.228 304 W CB 1.162 30.775 29.460 0.255 0.000 1.356 304 W HN 0.270 nan 8.180 nan 0.000 0.452 305 V N 5.658 125.452 119.914 -0.199 0.000 2.487 305 V HA 0.729 4.852 4.120 0.006 0.000 0.298 305 V C -0.055 175.848 176.094 -0.319 0.000 1.028 305 V CA -0.985 61.163 62.300 -0.254 0.000 0.860 305 V CB 1.283 32.816 31.823 -0.484 0.000 0.991 305 V HN 0.651 nan 8.190 nan 0.000 0.427 306 A N 5.647 128.383 122.820 -0.140 0.000 2.249 306 A HA 0.870 5.194 4.320 0.006 0.000 0.314 306 A C -0.830 176.760 177.584 0.010 0.000 1.290 306 A CA -0.321 51.603 52.037 -0.189 0.000 0.893 306 A CB 0.315 19.222 19.000 -0.155 0.000 1.165 306 A HN 1.130 nan 8.150 nan 0.000 0.530 307 Y N -0.172 120.088 120.300 -0.068 0.000 2.896 307 Y HA 0.760 5.314 4.550 0.007 0.000 0.317 307 Y C -1.225 174.772 175.900 0.162 0.000 1.444 307 Y CA -1.631 56.507 58.100 0.063 0.000 1.084 307 Y CB 0.955 39.432 38.460 0.028 0.000 1.382 307 Y HN 0.418 nan 8.280 nan 0.000 0.471 308 D N 1.288 121.755 120.400 0.111 0.000 2.649 308 D HA 0.255 4.899 4.640 0.006 0.000 0.249 308 D C -1.462 174.870 176.300 0.054 0.000 1.112 308 D CA -0.269 53.705 54.000 -0.044 0.000 0.850 308 D CB 2.241 43.010 40.800 -0.051 0.000 1.399 308 D HN 0.702 nan 8.370 nan 0.000 0.503 309 D N 0.089 120.478 120.400 -0.019 0.000 2.588 309 D HA 0.100 4.743 4.640 0.006 0.000 0.268 309 D C 1.081 177.361 176.300 -0.034 0.000 1.176 309 D CA -0.411 53.637 54.000 0.081 0.000 1.080 309 D CB 0.761 41.686 40.800 0.208 0.000 1.186 309 D HN 0.130 nan 8.370 nan 0.000 0.619 310 Q N -0.745 119.056 119.800 0.002 0.000 2.096 310 Q HA -0.233 4.111 4.340 0.006 0.000 0.204 310 Q C 1.765 177.761 176.000 -0.006 0.000 0.982 310 Q CA 2.021 57.819 55.803 -0.009 0.000 0.850 310 Q CB -0.142 28.616 28.738 0.033 0.000 0.901 310 Q HN 0.753 nan 8.270 nan 0.000 0.422 311 E N 0.581 120.783 120.200 0.002 0.000 2.072 311 E HA -0.163 4.190 4.350 0.006 0.000 0.190 311 E C 2.020 178.608 176.600 -0.019 0.000 0.982 311 E CA 1.559 57.957 56.400 -0.003 0.000 0.803 311 E CB -0.131 29.571 29.700 0.002 0.000 0.755 311 E HN 0.246 nan 8.360 nan 0.000 0.453 312 S N -0.047 115.626 115.700 -0.044 0.000 2.402 312 S HA -0.088 4.386 4.470 0.006 0.000 0.229 312 S C 2.127 176.693 174.600 -0.056 0.000 1.021 312 S CA 1.007 59.168 58.200 -0.064 0.000 0.974 312 S CB -0.361 62.772 63.200 -0.111 0.000 0.800 312 S HN 0.182 nan 8.310 nan 0.000 0.484 313 V N 1.953 121.836 119.914 -0.051 0.000 2.453 313 V HA -0.064 4.059 4.120 0.006 0.000 0.247 313 V C 2.670 178.751 176.094 -0.021 0.000 1.048 313 V CA 1.805 64.080 62.300 -0.041 0.000 1.049 313 V CB -0.543 31.247 31.823 -0.055 0.000 0.672 313 V HN 0.505 nan 8.190 nan 0.000 0.457 314 K N -0.151 120.240 120.400 -0.014 0.000 2.097 314 K HA -0.158 4.166 4.320 0.006 0.000 0.205 314 K C 2.101 178.706 176.600 0.009 0.000 1.050 314 K CA 1.381 57.666 56.287 -0.003 0.000 0.938 314 K CB -0.294 32.209 32.500 0.004 0.000 0.718 314 K HN 0.472 nan 8.250 nan 0.000 0.442 315 N N 1.216 119.922 118.700 0.010 0.000 2.069 315 N HA -0.182 4.561 4.740 0.006 0.000 0.191 315 N C 1.581 177.113 175.510 0.037 0.000 1.031 315 N CA 1.379 54.449 53.050 0.032 0.000 0.852 315 N CB 0.114 38.614 38.487 0.021 0.000 1.018 315 N HN 0.135 nan 8.380 nan 0.000 0.423 316 K N 0.507 120.902 120.400 -0.008 0.000 2.063 316 K HA -0.082 4.241 4.320 0.006 0.000 0.208 316 K C 2.074 178.712 176.600 0.062 0.000 1.048 316 K CA 1.239 57.520 56.287 -0.010 0.000 0.928 316 K CB -0.108 32.369 32.500 -0.037 0.000 0.713 316 K HN 0.187 nan 8.250 nan 0.000 0.442 317 A N 1.472 124.308 122.820 0.025 0.000 1.930 317 A HA -0.160 4.164 4.320 0.006 0.000 0.217 317 A C 2.002 179.577 177.584 -0.015 0.000 1.175 317 A CA 1.207 53.241 52.037 -0.006 0.000 0.627 317 A CB -0.323 18.656 19.000 -0.034 0.000 0.815 317 A HN 0.201 nan 8.150 nan 0.000 0.443 318 R N -2.081 118.432 120.500 0.022 0.000 2.081 318 R HA -0.152 4.192 4.340 0.006 0.000 0.235 318 R C 2.175 178.510 176.300 0.057 0.000 1.131 318 R CA 1.658 57.773 56.100 0.025 0.000 0.960 318 R CB -0.629 29.703 30.300 0.053 0.000 0.856 318 R HN 0.700 nan 8.270 nan 0.000 0.436 319 Y N 1.895 122.189 120.300 -0.010 0.000 2.097 319 Y HA -0.263 4.292 4.550 0.007 0.000 0.282 319 Y C 2.199 178.094 175.900 -0.009 0.000 1.152 319 Y CA 1.700 59.801 58.100 0.003 0.000 1.136 319 Y CB -0.387 38.046 38.460 -0.045 0.000 0.975 319 Y HN 0.032 nan 8.280 nan 0.000 0.498 320 L N 0.315 121.609 121.223 0.119 0.000 2.081 320 L HA -0.279 4.065 4.340 0.006 0.000 0.212 320 L C 2.274 179.092 176.870 -0.086 0.000 1.080 320 L CA 2.000 56.855 54.840 0.024 0.000 0.754 320 L CB -0.400 41.687 42.059 0.046 0.000 0.893 320 L HN 0.242 nan 8.230 nan 0.000 0.433 321 K N -0.449 119.880 120.400 -0.118 0.000 2.103 321 K HA -0.080 4.244 4.320 0.006 0.000 0.204 321 K C 1.796 178.375 176.600 -0.036 0.000 1.052 321 K CA 1.195 57.417 56.287 -0.108 0.000 0.945 321 K CB -0.012 32.382 32.500 -0.176 0.000 0.722 321 K HN 0.387 nan 8.250 nan 0.000 0.443 322 N N 0.576 119.219 118.700 -0.095 0.000 2.331 322 N HA -0.082 4.661 4.740 0.006 0.000 0.180 322 N C 1.284 176.714 175.510 -0.134 0.000 1.019 322 N CA 0.820 53.812 53.050 -0.096 0.000 0.881 322 N CB 0.099 38.525 38.487 -0.101 0.000 0.972 322 N HN 0.072 nan 8.380 nan 0.000 0.435 323 R N 1.017 121.383 120.500 -0.225 0.000 2.313 323 R HA 0.130 4.474 4.340 0.006 0.000 0.199 323 R C -0.008 176.253 176.300 -0.065 0.000 0.958 323 R CA -0.010 55.980 56.100 -0.185 0.000 1.047 323 R CB -0.264 29.867 30.300 -0.281 0.000 0.955 323 R HN 0.358 nan 8.270 nan 0.000 0.481 324 Q N 0.668 120.460 119.800 -0.013 0.000 2.470 324 Q HA -0.154 4.190 4.340 0.006 0.000 0.294 324 Q C -0.614 175.436 176.000 0.083 0.000 1.356 324 Q CA 0.364 56.205 55.803 0.064 0.000 0.805 324 Q CB -1.808 26.951 28.738 0.034 0.000 1.157 324 Q HN 0.303 nan 8.270 nan 0.000 0.431 325 L N -1.168 120.114 121.223 0.098 0.000 2.469 325 L HA 0.406 4.750 4.340 0.006 0.000 0.253 325 L C 1.673 178.643 176.870 0.167 0.000 1.143 325 L CA 0.430 55.329 54.840 0.099 0.000 0.804 325 L CB 0.255 42.359 42.059 0.075 0.000 1.214 325 L HN 0.342 nan 8.230 nan 0.000 0.476 326 A N 0.418 123.309 122.820 0.119 0.000 1.930 326 A HA 0.301 4.624 4.320 0.006 0.000 0.217 326 A C 0.921 178.608 177.584 0.171 0.000 1.175 326 A CA 1.494 53.597 52.037 0.111 0.000 0.627 326 A CB -0.316 18.712 19.000 0.047 0.000 0.815 326 A HN 0.946 nan 8.150 nan 0.000 0.443 327 G N -3.001 105.870 108.800 0.117 0.000 2.356 327 G HA2 0.590 4.553 3.960 0.006 0.000 0.281 327 G HA3 0.590 4.553 3.960 0.006 0.000 0.281 327 G C -1.068 173.849 174.900 0.028 0.000 1.246 327 G CA 0.025 45.172 45.100 0.079 0.000 0.889 327 G HN 1.156 nan 8.290 nan 0.000 0.486 328 A N -0.478 122.349 122.820 0.012 0.000 2.384 328 A HA 0.866 5.190 4.320 0.006 0.000 0.312 328 A C -0.480 177.143 177.584 0.065 0.000 1.113 328 A CA -0.561 51.504 52.037 0.047 0.000 0.779 328 A CB 1.962 20.983 19.000 0.035 0.000 1.307 328 A HN 1.303 nan 8.150 nan 0.000 0.436 329 M N 2.301 121.989 119.600 0.145 0.000 2.326 329 M HA 0.575 5.059 4.480 0.006 0.000 0.306 329 M C -2.100 174.369 176.300 0.282 0.000 1.054 329 M CA -0.539 54.897 55.300 0.226 0.000 0.922 329 M CB 1.461 34.261 32.600 0.334 0.000 1.632 329 M HN 0.396 nan 8.290 nan 0.000 0.436 330 V N 5.553 125.633 119.914 0.277 0.000 2.417 330 V HA 0.364 4.488 4.120 0.006 0.000 0.291 330 V C -0.826 175.479 176.094 0.352 0.000 1.024 330 V CA -0.638 61.813 62.300 0.252 0.000 0.861 330 V CB 1.847 33.753 31.823 0.138 0.000 0.985 330 V HN 0.883 nan 8.190 nan 0.000 0.436 331 W N 6.671 128.071 121.300 0.165 0.000 2.342 331 W HA 0.588 5.252 4.660 0.006 0.000 0.310 331 W C 0.178 176.770 176.519 0.121 0.000 1.128 331 W CA -0.019 57.411 57.345 0.142 0.000 1.322 331 W CB 0.872 30.360 29.460 0.046 0.000 1.251 331 W HN 0.965 nan 8.180 nan 0.000 0.439 332 A N 5.502 127.882 122.820 -0.732 0.000 2.012 332 A HA -0.252 4.072 4.320 0.006 0.000 0.504 332 A C 0.097 177.555 177.584 -0.211 0.000 0.596 332 A CA 0.389 52.001 52.037 -0.709 0.000 0.413 332 A CB -1.360 17.094 19.000 -0.910 0.000 2.918 332 A HN 0.871 nan 8.150 nan 0.000 0.406 333 L N 1.236 122.395 121.223 -0.108 0.000 2.313 333 L HA -0.057 4.287 4.340 0.006 0.000 0.214 333 L C 2.076 179.051 176.870 0.176 0.000 1.119 333 L CA 1.685 56.604 54.840 0.132 0.000 0.809 333 L CB -0.276 41.852 42.059 0.114 0.000 0.933 333 L HN 0.995 nan 8.230 nan 0.000 0.449 334 D N -0.723 119.621 120.400 -0.093 0.000 2.355 334 D HA -0.113 4.530 4.640 0.006 0.000 0.218 334 D C 1.814 178.160 176.300 0.077 0.000 1.004 334 D CA 0.565 54.438 54.000 -0.212 0.000 0.880 334 D CB 0.009 40.535 40.800 -0.456 0.000 0.911 334 D HN 0.284 nan 8.370 nan 0.000 0.528 335 L N -0.551 120.714 121.223 0.070 0.000 2.590 335 L HA 0.203 4.547 4.340 0.006 0.000 0.227 335 L C 0.944 177.935 176.870 0.202 0.000 1.099 335 L CA -0.230 54.668 54.840 0.096 0.000 0.872 335 L CB 0.019 42.095 42.059 0.028 0.000 1.088 335 L HN 0.058 nan 8.230 nan 0.000 0.479 336 D N 0.351 120.934 120.400 0.305 0.000 2.411 336 D HA -0.030 4.614 4.640 0.006 0.000 0.251 336 D C -0.317 176.211 176.300 0.379 0.000 1.201 336 D CA -0.183 54.023 54.000 0.343 0.000 0.996 336 D CB 1.019 42.037 40.800 0.364 0.000 1.101 336 D HN -0.164 nan 8.370 nan 0.000 0.504 337 D N 0.595 121.159 120.400 0.273 0.000 2.551 337 D HA 0.013 4.657 4.640 0.006 0.000 0.223 337 D C 0.999 177.116 176.300 -0.306 0.000 1.144 337 D CA -0.307 53.703 54.000 0.018 0.000 1.025 337 D CB -0.914 39.940 40.800 0.090 0.000 1.085 337 D HN 0.311 nan 8.370 nan 0.000 0.506 338 F N 1.037 120.718 119.950 -0.450 0.000 2.234 338 F HA 0.052 4.583 4.527 0.006 0.000 0.299 338 F C 1.805 177.225 175.800 -0.633 0.000 1.087 338 F CA 0.499 57.882 58.000 -1.028 0.000 1.340 338 F CB -0.397 38.181 39.000 -0.703 0.000 1.031 338 F HN 0.063 nan 8.300 nan 0.000 0.500 339 R N 0.606 120.600 120.500 -0.844 0.000 2.161 339 R HA 0.188 4.532 4.340 0.006 0.000 0.213 339 R C 1.645 177.783 176.300 -0.269 0.000 1.055 339 R CA 0.685 56.513 56.100 -0.453 0.000 0.996 339 R CB -0.590 29.415 30.300 -0.492 0.000 0.901 339 R HN 0.548 nan 8.270 nan 0.000 0.456 340 G N 1.081 109.730 108.800 -0.252 0.000 2.176 340 G HA2 -0.275 3.689 3.960 0.006 0.000 0.252 340 G HA3 -0.275 3.689 3.960 0.006 0.000 0.252 340 G C 0.608 175.457 174.900 -0.086 0.000 1.024 340 G CA 0.804 45.836 45.100 -0.113 0.000 0.755 340 G HN 0.477 nan 8.290 nan 0.000 0.507 341 T N -3.970 110.518 114.554 -0.110 0.000 3.040 341 T HA 0.490 4.844 4.350 0.006 0.000 0.266 341 T C 1.536 176.081 174.700 -0.257 0.000 1.005 341 T CA 0.632 62.618 62.100 -0.190 0.000 0.906 341 T CB 0.011 68.701 68.868 -0.297 0.000 1.082 341 T HN 0.147 nan 8.240 nan 0.000 0.531 342 F N 1.118 120.969 119.950 -0.164 0.000 2.500 342 F HA 0.358 4.889 4.527 0.006 0.000 0.285 342 F C 1.398 177.156 175.800 -0.069 0.000 1.088 342 F CA -0.730 57.204 58.000 -0.109 0.000 1.432 342 F CB 0.225 39.154 39.000 -0.119 0.000 1.131 342 F HN 0.159 nan 8.300 nan 0.000 0.582 343 c N 1.679 120.345 118.600 0.111 0.000 2.560 343 c HA 0.605 5.179 4.570 0.006 0.000 0.506 343 c C 1.549 175.669 174.090 0.050 0.000 1.116 343 c CA -0.448 55.907 56.329 0.044 0.000 1.425 343 c CB -1.630 40.911 42.510 0.052 0.000 1.543 343 c HN 0.840 nan 8.230 nan 0.000 0.586 344 G N 2.328 111.155 108.800 0.045 0.000 2.692 344 G HA2 -0.322 3.642 3.960 0.006 0.000 0.339 344 G HA3 -0.322 3.642 3.960 0.006 0.000 0.339 344 G C 0.322 175.239 174.900 0.029 0.000 1.226 344 G CA 0.602 45.725 45.100 0.039 0.000 0.979 344 G HN 0.942 nan 8.290 nan 0.000 0.549 345 Q N 1.323 121.146 119.800 0.038 0.000 3.383 345 Q HA -0.113 4.231 4.340 0.006 0.000 0.396 345 Q C 0.367 176.383 176.000 0.028 0.000 1.054 345 Q CA 1.178 57.003 55.803 0.036 0.000 1.234 345 Q CB -0.233 28.537 28.738 0.053 0.000 1.085 345 Q HN 0.606 nan 8.270 nan 0.000 0.473 346 N N 1.834 120.543 118.700 0.014 0.000 2.627 346 N HA 0.044 4.788 4.740 0.006 0.000 0.196 346 N C -0.016 175.503 175.510 0.014 0.000 1.268 346 N CA 0.282 53.333 53.050 0.002 0.000 0.904 346 N CB 0.019 38.503 38.487 -0.005 0.000 1.016 346 N HN 0.519 nan 8.380 nan 0.000 0.448 347 L N 0.153 121.397 121.223 0.035 0.000 2.426 347 L HA 0.081 4.425 4.340 0.006 0.000 0.271 347 L C 0.632 177.532 176.870 0.050 0.000 1.169 347 L CA 0.086 54.959 54.840 0.055 0.000 0.836 347 L CB 0.718 42.821 42.059 0.074 0.000 1.112 347 L HN 0.045 nan 8.230 nan 0.000 0.465 348 T N 3.733 118.330 114.554 0.072 0.000 2.806 348 T HA 0.293 4.647 4.350 0.006 0.000 0.290 348 T C -0.110 174.705 174.700 0.192 0.000 0.966 348 T CA -0.128 61.999 62.100 0.047 0.000 1.060 348 T CB -0.062 68.867 68.868 0.102 0.000 0.927 348 T HN 0.414 nan 8.240 nan 0.000 0.485 349 F N 3.845 123.864 119.950 0.115 0.000 2.905 349 F HA -0.124 4.407 4.527 0.007 0.000 0.291 349 F C -1.907 173.949 175.800 0.093 0.000 1.002 349 F CA -0.110 57.963 58.000 0.121 0.000 0.978 349 F CB -1.667 37.396 39.000 0.105 0.000 1.036 349 F HN 0.567 nan 8.300 nan 0.000 0.820 350 P HA -0.196 nan 4.420 nan 0.000 0.215 350 P C 1.913 179.267 177.300 0.091 0.000 1.157 350 P CA 1.221 64.415 63.100 0.157 0.000 0.868 350 P CB 0.230 32.054 31.700 0.207 0.000 0.788 351 L N -1.071 120.167 121.223 0.025 0.000 2.027 351 L HA -0.104 4.240 4.340 0.006 0.000 0.206 351 L C 2.305 179.187 176.870 0.020 0.000 1.074 351 L CA 2.127 56.923 54.840 -0.074 0.000 0.745 351 L CB -1.924 39.998 42.059 -0.229 0.000 0.898 351 L HN -0.019 nan 8.230 nan 0.000 0.433 352 T N -1.562 113.048 114.554 0.093 0.000 2.867 352 T HA -0.126 4.228 4.350 0.006 0.000 0.268 352 T C 2.075 176.811 174.700 0.060 0.000 1.057 352 T CA 1.421 63.566 62.100 0.075 0.000 1.136 352 T CB -0.154 68.759 68.868 0.076 0.000 0.874 352 T HN 0.242 nan 8.240 nan 0.000 0.466 353 S N 1.317 117.075 115.700 0.098 0.000 2.383 353 S HA 0.007 4.480 4.470 0.006 0.000 0.227 353 S C 2.581 177.211 174.600 0.050 0.000 1.026 353 S CA 0.846 59.094 58.200 0.081 0.000 0.981 353 S CB -0.478 62.790 63.200 0.114 0.000 0.818 353 S HN 0.598 nan 8.310 nan 0.000 0.472 354 A N 1.277 124.122 122.820 0.041 0.000 1.877 354 A HA -0.069 4.255 4.320 0.006 0.000 0.216 354 A C 2.335 179.925 177.584 0.011 0.000 1.186 354 A CA 1.636 53.687 52.037 0.022 0.000 0.620 354 A CB -0.985 18.020 19.000 0.008 0.000 0.822 354 A HN 0.342 nan 8.150 nan 0.000 0.443 355 V N 0.359 120.278 119.914 0.007 0.000 2.287 355 V HA -0.291 3.833 4.120 0.006 0.000 0.248 355 V C 2.544 178.633 176.094 -0.008 0.000 1.053 355 V CA 2.410 64.708 62.300 -0.004 0.000 1.027 355 V CB -0.702 31.123 31.823 0.004 0.000 0.646 355 V HN 0.682 nan 8.190 nan 0.000 0.447 356 K N -0.257 120.147 120.400 0.008 0.000 2.152 356 K HA -0.244 4.080 4.320 0.006 0.000 0.206 356 K C 1.827 178.436 176.600 0.015 0.000 1.048 356 K CA 1.812 58.107 56.287 0.014 0.000 0.933 356 K CB -0.219 32.296 32.500 0.025 0.000 0.721 356 K HN 0.460 nan 8.250 nan 0.000 0.447 357 D N 0.153 120.563 120.400 0.016 0.000 2.117 357 D HA -0.130 4.514 4.640 0.006 0.000 0.197 357 D C 1.907 178.211 176.300 0.006 0.000 0.987 357 D CA 0.984 54.994 54.000 0.017 0.000 0.829 357 D CB -0.034 40.778 40.800 0.021 0.000 0.961 357 D HN 0.039 nan 8.370 nan 0.000 0.460 358 V N 0.844 120.750 119.914 -0.012 0.000 2.379 358 V HA -0.182 3.942 4.120 0.006 0.000 0.245 358 V C 2.358 178.410 176.094 -0.071 0.000 1.044 358 V CA 0.888 63.167 62.300 -0.034 0.000 1.036 358 V CB -0.221 31.575 31.823 -0.045 0.000 0.664 358 V HN 0.134 nan 8.190 nan 0.000 0.453 359 L N 0.330 121.497 121.223 -0.094 0.000 2.201 359 L HA -0.004 4.340 4.340 0.006 0.000 0.212 359 L C 2.425 179.323 176.870 0.046 0.000 1.105 359 L CA 2.077 56.830 54.840 -0.146 0.000 0.775 359 L CB -1.253 40.740 42.059 -0.110 0.000 0.913 359 L HN 0.317 nan 8.230 nan 0.000 0.440 360 A N -1.418 121.432 122.820 0.051 0.000 2.081 360 A HA -0.046 4.278 4.320 0.006 0.000 0.214 360 A C 2.164 179.790 177.584 0.069 0.000 1.158 360 A CA 0.331 52.414 52.037 0.077 0.000 0.724 360 A CB -0.276 18.757 19.000 0.054 0.000 0.826 360 A HN 0.242 nan 8.150 nan 0.000 0.463 361 R N -0.803 119.727 120.500 0.050 0.000 2.423 361 R HA 0.420 4.764 4.340 0.006 0.000 0.248 361 R C -0.782 175.554 176.300 0.061 0.000 1.019 361 R CA 0.270 56.398 56.100 0.045 0.000 1.119 361 R CB -0.187 30.131 30.300 0.030 0.000 1.176 361 R HN 0.255 nan 8.270 nan 0.000 0.526 362 V N 0.000 119.975 119.914 0.101 0.000 2.409 362 V HA 0.000 4.124 4.120 0.006 0.000 0.244 362 V CA 0.000 62.381 62.300 0.135 0.000 1.235 362 V CB 0.000 31.890 31.823 0.111 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556