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 1tkk_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKIIRIETSR IAVPLTKPFK TALRTVYTAE SVIVRITYDS GAVGWGEAPP DATA SEQUENCE TLVITGDSMD SIESAIHHVL KPALLGKSLA GYEAILHDIQ HLLTGNMSAK DATA SEQUENCE AAVEMALYDG WAQMCGLPLY QMLGGYRDTL ETDYTVSVNS PEEMAADAEN DATA SEQUENCE YLKQGFQTLK IKVGKDDIAT DIARIQEIRK RVGSAVKLRL DANQGWRPKE DATA SEQUENCE AVTAIRKMED AGLGIELVEQ PVHKDDLAGL KKVTDATDTP IMADESVFTP DATA SEQUENCE RQAFEVLQTR SADLINIKLM KAGGISGAEK INAMAEACGV ECMVGSMIET DATA SEQUENCE KLGITAAAHF AASKRNITRF DFDAPLMLKT DVFNGGITYS GSTISMPGKP DATA SEQUENCE GLGIIGAAL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.383 176.300 0.138 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.039 0.000 1.302 2 K N 1.598 122.092 120.400 0.157 0.000 2.172 2 K HA 0.698 5.017 4.320 -0.002 0.000 0.276 2 K C -1.213 175.510 176.600 0.205 0.000 1.013 2 K CA -0.663 55.717 56.287 0.155 0.000 0.913 2 K CB 1.160 33.707 32.500 0.079 0.000 1.055 2 K HN 0.473 nan 8.250 nan 0.000 0.461 3 I N 4.975 125.618 120.570 0.121 0.000 2.598 3 I HA -0.084 4.085 4.170 -0.002 0.000 0.284 3 I C 1.414 177.472 176.117 -0.099 0.000 1.140 3 I CA 0.566 61.791 61.300 -0.124 0.000 1.420 3 I CB 0.250 38.171 38.000 -0.132 0.000 1.387 3 I HN 0.657 nan 8.210 nan 0.000 0.553 4 I N 2.641 123.123 120.570 -0.147 0.000 4.624 4 I HA 0.410 4.579 4.170 -0.002 0.000 0.327 4 I C 0.613 176.661 176.117 -0.115 0.000 1.295 4 I CA -0.204 61.039 61.300 -0.094 0.000 1.267 4 I CB 0.427 38.397 38.000 -0.049 0.000 1.249 4 I HN 0.463 nan 8.210 nan 0.000 0.440 5 R N 1.702 122.099 120.500 -0.171 0.000 2.626 5 R HA 0.722 5.061 4.340 -0.002 0.000 0.274 5 R C -1.983 174.189 176.300 -0.213 0.000 1.031 5 R CA -0.634 55.371 56.100 -0.158 0.000 0.898 5 R CB 2.739 32.964 30.300 -0.124 0.000 1.222 5 R HN 0.202 nan 8.270 nan 0.000 0.455 6 I N 3.020 123.475 120.570 -0.192 0.000 2.500 6 I HA 0.324 4.493 4.170 -0.002 0.000 0.286 6 I C -0.739 175.259 176.117 -0.197 0.000 1.063 6 I CA -0.578 60.583 61.300 -0.231 0.000 1.062 6 I CB 2.251 40.090 38.000 -0.267 0.000 1.223 6 I HN 0.560 nan 8.210 nan 0.000 0.435 7 E N 3.640 123.747 120.200 -0.154 0.000 2.299 7 E HA 0.656 5.005 4.350 -0.002 0.000 0.265 7 E C -0.844 175.752 176.600 -0.006 0.000 0.911 7 E CA -0.814 55.561 56.400 -0.041 0.000 0.789 7 E CB 2.750 32.419 29.700 -0.051 0.000 1.246 7 E HN 0.613 nan 8.360 nan 0.000 0.427 8 T N -1.519 113.115 114.554 0.132 0.000 2.907 8 T HA 0.735 5.084 4.350 -0.002 0.000 0.292 8 T C -0.306 174.447 174.700 0.088 0.000 1.043 8 T CA -0.797 61.378 62.100 0.126 0.000 1.003 8 T CB 1.563 70.564 68.868 0.222 0.000 1.084 8 T HN 0.494 nan 8.240 nan 0.000 0.483 9 S N 1.135 116.886 115.700 0.085 0.000 2.776 9 S HA 0.826 5.295 4.470 -0.002 0.000 0.292 9 S C -1.252 173.398 174.600 0.083 0.000 1.187 9 S CA -1.357 56.886 58.200 0.071 0.000 0.834 9 S CB 1.576 64.817 63.200 0.068 0.000 1.199 9 S HN 0.926 nan 8.310 nan 0.000 0.514 10 R N 0.082 120.622 120.500 0.067 0.000 2.744 10 R HA 0.752 5.091 4.340 -0.002 0.000 0.279 10 R C -0.937 175.398 176.300 0.058 0.000 0.977 10 R CA -0.749 55.392 56.100 0.067 0.000 0.906 10 R CB 1.802 32.132 30.300 0.049 0.000 1.197 10 R HN 0.821 nan 8.270 nan 0.000 0.463 11 I N -1.632 118.978 120.570 0.066 0.000 2.785 11 I HA 0.926 5.095 4.170 -0.002 0.000 0.302 11 I C -0.976 175.167 176.117 0.044 0.000 1.069 11 I CA -1.029 60.298 61.300 0.045 0.000 1.045 11 I CB 2.552 40.581 38.000 0.048 0.000 1.236 11 I HN 0.623 nan 8.210 nan 0.000 0.429 12 A N 4.361 127.200 122.820 0.031 0.000 2.427 12 A HA 0.810 5.129 4.320 -0.002 0.000 0.298 12 A C -1.319 176.281 177.584 0.027 0.000 1.036 12 A CA -0.566 51.492 52.037 0.034 0.000 0.701 12 A CB 1.858 20.878 19.000 0.034 0.000 1.250 12 A HN 0.609 nan 8.150 nan 0.000 0.412 13 V N 3.938 123.872 119.914 0.032 0.000 2.567 13 V HA 0.392 4.511 4.120 -0.002 0.000 0.298 13 V C -2.610 173.507 176.094 0.039 0.000 1.047 13 V CA -1.504 60.813 62.300 0.028 0.000 0.880 13 V CB 1.889 33.726 31.823 0.023 0.000 1.009 13 V HN 0.794 nan 8.190 nan 0.000 0.429 14 P HA 0.213 nan 4.420 nan 0.000 0.269 14 P C -0.643 176.695 177.300 0.064 0.000 1.215 14 P CA -0.254 62.885 63.100 0.065 0.000 0.780 14 P CB 0.601 32.338 31.700 0.062 0.000 0.898 15 L N 1.729 123.002 121.223 0.085 0.000 2.350 15 L HA 0.199 4.538 4.340 -0.002 0.000 0.275 15 L C 1.745 178.676 176.870 0.101 0.000 1.099 15 L CA 0.636 55.524 54.840 0.080 0.000 0.808 15 L CB 0.066 42.173 42.059 0.081 0.000 1.149 15 L HN 0.410 nan 8.230 nan 0.000 0.442 16 T N 0.575 115.190 114.554 0.102 0.000 2.607 16 T HA -0.168 4.181 4.350 -0.002 0.000 0.267 16 T C 0.722 175.503 174.700 0.135 0.000 1.049 16 T CA 1.471 63.640 62.100 0.115 0.000 1.162 16 T CB -0.092 68.855 68.868 0.133 0.000 0.863 16 T HN 0.369 nan 8.240 nan 0.000 0.424 17 K N 1.218 121.718 120.400 0.166 0.000 2.316 17 K HA 0.394 4.713 4.320 -0.002 0.000 0.251 17 K C -3.016 173.678 176.600 0.157 0.000 0.934 17 K CA -2.599 53.791 56.287 0.173 0.000 0.802 17 K CB 1.797 34.430 32.500 0.222 0.000 1.171 17 K HN -0.129 nan 8.250 nan 0.000 0.426 18 P HA -0.084 nan 4.420 nan 0.000 0.262 18 P C -1.182 176.145 177.300 0.045 0.000 1.182 18 P CA 0.163 63.272 63.100 0.015 0.000 0.761 18 P CB 0.143 31.823 31.700 -0.032 0.000 0.795 19 F N 4.720 124.585 119.950 -0.143 0.000 2.411 19 F HA 0.352 4.878 4.527 -0.002 0.000 0.355 19 F C 0.159 175.872 175.800 -0.146 0.000 1.117 19 F CA -0.254 57.674 58.000 -0.120 0.000 1.139 19 F CB 0.745 39.672 39.000 -0.121 0.000 1.120 19 F HN 0.099 nan 8.300 nan 0.000 0.493 20 K N 5.184 125.179 120.400 -0.674 0.000 2.471 20 K HA 0.430 4.748 4.320 -0.002 0.000 0.252 20 K C -0.530 175.716 176.600 -0.590 0.000 0.938 20 K CA -0.779 55.215 56.287 -0.489 0.000 0.796 20 K CB 2.087 34.432 32.500 -0.257 0.000 1.161 20 K HN 0.737 nan 8.250 nan 0.000 0.425 21 T N -2.164 112.127 114.554 -0.439 0.000 2.807 21 T HA 0.485 4.834 4.350 -0.002 0.000 0.277 21 T C 1.061 175.647 174.700 -0.191 0.000 1.006 21 T CA -0.483 61.423 62.100 -0.322 0.000 1.006 21 T CB 1.471 70.174 68.868 -0.275 0.000 1.274 21 T HN 0.395 nan 8.240 nan 0.000 0.569 22 A N -0.339 122.385 122.820 -0.161 0.000 2.119 22 A HA 0.258 4.577 4.320 -0.002 0.000 0.217 22 A C 2.082 179.616 177.584 -0.083 0.000 1.153 22 A CA 0.743 52.710 52.037 -0.118 0.000 0.692 22 A CB -1.004 17.910 19.000 -0.144 0.000 0.799 22 A HN 0.729 nan 8.150 nan 0.000 0.458 23 L N -1.349 119.825 121.223 -0.082 0.000 2.357 23 L HA 0.198 4.537 4.340 -0.002 0.000 0.211 23 L C 1.251 178.102 176.870 -0.032 0.000 1.075 23 L CA 0.431 55.244 54.840 -0.045 0.000 0.830 23 L CB -0.071 41.968 42.059 -0.033 0.000 0.996 23 L HN 0.573 nan 8.230 nan 0.000 0.467 24 R N -1.623 118.845 120.500 -0.054 0.000 2.741 24 R HA 0.491 4.830 4.340 -0.002 0.000 0.274 24 R C -1.482 174.767 176.300 -0.085 0.000 1.029 24 R CA -0.715 55.363 56.100 -0.037 0.000 0.880 24 R CB 1.423 31.725 30.300 0.003 0.000 1.264 24 R HN -0.332 nan 8.270 nan 0.000 0.465 25 T N 1.056 115.562 114.554 -0.079 0.000 2.879 25 T HA 0.437 4.785 4.350 -0.002 0.000 0.290 25 T C -1.172 173.403 174.700 -0.209 0.000 0.993 25 T CA -0.577 61.410 62.100 -0.189 0.000 0.975 25 T CB 1.764 70.487 68.868 -0.242 0.000 0.981 25 T HN 0.335 nan 8.240 nan 0.000 0.439 26 V N 4.364 124.171 119.914 -0.179 0.000 2.417 26 V HA 0.337 4.456 4.120 -0.002 0.000 0.291 26 V C -0.378 175.561 176.094 -0.258 0.000 1.024 26 V CA -0.456 61.783 62.300 -0.101 0.000 0.861 26 V CB 1.204 33.072 31.823 0.074 0.000 0.985 26 V HN 0.960 nan 8.190 nan 0.000 0.436 27 Y N 1.969 122.317 120.300 0.080 0.000 2.522 27 Y HA 0.226 4.775 4.550 -0.002 0.000 0.277 27 Y C 1.396 177.328 175.900 0.054 0.000 1.104 27 Y CA 0.566 58.706 58.100 0.067 0.000 1.260 27 Y CB 0.789 39.280 38.460 0.051 0.000 1.151 27 Y HN 0.612 nan 8.280 nan 0.000 0.539 28 T N -0.003 114.660 114.554 0.183 0.000 2.952 28 T HA 0.741 5.090 4.350 -0.002 0.000 0.305 28 T C -1.111 173.630 174.700 0.068 0.000 1.064 28 T CA -0.840 61.327 62.100 0.112 0.000 1.008 28 T CB 1.116 70.049 68.868 0.109 0.000 1.078 28 T HN 0.154 nan 8.240 nan 0.000 0.459 29 A N 3.971 126.814 122.820 0.039 0.000 2.362 29 A HA 0.642 4.961 4.320 -0.002 0.000 0.276 29 A C 0.066 177.671 177.584 0.036 0.000 1.153 29 A CA -0.362 51.686 52.037 0.019 0.000 0.813 29 A CB 0.048 19.046 19.000 -0.002 0.000 1.081 29 A HN 0.882 nan 8.150 nan 0.000 0.507 30 E N 1.053 121.276 120.200 0.039 0.000 2.227 30 E HA 0.676 5.025 4.350 -0.002 0.000 0.268 30 E C -0.994 175.636 176.600 0.050 0.000 0.907 30 E CA -0.579 55.849 56.400 0.047 0.000 0.786 30 E CB 2.103 31.832 29.700 0.048 0.000 1.191 30 E HN 0.483 nan 8.360 nan 0.000 0.411 31 S N 0.731 116.471 115.700 0.066 0.000 2.533 31 S HA 0.279 4.748 4.470 -0.002 0.000 0.271 31 S C -1.012 173.642 174.600 0.090 0.000 1.143 31 S CA -0.725 57.521 58.200 0.076 0.000 0.891 31 S CB 1.579 64.837 63.200 0.095 0.000 1.105 31 S HN 0.255 nan 8.310 nan 0.000 0.468 32 V N 3.892 123.857 119.914 0.084 0.000 2.530 32 V HA 0.420 4.539 4.120 -0.002 0.000 0.282 32 V C -0.299 175.866 176.094 0.119 0.000 1.048 32 V CA -0.041 62.315 62.300 0.093 0.000 0.997 32 V CB 0.713 32.583 31.823 0.079 0.000 0.987 32 V HN 0.690 nan 8.190 nan 0.000 0.477 33 I N 4.983 125.643 120.570 0.150 0.000 2.406 33 I HA 0.402 4.570 4.170 -0.002 0.000 0.290 33 I C -0.308 175.892 176.117 0.137 0.000 0.999 33 I CA -0.453 60.969 61.300 0.203 0.000 1.124 33 I CB 1.966 40.189 38.000 0.372 0.000 1.289 33 I HN 0.297 nan 8.210 nan 0.000 0.441 34 V N 6.855 126.824 119.914 0.091 0.000 2.539 34 V HA 0.507 4.626 4.120 -0.002 0.000 0.292 34 V C 0.062 176.089 176.094 -0.112 0.000 1.045 34 V CA -0.655 61.640 62.300 -0.009 0.000 0.945 34 V CB 1.536 33.345 31.823 -0.023 0.000 0.993 34 V HN 0.637 nan 8.190 nan 0.000 0.464 35 R N 4.301 124.655 120.500 -0.242 0.000 2.513 35 R HA 0.626 4.965 4.340 -0.002 0.000 0.301 35 R C -1.236 174.859 176.300 -0.342 0.000 0.968 35 R CA -0.550 55.275 56.100 -0.458 0.000 0.872 35 R CB 2.067 32.008 30.300 -0.598 0.000 1.177 35 R HN 0.605 nan 8.270 nan 0.000 0.444 36 I N 2.799 123.163 120.570 -0.342 0.000 2.330 36 I HA 0.193 4.362 4.170 -0.002 0.000 0.286 36 I C -0.096 175.723 176.117 -0.495 0.000 1.025 36 I CA -0.441 60.611 61.300 -0.413 0.000 1.197 36 I CB 1.835 39.576 38.000 -0.432 0.000 1.358 36 I HN 0.467 nan 8.210 nan 0.000 0.467 37 T N 5.668 119.980 114.554 -0.403 0.000 2.780 37 T HA 0.376 4.725 4.350 -0.002 0.000 0.294 37 T C -0.314 174.188 174.700 -0.331 0.000 0.949 37 T CA 0.010 61.954 62.100 -0.260 0.000 1.074 37 T CB 0.324 69.096 68.868 -0.160 0.000 0.910 37 T HN 0.179 nan 8.240 nan 0.000 0.501 38 Y N 1.419 121.694 120.300 -0.041 0.000 2.496 38 Y HA 0.251 4.800 4.550 -0.001 0.000 0.325 38 Y C 1.780 177.671 175.900 -0.015 0.000 1.271 38 Y CA -1.017 57.070 58.100 -0.022 0.000 1.368 38 Y CB 0.588 39.042 38.460 -0.009 0.000 1.415 38 Y HN 0.620 nan 8.280 nan 0.000 0.527 39 D N -1.658 118.848 120.400 0.176 0.000 2.363 39 D HA -0.091 4.548 4.640 -0.002 0.000 0.226 39 D C 1.004 177.349 176.300 0.075 0.000 1.020 39 D CA 0.895 54.948 54.000 0.088 0.000 0.892 39 D CB -0.475 40.366 40.800 0.068 0.000 0.900 39 D HN 0.382 nan 8.370 nan 0.000 0.531 40 S N -1.837 113.919 115.700 0.094 0.000 2.556 40 S HA 0.418 4.887 4.470 -0.002 0.000 0.216 40 S C 1.804 176.439 174.600 0.059 0.000 0.970 40 S CA 0.098 58.333 58.200 0.058 0.000 0.912 40 S CB 0.039 63.260 63.200 0.035 0.000 0.790 40 S HN 0.461 nan 8.310 nan 0.000 0.504 41 G N 1.060 109.905 108.800 0.074 0.000 2.179 41 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.260 41 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.260 41 G C 0.350 175.305 174.900 0.091 0.000 0.977 41 G CA -0.063 45.076 45.100 0.066 0.000 0.641 41 G HN 1.309 nan 8.290 nan 0.000 0.533 42 A N -0.405 122.490 122.820 0.125 0.000 2.445 42 A HA 0.623 4.942 4.320 -0.002 0.000 0.242 42 A C 0.373 178.100 177.584 0.237 0.000 1.075 42 A CA 0.712 52.840 52.037 0.152 0.000 0.777 42 A CB 0.895 19.943 19.000 0.080 0.000 1.013 42 A HN 1.228 nan 8.150 nan 0.000 0.493 43 V N 2.088 122.118 119.914 0.192 0.000 2.444 43 V HA 0.604 4.722 4.120 -0.002 0.000 0.294 43 V C 0.807 176.989 176.094 0.146 0.000 1.022 43 V CA -0.127 62.218 62.300 0.074 0.000 0.850 43 V CB 1.488 33.251 31.823 -0.100 0.000 0.992 43 V HN 1.187 nan 8.190 nan 0.000 0.426 44 G N 2.927 111.831 108.800 0.173 0.000 2.400 44 G HA2 0.572 4.531 3.960 -0.002 0.000 0.301 44 G HA3 0.572 4.531 3.960 -0.002 0.000 0.301 44 G C -1.574 173.304 174.900 -0.038 0.000 1.154 44 G CA -0.334 44.893 45.100 0.212 0.000 0.852 44 G HN 0.578 nan 8.290 nan 0.000 0.511 45 W N -0.081 121.247 121.300 0.048 0.000 2.781 45 W HA 0.717 5.375 4.660 -0.003 0.000 0.345 45 W C 0.341 176.837 176.519 -0.039 0.000 1.085 45 W CA -0.285 57.056 57.345 -0.007 0.000 1.198 45 W CB 2.773 32.196 29.460 -0.062 0.000 1.423 45 W HN 0.873 nan 8.180 nan 0.000 0.532 46 G N 0.530 109.439 108.800 0.181 0.000 2.649 46 G HA2 0.612 4.571 3.960 -0.002 0.000 0.290 46 G HA3 0.612 4.571 3.960 -0.002 0.000 0.290 46 G C -1.998 172.941 174.900 0.065 0.000 1.426 46 G CA -0.790 44.357 45.100 0.079 0.000 0.794 46 G HN 0.475 nan 8.290 nan 0.000 0.483 47 E N -1.377 118.840 120.200 0.028 0.000 2.392 47 E HA 0.681 5.030 4.350 -0.002 0.000 0.279 47 E C -1.440 175.177 176.600 0.028 0.000 0.964 47 E CA -0.992 55.431 56.400 0.038 0.000 0.777 47 E CB 2.181 31.883 29.700 0.004 0.000 1.249 47 E HN 1.406 nan 8.360 nan 0.000 0.449 48 A N 3.788 126.633 122.820 0.042 0.000 2.485 48 A HA 0.544 4.863 4.320 -0.002 0.000 0.285 48 A C -2.900 174.707 177.584 0.039 0.000 1.045 48 A CA -1.203 50.853 52.037 0.032 0.000 0.792 48 A CB 1.561 20.581 19.000 0.034 0.000 1.307 48 A HN 0.443 nan 8.150 nan 0.000 0.406 49 P HA 0.494 nan 4.420 nan 0.000 0.282 49 P C -2.941 174.377 177.300 0.031 0.000 1.259 49 P CA -1.847 61.270 63.100 0.029 0.000 0.826 49 P CB 0.868 32.575 31.700 0.012 0.000 1.064 50 P HA 0.126 nan 4.420 nan 0.000 0.281 50 P C -0.355 176.968 177.300 0.037 0.000 1.252 50 P CA 0.149 63.272 63.100 0.039 0.000 0.778 50 P CB 0.051 31.776 31.700 0.042 0.000 0.895 51 T N 0.175 114.754 114.554 0.042 0.000 3.410 51 T HA 0.291 4.640 4.350 -0.002 0.000 0.328 51 T C 1.161 175.893 174.700 0.052 0.000 1.567 51 T CA -0.586 61.541 62.100 0.045 0.000 1.626 51 T CB -0.603 68.291 68.868 0.043 0.000 0.939 51 T HN 0.067 nan 8.240 nan 0.000 0.656 52 L N 1.642 122.893 121.223 0.046 0.000 2.129 52 L HA -0.099 4.240 4.340 -0.002 0.000 0.212 52 L C 2.490 179.384 176.870 0.041 0.000 1.087 52 L CA 1.505 56.370 54.840 0.042 0.000 0.757 52 L CB -0.260 41.822 42.059 0.038 0.000 0.896 52 L HN 0.682 nan 8.230 nan 0.000 0.434 53 V N -4.968 114.970 119.914 0.041 0.000 3.621 53 V HA 0.205 4.324 4.120 -0.002 0.000 0.285 53 V C 1.455 177.576 176.094 0.045 0.000 1.346 53 V CA 0.247 62.568 62.300 0.035 0.000 1.104 53 V CB 0.013 31.852 31.823 0.027 0.000 0.913 53 V HN 0.274 nan 8.190 nan 0.000 0.432 54 I N 1.197 121.809 120.570 0.071 0.000 3.393 54 I HA 0.060 4.229 4.170 -0.002 0.000 0.250 54 I C 2.463 178.708 176.117 0.213 0.000 1.122 54 I CA 1.321 62.695 61.300 0.123 0.000 1.484 54 I CB -0.086 37.971 38.000 0.095 0.000 1.468 54 I HN 0.347 nan 8.210 nan 0.000 0.461 55 T N -2.110 112.555 114.554 0.185 0.000 3.037 55 T HA 0.297 4.646 4.350 -0.002 0.000 0.252 55 T C 1.625 176.386 174.700 0.102 0.000 1.073 55 T CA 0.698 62.933 62.100 0.225 0.000 1.091 55 T CB 0.701 69.688 68.868 0.199 0.000 0.935 55 T HN 0.545 nan 8.240 nan 0.000 0.488 56 G N 1.563 110.404 108.800 0.068 0.000 2.195 56 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.246 56 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.246 56 G C -0.373 174.552 174.900 0.041 0.000 0.984 56 G CA 0.029 45.153 45.100 0.040 0.000 0.633 56 G HN 0.601 nan 8.290 nan 0.000 0.525 57 D N 1.457 121.888 120.400 0.053 0.000 2.264 57 D HA 0.525 5.163 4.640 -0.002 0.000 0.250 57 D C 0.764 177.091 176.300 0.044 0.000 1.113 57 D CA 0.807 54.835 54.000 0.048 0.000 0.871 57 D CB 1.603 42.435 40.800 0.053 0.000 1.167 57 D HN 0.530 nan 8.370 nan 0.000 0.447 58 S N 1.009 116.734 115.700 0.041 0.000 2.704 58 S HA 0.362 4.831 4.470 -0.002 0.000 0.305 58 S C 1.262 175.888 174.600 0.043 0.000 1.107 58 S CA -0.849 57.375 58.200 0.040 0.000 0.993 58 S CB 1.858 65.080 63.200 0.036 0.000 1.110 58 S HN 0.374 nan 8.310 nan 0.000 0.534 59 M N 0.745 120.371 119.600 0.043 0.000 2.159 59 M HA -0.107 4.372 4.480 -0.002 0.000 0.263 59 M C 0.994 177.322 176.300 0.047 0.000 1.063 59 M CA 1.438 56.766 55.300 0.047 0.000 1.110 59 M CB -0.661 31.966 32.600 0.045 0.000 1.374 59 M HN 0.702 nan 8.290 nan 0.000 0.411 60 D N 0.422 120.846 120.400 0.041 0.000 2.084 60 D HA -0.134 4.505 4.640 -0.002 0.000 0.194 60 D C 2.170 178.501 176.300 0.053 0.000 0.990 60 D CA 2.040 56.065 54.000 0.041 0.000 0.826 60 D CB -0.386 40.434 40.800 0.032 0.000 0.971 60 D HN 0.369 nan 8.370 nan 0.000 0.453 61 S N 0.279 116.008 115.700 0.048 0.000 2.368 61 S HA -0.141 4.328 4.470 -0.002 0.000 0.225 61 S C 2.288 176.927 174.600 0.064 0.000 1.030 61 S CA 0.729 58.960 58.200 0.052 0.000 0.999 61 S CB -0.707 62.517 63.200 0.041 0.000 0.844 61 S HN 0.262 nan 8.310 nan 0.000 0.459 62 I N 1.779 122.386 120.570 0.062 0.000 2.179 62 I HA -0.135 4.034 4.170 -0.002 0.000 0.242 62 I C 2.986 179.156 176.117 0.089 0.000 1.088 62 I CA 1.697 63.037 61.300 0.066 0.000 1.357 62 I CB -0.368 37.666 38.000 0.058 0.000 1.051 62 I HN 0.376 nan 8.210 nan 0.000 0.409 63 E N -0.154 120.106 120.200 0.099 0.000 2.208 63 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 63 E C 2.253 178.963 176.600 0.184 0.000 0.988 63 E CA 1.145 57.633 56.400 0.147 0.000 0.828 63 E CB 0.050 29.800 29.700 0.083 0.000 0.763 63 E HN 0.320 nan 8.360 nan 0.000 0.478 64 S N 0.098 115.889 115.700 0.151 0.000 2.395 64 S HA -0.031 4.438 4.470 -0.002 0.000 0.225 64 S C 2.049 176.794 174.600 0.242 0.000 1.027 64 S CA 0.901 59.249 58.200 0.246 0.000 0.965 64 S CB 0.047 63.377 63.200 0.215 0.000 0.812 64 S HN 0.294 nan 8.310 nan 0.000 0.482 65 A N 1.411 124.319 122.820 0.147 0.000 1.898 65 A HA 0.073 4.392 4.320 -0.002 0.000 0.216 65 A C 2.070 179.700 177.584 0.077 0.000 1.181 65 A CA 1.324 53.424 52.037 0.105 0.000 0.620 65 A CB -0.739 18.301 19.000 0.067 0.000 0.819 65 A HN 0.606 nan 8.150 nan 0.000 0.442 66 I N -1.199 119.408 120.570 0.062 0.000 2.179 66 I HA -0.263 3.906 4.170 -0.002 0.000 0.242 66 I C 2.484 178.542 176.117 -0.098 0.000 1.088 66 I CA 1.451 62.734 61.300 -0.028 0.000 1.357 66 I CB -0.435 37.531 38.000 -0.057 0.000 1.051 66 I HN 0.423 nan 8.210 nan 0.000 0.409 67 H N -0.939 118.079 119.070 -0.086 0.000 2.448 67 H HA -0.013 4.542 4.556 -0.002 0.000 0.292 67 H C 1.875 177.060 175.328 -0.238 0.000 1.035 67 H CA 1.067 56.998 56.048 -0.195 0.000 1.349 67 H CB 0.169 29.750 29.762 -0.303 0.000 1.425 67 H HN 0.439 nan 8.280 nan 0.000 0.539 68 H N -0.440 118.692 119.070 0.103 0.000 2.520 68 H HA 0.074 4.629 4.556 -0.002 0.000 0.279 68 H C 1.989 177.331 175.328 0.023 0.000 0.990 68 H CA 0.616 56.695 56.048 0.053 0.000 1.288 68 H CB 0.897 30.684 29.762 0.042 0.000 1.446 68 H HN 0.123 nan 8.280 nan 0.000 0.538 69 V N -0.057 119.925 119.914 0.114 0.000 2.996 69 V HA -0.003 4.115 4.120 -0.002 0.000 0.235 69 V C 2.387 178.492 176.094 0.018 0.000 1.205 69 V CA 0.331 62.667 62.300 0.059 0.000 1.225 69 V CB 0.069 31.923 31.823 0.052 0.000 0.995 69 V HN 0.098 nan 8.190 nan 0.000 0.484 70 L N 0.246 121.468 121.223 -0.002 0.000 2.127 70 L HA 0.040 4.379 4.340 -0.002 0.000 0.203 70 L C 2.493 179.332 176.870 -0.051 0.000 1.080 70 L CA 1.421 56.246 54.840 -0.025 0.000 0.768 70 L CB -0.455 41.586 42.059 -0.031 0.000 0.924 70 L HN 0.275 nan 8.230 nan 0.000 0.444 71 K N 0.704 121.053 120.400 -0.086 0.000 2.032 71 K HA -0.163 4.156 4.320 -0.002 0.000 0.209 71 K C -0.537 176.022 176.600 -0.068 0.000 1.048 71 K CA 1.557 57.777 56.287 -0.113 0.000 0.927 71 K CB -0.763 31.630 32.500 -0.179 0.000 0.712 71 K HN 0.136 nan 8.250 nan 0.000 0.441 72 P HA -0.124 nan 4.420 nan 0.000 0.218 72 P C 0.556 177.844 177.300 -0.019 0.000 1.148 72 P CA 1.666 64.753 63.100 -0.021 0.000 0.822 72 P CB 0.008 31.709 31.700 0.001 0.000 0.784 73 A N -1.587 121.221 122.820 -0.019 0.000 2.178 73 A HA 0.084 4.403 4.320 -0.002 0.000 0.211 73 A C 1.972 179.546 177.584 -0.018 0.000 1.157 73 A CA 0.639 52.667 52.037 -0.015 0.000 0.780 73 A CB -0.871 18.122 19.000 -0.012 0.000 0.828 73 A HN 0.103 nan 8.150 nan 0.000 0.476 74 L N -0.649 120.556 121.223 -0.031 0.000 2.388 74 L HA 0.235 4.574 4.340 -0.002 0.000 0.209 74 L C 0.344 177.191 176.870 -0.039 0.000 1.061 74 L CA 0.095 54.915 54.840 -0.033 0.000 0.834 74 L CB -0.415 41.613 42.059 -0.052 0.000 1.029 74 L HN 0.241 nan 8.230 nan 0.000 0.473 75 L N 0.910 122.102 121.223 -0.051 0.000 2.540 75 L HA 0.053 4.392 4.340 -0.002 0.000 0.276 75 L C 1.372 178.226 176.870 -0.026 0.000 1.212 75 L CA 0.985 55.795 54.840 -0.051 0.000 0.893 75 L CB 0.009 42.036 42.059 -0.053 0.000 1.138 75 L HN 0.480 nan 8.230 nan 0.000 0.491 76 G N 1.902 110.691 108.800 -0.018 0.000 2.241 76 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.244 76 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.244 76 G C 0.350 175.259 174.900 0.015 0.000 0.998 76 G CA -0.329 44.771 45.100 -0.000 0.000 0.621 76 G HN 0.491 nan 8.290 nan 0.000 0.519 77 K N 1.151 121.562 120.400 0.018 0.000 2.154 77 K HA 0.635 4.954 4.320 -0.002 0.000 0.264 77 K C 0.158 176.798 176.600 0.066 0.000 1.008 77 K CA -0.119 56.188 56.287 0.034 0.000 0.937 77 K CB 1.364 33.881 32.500 0.029 0.000 1.002 77 K HN 0.202 nan 8.250 nan 0.000 0.469 78 S N 1.350 117.093 115.700 0.072 0.000 2.608 78 S HA 0.331 4.799 4.470 -0.002 0.000 0.291 78 S C 1.442 176.113 174.600 0.120 0.000 1.146 78 S CA -0.747 57.512 58.200 0.098 0.000 1.043 78 S CB 0.913 64.159 63.200 0.077 0.000 1.037 78 S HN 0.437 nan 8.310 nan 0.000 0.520 79 L N 1.406 122.719 121.223 0.150 0.000 2.478 79 L HA 0.041 4.380 4.340 -0.002 0.000 0.223 79 L C 2.368 179.408 176.870 0.284 0.000 1.140 79 L CA 0.403 55.364 54.840 0.203 0.000 0.842 79 L CB -0.590 41.584 42.059 0.192 0.000 0.953 79 L HN 0.846 nan 8.230 nan 0.000 0.452 80 A N 0.365 123.305 122.820 0.199 0.000 2.070 80 A HA -0.040 4.279 4.320 -0.002 0.000 0.220 80 A C 1.685 179.351 177.584 0.137 0.000 1.159 80 A CA 1.450 53.599 52.037 0.187 0.000 0.656 80 A CB -0.523 18.543 19.000 0.110 0.000 0.800 80 A HN 0.406 nan 8.150 nan 0.000 0.453 81 G N -1.052 107.804 108.800 0.094 0.000 4.804 81 G HA2 0.381 4.340 3.960 -0.002 0.000 0.310 81 G HA3 0.381 4.340 3.960 -0.002 0.000 0.310 81 G C 0.482 175.361 174.900 -0.034 0.000 1.389 81 G CA 0.320 45.418 45.100 -0.003 0.000 1.106 81 G HN 0.600 nan 8.290 nan 0.000 0.595 82 Y N -0.695 119.538 120.300 -0.113 0.000 2.373 82 Y HA 0.029 4.578 4.550 -0.002 0.000 0.293 82 Y C 2.059 177.851 175.900 -0.181 0.000 1.129 82 Y CA 1.010 58.989 58.100 -0.202 0.000 1.226 82 Y CB 0.057 38.261 38.460 -0.427 0.000 1.000 82 Y HN 0.339 nan 8.280 nan 0.000 0.549 83 E N 1.892 121.712 120.200 -0.633 0.000 2.070 83 E HA -0.235 4.114 4.350 -0.002 0.000 0.197 83 E C 2.293 178.797 176.600 -0.160 0.000 1.004 83 E CA 1.986 58.138 56.400 -0.412 0.000 0.805 83 E CB -0.569 28.876 29.700 -0.425 0.000 0.744 83 E HN 0.527 nan 8.360 nan 0.000 0.451 84 A N 0.137 122.886 122.820 -0.117 0.000 1.930 84 A HA -0.068 4.251 4.320 -0.002 0.000 0.217 84 A C 2.307 179.904 177.584 0.022 0.000 1.175 84 A CA 1.366 53.389 52.037 -0.023 0.000 0.627 84 A CB -0.590 18.394 19.000 -0.027 0.000 0.815 84 A HN 0.365 nan 8.150 nan 0.000 0.443 85 I N -0.416 120.157 120.570 0.005 0.000 2.202 85 I HA -0.237 3.932 4.170 -0.002 0.000 0.242 85 I C 2.297 178.441 176.117 0.045 0.000 1.091 85 I CA 1.065 62.380 61.300 0.024 0.000 1.368 85 I CB -0.373 37.643 38.000 0.027 0.000 1.058 85 I HN 0.249 nan 8.210 nan 0.000 0.410 86 L N -0.252 120.999 121.223 0.048 0.000 2.127 86 L HA -0.271 4.068 4.340 -0.002 0.000 0.211 86 L C 2.680 179.646 176.870 0.160 0.000 1.089 86 L CA 1.453 56.345 54.840 0.086 0.000 0.757 86 L CB -0.855 41.253 42.059 0.083 0.000 0.899 86 L HN 0.384 nan 8.230 nan 0.000 0.434 87 H N -0.111 118.972 119.070 0.022 0.000 2.326 87 H HA -0.186 4.369 4.556 -0.002 0.000 0.301 87 H C 1.782 177.170 175.328 0.099 0.000 1.081 87 H CA 1.382 57.461 56.048 0.052 0.000 1.334 87 H CB 0.365 30.088 29.762 -0.066 0.000 1.385 87 H HN 0.303 nan 8.280 nan 0.000 0.504 88 D N 0.616 121.042 120.400 0.043 0.000 2.116 88 D HA -0.161 4.478 4.640 -0.002 0.000 0.193 88 D C 2.315 178.624 176.300 0.015 0.000 0.998 88 D CA 1.048 55.038 54.000 -0.016 0.000 0.836 88 D CB -0.285 40.514 40.800 -0.003 0.000 0.951 88 D HN 0.453 nan 8.370 nan 0.000 0.449 89 I N 0.715 121.311 120.570 0.044 0.000 2.286 89 I HA -0.254 3.915 4.170 -0.002 0.000 0.248 89 I C 2.314 178.452 176.117 0.035 0.000 1.115 89 I CA 0.954 62.276 61.300 0.036 0.000 1.392 89 I CB -0.033 37.995 38.000 0.046 0.000 1.065 89 I HN -0.042 nan 8.210 nan 0.000 0.418 90 Q N -0.551 119.292 119.800 0.072 0.000 2.187 90 Q HA -0.052 4.287 4.340 -0.002 0.000 0.199 90 Q C 1.675 177.595 176.000 -0.133 0.000 0.957 90 Q CA 1.339 57.147 55.803 0.009 0.000 0.857 90 Q CB -0.114 28.677 28.738 0.088 0.000 0.929 90 Q HN 0.652 nan 8.270 nan 0.000 0.453 91 H N -0.947 118.057 119.070 -0.110 0.000 2.827 91 H HA 0.245 4.800 4.556 -0.002 0.000 0.269 91 H C 1.553 176.809 175.328 -0.119 0.000 1.031 91 H CA -0.090 55.867 56.048 -0.152 0.000 1.202 91 H CB 0.959 30.515 29.762 -0.342 0.000 1.511 91 H HN 0.081 nan 8.280 nan 0.000 0.517 92 L N 1.430 122.653 121.223 0.000 0.000 2.478 92 L HA 0.094 4.433 4.340 -0.002 0.000 0.223 92 L C 0.491 177.356 176.870 -0.008 0.000 1.140 92 L CA 0.575 55.410 54.840 -0.009 0.000 0.842 92 L CB 0.259 42.313 42.059 -0.009 0.000 0.953 92 L HN 0.139 nan 8.230 nan 0.000 0.452 93 L N -5.626 115.586 121.223 -0.018 0.000 2.582 93 L HA 0.536 4.875 4.340 -0.002 0.000 0.257 93 L C -0.637 176.210 176.870 -0.039 0.000 0.974 93 L CA -0.706 54.123 54.840 -0.019 0.000 0.851 93 L CB 1.930 43.987 42.059 -0.004 0.000 1.424 93 L HN -0.420 nan 8.230 nan 0.000 0.412 94 T N 0.578 115.111 114.554 -0.035 0.000 2.922 94 T HA 0.645 4.994 4.350 -0.002 0.000 0.285 94 T C 0.758 175.438 174.700 -0.033 0.000 1.005 94 T CA 1.097 63.169 62.100 -0.047 0.000 1.061 94 T CB 0.969 69.812 68.868 -0.042 0.000 1.007 94 T HN 1.615 nan 8.240 nan 0.000 0.502 95 G N 3.893 112.671 108.800 -0.036 0.000 2.614 95 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.303 95 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.303 95 G C 0.304 175.208 174.900 0.006 0.000 1.270 95 G CA 0.408 45.498 45.100 -0.016 0.000 0.988 95 G HN 1.241 nan 8.290 nan 0.000 0.551 96 N N -1.218 117.494 118.700 0.020 0.000 2.735 96 N HA -0.194 4.545 4.740 -0.002 0.000 0.248 96 N C 1.567 177.102 175.510 0.041 0.000 1.083 96 N CA 1.268 54.337 53.050 0.031 0.000 0.703 96 N CB -0.484 38.017 38.487 0.023 0.000 1.005 96 N HN 0.492 nan 8.380 nan 0.000 0.550 97 M N -0.507 119.131 119.600 0.064 0.000 2.159 97 M HA -0.059 4.420 4.480 -0.002 0.000 0.263 97 M C 2.163 178.492 176.300 0.048 0.000 1.063 97 M CA 1.305 56.647 55.300 0.070 0.000 1.110 97 M CB -1.004 31.679 32.600 0.139 0.000 1.374 97 M HN 0.093 nan 8.290 nan 0.000 0.411 98 S N 1.197 116.928 115.700 0.051 0.000 2.359 98 S HA -0.096 4.372 4.470 -0.002 0.000 0.224 98 S C 2.168 176.786 174.600 0.030 0.000 1.035 98 S CA 1.413 59.633 58.200 0.034 0.000 1.018 98 S CB -0.494 62.729 63.200 0.039 0.000 0.876 98 S HN 0.580 nan 8.310 nan 0.000 0.448 99 A N 1.977 124.818 122.820 0.035 0.000 1.883 99 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 99 A C 2.062 179.659 177.584 0.023 0.000 1.186 99 A CA 1.763 53.819 52.037 0.031 0.000 0.624 99 A CB -0.549 18.473 19.000 0.035 0.000 0.822 99 A HN 0.492 nan 8.150 nan 0.000 0.444 100 K N -0.294 120.120 120.400 0.023 0.000 2.063 100 K HA -0.089 4.230 4.320 -0.002 0.000 0.208 100 K C 2.316 178.932 176.600 0.027 0.000 1.048 100 K CA 1.238 57.539 56.287 0.023 0.000 0.928 100 K CB -0.381 32.133 32.500 0.023 0.000 0.713 100 K HN 0.449 nan 8.250 nan 0.000 0.442 101 A N 1.612 124.444 122.820 0.019 0.000 1.902 101 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 101 A C 2.412 180.008 177.584 0.019 0.000 1.181 101 A CA 1.878 53.921 52.037 0.009 0.000 0.623 101 A CB -0.778 18.215 19.000 -0.011 0.000 0.818 101 A HN 0.341 nan 8.150 nan 0.000 0.443 102 A N -0.535 122.297 122.820 0.020 0.000 1.877 102 A HA -0.033 4.286 4.320 -0.002 0.000 0.216 102 A C 2.227 179.829 177.584 0.031 0.000 1.186 102 A CA 1.852 53.903 52.037 0.024 0.000 0.620 102 A CB -1.049 17.967 19.000 0.026 0.000 0.822 102 A HN 0.425 nan 8.150 nan 0.000 0.443 103 V N 0.272 120.199 119.914 0.022 0.000 2.332 103 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 103 V C 2.491 178.622 176.094 0.062 0.000 1.055 103 V CA 2.270 64.581 62.300 0.017 0.000 1.038 103 V CB -0.794 31.027 31.823 -0.003 0.000 0.651 103 V HN 0.592 nan 8.190 nan 0.000 0.450 104 E N -0.396 119.857 120.200 0.088 0.000 2.051 104 E HA -0.226 4.122 4.350 -0.002 0.000 0.192 104 E C 2.275 179.020 176.600 0.241 0.000 0.991 104 E CA 1.608 58.115 56.400 0.178 0.000 0.799 104 E CB -0.238 29.569 29.700 0.178 0.000 0.748 104 E HN 0.556 nan 8.360 nan 0.000 0.449 105 M N 0.418 120.102 119.600 0.140 0.000 2.108 105 M HA -0.226 4.253 4.480 -0.002 0.000 0.257 105 M C 2.447 178.849 176.300 0.170 0.000 1.071 105 M CA 1.846 57.220 55.300 0.124 0.000 1.093 105 M CB -0.347 32.280 32.600 0.047 0.000 1.345 105 M HN 0.090 nan 8.290 nan 0.000 0.403 106 A N -0.308 122.597 122.820 0.142 0.000 1.968 106 A HA -0.057 4.262 4.320 -0.002 0.000 0.217 106 A C 2.062 179.774 177.584 0.212 0.000 1.169 106 A CA 0.944 53.072 52.037 0.151 0.000 0.638 106 A CB -0.562 18.472 19.000 0.057 0.000 0.812 106 A HN 0.417 nan 8.150 nan 0.000 0.446 107 L N -1.670 119.661 121.223 0.181 0.000 2.027 107 L HA -0.073 4.266 4.340 -0.002 0.000 0.206 107 L C 2.281 179.220 176.870 0.116 0.000 1.074 107 L CA 1.864 56.800 54.840 0.160 0.000 0.745 107 L CB -0.656 41.428 42.059 0.041 0.000 0.898 107 L HN 0.461 nan 8.230 nan 0.000 0.433 108 Y N -0.480 119.885 120.300 0.108 0.000 2.242 108 Y HA -0.247 4.302 4.550 -0.002 0.000 0.291 108 Y C 2.501 178.505 175.900 0.174 0.000 1.137 108 Y CA 1.673 59.860 58.100 0.144 0.000 1.181 108 Y CB -0.398 38.125 38.460 0.104 0.000 0.989 108 Y HN 0.312 nan 8.280 nan 0.000 0.527 109 D N -0.428 120.140 120.400 0.280 0.000 2.116 109 D HA -0.175 4.464 4.640 -0.002 0.000 0.193 109 D C 2.409 178.782 176.300 0.123 0.000 0.998 109 D CA 1.724 55.841 54.000 0.195 0.000 0.836 109 D CB -0.639 40.287 40.800 0.210 0.000 0.951 109 D HN 0.348 nan 8.370 nan 0.000 0.449 110 G N -0.781 108.071 108.800 0.088 0.000 2.408 110 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.217 110 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.217 110 G C 1.551 176.327 174.900 -0.207 0.000 1.150 110 G CA 0.705 45.665 45.100 -0.234 0.000 0.776 110 G HN 0.395 nan 8.290 nan 0.000 0.542 111 W N 1.894 123.050 121.300 -0.239 0.000 2.355 111 W HA 0.060 4.720 4.660 -0.000 0.000 0.309 111 W C 2.668 179.085 176.519 -0.169 0.000 1.206 111 W CA 2.138 59.331 57.345 -0.253 0.000 1.284 111 W CB -0.354 28.870 29.460 -0.394 0.000 1.145 111 W HN 0.232 nan 8.180 nan 0.000 0.502 112 A N 0.079 122.807 122.820 -0.154 0.000 1.933 112 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 112 A C 1.909 179.353 177.584 -0.234 0.000 1.175 112 A CA 1.986 53.855 52.037 -0.281 0.000 0.628 112 A CB -0.885 18.098 19.000 -0.029 0.000 0.814 112 A HN 0.563 nan 8.150 nan 0.000 0.444 113 Q N -1.414 118.295 119.800 -0.151 0.000 2.084 113 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 113 Q C 2.175 178.069 176.000 -0.176 0.000 0.978 113 Q CA 1.582 57.307 55.803 -0.130 0.000 0.844 113 Q CB -0.248 28.433 28.738 -0.094 0.000 0.898 113 Q HN 0.784 nan 8.270 nan 0.000 0.426 114 M N -0.254 119.205 119.600 -0.236 0.000 2.106 114 M HA -0.234 4.245 4.480 -0.002 0.000 0.259 114 M C 1.632 177.799 176.300 -0.223 0.000 1.068 114 M CA 1.487 56.655 55.300 -0.220 0.000 1.100 114 M CB -0.012 32.451 32.600 -0.229 0.000 1.351 114 M HN 0.327 nan 8.290 nan 0.000 0.404 115 C N 0.221 119.329 119.300 -0.319 0.000 2.539 115 C HA 0.285 4.744 4.460 -0.002 0.000 0.268 115 C C 1.621 176.484 174.990 -0.212 0.000 1.395 115 C CA 0.330 59.169 59.018 -0.299 0.000 1.757 115 C CB -1.254 26.210 27.740 -0.460 0.000 1.851 115 C HN 0.866 nan 8.230 nan 0.000 0.545 116 G N 0.722 109.413 108.800 -0.181 0.000 2.160 116 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.251 116 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.251 116 G C -0.233 174.595 174.900 -0.120 0.000 1.008 116 G CA 0.145 45.171 45.100 -0.123 0.000 0.724 116 G HN 0.528 nan 8.290 nan 0.000 0.514 117 L N 0.192 121.324 121.223 -0.152 0.000 2.333 117 L HA 0.579 4.918 4.340 -0.002 0.000 0.263 117 L C -2.047 174.754 176.870 -0.116 0.000 1.014 117 L CA -2.777 51.974 54.840 -0.148 0.000 0.820 117 L CB 2.491 44.432 42.059 -0.196 0.000 1.352 117 L HN -0.149 nan 8.230 nan 0.000 0.421 118 P HA -0.010 nan 4.420 nan 0.000 0.268 118 P C 0.512 177.784 177.300 -0.048 0.000 1.204 118 P CA -0.305 62.785 63.100 -0.016 0.000 0.768 118 P CB 1.079 32.766 31.700 -0.022 0.000 0.842 119 L N 5.112 126.475 121.223 0.233 0.000 2.043 119 L HA -0.227 4.112 4.340 -0.002 0.000 0.212 119 L C 2.511 179.489 176.870 0.179 0.000 1.075 119 L CA 1.922 56.932 54.840 0.283 0.000 0.752 119 L CB -1.868 40.469 42.059 0.463 0.000 0.891 119 L HN 0.453 nan 8.230 nan 0.000 0.432 120 Y N -0.853 119.443 120.300 -0.006 0.000 2.256 120 Y HA -0.232 4.317 4.550 -0.001 0.000 0.288 120 Y C 2.274 178.160 175.900 -0.023 0.000 1.155 120 Y CA 1.693 59.749 58.100 -0.075 0.000 1.203 120 Y CB -0.981 37.289 38.460 -0.317 0.000 0.980 120 Y HN 0.355 nan 8.280 nan 0.000 0.530 121 Q N -0.278 119.043 119.800 -0.798 0.000 2.083 121 Q HA -0.085 4.254 4.340 -0.002 0.000 0.198 121 Q C 2.145 178.031 176.000 -0.190 0.000 0.969 121 Q CA 1.463 56.934 55.803 -0.553 0.000 0.838 121 Q CB -0.080 28.290 28.738 -0.613 0.000 0.900 121 Q HN 0.475 nan 8.270 nan 0.000 0.436 122 M N 0.039 119.564 119.600 -0.126 0.000 2.346 122 M HA -0.139 4.340 4.480 -0.002 0.000 0.263 122 M C 1.642 178.058 176.300 0.193 0.000 1.064 122 M CA 1.386 56.680 55.300 -0.009 0.000 1.083 122 M CB -0.491 32.058 32.600 -0.085 0.000 1.399 122 M HN 0.246 nan 8.290 nan 0.000 0.435 123 L N -1.866 119.468 121.223 0.184 0.000 2.585 123 L HA 0.219 4.558 4.340 -0.002 0.000 0.226 123 L C 1.630 178.599 176.870 0.165 0.000 1.113 123 L CA 0.416 55.395 54.840 0.231 0.000 0.876 123 L CB 0.173 42.390 42.059 0.262 0.000 1.072 123 L HN 0.496 nan 8.230 nan 0.000 0.468 124 G N -1.717 107.150 108.800 0.112 0.000 3.511 124 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.218 124 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.218 124 G C 0.887 175.847 174.900 0.100 0.000 1.001 124 G CA -0.125 45.042 45.100 0.112 0.000 0.877 124 G HN 0.248 nan 8.290 nan 0.000 0.450 125 G N -0.154 108.702 108.800 0.094 0.000 2.273 125 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.280 125 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.280 125 G C 0.727 175.756 174.900 0.215 0.000 1.047 125 G CA 1.115 46.273 45.100 0.095 0.000 0.869 125 G HN 1.327 nan 8.290 nan 0.000 0.502 126 Y N 0.678 121.053 120.300 0.125 0.000 2.181 126 Y HA 0.026 4.575 4.550 -0.002 0.000 0.288 126 Y C 1.749 177.689 175.900 0.067 0.000 1.146 126 Y CA 2.171 60.317 58.100 0.076 0.000 1.164 126 Y CB 0.252 38.744 38.460 0.052 0.000 0.982 126 Y HN 0.690 nan 8.280 nan 0.000 0.515 127 R N -1.234 119.326 120.500 0.101 0.000 2.651 127 R HA 0.285 4.624 4.340 -0.002 0.000 0.278 127 R C -0.646 175.544 176.300 -0.184 0.000 1.010 127 R CA -0.480 55.587 56.100 -0.055 0.000 0.896 127 R CB 1.084 31.378 30.300 -0.009 0.000 1.211 127 R HN -0.136 nan 8.270 nan 0.000 0.456 128 D N 0.829 121.110 120.400 -0.198 0.000 2.323 128 D HA -0.020 4.618 4.640 -0.002 0.000 0.209 128 D C 0.402 176.502 176.300 -0.333 0.000 0.973 128 D CA 1.572 55.391 54.000 -0.303 0.000 0.874 128 D CB 0.499 41.211 40.800 -0.147 0.000 0.930 128 D HN 0.730 nan 8.370 nan 0.000 0.521 129 T N -1.706 112.686 114.554 -0.270 0.000 2.843 129 T HA 0.658 5.007 4.350 -0.002 0.000 0.302 129 T C -1.131 173.396 174.700 -0.288 0.000 1.232 129 T CA -1.002 60.949 62.100 -0.249 0.000 1.009 129 T CB 1.898 70.668 68.868 -0.164 0.000 1.254 129 T HN -0.027 nan 8.240 nan 0.000 0.504 130 L N -1.995 119.041 121.223 -0.312 0.000 2.775 130 L HA 0.776 5.115 4.340 -0.002 0.000 0.263 130 L C -0.933 175.798 176.870 -0.232 0.000 1.017 130 L CA -1.098 53.471 54.840 -0.452 0.000 0.891 130 L CB 1.816 43.222 42.059 -1.089 0.000 1.482 130 L HN 0.929 nan 8.230 nan 0.000 0.410 131 E N 0.704 120.837 120.200 -0.111 0.000 2.134 131 E HA 0.426 4.775 4.350 -0.002 0.000 0.278 131 E C -1.182 175.527 176.600 0.182 0.000 0.959 131 E CA -0.361 56.090 56.400 0.085 0.000 0.783 131 E CB 1.583 31.364 29.700 0.135 0.000 1.095 131 E HN 0.772 nan 8.360 nan 0.000 0.399 132 T N 3.201 117.901 114.554 0.244 0.000 2.928 132 T HA 0.201 4.550 4.350 -0.002 0.000 0.284 132 T C -0.368 174.483 174.700 0.252 0.000 1.008 132 T CA -0.760 61.498 62.100 0.263 0.000 1.057 132 T CB 0.908 69.987 68.868 0.351 0.000 1.018 132 T HN 0.625 nan 8.240 nan 0.000 0.493 133 D N 1.565 122.004 120.400 0.065 0.000 2.451 133 D HA 0.287 4.926 4.640 -0.002 0.000 0.259 133 D C -1.039 175.057 176.300 -0.340 0.000 1.201 133 D CA -0.314 53.649 54.000 -0.063 0.000 1.028 133 D CB 0.329 41.090 40.800 -0.066 0.000 1.095 133 D HN 0.559 nan 8.370 nan 0.000 0.539 134 Y N -1.596 118.333 120.300 -0.618 0.000 2.512 134 Y HA 0.408 4.956 4.550 -0.002 0.000 0.348 134 Y C -0.762 174.921 175.900 -0.361 0.000 0.990 134 Y CA -0.758 56.912 58.100 -0.716 0.000 1.033 134 Y CB 2.442 40.130 38.460 -1.288 0.000 1.259 134 Y HN 0.351 nan 8.280 nan 0.000 0.461 135 T N 4.921 119.182 114.554 -0.487 0.000 2.744 135 T HA 0.388 4.737 4.350 -0.002 0.000 0.291 135 T C -0.857 173.822 174.700 -0.035 0.000 0.957 135 T CA -0.509 61.476 62.100 -0.193 0.000 1.002 135 T CB 0.563 69.358 68.868 -0.121 0.000 0.919 135 T HN 0.367 nan 8.240 nan 0.000 0.468 136 V N 4.204 124.161 119.914 0.072 0.000 2.432 136 V HA 0.241 4.360 4.120 -0.002 0.000 0.271 136 V C 0.760 176.874 176.094 0.033 0.000 1.046 136 V CA -0.541 61.853 62.300 0.158 0.000 0.945 136 V CB 1.016 32.943 31.823 0.173 0.000 0.992 136 V HN 0.949 nan 8.190 nan 0.000 0.471 137 S N 3.441 119.155 115.700 0.024 0.000 2.600 137 S HA 0.340 4.809 4.470 -0.002 0.000 0.265 137 S C 0.116 174.669 174.600 -0.079 0.000 1.325 137 S CA -0.559 57.564 58.200 -0.129 0.000 1.002 137 S CB 1.351 64.470 63.200 -0.136 0.000 0.921 137 S HN 0.494 nan 8.310 nan 0.000 0.554 138 V N 3.531 123.367 119.914 -0.130 0.000 2.508 138 V HA 0.290 4.409 4.120 -0.002 0.000 0.281 138 V C 0.487 176.556 176.094 -0.041 0.000 1.041 138 V CA 0.204 62.459 62.300 -0.075 0.000 1.016 138 V CB -0.177 31.591 31.823 -0.092 0.000 0.984 138 V HN 0.762 nan 8.190 nan 0.000 0.478 139 N N 1.297 119.991 118.700 -0.009 0.000 3.588 139 N HA 0.272 5.011 4.740 -0.002 0.000 0.340 139 N C -0.621 174.897 175.510 0.013 0.000 1.609 139 N CA -0.490 52.563 53.050 0.005 0.000 0.811 139 N CB 1.492 39.988 38.487 0.015 0.000 2.184 139 N HN 0.623 nan 8.380 nan 0.000 0.577 140 S N 0.788 116.498 115.700 0.016 0.000 2.568 140 S HA 0.176 4.645 4.470 -0.002 0.000 0.282 140 S C -1.862 172.749 174.600 0.019 0.000 1.338 140 S CA -0.557 57.654 58.200 0.017 0.000 1.045 140 S CB 1.017 64.227 63.200 0.016 0.000 0.873 140 S HN 0.303 nan 8.310 nan 0.000 0.516 141 P HA -0.178 nan 4.420 nan 0.000 0.217 141 P C 1.430 178.742 177.300 0.019 0.000 1.148 141 P CA 1.455 64.568 63.100 0.022 0.000 0.834 141 P CB 0.088 31.800 31.700 0.021 0.000 0.783 142 E N 0.331 120.540 120.200 0.015 0.000 2.046 142 E HA -0.203 4.146 4.350 -0.002 0.000 0.190 142 E C 2.052 178.657 176.600 0.008 0.000 0.982 142 E CA 1.491 57.898 56.400 0.010 0.000 0.800 142 E CB -0.813 28.892 29.700 0.008 0.000 0.756 142 E HN 0.231 nan 8.360 nan 0.000 0.449 143 E N -0.560 119.646 120.200 0.011 0.000 2.072 143 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 143 E C 2.069 178.678 176.600 0.014 0.000 0.985 143 E CA 1.339 57.745 56.400 0.009 0.000 0.801 143 E CB -0.113 29.596 29.700 0.016 0.000 0.750 143 E HN 0.335 nan 8.360 nan 0.000 0.452 144 M N -0.060 119.556 119.600 0.026 0.000 2.229 144 M HA -0.089 4.390 4.480 -0.002 0.000 0.264 144 M C 2.297 178.621 176.300 0.041 0.000 1.063 144 M CA 1.254 56.580 55.300 0.044 0.000 1.114 144 M CB 0.037 32.663 32.600 0.043 0.000 1.387 144 M HN 0.197 nan 8.290 nan 0.000 0.420 145 A N 0.162 122.997 122.820 0.024 0.000 1.930 145 A HA 0.120 4.439 4.320 -0.002 0.000 0.215 145 A C 2.324 179.909 177.584 0.002 0.000 1.176 145 A CA 1.483 53.532 52.037 0.020 0.000 0.632 145 A CB -0.663 18.346 19.000 0.016 0.000 0.819 145 A HN 0.450 nan 8.150 nan 0.000 0.445 146 A N -0.215 122.595 122.820 -0.016 0.000 2.014 146 A HA -0.076 4.243 4.320 -0.002 0.000 0.218 146 A C 1.717 179.238 177.584 -0.105 0.000 1.163 146 A CA 1.691 53.700 52.037 -0.047 0.000 0.652 146 A CB -0.389 18.585 19.000 -0.043 0.000 0.808 146 A HN 0.411 nan 8.150 nan 0.000 0.449 147 D N 0.238 120.573 120.400 -0.107 0.000 2.084 147 D HA -0.010 4.629 4.640 -0.002 0.000 0.196 147 D C 2.339 178.514 176.300 -0.209 0.000 0.985 147 D CA 1.509 55.353 54.000 -0.261 0.000 0.826 147 D CB -0.498 40.275 40.800 -0.047 0.000 0.978 147 D HN 0.344 nan 8.370 nan 0.000 0.456 148 A N 1.151 123.994 122.820 0.039 0.000 1.884 148 A HA -0.289 4.030 4.320 -0.002 0.000 0.219 148 A C 2.086 179.708 177.584 0.063 0.000 1.197 148 A CA 2.030 54.140 52.037 0.122 0.000 0.637 148 A CB -0.757 18.302 19.000 0.099 0.000 0.827 148 A HN 0.259 nan 8.150 nan 0.000 0.450 149 E N -1.036 119.164 120.200 0.000 0.000 2.051 149 E HA -0.236 4.113 4.350 -0.002 0.000 0.192 149 E C 2.087 178.662 176.600 -0.041 0.000 0.991 149 E CA 1.297 57.692 56.400 -0.009 0.000 0.799 149 E CB -0.221 29.466 29.700 -0.021 0.000 0.748 149 E HN 0.730 nan 8.360 nan 0.000 0.449 150 N N 0.097 118.715 118.700 -0.136 0.000 2.084 150 N HA -0.181 4.558 4.740 -0.002 0.000 0.190 150 N C 1.537 176.958 175.510 -0.149 0.000 1.030 150 N CA 1.412 54.344 53.050 -0.196 0.000 0.849 150 N CB -0.246 38.036 38.487 -0.342 0.000 1.012 150 N HN 0.223 nan 8.380 nan 0.000 0.423 151 Y N -0.586 119.687 120.300 -0.045 0.000 2.352 151 Y HA -0.064 4.485 4.550 -0.002 0.000 0.292 151 Y C 1.691 177.639 175.900 0.079 0.000 1.136 151 Y CA -0.135 57.895 58.100 -0.117 0.000 1.227 151 Y CB 0.045 38.328 38.460 -0.294 0.000 0.991 151 Y HN 0.114 nan 8.280 nan 0.000 0.545 152 L N 0.658 122.014 121.223 0.222 0.000 2.265 152 L HA -0.190 4.148 4.340 -0.002 0.000 0.215 152 L C 1.834 178.735 176.870 0.052 0.000 1.117 152 L CA 1.475 56.425 54.840 0.184 0.000 0.782 152 L CB -0.715 41.420 42.059 0.126 0.000 0.914 152 L HN 0.133 nan 8.230 nan 0.000 0.441 153 K N -1.002 119.405 120.400 0.013 0.000 2.280 153 K HA -0.175 4.144 4.320 -0.002 0.000 0.202 153 K C 1.844 178.388 176.600 -0.093 0.000 1.047 153 K CA 0.903 57.168 56.287 -0.036 0.000 0.942 153 K CB -0.088 32.392 32.500 -0.034 0.000 0.739 153 K HN 0.468 nan 8.250 nan 0.000 0.457 154 Q N -0.916 118.789 119.800 -0.158 0.000 2.432 154 Q HA 0.016 4.355 4.340 -0.002 0.000 0.205 154 Q C 0.892 176.587 176.000 -0.507 0.000 0.945 154 Q CA 0.716 56.317 55.803 -0.337 0.000 0.924 154 Q CB 0.685 29.162 28.738 -0.435 0.000 1.016 154 Q HN 0.536 nan 8.270 nan 0.000 0.503 155 G N -0.158 108.393 108.800 -0.415 0.000 2.192 155 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.193 155 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.193 155 G C -0.145 174.630 174.900 -0.209 0.000 0.999 155 G CA -0.714 44.220 45.100 -0.277 0.000 0.659 155 G HN 0.211 nan 8.290 nan 0.000 0.503 156 F N 1.024 121.007 119.950 0.056 0.000 2.553 156 F HA 0.369 4.895 4.527 -0.002 0.000 0.356 156 F C 1.682 177.523 175.800 0.068 0.000 1.142 156 F CA 0.265 58.313 58.000 0.079 0.000 1.322 156 F CB 0.697 39.763 39.000 0.111 0.000 1.126 156 F HN -0.047 nan 8.300 nan 0.000 0.599 157 Q N 0.732 120.694 119.800 0.271 0.000 2.217 157 Q HA 0.194 4.533 4.340 -0.002 0.000 0.217 157 Q C -0.372 175.717 176.000 0.149 0.000 0.844 157 Q CA 0.347 56.249 55.803 0.165 0.000 0.957 157 Q CB 1.070 29.880 28.738 0.120 0.000 1.127 157 Q HN 0.645 nan 8.270 nan 0.000 0.503 158 T N 0.872 115.532 114.554 0.176 0.000 2.971 158 T HA 0.571 4.920 4.350 -0.002 0.000 0.304 158 T C -0.518 174.234 174.700 0.086 0.000 1.038 158 T CA -0.464 61.701 62.100 0.108 0.000 1.007 158 T CB 1.667 70.581 68.868 0.077 0.000 1.055 158 T HN -0.043 nan 8.240 nan 0.000 0.451 159 L N 2.266 123.529 121.223 0.066 0.000 2.334 159 L HA 0.624 4.963 4.340 -0.002 0.000 0.273 159 L C 0.072 176.949 176.870 0.012 0.000 1.013 159 L CA -1.026 53.841 54.840 0.046 0.000 0.816 159 L CB 1.906 44.018 42.059 0.088 0.000 1.278 159 L HN 0.437 nan 8.230 nan 0.000 0.431 160 K N 3.449 123.837 120.400 -0.020 0.000 2.316 160 K HA 0.451 4.769 4.320 -0.002 0.000 0.267 160 K C -1.053 175.535 176.600 -0.020 0.000 1.025 160 K CA -0.572 55.693 56.287 -0.036 0.000 0.896 160 K CB 0.724 33.178 32.500 -0.077 0.000 1.124 160 K HN 0.369 nan 8.250 nan 0.000 0.451 161 I N 4.847 125.411 120.570 -0.010 0.000 2.321 161 I HA 0.243 4.412 4.170 -0.002 0.000 0.291 161 I C 0.118 176.211 176.117 -0.040 0.000 0.998 161 I CA -0.790 60.508 61.300 -0.003 0.000 1.227 161 I CB 1.090 39.105 38.000 0.025 0.000 1.368 161 I HN 0.454 nan 8.210 nan 0.000 0.466 162 K N 6.228 126.587 120.400 -0.069 0.000 2.297 162 K HA 0.478 4.797 4.320 -0.002 0.000 0.286 162 K C 0.031 176.576 176.600 -0.092 0.000 1.053 162 K CA -0.194 56.022 56.287 -0.119 0.000 0.940 162 K CB 1.939 34.325 32.500 -0.189 0.000 1.019 162 K HN 0.567 nan 8.250 nan 0.000 0.475 163 V N -1.697 118.144 119.914 -0.120 0.000 3.165 163 V HA 0.834 4.953 4.120 -0.002 0.000 0.307 163 V C 0.870 176.848 176.094 -0.193 0.000 1.281 163 V CA -0.108 62.148 62.300 -0.074 0.000 1.056 163 V CB 1.029 32.892 31.823 0.067 0.000 1.178 163 V HN 0.844 nan 8.190 nan 0.000 0.475 164 G N -0.231 108.495 108.800 -0.123 0.000 2.175 164 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.244 164 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.244 164 G C 0.717 175.569 174.900 -0.080 0.000 0.982 164 G CA 0.925 45.857 45.100 -0.279 0.000 0.641 164 G HN 1.094 nan 8.290 nan 0.000 0.527 165 K N 0.349 120.734 120.400 -0.024 0.000 2.005 165 K HA 0.033 4.352 4.320 -0.002 0.000 0.206 165 K C 1.921 178.544 176.600 0.037 0.000 1.044 165 K CA 1.681 57.962 56.287 -0.011 0.000 0.942 165 K CB -0.045 32.438 32.500 -0.029 0.000 0.727 165 K HN 0.513 nan 8.250 nan 0.000 0.439 166 D N 0.306 120.743 120.400 0.062 0.000 2.789 166 D HA -0.033 4.606 4.640 -0.002 0.000 0.258 166 D C 0.105 176.466 176.300 0.103 0.000 1.215 166 D CA -0.156 53.884 54.000 0.068 0.000 1.113 166 D CB -0.716 40.112 40.800 0.047 0.000 0.953 166 D HN 0.316 nan 8.370 nan 0.000 0.252 167 D N -0.413 120.040 120.400 0.088 0.000 2.384 167 D HA 0.097 4.736 4.640 -0.002 0.000 0.250 167 D C 1.286 177.634 176.300 0.079 0.000 1.029 167 D CA -0.594 53.455 54.000 0.080 0.000 0.990 167 D CB 2.134 42.956 40.800 0.038 0.000 1.175 167 D HN -0.035 nan 8.370 nan 0.000 0.532 168 I N 0.810 121.384 120.570 0.007 0.000 2.286 168 I HA -0.202 3.967 4.170 -0.002 0.000 0.248 168 I C 2.483 178.570 176.117 -0.050 0.000 1.115 168 I CA 1.304 62.551 61.300 -0.088 0.000 1.392 168 I CB -1.612 36.249 38.000 -0.232 0.000 1.065 168 I HN 0.626 nan 8.210 nan 0.000 0.418 169 A N -0.070 122.733 122.820 -0.029 0.000 2.014 169 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 169 A C 2.363 179.950 177.584 0.005 0.000 1.163 169 A CA 1.839 53.864 52.037 -0.020 0.000 0.652 169 A CB -0.805 18.184 19.000 -0.018 0.000 0.808 169 A HN 0.396 nan 8.150 nan 0.000 0.449 170 T N 0.076 114.644 114.554 0.024 0.000 2.857 170 T HA -0.084 4.265 4.350 -0.002 0.000 0.266 170 T C 1.438 176.169 174.700 0.051 0.000 1.048 170 T CA 1.292 63.412 62.100 0.035 0.000 1.139 170 T CB -0.284 68.607 68.868 0.039 0.000 0.874 170 T HN 0.415 nan 8.240 nan 0.000 0.455 171 D N 1.216 121.664 120.400 0.080 0.000 2.097 171 D HA 0.005 4.644 4.640 -0.002 0.000 0.195 171 D C 2.080 178.432 176.300 0.087 0.000 0.989 171 D CA 0.813 54.888 54.000 0.125 0.000 0.827 171 D CB -0.297 40.658 40.800 0.258 0.000 0.966 171 D HN 0.341 nan 8.370 nan 0.000 0.456 172 I N 1.088 121.683 120.570 0.043 0.000 2.286 172 I HA -0.238 3.930 4.170 -0.002 0.000 0.248 172 I C 2.295 178.426 176.117 0.023 0.000 1.115 172 I CA 0.966 62.277 61.300 0.019 0.000 1.392 172 I CB -0.135 37.853 38.000 -0.020 0.000 1.065 172 I HN -0.080 nan 8.210 nan 0.000 0.418 173 A N 0.388 123.222 122.820 0.023 0.000 2.119 173 A HA -0.066 4.253 4.320 -0.002 0.000 0.216 173 A C 2.288 179.889 177.584 0.027 0.000 1.152 173 A CA 0.796 52.846 52.037 0.020 0.000 0.708 173 A CB -0.333 18.677 19.000 0.016 0.000 0.805 173 A HN 0.304 nan 8.150 nan 0.000 0.460 174 R N -0.439 120.083 120.500 0.038 0.000 2.066 174 R HA 0.060 4.399 4.340 -0.002 0.000 0.224 174 R C 1.617 177.942 176.300 0.042 0.000 1.122 174 R CA 1.166 57.290 56.100 0.040 0.000 0.974 174 R CB -0.221 30.108 30.300 0.048 0.000 0.871 174 R HN 0.387 nan 8.270 nan 0.000 0.435 175 I N 1.063 121.662 120.570 0.049 0.000 2.493 175 I HA -0.166 4.003 4.170 -0.002 0.000 0.254 175 I C 2.216 178.355 176.117 0.036 0.000 1.160 175 I CA 1.265 62.593 61.300 0.047 0.000 1.445 175 I CB -0.932 37.102 38.000 0.058 0.000 1.086 175 I HN 0.157 nan 8.210 nan 0.000 0.433 176 Q N 1.378 121.195 119.800 0.029 0.000 2.046 176 Q HA -0.219 4.120 4.340 -0.002 0.000 0.200 176 Q C 2.154 178.166 176.000 0.021 0.000 0.975 176 Q CA 1.877 57.693 55.803 0.021 0.000 0.836 176 Q CB -0.093 28.654 28.738 0.015 0.000 0.896 176 Q HN 0.428 nan 8.270 nan 0.000 0.428 177 E N -0.055 120.158 120.200 0.022 0.000 2.017 177 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 177 E C 1.851 178.466 176.600 0.024 0.000 0.997 177 E CA 1.586 57.998 56.400 0.020 0.000 0.804 177 E CB -0.474 29.238 29.700 0.019 0.000 0.757 177 E HN 0.470 nan 8.360 nan 0.000 0.448 178 I N 0.400 120.988 120.570 0.030 0.000 2.145 178 I HA -0.357 3.812 4.170 -0.002 0.000 0.244 178 I C 2.774 178.912 176.117 0.035 0.000 1.075 178 I CA 1.432 62.754 61.300 0.036 0.000 1.332 178 I CB -0.329 37.698 38.000 0.046 0.000 1.033 178 I HN 0.119 nan 8.210 nan 0.000 0.410 179 R N 0.716 121.236 120.500 0.032 0.000 2.090 179 R HA -0.131 4.207 4.340 -0.002 0.000 0.228 179 R C 2.285 178.600 176.300 0.025 0.000 1.110 179 R CA 0.991 57.109 56.100 0.030 0.000 0.973 179 R CB -0.302 30.015 30.300 0.028 0.000 0.869 179 R HN 0.328 nan 8.270 nan 0.000 0.440 180 K N 0.724 121.136 120.400 0.021 0.000 2.097 180 K HA -0.167 4.151 4.320 -0.002 0.000 0.205 180 K C 1.846 178.457 176.600 0.017 0.000 1.050 180 K CA 1.317 57.614 56.287 0.017 0.000 0.938 180 K CB -0.001 32.507 32.500 0.014 0.000 0.718 180 K HN -0.074 nan 8.250 nan 0.000 0.442 181 R N -0.000 120.511 120.500 0.019 0.000 2.275 181 R HA 0.053 4.392 4.340 -0.002 0.000 0.199 181 R C 1.673 177.986 176.300 0.021 0.000 0.989 181 R CA 0.348 56.459 56.100 0.017 0.000 1.016 181 R CB 0.307 30.617 30.300 0.017 0.000 0.918 181 R HN 0.050 nan 8.270 nan 0.000 0.473 182 V N -1.047 118.883 119.914 0.027 0.000 3.635 182 V HA 0.421 4.540 4.120 -0.002 0.000 0.266 182 V C 0.418 176.532 176.094 0.033 0.000 1.316 182 V CA 0.915 63.236 62.300 0.034 0.000 1.060 182 V CB 0.678 32.529 31.823 0.047 0.000 0.820 182 V HN 0.577 nan 8.190 nan 0.000 0.447 183 G N 0.437 109.254 108.800 0.028 0.000 2.631 183 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.504 183 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.504 183 G C 0.443 175.359 174.900 0.027 0.000 1.306 183 G CA 0.155 45.270 45.100 0.025 0.000 0.897 183 G HN 0.836 nan 8.290 nan 0.000 0.520 184 S N -0.910 114.805 115.700 0.024 0.000 2.503 184 S HA 0.479 4.948 4.470 -0.002 0.000 0.215 184 S C 2.311 176.927 174.600 0.027 0.000 1.003 184 S CA 1.266 59.480 58.200 0.024 0.000 0.910 184 S CB 0.547 63.758 63.200 0.019 0.000 0.790 184 S HN 1.972 nan 8.310 nan 0.000 0.514 185 A N 1.787 124.625 122.820 0.029 0.000 1.878 185 A HA 0.312 4.631 4.320 -0.002 0.000 0.213 185 A C 1.230 178.839 177.584 0.041 0.000 1.192 185 A CA 0.724 52.780 52.037 0.032 0.000 0.619 185 A CB -0.882 18.136 19.000 0.030 0.000 0.837 185 A HN 0.578 nan 8.150 nan 0.000 0.446 186 V N 1.877 121.820 119.914 0.048 0.000 2.485 186 V HA 0.158 4.277 4.120 -0.002 0.000 0.287 186 V C 0.026 176.154 176.094 0.057 0.000 1.022 186 V CA -0.376 61.962 62.300 0.063 0.000 1.067 186 V CB -0.314 31.556 31.823 0.078 0.000 0.967 186 V HN 0.457 nan 8.190 nan 0.000 0.479 187 K N 6.409 126.843 120.400 0.057 0.000 2.382 187 K HA 0.394 4.713 4.320 -0.002 0.000 0.275 187 K C -0.566 176.062 176.600 0.046 0.000 1.009 187 K CA -0.022 56.292 56.287 0.046 0.000 0.970 187 K CB 0.650 33.175 32.500 0.041 0.000 0.934 187 K HN 0.683 nan 8.250 nan 0.000 0.479 188 L N 3.108 124.353 121.223 0.037 0.000 2.346 188 L HA 0.479 4.818 4.340 -0.002 0.000 0.276 188 L C -0.123 176.761 176.870 0.023 0.000 1.006 188 L CA -0.789 54.072 54.840 0.035 0.000 0.817 188 L CB 1.834 43.917 42.059 0.040 0.000 1.272 188 L HN 0.496 nan 8.230 nan 0.000 0.421 189 R N 2.996 123.504 120.500 0.014 0.000 2.494 189 R HA 0.646 4.985 4.340 -0.002 0.000 0.305 189 R C -1.243 175.055 176.300 -0.004 0.000 0.959 189 R CA -0.585 55.513 56.100 -0.003 0.000 0.864 189 R CB 1.578 31.863 30.300 -0.024 0.000 1.159 189 R HN 0.526 nan 8.270 nan 0.000 0.446 190 L N 2.462 123.685 121.223 -0.001 0.000 2.309 190 L HA 0.411 4.750 4.340 -0.002 0.000 0.282 190 L C -0.645 176.191 176.870 -0.058 0.000 1.036 190 L CA -0.640 54.196 54.840 -0.007 0.000 0.806 190 L CB 1.724 43.813 42.059 0.049 0.000 1.220 190 L HN 0.567 nan 8.230 nan 0.000 0.429 191 D N 1.612 121.951 120.400 -0.102 0.000 2.476 191 D HA 0.411 5.050 4.640 -0.002 0.000 0.251 191 D C 0.230 176.379 176.300 -0.250 0.000 1.291 191 D CA -0.376 53.532 54.000 -0.153 0.000 0.939 191 D CB 2.096 42.824 40.800 -0.119 0.000 1.221 191 D HN 0.545 nan 8.370 nan 0.000 0.567 192 A N 3.658 126.243 122.820 -0.391 0.000 2.178 192 A HA 0.065 4.384 4.320 -0.002 0.000 0.211 192 A C 0.811 178.118 177.584 -0.461 0.000 1.157 192 A CA -0.055 51.586 52.037 -0.661 0.000 0.780 192 A CB -0.318 17.908 19.000 -1.290 0.000 0.828 192 A HN 0.692 nan 8.150 nan 0.000 0.476 193 N N 0.439 118.964 118.700 -0.293 0.000 2.686 193 N HA -0.245 4.494 4.740 -0.002 0.000 0.261 193 N C -0.260 175.138 175.510 -0.187 0.000 1.001 193 N CA 1.327 54.258 53.050 -0.198 0.000 0.764 193 N CB -1.359 37.032 38.487 -0.160 0.000 0.898 193 N HN 0.791 nan 8.380 nan 0.000 0.544 194 Q N -4.244 115.443 119.800 -0.189 0.000 2.424 194 Q HA -0.222 4.116 4.340 -0.002 0.000 0.234 194 Q C 1.215 177.159 176.000 -0.094 0.000 0.748 194 Q CA 1.245 56.979 55.803 -0.114 0.000 1.286 194 Q CB -1.829 26.852 28.738 -0.094 0.000 1.494 194 Q HN 0.639 nan 8.270 nan 0.000 0.683 195 G N -1.107 107.549 108.800 -0.240 0.000 2.712 195 G HA2 0.002 3.961 3.960 -0.002 0.000 0.212 195 G HA3 0.002 3.961 3.960 -0.002 0.000 0.212 195 G C -0.071 174.840 174.900 0.019 0.000 1.142 195 G CA 0.066 45.059 45.100 -0.179 0.000 0.789 195 G HN 0.183 nan 8.290 nan 0.000 0.535 196 W N 0.464 121.777 121.300 0.022 0.000 2.689 196 W HA 0.648 5.307 4.660 -0.002 0.000 0.340 196 W C 0.246 176.781 176.519 0.026 0.000 1.060 196 W CA -2.147 55.210 57.345 0.019 0.000 1.218 196 W CB 0.701 30.167 29.460 0.011 0.000 1.410 196 W HN -0.169 nan 8.180 nan 0.000 0.528 197 R N 1.848 122.496 120.500 0.248 0.000 2.738 197 R HA 0.070 4.408 4.340 -0.002 0.000 0.268 197 R C -1.233 175.153 176.300 0.143 0.000 1.062 197 R CA -0.908 55.279 56.100 0.146 0.000 1.158 197 R CB 0.111 30.461 30.300 0.084 0.000 1.046 197 R HN 0.074 nan 8.270 nan 0.000 0.493 198 P HA -0.224 nan 4.420 nan 0.000 0.216 198 P C 0.669 177.998 177.300 0.048 0.000 1.153 198 P CA 1.461 64.611 63.100 0.084 0.000 0.858 198 P CB 0.206 31.941 31.700 0.058 0.000 0.789 199 K N 0.143 120.557 120.400 0.024 0.000 2.002 199 K HA -0.177 4.142 4.320 -0.002 0.000 0.209 199 K C 2.100 178.671 176.600 -0.049 0.000 1.048 199 K CA 1.477 57.758 56.287 -0.009 0.000 0.930 199 K CB -0.423 32.071 32.500 -0.010 0.000 0.714 199 K HN -0.015 nan 8.250 nan 0.000 0.438 200 E N -0.257 119.911 120.200 -0.055 0.000 2.065 200 E HA -0.291 4.057 4.350 -0.002 0.000 0.201 200 E C 1.936 178.353 176.600 -0.304 0.000 1.016 200 E CA 1.553 57.854 56.400 -0.164 0.000 0.818 200 E CB -0.231 29.396 29.700 -0.122 0.000 0.749 200 E HN 0.488 nan 8.360 nan 0.000 0.453 201 A N 0.509 123.240 122.820 -0.148 0.000 1.877 201 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 201 A C 2.480 179.987 177.584 -0.128 0.000 1.186 201 A CA 1.419 53.387 52.037 -0.115 0.000 0.620 201 A CB -0.720 18.476 19.000 0.327 0.000 0.822 201 A HN 0.157 nan 8.150 nan 0.000 0.443 202 V N -0.227 119.655 119.914 -0.054 0.000 2.287 202 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 202 V C 2.760 178.796 176.094 -0.097 0.000 1.053 202 V CA 2.569 64.840 62.300 -0.049 0.000 1.027 202 V CB -1.297 30.511 31.823 -0.025 0.000 0.646 202 V HN 0.616 nan 8.190 nan 0.000 0.447 203 T N 0.169 114.644 114.554 -0.132 0.000 2.708 203 T HA -0.164 4.185 4.350 -0.002 0.000 0.266 203 T C 2.002 176.593 174.700 -0.182 0.000 1.037 203 T CA 1.726 63.743 62.100 -0.138 0.000 1.146 203 T CB -0.387 68.398 68.868 -0.137 0.000 0.865 203 T HN 0.586 nan 8.240 nan 0.000 0.435 204 A N 0.640 123.276 122.820 -0.306 0.000 1.929 204 A HA 0.091 4.409 4.320 -0.002 0.000 0.216 204 A C 2.242 179.690 177.584 -0.227 0.000 1.176 204 A CA 0.938 52.757 52.037 -0.363 0.000 0.628 204 A CB -0.586 17.957 19.000 -0.761 0.000 0.816 204 A HN 0.517 nan 8.150 nan 0.000 0.444 205 I N -1.028 119.437 120.570 -0.176 0.000 2.286 205 I HA -0.178 3.991 4.170 -0.002 0.000 0.245 205 I C 2.625 178.718 176.117 -0.040 0.000 1.104 205 I CA 0.806 62.075 61.300 -0.052 0.000 1.397 205 I CB -0.259 37.749 38.000 0.012 0.000 1.072 205 I HN 0.205 nan 8.210 nan 0.000 0.417 206 R N 0.926 121.394 120.500 -0.054 0.000 2.148 206 R HA -0.108 4.231 4.340 -0.002 0.000 0.227 206 R C 2.139 178.415 176.300 -0.041 0.000 1.103 206 R CA 0.952 57.029 56.100 -0.039 0.000 0.983 206 R CB -0.250 30.025 30.300 -0.041 0.000 0.874 206 R HN 0.411 nan 8.270 nan 0.000 0.451 207 K N 0.070 120.434 120.400 -0.059 0.000 2.103 207 K HA 0.011 4.330 4.320 -0.002 0.000 0.204 207 K C 2.097 178.676 176.600 -0.035 0.000 1.052 207 K CA 1.006 57.262 56.287 -0.051 0.000 0.945 207 K CB 0.041 32.498 32.500 -0.071 0.000 0.722 207 K HN 0.125 nan 8.250 nan 0.000 0.443 208 M N 0.341 119.922 119.600 -0.032 0.000 2.254 208 M HA -0.115 4.364 4.480 -0.002 0.000 0.265 208 M C 1.601 177.900 176.300 -0.002 0.000 1.066 208 M CA 1.452 56.746 55.300 -0.010 0.000 1.123 208 M CB -0.025 32.578 32.600 0.006 0.000 1.388 208 M HN 0.102 nan 8.290 nan 0.000 0.425 209 E N 0.436 120.633 120.200 -0.005 0.000 2.106 209 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 209 E C 1.343 177.940 176.600 -0.004 0.000 0.984 209 E CA 1.170 57.569 56.400 -0.001 0.000 0.806 209 E CB -0.071 29.628 29.700 -0.002 0.000 0.750 209 E HN 0.452 nan 8.360 nan 0.000 0.458 210 D N 0.375 120.769 120.400 -0.010 0.000 2.117 210 D HA -0.107 4.532 4.640 -0.002 0.000 0.197 210 D C 1.543 177.839 176.300 -0.007 0.000 0.987 210 D CA 1.296 55.290 54.000 -0.010 0.000 0.829 210 D CB 0.036 40.827 40.800 -0.015 0.000 0.961 210 D HN 0.168 nan 8.370 nan 0.000 0.460 211 A N -0.363 122.453 122.820 -0.006 0.000 2.252 211 A HA 0.381 4.700 4.320 -0.002 0.000 0.207 211 A C 1.599 179.184 177.584 0.002 0.000 1.194 211 A CA 0.784 52.819 52.037 -0.002 0.000 0.809 211 A CB -0.705 18.294 19.000 -0.003 0.000 0.814 211 A HN 0.270 nan 8.150 nan 0.000 0.482 212 G N -0.481 108.321 108.800 0.003 0.000 2.356 212 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.296 212 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.296 212 G C 0.556 175.462 174.900 0.010 0.000 1.022 212 G CA 0.597 45.701 45.100 0.006 0.000 0.961 212 G HN 0.518 nan 8.290 nan 0.000 0.510 213 L N -0.185 121.045 121.223 0.012 0.000 2.492 213 L HA 0.293 4.632 4.340 -0.002 0.000 0.223 213 L C 2.137 179.019 176.870 0.021 0.000 1.132 213 L CA 0.616 55.467 54.840 0.018 0.000 0.850 213 L CB -0.113 41.959 42.059 0.021 0.000 0.966 213 L HN 0.967 nan 8.230 nan 0.000 0.454 214 G N 1.502 110.313 108.800 0.018 0.000 2.333 214 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.296 214 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.296 214 G C 0.054 174.967 174.900 0.022 0.000 1.059 214 G CA -0.380 44.732 45.100 0.019 0.000 1.050 214 G HN 0.111 nan 8.290 nan 0.000 0.508 215 I N 0.672 121.256 120.570 0.025 0.000 2.517 215 I HA 0.096 4.264 4.170 -0.002 0.000 0.285 215 I C 1.468 177.598 176.117 0.022 0.000 1.106 215 I CA -0.002 61.316 61.300 0.029 0.000 1.402 215 I CB 1.035 39.059 38.000 0.040 0.000 1.399 215 I HN 0.573 nan 8.210 nan 0.000 0.535 216 E N 6.262 126.472 120.200 0.017 0.000 2.047 216 E HA -0.099 4.250 4.350 -0.002 0.000 0.191 216 E C -0.267 176.334 176.600 0.003 0.000 0.987 216 E CA 1.100 57.505 56.400 0.008 0.000 0.799 216 E CB 0.418 30.119 29.700 0.003 0.000 0.752 216 E HN 0.579 nan 8.360 nan 0.000 0.449 217 L N -3.991 117.235 121.223 0.005 0.000 2.940 217 L HA 0.494 4.833 4.340 -0.002 0.000 0.270 217 L C -1.451 175.427 176.870 0.012 0.000 1.030 217 L CA -1.097 53.745 54.840 0.003 0.000 0.928 217 L CB 1.790 43.837 42.059 -0.019 0.000 1.506 217 L HN -0.323 nan 8.230 nan 0.000 0.405 218 V N 0.439 120.363 119.914 0.017 0.000 2.525 218 V HA 0.480 4.599 4.120 -0.002 0.000 0.299 218 V C -0.403 175.685 176.094 -0.011 0.000 1.034 218 V CA -0.344 61.971 62.300 0.025 0.000 0.863 218 V CB 1.483 33.364 31.823 0.096 0.000 0.999 218 V HN 0.811 nan 8.190 nan 0.000 0.423 219 E N 2.848 123.017 120.200 -0.051 0.000 2.289 219 E HA 0.260 4.609 4.350 -0.002 0.000 0.278 219 E C 0.001 176.547 176.600 -0.090 0.000 1.032 219 E CA -0.378 55.981 56.400 -0.069 0.000 0.854 219 E CB 0.644 30.293 29.700 -0.085 0.000 1.046 219 E HN 0.616 nan 8.360 nan 0.000 0.409 220 Q N 2.923 122.687 119.800 -0.060 0.000 2.413 220 Q HA -0.184 4.155 4.340 -0.002 0.000 0.364 220 Q C -1.881 174.066 176.000 -0.089 0.000 1.359 220 Q CA 0.312 56.080 55.803 -0.058 0.000 1.097 220 Q CB -0.403 28.295 28.738 -0.066 0.000 1.286 220 Q HN 0.418 nan 8.270 nan 0.000 0.358 221 P HA -0.120 nan 4.420 nan 0.000 0.219 221 P C 0.506 177.817 177.300 0.019 0.000 1.146 221 P CA 1.643 64.731 63.100 -0.020 0.000 0.808 221 P CB 0.016 31.849 31.700 0.222 0.000 0.779 222 V N -4.196 115.748 119.914 0.050 0.000 3.103 222 V HA 0.496 4.615 4.120 -0.002 0.000 0.318 222 V C 0.190 176.329 176.094 0.076 0.000 1.114 222 V CA -1.609 60.746 62.300 0.093 0.000 1.020 222 V CB 0.712 32.604 31.823 0.116 0.000 1.085 222 V HN -0.058 nan 8.190 nan 0.000 0.446 223 H N 1.998 121.079 119.070 0.018 0.000 3.115 223 H HA 0.043 4.598 4.556 -0.002 0.000 0.324 223 H C 1.610 176.947 175.328 0.014 0.000 1.007 223 H CA 1.291 57.346 56.048 0.011 0.000 1.385 223 H CB 0.978 30.748 29.762 0.014 0.000 1.351 223 H HN 0.889 nan 8.280 nan 0.000 0.592 224 K N 2.984 123.184 120.400 -0.334 0.000 2.152 224 K HA -0.173 4.146 4.320 -0.002 0.000 0.206 224 K C 0.408 176.994 176.600 -0.023 0.000 1.048 224 K CA 1.894 58.089 56.287 -0.153 0.000 0.933 224 K CB 0.250 32.633 32.500 -0.195 0.000 0.721 224 K HN 0.579 nan 8.250 nan 0.000 0.447 225 D N 1.107 121.569 120.400 0.104 0.000 2.348 225 D HA -0.052 4.587 4.640 -0.002 0.000 0.211 225 D C -0.035 176.358 176.300 0.154 0.000 0.998 225 D CA 0.562 54.661 54.000 0.165 0.000 0.873 225 D CB -0.021 40.913 40.800 0.224 0.000 0.925 225 D HN 0.221 nan 8.370 nan 0.000 0.524 226 D N 1.188 121.699 120.400 0.184 0.000 2.619 226 D HA 0.002 4.641 4.640 -0.002 0.000 0.224 226 D C 1.322 177.668 176.300 0.076 0.000 1.133 226 D CA -0.256 53.810 54.000 0.110 0.000 1.017 226 D CB 0.120 40.990 40.800 0.116 0.000 1.077 226 D HN -0.058 nan 8.370 nan 0.000 0.503 227 L N 2.641 123.900 121.223 0.061 0.000 2.046 227 L HA -0.062 4.277 4.340 -0.002 0.000 0.208 227 L C 2.099 178.993 176.870 0.039 0.000 1.077 227 L CA 1.978 56.846 54.840 0.047 0.000 0.747 227 L CB -0.435 41.649 42.059 0.042 0.000 0.896 227 L HN 0.301 nan 8.230 nan 0.000 0.432 228 A N -0.867 121.975 122.820 0.036 0.000 1.969 228 A HA -0.032 4.287 4.320 -0.002 0.000 0.218 228 A C 2.296 179.899 177.584 0.032 0.000 1.169 228 A CA 1.378 53.432 52.037 0.029 0.000 0.635 228 A CB -1.402 17.612 19.000 0.024 0.000 0.810 228 A HN 0.519 nan 8.150 nan 0.000 0.445 229 G N -0.342 108.482 108.800 0.041 0.000 2.403 229 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.216 229 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.216 229 G C 1.466 176.398 174.900 0.053 0.000 1.154 229 G CA 1.050 46.179 45.100 0.048 0.000 0.784 229 G HN 0.486 nan 8.290 nan 0.000 0.538 230 L N 0.560 121.814 121.223 0.053 0.000 2.093 230 L HA 0.155 4.494 4.340 -0.002 0.000 0.208 230 L C 2.581 179.474 176.870 0.038 0.000 1.085 230 L CA 2.104 56.974 54.840 0.050 0.000 0.755 230 L CB -0.338 41.747 42.059 0.044 0.000 0.904 230 L HN 0.181 nan 8.230 nan 0.000 0.435 231 K N -0.363 120.055 120.400 0.030 0.000 2.097 231 K HA -0.264 4.055 4.320 -0.002 0.000 0.206 231 K C 2.275 178.888 176.600 0.022 0.000 1.049 231 K CA 1.621 57.921 56.287 0.022 0.000 0.933 231 K CB -0.050 32.460 32.500 0.017 0.000 0.717 231 K HN 0.276 nan 8.250 nan 0.000 0.442 232 K N 0.204 120.620 120.400 0.026 0.000 2.032 232 K HA -0.129 4.190 4.320 -0.002 0.000 0.209 232 K C 1.785 178.401 176.600 0.026 0.000 1.048 232 K CA 1.561 57.862 56.287 0.024 0.000 0.927 232 K CB 0.065 32.580 32.500 0.026 0.000 0.712 232 K HN -0.017 nan 8.250 nan 0.000 0.441 233 V N 0.331 120.268 119.914 0.038 0.000 2.453 233 V HA -0.190 3.929 4.120 -0.002 0.000 0.247 233 V C 2.095 178.211 176.094 0.037 0.000 1.048 233 V CA 2.146 64.474 62.300 0.046 0.000 1.049 233 V CB -0.521 31.348 31.823 0.077 0.000 0.672 233 V HN 0.422 nan 8.190 nan 0.000 0.457 234 T N -0.307 114.265 114.554 0.031 0.000 2.788 234 T HA -0.165 4.184 4.350 -0.002 0.000 0.268 234 T C 1.451 176.159 174.700 0.013 0.000 1.044 234 T CA 1.633 63.746 62.100 0.021 0.000 1.139 234 T CB -0.292 68.585 68.868 0.015 0.000 0.867 234 T HN 0.416 nan 8.240 nan 0.000 0.454 235 D N 0.365 120.772 120.400 0.012 0.000 2.340 235 D HA 0.290 4.929 4.640 -0.002 0.000 0.220 235 D C 1.455 177.758 176.300 0.006 0.000 1.039 235 D CA 0.103 54.107 54.000 0.007 0.000 0.866 235 D CB 0.179 40.982 40.800 0.006 0.000 0.913 235 D HN 0.399 nan 8.370 nan 0.000 0.523 236 A N -0.083 122.743 122.820 0.009 0.000 2.431 236 A HA 0.234 4.553 4.320 -0.002 0.000 0.239 236 A C 0.909 178.495 177.584 0.003 0.000 1.230 236 A CA 0.087 52.127 52.037 0.004 0.000 0.928 236 A CB 0.217 19.220 19.000 0.004 0.000 1.006 236 A HN 0.172 nan 8.150 nan 0.000 0.520 237 T N -3.871 110.687 114.554 0.008 0.000 2.916 237 T HA 0.486 4.835 4.350 -0.002 0.000 0.292 237 T C -0.482 174.222 174.700 0.007 0.000 1.055 237 T CA -0.432 61.673 62.100 0.007 0.000 1.009 237 T CB 1.638 70.516 68.868 0.016 0.000 1.118 237 T HN -0.076 nan 8.240 nan 0.000 0.497 238 D N 0.754 121.157 120.400 0.005 0.000 2.347 238 D HA 0.112 4.750 4.640 -0.002 0.000 0.213 238 D C 0.355 176.660 176.300 0.008 0.000 0.985 238 D CA 0.625 54.628 54.000 0.005 0.000 0.879 238 D CB 0.033 40.835 40.800 0.003 0.000 0.919 238 D HN 0.563 nan 8.370 nan 0.000 0.526 239 T N 3.040 117.602 114.554 0.014 0.000 2.728 239 T HA 0.267 4.616 4.350 -0.002 0.000 0.296 239 T C -2.476 172.234 174.700 0.017 0.000 0.940 239 T CA -1.467 60.644 62.100 0.018 0.000 1.013 239 T CB 1.621 70.508 68.868 0.030 0.000 0.912 239 T HN -0.145 nan 8.240 nan 0.000 0.484 240 P HA 0.021 nan 4.420 nan 0.000 0.259 240 P C -0.606 176.698 177.300 0.007 0.000 1.163 240 P CA 0.023 63.124 63.100 0.002 0.000 0.760 240 P CB 0.218 31.912 31.700 -0.009 0.000 0.762 241 I N 4.457 125.031 120.570 0.007 0.000 2.339 241 I HA 0.362 4.531 4.170 -0.002 0.000 0.290 241 I C 0.370 176.483 176.117 -0.006 0.000 0.994 241 I CA -0.536 60.771 61.300 0.011 0.000 1.191 241 I CB 0.855 38.870 38.000 0.025 0.000 1.343 241 I HN 0.369 nan 8.210 nan 0.000 0.458 242 M N 5.625 125.215 119.600 -0.016 0.000 2.149 242 M HA 0.592 5.071 4.480 -0.002 0.000 0.342 242 M C -0.228 176.055 176.300 -0.027 0.000 1.068 242 M CA -0.579 54.703 55.300 -0.030 0.000 0.991 242 M CB 1.397 33.968 32.600 -0.048 0.000 1.596 242 M HN 0.706 nan 8.290 nan 0.000 0.439 243 A N 3.636 126.444 122.820 -0.019 0.000 2.450 243 A HA 0.233 4.552 4.320 -0.002 0.000 0.255 243 A C -0.129 177.443 177.584 -0.020 0.000 1.096 243 A CA -0.136 51.895 52.037 -0.009 0.000 0.778 243 A CB 0.295 19.298 19.000 0.006 0.000 1.031 243 A HN 0.956 nan 8.150 nan 0.000 0.494 244 D N 0.832 121.220 120.400 -0.020 0.000 3.074 244 D HA 0.028 4.667 4.640 -0.002 0.000 0.227 244 D C 1.310 177.608 176.300 -0.004 0.000 1.553 244 D CA 0.532 54.509 54.000 -0.039 0.000 1.347 244 D CB -0.192 40.572 40.800 -0.060 0.000 1.021 244 D HN 0.476 nan 8.370 nan 0.000 0.260 245 E N 0.104 120.323 120.200 0.032 0.000 2.338 245 E HA 0.044 4.393 4.350 -0.002 0.000 0.197 245 E C 1.855 178.599 176.600 0.239 0.000 1.007 245 E CA 0.416 56.921 56.400 0.175 0.000 0.849 245 E CB 0.004 29.766 29.700 0.104 0.000 0.774 245 E HN 0.024 nan 8.360 nan 0.000 0.506 246 S N -0.340 115.429 115.700 0.114 0.000 2.423 246 S HA -0.025 4.444 4.470 -0.002 0.000 0.231 246 S C 0.496 175.186 174.600 0.150 0.000 1.014 246 S CA 0.481 58.738 58.200 0.096 0.000 0.965 246 S CB 0.300 63.532 63.200 0.053 0.000 0.785 246 S HN -0.030 nan 8.310 nan 0.000 0.495 247 V N 2.045 122.069 119.914 0.183 0.000 2.357 247 V HA 0.381 4.500 4.120 -0.002 0.000 0.281 247 V C -0.386 175.840 176.094 0.221 0.000 1.015 247 V CA -0.405 61.999 62.300 0.173 0.000 0.827 247 V CB 1.148 33.018 31.823 0.078 0.000 1.018 247 V HN 0.251 nan 8.190 nan 0.000 0.432 248 F N 1.784 121.730 119.950 -0.006 0.000 2.419 248 F HA 0.165 4.691 4.527 -0.002 0.000 0.283 248 F C 1.643 177.438 175.800 -0.009 0.000 1.044 248 F CA 0.853 58.846 58.000 -0.012 0.000 1.376 248 F CB 0.216 39.206 39.000 -0.016 0.000 1.131 248 F HN 0.532 nan 8.300 nan 0.000 0.585 249 T N -2.894 111.784 114.554 0.206 0.000 2.950 249 T HA 0.365 4.714 4.350 -0.002 0.000 0.288 249 T C -2.070 172.687 174.700 0.096 0.000 1.035 249 T CA -2.190 59.981 62.100 0.118 0.000 1.028 249 T CB 1.950 70.874 68.868 0.094 0.000 1.109 249 T HN -0.299 nan 8.240 nan 0.000 0.514 250 P HA -0.126 nan 4.420 nan 0.000 0.217 250 P C 1.583 178.956 177.300 0.123 0.000 1.151 250 P CA 0.926 64.083 63.100 0.095 0.000 0.849 250 P CB 0.072 31.818 31.700 0.077 0.000 0.787 251 R N 0.235 120.790 120.500 0.090 0.000 2.073 251 R HA -0.119 4.220 4.340 -0.002 0.000 0.234 251 R C 2.319 178.697 176.300 0.130 0.000 1.134 251 R CA 1.775 57.926 56.100 0.084 0.000 0.952 251 R CB -1.191 29.129 30.300 0.034 0.000 0.850 251 R HN 0.204 nan 8.270 nan 0.000 0.433 252 Q N -0.701 119.164 119.800 0.109 0.000 2.119 252 Q HA -0.036 4.303 4.340 -0.002 0.000 0.201 252 Q C 2.099 178.171 176.000 0.120 0.000 0.972 252 Q CA 1.454 57.321 55.803 0.106 0.000 0.847 252 Q CB -0.162 28.636 28.738 0.100 0.000 0.903 252 Q HN 0.461 nan 8.270 nan 0.000 0.433 253 A N 0.684 123.579 122.820 0.125 0.000 1.908 253 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 253 A C 1.866 179.519 177.584 0.116 0.000 1.181 253 A CA 1.225 53.324 52.037 0.103 0.000 0.627 253 A CB -0.863 18.195 19.000 0.097 0.000 0.818 253 A HN 0.445 nan 8.150 nan 0.000 0.445 254 F N 0.462 120.427 119.950 0.025 0.000 2.095 254 F HA -0.191 4.335 4.527 -0.002 0.000 0.298 254 F C 2.303 178.114 175.800 0.019 0.000 1.104 254 F CA 2.290 60.303 58.000 0.021 0.000 1.232 254 F CB -0.131 38.882 39.000 0.021 0.000 0.987 254 F HN 0.417 nan 8.300 nan 0.000 0.475 255 E N -0.480 119.871 120.200 0.251 0.000 2.150 255 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 255 E C 2.178 178.803 176.600 0.042 0.000 0.985 255 E CA 1.184 57.676 56.400 0.154 0.000 0.814 255 E CB -0.095 29.692 29.700 0.145 0.000 0.752 255 E HN 0.307 nan 8.360 nan 0.000 0.466 256 V N 0.976 120.909 119.914 0.032 0.000 2.307 256 V HA -0.254 3.865 4.120 -0.002 0.000 0.245 256 V C 2.329 178.398 176.094 -0.041 0.000 1.045 256 V CA 1.482 63.785 62.300 0.004 0.000 1.024 256 V CB -0.331 31.503 31.823 0.017 0.000 0.651 256 V HN 0.341 nan 8.190 nan 0.000 0.449 257 L N -0.182 120.988 121.223 -0.087 0.000 2.093 257 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 257 L C 2.629 179.391 176.870 -0.179 0.000 1.085 257 L CA 1.770 56.526 54.840 -0.139 0.000 0.755 257 L CB -0.583 41.360 42.059 -0.193 0.000 0.904 257 L HN 0.434 nan 8.230 nan 0.000 0.435 258 Q N 0.288 119.947 119.800 -0.234 0.000 2.049 258 Q HA -0.175 4.164 4.340 -0.002 0.000 0.198 258 Q C 2.032 177.979 176.000 -0.090 0.000 0.971 258 Q CA 2.138 57.812 55.803 -0.216 0.000 0.833 258 Q CB -0.064 28.532 28.738 -0.237 0.000 0.896 258 Q HN 0.551 nan 8.270 nan 0.000 0.434 259 T N -1.997 112.527 114.554 -0.049 0.000 3.085 259 T HA 0.082 4.431 4.350 -0.002 0.000 0.263 259 T C 0.326 175.012 174.700 -0.023 0.000 1.127 259 T CA 0.380 62.468 62.100 -0.020 0.000 1.103 259 T CB -0.214 68.656 68.868 0.002 0.000 0.921 259 T HN 0.455 nan 8.240 nan 0.000 0.510 260 R N 0.397 120.874 120.500 -0.039 0.000 3.336 260 R HA -0.129 4.210 4.340 -0.002 0.000 0.260 260 R C 0.721 177.012 176.300 -0.016 0.000 1.032 260 R CA 0.512 56.593 56.100 -0.032 0.000 0.693 260 R CB -2.528 27.754 30.300 -0.030 0.000 1.134 260 R HN 0.377 nan 8.270 nan 0.000 0.433 261 S N -0.718 114.976 115.700 -0.010 0.000 2.562 261 S HA 0.295 4.764 4.470 -0.002 0.000 0.221 261 S C 0.617 175.220 174.600 0.004 0.000 0.975 261 S CA 0.516 58.718 58.200 0.003 0.000 0.918 261 S CB 0.654 63.861 63.200 0.012 0.000 0.772 261 S HN 0.645 nan 8.310 nan 0.000 0.531 262 A N 0.250 123.067 122.820 -0.005 0.000 2.612 262 A HA 0.545 4.864 4.320 -0.002 0.000 0.293 262 A C -0.552 177.023 177.584 -0.015 0.000 1.075 262 A CA -0.629 51.405 52.037 -0.005 0.000 0.680 262 A CB 0.641 19.638 19.000 -0.004 0.000 1.279 262 A HN 0.050 nan 8.150 nan 0.000 0.411 263 D N -0.041 120.350 120.400 -0.015 0.000 2.271 263 D HA 0.197 4.836 4.640 -0.002 0.000 0.206 263 D C 0.344 176.626 176.300 -0.031 0.000 0.967 263 D CA 1.242 55.229 54.000 -0.022 0.000 0.867 263 D CB 0.311 41.101 40.800 -0.018 0.000 0.960 263 D HN 0.429 nan 8.370 nan 0.000 0.509 264 L N -0.206 120.998 121.223 -0.032 0.000 2.397 264 L HA 0.528 4.867 4.340 -0.002 0.000 0.251 264 L C -0.964 175.883 176.870 -0.039 0.000 1.064 264 L CA -0.874 53.940 54.840 -0.044 0.000 0.859 264 L CB 2.826 44.852 42.059 -0.055 0.000 1.468 264 L HN -0.296 nan 8.230 nan 0.000 0.411 265 I N 1.017 121.559 120.570 -0.047 0.000 2.571 265 I HA 0.244 4.413 4.170 -0.002 0.000 0.289 265 I C -0.984 175.101 176.117 -0.053 0.000 1.115 265 I CA -0.513 60.765 61.300 -0.037 0.000 1.045 265 I CB 2.085 40.074 38.000 -0.017 0.000 1.238 265 I HN 0.506 nan 8.210 nan 0.000 0.424 266 N N 7.552 126.218 118.700 -0.058 0.000 2.430 266 N HA 0.399 5.138 4.740 -0.002 0.000 0.265 266 N C -1.102 174.375 175.510 -0.054 0.000 1.100 266 N CA 0.091 53.098 53.050 -0.071 0.000 0.961 266 N CB 0.906 39.343 38.487 -0.083 0.000 1.075 266 N HN 0.504 nan 8.380 nan 0.000 0.478 267 I N 3.218 123.774 120.570 -0.024 0.000 2.354 267 I HA 0.295 4.464 4.170 -0.002 0.000 0.292 267 I C 0.128 176.246 176.117 0.001 0.000 0.989 267 I CA -0.621 60.681 61.300 0.003 0.000 1.188 267 I CB 1.286 39.354 38.000 0.114 0.000 1.342 267 I HN 0.258 nan 8.210 nan 0.000 0.457 268 K N 5.667 126.024 120.400 -0.073 0.000 2.385 268 K HA 0.501 4.820 4.320 -0.002 0.000 0.248 268 K C 0.448 176.985 176.600 -0.106 0.000 0.955 268 K CA -0.844 55.405 56.287 -0.063 0.000 0.816 268 K CB 2.672 35.102 32.500 -0.115 0.000 1.250 268 K HN 0.479 nan 8.250 nan 0.000 0.434 269 L N 1.002 122.178 121.223 -0.078 0.000 2.093 269 L HA -0.150 4.188 4.340 -0.002 0.000 0.208 269 L C 2.028 178.841 176.870 -0.094 0.000 1.085 269 L CA 1.094 55.867 54.840 -0.111 0.000 0.755 269 L CB -0.351 41.654 42.059 -0.090 0.000 0.904 269 L HN 0.709 nan 8.230 nan 0.000 0.435 270 M N 0.204 119.753 119.600 -0.085 0.000 2.108 270 M HA -0.210 4.269 4.480 -0.002 0.000 0.261 270 M C 2.189 178.418 176.300 -0.118 0.000 1.066 270 M CA 1.753 57.007 55.300 -0.076 0.000 1.107 270 M CB -0.960 31.598 32.600 -0.069 0.000 1.356 270 M HN 0.198 nan 8.290 nan 0.000 0.406 271 K N -0.281 119.963 120.400 -0.260 0.000 2.025 271 K HA 0.001 4.320 4.320 -0.002 0.000 0.207 271 K C 1.763 178.288 176.600 -0.125 0.000 1.049 271 K CA 1.430 57.422 56.287 -0.492 0.000 0.933 271 K CB -0.173 31.791 32.500 -0.894 0.000 0.714 271 K HN 0.295 nan 8.250 nan 0.000 0.438 272 A N 0.321 123.077 122.820 -0.106 0.000 2.251 272 A HA 0.214 4.533 4.320 -0.002 0.000 0.209 272 A C 1.203 178.776 177.584 -0.018 0.000 1.187 272 A CA 0.706 52.721 52.037 -0.036 0.000 0.823 272 A CB -0.298 18.652 19.000 -0.084 0.000 0.846 272 A HN 0.442 nan 8.150 nan 0.000 0.486 273 G N -2.271 106.523 108.800 -0.011 0.000 2.153 273 G HA2 0.222 4.181 3.960 -0.002 0.000 0.252 273 G HA3 0.222 4.181 3.960 -0.002 0.000 0.252 273 G C 1.148 176.043 174.900 -0.008 0.000 0.994 273 G CA 0.703 45.806 45.100 0.004 0.000 0.698 273 G HN 2.331 nan 8.290 nan 0.000 0.521 274 G N -1.672 107.098 108.800 -0.051 0.000 2.302 274 G HA2 0.243 4.202 3.960 -0.002 0.000 0.276 274 G HA3 0.243 4.202 3.960 -0.002 0.000 0.276 274 G C 0.590 175.376 174.900 -0.191 0.000 1.316 274 G CA -0.078 44.981 45.100 -0.068 0.000 0.988 274 G HN 0.730 nan 8.290 nan 0.000 0.479 275 I N 1.309 121.724 120.570 -0.260 0.000 2.406 275 I HA -0.055 4.114 4.170 -0.002 0.000 0.249 275 I C 3.049 178.929 176.117 -0.396 0.000 1.122 275 I CA 2.041 63.017 61.300 -0.539 0.000 1.431 275 I CB -0.152 37.306 38.000 -0.903 0.000 1.087 275 I HN 0.627 nan 8.210 nan 0.000 0.424 276 S N 0.791 116.429 115.700 -0.102 0.000 2.368 276 S HA -0.114 4.355 4.470 -0.002 0.000 0.225 276 S C 2.183 176.771 174.600 -0.020 0.000 1.030 276 S CA 1.163 59.384 58.200 0.035 0.000 0.999 276 S CB -1.293 62.008 63.200 0.167 0.000 0.844 276 S HN 0.446 nan 8.310 nan 0.000 0.459 277 G N 1.434 110.210 108.800 -0.040 0.000 2.402 277 G HA2 0.140 4.099 3.960 -0.002 0.000 0.216 277 G HA3 0.140 4.099 3.960 -0.002 0.000 0.216 277 G C 1.709 176.554 174.900 -0.092 0.000 1.162 277 G CA 0.767 45.846 45.100 -0.035 0.000 0.777 277 G HN 0.788 nan 8.290 nan 0.000 0.539 278 A N 0.841 123.516 122.820 -0.242 0.000 1.908 278 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 278 A C 2.149 179.608 177.584 -0.207 0.000 1.181 278 A CA 2.151 53.965 52.037 -0.373 0.000 0.627 278 A CB -0.495 17.954 19.000 -0.918 0.000 0.818 278 A HN 0.495 nan 8.150 nan 0.000 0.445 279 E N -0.240 119.832 120.200 -0.213 0.000 2.072 279 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 279 E C 1.916 178.598 176.600 0.137 0.000 0.985 279 E CA 1.365 57.857 56.400 0.153 0.000 0.801 279 E CB -0.086 29.687 29.700 0.121 0.000 0.750 279 E HN 0.634 nan 8.360 nan 0.000 0.452 280 K N 0.065 120.507 120.400 0.070 0.000 2.211 280 K HA -0.059 4.260 4.320 -0.002 0.000 0.203 280 K C 2.068 178.719 176.600 0.086 0.000 1.050 280 K CA 0.945 57.279 56.287 0.077 0.000 0.945 280 K CB 0.017 32.554 32.500 0.062 0.000 0.732 280 K HN 0.208 nan 8.250 nan 0.000 0.451 281 I N 1.538 122.154 120.570 0.078 0.000 2.252 281 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 281 I C 2.413 178.582 176.117 0.088 0.000 1.102 281 I CA 1.026 62.374 61.300 0.080 0.000 1.385 281 I CB -0.278 37.759 38.000 0.062 0.000 1.064 281 I HN 0.299 nan 8.210 nan 0.000 0.414 282 N N 1.257 120.034 118.700 0.127 0.000 2.270 282 N HA -0.146 4.593 4.740 -0.002 0.000 0.181 282 N C 1.930 177.483 175.510 0.071 0.000 1.016 282 N CA 1.264 54.381 53.050 0.111 0.000 0.870 282 N CB 0.173 38.768 38.487 0.180 0.000 0.979 282 N HN 0.322 nan 8.380 nan 0.000 0.431 283 A N 1.692 124.564 122.820 0.086 0.000 1.858 283 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 283 A C 2.382 179.997 177.584 0.052 0.000 1.190 283 A CA 1.255 53.331 52.037 0.066 0.000 0.617 283 A CB -0.642 18.405 19.000 0.078 0.000 0.827 283 A HN 0.317 nan 8.150 nan 0.000 0.443 284 M N -0.558 119.081 119.600 0.066 0.000 2.073 284 M HA -0.249 4.230 4.480 -0.002 0.000 0.258 284 M C 2.555 178.862 176.300 0.011 0.000 1.070 284 M CA 1.810 57.144 55.300 0.057 0.000 1.103 284 M CB -0.504 32.152 32.600 0.094 0.000 1.321 284 M HN 0.512 nan 8.290 nan 0.000 0.405 285 A N -0.286 122.540 122.820 0.011 0.000 1.933 285 A HA -0.235 4.083 4.320 -0.002 0.000 0.218 285 A C 1.939 179.510 177.584 -0.022 0.000 1.175 285 A CA 2.056 54.084 52.037 -0.014 0.000 0.628 285 A CB -0.858 18.138 19.000 -0.008 0.000 0.814 285 A HN 0.631 nan 8.150 nan 0.000 0.444 286 E N -0.105 120.088 120.200 -0.013 0.000 2.110 286 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 286 E C 1.893 178.482 176.600 -0.020 0.000 0.988 286 E CA 0.960 57.346 56.400 -0.023 0.000 0.804 286 E CB -0.242 29.445 29.700 -0.021 0.000 0.745 286 E HN 0.531 nan 8.360 nan 0.000 0.458 287 A N -0.212 122.602 122.820 -0.010 0.000 2.168 287 A HA -0.053 4.266 4.320 -0.002 0.000 0.215 287 A C 1.878 179.447 177.584 -0.024 0.000 1.152 287 A CA 0.710 52.741 52.037 -0.009 0.000 0.716 287 A CB -0.204 18.799 19.000 0.006 0.000 0.794 287 A HN 0.463 nan 8.150 nan 0.000 0.465 288 C N -1.164 118.114 119.300 -0.038 0.000 2.855 288 C HA 0.491 4.950 4.460 -0.002 0.000 0.279 288 C C 1.812 176.777 174.990 -0.042 0.000 1.270 288 C CA -0.098 58.890 59.018 -0.051 0.000 1.702 288 C CB -1.031 26.663 27.740 -0.077 0.000 1.949 288 C HN 0.986 nan 8.230 nan 0.000 0.618 289 G N 1.247 110.026 108.800 -0.036 0.000 2.160 289 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.251 289 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.251 289 G C -0.069 174.808 174.900 -0.039 0.000 1.008 289 G CA 0.466 45.546 45.100 -0.034 0.000 0.724 289 G HN 0.449 nan 8.290 nan 0.000 0.514 290 V N 0.466 120.354 119.914 -0.042 0.000 2.370 290 V HA 0.429 4.548 4.120 -0.002 0.000 0.283 290 V C 0.508 176.571 176.094 -0.052 0.000 1.023 290 V CA -0.726 61.547 62.300 -0.045 0.000 0.857 290 V CB 1.616 33.413 31.823 -0.043 0.000 0.985 290 V HN 0.415 nan 8.190 nan 0.000 0.443 291 E N 2.575 122.737 120.200 -0.063 0.000 2.313 291 E HA 0.455 4.803 4.350 -0.002 0.000 0.272 291 E C -0.922 175.622 176.600 -0.094 0.000 1.038 291 E CA -0.381 55.968 56.400 -0.085 0.000 0.863 291 E CB 1.363 31.005 29.700 -0.096 0.000 1.060 291 E HN 0.689 nan 8.360 nan 0.000 0.402 292 C N 2.439 121.669 119.300 -0.117 0.000 2.529 292 C HA 0.545 5.004 4.460 -0.002 0.000 0.329 292 C C -0.121 174.748 174.990 -0.202 0.000 1.194 292 C CA -0.746 58.202 59.018 -0.116 0.000 1.779 292 C CB 0.856 28.562 27.740 -0.056 0.000 2.322 292 C HN 0.760 nan 8.230 nan 0.000 0.500 293 M N 1.939 121.422 119.600 -0.196 0.000 2.404 293 M HA 0.699 5.177 4.480 -0.002 0.000 0.338 293 M C -1.408 174.777 176.300 -0.192 0.000 1.150 293 M CA -0.206 54.919 55.300 -0.291 0.000 1.016 293 M CB 1.190 33.636 32.600 -0.257 0.000 1.672 293 M HN 0.506 nan 8.290 nan 0.000 0.448 294 V N 4.435 124.216 119.914 -0.222 0.000 2.398 294 V HA 0.764 4.883 4.120 -0.002 0.000 0.286 294 V C 0.500 176.487 176.094 -0.178 0.000 1.026 294 V CA -0.310 61.979 62.300 -0.019 0.000 0.868 294 V CB 0.860 32.857 31.823 0.289 0.000 0.982 294 V HN 1.064 nan 8.190 nan 0.000 0.443 295 G N 2.984 111.768 108.800 -0.026 0.000 3.211 295 G HA2 0.868 4.827 3.960 -0.002 0.000 0.167 295 G HA3 0.868 4.827 3.960 -0.002 0.000 0.167 295 G C -0.380 174.620 174.900 0.167 0.000 1.212 295 G CA 0.150 45.232 45.100 -0.030 0.000 0.928 295 G HN 1.121 nan 8.290 nan 0.000 0.607 296 S N -1.995 113.750 115.700 0.074 0.000 2.643 296 S HA 0.558 5.027 4.470 -0.002 0.000 0.266 296 S C -0.657 173.927 174.600 -0.027 0.000 1.130 296 S CA -0.756 57.476 58.200 0.054 0.000 0.817 296 S CB 1.053 64.322 63.200 0.115 0.000 1.107 296 S HN 0.487 nan 8.310 nan 0.000 0.471 297 M N 0.987 120.559 119.600 -0.046 0.000 2.116 297 M HA 0.481 4.960 4.480 -0.002 0.000 0.235 297 M C 0.240 176.461 176.300 -0.131 0.000 1.193 297 M CA -0.828 54.428 55.300 -0.074 0.000 0.959 297 M CB -0.460 32.111 32.600 -0.049 0.000 1.313 297 M HN 0.666 nan 8.290 nan 0.000 0.530 298 I N 1.930 122.393 120.570 -0.179 0.000 2.471 298 I HA 0.071 4.240 4.170 -0.002 0.000 0.294 298 I C 0.086 176.135 176.117 -0.114 0.000 1.123 298 I CA 0.634 61.792 61.300 -0.236 0.000 1.336 298 I CB -1.475 36.359 38.000 -0.277 0.000 1.430 298 I HN 0.542 nan 8.210 nan 0.000 0.533 299 E N 3.129 123.274 120.200 -0.092 0.000 2.393 299 E HA 0.400 4.749 4.350 -0.002 0.000 0.273 299 E C -0.061 176.530 176.600 -0.016 0.000 0.918 299 E CA -0.761 55.618 56.400 -0.036 0.000 0.773 299 E CB 2.152 31.834 29.700 -0.031 0.000 1.275 299 E HN 0.583 nan 8.360 nan 0.000 0.451 300 T N -1.823 112.746 114.554 0.025 0.000 2.793 300 T HA 0.144 4.493 4.350 -0.002 0.000 0.299 300 T C 1.098 175.813 174.700 0.026 0.000 1.038 300 T CA -0.396 61.745 62.100 0.068 0.000 0.948 300 T CB 0.800 69.788 68.868 0.200 0.000 1.231 300 T HN 0.548 nan 8.240 nan 0.000 0.538 301 K N -0.686 119.754 120.400 0.066 0.000 2.280 301 K HA -0.073 4.246 4.320 -0.002 0.000 0.202 301 K C 1.978 178.489 176.600 -0.149 0.000 1.047 301 K CA 0.728 57.029 56.287 0.024 0.000 0.942 301 K CB -0.381 32.182 32.500 0.104 0.000 0.739 301 K HN 0.496 nan 8.250 nan 0.000 0.457 302 L N 0.532 121.566 121.223 -0.314 0.000 1.994 302 L HA -0.023 4.316 4.340 -0.002 0.000 0.208 302 L C 2.146 178.841 176.870 -0.292 0.000 1.071 302 L CA 2.422 56.953 54.840 -0.516 0.000 0.745 302 L CB -1.184 40.317 42.059 -0.930 0.000 0.892 302 L HN 0.211 nan 8.230 nan 0.000 0.431 303 G N -0.294 108.389 108.800 -0.195 0.000 2.422 303 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.218 303 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.218 303 G C 1.582 176.393 174.900 -0.148 0.000 1.140 303 G CA 0.816 45.838 45.100 -0.129 0.000 0.775 303 G HN 0.417 nan 8.290 nan 0.000 0.545 304 I N 1.151 121.620 120.570 -0.169 0.000 2.394 304 I HA -0.110 4.059 4.170 -0.002 0.000 0.251 304 I C 2.825 178.689 176.117 -0.423 0.000 1.136 304 I CA 1.242 62.364 61.300 -0.297 0.000 1.425 304 I CB -0.965 36.936 38.000 -0.166 0.000 1.079 304 I HN 0.119 nan 8.210 nan 0.000 0.425 305 T N 1.307 115.680 114.554 -0.302 0.000 2.674 305 T HA -0.144 4.205 4.350 -0.002 0.000 0.265 305 T C 2.075 176.589 174.700 -0.311 0.000 1.039 305 T CA 1.705 63.619 62.100 -0.309 0.000 1.150 305 T CB -0.227 68.457 68.868 -0.307 0.000 0.864 305 T HN 0.463 nan 8.240 nan 0.000 0.427 306 A N 1.322 123.991 122.820 -0.252 0.000 1.902 306 A HA 0.137 4.456 4.320 -0.002 0.000 0.217 306 A C 2.622 180.171 177.584 -0.058 0.000 1.181 306 A CA 1.906 53.847 52.037 -0.160 0.000 0.623 306 A CB -1.088 17.849 19.000 -0.106 0.000 0.818 306 A HN 0.512 nan 8.150 nan 0.000 0.443 307 A N -0.267 122.490 122.820 -0.105 0.000 1.902 307 A HA 0.170 4.489 4.320 -0.002 0.000 0.217 307 A C 2.462 180.066 177.584 0.034 0.000 1.181 307 A CA 2.072 54.119 52.037 0.016 0.000 0.623 307 A CB -0.875 18.118 19.000 -0.012 0.000 0.818 307 A HN 1.030 nan 8.150 nan 0.000 0.443 308 A N -1.467 121.147 122.820 -0.345 0.000 1.930 308 A HA -0.092 4.227 4.320 -0.002 0.000 0.215 308 A C 1.951 179.568 177.584 0.055 0.000 1.176 308 A CA 1.240 53.114 52.037 -0.273 0.000 0.632 308 A CB -0.892 17.797 19.000 -0.519 0.000 0.819 308 A HN 0.727 nan 8.150 nan 0.000 0.445 309 H N -2.412 116.631 119.070 -0.045 0.000 2.387 309 H HA -0.146 4.408 4.556 -0.002 0.000 0.299 309 H C 1.952 177.386 175.328 0.178 0.000 1.090 309 H CA 1.610 57.713 56.048 0.092 0.000 1.332 309 H CB -0.124 29.717 29.762 0.133 0.000 1.386 309 H HN 0.636 nan 8.280 nan 0.000 0.516 310 F N 1.597 121.651 119.950 0.173 0.000 2.113 310 F HA -0.081 4.445 4.527 -0.002 0.000 0.297 310 F C 2.500 178.405 175.800 0.176 0.000 1.103 310 F CA 1.101 59.175 58.000 0.123 0.000 1.248 310 F CB -0.537 38.489 39.000 0.043 0.000 0.999 310 F HN 0.020 nan 8.300 nan 0.000 0.475 311 A N 0.770 123.526 122.820 -0.106 0.000 1.902 311 A HA -0.022 4.297 4.320 -0.002 0.000 0.217 311 A C 2.424 180.058 177.584 0.082 0.000 1.181 311 A CA 1.786 53.806 52.037 -0.028 0.000 0.623 311 A CB -1.618 17.705 19.000 0.539 0.000 0.818 311 A HN 0.542 nan 8.150 nan 0.000 0.443 312 A N 0.296 123.153 122.820 0.063 0.000 2.019 312 A HA -0.065 4.254 4.320 -0.002 0.000 0.219 312 A C 2.419 180.081 177.584 0.131 0.000 1.164 312 A CA 2.148 54.190 52.037 0.008 0.000 0.644 312 A CB -0.827 18.041 19.000 -0.219 0.000 0.805 312 A HN 0.993 nan 8.150 nan 0.000 0.449 313 S N -0.928 114.841 115.700 0.116 0.000 2.461 313 S HA 0.052 4.521 4.470 -0.002 0.000 0.228 313 S C 0.698 175.363 174.600 0.110 0.000 1.005 313 S CA 0.310 58.610 58.200 0.167 0.000 0.942 313 S CB 0.014 63.305 63.200 0.151 0.000 0.776 313 S HN 0.356 nan 8.310 nan 0.000 0.514 314 K N 1.062 121.448 120.400 -0.025 0.000 2.259 314 K HA 0.385 4.704 4.320 -0.002 0.000 0.252 314 K C 0.472 176.912 176.600 -0.268 0.000 0.936 314 K CA -0.638 55.578 56.287 -0.119 0.000 0.810 314 K CB 1.873 34.258 32.500 -0.192 0.000 1.143 314 K HN 0.101 nan 8.250 nan 0.000 0.427 315 R N 1.406 121.603 120.500 -0.505 0.000 2.092 315 R HA -0.129 4.210 4.340 -0.002 0.000 0.231 315 R C 1.267 177.299 176.300 -0.445 0.000 1.119 315 R CA 1.785 57.321 56.100 -0.940 0.000 0.970 315 R CB 0.031 29.842 30.300 -0.816 0.000 0.864 315 R HN 0.551 nan 8.270 nan 0.000 0.440 316 N N -0.093 118.444 118.700 -0.271 0.000 2.515 316 N HA 0.028 4.767 4.740 -0.002 0.000 0.185 316 N C -0.455 174.949 175.510 -0.176 0.000 1.109 316 N CA 0.276 53.218 53.050 -0.179 0.000 0.903 316 N CB 0.193 38.609 38.487 -0.118 0.000 0.969 316 N HN 0.158 nan 8.380 nan 0.000 0.450 317 I N 0.638 121.087 120.570 -0.200 0.000 2.301 317 I HA 0.113 4.282 4.170 -0.002 0.000 0.292 317 I C 0.792 176.727 176.117 -0.303 0.000 1.046 317 I CA -0.180 60.967 61.300 -0.254 0.000 1.282 317 I CB 1.363 39.215 38.000 -0.246 0.000 1.409 317 I HN 0.114 nan 8.210 nan 0.000 0.484 318 T N 2.090 116.392 114.554 -0.421 0.000 3.040 318 T HA 0.360 4.708 4.350 -0.002 0.000 0.266 318 T C 0.699 175.036 174.700 -0.604 0.000 1.005 318 T CA -0.300 61.596 62.100 -0.339 0.000 0.906 318 T CB 0.266 69.042 68.868 -0.154 0.000 1.082 318 T HN 0.403 nan 8.240 nan 0.000 0.531 319 R N 0.044 119.931 120.500 -1.022 0.000 2.744 319 R HA 0.717 5.056 4.340 -0.002 0.000 0.279 319 R C -1.895 173.662 176.300 -1.238 0.000 0.977 319 R CA -0.774 54.824 56.100 -0.836 0.000 0.906 319 R CB 1.854 31.914 30.300 -0.400 0.000 1.197 319 R HN 0.207 nan 8.270 nan 0.000 0.463 320 F N 0.110 119.909 119.950 -0.252 0.000 2.588 320 F HA 0.221 4.747 4.527 -0.002 0.000 0.314 320 F C -0.448 175.022 175.800 -0.551 0.000 1.134 320 F CA -0.916 56.770 58.000 -0.525 0.000 0.961 320 F CB 2.106 40.875 39.000 -0.386 0.000 1.239 320 F HN 0.383 nan 8.300 nan 0.000 0.448 321 D N 2.999 122.987 120.400 -0.687 0.000 2.513 321 D HA 0.337 4.976 4.640 -0.002 0.000 0.295 321 D C -1.049 175.080 176.300 -0.285 0.000 1.202 321 D CA -0.020 53.752 54.000 -0.379 0.000 0.849 321 D CB -0.039 40.603 40.800 -0.264 0.000 1.116 321 D HN 0.438 nan 8.370 nan 0.000 0.502 322 F N 1.061 121.048 119.950 0.060 0.000 2.893 322 F HA 0.191 4.717 4.527 -0.002 0.000 0.340 322 F C 0.923 176.777 175.800 0.090 0.000 1.300 322 F CA -0.683 57.364 58.000 0.078 0.000 1.227 322 F CB 0.708 39.779 39.000 0.118 0.000 1.044 322 F HN 0.104 nan 8.300 nan 0.000 0.512 323 D N -0.007 120.419 120.400 0.044 0.000 2.305 323 D HA -0.047 4.592 4.640 -0.002 0.000 0.206 323 D C 2.024 178.188 176.300 -0.226 0.000 0.974 323 D CA 0.681 54.578 54.000 -0.172 0.000 0.871 323 D CB -0.266 40.128 40.800 -0.678 0.000 0.947 323 D HN 0.213 nan 8.370 nan 0.000 0.516 324 A N 1.980 124.691 122.820 -0.180 0.000 1.896 324 A HA -0.176 4.143 4.320 -0.002 0.000 0.220 324 A C 0.061 177.558 177.584 -0.144 0.000 1.206 324 A CA 2.060 53.959 52.037 -0.229 0.000 0.647 324 A CB -1.786 17.107 19.000 -0.179 0.000 0.828 324 A HN 0.279 nan 8.150 nan 0.000 0.455 325 P HA -0.102 nan 4.420 nan 0.000 0.218 325 P C 1.199 178.449 177.300 -0.085 0.000 1.148 325 P CA 0.855 63.933 63.100 -0.035 0.000 0.822 325 P CB -0.189 31.535 31.700 0.040 0.000 0.784 326 L N -2.219 118.931 121.223 -0.122 0.000 2.465 326 L HA 0.015 4.354 4.340 -0.002 0.000 0.224 326 L C 2.134 179.045 176.870 0.068 0.000 1.145 326 L CA 0.925 55.734 54.840 -0.051 0.000 0.834 326 L CB -0.736 41.366 42.059 0.072 0.000 0.944 326 L HN 0.024 nan 8.230 nan 0.000 0.451 327 M N -0.724 118.873 119.600 -0.006 0.000 2.509 327 M HA 0.116 4.595 4.480 -0.002 0.000 0.250 327 M C 0.485 176.799 176.300 0.022 0.000 1.132 327 M CA 0.424 55.734 55.300 0.018 0.000 1.080 327 M CB 0.305 32.833 32.600 -0.119 0.000 1.408 327 M HN 0.107 nan 8.290 nan 0.000 0.484 328 L N 0.039 121.263 121.223 0.001 0.000 2.421 328 L HA 0.187 4.526 4.340 -0.002 0.000 0.263 328 L C 1.388 178.275 176.870 0.028 0.000 1.122 328 L CA -0.249 54.599 54.840 0.013 0.000 0.804 328 L CB 0.589 42.651 42.059 0.004 0.000 1.150 328 L HN 0.042 nan 8.230 nan 0.000 0.457 329 K N -0.081 120.338 120.400 0.032 0.000 2.103 329 K HA -0.010 4.309 4.320 -0.002 0.000 0.204 329 K C 0.135 176.746 176.600 0.019 0.000 1.052 329 K CA 0.940 57.246 56.287 0.032 0.000 0.945 329 K CB 0.286 32.806 32.500 0.034 0.000 0.722 329 K HN 0.732 nan 8.250 nan 0.000 0.443 330 T N -0.155 114.406 114.554 0.013 0.000 2.916 330 T HA 0.123 4.472 4.350 -0.002 0.000 0.292 330 T C -1.476 173.228 174.700 0.006 0.000 1.055 330 T CA -0.884 61.218 62.100 0.004 0.000 1.009 330 T CB 1.745 70.609 68.868 -0.006 0.000 1.118 330 T HN -0.039 nan 8.240 nan 0.000 0.497 331 D N 1.908 122.311 120.400 0.005 0.000 2.428 331 D HA 0.265 4.904 4.640 -0.002 0.000 0.221 331 D C 1.160 177.457 176.300 -0.005 0.000 1.123 331 D CA -0.785 53.228 54.000 0.023 0.000 0.869 331 D CB 0.662 41.481 40.800 0.032 0.000 1.032 331 D HN 0.330 nan 8.370 nan 0.000 0.506 332 V N 1.224 121.128 119.914 -0.016 0.000 3.623 332 V HA 0.344 4.463 4.120 -0.002 0.000 0.271 332 V C 0.203 176.027 176.094 -0.450 0.000 1.248 332 V CA 0.087 62.272 62.300 -0.191 0.000 1.156 332 V CB -1.431 30.262 31.823 -0.217 0.000 0.870 332 V HN 0.215 nan 8.190 nan 0.000 0.453 333 F N 1.147 121.057 119.950 -0.067 0.000 2.551 333 F HA 0.606 5.132 4.527 -0.002 0.000 0.316 333 F C 0.031 175.760 175.800 -0.118 0.000 1.089 333 F CA -0.966 56.955 58.000 -0.131 0.000 0.915 333 F CB 1.759 40.649 39.000 -0.182 0.000 1.186 333 F HN -0.034 nan 8.300 nan 0.000 0.456 334 N N 1.529 120.244 118.700 0.025 0.000 2.419 334 N HA 0.668 5.407 4.740 -0.002 0.000 0.277 334 N C -0.005 175.484 175.510 -0.036 0.000 1.006 334 N CA 0.691 53.735 53.050 -0.010 0.000 0.923 334 N CB 1.330 39.798 38.487 -0.032 0.000 1.140 334 N HN 0.960 nan 8.380 nan 0.000 0.488 335 G N 1.605 110.390 108.800 -0.025 0.000 2.451 335 G HA2 0.389 4.348 3.960 -0.002 0.000 0.208 335 G HA3 0.389 4.348 3.960 -0.002 0.000 0.208 335 G C 0.304 175.171 174.900 -0.055 0.000 1.248 335 G CA -0.140 44.932 45.100 -0.046 0.000 0.989 335 G HN 1.697 nan 8.290 nan 0.000 0.559 336 G N -1.095 107.654 108.800 -0.085 0.000 2.598 336 G HA2 0.280 4.239 3.960 -0.002 0.000 0.244 336 G HA3 0.280 4.239 3.960 -0.002 0.000 0.244 336 G C 0.507 175.371 174.900 -0.059 0.000 1.302 336 G CA 1.237 46.273 45.100 -0.105 0.000 0.903 336 G HN 2.553 nan 8.290 nan 0.000 0.575 337 I N -0.649 119.865 120.570 -0.093 0.000 2.882 337 I HA 0.635 4.804 4.170 -0.002 0.000 0.286 337 I C 0.987 177.033 176.117 -0.118 0.000 1.139 337 I CA 0.288 61.510 61.300 -0.129 0.000 1.379 337 I CB 0.978 38.835 38.000 -0.239 0.000 1.410 337 I HN 1.092 nan 8.210 nan 0.000 0.594 338 T N 1.403 115.870 114.554 -0.146 0.000 2.855 338 T HA 0.605 4.954 4.350 -0.002 0.000 0.281 338 T C -0.894 173.729 174.700 -0.129 0.000 1.007 338 T CA -0.520 61.542 62.100 -0.064 0.000 1.009 338 T CB 0.805 69.651 68.868 -0.037 0.000 0.983 338 T HN 0.486 nan 8.240 nan 0.000 0.455 339 Y N 0.959 121.256 120.300 -0.004 0.000 2.352 339 Y HA 0.581 5.130 4.550 -0.002 0.000 0.339 339 Y C 0.677 176.572 175.900 -0.009 0.000 0.992 339 Y CA -0.643 57.462 58.100 0.009 0.000 1.100 339 Y CB 2.258 40.741 38.460 0.039 0.000 1.192 339 Y HN 0.786 nan 8.280 nan 0.000 0.458 340 S N 3.115 118.890 115.700 0.125 0.000 2.539 340 S HA 0.547 5.015 4.470 -0.002 0.000 0.235 340 S C 0.524 175.137 174.600 0.022 0.000 1.326 340 S CA 0.137 58.367 58.200 0.051 0.000 1.183 340 S CB -0.432 62.773 63.200 0.008 0.000 1.073 340 S HN 1.206 nan 8.310 nan 0.000 0.480 341 G N 4.124 112.919 108.800 -0.007 0.000 2.646 341 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.324 341 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.324 341 G C 1.165 175.995 174.900 -0.117 0.000 1.195 341 G CA 1.091 46.117 45.100 -0.123 0.000 0.976 341 G HN 1.821 nan 8.290 nan 0.000 0.546 342 S N -0.024 115.578 115.700 -0.163 0.000 2.577 342 S HA 0.451 4.920 4.470 -0.002 0.000 0.219 342 S C 0.636 175.327 174.600 0.152 0.000 0.962 342 S CA 1.169 59.364 58.200 -0.009 0.000 0.921 342 S CB 0.144 63.317 63.200 -0.046 0.000 0.789 342 S HN 1.051 nan 8.310 nan 0.000 0.497 343 T N 2.513 117.115 114.554 0.080 0.000 2.770 343 T HA 0.573 4.922 4.350 -0.002 0.000 0.283 343 T C -0.460 174.214 174.700 -0.043 0.000 0.988 343 T CA -0.433 61.676 62.100 0.015 0.000 0.957 343 T CB 1.240 70.096 68.868 -0.020 0.000 0.930 343 T HN 0.233 nan 8.240 nan 0.000 0.443 344 I N 2.537 123.028 120.570 -0.131 0.000 2.359 344 I HA 0.366 4.535 4.170 -0.002 0.000 0.294 344 I C 0.277 176.249 176.117 -0.242 0.000 0.987 344 I CA -0.242 60.891 61.300 -0.279 0.000 1.225 344 I CB 1.430 39.237 38.000 -0.323 0.000 1.366 344 I HN 0.553 nan 8.210 nan 0.000 0.466 345 S N 6.747 122.307 115.700 -0.234 0.000 2.503 345 S HA 0.568 5.037 4.470 -0.002 0.000 0.301 345 S C -0.407 174.050 174.600 -0.238 0.000 1.087 345 S CA -0.823 57.248 58.200 -0.216 0.000 1.042 345 S CB 1.624 64.737 63.200 -0.145 0.000 1.043 345 S HN 0.356 nan 8.310 nan 0.000 0.489 346 M N 3.479 122.885 119.600 -0.323 0.000 2.077 346 M HA 0.355 4.834 4.480 -0.002 0.000 0.348 346 M C -2.457 173.743 176.300 -0.167 0.000 1.252 346 M CA -2.708 52.356 55.300 -0.392 0.000 1.096 346 M CB -0.564 31.410 32.600 -1.042 0.000 1.568 346 M HN 0.242 nan 8.290 nan 0.000 0.456 347 P HA 0.150 nan 4.420 nan 0.000 0.271 347 P C 1.010 178.364 177.300 0.089 0.000 1.238 347 P CA -0.003 63.114 63.100 0.027 0.000 0.794 347 P CB 0.544 32.275 31.700 0.050 0.000 0.959 348 G N -0.088 108.748 108.800 0.060 0.000 2.683 348 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.213 348 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.213 348 G C 0.521 175.443 174.900 0.037 0.000 1.142 348 G CA 0.032 45.162 45.100 0.051 0.000 0.793 348 G HN 0.412 nan 8.290 nan 0.000 0.534 349 K N 1.459 121.887 120.400 0.047 0.000 2.485 349 K HA 0.158 4.477 4.320 -0.002 0.000 0.277 349 K C -2.312 174.321 176.600 0.054 0.000 0.990 349 K CA -1.247 55.064 56.287 0.040 0.000 0.994 349 K CB 0.576 33.099 32.500 0.040 0.000 0.906 349 K HN -0.024 nan 8.250 nan 0.000 0.488 350 P HA 0.059 nan 4.420 nan 0.000 0.268 350 P C 0.162 177.494 177.300 0.054 0.000 1.205 350 P CA 0.360 63.468 63.100 0.014 0.000 0.771 350 P CB 0.946 32.633 31.700 -0.023 0.000 0.858 351 G N 1.735 110.577 108.800 0.070 0.000 2.509 351 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.259 351 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.259 351 G C 0.579 175.564 174.900 0.142 0.000 1.169 351 G CA 0.068 45.230 45.100 0.103 0.000 0.953 351 G HN 0.470 nan 8.290 nan 0.000 0.563 352 L N 2.118 123.349 121.223 0.013 0.000 2.509 352 L HA 0.373 4.712 4.340 -0.002 0.000 0.222 352 L C 2.399 179.204 176.870 -0.107 0.000 1.123 352 L CA 1.025 55.736 54.840 -0.216 0.000 0.856 352 L CB -0.387 41.547 42.059 -0.207 0.000 0.985 352 L HN 2.063 nan 8.230 nan 0.000 0.456 353 G N 0.900 109.702 108.800 0.003 0.000 2.168 353 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.257 353 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.257 353 G C 0.330 175.185 174.900 -0.075 0.000 0.997 353 G CA -0.206 44.895 45.100 0.002 0.000 0.708 353 G HN 0.208 nan 8.290 nan 0.000 0.520 354 I N 0.569 121.043 120.570 -0.159 0.000 2.452 354 I HA 0.226 4.394 4.170 -0.002 0.000 0.287 354 I C 1.819 177.764 176.117 -0.286 0.000 1.079 354 I CA -0.166 60.922 61.300 -0.353 0.000 1.387 354 I CB 0.743 38.303 38.000 -0.733 0.000 1.404 354 I HN 0.020 nan 8.210 nan 0.000 0.522 355 I N 5.249 125.700 120.570 -0.198 0.000 2.270 355 I HA 0.102 4.271 4.170 -0.002 0.000 0.239 355 I C 1.340 177.422 176.117 -0.057 0.000 1.080 355 I CA 0.943 62.205 61.300 -0.062 0.000 1.383 355 I CB -0.037 37.948 38.000 -0.026 0.000 1.097 355 I HN 0.750 nan 8.210 nan 0.000 0.420 356 G N -1.135 107.557 108.800 -0.180 0.000 2.570 356 G HA2 0.658 4.617 3.960 -0.002 0.000 0.310 356 G HA3 0.658 4.617 3.960 -0.002 0.000 0.310 356 G C -1.502 173.283 174.900 -0.192 0.000 1.266 356 G CA -0.066 44.953 45.100 -0.135 0.000 0.825 356 G HN 0.297 nan 8.290 nan 0.000 0.483 357 A N -0.883 121.867 122.820 -0.117 0.000 2.267 357 A HA 0.864 5.183 4.320 -0.002 0.000 0.271 357 A C 0.814 178.269 177.584 -0.215 0.000 1.131 357 A CA 0.733 52.577 52.037 -0.322 0.000 0.818 357 A CB 0.165 19.035 19.000 -0.216 0.000 1.118 357 A HN 2.189 nan 8.150 nan 0.000 0.501 358 A N -0.973 121.698 122.820 -0.248 0.000 2.269 358 A HA 0.677 4.996 4.320 -0.002 0.000 0.319 358 A C -0.228 177.301 177.584 -0.091 0.000 1.110 358 A CA -0.487 51.467 52.037 -0.138 0.000 0.847 358 A CB 0.166 19.088 19.000 -0.131 0.000 1.161 358 A HN 0.744 nan 8.150 nan 0.000 0.497 359 L N 0.000 121.189 121.223 -0.056 0.000 2.949 359 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 359 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 359 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502