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 1zbk_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPKLK TLLSVGGWNF GPERFSAIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKRHLT TLVKEMKAEF IREAQAGTEQ DATA SEQUENCE LLLSAAVSAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFAGNEDASS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSFTLASSK DATA SEQUENCE TDVGAPVSGP GVPGRFTKEK GILAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAVKDVLA EV 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 0.000 175.896 175.900 -0.007 0.000 1.272 1 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 1 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 2 K N 2.342 122.826 120.400 0.139 0.000 2.123 2 K HA 0.688 5.013 4.320 0.009 0.000 0.259 2 K C -1.250 175.370 176.600 0.033 0.000 0.960 2 K CA -0.833 55.478 56.287 0.041 0.000 0.872 2 K CB 1.751 34.145 32.500 -0.175 0.000 1.079 2 K HN 0.524 nan 8.250 nan 0.000 0.440 3 L N 4.895 126.145 121.223 0.045 0.000 2.417 3 L HA 0.333 4.679 4.340 0.009 0.000 0.259 3 L C -1.138 175.740 176.870 0.012 0.000 1.023 3 L CA -0.798 54.057 54.840 0.025 0.000 0.901 3 L CB 0.707 42.783 42.059 0.028 0.000 1.227 3 L HN 0.556 nan 8.230 nan 0.000 0.454 4 I N 2.543 123.091 120.570 -0.038 0.000 2.396 4 I HA 0.142 4.317 4.170 0.009 0.000 0.289 4 I C 0.068 176.187 176.117 0.003 0.000 1.056 4 I CA -0.047 61.223 61.300 -0.050 0.000 1.365 4 I CB 0.564 38.520 38.000 -0.074 0.000 1.407 4 I HN 0.487 nan 8.210 nan 0.000 0.509 5 c N 7.036 125.608 118.600 -0.048 0.000 2.345 5 c HA 0.480 5.055 4.570 0.009 0.000 0.323 5 c C 0.027 174.048 174.090 -0.116 0.000 1.276 5 c CA -0.850 55.457 56.329 -0.038 0.000 1.543 5 c CB 0.527 42.995 42.510 -0.070 0.000 2.211 5 c HN 0.559 nan 8.230 nan 0.000 0.493 6 Y N 1.396 121.667 120.300 -0.048 0.000 2.308 6 Y HA 0.450 5.005 4.550 0.009 0.000 0.329 6 Y C -0.062 175.636 175.900 -0.338 0.000 1.111 6 Y CA 0.074 58.062 58.100 -0.187 0.000 1.179 6 Y CB 0.734 39.022 38.460 -0.286 0.000 1.201 6 Y HN 0.710 nan 8.280 nan 0.000 0.483 7 Y N 2.934 123.044 120.300 -0.316 0.000 2.361 7 Y HA 0.432 4.987 4.550 0.009 0.000 0.337 7 Y C -0.555 174.927 175.900 -0.696 0.000 0.965 7 Y CA -1.242 56.587 58.100 -0.451 0.000 1.091 7 Y CB 1.273 39.563 38.460 -0.283 0.000 1.182 7 Y HN 0.624 nan 8.280 nan 0.000 0.450 8 T N 1.548 115.072 114.554 -1.716 0.000 2.795 8 T HA 0.279 4.634 4.350 0.009 0.000 0.282 8 T C 1.058 174.597 174.700 -1.935 0.000 0.980 8 T CA -0.045 60.931 62.100 -1.872 0.000 1.012 8 T CB 1.338 68.800 68.868 -2.344 0.000 0.936 8 T HN 0.784 nan 8.240 nan 0.000 0.457 9 S N 2.492 117.393 115.700 -1.333 0.000 2.370 9 S HA -0.184 4.292 4.470 0.009 0.000 0.226 9 S C 1.621 175.960 174.600 -0.436 0.000 1.033 9 S CA 1.180 58.957 58.200 -0.704 0.000 1.011 9 S CB -1.195 61.852 63.200 -0.255 0.000 0.852 9 S HN 1.030 nan 8.310 nan 0.000 0.457 10 W N 3.064 124.216 121.300 -0.247 0.000 2.961 10 W HA 0.318 4.984 4.660 0.008 0.000 0.240 10 W C 1.585 178.072 176.519 -0.054 0.000 1.305 10 W CA 0.195 57.554 57.345 0.023 0.000 1.465 10 W CB -0.978 28.542 29.460 0.101 0.000 1.135 10 W HN 0.386 nan 8.180 nan 0.000 0.688 11 S N 0.434 115.777 115.700 -0.595 0.000 2.603 11 S HA -0.144 4.331 4.470 0.009 0.000 0.220 11 S C 1.715 176.146 174.600 -0.282 0.000 0.967 11 S CA 0.596 58.544 58.200 -0.420 0.000 0.920 11 S CB -0.631 62.180 63.200 -0.649 0.000 0.773 11 S HN 0.712 nan 8.310 nan 0.000 0.529 12 Q N 0.274 119.807 119.800 -0.444 0.000 2.172 12 Q HA -0.057 4.288 4.340 0.009 0.000 0.200 12 Q C 0.944 176.781 176.000 -0.272 0.000 0.964 12 Q CA 1.012 56.459 55.803 -0.594 0.000 0.855 12 Q CB -0.877 27.236 28.738 -1.041 0.000 0.918 12 Q HN 0.687 nan 8.270 nan 0.000 0.444 13 Y N 1.456 121.829 120.300 0.122 0.000 2.529 13 Y HA 0.193 4.748 4.550 0.009 0.000 0.290 13 Y C 0.449 176.471 175.900 0.203 0.000 1.177 13 Y CA -0.262 57.958 58.100 0.200 0.000 1.305 13 Y CB -0.015 38.576 38.460 0.218 0.000 1.047 13 Y HN -0.040 nan 8.280 nan 0.000 0.522 14 R N 2.532 123.207 120.500 0.293 0.000 2.543 14 R HA 0.066 4.412 4.340 0.009 0.000 0.277 14 R C 0.485 176.975 176.300 0.318 0.000 1.074 14 R CA -0.238 56.046 56.100 0.307 0.000 1.076 14 R CB 0.478 30.957 30.300 0.298 0.000 0.993 14 R HN 0.432 nan 8.270 nan 0.000 0.459 15 E N 1.354 121.749 120.200 0.325 0.000 2.349 15 E HA 0.348 4.703 4.350 0.009 0.000 0.262 15 E C 0.561 177.392 176.600 0.385 0.000 1.088 15 E CA -0.294 56.285 56.400 0.299 0.000 0.899 15 E CB 0.719 30.546 29.700 0.212 0.000 1.044 15 E HN 0.691 nan 8.360 nan 0.000 0.420 16 G N 2.779 111.759 108.800 0.299 0.000 2.596 16 G HA2 -0.387 3.578 3.960 0.009 0.000 0.295 16 G HA3 -0.387 3.578 3.960 0.009 0.000 0.295 16 G C 0.447 175.505 174.900 0.262 0.000 1.240 16 G CA 0.367 45.649 45.100 0.303 0.000 0.985 16 G HN 0.789 nan 8.290 nan 0.000 0.555 17 D N 1.340 121.871 120.400 0.218 0.000 2.265 17 D HA -0.072 4.573 4.640 0.009 0.000 0.208 17 D C 2.423 178.678 176.300 -0.076 0.000 0.977 17 D CA 1.631 55.624 54.000 -0.011 0.000 0.871 17 D CB -0.670 40.079 40.800 -0.085 0.000 0.925 17 D HN 0.621 nan 8.370 nan 0.000 0.485 18 G N 0.776 109.583 108.800 0.012 0.000 2.418 18 G HA2 -0.209 3.756 3.960 0.009 0.000 0.217 18 G HA3 -0.209 3.756 3.960 0.009 0.000 0.217 18 G C 0.881 175.977 174.900 0.326 0.000 1.158 18 G CA 0.305 45.490 45.100 0.143 0.000 0.771 18 G HN 0.256 nan 8.290 nan 0.000 0.545 19 S N -0.535 115.352 115.700 0.312 0.000 2.784 19 S HA 0.115 4.590 4.470 0.009 0.000 0.322 19 S C -0.106 174.719 174.600 0.375 0.000 1.234 19 S CA -0.043 58.340 58.200 0.304 0.000 1.064 19 S CB -0.420 62.980 63.200 0.334 0.000 0.787 19 S HN 0.496 nan 8.310 nan 0.000 0.506 20 C N 7.439 126.833 119.300 0.156 0.000 2.431 20 C HA 0.794 5.260 4.460 0.009 0.000 0.321 20 C C -1.048 173.950 174.990 0.013 0.000 1.202 20 C CA -0.865 58.184 59.018 0.051 0.000 1.398 20 C CB -0.364 27.031 27.740 -0.575 0.000 2.047 20 C HN 0.837 nan 8.230 nan 0.000 0.465 21 F N 5.015 124.995 119.950 0.049 0.000 2.575 21 F HA 0.521 5.053 4.527 0.009 0.000 0.330 21 F C -1.450 174.217 175.800 -0.223 0.000 1.056 21 F CA -1.971 56.018 58.000 -0.019 0.000 0.964 21 F CB 1.288 40.285 39.000 -0.005 0.000 1.258 21 F HN 0.351 nan 8.300 nan 0.000 0.484 22 P HA -0.201 nan 4.420 nan 0.000 0.216 22 P C 1.111 178.326 177.300 -0.142 0.000 1.153 22 P CA 1.806 64.664 63.100 -0.404 0.000 0.858 22 P CB 0.038 31.574 31.700 -0.273 0.000 0.789 23 D N -0.083 120.317 120.400 0.001 0.000 2.265 23 D HA -0.137 4.508 4.640 0.009 0.000 0.208 23 D C 1.416 177.755 176.300 0.065 0.000 0.977 23 D CA 1.312 55.323 54.000 0.018 0.000 0.871 23 D CB -0.974 39.838 40.800 0.019 0.000 0.925 23 D HN 0.132 nan 8.370 nan 0.000 0.485 24 A N 0.080 122.975 122.820 0.125 0.000 2.259 24 A HA 0.221 4.547 4.320 0.009 0.000 0.208 24 A C 1.131 178.903 177.584 0.313 0.000 1.201 24 A CA -0.295 51.878 52.037 0.227 0.000 0.824 24 A CB -0.524 18.692 19.000 0.360 0.000 0.838 24 A HN 0.278 nan 8.150 nan 0.000 0.485 25 I N 0.940 121.613 120.570 0.172 0.000 2.342 25 I HA 0.089 4.264 4.170 0.009 0.000 0.291 25 I C -0.249 175.914 176.117 0.076 0.000 1.010 25 I CA -0.684 60.697 61.300 0.136 0.000 1.308 25 I CB 1.079 39.030 38.000 -0.082 0.000 1.400 25 I HN 0.076 nan 8.210 nan 0.000 0.488 26 D N 9.827 130.283 120.400 0.093 0.000 2.412 26 D HA 0.044 4.689 4.640 0.009 0.000 0.257 26 D C -1.633 174.628 176.300 -0.065 0.000 1.217 26 D CA -1.795 52.253 54.000 0.079 0.000 0.897 26 D CB 1.294 42.161 40.800 0.112 0.000 1.132 26 D HN 0.225 nan 8.370 nan 0.000 0.493 27 P HA 0.015 nan 4.420 nan 0.000 0.237 27 P C 0.495 177.473 177.300 -0.538 0.000 1.178 27 P CA 0.555 63.454 63.100 -0.335 0.000 0.766 27 P CB -0.016 31.427 31.700 -0.429 0.000 0.876 28 F N -2.049 117.867 119.950 -0.057 0.000 2.678 28 F HA 0.197 4.729 4.527 0.009 0.000 0.305 28 F C 1.870 177.635 175.800 -0.058 0.000 1.090 28 F CA -0.296 57.674 58.000 -0.050 0.000 1.272 28 F CB -0.393 38.590 39.000 -0.028 0.000 1.060 28 F HN -0.204 nan 8.300 nan 0.000 0.576 29 L N -0.027 121.205 121.223 0.015 0.000 1.948 29 L HA -0.068 4.277 4.340 0.009 0.000 0.212 29 L C 1.035 177.872 176.870 -0.055 0.000 1.074 29 L CA 1.486 56.298 54.840 -0.048 0.000 0.753 29 L CB -0.341 41.590 42.059 -0.214 0.000 0.888 29 L HN 0.077 nan 8.230 nan 0.000 0.432 30 c N -1.625 116.914 118.600 -0.102 0.000 2.325 30 c HA 0.467 5.043 4.570 0.009 0.000 0.370 30 c C 2.012 176.063 174.090 -0.064 0.000 1.217 30 c CA 0.033 56.322 56.329 -0.068 0.000 2.254 30 c CB 1.020 43.481 42.510 -0.083 0.000 2.282 30 c HN 0.644 nan 8.230 nan 0.000 0.564 31 T N -2.364 112.184 114.554 -0.010 0.000 3.040 31 T HA 0.125 4.480 4.350 0.009 0.000 0.252 31 T C 0.036 174.577 174.700 -0.266 0.000 1.064 31 T CA 0.834 62.889 62.100 -0.074 0.000 1.110 31 T CB -0.197 68.714 68.868 0.071 0.000 0.921 31 T HN 0.796 nan 8.240 nan 0.000 0.480 32 H N -0.205 118.800 119.070 -0.108 0.000 2.856 32 H HA 0.709 5.271 4.556 0.009 0.000 0.355 32 H C -1.447 173.823 175.328 -0.097 0.000 1.079 32 H CA -0.856 55.138 56.048 -0.091 0.000 1.240 32 H CB 2.035 31.739 29.762 -0.097 0.000 1.701 32 H HN 0.036 nan 8.280 nan 0.000 0.527 33 V N 4.369 124.297 119.914 0.024 0.000 2.448 33 V HA 0.372 4.498 4.120 0.009 0.000 0.295 33 V C -0.029 176.071 176.094 0.011 0.000 1.025 33 V CA -0.575 61.709 62.300 -0.027 0.000 0.859 33 V CB 1.542 33.331 31.823 -0.058 0.000 0.988 33 V HN 0.652 nan 8.190 nan 0.000 0.431 34 I N 4.625 125.134 120.570 -0.101 0.000 2.355 34 I HA 0.325 4.500 4.170 0.009 0.000 0.288 34 I C -0.739 175.402 176.117 0.040 0.000 0.999 34 I CA -0.743 60.507 61.300 -0.083 0.000 1.163 34 I CB 1.295 39.037 38.000 -0.430 0.000 1.316 34 I HN 0.584 nan 8.210 nan 0.000 0.454 35 Y N 5.725 126.077 120.300 0.088 0.000 2.465 35 Y HA 0.070 4.626 4.550 0.009 0.000 0.331 35 Y C 0.692 176.587 175.900 -0.008 0.000 1.102 35 Y CA 0.299 58.479 58.100 0.134 0.000 1.358 35 Y CB 0.789 39.415 38.460 0.277 0.000 1.213 35 Y HN 0.467 nan 8.280 nan 0.000 0.525 36 S N 7.630 122.965 115.700 -0.609 0.000 2.405 36 S HA 0.355 4.830 4.470 0.009 0.000 0.291 36 S C -1.559 172.602 174.600 -0.732 0.000 1.137 36 S CA -0.239 57.453 58.200 -0.846 0.000 1.061 36 S CB -0.953 61.606 63.200 -1.068 0.000 1.001 36 S HN 0.530 nan 8.310 nan 0.000 0.507 37 F N -0.249 119.760 119.950 0.098 0.000 2.144 37 F HA -0.154 4.378 4.527 0.008 0.000 0.487 37 F C 0.377 176.366 175.800 0.315 0.000 1.250 37 F CA -0.228 57.845 58.000 0.122 0.000 1.572 37 F CB -1.858 37.096 39.000 -0.078 0.000 2.498 37 F HN 0.563 nan 8.300 nan 0.000 0.729 38 A N 1.832 124.995 122.820 0.572 0.000 2.269 38 A HA 0.843 5.168 4.320 0.009 0.000 0.327 38 A C 0.080 178.020 177.584 0.595 0.000 1.112 38 A CA -0.221 52.154 52.037 0.562 0.000 0.865 38 A CB 1.379 20.610 19.000 0.384 0.000 1.227 38 A HN 0.743 nan 8.150 nan 0.000 0.498 39 N N -1.224 117.767 118.700 0.486 0.000 2.815 39 N HA 0.621 5.367 4.740 0.009 0.000 0.315 39 N C -1.244 174.372 175.510 0.176 0.000 1.320 39 N CA -0.516 52.778 53.050 0.406 0.000 0.846 39 N CB 0.920 39.500 38.487 0.154 0.000 1.344 39 N HN 0.394 nan 8.380 nan 0.000 0.593 40 I N 1.058 121.725 120.570 0.160 0.000 2.418 40 I HA 0.353 4.528 4.170 0.009 0.000 0.287 40 I C -0.736 175.328 176.117 -0.089 0.000 1.008 40 I CA -0.384 60.902 61.300 -0.024 0.000 1.104 40 I CB 0.849 38.761 38.000 -0.147 0.000 1.264 40 I HN 0.337 nan 8.210 nan 0.000 0.438 41 S N 4.844 120.496 115.700 -0.078 0.000 2.594 41 S HA 0.369 4.845 4.470 0.009 0.000 0.296 41 S C 0.217 174.778 174.600 -0.065 0.000 1.124 41 S CA -0.594 57.553 58.200 -0.089 0.000 1.011 41 S CB 1.147 64.300 63.200 -0.078 0.000 1.016 41 S HN 0.764 nan 8.310 nan 0.000 0.485 42 N N 2.791 121.445 118.700 -0.076 0.000 2.735 42 N HA -0.193 4.553 4.740 0.009 0.000 0.248 42 N C -0.358 175.129 175.510 -0.038 0.000 1.083 42 N CA 0.384 53.402 53.050 -0.054 0.000 0.703 42 N CB -0.819 37.648 38.487 -0.033 0.000 1.005 42 N HN 0.702 nan 8.380 nan 0.000 0.550 43 N N -1.336 117.327 118.700 -0.061 0.000 2.828 43 N HA -0.178 4.568 4.740 0.009 0.000 0.248 43 N C -1.047 174.510 175.510 0.078 0.000 1.044 43 N CA 1.641 54.671 53.050 -0.033 0.000 0.851 43 N CB -0.766 37.713 38.487 -0.014 0.000 1.136 43 N HN 0.693 nan 8.380 nan 0.000 0.572 44 E N 0.042 120.277 120.200 0.058 0.000 2.212 44 E HA 0.423 4.778 4.350 0.009 0.000 0.268 44 E C 0.140 176.783 176.600 0.071 0.000 0.902 44 E CA -0.974 55.486 56.400 0.099 0.000 0.779 44 E CB 2.187 31.902 29.700 0.025 0.000 1.172 44 E HN 0.248 nan 8.360 nan 0.000 0.409 45 I N 1.950 122.580 120.570 0.099 0.000 2.815 45 I HA -0.043 4.132 4.170 0.009 0.000 0.291 45 I C -0.389 175.469 176.117 -0.432 0.000 1.209 45 I CA 1.047 62.317 61.300 -0.051 0.000 1.431 45 I CB 0.313 38.238 38.000 -0.126 0.000 1.351 45 I HN 0.518 nan 8.210 nan 0.000 0.585 46 D N 3.676 123.887 120.400 -0.316 0.000 2.626 46 D HA 0.412 5.057 4.640 0.009 0.000 0.278 46 D C -0.924 175.396 176.300 0.034 0.000 1.211 46 D CA -0.109 53.734 54.000 -0.262 0.000 0.903 46 D CB 1.709 42.462 40.800 -0.079 0.000 1.408 46 D HN 0.648 nan 8.370 nan 0.000 0.454 47 T N -1.933 112.747 114.554 0.209 0.000 2.788 47 T HA 0.192 4.547 4.350 0.009 0.000 0.280 47 T C 0.282 175.189 174.700 0.345 0.000 0.984 47 T CA -0.409 61.903 62.100 0.354 0.000 0.972 47 T CB 1.201 70.217 68.868 0.247 0.000 1.039 47 T HN 0.504 nan 8.240 nan 0.000 0.530 48 W N 0.052 121.498 121.300 0.242 0.000 3.705 48 W HA 0.265 4.930 4.660 0.008 0.000 0.224 48 W C 0.223 176.885 176.519 0.239 0.000 0.882 48 W CA 0.138 57.633 57.345 0.250 0.000 2.321 48 W CB -0.019 29.637 29.460 0.327 0.000 1.107 48 W HN 0.604 nan 8.180 nan 0.000 0.692 49 E N 1.591 122.186 120.200 0.659 0.000 2.371 49 E HA -0.025 4.330 4.350 0.009 0.000 0.257 49 E C 1.482 178.281 176.600 0.332 0.000 1.134 49 E CA 0.088 56.805 56.400 0.528 0.000 0.919 49 E CB 0.068 30.017 29.700 0.416 0.000 1.025 49 E HN 0.287 nan 8.360 nan 0.000 0.438 50 W N 2.639 124.090 121.300 0.251 0.000 2.333 50 W HA -0.180 4.485 4.660 0.009 0.000 0.316 50 W C 0.755 177.353 176.519 0.133 0.000 1.215 50 W CA 1.162 58.608 57.345 0.168 0.000 1.278 50 W CB -1.090 28.468 29.460 0.163 0.000 1.154 50 W HN 0.384 nan 8.180 nan 0.000 0.486 51 N N 1.298 119.510 118.700 -0.813 0.000 2.466 51 N HA -0.043 4.703 4.740 0.009 0.000 0.251 51 N C 0.350 175.602 175.510 -0.430 0.000 1.164 51 N CA 0.255 52.858 53.050 -0.746 0.000 0.888 51 N CB -0.585 37.066 38.487 -1.392 0.000 1.177 51 N HN 0.010 nan 8.380 nan 0.000 0.498 52 D N 0.186 120.393 120.400 -0.323 0.000 2.117 52 D HA -0.137 4.508 4.640 0.009 0.000 0.198 52 D C 2.045 177.827 176.300 -0.865 0.000 0.982 52 D CA 1.169 54.869 54.000 -0.499 0.000 0.828 52 D CB 0.020 40.523 40.800 -0.496 0.000 0.967 52 D HN 0.304 nan 8.370 nan 0.000 0.464 53 V N -0.488 119.037 119.914 -0.648 0.000 2.867 53 V HA -0.143 3.982 4.120 0.009 0.000 0.260 53 V C 1.865 177.846 176.094 -0.189 0.000 1.099 53 V CA 1.854 63.888 62.300 -0.443 0.000 1.122 53 V CB -0.609 31.146 31.823 -0.112 0.000 0.708 53 V HN 0.015 nan 8.190 nan 0.000 0.490 54 T N 0.903 115.340 114.554 -0.195 0.000 2.852 54 T HA 0.171 4.526 4.350 0.009 0.000 0.256 54 T C 1.785 176.436 174.700 -0.082 0.000 1.038 54 T CA 1.702 63.739 62.100 -0.105 0.000 1.141 54 T CB -0.200 68.604 68.868 -0.108 0.000 0.869 54 T HN 0.452 nan 8.240 nan 0.000 0.439 55 L N -0.107 121.047 121.223 -0.115 0.000 2.093 55 L HA -0.052 4.293 4.340 0.009 0.000 0.208 55 L C 2.474 179.301 176.870 -0.070 0.000 1.085 55 L CA 1.205 56.024 54.840 -0.036 0.000 0.755 55 L CB -0.672 41.421 42.059 0.057 0.000 0.904 55 L HN 0.258 nan 8.230 nan 0.000 0.435 56 Y N 0.721 120.824 120.300 -0.327 0.000 2.128 56 Y HA -0.314 4.241 4.550 0.009 0.000 0.284 56 Y C 2.503 178.207 175.900 -0.327 0.000 1.154 56 Y CA 1.467 59.322 58.100 -0.408 0.000 1.149 56 Y CB -0.884 37.400 38.460 -0.293 0.000 0.976 56 Y HN 0.315 nan 8.280 nan 0.000 0.505 57 D N -0.973 119.417 120.400 -0.017 0.000 2.084 57 D HA -0.146 4.499 4.640 0.009 0.000 0.194 57 D C 2.027 178.274 176.300 -0.089 0.000 0.990 57 D CA 2.145 56.110 54.000 -0.058 0.000 0.826 57 D CB -0.090 40.695 40.800 -0.024 0.000 0.971 57 D HN 0.209 nan 8.370 nan 0.000 0.453 58 T N 0.444 114.958 114.554 -0.066 0.000 2.652 58 T HA -0.185 4.170 4.350 0.009 0.000 0.267 58 T C 1.817 176.453 174.700 -0.105 0.000 1.039 58 T CA 1.363 63.427 62.100 -0.061 0.000 1.153 58 T CB -0.563 68.300 68.868 -0.009 0.000 0.863 58 T HN 0.125 nan 8.240 nan 0.000 0.428 59 L N 1.749 122.891 121.223 -0.136 0.000 1.970 59 L HA -0.097 4.249 4.340 0.009 0.000 0.212 59 L C 1.831 178.573 176.870 -0.214 0.000 1.071 59 L CA 1.925 56.655 54.840 -0.183 0.000 0.751 59 L CB -1.039 40.914 42.059 -0.178 0.000 0.889 59 L HN 0.256 nan 8.230 nan 0.000 0.432 60 N N -1.537 117.000 118.700 -0.271 0.000 2.519 60 N HA -0.155 4.591 4.740 0.009 0.000 0.186 60 N C 1.385 176.773 175.510 -0.204 0.000 1.062 60 N CA 1.077 53.952 53.050 -0.290 0.000 0.910 60 N CB -0.074 38.182 38.487 -0.384 0.000 0.958 60 N HN 0.677 nan 8.380 nan 0.000 0.445 61 T N -1.119 113.340 114.554 -0.159 0.000 2.995 61 T HA 0.011 4.366 4.350 0.009 0.000 0.269 61 T C 1.770 176.392 174.700 -0.129 0.000 1.091 61 T CA 0.354 62.380 62.100 -0.124 0.000 1.128 61 T CB -0.337 68.476 68.868 -0.092 0.000 0.891 61 T HN 0.140 nan 8.240 nan 0.000 0.492 62 L N 0.359 121.493 121.223 -0.149 0.000 2.263 62 L HA -0.113 4.232 4.340 0.009 0.000 0.216 62 L C 2.643 179.393 176.870 -0.201 0.000 1.111 62 L CA 1.407 56.146 54.840 -0.168 0.000 0.773 62 L CB -0.560 41.387 42.059 -0.187 0.000 0.906 62 L HN 0.300 nan 8.230 nan 0.000 0.439 63 K N -0.458 119.829 120.400 -0.188 0.000 2.439 63 K HA -0.072 4.253 4.320 0.009 0.000 0.197 63 K C 1.573 178.088 176.600 -0.141 0.000 1.041 63 K CA 0.447 56.624 56.287 -0.183 0.000 0.970 63 K CB -0.052 32.346 32.500 -0.169 0.000 0.773 63 K HN 0.248 nan 8.250 nan 0.000 0.479 64 N N 0.679 119.309 118.700 -0.117 0.000 2.354 64 N HA -0.044 4.701 4.740 0.009 0.000 0.179 64 N C 1.311 176.786 175.510 -0.058 0.000 1.021 64 N CA 0.871 53.875 53.050 -0.078 0.000 0.887 64 N CB 0.187 38.636 38.487 -0.064 0.000 0.974 64 N HN 0.152 nan 8.380 nan 0.000 0.437 65 R N -0.395 120.055 120.500 -0.084 0.000 2.128 65 R HA 0.131 4.477 4.340 0.009 0.000 0.211 65 R C -0.098 176.158 176.300 -0.074 0.000 1.067 65 R CA 0.367 56.450 56.100 -0.030 0.000 1.010 65 R CB 0.142 30.433 30.300 -0.016 0.000 0.922 65 R HN 0.048 nan 8.270 nan 0.000 0.457 66 N N 0.493 119.008 118.700 -0.307 0.000 2.682 66 N HA 0.178 4.923 4.740 0.009 0.000 0.252 66 N C -2.425 172.950 175.510 -0.226 0.000 1.081 66 N CA -2.227 50.577 53.050 -0.410 0.000 0.844 66 N CB 1.749 39.617 38.487 -1.032 0.000 1.167 66 N HN -0.238 nan 8.380 nan 0.000 0.523 67 P HA -0.043 nan 4.420 nan 0.000 0.225 67 P C 0.775 178.016 177.300 -0.098 0.000 1.148 67 P CA 0.832 63.879 63.100 -0.089 0.000 0.779 67 P CB 0.428 32.102 31.700 -0.043 0.000 0.780 68 K N -1.084 119.257 120.400 -0.099 0.000 2.459 68 K HA 0.099 4.425 4.320 0.009 0.000 0.193 68 K C 0.869 177.367 176.600 -0.171 0.000 1.030 68 K CA -0.149 56.076 56.287 -0.104 0.000 1.026 68 K CB -0.573 31.893 32.500 -0.058 0.000 0.809 68 K HN 0.224 nan 8.250 nan 0.000 0.504 69 L N 1.880 122.979 121.223 -0.207 0.000 2.461 69 L HA 0.045 4.390 4.340 0.009 0.000 0.272 69 L C -0.205 176.528 176.870 -0.229 0.000 1.197 69 L CA 0.761 55.454 54.840 -0.245 0.000 0.836 69 L CB 0.461 42.361 42.059 -0.265 0.000 1.105 69 L HN -0.007 nan 8.230 nan 0.000 0.477 70 K N 2.712 122.954 120.400 -0.264 0.000 2.427 70 K HA 0.436 4.761 4.320 0.009 0.000 0.252 70 K C -0.643 175.910 176.600 -0.079 0.000 0.931 70 K CA -0.552 55.625 56.287 -0.184 0.000 0.793 70 K CB 2.344 34.696 32.500 -0.248 0.000 1.211 70 K HN 0.708 nan 8.250 nan 0.000 0.426 71 T N -0.185 114.361 114.554 -0.014 0.000 2.885 71 T HA 0.770 5.125 4.350 0.009 0.000 0.285 71 T C -0.388 174.478 174.700 0.276 0.000 1.019 71 T CA -0.884 61.261 62.100 0.075 0.000 1.010 71 T CB 1.191 70.011 68.868 -0.079 0.000 1.022 71 T HN 0.253 nan 8.240 nan 0.000 0.466 72 L N 1.783 123.213 121.223 0.344 0.000 2.422 72 L HA 0.622 4.967 4.340 0.009 0.000 0.264 72 L C -0.974 175.973 176.870 0.129 0.000 0.984 72 L CA -0.917 54.095 54.840 0.287 0.000 0.819 72 L CB 2.113 44.294 42.059 0.202 0.000 1.330 72 L HN 0.665 nan 8.230 nan 0.000 0.410 73 L N 1.530 122.559 121.223 -0.323 0.000 2.289 73 L HA 0.675 5.020 4.340 0.009 0.000 0.285 73 L C 0.038 176.874 176.870 -0.057 0.000 1.049 73 L CA 0.425 54.961 54.840 -0.506 0.000 0.804 73 L CB 1.584 42.955 42.059 -1.147 0.000 1.195 73 L HN 0.620 nan 8.230 nan 0.000 0.428 74 S N 4.437 120.206 115.700 0.114 0.000 2.437 74 S HA 0.693 5.168 4.470 0.009 0.000 0.305 74 S C -0.496 174.321 174.600 0.361 0.000 1.109 74 S CA -0.675 57.681 58.200 0.260 0.000 1.099 74 S CB 0.699 64.128 63.200 0.382 0.000 1.004 74 S HN 0.633 nan 8.310 nan 0.000 0.475 75 V N 3.235 123.330 119.914 0.300 0.000 2.863 75 V HA 1.004 5.129 4.120 0.009 0.000 0.307 75 V C 1.182 177.324 176.094 0.081 0.000 1.061 75 V CA 0.324 62.753 62.300 0.215 0.000 1.024 75 V CB 0.174 32.116 31.823 0.198 0.000 1.049 75 V HN 1.435 nan 8.190 nan 0.000 0.471 76 G N 1.178 109.752 108.800 -0.377 0.000 2.578 76 G HA2 0.447 4.412 3.960 0.009 0.000 0.232 76 G HA3 0.447 4.412 3.960 0.009 0.000 0.232 76 G C 0.701 175.055 174.900 -0.911 0.000 1.176 76 G CA 0.098 44.780 45.100 -0.697 0.000 0.968 76 G HN 3.058 nan 8.290 nan 0.000 0.583 77 G N -3.092 104.997 108.800 -1.185 0.000 2.498 77 G HA2 0.136 4.102 3.960 0.009 0.000 0.651 77 G HA3 0.136 4.102 3.960 0.009 0.000 0.651 77 G C 0.623 174.979 174.900 -0.906 0.000 1.284 77 G CA 0.559 44.436 45.100 -2.038 0.000 0.950 77 G HN 1.325 nan 8.290 nan 0.000 0.511 78 W N 0.195 121.211 121.300 -0.474 0.000 2.452 78 W HA -0.023 4.643 4.660 0.010 0.000 0.313 78 W C 2.369 178.837 176.519 -0.085 0.000 1.176 78 W CA 1.427 58.644 57.345 -0.212 0.000 1.350 78 W CB -0.749 28.603 29.460 -0.180 0.000 1.148 78 W HN 0.663 nan 8.180 nan 0.000 0.498 79 N N -0.125 118.671 118.700 0.159 0.000 2.666 79 N HA -0.132 4.614 4.740 0.009 0.000 0.194 79 N C -0.211 175.479 175.510 0.301 0.000 1.220 79 N CA 0.282 53.437 53.050 0.176 0.000 0.928 79 N CB -0.460 38.106 38.487 0.132 0.000 0.997 79 N HN -0.146 nan 8.380 nan 0.000 0.447 80 F N 1.348 121.353 119.950 0.091 0.000 2.325 80 F HA 0.427 4.960 4.527 0.009 0.000 0.369 80 F C 0.754 176.571 175.800 0.028 0.000 1.095 80 F CA -1.374 56.687 58.000 0.102 0.000 1.082 80 F CB 0.301 39.351 39.000 0.084 0.000 1.289 80 F HN -0.121 nan 8.300 nan 0.000 0.462 81 G N 6.755 115.498 108.800 -0.094 0.000 2.178 81 G HA2 0.077 4.042 3.960 0.009 0.000 0.244 81 G HA3 0.077 4.042 3.960 0.009 0.000 0.244 81 G C -2.024 172.941 174.900 0.108 0.000 1.213 81 G CA -0.835 44.249 45.100 -0.026 0.000 0.912 81 G HN 0.575 nan 8.290 nan 0.000 0.474 82 P HA -0.016 nan 4.420 nan 0.000 0.226 82 P C 1.235 178.648 177.300 0.189 0.000 1.153 82 P CA 0.806 64.074 63.100 0.281 0.000 0.777 82 P CB 0.380 32.298 31.700 0.365 0.000 0.794 83 E N -0.017 120.236 120.200 0.089 0.000 2.072 83 E HA -0.119 4.236 4.350 0.009 0.000 0.191 83 E C 2.011 178.578 176.600 -0.055 0.000 0.985 83 E CA 0.987 57.408 56.400 0.035 0.000 0.801 83 E CB -0.734 28.964 29.700 -0.003 0.000 0.750 83 E HN 0.227 nan 8.360 nan 0.000 0.452 84 R N -0.169 120.248 120.500 -0.139 0.000 2.080 84 R HA -0.116 4.230 4.340 0.009 0.000 0.236 84 R C 2.163 178.307 176.300 -0.259 0.000 1.137 84 R CA 1.436 57.380 56.100 -0.260 0.000 0.943 84 R CB -0.603 29.391 30.300 -0.510 0.000 0.846 84 R HN 0.142 nan 8.270 nan 0.000 0.431 85 F N 1.029 120.797 119.950 -0.303 0.000 2.161 85 F HA -0.248 4.284 4.527 0.009 0.000 0.300 85 F C 2.761 178.078 175.800 -0.805 0.000 1.089 85 F CA 1.519 59.084 58.000 -0.725 0.000 1.282 85 F CB -0.405 37.744 39.000 -1.417 0.000 1.010 85 F HN -0.038 nan 8.300 nan 0.000 0.485 86 S N -0.657 114.917 115.700 -0.211 0.000 2.345 86 S HA -0.150 4.325 4.470 0.009 0.000 0.220 86 S C 2.346 176.916 174.600 -0.050 0.000 1.031 86 S CA 1.062 59.279 58.200 0.028 0.000 0.996 86 S CB -0.665 62.653 63.200 0.196 0.000 0.882 86 S HN 0.368 nan 8.310 nan 0.000 0.445 87 A N 1.165 123.929 122.820 -0.093 0.000 1.986 87 A HA -0.093 4.232 4.320 0.009 0.000 0.220 87 A C 2.024 179.524 177.584 -0.139 0.000 1.171 87 A CA 1.515 53.487 52.037 -0.109 0.000 0.640 87 A CB -0.719 18.210 19.000 -0.119 0.000 0.811 87 A HN 0.610 nan 8.150 nan 0.000 0.451 88 I N -0.784 119.671 120.570 -0.192 0.000 2.233 88 I HA -0.185 3.990 4.170 0.009 0.000 0.243 88 I C 2.935 178.973 176.117 -0.131 0.000 1.093 88 I CA 0.963 62.142 61.300 -0.202 0.000 1.380 88 I CB -0.386 37.404 38.000 -0.351 0.000 1.067 88 I HN 0.340 nan 8.210 nan 0.000 0.413 89 A N 0.824 123.582 122.820 -0.104 0.000 1.969 89 A HA -0.160 4.165 4.320 0.009 0.000 0.218 89 A C 2.383 179.940 177.584 -0.045 0.000 1.169 89 A CA 1.898 53.954 52.037 0.032 0.000 0.635 89 A CB -0.643 18.493 19.000 0.227 0.000 0.810 89 A HN 0.511 nan 8.150 nan 0.000 0.445 90 S N -0.599 114.966 115.700 -0.224 0.000 2.522 90 S HA 0.081 4.556 4.470 0.009 0.000 0.227 90 S C 0.663 175.095 174.600 -0.281 0.000 0.986 90 S CA 0.323 58.187 58.200 -0.560 0.000 0.929 90 S CB -0.067 62.798 63.200 -0.558 0.000 0.769 90 S HN 0.498 nan 8.310 nan 0.000 0.529 91 K N 2.465 122.781 120.400 -0.140 0.000 2.354 91 K HA 0.228 4.553 4.320 0.009 0.000 0.257 91 K C 1.072 177.653 176.600 -0.032 0.000 1.062 91 K CA 0.072 56.313 56.287 -0.076 0.000 0.971 91 K CB 1.129 33.591 32.500 -0.064 0.000 1.305 91 K HN 0.251 nan 8.250 nan 0.000 0.449 92 T N 0.559 115.107 114.554 -0.009 0.000 2.795 92 T HA -0.312 4.043 4.350 0.009 0.000 0.266 92 T C 1.654 176.363 174.700 0.015 0.000 1.056 92 T CA 1.808 63.918 62.100 0.017 0.000 1.141 92 T CB 0.060 68.943 68.868 0.024 0.000 0.840 92 T HN 0.446 nan 8.240 nan 0.000 0.493 93 Q N 1.197 120.999 119.800 0.003 0.000 1.994 93 Q HA 0.018 4.363 4.340 0.009 0.000 0.198 93 Q C 2.781 178.786 176.000 0.009 0.000 0.976 93 Q CA 2.310 58.116 55.803 0.005 0.000 0.828 93 Q CB -0.547 28.189 28.738 -0.004 0.000 0.894 93 Q HN 0.797 nan 8.270 nan 0.000 0.432 94 S N 0.035 115.731 115.700 -0.007 0.000 2.383 94 S HA -0.234 4.242 4.470 0.009 0.000 0.229 94 S C 1.936 176.552 174.600 0.027 0.000 1.030 94 S CA 1.234 59.428 58.200 -0.009 0.000 1.002 94 S CB -0.412 62.758 63.200 -0.050 0.000 0.829 94 S HN 0.379 nan 8.310 nan 0.000 0.467 95 R N 1.750 122.270 120.500 0.033 0.000 2.070 95 R HA -0.034 4.311 4.340 0.009 0.000 0.232 95 R C 2.715 179.092 176.300 0.129 0.000 1.138 95 R CA 1.407 57.562 56.100 0.092 0.000 0.936 95 R CB -0.389 29.957 30.300 0.076 0.000 0.839 95 R HN 0.407 nan 8.270 nan 0.000 0.429 96 R N -0.102 120.442 120.500 0.073 0.000 2.103 96 R HA -0.143 4.202 4.340 0.009 0.000 0.242 96 R C 1.796 178.129 176.300 0.056 0.000 1.142 96 R CA 2.226 58.358 56.100 0.052 0.000 0.960 96 R CB -0.539 29.780 30.300 0.032 0.000 0.858 96 R HN 0.343 nan 8.270 nan 0.000 0.439 97 T N 1.031 115.625 114.554 0.066 0.000 2.652 97 T HA -0.198 4.157 4.350 0.009 0.000 0.267 97 T C 1.379 176.139 174.700 0.100 0.000 1.039 97 T CA 1.713 63.853 62.100 0.066 0.000 1.153 97 T CB -0.506 68.395 68.868 0.055 0.000 0.863 97 T HN 0.336 nan 8.240 nan 0.000 0.428 98 F N 1.714 121.648 119.950 -0.027 0.000 2.091 98 F HA -0.119 4.413 4.527 0.009 0.000 0.299 98 F C 2.004 177.804 175.800 0.001 0.000 1.103 98 F CA 0.955 58.936 58.000 -0.033 0.000 1.228 98 F CB -0.738 38.227 39.000 -0.058 0.000 0.984 98 F HN 0.127 nan 8.300 nan 0.000 0.477 99 I N 0.407 120.872 120.570 -0.175 0.000 2.127 99 I HA -0.342 3.833 4.170 0.009 0.000 0.241 99 I C 2.547 178.567 176.117 -0.162 0.000 1.075 99 I CA 1.608 62.742 61.300 -0.276 0.000 1.334 99 I CB -0.588 37.354 38.000 -0.096 0.000 1.040 99 I HN 0.056 nan 8.210 nan 0.000 0.405 100 K N 0.626 120.990 120.400 -0.061 0.000 2.281 100 K HA -0.147 4.179 4.320 0.009 0.000 0.203 100 K C 2.142 178.737 176.600 -0.009 0.000 1.046 100 K CA 1.701 57.980 56.287 -0.013 0.000 0.938 100 K CB -0.164 32.341 32.500 0.008 0.000 0.737 100 K HN 0.455 nan 8.250 nan 0.000 0.458 101 S N -0.713 114.959 115.700 -0.046 0.000 2.528 101 S HA -0.001 4.474 4.470 0.009 0.000 0.219 101 S C 1.953 176.547 174.600 -0.009 0.000 0.985 101 S CA 0.185 58.378 58.200 -0.012 0.000 0.914 101 S CB 0.059 63.257 63.200 -0.003 0.000 0.776 101 S HN -0.056 nan 8.310 nan 0.000 0.526 102 V N 2.917 122.774 119.914 -0.096 0.000 2.255 102 V HA 0.024 4.150 4.120 0.009 0.000 0.243 102 V C -0.359 175.809 176.094 0.124 0.000 1.038 102 V CA 1.439 63.729 62.300 -0.017 0.000 1.008 102 V CB -1.588 30.157 31.823 -0.130 0.000 0.645 102 V HN 0.332 nan 8.190 nan 0.000 0.449 103 P HA -0.147 nan 4.420 nan 0.000 0.214 103 P C -1.356 175.974 177.300 0.051 0.000 1.169 103 P CA 2.289 65.409 63.100 0.034 0.000 0.908 103 P CB -1.324 30.402 31.700 0.044 0.000 0.791 104 P HA -0.207 nan 4.420 nan 0.000 0.216 104 P C 1.500 178.871 177.300 0.119 0.000 1.154 104 P CA 1.197 64.344 63.100 0.077 0.000 0.865 104 P CB -0.524 31.230 31.700 0.091 0.000 0.789 105 F N -0.200 119.783 119.950 0.056 0.000 2.069 105 F HA -0.196 4.336 4.527 0.009 0.000 0.298 105 F C 1.892 177.805 175.800 0.187 0.000 1.113 105 F CA 1.534 59.619 58.000 0.141 0.000 1.214 105 F CB -1.001 38.092 39.000 0.154 0.000 0.978 105 F HN -0.239 nan 8.300 nan 0.000 0.474 106 L N -0.033 121.289 121.223 0.166 0.000 2.046 106 L HA -0.160 4.185 4.340 0.009 0.000 0.208 106 L C 2.474 179.373 176.870 0.048 0.000 1.077 106 L CA 1.482 56.394 54.840 0.121 0.000 0.747 106 L CB -1.300 40.805 42.059 0.076 0.000 0.896 106 L HN -0.008 nan 8.230 nan 0.000 0.432 107 R N -0.836 119.654 120.500 -0.016 0.000 2.091 107 R HA -0.111 4.235 4.340 0.009 0.000 0.238 107 R C 2.291 178.521 176.300 -0.117 0.000 1.136 107 R CA 1.782 57.846 56.100 -0.060 0.000 0.959 107 R CB -1.033 29.236 30.300 -0.052 0.000 0.856 107 R HN 0.283 nan 8.270 nan 0.000 0.437 108 T N -0.231 114.208 114.554 -0.191 0.000 2.867 108 T HA -0.078 4.277 4.350 0.009 0.000 0.268 108 T C 0.971 175.374 174.700 -0.494 0.000 1.057 108 T CA 1.197 63.084 62.100 -0.355 0.000 1.136 108 T CB -0.176 68.400 68.868 -0.487 0.000 0.874 108 T HN 0.339 nan 8.240 nan 0.000 0.466 109 H N -0.577 118.411 119.070 -0.137 0.000 2.551 109 H HA 0.341 4.903 4.556 0.009 0.000 0.271 109 H C 1.881 177.060 175.328 -0.248 0.000 0.984 109 H CA 0.604 56.576 56.048 -0.126 0.000 1.164 109 H CB 0.419 30.150 29.762 -0.051 0.000 1.437 109 H HN 0.511 nan 8.280 nan 0.000 0.550 110 G N 0.753 109.470 108.800 -0.138 0.000 2.157 110 G HA2 -0.247 3.718 3.960 0.009 0.000 0.239 110 G HA3 -0.247 3.718 3.960 0.009 0.000 0.239 110 G C -0.122 174.606 174.900 -0.288 0.000 0.982 110 G CA -0.337 44.627 45.100 -0.227 0.000 0.650 110 G HN 0.171 nan 8.290 nan 0.000 0.527 111 F N 1.255 121.123 119.950 -0.137 0.000 2.418 111 F HA 0.404 4.936 4.527 0.009 0.000 0.341 111 F C 1.369 177.107 175.800 -0.103 0.000 1.120 111 F CA -0.008 57.916 58.000 -0.126 0.000 1.232 111 F CB 0.783 39.703 39.000 -0.133 0.000 1.175 111 F HN -0.025 nan 8.300 nan 0.000 0.569 112 D N 1.055 121.533 120.400 0.130 0.000 2.349 112 D HA 0.238 4.883 4.640 0.009 0.000 0.214 112 D C 0.744 177.070 176.300 0.043 0.000 1.063 112 D CA 0.473 54.501 54.000 0.046 0.000 0.847 112 D CB 0.678 41.497 40.800 0.031 0.000 0.933 112 D HN 0.638 nan 8.370 nan 0.000 0.513 113 G N 0.462 109.317 108.800 0.092 0.000 2.368 113 G HA2 0.386 4.351 3.960 0.009 0.000 0.293 113 G HA3 0.386 4.351 3.960 0.009 0.000 0.293 113 G C -2.187 172.769 174.900 0.094 0.000 1.467 113 G CA -0.846 44.289 45.100 0.058 0.000 0.804 113 G HN 0.062 nan 8.290 nan 0.000 0.535 114 L N 0.213 121.541 121.223 0.174 0.000 2.325 114 L HA 0.860 5.205 4.340 0.009 0.000 0.278 114 L C -1.039 175.924 176.870 0.154 0.000 1.023 114 L CA -0.604 54.346 54.840 0.184 0.000 0.811 114 L CB 2.085 44.335 42.059 0.319 0.000 1.249 114 L HN 0.588 nan 8.230 nan 0.000 0.431 115 D N 3.722 124.203 120.400 0.135 0.000 2.492 115 D HA 0.334 4.979 4.640 0.009 0.000 0.248 115 D C -1.224 175.177 176.300 0.168 0.000 1.101 115 D CA -0.193 53.876 54.000 0.115 0.000 0.840 115 D CB 1.083 41.971 40.800 0.147 0.000 1.209 115 D HN 0.537 nan 8.370 nan 0.000 0.524 116 L N 3.293 124.590 121.223 0.124 0.000 2.295 116 L HA 0.499 4.844 4.340 0.009 0.000 0.288 116 L C 0.518 177.419 176.870 0.052 0.000 1.079 116 L CA -0.633 54.283 54.840 0.126 0.000 0.830 116 L CB 1.125 43.252 42.059 0.114 0.000 1.200 116 L HN 0.582 nan 8.230 nan 0.000 0.438 117 A N 4.499 127.333 122.820 0.024 0.000 3.264 117 A HA 0.091 4.416 4.320 0.009 0.000 0.299 117 A C -0.269 177.108 177.584 -0.345 0.000 1.272 117 A CA -0.513 51.456 52.037 -0.112 0.000 1.030 117 A CB -0.217 18.786 19.000 0.004 0.000 1.102 117 A HN 0.752 nan 8.150 nan 0.000 0.615 118 W N 2.054 122.908 121.300 -0.743 0.000 2.655 118 W HA 0.205 4.870 4.660 0.008 0.000 0.333 118 W C -0.778 175.358 176.519 -0.639 0.000 1.382 118 W CA -0.505 56.146 57.345 -1.158 0.000 1.398 118 W CB -0.055 28.710 29.460 -1.159 0.000 1.481 118 W HN 0.335 nan 8.180 nan 0.000 0.526 119 L N 9.631 130.749 121.223 -0.176 0.000 2.448 119 L HA 0.046 4.391 4.340 0.009 0.000 0.278 119 L C -0.416 176.243 176.870 -0.351 0.000 1.201 119 L CA -0.088 54.449 54.840 -0.504 0.000 1.036 119 L CB -1.030 40.580 42.059 -0.748 0.000 1.325 119 L HN 0.443 nan 8.230 nan 0.000 0.441 120 Y N 0.691 120.969 120.300 -0.038 0.000 2.805 120 Y HA -0.171 4.384 4.550 0.008 0.000 0.044 120 Y C -2.297 173.428 175.900 -0.291 0.000 2.040 120 Y CA -1.267 56.762 58.100 -0.118 0.000 1.187 120 Y CB -1.081 37.387 38.460 0.013 0.000 1.859 120 Y HN 0.472 nan 8.280 nan 0.000 0.293 121 P HA 0.274 nan 4.420 nan 0.000 0.277 121 P C 0.571 177.643 177.300 -0.380 0.000 1.240 121 P CA 0.186 62.785 63.100 -0.835 0.000 0.798 121 P CB 0.955 31.767 31.700 -1.479 0.000 0.979 122 G N 0.718 109.410 108.800 -0.181 0.000 2.532 122 G HA2 0.147 4.113 3.960 0.009 0.000 0.291 122 G HA3 0.147 4.113 3.960 0.009 0.000 0.291 122 G C 0.834 175.657 174.900 -0.128 0.000 1.349 122 G CA -0.505 44.537 45.100 -0.097 0.000 1.038 122 G HN 0.445 nan 8.290 nan 0.000 0.518 123 R N -0.660 119.796 120.500 -0.073 0.000 2.105 123 R HA -0.048 4.297 4.340 0.009 0.000 0.239 123 R C 2.428 178.693 176.300 -0.059 0.000 1.135 123 R CA 1.205 57.264 56.100 -0.068 0.000 0.967 123 R CB -0.139 30.139 30.300 -0.037 0.000 0.861 123 R HN 0.474 nan 8.270 nan 0.000 0.442 124 R N -0.027 120.462 120.500 -0.019 0.000 2.193 124 R HA -0.036 4.309 4.340 0.009 0.000 0.213 124 R C 0.913 177.246 176.300 0.055 0.000 1.055 124 R CA 1.017 57.132 56.100 0.025 0.000 0.995 124 R CB 0.072 30.414 30.300 0.071 0.000 0.893 124 R HN 0.369 nan 8.270 nan 0.000 0.459 125 D N 0.576 120.982 120.400 0.010 0.000 2.327 125 D HA -0.059 4.587 4.640 0.009 0.000 0.205 125 D C 1.579 177.785 176.300 -0.156 0.000 0.989 125 D CA 0.306 54.330 54.000 0.040 0.000 0.873 125 D CB 0.041 40.843 40.800 0.002 0.000 0.955 125 D HN 0.119 nan 8.370 nan 0.000 0.515 126 K N 1.566 121.820 120.400 -0.243 0.000 2.071 126 K HA -0.259 4.066 4.320 0.009 0.000 0.217 126 K C 2.115 178.594 176.600 -0.201 0.000 1.054 126 K CA 1.361 57.495 56.287 -0.256 0.000 0.937 126 K CB 0.063 32.448 32.500 -0.192 0.000 0.719 126 K HN -0.034 nan 8.250 nan 0.000 0.454 127 R N -0.484 119.866 120.500 -0.250 0.000 2.081 127 R HA -0.151 4.194 4.340 0.009 0.000 0.235 127 R C 2.283 178.428 176.300 -0.258 0.000 1.131 127 R CA 1.794 57.721 56.100 -0.288 0.000 0.960 127 R CB -0.253 29.799 30.300 -0.413 0.000 0.856 127 R HN 0.486 nan 8.270 nan 0.000 0.436 128 H N 0.589 119.687 119.070 0.047 0.000 2.363 128 H HA -0.125 4.436 4.556 0.009 0.000 0.301 128 H C 2.081 177.501 175.328 0.153 0.000 1.074 128 H CA 0.921 57.037 56.048 0.112 0.000 1.354 128 H CB -0.422 29.443 29.762 0.171 0.000 1.397 128 H HN 0.180 nan 8.280 nan 0.000 0.516 129 L N 1.245 122.575 121.223 0.178 0.000 2.081 129 L HA -0.171 4.175 4.340 0.009 0.000 0.212 129 L C 1.706 178.635 176.870 0.098 0.000 1.080 129 L CA 1.762 56.673 54.840 0.118 0.000 0.754 129 L CB -0.944 40.921 42.059 -0.324 0.000 0.893 129 L HN 0.179 nan 8.230 nan 0.000 0.433 130 T N -0.218 114.360 114.554 0.040 0.000 2.777 130 T HA -0.125 4.230 4.350 0.009 0.000 0.266 130 T C 1.782 176.524 174.700 0.071 0.000 1.040 130 T CA 1.925 64.058 62.100 0.055 0.000 1.141 130 T CB -0.324 68.559 68.868 0.024 0.000 0.868 130 T HN 0.495 nan 8.240 nan 0.000 0.444 131 T N 2.758 117.359 114.554 0.078 0.000 2.720 131 T HA -0.075 4.281 4.350 0.009 0.000 0.268 131 T C 1.896 176.639 174.700 0.071 0.000 1.037 131 T CA 0.888 63.032 62.100 0.073 0.000 1.144 131 T CB -0.589 68.349 68.868 0.117 0.000 0.864 131 T HN 0.118 nan 8.240 nan 0.000 0.444 132 L N 1.560 122.864 121.223 0.135 0.000 1.970 132 L HA -0.079 4.267 4.340 0.009 0.000 0.212 132 L C 2.544 179.454 176.870 0.066 0.000 1.071 132 L CA 1.586 56.514 54.840 0.148 0.000 0.751 132 L CB -0.972 41.246 42.059 0.264 0.000 0.889 132 L HN 0.093 nan 8.230 nan 0.000 0.432 133 V N -0.132 119.825 119.914 0.073 0.000 2.282 133 V HA -0.364 3.761 4.120 0.009 0.000 0.249 133 V C 2.697 178.734 176.094 -0.094 0.000 1.057 133 V CA 2.232 64.545 62.300 0.023 0.000 1.032 133 V CB -0.677 31.200 31.823 0.090 0.000 0.645 133 V HN 0.479 nan 8.190 nan 0.000 0.447 134 K N -0.274 120.038 120.400 -0.147 0.000 1.969 134 K HA -0.221 4.104 4.320 0.009 0.000 0.216 134 K C 2.207 178.638 176.600 -0.281 0.000 1.048 134 K CA 2.098 58.146 56.287 -0.398 0.000 0.948 134 K CB -0.290 32.044 32.500 -0.275 0.000 0.726 134 K HN 0.548 nan 8.250 nan 0.000 0.442 135 E N 0.367 120.475 120.200 -0.152 0.000 2.118 135 E HA -0.247 4.108 4.350 0.009 0.000 0.195 135 E C 1.935 178.443 176.600 -0.152 0.000 0.992 135 E CA 1.426 57.759 56.400 -0.112 0.000 0.804 135 E CB -0.123 29.550 29.700 -0.045 0.000 0.741 135 E HN 0.206 nan 8.360 nan 0.000 0.458 136 M N 1.394 120.877 119.600 -0.195 0.000 2.067 136 M HA -0.180 4.305 4.480 0.009 0.000 0.260 136 M C 2.049 178.018 176.300 -0.553 0.000 1.069 136 M CA 1.733 56.814 55.300 -0.366 0.000 1.117 136 M CB -0.018 32.371 32.600 -0.353 0.000 1.334 136 M HN -0.210 nan 8.290 nan 0.000 0.407 137 K N 0.261 120.422 120.400 -0.399 0.000 2.148 137 K HA 0.075 4.400 4.320 0.009 0.000 0.204 137 K C 1.753 178.281 176.600 -0.120 0.000 1.050 137 K CA 1.651 57.776 56.287 -0.269 0.000 0.942 137 K CB -0.715 31.713 32.500 -0.121 0.000 0.724 137 K HN 0.427 nan 8.250 nan 0.000 0.446 138 A N 0.324 123.061 122.820 -0.139 0.000 1.969 138 A HA -0.141 4.184 4.320 0.009 0.000 0.218 138 A C 2.093 179.672 177.584 -0.009 0.000 1.169 138 A CA 1.842 53.842 52.037 -0.062 0.000 0.635 138 A CB -0.558 18.395 19.000 -0.079 0.000 0.810 138 A HN 0.478 nan 8.150 nan 0.000 0.445 139 E N -0.592 119.587 120.200 -0.034 0.000 2.046 139 E HA -0.110 4.245 4.350 0.009 0.000 0.190 139 E C 1.535 178.264 176.600 0.216 0.000 0.982 139 E CA 1.134 57.565 56.400 0.051 0.000 0.800 139 E CB -0.416 29.290 29.700 0.011 0.000 0.756 139 E HN 0.461 nan 8.360 nan 0.000 0.449 140 F N 0.670 120.617 119.950 -0.005 0.000 2.202 140 F HA -0.117 4.415 4.527 0.009 0.000 0.301 140 F C 2.101 177.909 175.800 0.013 0.000 1.082 140 F CA 0.630 58.634 58.000 0.007 0.000 1.313 140 F CB -0.566 38.443 39.000 0.016 0.000 1.024 140 F HN 0.150 nan 8.300 nan 0.000 0.495 141 I N -0.499 120.194 120.570 0.205 0.000 2.286 141 I HA -0.230 3.945 4.170 0.009 0.000 0.245 141 I C 2.520 178.690 176.117 0.087 0.000 1.104 141 I CA 0.991 62.363 61.300 0.121 0.000 1.397 141 I CB -0.827 37.224 38.000 0.085 0.000 1.072 141 I HN 0.081 nan 8.210 nan 0.000 0.417 142 R N 1.024 121.573 120.500 0.081 0.000 2.148 142 R HA -0.151 4.194 4.340 0.009 0.000 0.227 142 R C 2.146 178.479 176.300 0.055 0.000 1.103 142 R CA 1.012 57.147 56.100 0.057 0.000 0.983 142 R CB -0.031 30.298 30.300 0.047 0.000 0.874 142 R HN 0.235 nan 8.270 nan 0.000 0.451 143 E N -0.091 120.153 120.200 0.074 0.000 2.435 143 E HA -0.038 4.317 4.350 0.009 0.000 0.195 143 E C 0.917 177.531 176.600 0.024 0.000 1.029 143 E CA 0.673 57.102 56.400 0.049 0.000 0.865 143 E CB 0.349 30.085 29.700 0.060 0.000 0.833 143 E HN 0.451 nan 8.360 nan 0.000 0.510 144 A N 0.341 123.180 122.820 0.031 0.000 2.218 144 A HA -0.002 4.323 4.320 0.009 0.000 0.209 144 A C 1.830 179.423 177.584 0.015 0.000 1.168 144 A CA 0.082 52.128 52.037 0.015 0.000 0.804 144 A CB -0.103 18.912 19.000 0.024 0.000 0.834 144 A HN 0.183 nan 8.150 nan 0.000 0.482 145 Q N -0.510 119.302 119.800 0.021 0.000 2.291 145 Q HA -0.051 4.294 4.340 0.009 0.000 0.206 145 Q C 1.866 177.872 176.000 0.010 0.000 0.976 145 Q CA 0.966 56.779 55.803 0.017 0.000 0.875 145 Q CB -0.246 28.504 28.738 0.020 0.000 0.927 145 Q HN 0.677 nan 8.270 nan 0.000 0.450 146 A N -0.281 122.543 122.820 0.007 0.000 2.252 146 A HA 0.246 4.571 4.320 0.009 0.000 0.207 146 A C 1.488 179.070 177.584 -0.003 0.000 1.194 146 A CA 0.824 52.862 52.037 0.001 0.000 0.809 146 A CB -0.452 18.547 19.000 -0.001 0.000 0.814 146 A HN 0.470 nan 8.150 nan 0.000 0.482 147 G N -1.114 107.685 108.800 -0.002 0.000 2.225 147 G HA2 -0.273 3.692 3.960 0.009 0.000 0.254 147 G HA3 -0.273 3.692 3.960 0.009 0.000 0.254 147 G C 0.562 175.456 174.900 -0.010 0.000 0.988 147 G CA 0.693 45.790 45.100 -0.005 0.000 0.625 147 G HN 1.294 nan 8.290 nan 0.000 0.527 148 T N -0.777 113.768 114.554 -0.015 0.000 2.899 148 T HA 0.593 4.948 4.350 0.009 0.000 0.284 148 T C 0.161 174.847 174.700 -0.023 0.000 1.004 148 T CA -0.038 62.047 62.100 -0.024 0.000 1.043 148 T CB 2.440 71.287 68.868 -0.034 0.000 1.013 148 T HN 0.415 nan 8.240 nan 0.000 0.518 149 E N 0.950 121.133 120.200 -0.027 0.000 2.452 149 E HA -0.044 4.311 4.350 0.009 0.000 0.261 149 E C 0.276 176.858 176.600 -0.030 0.000 0.987 149 E CA -0.116 56.271 56.400 -0.021 0.000 0.926 149 E CB 0.467 30.153 29.700 -0.022 0.000 0.934 149 E HN 0.607 nan 8.360 nan 0.000 0.452 150 Q N 4.056 123.850 119.800 -0.010 0.000 2.300 150 Q HA 0.023 4.368 4.340 0.009 0.000 0.280 150 Q C -0.572 175.399 176.000 -0.049 0.000 1.033 150 Q CA -0.195 55.601 55.803 -0.012 0.000 0.903 150 Q CB 0.519 29.282 28.738 0.042 0.000 1.195 150 Q HN 0.536 nan 8.270 nan 0.000 0.386 151 L N 4.501 125.616 121.223 -0.180 0.000 2.461 151 L HA 0.084 4.429 4.340 0.009 0.000 0.272 151 L C 0.123 176.935 176.870 -0.097 0.000 1.197 151 L CA -0.101 54.550 54.840 -0.315 0.000 0.836 151 L CB 0.220 41.728 42.059 -0.918 0.000 1.105 151 L HN 0.637 nan 8.230 nan 0.000 0.477 152 L N 3.014 124.254 121.223 0.029 0.000 2.439 152 L HA 0.497 4.842 4.340 0.009 0.000 0.259 152 L C -0.473 176.579 176.870 0.304 0.000 1.129 152 L CA -0.524 54.434 54.840 0.196 0.000 0.803 152 L CB 1.338 43.542 42.059 0.241 0.000 1.161 152 L HN 0.375 nan 8.230 nan 0.000 0.462 153 L N 1.251 122.624 121.223 0.251 0.000 2.464 153 L HA 0.675 5.020 4.340 0.009 0.000 0.266 153 L C -0.598 176.215 176.870 -0.096 0.000 0.965 153 L CA 0.145 55.092 54.840 0.180 0.000 0.833 153 L CB 1.965 44.125 42.059 0.168 0.000 1.296 153 L HN 0.730 nan 8.230 nan 0.000 0.405 154 S N 3.213 118.776 115.700 -0.228 0.000 2.651 154 S HA 1.044 5.519 4.470 0.009 0.000 0.279 154 S C -0.976 173.484 174.600 -0.234 0.000 1.148 154 S CA -0.250 57.634 58.200 -0.527 0.000 0.837 154 S CB 1.714 64.063 63.200 -1.418 0.000 1.138 154 S HN 1.422 nan 8.310 nan 0.000 0.478 155 A N 0.148 122.848 122.820 -0.200 0.000 2.486 155 A HA 0.905 5.231 4.320 0.009 0.000 0.300 155 A C -0.462 177.123 177.584 0.003 0.000 1.048 155 A CA -0.516 51.495 52.037 -0.043 0.000 0.696 155 A CB 1.336 20.333 19.000 -0.005 0.000 1.278 155 A HN 1.853 nan 8.150 nan 0.000 0.405 156 A N 1.457 124.307 122.820 0.050 0.000 2.260 156 A HA 0.635 4.960 4.320 0.009 0.000 0.308 156 A C -0.454 177.125 177.584 -0.009 0.000 1.254 156 A CA -0.317 51.759 52.037 0.065 0.000 0.874 156 A CB 0.195 19.233 19.000 0.064 0.000 1.153 156 A HN 1.163 nan 8.150 nan 0.000 0.527 157 V N 2.182 122.070 119.914 -0.045 0.000 2.628 157 V HA 0.449 4.574 4.120 0.009 0.000 0.306 157 V C 0.945 176.967 176.094 -0.119 0.000 1.045 157 V CA -0.565 61.640 62.300 -0.159 0.000 0.905 157 V CB 1.900 33.510 31.823 -0.355 0.000 0.997 157 V HN 1.013 nan 8.190 nan 0.000 0.436 158 S N 2.467 118.134 115.700 -0.055 0.000 2.566 158 S HA 0.314 4.789 4.470 0.009 0.000 0.280 158 S C 0.941 175.461 174.600 -0.133 0.000 1.343 158 S CA 0.399 58.598 58.200 -0.001 0.000 1.036 158 S CB 1.013 64.180 63.200 -0.056 0.000 0.866 158 S HN 1.120 nan 8.310 nan 0.000 0.526 159 A N 3.135 125.890 122.820 -0.107 0.000 2.469 159 A HA 0.490 4.816 4.320 0.009 0.000 0.245 159 A C 0.833 178.516 177.584 0.165 0.000 1.221 159 A CA 0.209 52.255 52.037 0.016 0.000 0.946 159 A CB -0.196 18.792 19.000 -0.020 0.000 1.049 159 A HN 0.941 nan 8.150 nan 0.000 0.529 160 G N -0.012 108.814 108.800 0.043 0.000 2.333 160 G HA2 0.349 4.314 3.960 0.009 0.000 0.290 160 G HA3 0.349 4.314 3.960 0.009 0.000 0.290 160 G C 0.771 175.665 174.900 -0.010 0.000 1.150 160 G CA -0.354 44.789 45.100 0.072 0.000 0.895 160 G HN 0.065 nan 8.290 nan 0.000 0.444 161 K N 2.423 122.782 120.400 -0.069 0.000 2.077 161 K HA -0.176 4.149 4.320 0.009 0.000 0.213 161 K C 2.225 178.693 176.600 -0.220 0.000 1.051 161 K CA 1.329 57.441 56.287 -0.293 0.000 0.929 161 K CB -0.174 31.948 32.500 -0.630 0.000 0.715 161 K HN 0.685 nan 8.250 nan 0.000 0.451 162 I N 0.231 120.699 120.570 -0.170 0.000 2.202 162 I HA -0.269 3.906 4.170 0.009 0.000 0.242 162 I C 2.447 178.532 176.117 -0.055 0.000 1.091 162 I CA 1.134 62.365 61.300 -0.114 0.000 1.368 162 I CB -0.418 37.527 38.000 -0.091 0.000 1.058 162 I HN 0.132 nan 8.210 nan 0.000 0.410 163 A N 1.290 124.079 122.820 -0.053 0.000 1.883 163 A HA -0.207 4.118 4.320 0.009 0.000 0.217 163 A C 2.270 179.945 177.584 0.152 0.000 1.186 163 A CA 1.645 53.673 52.037 -0.015 0.000 0.624 163 A CB -0.895 18.034 19.000 -0.118 0.000 0.822 163 A HN 0.395 nan 8.150 nan 0.000 0.444 164 I N -0.118 120.545 120.570 0.155 0.000 2.163 164 I HA -0.254 3.921 4.170 0.009 0.000 0.243 164 I C 1.862 178.120 176.117 0.235 0.000 1.085 164 I CA 1.601 63.057 61.300 0.260 0.000 1.347 164 I CB -0.533 37.579 38.000 0.186 0.000 1.044 164 I HN 0.264 nan 8.210 nan 0.000 0.408 165 D N 0.391 120.875 120.400 0.141 0.000 2.117 165 D HA -0.165 4.480 4.640 0.009 0.000 0.198 165 D C 2.177 178.498 176.300 0.036 0.000 0.982 165 D CA 0.925 54.983 54.000 0.096 0.000 0.828 165 D CB -0.305 40.526 40.800 0.052 0.000 0.967 165 D HN 0.283 nan 8.370 nan 0.000 0.464 166 R N 0.429 120.932 120.500 0.006 0.000 2.070 166 R HA -0.067 4.278 4.340 0.009 0.000 0.232 166 R C 1.319 177.556 176.300 -0.103 0.000 1.138 166 R CA 1.727 57.801 56.100 -0.045 0.000 0.936 166 R CB -0.222 30.044 30.300 -0.056 0.000 0.839 166 R HN 0.166 nan 8.270 nan 0.000 0.429 167 G N -0.729 107.962 108.800 -0.183 0.000 4.432 167 G HA2 0.247 4.213 3.960 0.009 0.000 0.294 167 G HA3 0.247 4.213 3.960 0.009 0.000 0.294 167 G C -1.258 173.268 174.900 -0.623 0.000 1.141 167 G CA -0.323 44.531 45.100 -0.410 0.000 0.895 167 G HN 0.166 nan 8.290 nan 0.000 0.548 168 Y N 0.131 120.363 120.300 -0.113 0.000 2.332 168 Y HA 0.321 4.876 4.550 0.009 0.000 0.325 168 Y C -0.974 174.882 175.900 -0.073 0.000 1.054 168 Y CA -1.620 56.418 58.100 -0.103 0.000 1.119 168 Y CB 2.285 40.699 38.460 -0.076 0.000 1.168 168 Y HN 0.060 nan 8.280 nan 0.000 0.439 169 D N 4.259 124.700 120.400 0.068 0.000 2.564 169 D HA 0.174 4.819 4.640 0.009 0.000 0.226 169 D C 1.024 177.346 176.300 0.037 0.000 1.149 169 D CA 0.073 54.089 54.000 0.027 0.000 0.994 169 D CB 0.314 41.112 40.800 -0.004 0.000 1.029 169 D HN 0.427 nan 8.370 nan 0.000 0.517 170 I N 1.913 122.502 120.570 0.033 0.000 2.151 170 I HA -0.269 3.907 4.170 0.009 0.000 0.243 170 I C 2.283 178.381 176.117 -0.031 0.000 1.080 170 I CA 0.972 62.269 61.300 -0.005 0.000 1.339 170 I CB -1.343 36.632 38.000 -0.042 0.000 1.039 170 I HN 0.354 nan 8.210 nan 0.000 0.409 171 A N -0.100 122.694 122.820 -0.043 0.000 1.978 171 A HA -0.211 4.114 4.320 0.009 0.000 0.220 171 A C 2.237 179.786 177.584 -0.059 0.000 1.170 171 A CA 1.313 53.316 52.037 -0.055 0.000 0.636 171 A CB -0.342 18.625 19.000 -0.055 0.000 0.810 171 A HN 0.437 nan 8.150 nan 0.000 0.448 172 Q N -0.188 119.590 119.800 -0.035 0.000 1.984 172 Q HA -0.054 4.291 4.340 0.009 0.000 0.196 172 Q C 2.218 178.187 176.000 -0.051 0.000 0.975 172 Q CA 1.603 57.389 55.803 -0.028 0.000 0.827 172 Q CB -0.617 28.136 28.738 0.025 0.000 0.894 172 Q HN 0.918 nan 8.270 nan 0.000 0.438 173 I N -1.485 119.094 120.570 0.015 0.000 3.083 173 I HA -0.049 4.126 4.170 0.009 0.000 0.273 173 I C 1.518 177.622 176.117 -0.020 0.000 1.297 173 I CA 0.738 62.065 61.300 0.045 0.000 1.452 173 I CB -0.084 37.963 38.000 0.079 0.000 1.078 173 I HN -0.148 nan 8.210 nan 0.000 0.484 174 S N 1.340 117.000 115.700 -0.067 0.000 2.436 174 S HA 0.067 4.542 4.470 0.009 0.000 0.228 174 S C 1.951 176.490 174.600 -0.101 0.000 1.014 174 S CA 0.608 58.772 58.200 -0.060 0.000 0.950 174 S CB -0.142 63.025 63.200 -0.054 0.000 0.784 174 S HN 0.561 nan 8.310 nan 0.000 0.504 175 R N 0.377 120.740 120.500 -0.229 0.000 2.189 175 R HA 0.060 4.406 4.340 0.009 0.000 0.218 175 R C 1.383 177.483 176.300 -0.332 0.000 1.074 175 R CA 0.952 56.858 56.100 -0.323 0.000 0.991 175 R CB -0.162 29.845 30.300 -0.489 0.000 0.883 175 R HN 0.458 nan 8.270 nan 0.000 0.457 176 H N -0.593 118.484 119.070 0.011 0.000 2.750 176 H HA 0.222 4.783 4.556 0.009 0.000 0.263 176 H C 0.412 175.746 175.328 0.010 0.000 0.964 176 H CA 0.034 56.088 56.048 0.009 0.000 1.205 176 H CB 0.443 30.202 29.762 -0.005 0.000 1.454 176 H HN 0.021 nan 8.280 nan 0.000 0.503 177 L N 1.770 123.041 121.223 0.080 0.000 2.326 177 L HA 0.096 4.441 4.340 0.009 0.000 0.278 177 L C 1.076 177.979 176.870 0.056 0.000 1.092 177 L CA -0.365 54.496 54.840 0.036 0.000 0.810 177 L CB 1.280 43.334 42.059 -0.009 0.000 1.153 177 L HN -0.039 nan 8.230 nan 0.000 0.439 178 D N 2.255 122.697 120.400 0.069 0.000 2.224 178 D HA 0.003 4.648 4.640 0.009 0.000 0.205 178 D C -0.217 176.275 176.300 0.319 0.000 0.965 178 D CA 1.331 55.445 54.000 0.190 0.000 0.852 178 D CB 0.243 41.205 40.800 0.270 0.000 0.947 178 D HN 0.339 nan 8.370 nan 0.000 0.494 179 F N -1.419 118.550 119.950 0.031 0.000 2.725 179 F HA 0.471 5.003 4.527 0.009 0.000 0.309 179 F C -1.790 174.028 175.800 0.029 0.000 1.132 179 F CA -1.409 56.599 58.000 0.013 0.000 0.957 179 F CB 0.677 39.664 39.000 -0.022 0.000 1.286 179 F HN -0.376 nan 8.300 nan 0.000 0.440 180 I N 2.138 122.824 120.570 0.193 0.000 2.433 180 I HA 0.530 4.705 4.170 0.009 0.000 0.292 180 I C -0.713 175.517 176.117 0.190 0.000 1.001 180 I CA -0.882 60.471 61.300 0.087 0.000 1.119 180 I CB 2.316 40.336 38.000 0.033 0.000 1.289 180 I HN 0.653 nan 8.210 nan 0.000 0.438 181 S N 6.675 122.481 115.700 0.175 0.000 2.433 181 S HA 0.533 5.008 4.470 0.009 0.000 0.310 181 S C -0.333 174.336 174.600 0.115 0.000 1.097 181 S CA -0.629 57.707 58.200 0.226 0.000 1.103 181 S CB 1.118 64.526 63.200 0.346 0.000 0.992 181 S HN 0.376 nan 8.310 nan 0.000 0.469 182 L N 3.576 124.855 121.223 0.094 0.000 2.290 182 L HA 0.327 4.672 4.340 0.009 0.000 0.284 182 L C 0.113 176.939 176.870 -0.075 0.000 1.078 182 L CA -0.457 54.390 54.840 0.012 0.000 0.815 182 L CB 0.616 42.701 42.059 0.043 0.000 1.162 182 L HN 0.576 nan 8.230 nan 0.000 0.435 183 L N 4.131 125.223 121.223 -0.219 0.000 2.650 183 L HA 0.036 4.381 4.340 0.009 0.000 0.239 183 L C 0.898 177.325 176.870 -0.738 0.000 1.412 183 L CA -0.142 54.333 54.840 -0.609 0.000 1.219 183 L CB -0.860 40.946 42.059 -0.422 0.000 1.534 183 L HN 0.691 nan 8.230 nan 0.000 0.430 184 T N -2.816 111.473 114.554 -0.441 0.000 4.029 184 T HA 0.049 4.404 4.350 0.009 0.000 0.226 184 T C 0.441 175.037 174.700 -0.174 0.000 0.838 184 T CA -0.164 61.793 62.100 -0.239 0.000 0.907 184 T CB -0.822 68.099 68.868 0.088 0.000 1.296 184 T HN 0.549 nan 8.240 nan 0.000 0.711 185 Y N -2.381 117.778 120.300 -0.236 0.000 2.858 185 Y HA 0.492 5.048 4.550 0.009 0.000 0.270 185 Y C -0.034 175.869 175.900 0.005 0.000 1.063 185 Y CA -1.528 56.523 58.100 -0.082 0.000 1.263 185 Y CB -0.130 38.374 38.460 0.075 0.000 1.378 185 Y HN 0.304 nan 8.280 nan 0.000 0.578 186 D N 0.465 120.709 120.400 -0.260 0.000 2.863 186 D HA 0.312 4.957 4.640 0.009 0.000 0.323 186 D C -0.139 176.034 176.300 -0.212 0.000 1.286 186 D CA -0.314 53.647 54.000 -0.065 0.000 0.921 186 D CB -0.335 40.462 40.800 -0.006 0.000 1.024 186 D HN 0.146 nan 8.370 nan 0.000 0.505 187 F N -0.309 119.768 119.950 0.212 0.000 2.622 187 F HA 0.244 4.776 4.527 0.008 0.000 0.288 187 F C 1.270 177.169 175.800 0.164 0.000 1.120 187 F CA 0.125 58.210 58.000 0.142 0.000 1.423 187 F CB 0.062 39.129 39.000 0.112 0.000 1.127 187 F HN 0.260 nan 8.300 nan 0.000 0.588 188 H N -1.026 118.257 119.070 0.356 0.000 2.812 188 H HA 0.611 5.172 4.556 0.009 0.000 0.355 188 H C 0.610 176.107 175.328 0.283 0.000 1.207 188 H CA 0.326 56.547 56.048 0.288 0.000 1.217 188 H CB 1.707 31.650 29.762 0.301 0.000 1.874 188 H HN 0.241 nan 8.280 nan 0.000 0.581 189 G N 0.388 109.494 108.800 0.511 0.000 2.594 189 G HA2 -0.008 3.958 3.960 0.009 0.000 0.217 189 G HA3 -0.008 3.958 3.960 0.009 0.000 0.217 189 G C 0.228 175.198 174.900 0.118 0.000 1.163 189 G CA 0.664 45.945 45.100 0.301 0.000 1.074 189 G HN 1.499 nan 8.290 nan 0.000 0.589 190 A N -1.435 121.410 122.820 0.042 0.000 2.642 190 A HA 0.033 4.359 4.320 0.009 0.000 0.307 190 A C 0.860 178.613 177.584 0.282 0.000 1.512 190 A CA 2.219 54.343 52.037 0.144 0.000 0.861 190 A CB -2.218 16.860 19.000 0.130 0.000 0.991 190 A HN 2.438 nan 8.150 nan 0.000 0.449 191 W N -3.109 118.241 121.300 0.083 0.000 3.177 191 W HA -0.058 4.606 4.660 0.007 0.000 0.443 191 W C 0.594 177.134 176.519 0.036 0.000 1.835 191 W CA 1.189 58.582 57.345 0.080 0.000 0.479 191 W CB -1.162 28.326 29.460 0.047 0.000 2.862 191 W HN 0.949 nan 8.180 nan 0.000 0.456 192 R N 2.069 122.696 120.500 0.211 0.000 3.124 192 R HA 0.055 4.400 4.340 0.009 0.000 0.212 192 R C 1.195 177.552 176.300 0.094 0.000 1.677 192 R CA -0.505 55.640 56.100 0.075 0.000 1.186 192 R CB 0.213 30.424 30.300 -0.148 0.000 1.571 192 R HN 0.370 nan 8.270 nan 0.000 0.583 193 Q N -0.239 119.607 119.800 0.076 0.000 2.666 193 Q HA -0.187 4.158 4.340 0.009 0.000 0.217 193 Q C 0.172 176.140 176.000 -0.053 0.000 0.949 193 Q CA 1.211 57.034 55.803 0.034 0.000 0.961 193 Q CB -0.287 28.479 28.738 0.047 0.000 0.989 193 Q HN 0.383 nan 8.270 nan 0.000 0.605 194 T N -0.566 113.933 114.554 -0.092 0.000 2.916 194 T HA 0.462 4.818 4.350 0.009 0.000 0.292 194 T C -0.663 173.774 174.700 -0.438 0.000 1.055 194 T CA -0.657 61.324 62.100 -0.198 0.000 1.009 194 T CB 2.240 71.039 68.868 -0.115 0.000 1.118 194 T HN -0.033 nan 8.240 nan 0.000 0.497 195 V N 2.030 121.534 119.914 -0.683 0.000 2.785 195 V HA 0.827 4.953 4.120 0.009 0.000 0.300 195 V C 0.798 176.232 176.094 -1.100 0.000 1.062 195 V CA 0.697 62.256 62.300 -1.235 0.000 1.029 195 V CB 1.303 32.230 31.823 -1.492 0.000 1.024 195 V HN 1.138 nan 8.190 nan 0.000 0.477 196 G N 2.230 110.236 108.800 -1.325 0.000 2.547 196 G HA2 0.318 4.283 3.960 0.009 0.000 0.291 196 G HA3 0.318 4.283 3.960 0.009 0.000 0.291 196 G C -1.782 173.070 174.900 -0.079 0.000 1.471 196 G CA -0.648 43.971 45.100 -0.801 0.000 0.798 196 G HN 0.694 nan 8.290 nan 0.000 0.504 197 H N -0.037 119.145 119.070 0.188 0.000 2.527 197 H HA 0.269 4.830 4.556 0.009 0.000 0.321 197 H C 1.456 177.015 175.328 0.385 0.000 1.087 197 H CA 0.291 56.594 56.048 0.425 0.000 1.337 197 H CB 1.332 31.343 29.762 0.415 0.000 1.440 197 H HN 0.831 nan 8.280 nan 0.000 0.490 198 H N 1.150 120.487 119.070 0.446 0.000 2.482 198 H HA 0.053 4.614 4.556 0.009 0.000 0.286 198 H C 0.404 176.038 175.328 0.510 0.000 1.017 198 H CA 0.621 56.942 56.048 0.455 0.000 1.322 198 H CB 0.415 30.361 29.762 0.308 0.000 1.426 198 H HN 0.303 nan 8.280 nan 0.000 0.546 199 S N 1.172 116.879 115.700 0.011 0.000 2.143 199 S HA 0.350 4.825 4.470 0.009 0.000 0.188 199 S C -2.884 171.711 174.600 -0.009 0.000 1.431 199 S CA -1.491 56.730 58.200 0.034 0.000 1.253 199 S CB 0.748 63.830 63.200 -0.198 0.000 1.137 199 S HN 0.203 nan 8.310 nan 0.000 0.457 200 P HA 0.186 nan 4.420 nan 0.000 0.279 200 P C 0.659 177.857 177.300 -0.170 0.000 1.239 200 P CA -0.619 62.380 63.100 -0.169 0.000 0.789 200 P CB 1.513 33.144 31.700 -0.117 0.000 0.933 201 L N 3.508 124.569 121.223 -0.269 0.000 2.071 201 L HA 0.238 4.583 4.340 0.009 0.000 0.201 201 L C 0.600 177.087 176.870 -0.639 0.000 1.076 201 L CA 1.706 56.250 54.840 -0.492 0.000 0.755 201 L CB -0.945 40.756 42.059 -0.598 0.000 0.915 201 L HN 0.184 nan 8.230 nan 0.000 0.445 202 F N -1.475 118.364 119.950 -0.184 0.000 2.461 202 F HA 0.550 5.082 4.527 0.009 0.000 0.332 202 F C 1.524 177.231 175.800 -0.155 0.000 1.073 202 F CA -0.262 57.644 58.000 -0.156 0.000 1.017 202 F CB 0.477 39.408 39.000 -0.115 0.000 1.301 202 F HN 0.015 nan 8.300 nan 0.000 0.492 203 A N 1.103 124.005 122.820 0.136 0.000 1.851 203 A HA 0.255 4.580 4.320 0.009 0.000 0.216 203 A C 1.264 178.812 177.584 -0.061 0.000 1.195 203 A CA 1.195 53.220 52.037 -0.021 0.000 0.622 203 A CB -1.507 17.483 19.000 -0.016 0.000 0.831 203 A HN 1.677 nan 8.150 nan 0.000 0.444 204 G N -0.257 108.527 108.800 -0.027 0.000 3.144 204 G HA2 -0.137 3.828 3.960 0.009 0.000 0.247 204 G HA3 -0.137 3.828 3.960 0.009 0.000 0.247 204 G C -0.705 174.145 174.900 -0.083 0.000 0.899 204 G CA -0.026 45.040 45.100 -0.057 0.000 0.822 204 G HN 0.603 nan 8.290 nan 0.000 0.362 205 N N 2.425 121.085 118.700 -0.067 0.000 2.484 205 N HA 0.296 5.042 4.740 0.009 0.000 0.295 205 N C 0.136 175.604 175.510 -0.069 0.000 1.240 205 N CA 0.714 53.723 53.050 -0.068 0.000 1.085 205 N CB 0.397 38.853 38.487 -0.052 0.000 1.465 205 N HN 0.614 nan 8.380 nan 0.000 0.496 206 E N 0.276 120.420 120.200 -0.093 0.000 2.354 206 E HA 0.079 4.435 4.350 0.009 0.000 0.283 206 E C -0.782 175.753 176.600 -0.109 0.000 0.938 206 E CA -0.570 55.773 56.400 -0.094 0.000 0.777 206 E CB 1.337 30.971 29.700 -0.111 0.000 1.222 206 E HN 0.315 nan 8.360 nan 0.000 0.423 207 D N 1.126 121.472 120.400 -0.090 0.000 2.805 207 D HA -0.240 4.405 4.640 0.009 0.000 0.221 207 D C 0.315 176.553 176.300 -0.104 0.000 1.197 207 D CA 1.094 55.041 54.000 -0.089 0.000 0.606 207 D CB -0.702 40.044 40.800 -0.090 0.000 1.024 207 D HN 0.445 nan 8.370 nan 0.000 0.408 208 A N -0.128 122.624 122.820 -0.113 0.000 2.310 208 A HA 0.499 4.825 4.320 0.009 0.000 0.260 208 A C 1.358 178.856 177.584 -0.145 0.000 1.112 208 A CA 0.775 52.727 52.037 -0.141 0.000 0.804 208 A CB 1.430 20.340 19.000 -0.151 0.000 1.081 208 A HN 0.386 nan 8.150 nan 0.000 0.499 209 S N -2.185 113.397 115.700 -0.197 0.000 4.673 209 S HA -0.061 4.414 4.470 0.009 0.000 0.076 209 S C 0.800 175.196 174.600 -0.340 0.000 0.942 209 S CA 0.676 58.746 58.200 -0.216 0.000 1.404 209 S CB -1.428 61.686 63.200 -0.143 0.000 1.162 209 S HN 0.993 nan 8.310 nan 0.000 0.366 213 F N 1.725 121.249 119.950 -0.710 0.000 2.804 213 F HA 0.298 4.830 4.527 0.009 0.000 0.303 213 F C 0.561 175.972 175.800 -0.648 0.000 1.154 213 F CA 0.119 57.446 58.000 -1.122 0.000 1.401 213 F CB 0.399 38.644 39.000 -1.259 0.000 1.106 213 F HN -0.253 nan 8.300 nan 0.000 0.568 214 S N 2.167 117.559 115.700 -0.514 0.000 3.158 214 S HA 0.391 4.867 4.470 0.009 0.000 0.215 214 S C -0.530 173.395 174.600 -1.126 0.000 1.359 214 S CA -0.624 57.075 58.200 -0.834 0.000 0.974 214 S CB -0.881 62.097 63.200 -0.370 0.000 1.336 214 S HN 0.591 nan 8.310 nan 0.000 0.488 215 N N -0.969 116.915 118.700 -1.359 0.000 3.217 215 N HA 0.415 5.160 4.740 0.009 0.000 0.236 215 N C 0.344 175.648 175.510 -0.342 0.000 1.136 215 N CA -0.625 51.986 53.050 -0.732 0.000 0.997 215 N CB 0.277 38.554 38.487 -0.351 0.000 1.658 215 N HN 0.031 nan 8.380 nan 0.000 0.527 216 A N 1.052 123.854 122.820 -0.030 0.000 1.896 216 A HA -0.352 3.973 4.320 0.009 0.000 0.220 216 A C 1.737 179.304 177.584 -0.028 0.000 1.206 216 A CA 2.689 54.763 52.037 0.062 0.000 0.647 216 A CB -1.330 17.631 19.000 -0.065 0.000 0.828 216 A HN 0.968 nan 8.150 nan 0.000 0.455 217 D N -2.226 118.021 120.400 -0.255 0.000 2.133 217 D HA -0.266 4.379 4.640 0.009 0.000 0.192 217 D C 1.768 178.131 176.300 0.106 0.000 1.001 217 D CA 2.077 56.012 54.000 -0.108 0.000 0.844 217 D CB -0.330 40.336 40.800 -0.222 0.000 0.944 217 D HN 0.591 nan 8.370 nan 0.000 0.447 218 Y N 0.528 120.821 120.300 -0.013 0.000 2.133 218 Y HA -0.101 4.454 4.550 0.009 0.000 0.287 218 Y C 2.336 178.297 175.900 0.102 0.000 1.134 218 Y CA 2.031 60.161 58.100 0.051 0.000 1.133 218 Y CB -0.790 37.672 38.460 0.002 0.000 0.987 218 Y HN 0.072 nan 8.280 nan 0.000 0.502 219 A N -0.185 122.815 122.820 0.299 0.000 1.896 219 A HA -0.287 4.039 4.320 0.009 0.000 0.220 219 A C 2.322 180.006 177.584 0.167 0.000 1.206 219 A CA 2.756 54.961 52.037 0.281 0.000 0.647 219 A CB -1.544 17.663 19.000 0.346 0.000 0.828 219 A HN 0.383 nan 8.150 nan 0.000 0.455 220 V N -0.214 119.789 119.914 0.149 0.000 2.255 220 V HA -0.261 3.865 4.120 0.009 0.000 0.247 220 V C 2.815 178.944 176.094 0.059 0.000 1.051 220 V CA 2.454 64.830 62.300 0.126 0.000 1.018 220 V CB -1.021 30.926 31.823 0.208 0.000 0.641 220 V HN 0.606 nan 8.190 nan 0.000 0.445 221 S N -1.194 114.520 115.700 0.023 0.000 2.365 221 S HA -0.284 4.192 4.470 0.009 0.000 0.225 221 S C 1.860 176.416 174.600 -0.073 0.000 1.039 221 S CA 2.181 60.356 58.200 -0.040 0.000 1.033 221 S CB -0.560 62.589 63.200 -0.084 0.000 0.887 221 S HN 0.627 nan 8.310 nan 0.000 0.447 222 Y N 2.084 122.205 120.300 -0.297 0.000 2.097 222 Y HA -0.199 4.357 4.550 0.009 0.000 0.282 222 Y C 2.397 178.229 175.900 -0.112 0.000 1.152 222 Y CA 1.488 59.442 58.100 -0.244 0.000 1.136 222 Y CB -0.419 37.896 38.460 -0.242 0.000 0.975 222 Y HN 0.117 nan 8.280 nan 0.000 0.498 223 M N -0.365 119.243 119.600 0.013 0.000 2.106 223 M HA -0.271 4.214 4.480 0.009 0.000 0.259 223 M C 2.258 178.496 176.300 -0.103 0.000 1.068 223 M CA 1.638 56.908 55.300 -0.051 0.000 1.100 223 M CB -1.455 31.148 32.600 0.006 0.000 1.351 223 M HN 0.370 nan 8.290 nan 0.000 0.404 224 L N -1.132 120.044 121.223 -0.078 0.000 2.056 224 L HA -0.183 4.162 4.340 0.009 0.000 0.207 224 L C 2.766 179.566 176.870 -0.117 0.000 1.078 224 L CA 0.973 55.766 54.840 -0.078 0.000 0.749 224 L CB -0.778 41.251 42.059 -0.050 0.000 0.901 224 L HN 0.320 nan 8.230 nan 0.000 0.433 225 R N 1.194 121.595 120.500 -0.165 0.000 2.096 225 R HA -0.138 4.208 4.340 0.009 0.000 0.235 225 R C 1.987 178.142 176.300 -0.240 0.000 1.127 225 R CA 1.335 57.318 56.100 -0.195 0.000 0.968 225 R CB -0.300 29.860 30.300 -0.233 0.000 0.861 225 R HN 0.389 nan 8.270 nan 0.000 0.440 226 L N -0.354 120.677 121.223 -0.319 0.000 2.610 226 L HA 0.061 4.406 4.340 0.009 0.000 0.232 226 L C 1.281 178.055 176.870 -0.159 0.000 1.149 226 L CA 0.830 55.504 54.840 -0.278 0.000 0.872 226 L CB 0.007 41.867 42.059 -0.333 0.000 0.992 226 L HN 0.592 nan 8.230 nan 0.000 0.447 227 G N -0.505 108.219 108.800 -0.127 0.000 2.179 227 G HA2 -0.217 3.748 3.960 0.009 0.000 0.220 227 G HA3 -0.217 3.748 3.960 0.009 0.000 0.220 227 G C 0.348 175.205 174.900 -0.071 0.000 0.990 227 G CA -0.142 44.905 45.100 -0.088 0.000 0.646 227 G HN 0.435 nan 8.290 nan 0.000 0.517 228 A N 1.081 123.858 122.820 -0.072 0.000 2.409 228 A HA 0.669 4.994 4.320 0.009 0.000 0.267 228 A C -1.816 175.746 177.584 -0.036 0.000 1.127 228 A CA -0.837 51.171 52.037 -0.049 0.000 0.795 228 A CB 0.229 19.203 19.000 -0.043 0.000 1.061 228 A HN 0.144 nan 8.150 nan 0.000 0.502 229 P HA 0.241 nan 4.420 nan 0.000 0.276 229 P C 0.885 178.183 177.300 -0.005 0.000 1.235 229 P CA 0.292 63.381 63.100 -0.018 0.000 0.772 229 P CB 1.245 32.935 31.700 -0.016 0.000 0.871 230 A N 4.493 127.308 122.820 -0.008 0.000 1.997 230 A HA -0.239 4.086 4.320 0.009 0.000 0.221 230 A C 1.635 179.227 177.584 0.014 0.000 1.172 230 A CA 1.863 53.901 52.037 0.002 0.000 0.645 230 A CB -1.155 17.841 19.000 -0.007 0.000 0.813 230 A HN 0.725 nan 8.150 nan 0.000 0.454 231 N N -0.979 117.725 118.700 0.006 0.000 2.515 231 N HA -0.046 4.699 4.740 0.009 0.000 0.191 231 N C 0.793 176.321 175.510 0.030 0.000 1.182 231 N CA 0.773 53.827 53.050 0.007 0.000 0.879 231 N CB -0.015 38.466 38.487 -0.009 0.000 0.984 231 N HN 0.549 nan 8.380 nan 0.000 0.453 232 K N -0.050 120.378 120.400 0.047 0.000 2.440 232 K HA 0.307 4.632 4.320 0.009 0.000 0.207 232 K C 0.168 176.835 176.600 0.112 0.000 1.112 232 K CA -0.205 56.135 56.287 0.088 0.000 1.036 232 K CB 1.063 33.606 32.500 0.071 0.000 0.935 232 K HN 0.092 nan 8.250 nan 0.000 0.564 233 L N 1.891 123.161 121.223 0.079 0.000 2.326 233 L HA 0.275 4.620 4.340 0.009 0.000 0.278 233 L C -0.488 176.444 176.870 0.103 0.000 1.092 233 L CA -0.533 54.360 54.840 0.089 0.000 0.810 233 L CB 1.508 43.604 42.059 0.061 0.000 1.153 233 L HN -0.236 nan 8.230 nan 0.000 0.439 234 V N 4.889 124.881 119.914 0.130 0.000 2.569 234 V HA 0.297 4.423 4.120 0.009 0.000 0.301 234 V C -0.174 176.009 176.094 0.148 0.000 1.044 234 V CA -0.444 61.933 62.300 0.129 0.000 0.874 234 V CB 2.010 33.914 31.823 0.135 0.000 1.002 234 V HN 0.734 nan 8.190 nan 0.000 0.424 235 M N 4.189 123.874 119.600 0.141 0.000 2.180 235 M HA 0.603 5.088 4.480 0.009 0.000 0.358 235 M C 0.628 177.045 176.300 0.195 0.000 1.233 235 M CA -0.128 55.266 55.300 0.156 0.000 1.114 235 M CB 0.963 33.659 32.600 0.160 0.000 1.594 235 M HN 0.774 nan 8.290 nan 0.000 0.467 236 G N 5.806 114.740 108.800 0.224 0.000 2.380 236 G HA2 0.513 4.478 3.960 0.009 0.000 0.262 236 G HA3 0.513 4.478 3.960 0.009 0.000 0.262 236 G C -0.895 174.255 174.900 0.417 0.000 1.243 236 G CA -0.549 44.785 45.100 0.390 0.000 0.865 236 G HN 0.781 nan 8.290 nan 0.000 0.513 237 I N 5.078 125.858 120.570 0.350 0.000 2.410 237 I HA 0.298 4.473 4.170 0.009 0.000 0.286 237 I C -1.938 174.230 176.117 0.086 0.000 1.009 237 I CA -2.244 59.171 61.300 0.190 0.000 1.111 237 I CB 2.991 41.053 38.000 0.102 0.000 1.262 237 I HN 0.353 nan 8.210 nan 0.000 0.443 238 P HA 0.140 nan 4.420 nan 0.000 0.274 238 P C -0.021 177.152 177.300 -0.212 0.000 1.246 238 P CA -0.114 62.754 63.100 -0.385 0.000 0.795 238 P CB 1.498 32.683 31.700 -0.859 0.000 1.006 239 T N -0.211 114.281 114.554 -0.104 0.000 3.058 239 T HA 0.283 4.638 4.350 0.009 0.000 0.278 239 T C 0.001 174.755 174.700 0.089 0.000 0.974 239 T CA -0.060 62.040 62.100 -0.000 0.000 0.893 239 T CB -0.361 68.558 68.868 0.086 0.000 1.138 239 T HN 0.424 nan 8.240 nan 0.000 0.529 240 F N -0.316 119.672 119.950 0.063 0.000 2.598 240 F HA 0.914 5.446 4.527 0.008 0.000 0.327 240 F C 0.200 176.044 175.800 0.073 0.000 1.057 240 F CA -1.762 56.260 58.000 0.036 0.000 0.957 240 F CB 0.622 39.621 39.000 -0.002 0.000 1.278 240 F HN -0.100 nan 8.300 nan 0.000 0.484 241 G N 0.381 109.241 108.800 0.099 0.000 2.511 241 G HA2 0.648 4.613 3.960 0.009 0.000 0.318 241 G HA3 0.648 4.613 3.960 0.009 0.000 0.318 241 G C -1.494 173.338 174.900 -0.113 0.000 1.210 241 G CA -1.355 43.744 45.100 -0.002 0.000 0.969 241 G HN 0.671 nan 8.290 nan 0.000 0.484 242 R N -0.036 120.280 120.500 -0.307 0.000 2.514 242 R HA 0.556 4.902 4.340 0.009 0.000 0.301 242 R C -0.208 175.884 176.300 -0.348 0.000 0.962 242 R CA -0.458 55.418 56.100 -0.373 0.000 0.882 242 R CB 1.938 31.946 30.300 -0.486 0.000 1.143 242 R HN 0.688 nan 8.270 nan 0.000 0.452 243 S N 1.760 117.183 115.700 -0.461 0.000 2.638 243 S HA 0.732 5.207 4.470 0.009 0.000 0.298 243 S C -0.602 173.652 174.600 -0.577 0.000 1.111 243 S CA -0.663 57.329 58.200 -0.346 0.000 1.027 243 S CB 1.225 64.274 63.200 -0.253 0.000 1.064 243 S HN 0.414 nan 8.310 nan 0.000 0.525 244 F N -0.285 119.738 119.950 0.122 0.000 2.574 244 F HA 0.370 4.902 4.527 0.007 0.000 0.313 244 F C 0.036 175.905 175.800 0.115 0.000 1.130 244 F CA -0.694 57.365 58.000 0.098 0.000 0.936 244 F CB 2.463 41.520 39.000 0.096 0.000 1.219 244 F HN 0.513 nan 8.300 nan 0.000 0.445 245 T N 4.862 119.567 114.554 0.252 0.000 2.723 245 T HA 0.409 4.765 4.350 0.009 0.000 0.297 245 T C 0.300 175.107 174.700 0.179 0.000 0.925 245 T CA -0.386 61.826 62.100 0.187 0.000 1.030 245 T CB 0.075 69.019 68.868 0.127 0.000 0.905 245 T HN 0.300 nan 8.240 nan 0.000 0.502 246 L N 2.116 123.444 121.223 0.176 0.000 2.482 246 L HA 0.287 4.632 4.340 0.009 0.000 0.273 246 L C 1.419 178.335 176.870 0.077 0.000 1.228 246 L CA -0.326 54.578 54.840 0.106 0.000 0.827 246 L CB 0.282 42.418 42.059 0.129 0.000 1.099 246 L HN 0.731 nan 8.230 nan 0.000 0.494 247 A N 0.852 123.694 122.820 0.038 0.000 2.390 247 A HA 0.314 4.639 4.320 0.009 0.000 0.232 247 A C 0.490 178.092 177.584 0.031 0.000 1.233 247 A CA 0.577 52.635 52.037 0.035 0.000 0.907 247 A CB 0.124 19.136 19.000 0.020 0.000 0.967 247 A HN 0.712 nan 8.150 nan 0.000 0.512 248 S N -1.697 114.022 115.700 0.032 0.000 2.643 248 S HA 0.341 4.817 4.470 0.009 0.000 0.270 248 S C 0.522 175.153 174.600 0.052 0.000 1.166 248 S CA 0.455 58.676 58.200 0.034 0.000 0.815 248 S CB 0.581 63.791 63.200 0.017 0.000 1.139 248 S HN 0.827 nan 8.310 nan 0.000 0.472 249 S N -0.075 115.658 115.700 0.055 0.000 2.660 249 S HA 0.092 4.568 4.470 0.009 0.000 0.228 249 S C 0.500 175.150 174.600 0.083 0.000 0.966 249 S CA 0.140 58.384 58.200 0.074 0.000 0.940 249 S CB -0.696 62.542 63.200 0.064 0.000 0.773 249 S HN 0.785 nan 8.310 nan 0.000 0.535 250 K N 0.522 120.957 120.400 0.059 0.000 2.270 250 K HA 0.269 4.594 4.320 0.009 0.000 0.276 250 K C 0.146 176.797 176.600 0.084 0.000 1.023 250 K CA 0.118 56.438 56.287 0.056 0.000 0.955 250 K CB 0.704 33.211 32.500 0.013 0.000 0.975 250 K HN 0.104 nan 8.250 nan 0.000 0.471 251 T N 1.907 116.543 114.554 0.137 0.000 3.075 251 T HA -0.004 4.352 4.350 0.009 0.000 0.251 251 T C -0.605 174.250 174.700 0.257 0.000 0.979 251 T CA 0.101 62.362 62.100 0.269 0.000 1.033 251 T CB -0.124 68.994 68.868 0.415 0.000 1.104 251 T HN 0.830 nan 8.240 nan 0.000 0.473 252 D N 2.311 122.814 120.400 0.173 0.000 2.319 252 D HA 0.196 4.841 4.640 0.009 0.000 0.235 252 D C 0.125 176.467 176.300 0.069 0.000 1.304 252 D CA -0.515 53.581 54.000 0.160 0.000 0.894 252 D CB 0.001 40.863 40.800 0.103 0.000 1.183 252 D HN 0.032 nan 8.370 nan 0.000 0.472 253 V N 0.308 120.290 119.914 0.113 0.000 2.790 253 V HA 0.234 4.360 4.120 0.009 0.000 0.304 253 V C 1.900 177.935 176.094 -0.100 0.000 1.142 253 V CA 1.132 63.432 62.300 -0.000 0.000 1.282 253 V CB -0.406 31.410 31.823 -0.012 0.000 0.877 253 V HN 1.041 nan 8.190 nan 0.000 0.504 254 G N 2.540 111.225 108.800 -0.192 0.000 2.205 254 G HA2 -0.114 3.852 3.960 0.009 0.000 0.261 254 G HA3 -0.114 3.852 3.960 0.009 0.000 0.261 254 G C 0.550 175.331 174.900 -0.198 0.000 0.980 254 G CA 0.125 45.117 45.100 -0.179 0.000 0.632 254 G HN 1.976 nan 8.290 nan 0.000 0.533 255 A N 1.663 124.347 122.820 -0.227 0.000 2.609 255 A HA 0.461 4.786 4.320 0.009 0.000 0.232 255 A C -0.911 176.530 177.584 -0.238 0.000 1.041 255 A CA 0.610 52.525 52.037 -0.205 0.000 0.753 255 A CB 0.016 18.883 19.000 -0.222 0.000 0.966 255 A HN 0.459 nan 8.150 nan 0.000 0.510 256 P HA 0.288 nan 4.420 nan 0.000 0.276 256 P C -0.735 176.488 177.300 -0.129 0.000 1.235 256 P CA 0.055 63.081 63.100 -0.122 0.000 0.772 256 P CB 1.038 32.701 31.700 -0.062 0.000 0.871 257 V N 3.095 122.932 119.914 -0.129 0.000 2.581 257 V HA 0.224 4.350 4.120 0.009 0.000 0.303 257 V C 1.534 177.640 176.094 0.020 0.000 1.041 257 V CA 0.110 62.362 62.300 -0.080 0.000 0.907 257 V CB 1.681 33.395 31.823 -0.182 0.000 0.994 257 V HN 0.719 nan 8.190 nan 0.000 0.442 258 S N 2.794 118.534 115.700 0.067 0.000 2.524 258 S HA 0.510 4.985 4.470 0.009 0.000 0.215 258 S C 0.507 175.184 174.600 0.129 0.000 0.986 258 S CA 0.516 58.768 58.200 0.087 0.000 0.911 258 S CB 0.194 63.440 63.200 0.076 0.000 0.805 258 S HN 1.625 nan 8.310 nan 0.000 0.501 259 G N 1.158 110.055 108.800 0.162 0.000 2.337 259 G HA2 0.323 4.288 3.960 0.009 0.000 0.298 259 G HA3 0.323 4.288 3.960 0.009 0.000 0.298 259 G C -3.524 171.464 174.900 0.146 0.000 1.335 259 G CA -0.582 44.622 45.100 0.173 0.000 0.875 259 G HN 0.113 nan 8.290 nan 0.000 0.579 260 P HA 0.402 nan 4.420 nan 0.000 0.273 260 P C 0.791 178.056 177.300 -0.058 0.000 1.250 260 P CA 0.509 63.529 63.100 -0.134 0.000 0.793 260 P CB 0.696 32.219 31.700 -0.295 0.000 1.011 261 G N -0.181 108.548 108.800 -0.119 0.000 2.599 261 G HA2 0.300 4.266 3.960 0.009 0.000 0.264 261 G HA3 0.300 4.266 3.960 0.009 0.000 0.264 261 G C -0.254 174.621 174.900 -0.041 0.000 1.200 261 G CA -0.596 44.478 45.100 -0.043 0.000 0.896 261 G HN 0.380 nan 8.290 nan 0.000 0.536 262 V N 1.998 121.914 119.914 0.004 0.000 2.872 262 V HA 0.092 4.217 4.120 0.009 0.000 0.307 262 V C -1.407 174.678 176.094 -0.014 0.000 1.072 262 V CA -0.549 61.758 62.300 0.012 0.000 1.148 262 V CB 1.196 33.048 31.823 0.048 0.000 0.954 262 V HN 0.567 nan 8.190 nan 0.000 0.490 263 P HA 0.229 nan 4.420 nan 0.000 0.272 263 P C -0.072 177.228 177.300 -0.000 0.000 1.230 263 P CA -0.037 63.051 63.100 -0.019 0.000 0.788 263 P CB 0.432 32.126 31.700 -0.009 0.000 0.949 264 G N 1.010 109.811 108.800 0.003 0.000 2.432 264 G HA2 0.092 4.057 3.960 0.009 0.000 0.257 264 G HA3 0.092 4.057 3.960 0.009 0.000 0.257 264 G C 0.953 175.884 174.900 0.052 0.000 1.238 264 G CA -0.488 44.636 45.100 0.041 0.000 0.838 264 G HN 0.588 nan 8.290 nan 0.000 0.547 265 R N 1.299 121.812 120.500 0.020 0.000 2.200 265 R HA -0.100 4.245 4.340 0.009 0.000 0.234 265 R C 0.681 176.856 176.300 -0.209 0.000 1.127 265 R CA 1.584 57.599 56.100 -0.141 0.000 0.989 265 R CB -0.225 29.904 30.300 -0.285 0.000 0.869 265 R HN 0.552 nan 8.270 nan 0.000 0.459 266 F N 0.138 120.158 119.950 0.117 0.000 2.453 266 F HA 0.096 4.629 4.527 0.010 0.000 0.284 266 F C 2.495 178.377 175.800 0.137 0.000 1.065 266 F CA 0.990 59.084 58.000 0.158 0.000 1.411 266 F CB -0.109 39.043 39.000 0.252 0.000 1.131 266 F HN 0.051 nan 8.300 nan 0.000 0.582 267 T N -2.408 112.314 114.554 0.280 0.000 3.085 267 T HA -0.025 4.331 4.350 0.009 0.000 0.263 267 T C 1.018 175.787 174.700 0.114 0.000 1.127 267 T CA 0.303 62.503 62.100 0.166 0.000 1.103 267 T CB -0.437 68.470 68.868 0.065 0.000 0.921 267 T HN 0.030 nan 8.240 nan 0.000 0.510 268 K N 1.114 121.568 120.400 0.090 0.000 2.938 268 K HA -0.189 4.136 4.320 0.009 0.000 0.250 268 K C -0.166 176.447 176.600 0.022 0.000 0.939 268 K CA 0.826 57.145 56.287 0.052 0.000 0.694 268 K CB -1.166 31.375 32.500 0.068 0.000 1.267 268 K HN 0.664 nan 8.250 nan 0.000 0.483 269 E N 0.606 120.803 120.200 -0.005 0.000 2.241 269 E HA 0.183 4.538 4.350 0.009 0.000 0.263 269 E C -0.764 175.788 176.600 -0.082 0.000 0.882 269 E CA -0.788 55.585 56.400 -0.046 0.000 0.769 269 E CB 1.028 30.689 29.700 -0.065 0.000 1.185 269 E HN 0.067 nan 8.360 nan 0.000 0.415 270 K N 0.609 120.957 120.400 -0.087 0.000 2.336 270 K HA 0.175 4.500 4.320 0.009 0.000 0.262 270 K C 0.974 177.457 176.600 -0.195 0.000 0.992 270 K CA 0.934 57.151 56.287 -0.116 0.000 0.927 270 K CB 0.345 32.790 32.500 -0.091 0.000 0.956 270 K HN 0.817 nan 8.250 nan 0.000 0.495 271 G N 0.815 109.472 108.800 -0.239 0.000 2.189 271 G HA2 -0.289 3.676 3.960 0.009 0.000 0.267 271 G HA3 -0.289 3.676 3.960 0.009 0.000 0.267 271 G C 0.079 174.782 174.900 -0.327 0.000 0.975 271 G CA 0.371 45.257 45.100 -0.356 0.000 0.644 271 G HN 0.501 nan 8.290 nan 0.000 0.537 272 I N -0.051 120.379 120.570 -0.233 0.000 2.686 272 I HA 0.639 4.814 4.170 0.009 0.000 0.295 272 I C -0.265 175.771 176.117 -0.136 0.000 1.114 272 I CA -1.000 60.193 61.300 -0.179 0.000 1.038 272 I CB 2.192 40.075 38.000 -0.194 0.000 1.238 272 I HN -0.055 nan 8.210 nan 0.000 0.420 273 L N 4.264 125.424 121.223 -0.106 0.000 2.431 273 L HA 0.663 5.008 4.340 0.009 0.000 0.266 273 L C -0.093 176.707 176.870 -0.116 0.000 0.978 273 L CA -0.715 54.045 54.840 -0.133 0.000 0.822 273 L CB 2.112 44.047 42.059 -0.206 0.000 1.310 273 L HN 0.688 nan 8.230 nan 0.000 0.409 274 A N 1.287 123.956 122.820 -0.251 0.000 2.386 274 A HA 0.121 4.447 4.320 0.009 0.000 0.248 274 A C 0.440 177.817 177.584 -0.345 0.000 1.082 274 A CA 0.079 51.875 52.037 -0.401 0.000 0.789 274 A CB 0.148 18.531 19.000 -1.029 0.000 1.025 274 A HN 0.763 nan 8.150 nan 0.000 0.490 275 Y N 1.882 122.008 120.300 -0.290 0.000 2.151 275 Y HA -0.349 4.207 4.550 0.009 0.000 0.284 275 Y C 2.033 177.843 175.900 -0.151 0.000 1.166 275 Y CA 2.878 60.889 58.100 -0.147 0.000 1.163 275 Y CB -0.770 37.683 38.460 -0.011 0.000 0.974 275 Y HN 0.837 nan 8.280 nan 0.000 0.511 276 Y N -0.904 119.248 120.300 -0.248 0.000 2.293 276 Y HA -0.049 4.506 4.550 0.008 0.000 0.291 276 Y C 1.957 177.582 175.900 -0.458 0.000 1.137 276 Y CA 1.218 59.046 58.100 -0.454 0.000 1.202 276 Y CB -1.355 36.733 38.460 -0.619 0.000 0.990 276 Y HN 0.169 nan 8.280 nan 0.000 0.537 277 E N 0.714 120.710 120.200 -0.341 0.000 2.150 277 E HA -0.082 4.273 4.350 0.009 0.000 0.193 277 E C 2.098 178.638 176.600 -0.100 0.000 0.985 277 E CA 1.208 57.549 56.400 -0.099 0.000 0.814 277 E CB -0.197 29.446 29.700 -0.096 0.000 0.752 277 E HN 0.552 nan 8.360 nan 0.000 0.466 278 I N 0.549 120.975 120.570 -0.240 0.000 2.394 278 I HA -0.275 3.900 4.170 0.009 0.000 0.251 278 I C 2.143 178.083 176.117 -0.294 0.000 1.136 278 I CA 0.401 61.532 61.300 -0.283 0.000 1.425 278 I CB -0.089 37.687 38.000 -0.373 0.000 1.079 278 I HN 0.268 nan 8.210 nan 0.000 0.425 279 c N 0.404 118.782 118.600 -0.371 0.000 2.429 279 c HA -0.194 4.381 4.570 0.009 0.000 0.277 279 c C 2.553 176.496 174.090 -0.244 0.000 1.262 279 c CA 1.359 57.478 56.329 -0.349 0.000 1.733 279 c CB -0.911 41.404 42.510 -0.325 0.000 2.010 279 c HN 0.553 nan 8.230 nan 0.000 0.483 280 D N -0.383 119.991 120.400 -0.044 0.000 2.144 280 D HA -0.145 4.500 4.640 0.009 0.000 0.200 280 D C 1.846 178.157 176.300 0.020 0.000 0.978 280 D CA 0.866 54.913 54.000 0.079 0.000 0.833 280 D CB -0.350 40.605 40.800 0.258 0.000 0.961 280 D HN 0.472 nan 8.370 nan 0.000 0.470 281 F N 0.324 120.194 119.950 -0.132 0.000 2.161 281 F HA -0.139 4.392 4.527 0.008 0.000 0.300 281 F C 1.792 177.486 175.800 -0.177 0.000 1.089 281 F CA 0.815 58.739 58.000 -0.128 0.000 1.282 281 F CB -0.156 38.748 39.000 -0.159 0.000 1.010 281 F HN -0.021 nan 8.300 nan 0.000 0.485 282 L N 0.368 121.509 121.223 -0.138 0.000 2.129 282 L HA -0.234 4.111 4.340 0.009 0.000 0.212 282 L C 0.826 177.536 176.870 -0.268 0.000 1.087 282 L CA 1.240 55.938 54.840 -0.235 0.000 0.757 282 L CB -1.639 40.251 42.059 -0.281 0.000 0.896 282 L HN 0.102 nan 8.230 nan 0.000 0.434 283 H N 0.377 119.368 119.070 -0.132 0.000 3.138 283 H HA 0.305 4.866 4.556 0.008 0.000 0.275 283 H C 1.476 176.698 175.328 -0.177 0.000 0.997 283 H CA 0.670 56.645 56.048 -0.121 0.000 1.460 283 H CB -0.250 29.466 29.762 -0.077 0.000 1.524 283 H HN 0.317 nan 8.280 nan 0.000 0.532 284 G N 1.968 110.746 108.800 -0.035 0.000 2.141 284 G HA2 -0.155 3.811 3.960 0.009 0.000 0.242 284 G HA3 -0.155 3.811 3.960 0.009 0.000 0.242 284 G C 0.352 175.153 174.900 -0.165 0.000 0.982 284 G CA 0.062 45.105 45.100 -0.093 0.000 0.662 284 G HN 0.913 nan 8.290 nan 0.000 0.527 285 A N -0.690 122.010 122.820 -0.200 0.000 2.288 285 A HA 0.910 5.235 4.320 0.009 0.000 0.328 285 A C 0.233 177.719 177.584 -0.164 0.000 1.123 285 A CA 0.285 52.188 52.037 -0.223 0.000 0.861 285 A CB 1.194 20.011 19.000 -0.305 0.000 1.272 285 A HN 0.709 nan 8.150 nan 0.000 0.490 286 T N 2.011 116.454 114.554 -0.184 0.000 2.770 286 T HA 0.498 4.853 4.350 0.009 0.000 0.297 286 T C 0.325 174.703 174.700 -0.536 0.000 0.997 286 T CA -0.079 61.847 62.100 -0.289 0.000 0.949 286 T CB 0.385 69.112 68.868 -0.235 0.000 0.941 286 T HN 0.886 nan 8.240 nan 0.000 0.457 287 T N 1.664 115.942 114.554 -0.460 0.000 2.904 287 T HA 0.546 4.901 4.350 0.009 0.000 0.290 287 T C -0.478 173.784 174.700 -0.730 0.000 1.018 287 T CA -0.673 61.150 62.100 -0.462 0.000 1.075 287 T CB 0.818 69.576 68.868 -0.183 0.000 0.986 287 T HN 0.561 nan 8.240 nan 0.000 0.523 288 H N 0.334 119.084 119.070 -0.534 0.000 3.008 288 H HA 0.597 5.158 4.556 0.008 0.000 0.354 288 H C -0.442 174.543 175.328 -0.573 0.000 1.252 288 H CA -0.964 54.659 56.048 -0.708 0.000 1.117 288 H CB 1.869 30.753 29.762 -1.464 0.000 1.857 288 H HN 0.554 nan 8.280 nan 0.000 0.547 289 R N 1.220 121.612 120.500 -0.179 0.000 2.538 289 R HA 0.251 4.596 4.340 0.009 0.000 0.292 289 R C -1.188 175.154 176.300 0.069 0.000 1.008 289 R CA -0.777 55.283 56.100 -0.067 0.000 0.896 289 R CB 1.631 31.922 30.300 -0.015 0.000 1.187 289 R HN 0.238 nan 8.270 nan 0.000 0.440 290 F N 4.241 124.328 119.950 0.228 0.000 2.439 290 F HA 0.170 4.702 4.527 0.009 0.000 0.356 290 F C 2.065 177.913 175.800 0.080 0.000 1.161 290 F CA -0.612 57.487 58.000 0.166 0.000 1.151 290 F CB 0.560 39.632 39.000 0.121 0.000 1.222 290 F HN 0.439 nan 8.300 nan 0.000 0.558 291 R N 0.383 121.025 120.500 0.237 0.000 2.115 291 R HA -0.121 4.224 4.340 0.009 0.000 0.230 291 R C 0.884 177.255 176.300 0.118 0.000 1.111 291 R CA 1.562 57.745 56.100 0.138 0.000 0.976 291 R CB -0.214 30.142 30.300 0.095 0.000 0.870 291 R HN 0.319 nan 8.270 nan 0.000 0.445 292 D N 1.354 121.827 120.400 0.120 0.000 2.097 292 D HA -0.126 4.519 4.640 0.009 0.000 0.197 292 D C 1.883 178.247 176.300 0.106 0.000 0.984 292 D CA 1.458 55.498 54.000 0.067 0.000 0.826 292 D CB -0.045 40.770 40.800 0.025 0.000 0.973 292 D HN 0.506 nan 8.370 nan 0.000 0.460 293 Q N -0.222 119.643 119.800 0.108 0.000 2.408 293 Q HA 0.102 4.447 4.340 0.009 0.000 0.205 293 Q C -0.148 175.895 176.000 0.072 0.000 0.919 293 Q CA -0.012 55.839 55.803 0.080 0.000 0.932 293 Q CB 0.369 29.078 28.738 -0.048 0.000 1.058 293 Q HN 0.263 nan 8.270 nan 0.000 0.517 294 Q N 0.127 119.994 119.800 0.112 0.000 2.460 294 Q HA -0.131 4.214 4.340 0.009 0.000 0.311 294 Q C -1.145 174.840 176.000 -0.024 0.000 1.396 294 Q CA 0.458 56.300 55.803 0.066 0.000 0.838 294 Q CB -1.899 26.893 28.738 0.091 0.000 1.140 294 Q HN 0.306 nan 8.270 nan 0.000 0.415 295 V N -3.350 116.549 119.914 -0.024 0.000 2.851 295 V HA 0.817 4.943 4.120 0.009 0.000 0.307 295 V C -2.503 173.581 176.094 -0.017 0.000 1.129 295 V CA -1.984 60.223 62.300 -0.154 0.000 0.932 295 V CB 2.243 33.696 31.823 -0.617 0.000 1.024 295 V HN 0.039 nan 8.190 nan 0.000 0.426 296 P HA 0.670 nan 4.420 nan 0.000 0.284 296 P C -1.909 175.305 177.300 -0.143 0.000 1.287 296 P CA -0.396 62.578 63.100 -0.211 0.000 0.824 296 P CB 1.719 33.158 31.700 -0.435 0.000 1.180 297 Y N -3.164 116.932 120.300 -0.340 0.000 2.558 297 Y HA 0.771 5.326 4.550 0.008 0.000 0.333 297 Y C -1.873 173.913 175.900 -0.190 0.000 1.125 297 Y CA -1.550 56.342 58.100 -0.347 0.000 1.039 297 Y CB 0.446 38.432 38.460 -0.790 0.000 1.331 297 Y HN 0.635 nan 8.280 nan 0.000 0.456 298 A N 1.415 124.170 122.820 -0.109 0.000 2.430 298 A HA 0.995 5.321 4.320 0.009 0.000 0.300 298 A C -1.019 176.534 177.584 -0.052 0.000 1.124 298 A CA -0.708 51.258 52.037 -0.118 0.000 0.766 298 A CB 1.651 20.693 19.000 0.071 0.000 1.328 298 A HN 0.934 nan 8.150 nan 0.000 0.424 299 T N 0.737 115.316 114.554 0.042 0.000 2.923 299 T HA 0.678 5.034 4.350 0.009 0.000 0.311 299 T C -1.030 173.747 174.700 0.127 0.000 1.183 299 T CA -0.781 61.437 62.100 0.197 0.000 1.020 299 T CB 1.683 70.706 68.868 0.260 0.000 1.165 299 T HN 0.739 nan 8.240 nan 0.000 0.482 300 K N 1.437 121.939 120.400 0.171 0.000 2.606 300 K HA 0.494 4.820 4.320 0.009 0.000 0.259 300 K C 0.404 177.052 176.600 0.080 0.000 1.001 300 K CA 0.225 56.503 56.287 -0.014 0.000 0.881 300 K CB 1.071 33.346 32.500 -0.376 0.000 1.288 300 K HN 1.095 nan 8.250 nan 0.000 0.452 301 G N 3.765 112.605 108.800 0.067 0.000 2.566 301 G HA2 -0.370 3.596 3.960 0.009 0.000 0.280 301 G HA3 -0.370 3.596 3.960 0.009 0.000 0.280 301 G C -0.018 174.967 174.900 0.143 0.000 1.225 301 G CA 0.411 45.564 45.100 0.088 0.000 0.966 301 G HN 0.897 nan 8.290 nan 0.000 0.560 302 N N 1.164 119.951 118.700 0.145 0.000 2.389 302 N HA 0.138 4.884 4.740 0.009 0.000 0.237 302 N C 0.003 175.646 175.510 0.222 0.000 1.148 302 N CA 0.445 53.595 53.050 0.166 0.000 0.854 302 N CB 0.506 39.068 38.487 0.126 0.000 1.115 302 N HN 0.564 nan 8.380 nan 0.000 0.492 303 Q N 0.504 120.472 119.800 0.281 0.000 2.333 303 Q HA 0.220 4.565 4.340 0.009 0.000 0.268 303 Q C -1.581 174.684 176.000 0.442 0.000 1.007 303 Q CA -0.308 55.703 55.803 0.346 0.000 0.810 303 Q CB 1.675 30.658 28.738 0.409 0.000 1.264 303 Q HN 0.454 nan 8.270 nan 0.000 0.452 304 W N 3.734 125.164 121.300 0.216 0.000 2.532 304 W HA 0.579 5.243 4.660 0.007 0.000 0.321 304 W C -1.222 175.406 176.519 0.183 0.000 1.037 304 W CA -0.549 56.945 57.345 0.249 0.000 1.220 304 W CB 1.149 30.762 29.460 0.254 0.000 1.361 304 W HN 0.272 nan 8.180 nan 0.000 0.468 305 V N 5.689 125.476 119.914 -0.211 0.000 2.531 305 V HA 0.689 4.814 4.120 0.009 0.000 0.301 305 V C -0.098 175.793 176.094 -0.339 0.000 1.034 305 V CA -1.062 61.096 62.300 -0.236 0.000 0.865 305 V CB 1.252 32.815 31.823 -0.435 0.000 0.995 305 V HN 0.675 nan 8.190 nan 0.000 0.424 306 A N 5.554 128.295 122.820 -0.131 0.000 2.260 306 A HA 0.863 5.188 4.320 0.009 0.000 0.308 306 A C -0.841 176.752 177.584 0.014 0.000 1.254 306 A CA -0.277 51.656 52.037 -0.174 0.000 0.874 306 A CB 0.242 19.231 19.000 -0.019 0.000 1.153 306 A HN 1.203 nan 8.150 nan 0.000 0.527 307 Y N -0.218 120.039 120.300 -0.073 0.000 2.689 307 Y HA 0.738 5.293 4.550 0.009 0.000 0.333 307 Y C -1.255 174.751 175.900 0.176 0.000 1.190 307 Y CA -1.723 56.417 58.100 0.067 0.000 1.063 307 Y CB 1.062 39.536 38.460 0.024 0.000 1.294 307 Y HN 0.426 nan 8.280 nan 0.000 0.466 308 D N 1.633 122.107 120.400 0.124 0.000 2.375 308 D HA 0.271 4.916 4.640 0.009 0.000 0.247 308 D C -1.337 174.998 176.300 0.058 0.000 1.061 308 D CA -0.117 53.867 54.000 -0.028 0.000 0.834 308 D CB 2.027 42.796 40.800 -0.053 0.000 1.247 308 D HN 0.743 nan 8.370 nan 0.000 0.489 309 D N -0.165 120.234 120.400 -0.002 0.000 2.621 309 D HA 0.102 4.748 4.640 0.009 0.000 0.255 309 D C 1.084 177.385 176.300 0.001 0.000 1.122 309 D CA -0.445 53.623 54.000 0.113 0.000 1.096 309 D CB 0.713 41.685 40.800 0.286 0.000 1.282 309 D HN 0.103 nan 8.370 nan 0.000 0.619 310 Q N -0.871 118.955 119.800 0.045 0.000 2.133 310 Q HA -0.251 4.095 4.340 0.009 0.000 0.208 310 Q C 1.378 177.387 176.000 0.016 0.000 0.991 310 Q CA 2.003 57.821 55.803 0.025 0.000 0.867 310 Q CB -0.115 28.665 28.738 0.070 0.000 0.911 310 Q HN 0.576 nan 8.270 nan 0.000 0.417 311 E N 0.645 120.859 120.200 0.023 0.000 2.046 311 E HA -0.133 4.222 4.350 0.009 0.000 0.190 311 E C 2.067 178.665 176.600 -0.003 0.000 0.982 311 E CA 1.551 57.960 56.400 0.015 0.000 0.800 311 E CB -0.180 29.532 29.700 0.020 0.000 0.756 311 E HN 0.302 nan 8.360 nan 0.000 0.449 312 S N -0.452 115.233 115.700 -0.024 0.000 2.370 312 S HA -0.167 4.309 4.470 0.009 0.000 0.226 312 S C 2.204 176.777 174.600 -0.044 0.000 1.033 312 S CA 1.426 59.598 58.200 -0.047 0.000 1.011 312 S CB -0.833 62.314 63.200 -0.087 0.000 0.852 312 S HN 0.136 nan 8.310 nan 0.000 0.457 313 V N 2.150 122.038 119.914 -0.043 0.000 2.307 313 V HA -0.126 4.000 4.120 0.009 0.000 0.245 313 V C 2.727 178.811 176.094 -0.018 0.000 1.045 313 V CA 2.061 64.338 62.300 -0.038 0.000 1.024 313 V CB -0.596 31.193 31.823 -0.057 0.000 0.651 313 V HN 0.535 nan 8.190 nan 0.000 0.449 314 K N -0.279 120.116 120.400 -0.009 0.000 2.147 314 K HA -0.189 4.137 4.320 0.009 0.000 0.205 314 K C 2.071 178.677 176.600 0.009 0.000 1.049 314 K CA 1.486 57.773 56.287 0.000 0.000 0.936 314 K CB -0.324 32.181 32.500 0.009 0.000 0.722 314 K HN 0.504 nan 8.250 nan 0.000 0.446 315 N N 1.268 119.975 118.700 0.011 0.000 2.039 315 N HA -0.166 4.579 4.740 0.009 0.000 0.193 315 N C 1.518 177.050 175.510 0.037 0.000 1.044 315 N CA 1.352 54.420 53.050 0.029 0.000 0.847 315 N CB 0.089 38.588 38.487 0.020 0.000 1.030 315 N HN 0.152 nan 8.380 nan 0.000 0.422 316 K N 0.625 121.023 120.400 -0.003 0.000 2.152 316 K HA -0.106 4.220 4.320 0.009 0.000 0.206 316 K C 2.026 178.671 176.600 0.074 0.000 1.048 316 K CA 1.143 57.432 56.287 0.003 0.000 0.933 316 K CB -0.086 32.398 32.500 -0.027 0.000 0.721 316 K HN 0.209 nan 8.250 nan 0.000 0.447 317 A N 1.598 124.436 122.820 0.029 0.000 1.930 317 A HA -0.137 4.188 4.320 0.009 0.000 0.217 317 A C 2.031 179.601 177.584 -0.024 0.000 1.175 317 A CA 1.088 53.119 52.037 -0.009 0.000 0.627 317 A CB -0.261 18.718 19.000 -0.034 0.000 0.815 317 A HN 0.202 nan 8.150 nan 0.000 0.443 318 R N -2.189 118.323 120.500 0.020 0.000 2.090 318 R HA -0.097 4.249 4.340 0.009 0.000 0.228 318 R C 2.124 178.459 176.300 0.059 0.000 1.110 318 R CA 1.429 57.542 56.100 0.021 0.000 0.973 318 R CB -0.542 29.790 30.300 0.052 0.000 0.869 318 R HN 0.669 nan 8.270 nan 0.000 0.440 319 Y N 2.776 123.066 120.300 -0.016 0.000 2.030 319 Y HA -0.266 4.289 4.550 0.009 0.000 0.274 319 Y C 2.179 178.076 175.900 -0.006 0.000 1.153 319 Y CA 1.889 59.988 58.100 -0.003 0.000 1.115 319 Y CB -0.495 37.936 38.460 -0.049 0.000 0.969 319 Y HN 0.017 nan 8.280 nan 0.000 0.488 320 L N 0.016 121.247 121.223 0.013 0.000 2.187 320 L HA -0.209 4.136 4.340 0.009 0.000 0.213 320 L C 1.853 178.659 176.870 -0.108 0.000 1.100 320 L CA 2.128 56.915 54.840 -0.087 0.000 0.765 320 L CB -0.868 41.216 42.059 0.042 0.000 0.904 320 L HN 0.316 nan 8.230 nan 0.000 0.437 321 K N 0.364 120.693 120.400 -0.119 0.000 2.062 321 K HA -0.088 4.237 4.320 0.009 0.000 0.205 321 K C 1.875 178.466 176.600 -0.015 0.000 1.051 321 K CA 1.302 57.541 56.287 -0.081 0.000 0.941 321 K CB -0.150 32.246 32.500 -0.173 0.000 0.719 321 K HN 0.455 nan 8.250 nan 0.000 0.440 322 N N 0.951 119.604 118.700 -0.079 0.000 2.309 322 N HA -0.103 4.642 4.740 0.009 0.000 0.182 322 N C 1.434 176.872 175.510 -0.120 0.000 1.018 322 N CA 0.934 53.940 53.050 -0.073 0.000 0.876 322 N CB 0.013 38.467 38.487 -0.054 0.000 0.972 322 N HN 0.145 nan 8.380 nan 0.000 0.434 323 R N 0.772 121.131 120.500 -0.235 0.000 2.310 323 R HA 0.143 4.488 4.340 0.009 0.000 0.202 323 R C -0.192 176.055 176.300 -0.089 0.000 0.933 323 R CA 0.044 56.019 56.100 -0.208 0.000 1.054 323 R CB 0.202 30.279 30.300 -0.372 0.000 0.985 323 R HN 0.223 nan 8.270 nan 0.000 0.489 324 Q N 0.492 120.275 119.800 -0.027 0.000 2.464 324 Q HA -0.179 4.167 4.340 0.009 0.000 0.304 324 Q C -0.737 175.298 176.000 0.058 0.000 1.401 324 Q CA 0.308 56.139 55.803 0.047 0.000 0.806 324 Q CB -1.812 26.933 28.738 0.012 0.000 1.134 324 Q HN 0.356 nan 8.270 nan 0.000 0.411 325 L N -1.118 120.160 121.223 0.092 0.000 2.490 325 L HA 0.428 4.774 4.340 0.009 0.000 0.245 325 L C 1.661 178.623 176.870 0.153 0.000 1.185 325 L CA 0.385 55.281 54.840 0.092 0.000 0.813 325 L CB 0.142 42.245 42.059 0.074 0.000 1.233 325 L HN 0.336 nan 8.230 nan 0.000 0.489 326 A N -0.070 122.812 122.820 0.102 0.000 2.014 326 A HA 0.371 4.697 4.320 0.009 0.000 0.218 326 A C 0.887 178.570 177.584 0.166 0.000 1.163 326 A CA 1.275 53.356 52.037 0.074 0.000 0.652 326 A CB -0.315 18.699 19.000 0.023 0.000 0.808 326 A HN 0.955 nan 8.150 nan 0.000 0.449 327 G N -2.949 105.958 108.800 0.179 0.000 2.344 327 G HA2 0.576 4.541 3.960 0.009 0.000 0.282 327 G HA3 0.576 4.541 3.960 0.009 0.000 0.282 327 G C -0.903 174.045 174.900 0.080 0.000 1.281 327 G CA -0.095 45.104 45.100 0.165 0.000 0.877 327 G HN 1.149 nan 8.290 nan 0.000 0.494 328 A N -0.493 122.359 122.820 0.054 0.000 2.350 328 A HA 0.896 5.221 4.320 0.009 0.000 0.318 328 A C -0.316 177.327 177.584 0.097 0.000 1.132 328 A CA -0.557 51.525 52.037 0.075 0.000 0.811 328 A CB 1.897 20.927 19.000 0.051 0.000 1.313 328 A HN 1.451 nan 8.150 nan 0.000 0.454 329 M N 2.223 121.924 119.600 0.169 0.000 2.263 329 M HA 0.495 4.980 4.480 0.009 0.000 0.295 329 M C -2.066 174.414 176.300 0.299 0.000 1.028 329 M CA -0.486 54.962 55.300 0.247 0.000 0.921 329 M CB 1.368 34.178 32.600 0.349 0.000 1.601 329 M HN 0.367 nan 8.290 nan 0.000 0.440 330 V N 5.955 126.031 119.914 0.270 0.000 2.347 330 V HA 0.303 4.428 4.120 0.009 0.000 0.280 330 V C -0.498 175.806 176.094 0.350 0.000 1.021 330 V CA -0.615 61.828 62.300 0.239 0.000 0.847 330 V CB 1.373 33.267 31.823 0.118 0.000 0.990 330 V HN 0.866 nan 8.190 nan 0.000 0.444 331 W N 6.385 127.784 121.300 0.166 0.000 2.311 331 W HA 0.542 5.207 4.660 0.008 0.000 0.310 331 W C 0.323 176.925 176.519 0.138 0.000 1.274 331 W CA 0.001 57.444 57.345 0.164 0.000 1.215 331 W CB 0.954 30.435 29.460 0.035 0.000 1.227 331 W HN 0.929 nan 8.180 nan 0.000 0.523 332 A N 5.810 128.113 122.820 -0.862 0.000 2.009 332 A HA -0.253 4.072 4.320 0.009 0.000 0.247 332 A C 0.268 177.693 177.584 -0.264 0.000 1.355 332 A CA 0.494 52.065 52.037 -0.777 0.000 0.696 332 A CB -1.614 16.934 19.000 -0.753 0.000 1.175 332 A HN 0.849 nan 8.150 nan 0.000 0.279 333 L N 0.587 121.702 121.223 -0.181 0.000 2.275 333 L HA -0.111 4.235 4.340 0.009 0.000 0.215 333 L C 2.167 179.082 176.870 0.074 0.000 1.119 333 L CA 1.941 56.796 54.840 0.024 0.000 0.790 333 L CB -0.186 41.874 42.059 0.002 0.000 0.919 333 L HN 0.987 nan 8.230 nan 0.000 0.443 334 D N -1.034 119.265 120.400 -0.167 0.000 2.363 334 D HA -0.123 4.523 4.640 0.009 0.000 0.226 334 D C 1.687 177.903 176.300 -0.141 0.000 1.020 334 D CA 0.591 54.391 54.000 -0.332 0.000 0.892 334 D CB 0.023 40.526 40.800 -0.495 0.000 0.900 334 D HN 0.296 nan 8.370 nan 0.000 0.531 335 L N -0.705 120.497 121.223 -0.036 0.000 2.664 335 L HA 0.220 4.566 4.340 0.009 0.000 0.233 335 L C 0.902 177.857 176.870 0.142 0.000 1.113 335 L CA -0.303 54.537 54.840 -0.000 0.000 0.896 335 L CB 0.098 42.144 42.059 -0.022 0.000 1.163 335 L HN 0.083 nan 8.230 nan 0.000 0.497 336 D N 0.513 121.092 120.400 0.297 0.000 2.411 336 D HA -0.032 4.614 4.640 0.009 0.000 0.251 336 D C -0.323 176.306 176.300 0.548 0.000 1.201 336 D CA -0.137 54.113 54.000 0.416 0.000 0.996 336 D CB 1.207 42.266 40.800 0.432 0.000 1.101 336 D HN -0.154 nan 8.370 nan 0.000 0.504 337 D N 0.885 121.565 120.400 0.467 0.000 2.600 337 D HA -0.009 4.637 4.640 0.009 0.000 0.226 337 D C 1.125 177.393 176.300 -0.053 0.000 1.119 337 D CA -0.330 53.827 54.000 0.261 0.000 1.051 337 D CB -0.964 39.962 40.800 0.210 0.000 1.106 337 D HN 0.300 nan 8.370 nan 0.000 0.491 338 F N 0.902 120.663 119.950 -0.315 0.000 2.269 338 F HA -0.004 4.528 4.527 0.008 0.000 0.301 338 F C 1.689 177.104 175.800 -0.641 0.000 1.082 338 F CA 0.719 58.144 58.000 -0.959 0.000 1.360 338 F CB -0.514 38.169 39.000 -0.528 0.000 1.041 338 F HN 0.071 nan 8.300 nan 0.000 0.512 339 R N 0.544 120.490 120.500 -0.924 0.000 2.200 339 R HA 0.185 4.530 4.340 0.009 0.000 0.208 339 R C 1.759 177.848 176.300 -0.352 0.000 1.033 339 R CA 0.612 56.331 56.100 -0.636 0.000 1.000 339 R CB -0.594 29.292 30.300 -0.690 0.000 0.906 339 R HN 0.560 nan 8.270 nan 0.000 0.462 340 G N 1.268 109.904 108.800 -0.272 0.000 2.179 340 G HA2 -0.307 3.658 3.960 0.009 0.000 0.257 340 G HA3 -0.307 3.658 3.960 0.009 0.000 0.257 340 G C 0.648 175.484 174.900 -0.107 0.000 1.010 340 G CA 1.000 46.024 45.100 -0.126 0.000 0.736 340 G HN 0.485 nan 8.290 nan 0.000 0.513 341 T N -4.050 110.408 114.554 -0.159 0.000 3.132 341 T HA 0.549 4.905 4.350 0.009 0.000 0.274 341 T C 1.362 175.890 174.700 -0.287 0.000 1.011 341 T CA 0.396 62.359 62.100 -0.228 0.000 0.899 341 T CB -0.027 68.639 68.868 -0.337 0.000 1.089 341 T HN 0.160 nan 8.240 nan 0.000 0.543 342 F N 0.261 120.117 119.950 -0.156 0.000 2.653 342 F HA 0.338 4.870 4.527 0.008 0.000 0.288 342 F C 1.860 177.617 175.800 -0.072 0.000 1.121 342 F CA -0.456 57.478 58.000 -0.110 0.000 1.384 342 F CB 0.441 39.364 39.000 -0.128 0.000 1.115 342 F HN 0.246 nan 8.300 nan 0.000 0.599 343 c N 0.733 119.396 118.600 0.105 0.000 2.614 343 c HA 0.628 5.203 4.570 0.009 0.000 0.299 343 c C 1.402 175.517 174.090 0.042 0.000 1.293 343 c CA 0.124 56.466 56.329 0.021 0.000 1.713 343 c CB -1.585 40.919 42.510 -0.010 0.000 1.890 343 c HN 0.781 nan 8.230 nan 0.000 0.602 344 G N 1.288 110.117 108.800 0.047 0.000 2.496 344 G HA2 -0.211 3.754 3.960 0.009 0.000 0.243 344 G HA3 -0.211 3.754 3.960 0.009 0.000 0.243 344 G C 0.093 175.011 174.900 0.031 0.000 1.176 344 G CA 0.036 45.163 45.100 0.045 0.000 0.940 344 G HN 0.747 nan 8.290 nan 0.000 0.573 345 Q N 1.489 121.311 119.800 0.038 0.000 3.752 345 Q HA -0.146 4.199 4.340 0.009 0.000 0.392 345 Q C 0.588 176.606 176.000 0.031 0.000 1.028 345 Q CA 1.404 57.227 55.803 0.034 0.000 1.306 345 Q CB -1.124 27.642 28.738 0.046 0.000 1.018 345 Q HN 1.106 nan 8.270 nan 0.000 0.460 346 N N 4.551 123.257 118.700 0.011 0.000 2.429 346 N HA 0.174 4.919 4.740 0.009 0.000 0.298 346 N C -0.724 174.796 175.510 0.016 0.000 1.256 346 N CA 0.183 53.233 53.050 -0.000 0.000 1.090 346 N CB 0.184 38.660 38.487 -0.019 0.000 1.477 346 N HN 0.584 nan 8.380 nan 0.000 0.491 347 L N 0.732 121.976 121.223 0.034 0.000 2.386 347 L HA 0.452 4.797 4.340 0.009 0.000 0.271 347 L C -0.240 176.663 176.870 0.054 0.000 0.993 347 L CA -0.834 54.042 54.840 0.060 0.000 0.819 347 L CB 2.196 44.308 42.059 0.088 0.000 1.294 347 L HN 0.420 nan 8.230 nan 0.000 0.414 348 T N 3.470 118.061 114.554 0.062 0.000 2.749 348 T HA 0.390 4.745 4.350 0.009 0.000 0.295 348 T C -0.270 174.531 174.700 0.168 0.000 0.936 348 T CA 0.212 62.304 62.100 -0.013 0.000 1.060 348 T CB -0.172 68.693 68.868 -0.006 0.000 0.904 348 T HN 0.431 nan 8.240 nan 0.000 0.500 349 F N 4.846 124.888 119.950 0.154 0.000 2.860 349 F HA -0.123 4.410 4.527 0.009 0.000 0.355 349 F C -1.414 174.466 175.800 0.132 0.000 1.024 349 F CA 0.129 58.226 58.000 0.161 0.000 1.160 349 F CB -1.722 37.355 39.000 0.130 0.000 1.422 349 F HN 0.520 nan 8.300 nan 0.000 0.766 350 P HA -0.226 nan 4.420 nan 0.000 0.213 350 P C 1.880 179.260 177.300 0.133 0.000 1.170 350 P CA 1.529 64.760 63.100 0.217 0.000 0.902 350 P CB 0.321 32.194 31.700 0.290 0.000 0.789 351 L N -0.249 121.001 121.223 0.046 0.000 1.989 351 L HA -0.138 4.207 4.340 0.009 0.000 0.211 351 L C 2.750 179.628 176.870 0.013 0.000 1.071 351 L CA 2.338 57.133 54.840 -0.076 0.000 0.749 351 L CB -2.179 39.717 42.059 -0.271 0.000 0.890 351 L HN 0.023 nan 8.230 nan 0.000 0.431 352 T N -1.432 113.169 114.554 0.078 0.000 2.788 352 T HA -0.149 4.206 4.350 0.009 0.000 0.268 352 T C 2.072 176.802 174.700 0.051 0.000 1.044 352 T CA 1.482 63.614 62.100 0.053 0.000 1.139 352 T CB -0.263 68.621 68.868 0.025 0.000 0.867 352 T HN 0.282 nan 8.240 nan 0.000 0.454 353 S N 1.603 117.362 115.700 0.098 0.000 2.356 353 S HA -0.056 4.420 4.470 0.009 0.000 0.223 353 S C 2.641 177.275 174.600 0.057 0.000 1.032 353 S CA 0.960 59.212 58.200 0.087 0.000 1.005 353 S CB -0.681 62.597 63.200 0.129 0.000 0.867 353 S HN 0.612 nan 8.310 nan 0.000 0.449 354 A N 1.371 124.222 122.820 0.052 0.000 1.892 354 A HA -0.114 4.211 4.320 0.009 0.000 0.218 354 A C 2.376 179.969 177.584 0.014 0.000 1.188 354 A CA 1.913 53.969 52.037 0.031 0.000 0.631 354 A CB -1.106 17.906 19.000 0.020 0.000 0.822 354 A HN 0.349 nan 8.150 nan 0.000 0.447 355 V N 0.224 120.143 119.914 0.008 0.000 2.295 355 V HA -0.276 3.849 4.120 0.009 0.000 0.246 355 V C 2.550 178.638 176.094 -0.009 0.000 1.049 355 V CA 2.377 64.674 62.300 -0.005 0.000 1.024 355 V CB -0.681 31.142 31.823 0.001 0.000 0.648 355 V HN 0.668 nan 8.190 nan 0.000 0.447 356 K N -0.128 120.276 120.400 0.007 0.000 2.063 356 K HA -0.246 4.079 4.320 0.009 0.000 0.208 356 K C 1.878 178.485 176.600 0.012 0.000 1.048 356 K CA 1.948 58.242 56.287 0.013 0.000 0.928 356 K CB -0.271 32.244 32.500 0.025 0.000 0.713 356 K HN 0.492 nan 8.250 nan 0.000 0.442 357 D N 0.282 120.692 120.400 0.016 0.000 2.117 357 D HA -0.145 4.500 4.640 0.009 0.000 0.197 357 D C 1.987 178.288 176.300 0.002 0.000 0.987 357 D CA 1.143 55.153 54.000 0.016 0.000 0.829 357 D CB -0.149 40.665 40.800 0.023 0.000 0.961 357 D HN 0.071 nan 8.370 nan 0.000 0.460 358 V N 1.093 120.998 119.914 -0.015 0.000 2.358 358 V HA -0.203 3.923 4.120 0.009 0.000 0.246 358 V C 2.461 178.507 176.094 -0.081 0.000 1.047 358 V CA 0.952 63.229 62.300 -0.039 0.000 1.035 358 V CB -0.356 31.438 31.823 -0.048 0.000 0.658 358 V HN 0.120 nan 8.190 nan 0.000 0.452 359 L N 0.505 121.662 121.223 -0.109 0.000 2.191 359 L HA -0.049 4.296 4.340 0.009 0.000 0.212 359 L C 2.390 179.260 176.870 0.000 0.000 1.103 359 L CA 2.031 56.764 54.840 -0.178 0.000 0.769 359 L CB -1.261 40.725 42.059 -0.123 0.000 0.908 359 L HN 0.336 nan 8.230 nan 0.000 0.438 360 A N -1.727 121.108 122.820 0.025 0.000 2.169 360 A HA 0.009 4.335 4.320 0.009 0.000 0.212 360 A C 1.255 178.871 177.584 0.054 0.000 1.153 360 A CA 0.097 52.169 52.037 0.059 0.000 0.756 360 A CB -0.265 18.762 19.000 0.044 0.000 0.813 360 A HN 0.418 nan 8.150 nan 0.000 0.471 361 E N -0.475 119.746 120.200 0.035 0.000 3.196 361 E HA 0.329 4.684 4.350 0.009 0.000 0.268 361 E C 0.159 176.796 176.600 0.063 0.000 1.430 361 E CA -0.665 55.757 56.400 0.037 0.000 1.176 361 E CB 0.263 29.975 29.700 0.020 0.000 1.228 361 E HN 0.109 nan 8.360 nan 0.000 0.730 362 V N 0.000 119.948 119.914 0.057 0.000 2.409 362 V HA 0.000 4.125 4.120 0.009 0.000 0.244 362 V CA 0.000 62.346 62.300 0.077 0.000 1.235 362 V CB 0.000 31.856 31.823 0.055 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556