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_B 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 GLGIIGAA 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 0.000 176.382 176.300 0.137 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 K N 1.587 122.094 120.400 0.178 0.000 2.270 2 K HA 0.812 5.132 4.320 0.000 0.000 0.255 2 K C -1.543 175.183 176.600 0.208 0.000 0.936 2 K CA -0.756 55.633 56.287 0.169 0.000 0.809 2 K CB 1.586 34.139 32.500 0.088 0.000 1.131 2 K HN 0.576 nan 8.250 nan 0.000 0.427 3 I N 6.223 126.857 120.570 0.106 0.000 2.471 3 I HA 0.042 4.212 4.170 0.000 0.000 0.286 3 I C 1.095 177.149 176.117 -0.105 0.000 1.079 3 I CA 0.225 61.442 61.300 -0.138 0.000 1.398 3 I CB 0.494 38.402 38.000 -0.153 0.000 1.403 3 I HN 0.656 nan 8.210 nan 0.000 0.530 4 I N 2.721 123.202 120.570 -0.147 0.000 4.327 4 I HA 0.431 4.601 4.170 0.000 0.000 0.331 4 I C 0.459 176.512 176.117 -0.107 0.000 1.348 4 I CA -0.165 61.081 61.300 -0.090 0.000 1.152 4 I CB 0.411 38.383 38.000 -0.047 0.000 1.151 4 I HN 0.498 nan 8.210 nan 0.000 0.410 5 R N 1.436 121.838 120.500 -0.163 0.000 2.579 5 R HA 0.649 4.989 4.340 0.000 0.000 0.260 5 R C -2.086 174.104 176.300 -0.184 0.000 1.103 5 R CA -0.542 55.474 56.100 -0.140 0.000 0.942 5 R CB 2.053 32.284 30.300 -0.115 0.000 1.251 5 R HN 0.213 nan 8.270 nan 0.000 0.450 6 I N 3.420 123.904 120.570 -0.144 0.000 2.468 6 I HA 0.316 4.486 4.170 0.000 0.000 0.284 6 I C -0.614 175.434 176.117 -0.115 0.000 1.038 6 I CA -0.563 60.633 61.300 -0.173 0.000 1.083 6 I CB 2.091 39.971 38.000 -0.201 0.000 1.223 6 I HN 0.544 nan 8.210 nan 0.000 0.443 7 E N 3.748 123.880 120.200 -0.112 0.000 2.235 7 E HA 0.669 5.019 4.350 0.000 0.000 0.265 7 E C -0.649 175.932 176.600 -0.033 0.000 0.940 7 E CA -0.744 55.644 56.400 -0.020 0.000 0.819 7 E CB 2.472 32.145 29.700 -0.046 0.000 1.206 7 E HN 0.594 nan 8.360 nan 0.000 0.409 8 T N -1.655 112.951 114.554 0.085 0.000 2.906 8 T HA 0.718 5.068 4.350 0.000 0.000 0.295 8 T C -0.308 174.445 174.700 0.087 0.000 1.075 8 T CA -0.824 61.324 62.100 0.079 0.000 1.005 8 T CB 1.601 70.542 68.868 0.123 0.000 1.136 8 T HN 0.504 nan 8.240 nan 0.000 0.498 9 S N 0.861 116.611 115.700 0.083 0.000 2.819 9 S HA 0.813 5.284 4.470 0.000 0.000 0.299 9 S C -1.394 173.258 174.600 0.087 0.000 1.192 9 S CA -1.268 56.979 58.200 0.078 0.000 0.847 9 S CB 1.550 64.793 63.200 0.071 0.000 1.224 9 S HN 0.907 nan 8.310 nan 0.000 0.537 10 R N 0.152 120.697 120.500 0.074 0.000 2.621 10 R HA 0.642 4.982 4.340 0.000 0.000 0.284 10 R C -1.354 174.985 176.300 0.065 0.000 0.998 10 R CA -0.611 55.533 56.100 0.073 0.000 0.895 10 R CB 1.748 32.083 30.300 0.057 0.000 1.195 10 R HN 0.777 nan 8.270 nan 0.000 0.450 11 I N -0.871 119.744 120.570 0.075 0.000 2.603 11 I HA 0.877 5.047 4.170 0.000 0.000 0.300 11 I C -0.855 175.295 176.117 0.054 0.000 1.017 11 I CA -0.588 60.746 61.300 0.057 0.000 1.098 11 I CB 2.396 40.437 38.000 0.067 0.000 1.279 11 I HN 0.610 nan 8.210 nan 0.000 0.437 12 A N 4.950 127.794 122.820 0.040 0.000 2.398 12 A HA 0.876 5.196 4.320 0.000 0.000 0.301 12 A C -1.321 176.284 177.584 0.035 0.000 1.041 12 A CA -0.612 51.450 52.037 0.041 0.000 0.711 12 A CB 1.732 20.755 19.000 0.039 0.000 1.240 12 A HN 0.800 nan 8.150 nan 0.000 0.420 13 V N 4.514 124.452 119.914 0.040 0.000 2.577 13 V HA 0.419 4.539 4.120 0.000 0.000 0.294 13 V C -2.573 173.547 176.094 0.044 0.000 1.052 13 V CA -1.184 61.138 62.300 0.036 0.000 0.891 13 V CB 2.210 34.053 31.823 0.033 0.000 1.017 13 V HN 0.854 nan 8.190 nan 0.000 0.436 14 P HA 0.277 nan 4.420 nan 0.000 0.275 14 P C -0.668 176.672 177.300 0.067 0.000 1.228 14 P CA -0.350 62.791 63.100 0.067 0.000 0.786 14 P CB 1.196 32.934 31.700 0.064 0.000 0.927 15 L N 2.093 123.367 121.223 0.085 0.000 2.417 15 L HA 0.150 4.490 4.340 0.000 0.000 0.268 15 L C 2.091 179.020 176.870 0.098 0.000 1.158 15 L CA 0.779 55.666 54.840 0.080 0.000 0.819 15 L CB -0.485 41.624 42.059 0.084 0.000 1.112 15 L HN 0.408 nan 8.230 nan 0.000 0.458 16 T N 0.721 115.334 114.554 0.098 0.000 2.674 16 T HA -0.104 4.246 4.350 0.000 0.000 0.265 16 T C 0.657 175.439 174.700 0.137 0.000 1.039 16 T CA 1.353 63.520 62.100 0.113 0.000 1.150 16 T CB -0.032 68.911 68.868 0.125 0.000 0.864 16 T HN 0.381 nan 8.240 nan 0.000 0.427 17 K N 1.172 121.673 120.400 0.167 0.000 2.316 17 K HA 0.411 4.731 4.320 0.000 0.000 0.251 17 K C -2.988 173.708 176.600 0.161 0.000 0.934 17 K CA -2.496 53.898 56.287 0.178 0.000 0.802 17 K CB 1.822 34.465 32.500 0.239 0.000 1.171 17 K HN -0.127 nan 8.250 nan 0.000 0.426 18 P HA -0.044 nan 4.420 nan 0.000 0.265 18 P C -1.151 176.187 177.300 0.064 0.000 1.193 18 P CA 0.002 63.126 63.100 0.041 0.000 0.765 18 P CB 0.190 31.869 31.700 -0.036 0.000 0.823 19 F N 4.292 124.170 119.950 -0.119 0.000 2.396 19 F HA 0.384 4.911 4.527 0.000 0.000 0.343 19 F C 0.200 175.918 175.800 -0.137 0.000 1.104 19 F CA -0.146 57.787 58.000 -0.111 0.000 1.161 19 F CB 0.842 39.771 39.000 -0.118 0.000 1.146 19 F HN 0.127 nan 8.300 nan 0.000 0.522 20 K N 4.909 124.851 120.400 -0.763 0.000 2.565 20 K HA 0.376 4.696 4.320 0.000 0.000 0.249 20 K C -0.780 175.444 176.600 -0.626 0.000 0.958 20 K CA -0.767 55.194 56.287 -0.544 0.000 0.806 20 K CB 2.021 34.352 32.500 -0.282 0.000 1.194 20 K HN 0.750 nan 8.250 nan 0.000 0.434 21 T N -2.157 112.110 114.554 -0.478 0.000 2.807 21 T HA 0.508 4.859 4.350 0.000 0.000 0.277 21 T C 1.180 175.760 174.700 -0.201 0.000 1.006 21 T CA -0.342 61.553 62.100 -0.341 0.000 1.006 21 T CB 1.571 70.265 68.868 -0.290 0.000 1.274 21 T HN 0.394 nan 8.240 nan 0.000 0.569 22 A N -0.170 122.549 122.820 -0.168 0.000 2.019 22 A HA 0.157 4.477 4.320 0.000 0.000 0.219 22 A C 2.171 179.702 177.584 -0.088 0.000 1.164 22 A CA 1.140 53.103 52.037 -0.124 0.000 0.644 22 A CB -1.080 17.831 19.000 -0.148 0.000 0.805 22 A HN 0.747 nan 8.150 nan 0.000 0.449 23 L N -1.419 119.752 121.223 -0.087 0.000 2.253 23 L HA 0.140 4.480 4.340 0.000 0.000 0.205 23 L C 1.394 178.240 176.870 -0.041 0.000 1.078 23 L CA 0.613 55.423 54.840 -0.050 0.000 0.805 23 L CB -0.145 41.893 42.059 -0.036 0.000 0.963 23 L HN 0.564 nan 8.230 nan 0.000 0.459 24 R N -1.497 118.965 120.500 -0.064 0.000 2.766 24 R HA 0.550 4.890 4.340 0.000 0.000 0.270 24 R C -1.402 174.836 176.300 -0.104 0.000 1.035 24 R CA -0.716 55.354 56.100 -0.049 0.000 0.911 24 R CB 1.562 31.860 30.300 -0.002 0.000 1.243 24 R HN -0.334 nan 8.270 nan 0.000 0.460 25 T N 0.948 115.443 114.554 -0.099 0.000 2.879 25 T HA 0.438 4.789 4.350 0.000 0.000 0.290 25 T C -1.186 173.386 174.700 -0.213 0.000 0.993 25 T CA -0.595 61.384 62.100 -0.203 0.000 0.975 25 T CB 1.794 70.505 68.868 -0.261 0.000 0.981 25 T HN 0.339 nan 8.240 nan 0.000 0.439 26 V N 4.196 123.999 119.914 -0.186 0.000 2.409 26 V HA 0.333 4.453 4.120 0.000 0.000 0.291 26 V C -0.432 175.538 176.094 -0.207 0.000 1.020 26 V CA -0.572 61.670 62.300 -0.097 0.000 0.848 26 V CB 1.235 33.105 31.823 0.078 0.000 0.990 26 V HN 0.968 nan 8.190 nan 0.000 0.430 27 Y N 2.062 122.408 120.300 0.076 0.000 2.503 27 Y HA 0.233 4.784 4.550 0.000 0.000 0.277 27 Y C 1.391 177.323 175.900 0.054 0.000 1.102 27 Y CA 0.627 58.766 58.100 0.064 0.000 1.261 27 Y CB 0.868 39.357 38.460 0.049 0.000 1.096 27 Y HN 0.635 nan 8.280 nan 0.000 0.546 28 T N -0.409 114.254 114.554 0.182 0.000 2.956 28 T HA 0.733 5.083 4.350 0.000 0.000 0.312 28 T C -1.412 173.331 174.700 0.073 0.000 1.151 28 T CA -0.823 61.345 62.100 0.114 0.000 1.024 28 T CB 1.351 70.284 68.868 0.109 0.000 1.140 28 T HN 0.080 nan 8.240 nan 0.000 0.473 29 A N 3.828 126.676 122.820 0.047 0.000 2.316 29 A HA 0.624 4.945 4.320 0.000 0.000 0.311 29 A C 0.175 177.784 177.584 0.042 0.000 1.339 29 A CA -0.539 51.515 52.037 0.027 0.000 0.960 29 A CB -0.101 18.902 19.000 0.005 0.000 1.152 29 A HN 0.860 nan 8.150 nan 0.000 0.547 30 E N 1.190 121.417 120.200 0.045 0.000 2.248 30 E HA 0.669 5.019 4.350 0.000 0.000 0.272 30 E C -0.693 175.939 176.600 0.054 0.000 1.008 30 E CA -0.539 55.892 56.400 0.052 0.000 0.856 30 E CB 1.645 31.376 29.700 0.052 0.000 1.120 30 E HN 0.464 nan 8.360 nan 0.000 0.397 31 S N 0.549 116.289 115.700 0.068 0.000 2.535 31 S HA 0.224 4.694 4.470 0.000 0.000 0.272 31 S C -1.063 173.591 174.600 0.090 0.000 1.149 31 S CA -0.756 57.490 58.200 0.077 0.000 0.888 31 S CB 1.609 64.865 63.200 0.094 0.000 1.110 31 S HN 0.255 nan 8.310 nan 0.000 0.463 32 V N 3.773 123.736 119.914 0.082 0.000 2.530 32 V HA 0.413 4.534 4.120 0.000 0.000 0.282 32 V C -0.478 175.684 176.094 0.114 0.000 1.048 32 V CA -0.248 62.106 62.300 0.089 0.000 0.997 32 V CB 0.691 32.555 31.823 0.069 0.000 0.987 32 V HN 0.644 nan 8.190 nan 0.000 0.477 33 I N 5.290 125.948 120.570 0.147 0.000 2.460 33 I HA 0.487 4.658 4.170 0.000 0.000 0.298 33 I C -0.091 176.101 176.117 0.125 0.000 0.989 33 I CA -0.200 61.226 61.300 0.211 0.000 1.173 33 I CB 1.970 40.195 38.000 0.376 0.000 1.338 33 I HN 0.280 nan 8.210 nan 0.000 0.456 34 V N 6.596 126.565 119.914 0.092 0.000 2.487 34 V HA 0.552 4.672 4.120 0.000 0.000 0.298 34 V C -0.204 175.808 176.094 -0.138 0.000 1.028 34 V CA -0.814 61.469 62.300 -0.028 0.000 0.860 34 V CB 1.875 33.677 31.823 -0.035 0.000 0.991 34 V HN 0.556 nan 8.190 nan 0.000 0.427 35 R N 4.568 124.910 120.500 -0.263 0.000 2.371 35 R HA 0.593 4.933 4.340 0.000 0.000 0.312 35 R C -0.976 175.121 176.300 -0.339 0.000 0.980 35 R CA -0.439 55.374 56.100 -0.479 0.000 0.867 35 R CB 1.646 31.575 30.300 -0.617 0.000 1.163 35 R HN 0.633 nan 8.270 nan 0.000 0.492 36 I N 3.050 123.431 120.570 -0.315 0.000 2.312 36 I HA 0.146 4.317 4.170 0.000 0.000 0.291 36 I C 0.108 175.969 176.117 -0.426 0.000 1.031 36 I CA -0.047 61.028 61.300 -0.374 0.000 1.293 36 I CB 1.516 39.280 38.000 -0.394 0.000 1.403 36 I HN 0.437 nan 8.210 nan 0.000 0.484 37 T N 5.778 120.104 114.554 -0.379 0.000 2.799 37 T HA 0.435 4.785 4.350 0.000 0.000 0.286 37 T C -0.408 174.101 174.700 -0.319 0.000 0.973 37 T CA -0.224 61.731 62.100 -0.242 0.000 1.035 37 T CB 0.623 69.402 68.868 -0.148 0.000 0.932 37 T HN 0.183 nan 8.240 nan 0.000 0.469 38 Y N 1.319 121.598 120.300 -0.034 0.000 2.565 38 Y HA 0.275 4.825 4.550 0.000 0.000 0.325 38 Y C 1.712 177.607 175.900 -0.010 0.000 1.221 38 Y CA -0.963 57.128 58.100 -0.016 0.000 1.316 38 Y CB 0.698 39.156 38.460 -0.003 0.000 1.404 38 Y HN 0.637 nan 8.280 nan 0.000 0.527 39 D N -1.632 118.874 120.400 0.176 0.000 2.340 39 D HA -0.072 4.569 4.640 0.000 0.000 0.220 39 D C 1.018 177.365 176.300 0.078 0.000 1.039 39 D CA 0.792 54.846 54.000 0.090 0.000 0.866 39 D CB -0.348 40.494 40.800 0.070 0.000 0.913 39 D HN 0.418 nan 8.370 nan 0.000 0.523 40 S N -1.467 114.292 115.700 0.098 0.000 2.535 40 S HA 0.370 4.840 4.470 0.000 0.000 0.214 40 S C 1.843 176.481 174.600 0.063 0.000 0.980 40 S CA 0.295 58.532 58.200 0.062 0.000 0.907 40 S CB 0.010 63.234 63.200 0.041 0.000 0.790 40 S HN 0.458 nan 8.310 nan 0.000 0.510 41 G N 0.986 109.834 108.800 0.081 0.000 2.176 41 G HA2 -0.137 3.823 3.960 0.000 0.000 0.253 41 G HA3 -0.137 3.823 3.960 0.000 0.000 0.253 41 G C 0.278 175.236 174.900 0.095 0.000 0.979 41 G CA -0.102 45.040 45.100 0.071 0.000 0.641 41 G HN 1.306 nan 8.290 nan 0.000 0.530 42 A N -0.053 122.844 122.820 0.128 0.000 2.440 42 A HA 0.641 4.962 4.320 0.000 0.000 0.251 42 A C 0.450 178.177 177.584 0.238 0.000 1.089 42 A CA 0.473 52.599 52.037 0.148 0.000 0.779 42 A CB 0.893 19.938 19.000 0.076 0.000 1.022 42 A HN 1.177 nan 8.150 nan 0.000 0.492 43 V N 2.574 122.598 119.914 0.184 0.000 2.398 43 V HA 0.609 4.729 4.120 0.000 0.000 0.286 43 V C 0.948 177.125 176.094 0.140 0.000 1.026 43 V CA -0.070 62.279 62.300 0.081 0.000 0.868 43 V CB 1.379 33.166 31.823 -0.060 0.000 0.982 43 V HN 1.122 nan 8.190 nan 0.000 0.443 44 G N 2.945 111.823 108.800 0.130 0.000 2.412 44 G HA2 0.589 4.549 3.960 0.000 0.000 0.318 44 G HA3 0.589 4.549 3.960 0.000 0.000 0.318 44 G C -1.660 173.202 174.900 -0.063 0.000 1.146 44 G CA -0.402 44.810 45.100 0.186 0.000 0.882 44 G HN 0.595 nan 8.290 nan 0.000 0.501 45 W N -0.384 120.951 121.300 0.058 0.000 2.864 45 W HA 0.713 5.373 4.660 0.000 0.000 0.343 45 W C 0.293 176.798 176.519 -0.025 0.000 1.109 45 W CA -0.355 56.999 57.345 0.015 0.000 1.192 45 W CB 2.832 32.282 29.460 -0.017 0.000 1.426 45 W HN 0.874 nan 8.180 nan 0.000 0.529 46 G N 0.712 109.637 108.800 0.209 0.000 2.646 46 G HA2 0.572 4.532 3.960 0.000 0.000 0.291 46 G HA3 0.572 4.532 3.960 0.000 0.000 0.291 46 G C -2.142 172.806 174.900 0.080 0.000 1.445 46 G CA -0.765 44.391 45.100 0.093 0.000 0.814 46 G HN 0.433 nan 8.290 nan 0.000 0.495 47 E N -0.904 119.317 120.200 0.035 0.000 2.366 47 E HA 0.697 5.047 4.350 0.000 0.000 0.278 47 E C -1.228 175.388 176.600 0.027 0.000 0.923 47 E CA -1.016 55.408 56.400 0.040 0.000 0.761 47 E CB 2.246 31.946 29.700 -0.000 0.000 1.231 47 E HN 1.243 nan 8.360 nan 0.000 0.443 48 A N 4.384 127.227 122.820 0.038 0.000 2.466 48 A HA 0.551 4.872 4.320 0.000 0.000 0.284 48 A C -2.879 174.727 177.584 0.036 0.000 1.049 48 A CA -1.275 50.779 52.037 0.028 0.000 0.760 48 A CB 1.497 20.514 19.000 0.027 0.000 1.274 48 A HN 0.428 nan 8.150 nan 0.000 0.412 49 P HA 0.481 nan 4.420 nan 0.000 0.282 49 P C -2.911 174.408 177.300 0.032 0.000 1.259 49 P CA -1.819 61.299 63.100 0.029 0.000 0.826 49 P CB 0.618 32.326 31.700 0.012 0.000 1.064 50 P HA 0.117 nan 4.420 nan 0.000 0.276 50 P C -0.503 176.820 177.300 0.038 0.000 1.230 50 P CA 0.226 63.349 63.100 0.040 0.000 0.776 50 P CB 0.047 31.773 31.700 0.043 0.000 0.888 51 T N 0.219 114.798 114.554 0.043 0.000 3.305 51 T HA 0.296 4.646 4.350 0.000 0.000 0.348 51 T C 1.064 175.795 174.700 0.051 0.000 1.394 51 T CA -0.548 61.579 62.100 0.046 0.000 1.549 51 T CB -0.460 68.436 68.868 0.045 0.000 0.962 51 T HN 0.074 nan 8.240 nan 0.000 0.609 52 L N 1.689 122.938 121.223 0.045 0.000 2.131 52 L HA -0.068 4.272 4.340 0.000 0.000 0.210 52 L C 2.650 179.542 176.870 0.037 0.000 1.092 52 L CA 1.346 56.209 54.840 0.040 0.000 0.759 52 L CB -0.216 41.865 42.059 0.036 0.000 0.903 52 L HN 0.668 nan 8.230 nan 0.000 0.435 53 V N -4.244 115.693 119.914 0.037 0.000 3.608 53 V HA 0.083 4.203 4.120 0.000 0.000 0.269 53 V C 1.676 177.794 176.094 0.040 0.000 1.245 53 V CA 0.618 62.937 62.300 0.030 0.000 1.138 53 V CB -0.167 31.669 31.823 0.022 0.000 0.841 53 V HN 0.300 nan 8.190 nan 0.000 0.451 54 I N 1.488 122.098 120.570 0.067 0.000 3.196 54 I HA 0.032 4.203 4.170 0.000 0.000 0.248 54 I C 2.515 178.755 176.117 0.206 0.000 1.105 54 I CA 1.384 62.758 61.300 0.123 0.000 1.482 54 I CB -0.354 37.712 38.000 0.109 0.000 1.400 54 I HN 0.380 nan 8.210 nan 0.000 0.464 55 T N -2.202 112.462 114.554 0.184 0.000 3.037 55 T HA 0.305 4.655 4.350 0.000 0.000 0.251 55 T C 1.638 176.386 174.700 0.080 0.000 1.079 55 T CA 0.631 62.853 62.100 0.203 0.000 1.067 55 T CB 0.725 69.719 68.868 0.210 0.000 0.948 55 T HN 0.549 nan 8.240 nan 0.000 0.496 56 G N 1.638 110.472 108.800 0.056 0.000 2.205 56 G HA2 -0.212 3.748 3.960 0.000 0.000 0.261 56 G HA3 -0.212 3.748 3.960 0.000 0.000 0.261 56 G C -0.297 174.624 174.900 0.036 0.000 0.980 56 G CA 0.105 45.224 45.100 0.031 0.000 0.632 56 G HN 0.600 nan 8.290 nan 0.000 0.533 57 D N 1.465 121.894 120.400 0.049 0.000 2.348 57 D HA 0.499 5.139 4.640 0.000 0.000 0.253 57 D C 0.940 177.265 176.300 0.042 0.000 1.161 57 D CA 0.939 54.966 54.000 0.045 0.000 0.876 57 D CB 1.513 42.344 40.800 0.052 0.000 1.160 57 D HN 0.584 nan 8.370 nan 0.000 0.459 58 S N 1.582 117.305 115.700 0.039 0.000 2.767 58 S HA 0.353 4.823 4.470 0.000 0.000 0.300 58 S C 1.323 175.950 174.600 0.045 0.000 1.123 58 S CA -0.813 57.411 58.200 0.041 0.000 0.992 58 S CB 1.514 64.736 63.200 0.037 0.000 1.138 58 S HN 0.352 nan 8.310 nan 0.000 0.550 59 M N 0.668 120.296 119.600 0.047 0.000 2.229 59 M HA -0.077 4.404 4.480 0.000 0.000 0.264 59 M C 0.927 177.261 176.300 0.058 0.000 1.063 59 M CA 1.382 56.714 55.300 0.052 0.000 1.114 59 M CB -0.863 31.768 32.600 0.052 0.000 1.387 59 M HN 0.671 nan 8.290 nan 0.000 0.420 60 D N 0.442 120.874 120.400 0.053 0.000 2.123 60 D HA -0.094 4.546 4.640 0.000 0.000 0.200 60 D C 2.179 178.517 176.300 0.064 0.000 0.976 60 D CA 1.829 55.864 54.000 0.057 0.000 0.831 60 D CB -0.286 40.541 40.800 0.044 0.000 0.974 60 D HN 0.355 nan 8.370 nan 0.000 0.469 61 S N 0.309 116.039 115.700 0.051 0.000 2.382 61 S HA -0.126 4.344 4.470 0.000 0.000 0.228 61 S C 2.237 176.872 174.600 0.058 0.000 1.027 61 S CA 0.591 58.820 58.200 0.048 0.000 0.991 61 S CB -0.605 62.617 63.200 0.035 0.000 0.823 61 S HN 0.214 nan 8.310 nan 0.000 0.469 62 I N 1.841 122.445 120.570 0.057 0.000 2.133 62 I HA -0.141 4.029 4.170 0.000 0.000 0.238 62 I C 3.028 179.183 176.117 0.063 0.000 1.074 62 I CA 1.774 63.105 61.300 0.052 0.000 1.342 62 I CB -0.392 37.636 38.000 0.047 0.000 1.053 62 I HN 0.337 nan 8.210 nan 0.000 0.404 63 E N -0.040 120.214 120.200 0.090 0.000 2.118 63 E HA -0.239 4.111 4.350 0.000 0.000 0.195 63 E C 2.266 178.991 176.600 0.208 0.000 0.992 63 E CA 1.537 58.025 56.400 0.148 0.000 0.804 63 E CB -0.074 29.733 29.700 0.177 0.000 0.741 63 E HN 0.335 nan 8.360 nan 0.000 0.458 64 S N 0.061 115.876 115.700 0.191 0.000 2.371 64 S HA -0.096 4.374 4.470 0.000 0.000 0.224 64 S C 2.062 176.816 174.600 0.257 0.000 1.029 64 S CA 1.022 59.401 58.200 0.299 0.000 0.978 64 S CB -0.050 63.277 63.200 0.212 0.000 0.833 64 S HN 0.321 nan 8.310 nan 0.000 0.466 65 A N 1.181 124.080 122.820 0.132 0.000 1.972 65 A HA 0.057 4.377 4.320 0.000 0.000 0.219 65 A C 2.064 179.672 177.584 0.039 0.000 1.169 65 A CA 1.333 53.420 52.037 0.083 0.000 0.635 65 A CB -0.686 18.341 19.000 0.046 0.000 0.810 65 A HN 0.630 nan 8.150 nan 0.000 0.446 66 I N -1.554 119.012 120.570 -0.006 0.000 2.315 66 I HA -0.195 3.975 4.170 0.000 0.000 0.248 66 I C 2.373 178.372 176.117 -0.197 0.000 1.117 66 I CA 1.127 62.349 61.300 -0.131 0.000 1.404 66 I CB -0.296 37.571 38.000 -0.222 0.000 1.071 66 I HN 0.385 nan 8.210 nan 0.000 0.419 67 H N -1.126 117.903 119.070 -0.067 0.000 2.486 67 H HA 0.096 4.653 4.556 0.000 0.000 0.287 67 H C 1.829 177.003 175.328 -0.257 0.000 1.010 67 H CA 0.948 56.881 56.048 -0.192 0.000 1.324 67 H CB 0.317 29.904 29.762 -0.291 0.000 1.446 67 H HN 0.392 nan 8.280 nan 0.000 0.537 68 H N -0.615 118.514 119.070 0.098 0.000 2.516 68 H HA 0.109 4.665 4.556 0.000 0.000 0.284 68 H C 2.031 177.373 175.328 0.023 0.000 0.999 68 H CA 0.713 56.792 56.048 0.052 0.000 1.303 68 H CB 0.893 30.681 29.762 0.042 0.000 1.452 68 H HN 0.075 nan 8.280 nan 0.000 0.530 69 V N 0.442 120.427 119.914 0.119 0.000 2.806 69 V HA -0.018 4.103 4.120 0.000 0.000 0.239 69 V C 2.492 178.598 176.094 0.020 0.000 1.113 69 V CA 0.441 62.776 62.300 0.059 0.000 1.137 69 V CB -0.007 31.844 31.823 0.046 0.000 0.865 69 V HN 0.118 nan 8.190 nan 0.000 0.482 70 L N 0.258 121.481 121.223 0.000 0.000 2.102 70 L HA -0.024 4.316 4.340 0.000 0.000 0.202 70 L C 2.531 179.377 176.870 -0.040 0.000 1.076 70 L CA 1.584 56.410 54.840 -0.023 0.000 0.761 70 L CB -0.517 41.521 42.059 -0.035 0.000 0.921 70 L HN 0.303 nan 8.230 nan 0.000 0.444 71 K N 0.771 121.133 120.400 -0.063 0.000 2.032 71 K HA -0.176 4.144 4.320 0.000 0.000 0.209 71 K C -0.523 176.051 176.600 -0.043 0.000 1.048 71 K CA 1.653 57.896 56.287 -0.074 0.000 0.927 71 K CB -0.843 31.600 32.500 -0.095 0.000 0.712 71 K HN 0.116 nan 8.250 nan 0.000 0.441 72 P HA -0.150 nan 4.420 nan 0.000 0.217 72 P C 0.555 177.847 177.300 -0.012 0.000 1.148 72 P CA 1.785 64.879 63.100 -0.011 0.000 0.828 72 P CB -0.004 31.700 31.700 0.005 0.000 0.783 73 A N -1.672 121.140 122.820 -0.014 0.000 2.132 73 A HA 0.058 4.378 4.320 0.000 0.000 0.213 73 A C 2.005 179.580 177.584 -0.015 0.000 1.154 73 A CA 0.698 52.728 52.037 -0.012 0.000 0.753 73 A CB -0.898 18.096 19.000 -0.010 0.000 0.826 73 A HN 0.109 nan 8.150 nan 0.000 0.469 74 L N -0.429 120.779 121.223 -0.026 0.000 2.316 74 L HA 0.211 4.551 4.340 0.000 0.000 0.207 74 L C 0.290 177.138 176.870 -0.036 0.000 1.070 74 L CA 0.069 54.891 54.840 -0.030 0.000 0.820 74 L CB -0.414 41.615 42.059 -0.050 0.000 0.992 74 L HN 0.245 nan 8.230 nan 0.000 0.466 75 L N 0.778 121.975 121.223 -0.044 0.000 2.540 75 L HA 0.087 4.427 4.340 0.000 0.000 0.276 75 L C 1.366 178.223 176.870 -0.022 0.000 1.212 75 L CA 0.863 55.677 54.840 -0.044 0.000 0.893 75 L CB -0.054 41.979 42.059 -0.043 0.000 1.138 75 L HN 0.456 nan 8.230 nan 0.000 0.491 76 G N 1.775 110.566 108.800 -0.015 0.000 2.253 76 G HA2 -0.222 3.739 3.960 0.000 0.000 0.251 76 G HA3 -0.222 3.739 3.960 0.000 0.000 0.251 76 G C 0.390 175.300 174.900 0.017 0.000 0.998 76 G CA -0.323 44.778 45.100 0.002 0.000 0.621 76 G HN 0.493 nan 8.290 nan 0.000 0.524 77 K N 1.024 121.435 120.400 0.019 0.000 2.202 77 K HA 0.621 4.942 4.320 0.000 0.000 0.264 77 K C 0.063 176.703 176.600 0.067 0.000 1.010 77 K CA -0.059 56.248 56.287 0.035 0.000 0.940 77 K CB 1.349 33.866 32.500 0.029 0.000 0.983 77 K HN 0.167 nan 8.250 nan 0.000 0.475 78 S N 1.487 117.231 115.700 0.074 0.000 2.501 78 S HA 0.323 4.793 4.470 0.000 0.000 0.301 78 S C 1.435 176.108 174.600 0.122 0.000 1.096 78 S CA -0.701 57.560 58.200 0.102 0.000 1.063 78 S CB 0.918 64.166 63.200 0.080 0.000 1.042 78 S HN 0.435 nan 8.310 nan 0.000 0.494 79 L N 1.832 123.149 121.223 0.156 0.000 2.465 79 L HA -0.018 4.322 4.340 0.000 0.000 0.224 79 L C 2.425 179.455 176.870 0.268 0.000 1.145 79 L CA 0.543 55.500 54.840 0.194 0.000 0.834 79 L CB -0.642 41.529 42.059 0.187 0.000 0.944 79 L HN 0.824 nan 8.230 nan 0.000 0.451 80 A N 0.529 123.468 122.820 0.198 0.000 2.024 80 A HA -0.084 4.237 4.320 0.000 0.000 0.220 80 A C 1.831 179.497 177.584 0.137 0.000 1.164 80 A CA 1.552 53.701 52.037 0.187 0.000 0.643 80 A CB -0.641 18.427 19.000 0.114 0.000 0.806 80 A HN 0.422 nan 8.150 nan 0.000 0.451 81 G N -1.067 107.787 108.800 0.090 0.000 4.294 81 G HA2 0.363 4.323 3.960 0.000 0.000 0.301 81 G HA3 0.363 4.323 3.960 0.000 0.000 0.301 81 G C 0.587 175.470 174.900 -0.028 0.000 1.321 81 G CA 0.325 45.426 45.100 0.002 0.000 1.190 81 G HN 0.666 nan 8.290 nan 0.000 0.600 82 Y N -0.654 119.578 120.300 -0.113 0.000 2.314 82 Y HA -0.009 4.541 4.550 0.000 0.000 0.293 82 Y C 2.117 177.907 175.900 -0.185 0.000 1.129 82 Y CA 1.067 59.044 58.100 -0.205 0.000 1.201 82 Y CB -0.035 38.168 38.460 -0.429 0.000 0.999 82 Y HN 0.326 nan 8.280 nan 0.000 0.541 83 E N 1.840 121.678 120.200 -0.604 0.000 2.049 83 E HA -0.264 4.086 4.350 0.000 0.000 0.198 83 E C 2.336 178.844 176.600 -0.154 0.000 1.007 83 E CA 2.112 58.279 56.400 -0.389 0.000 0.809 83 E CB -0.647 28.808 29.700 -0.408 0.000 0.749 83 E HN 0.540 nan 8.360 nan 0.000 0.450 84 A N 0.232 122.981 122.820 -0.119 0.000 1.902 84 A HA -0.133 4.187 4.320 0.000 0.000 0.217 84 A C 2.369 179.961 177.584 0.013 0.000 1.181 84 A CA 1.619 53.637 52.037 -0.033 0.000 0.623 84 A CB -0.714 18.266 19.000 -0.033 0.000 0.818 84 A HN 0.383 nan 8.150 nan 0.000 0.443 85 I N -0.333 120.237 120.570 -0.000 0.000 2.179 85 I HA -0.260 3.911 4.170 0.000 0.000 0.242 85 I C 2.342 178.480 176.117 0.035 0.000 1.088 85 I CA 1.137 62.448 61.300 0.017 0.000 1.357 85 I CB -0.386 37.625 38.000 0.019 0.000 1.051 85 I HN 0.273 nan 8.210 nan 0.000 0.409 86 L N -0.279 120.967 121.223 0.037 0.000 2.079 86 L HA -0.284 4.056 4.340 0.000 0.000 0.210 86 L C 2.707 179.664 176.870 0.144 0.000 1.081 86 L CA 1.524 56.408 54.840 0.074 0.000 0.752 86 L CB -0.930 41.173 42.059 0.074 0.000 0.896 86 L HN 0.406 nan 8.230 nan 0.000 0.433 87 H N -0.063 119.013 119.070 0.010 0.000 2.353 87 H HA -0.183 4.373 4.556 0.000 0.000 0.300 87 H C 1.747 177.121 175.328 0.077 0.000 1.090 87 H CA 1.478 57.539 56.048 0.022 0.000 1.327 87 H CB 0.373 30.072 29.762 -0.105 0.000 1.383 87 H HN 0.317 nan 8.280 nan 0.000 0.508 88 D N 0.579 120.994 120.400 0.026 0.000 2.097 88 D HA -0.135 4.505 4.640 0.000 0.000 0.195 88 D C 2.381 178.683 176.300 0.003 0.000 0.989 88 D CA 0.854 54.837 54.000 -0.028 0.000 0.827 88 D CB -0.261 40.534 40.800 -0.008 0.000 0.966 88 D HN 0.435 nan 8.370 nan 0.000 0.456 89 I N 0.796 121.385 120.570 0.031 0.000 2.208 89 I HA -0.272 3.898 4.170 0.000 0.000 0.245 89 I C 2.283 178.417 176.117 0.028 0.000 1.097 89 I CA 1.076 62.392 61.300 0.027 0.000 1.363 89 I CB -0.047 37.974 38.000 0.035 0.000 1.051 89 I HN -0.032 nan 8.210 nan 0.000 0.413 90 Q N -0.681 119.160 119.800 0.070 0.000 2.311 90 Q HA -0.050 4.290 4.340 0.000 0.000 0.203 90 Q C 1.531 177.456 176.000 -0.124 0.000 0.954 90 Q CA 1.261 57.079 55.803 0.025 0.000 0.885 90 Q CB -0.031 28.777 28.738 0.116 0.000 0.963 90 Q HN 0.665 nan 8.270 nan 0.000 0.471 91 H N -1.165 117.825 119.070 -0.135 0.000 2.893 91 H HA 0.248 4.804 4.556 0.000 0.000 0.270 91 H C 1.412 176.659 175.328 -0.135 0.000 1.095 91 H CA -0.096 55.846 56.048 -0.178 0.000 1.186 91 H CB 1.012 30.534 29.762 -0.399 0.000 1.562 91 H HN 0.073 nan 8.280 nan 0.000 0.536 92 L N 1.513 122.729 121.223 -0.011 0.000 2.554 92 L HA 0.126 4.466 4.340 0.000 0.000 0.226 92 L C 0.267 177.128 176.870 -0.015 0.000 1.137 92 L CA 0.536 55.367 54.840 -0.016 0.000 0.863 92 L CB 0.289 42.340 42.059 -0.013 0.000 0.985 92 L HN 0.135 nan 8.230 nan 0.000 0.451 93 L N -4.979 116.227 121.223 -0.027 0.000 2.592 93 L HA 0.446 4.786 4.340 0.000 0.000 0.258 93 L C -0.532 176.308 176.870 -0.049 0.000 0.926 93 L CA -0.666 54.157 54.840 -0.027 0.000 0.885 93 L CB 1.687 43.739 42.059 -0.012 0.000 1.380 93 L HN -0.369 nan 8.230 nan 0.000 0.415 94 T N 1.374 115.899 114.554 -0.048 0.000 2.899 94 T HA 0.611 4.961 4.350 0.000 0.000 0.295 94 T C 0.864 175.537 174.700 -0.044 0.000 1.033 94 T CA 1.376 63.439 62.100 -0.061 0.000 1.084 94 T CB 0.688 69.523 68.868 -0.054 0.000 0.979 94 T HN 1.832 nan 8.240 nan 0.000 0.532 95 G N 3.930 112.703 108.800 -0.046 0.000 2.547 95 G HA2 -0.294 3.666 3.960 0.000 0.000 0.271 95 G HA3 -0.294 3.666 3.960 0.000 0.000 0.271 95 G C 0.212 175.111 174.900 -0.003 0.000 1.209 95 G CA 0.198 45.282 45.100 -0.026 0.000 0.959 95 G HN 1.332 nan 8.290 nan 0.000 0.563 96 N N -1.174 117.533 118.700 0.012 0.000 2.721 96 N HA -0.197 4.544 4.740 0.000 0.000 0.249 96 N C 1.529 177.059 175.510 0.034 0.000 1.072 96 N CA 1.307 54.371 53.050 0.023 0.000 0.710 96 N CB -0.496 38.000 38.487 0.014 0.000 0.993 96 N HN 0.502 nan 8.380 nan 0.000 0.547 97 M N -0.406 119.229 119.600 0.059 0.000 2.117 97 M HA -0.046 4.434 4.480 0.000 0.000 0.262 97 M C 2.190 178.520 176.300 0.050 0.000 1.065 97 M CA 1.296 56.638 55.300 0.071 0.000 1.114 97 M CB -1.049 31.641 32.600 0.149 0.000 1.361 97 M HN 0.101 nan 8.290 nan 0.000 0.408 98 S N 1.100 116.832 115.700 0.054 0.000 2.370 98 S HA -0.094 4.376 4.470 0.000 0.000 0.226 98 S C 2.126 176.741 174.600 0.025 0.000 1.033 98 S CA 1.403 59.623 58.200 0.034 0.000 1.011 98 S CB -0.419 62.804 63.200 0.039 0.000 0.852 98 S HN 0.579 nan 8.310 nan 0.000 0.457 99 A N 1.764 124.600 122.820 0.025 0.000 1.873 99 A HA -0.102 4.218 4.320 0.000 0.000 0.215 99 A C 2.034 179.623 177.584 0.008 0.000 1.186 99 A CA 1.477 53.523 52.037 0.015 0.000 0.616 99 A CB -0.471 18.539 19.000 0.016 0.000 0.823 99 A HN 0.452 nan 8.150 nan 0.000 0.442 100 K N -0.091 120.317 120.400 0.013 0.000 2.074 100 K HA -0.140 4.180 4.320 0.000 0.000 0.209 100 K C 2.249 178.862 176.600 0.021 0.000 1.048 100 K CA 1.345 57.641 56.287 0.015 0.000 0.926 100 K CB -0.359 32.152 32.500 0.017 0.000 0.713 100 K HN 0.458 nan 8.250 nan 0.000 0.444 101 A N 1.370 124.200 122.820 0.017 0.000 1.873 101 A HA -0.076 4.244 4.320 0.000 0.000 0.215 101 A C 2.390 179.985 177.584 0.019 0.000 1.186 101 A CA 1.718 53.762 52.037 0.011 0.000 0.616 101 A CB -0.754 18.242 19.000 -0.006 0.000 0.823 101 A HN 0.327 nan 8.150 nan 0.000 0.442 102 A N -0.551 122.278 122.820 0.015 0.000 1.902 102 A HA -0.024 4.296 4.320 0.000 0.000 0.217 102 A C 2.207 179.805 177.584 0.022 0.000 1.181 102 A CA 1.862 53.910 52.037 0.018 0.000 0.623 102 A CB -0.895 18.114 19.000 0.015 0.000 0.818 102 A HN 0.401 nan 8.150 nan 0.000 0.443 103 V N 0.029 119.950 119.914 0.011 0.000 2.427 103 V HA -0.216 3.905 4.120 0.000 0.000 0.248 103 V C 2.422 178.546 176.094 0.050 0.000 1.051 103 V CA 2.034 64.339 62.300 0.007 0.000 1.048 103 V CB -0.701 31.113 31.823 -0.016 0.000 0.666 103 V HN 0.588 nan 8.190 nan 0.000 0.456 104 E N -0.331 119.916 120.200 0.077 0.000 2.047 104 E HA -0.204 4.147 4.350 0.000 0.000 0.191 104 E C 2.292 179.028 176.600 0.226 0.000 0.987 104 E CA 1.414 57.909 56.400 0.158 0.000 0.799 104 E CB -0.212 29.599 29.700 0.184 0.000 0.752 104 E HN 0.528 nan 8.360 nan 0.000 0.449 105 M N 0.462 120.147 119.600 0.142 0.000 2.089 105 M HA -0.259 4.222 4.480 0.000 0.000 0.257 105 M C 2.465 178.862 176.300 0.162 0.000 1.071 105 M CA 1.946 57.323 55.300 0.127 0.000 1.096 105 M CB -0.390 32.245 32.600 0.058 0.000 1.330 105 M HN 0.110 nan 8.290 nan 0.000 0.403 106 A N -0.470 122.431 122.820 0.135 0.000 1.968 106 A HA -0.069 4.251 4.320 0.000 0.000 0.217 106 A C 2.033 179.743 177.584 0.210 0.000 1.169 106 A CA 0.973 53.099 52.037 0.149 0.000 0.638 106 A CB -0.562 18.476 19.000 0.064 0.000 0.812 106 A HN 0.417 nan 8.150 nan 0.000 0.446 107 L N -1.633 119.692 121.223 0.169 0.000 2.005 107 L HA -0.085 4.255 4.340 0.000 0.000 0.207 107 L C 2.318 179.241 176.870 0.089 0.000 1.072 107 L CA 1.896 56.820 54.840 0.140 0.000 0.744 107 L CB -0.676 41.387 42.059 0.007 0.000 0.895 107 L HN 0.470 nan 8.230 nan 0.000 0.433 108 Y N -0.461 119.896 120.300 0.095 0.000 2.224 108 Y HA -0.275 4.275 4.550 0.000 0.000 0.289 108 Y C 2.489 178.493 175.900 0.173 0.000 1.146 108 Y CA 1.673 59.853 58.100 0.133 0.000 1.182 108 Y CB -0.326 38.187 38.460 0.087 0.000 0.983 108 Y HN 0.356 nan 8.280 nan 0.000 0.524 109 D N -0.511 120.048 120.400 0.265 0.000 2.104 109 D HA -0.154 4.486 4.640 0.000 0.000 0.194 109 D C 2.404 178.763 176.300 0.098 0.000 0.994 109 D CA 1.654 55.756 54.000 0.170 0.000 0.830 109 D CB -0.645 40.260 40.800 0.175 0.000 0.959 109 D HN 0.316 nan 8.370 nan 0.000 0.452 110 G N -0.717 108.121 108.800 0.062 0.000 2.408 110 G HA2 -0.269 3.692 3.960 0.000 0.000 0.217 110 G HA3 -0.269 3.692 3.960 0.000 0.000 0.217 110 G C 1.539 176.312 174.900 -0.212 0.000 1.150 110 G CA 0.697 45.636 45.100 -0.268 0.000 0.776 110 G HN 0.405 nan 8.290 nan 0.000 0.542 111 W N 1.841 122.998 121.300 -0.237 0.000 2.381 111 W HA 0.123 4.783 4.660 0.000 0.000 0.301 111 W C 2.604 179.032 176.519 -0.151 0.000 1.205 111 W CA 1.884 59.090 57.345 -0.233 0.000 1.285 111 W CB -0.181 29.070 29.460 -0.348 0.000 1.133 111 W HN 0.225 nan 8.180 nan 0.000 0.521 112 A N -0.019 122.695 122.820 -0.177 0.000 1.929 112 A HA -0.209 4.111 4.320 0.000 0.000 0.216 112 A C 1.919 179.367 177.584 -0.226 0.000 1.176 112 A CA 1.647 53.507 52.037 -0.295 0.000 0.628 112 A CB -0.807 18.161 19.000 -0.054 0.000 0.816 112 A HN 0.503 nan 8.150 nan 0.000 0.444 113 Q N -1.259 118.453 119.800 -0.146 0.000 2.135 113 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 113 Q C 2.122 178.020 176.000 -0.170 0.000 0.981 113 Q CA 1.738 57.465 55.803 -0.127 0.000 0.856 113 Q CB -0.276 28.402 28.738 -0.100 0.000 0.902 113 Q HN 0.809 nan 8.270 nan 0.000 0.425 114 M N -0.400 119.062 119.600 -0.231 0.000 2.229 114 M HA -0.134 4.347 4.480 0.000 0.000 0.264 114 M C 1.353 177.524 176.300 -0.216 0.000 1.063 114 M CA 1.242 56.416 55.300 -0.210 0.000 1.114 114 M CB 0.184 32.658 32.600 -0.209 0.000 1.387 114 M HN 0.245 nan 8.290 nan 0.000 0.420 115 C N 0.794 119.909 119.300 -0.308 0.000 2.697 115 C HA 0.386 4.847 4.460 0.000 0.000 0.267 115 C C 1.503 176.370 174.990 -0.204 0.000 1.278 115 C CA 0.036 58.882 59.018 -0.288 0.000 1.708 115 C CB -1.362 26.110 27.740 -0.447 0.000 1.860 115 C HN 0.820 nan 8.230 nan 0.000 0.589 116 G N 1.252 109.951 108.800 -0.168 0.000 2.273 116 G HA2 -0.239 3.721 3.960 0.000 0.000 0.280 116 G HA3 -0.239 3.721 3.960 0.000 0.000 0.280 116 G C -0.358 174.474 174.900 -0.113 0.000 1.047 116 G CA 0.264 45.295 45.100 -0.115 0.000 0.869 116 G HN 0.562 nan 8.290 nan 0.000 0.502 117 L N -1.051 120.088 121.223 -0.139 0.000 2.393 117 L HA 0.540 4.880 4.340 0.000 0.000 0.260 117 L C -2.333 174.487 176.870 -0.083 0.000 1.002 117 L CA -2.795 51.968 54.840 -0.128 0.000 0.818 117 L CB 2.520 44.470 42.059 -0.181 0.000 1.369 117 L HN -0.177 nan 8.230 nan 0.000 0.412 118 P HA -0.001 nan 4.420 nan 0.000 0.268 118 P C 0.436 177.782 177.300 0.077 0.000 1.205 118 P CA -0.266 62.883 63.100 0.082 0.000 0.771 118 P CB 0.672 32.435 31.700 0.105 0.000 0.858 119 L N 4.827 126.256 121.223 0.343 0.000 2.079 119 L HA -0.207 4.133 4.340 0.000 0.000 0.210 119 L C 2.188 179.235 176.870 0.295 0.000 1.081 119 L CA 1.863 56.912 54.840 0.349 0.000 0.752 119 L CB -1.654 40.634 42.059 0.382 0.000 0.896 119 L HN 0.482 nan 8.230 nan 0.000 0.433 120 Y N -1.117 119.264 120.300 0.136 0.000 2.274 120 Y HA -0.167 4.383 4.550 0.000 0.000 0.290 120 Y C 2.283 178.172 175.900 -0.018 0.000 1.145 120 Y CA 1.475 59.542 58.100 -0.054 0.000 1.203 120 Y CB -0.867 37.372 38.460 -0.370 0.000 0.984 120 Y HN 0.315 nan 8.280 nan 0.000 0.533 121 Q N -0.268 119.016 119.800 -0.861 0.000 2.123 121 Q HA -0.085 4.255 4.340 0.000 0.000 0.199 121 Q C 2.105 177.971 176.000 -0.224 0.000 0.966 121 Q CA 1.353 56.784 55.803 -0.620 0.000 0.845 121 Q CB -0.044 28.317 28.738 -0.628 0.000 0.907 121 Q HN 0.496 nan 8.270 nan 0.000 0.439 122 M N -0.040 119.482 119.600 -0.131 0.000 2.279 122 M HA -0.107 4.374 4.480 0.000 0.000 0.264 122 M C 1.664 178.065 176.300 0.168 0.000 1.062 122 M CA 1.320 56.606 55.300 -0.024 0.000 1.099 122 M CB -0.382 32.156 32.600 -0.103 0.000 1.394 122 M HN 0.244 nan 8.290 nan 0.000 0.426 123 L N -1.550 119.773 121.223 0.168 0.000 2.592 123 L HA 0.181 4.522 4.340 0.000 0.000 0.227 123 L C 1.568 178.520 176.870 0.137 0.000 1.127 123 L CA 0.395 55.359 54.840 0.207 0.000 0.884 123 L CB 0.031 42.229 42.059 0.232 0.000 1.065 123 L HN 0.513 nan 8.230 nan 0.000 0.457 124 G N -1.648 107.201 108.800 0.082 0.000 3.505 124 G HA2 -0.089 3.872 3.960 0.000 0.000 0.210 124 G HA3 -0.089 3.872 3.960 0.000 0.000 0.210 124 G C 0.877 175.816 174.900 0.065 0.000 1.047 124 G CA -0.140 45.010 45.100 0.083 0.000 0.884 124 G HN 0.263 nan 8.290 nan 0.000 0.434 125 G N -0.206 108.616 108.800 0.037 0.000 2.273 125 G HA2 -0.305 3.656 3.960 0.000 0.000 0.280 125 G HA3 -0.305 3.656 3.960 0.000 0.000 0.280 125 G C 0.723 175.709 174.900 0.142 0.000 1.047 125 G CA 1.119 46.216 45.100 -0.006 0.000 0.869 125 G HN 1.349 nan 8.290 nan 0.000 0.502 126 Y N 0.734 121.084 120.300 0.082 0.000 2.181 126 Y HA 0.043 4.593 4.550 0.000 0.000 0.288 126 Y C 1.786 177.725 175.900 0.065 0.000 1.146 126 Y CA 2.225 60.360 58.100 0.059 0.000 1.164 126 Y CB 0.234 38.719 38.460 0.042 0.000 0.982 126 Y HN 0.686 nan 8.280 nan 0.000 0.515 127 R N -1.075 119.511 120.500 0.143 0.000 2.740 127 R HA 0.308 4.649 4.340 0.000 0.000 0.273 127 R C -0.922 175.328 176.300 -0.083 0.000 0.998 127 R CA -0.366 55.737 56.100 0.004 0.000 0.900 127 R CB 1.169 31.492 30.300 0.039 0.000 1.223 127 R HN -0.061 nan 8.270 nan 0.000 0.466 128 D N 0.495 120.801 120.400 -0.156 0.000 2.379 128 D HA 0.034 4.674 4.640 0.000 0.000 0.208 128 D C 0.224 176.331 176.300 -0.322 0.000 1.065 128 D CA 0.628 54.443 54.000 -0.308 0.000 0.848 128 D CB 0.882 41.593 40.800 -0.150 0.000 0.949 128 D HN 0.718 nan 8.370 nan 0.000 0.509 129 T N -0.950 113.455 114.554 -0.248 0.000 2.865 129 T HA 0.717 5.068 4.350 0.000 0.000 0.294 129 T C -0.832 173.696 174.700 -0.287 0.000 1.119 129 T CA -0.955 60.996 62.100 -0.248 0.000 1.007 129 T CB 2.274 71.043 68.868 -0.166 0.000 1.225 129 T HN 0.034 nan 8.240 nan 0.000 0.515 130 L N -2.366 118.666 121.223 -0.319 0.000 2.653 130 L HA 0.772 5.112 4.340 0.000 0.000 0.257 130 L C -1.080 175.654 176.870 -0.228 0.000 0.969 130 L CA -1.063 53.501 54.840 -0.460 0.000 0.869 130 L CB 1.914 43.291 42.059 -1.136 0.000 1.439 130 L HN 0.784 nan 8.230 nan 0.000 0.414 131 E N 1.022 121.179 120.200 -0.072 0.000 2.156 131 E HA 0.364 4.714 4.350 0.000 0.000 0.279 131 E C -1.192 175.531 176.600 0.204 0.000 0.965 131 E CA -0.288 56.171 56.400 0.099 0.000 0.789 131 E CB 1.816 31.600 29.700 0.140 0.000 1.098 131 E HN 0.781 nan 8.360 nan 0.000 0.397 132 T N 3.310 118.016 114.554 0.254 0.000 2.875 132 T HA 0.182 4.532 4.350 0.000 0.000 0.284 132 T C -0.086 174.780 174.700 0.276 0.000 0.995 132 T CA -0.793 61.471 62.100 0.273 0.000 1.060 132 T CB 0.672 69.747 68.868 0.345 0.000 0.967 132 T HN 0.539 nan 8.240 nan 0.000 0.476 133 D N 2.553 123.018 120.400 0.109 0.000 2.380 133 D HA 0.207 4.847 4.640 0.000 0.000 0.254 133 D C -0.795 175.378 176.300 -0.212 0.000 1.288 133 D CA -0.026 53.981 54.000 0.012 0.000 1.008 133 D CB 0.183 40.967 40.800 -0.026 0.000 1.099 133 D HN 0.601 nan 8.370 nan 0.000 0.537 134 Y N -2.234 117.789 120.300 -0.461 0.000 2.513 134 Y HA 0.363 4.913 4.550 0.000 0.000 0.340 134 Y C -0.994 174.714 175.900 -0.319 0.000 1.055 134 Y CA -0.776 56.947 58.100 -0.630 0.000 1.020 134 Y CB 2.319 40.033 38.460 -1.243 0.000 1.301 134 Y HN 0.378 nan 8.280 nan 0.000 0.453 135 T N 4.883 119.191 114.554 -0.410 0.000 2.767 135 T HA 0.410 4.760 4.350 0.000 0.000 0.288 135 T C -0.830 173.906 174.700 0.061 0.000 0.963 135 T CA -0.524 61.502 62.100 -0.122 0.000 1.019 135 T CB 0.719 69.547 68.868 -0.066 0.000 0.923 135 T HN 0.370 nan 8.240 nan 0.000 0.468 136 V N 4.118 124.110 119.914 0.129 0.000 2.432 136 V HA 0.230 4.350 4.120 0.000 0.000 0.271 136 V C 0.791 176.923 176.094 0.062 0.000 1.046 136 V CA -0.539 61.873 62.300 0.186 0.000 0.945 136 V CB 0.933 32.857 31.823 0.168 0.000 0.992 136 V HN 0.961 nan 8.190 nan 0.000 0.471 137 S N 3.443 119.174 115.700 0.051 0.000 2.608 137 S HA 0.317 4.788 4.470 0.000 0.000 0.261 137 S C 0.129 174.682 174.600 -0.077 0.000 1.314 137 S CA -0.584 57.549 58.200 -0.111 0.000 0.992 137 S CB 1.213 64.336 63.200 -0.128 0.000 0.935 137 S HN 0.515 nan 8.310 nan 0.000 0.564 138 V N 3.417 123.250 119.914 -0.135 0.000 2.470 138 V HA 0.323 4.443 4.120 0.000 0.000 0.276 138 V C 0.449 176.513 176.094 -0.049 0.000 1.040 138 V CA 0.002 62.252 62.300 -0.083 0.000 1.008 138 V CB -0.307 31.454 31.823 -0.104 0.000 0.990 138 V HN 0.730 nan 8.190 nan 0.000 0.477 139 N N 1.314 120.004 118.700 -0.016 0.000 3.526 139 N HA 0.305 5.045 4.740 0.000 0.000 0.328 139 N C -0.492 175.023 175.510 0.008 0.000 1.601 139 N CA -0.465 52.584 53.050 -0.002 0.000 0.834 139 N CB 1.590 40.082 38.487 0.009 0.000 1.983 139 N HN 0.669 nan 8.380 nan 0.000 0.579 140 S N 0.542 116.248 115.700 0.012 0.000 2.566 140 S HA 0.130 4.600 4.470 0.000 0.000 0.280 140 S C -1.806 172.803 174.600 0.016 0.000 1.343 140 S CA -0.440 57.768 58.200 0.014 0.000 1.036 140 S CB 0.844 64.052 63.200 0.013 0.000 0.866 140 S HN 0.304 nan 8.310 nan 0.000 0.526 141 P HA -0.150 nan 4.420 nan 0.000 0.216 141 P C 1.541 178.851 177.300 0.016 0.000 1.153 141 P CA 1.414 64.525 63.100 0.019 0.000 0.858 141 P CB 0.044 31.756 31.700 0.019 0.000 0.789 142 E N 0.485 120.692 120.200 0.012 0.000 2.031 142 E HA -0.236 4.114 4.350 0.000 0.000 0.193 142 E C 2.077 178.680 176.600 0.004 0.000 0.994 142 E CA 1.703 58.107 56.400 0.007 0.000 0.800 142 E CB -0.934 28.769 29.700 0.005 0.000 0.752 142 E HN 0.241 nan 8.360 nan 0.000 0.447 143 E N -0.842 119.361 120.200 0.006 0.000 2.153 143 E HA -0.186 4.164 4.350 0.000 0.000 0.194 143 E C 2.102 178.707 176.600 0.007 0.000 0.988 143 E CA 1.244 57.646 56.400 0.003 0.000 0.811 143 E CB -0.096 29.610 29.700 0.010 0.000 0.746 143 E HN 0.344 nan 8.360 nan 0.000 0.466 144 M N -0.026 119.586 119.600 0.019 0.000 2.098 144 M HA -0.087 4.393 4.480 0.000 0.000 0.262 144 M C 2.494 178.814 176.300 0.032 0.000 1.072 144 M CA 1.364 56.685 55.300 0.035 0.000 1.133 144 M CB -0.171 32.450 32.600 0.036 0.000 1.344 144 M HN 0.202 nan 8.290 nan 0.000 0.414 145 A N 0.475 123.308 122.820 0.022 0.000 1.948 145 A HA -0.157 4.163 4.320 0.000 0.000 0.220 145 A C 2.297 179.879 177.584 -0.003 0.000 1.177 145 A CA 2.174 54.221 52.037 0.016 0.000 0.636 145 A CB -0.923 18.085 19.000 0.013 0.000 0.815 145 A HN 0.540 nan 8.150 nan 0.000 0.449 146 A N -0.233 122.575 122.820 -0.020 0.000 1.872 146 A HA -0.084 4.236 4.320 0.000 0.000 0.214 146 A C 1.766 179.284 177.584 -0.109 0.000 1.187 146 A CA 1.663 53.669 52.037 -0.051 0.000 0.614 146 A CB -0.523 18.449 19.000 -0.046 0.000 0.826 146 A HN 0.427 nan 8.150 nan 0.000 0.442 147 D N 0.414 120.739 120.400 -0.125 0.000 2.144 147 D HA -0.069 4.571 4.640 0.000 0.000 0.199 147 D C 2.182 178.344 176.300 -0.230 0.000 0.984 147 D CA 1.510 55.329 54.000 -0.301 0.000 0.834 147 D CB -0.447 40.286 40.800 -0.113 0.000 0.955 147 D HN 0.414 nan 8.370 nan 0.000 0.465 148 A N 0.775 123.595 122.820 0.001 0.000 1.883 148 A HA -0.243 4.078 4.320 0.000 0.000 0.217 148 A C 2.147 179.755 177.584 0.041 0.000 1.186 148 A CA 1.855 53.946 52.037 0.089 0.000 0.624 148 A CB -0.674 18.377 19.000 0.086 0.000 0.822 148 A HN 0.216 nan 8.150 nan 0.000 0.444 149 E N -0.521 119.672 120.200 -0.012 0.000 2.038 149 E HA -0.269 4.081 4.350 0.000 0.000 0.195 149 E C 2.000 178.572 176.600 -0.047 0.000 1.000 149 E CA 1.596 57.985 56.400 -0.018 0.000 0.803 149 E CB -0.195 29.486 29.700 -0.031 0.000 0.750 149 E HN 0.731 nan 8.360 nan 0.000 0.448 150 N N -0.942 117.673 118.700 -0.140 0.000 2.244 150 N HA -0.164 4.576 4.740 0.000 0.000 0.183 150 N C 1.422 176.840 175.510 -0.152 0.000 1.016 150 N CA 1.312 54.244 53.050 -0.197 0.000 0.866 150 N CB -0.085 38.201 38.487 -0.335 0.000 0.980 150 N HN 0.269 nan 8.380 nan 0.000 0.430 151 Y N -0.976 119.293 120.300 -0.051 0.000 2.420 151 Y HA 0.056 4.606 4.550 0.000 0.000 0.292 151 Y C 1.495 177.429 175.900 0.058 0.000 1.119 151 Y CA -0.376 57.640 58.100 -0.140 0.000 1.229 151 Y CB 0.196 38.440 38.460 -0.359 0.000 1.026 151 Y HN 0.099 nan 8.280 nan 0.000 0.554 152 L N 0.817 122.165 121.223 0.209 0.000 2.353 152 L HA -0.179 4.161 4.340 0.000 0.000 0.220 152 L C 1.820 178.731 176.870 0.067 0.000 1.133 152 L CA 1.457 56.407 54.840 0.183 0.000 0.798 152 L CB -0.744 41.387 42.059 0.120 0.000 0.922 152 L HN 0.117 nan 8.230 nan 0.000 0.445 153 K N -0.971 119.447 120.400 0.031 0.000 2.280 153 K HA -0.173 4.147 4.320 0.000 0.000 0.202 153 K C 1.829 178.386 176.600 -0.071 0.000 1.047 153 K CA 0.967 57.243 56.287 -0.018 0.000 0.942 153 K CB -0.021 32.468 32.500 -0.018 0.000 0.739 153 K HN 0.493 nan 8.250 nan 0.000 0.457 154 Q N -1.207 118.515 119.800 -0.129 0.000 2.432 154 Q HA 0.033 4.373 4.340 0.000 0.000 0.205 154 Q C 0.956 176.675 176.000 -0.468 0.000 0.945 154 Q CA 0.753 56.372 55.803 -0.306 0.000 0.924 154 Q CB 0.796 29.290 28.738 -0.407 0.000 1.016 154 Q HN 0.518 nan 8.270 nan 0.000 0.503 155 G N 0.030 108.593 108.800 -0.396 0.000 2.205 155 G HA2 -0.192 3.768 3.960 0.000 0.000 0.180 155 G HA3 -0.192 3.768 3.960 0.000 0.000 0.180 155 G C -0.132 174.653 174.900 -0.192 0.000 1.004 155 G CA -0.747 44.194 45.100 -0.266 0.000 0.670 155 G HN 0.211 nan 8.290 nan 0.000 0.496 156 F N 0.790 120.772 119.950 0.054 0.000 2.602 156 F HA 0.419 4.946 4.527 0.000 0.000 0.367 156 F C 1.613 177.453 175.800 0.067 0.000 1.126 156 F CA 0.724 58.772 58.000 0.079 0.000 1.321 156 F CB 0.782 39.847 39.000 0.109 0.000 1.094 156 F HN 0.073 nan 8.300 nan 0.000 0.594 157 Q N 0.458 120.411 119.800 0.256 0.000 2.317 157 Q HA 0.186 4.526 4.340 0.000 0.000 0.220 157 Q C -0.496 175.591 176.000 0.146 0.000 0.873 157 Q CA 0.482 56.379 55.803 0.157 0.000 0.936 157 Q CB 0.795 29.601 28.738 0.115 0.000 1.105 157 Q HN 0.691 nan 8.270 nan 0.000 0.520 158 T N 0.119 114.778 114.554 0.175 0.000 2.881 158 T HA 0.555 4.905 4.350 0.000 0.000 0.290 158 T C -1.040 173.728 174.700 0.113 0.000 1.000 158 T CA -0.554 61.617 62.100 0.118 0.000 0.978 158 T CB 1.209 70.131 68.868 0.090 0.000 0.997 158 T HN 0.026 nan 8.240 nan 0.000 0.443 159 L N 2.546 123.821 121.223 0.086 0.000 2.334 159 L HA 0.604 4.945 4.340 0.000 0.000 0.276 159 L C 0.033 176.925 176.870 0.037 0.000 1.014 159 L CA -1.014 53.870 54.840 0.072 0.000 0.815 159 L CB 2.001 44.123 42.059 0.106 0.000 1.268 159 L HN 0.447 nan 8.230 nan 0.000 0.428 160 K N 3.989 124.395 120.400 0.011 0.000 2.293 160 K HA 0.482 4.802 4.320 0.000 0.000 0.267 160 K C -1.092 175.509 176.600 0.002 0.000 1.010 160 K CA -0.563 55.717 56.287 -0.012 0.000 0.875 160 K CB 0.844 33.314 32.500 -0.051 0.000 1.106 160 K HN 0.388 nan 8.250 nan 0.000 0.450 161 I N 4.685 125.256 120.570 0.002 0.000 2.339 161 I HA 0.273 4.443 4.170 0.000 0.000 0.290 161 I C -0.007 176.090 176.117 -0.033 0.000 0.994 161 I CA -0.897 60.406 61.300 0.005 0.000 1.191 161 I CB 1.178 39.194 38.000 0.028 0.000 1.343 161 I HN 0.497 nan 8.210 nan 0.000 0.458 162 K N 5.954 126.318 120.400 -0.060 0.000 2.297 162 K HA 0.471 4.791 4.320 0.000 0.000 0.286 162 K C -0.042 176.498 176.600 -0.099 0.000 1.053 162 K CA -0.160 56.057 56.287 -0.116 0.000 0.940 162 K CB 1.927 34.315 32.500 -0.188 0.000 1.019 162 K HN 0.603 nan 8.250 nan 0.000 0.475 163 V N -1.712 118.120 119.914 -0.136 0.000 3.145 163 V HA 0.867 4.987 4.120 0.000 0.000 0.311 163 V C 0.660 176.623 176.094 -0.217 0.000 1.238 163 V CA -0.069 62.169 62.300 -0.103 0.000 1.066 163 V CB 1.393 33.219 31.823 0.004 0.000 1.144 163 V HN 0.857 nan 8.190 nan 0.000 0.465 164 G N 0.214 108.936 108.800 -0.129 0.000 2.131 164 G HA2 -0.241 3.719 3.960 0.000 0.000 0.223 164 G HA3 -0.241 3.719 3.960 0.000 0.000 0.223 164 G C 0.555 175.406 174.900 -0.081 0.000 0.990 164 G CA 0.711 45.673 45.100 -0.230 0.000 0.671 164 G HN 1.108 nan 8.290 nan 0.000 0.521 165 K N -0.159 120.226 120.400 -0.026 0.000 2.168 165 K HA 0.061 4.382 4.320 0.000 0.000 0.201 165 K C 1.828 178.442 176.600 0.025 0.000 1.049 165 K CA 1.417 57.692 56.287 -0.020 0.000 0.974 165 K CB 0.076 32.552 32.500 -0.040 0.000 0.792 165 K HN 0.528 nan 8.250 nan 0.000 0.463 166 D N -0.184 120.248 120.400 0.053 0.000 3.168 166 D HA -0.009 4.631 4.640 0.000 0.000 0.219 166 D C -0.076 176.280 176.300 0.092 0.000 1.310 166 D CA -0.086 53.950 54.000 0.060 0.000 1.348 166 D CB -0.550 40.274 40.800 0.041 0.000 0.925 166 D HN 0.200 nan 8.370 nan 0.000 0.185 167 D N -1.093 119.358 120.400 0.086 0.000 2.374 167 D HA 0.296 4.937 4.640 0.000 0.000 0.239 167 D C 1.069 177.423 176.300 0.089 0.000 0.991 167 D CA -0.754 53.294 54.000 0.080 0.000 0.960 167 D CB 1.892 42.717 40.800 0.040 0.000 1.284 167 D HN -0.052 nan 8.370 nan 0.000 0.512 168 I N 0.558 121.145 120.570 0.029 0.000 2.252 168 I HA -0.156 4.014 4.170 0.000 0.000 0.245 168 I C 2.313 178.413 176.117 -0.029 0.000 1.102 168 I CA 1.337 62.608 61.300 -0.048 0.000 1.385 168 I CB -1.471 36.420 38.000 -0.182 0.000 1.064 168 I HN 0.735 nan 8.210 nan 0.000 0.414 169 A N 0.079 122.887 122.820 -0.019 0.000 1.929 169 A HA -0.150 4.170 4.320 0.000 0.000 0.216 169 A C 2.360 179.950 177.584 0.010 0.000 1.176 169 A CA 2.042 54.071 52.037 -0.013 0.000 0.628 169 A CB -0.963 18.029 19.000 -0.013 0.000 0.816 169 A HN 0.394 nan 8.150 nan 0.000 0.444 170 T N 0.227 114.796 114.554 0.025 0.000 2.833 170 T HA -0.112 4.238 4.350 0.000 0.000 0.269 170 T C 1.437 176.169 174.700 0.053 0.000 1.054 170 T CA 1.476 63.597 62.100 0.035 0.000 1.135 170 T CB -0.337 68.554 68.868 0.038 0.000 0.869 170 T HN 0.418 nan 8.240 nan 0.000 0.466 171 D N 0.919 121.367 120.400 0.080 0.000 2.117 171 D HA 0.034 4.674 4.640 0.000 0.000 0.198 171 D C 2.035 178.390 176.300 0.092 0.000 0.982 171 D CA 0.708 54.783 54.000 0.125 0.000 0.828 171 D CB -0.250 40.699 40.800 0.248 0.000 0.967 171 D HN 0.356 nan 8.370 nan 0.000 0.464 172 I N 0.929 121.530 120.570 0.051 0.000 2.315 172 I HA -0.211 3.959 4.170 0.000 0.000 0.248 172 I C 2.422 178.557 176.117 0.029 0.000 1.117 172 I CA 0.765 62.082 61.300 0.029 0.000 1.404 172 I CB -0.112 37.883 38.000 -0.007 0.000 1.071 172 I HN -0.088 nan 8.210 nan 0.000 0.419 173 A N 1.046 123.882 122.820 0.026 0.000 1.877 173 A HA -0.228 4.093 4.320 0.000 0.000 0.216 173 A C 2.373 179.974 177.584 0.028 0.000 1.186 173 A CA 1.615 53.665 52.037 0.022 0.000 0.620 173 A CB -0.593 18.419 19.000 0.019 0.000 0.822 173 A HN 0.281 nan 8.150 nan 0.000 0.443 174 R N -0.552 119.970 120.500 0.037 0.000 2.096 174 R HA -0.151 4.189 4.340 0.000 0.000 0.240 174 R C 1.984 178.308 176.300 0.041 0.000 1.139 174 R CA 1.750 57.873 56.100 0.038 0.000 0.952 174 R CB -0.487 29.840 30.300 0.045 0.000 0.854 174 R HN 0.479 nan 8.270 nan 0.000 0.436 175 I N 0.688 121.288 120.570 0.049 0.000 2.202 175 I HA -0.220 3.950 4.170 0.000 0.000 0.242 175 I C 2.426 178.565 176.117 0.037 0.000 1.091 175 I CA 1.325 62.654 61.300 0.049 0.000 1.368 175 I CB -1.275 36.761 38.000 0.061 0.000 1.058 175 I HN 0.160 nan 8.210 nan 0.000 0.410 176 Q N 1.371 121.189 119.800 0.031 0.000 2.096 176 Q HA -0.283 4.057 4.340 0.000 0.000 0.208 176 Q C 2.148 178.161 176.000 0.022 0.000 0.993 176 Q CA 2.445 58.261 55.803 0.023 0.000 0.862 176 Q CB -0.258 28.490 28.738 0.016 0.000 0.915 176 Q HN 0.488 nan 8.270 nan 0.000 0.416 177 E N -0.566 119.648 120.200 0.023 0.000 2.072 177 E HA -0.102 4.248 4.350 0.000 0.000 0.191 177 E C 1.813 178.426 176.600 0.023 0.000 0.985 177 E CA 1.392 57.804 56.400 0.020 0.000 0.801 177 E CB -0.319 29.392 29.700 0.018 0.000 0.750 177 E HN 0.537 nan 8.360 nan 0.000 0.452 178 I N 0.262 120.850 120.570 0.029 0.000 2.179 178 I HA -0.262 3.908 4.170 0.000 0.000 0.242 178 I C 2.721 178.857 176.117 0.033 0.000 1.088 178 I CA 0.984 62.304 61.300 0.034 0.000 1.357 178 I CB -0.342 37.684 38.000 0.044 0.000 1.051 178 I HN 0.072 nan 8.210 nan 0.000 0.409 179 R N 1.419 121.939 120.500 0.032 0.000 2.091 179 R HA -0.223 4.118 4.340 0.000 0.000 0.238 179 R C 2.309 178.623 176.300 0.024 0.000 1.136 179 R CA 1.980 58.098 56.100 0.030 0.000 0.959 179 R CB -0.392 29.925 30.300 0.028 0.000 0.856 179 R HN 0.356 nan 8.270 nan 0.000 0.437 180 K N 0.372 120.785 120.400 0.021 0.000 2.097 180 K HA -0.163 4.157 4.320 0.000 0.000 0.206 180 K C 1.988 178.598 176.600 0.016 0.000 1.049 180 K CA 1.741 58.038 56.287 0.017 0.000 0.933 180 K CB -0.278 32.231 32.500 0.014 0.000 0.717 180 K HN -0.081 nan 8.250 nan 0.000 0.442 181 R N -0.363 120.147 120.500 0.018 0.000 2.193 181 R HA 0.120 4.461 4.340 0.000 0.000 0.213 181 R C 1.746 178.057 176.300 0.019 0.000 1.055 181 R CA 0.732 56.842 56.100 0.016 0.000 0.995 181 R CB 0.075 30.384 30.300 0.015 0.000 0.893 181 R HN 0.215 nan 8.270 nan 0.000 0.459 182 V N -1.295 118.634 119.914 0.026 0.000 3.212 182 V HA 0.423 4.543 4.120 0.000 0.000 0.244 182 V C 0.432 176.545 176.094 0.030 0.000 1.151 182 V CA 1.160 63.479 62.300 0.032 0.000 1.119 182 V CB 0.743 32.592 31.823 0.043 0.000 0.838 182 V HN 0.558 nan 8.190 nan 0.000 0.470 183 G N -0.130 108.686 108.800 0.027 0.000 2.423 183 G HA2 -0.102 3.858 3.960 0.000 0.000 0.684 183 G HA3 -0.102 3.858 3.960 0.000 0.000 0.684 183 G C 0.316 175.231 174.900 0.026 0.000 1.309 183 G CA 0.133 45.248 45.100 0.024 0.000 0.950 183 G HN 0.850 nan 8.290 nan 0.000 0.587 184 S N -0.832 114.882 115.700 0.023 0.000 2.603 184 S HA 0.412 4.882 4.470 0.000 0.000 0.220 184 S C 2.174 176.790 174.600 0.026 0.000 0.967 184 S CA 1.317 59.531 58.200 0.023 0.000 0.920 184 S CB 0.438 63.649 63.200 0.019 0.000 0.773 184 S HN 1.990 nan 8.310 nan 0.000 0.529 185 A N 2.114 124.952 122.820 0.029 0.000 1.878 185 A HA 0.368 4.689 4.320 0.000 0.000 0.213 185 A C 1.296 178.904 177.584 0.041 0.000 1.192 185 A CA 0.737 52.793 52.037 0.032 0.000 0.619 185 A CB -1.004 18.014 19.000 0.030 0.000 0.837 185 A HN 0.903 nan 8.150 nan 0.000 0.446 186 V N -0.558 119.385 119.914 0.048 0.000 2.715 186 V HA 0.371 4.491 4.120 0.000 0.000 0.299 186 V C -0.287 175.841 176.094 0.056 0.000 1.054 186 V CA -0.863 61.474 62.300 0.062 0.000 1.077 186 V CB 0.291 32.161 31.823 0.077 0.000 0.972 186 V HN 0.361 nan 8.190 nan 0.000 0.484 187 K N 4.754 125.189 120.400 0.059 0.000 2.218 187 K HA 0.630 4.950 4.320 0.000 0.000 0.276 187 K C -0.676 175.954 176.600 0.049 0.000 1.022 187 K CA -0.263 56.053 56.287 0.048 0.000 0.946 187 K CB 1.101 33.627 32.500 0.043 0.000 1.000 187 K HN 0.709 nan 8.250 nan 0.000 0.468 188 L N 2.924 124.171 121.223 0.040 0.000 2.341 188 L HA 0.498 4.839 4.340 0.000 0.000 0.278 188 L C -0.191 176.696 176.870 0.028 0.000 1.005 188 L CA -0.779 54.084 54.840 0.039 0.000 0.818 188 L CB 1.827 43.912 42.059 0.043 0.000 1.259 188 L HN 0.467 nan 8.230 nan 0.000 0.418 189 R N 2.898 123.409 120.500 0.019 0.000 2.514 189 R HA 0.727 5.067 4.340 0.000 0.000 0.301 189 R C -1.175 175.126 176.300 0.002 0.000 0.962 189 R CA -0.579 55.522 56.100 0.002 0.000 0.882 189 R CB 1.764 32.054 30.300 -0.017 0.000 1.143 189 R HN 0.509 nan 8.270 nan 0.000 0.452 190 L N 1.738 122.962 121.223 0.002 0.000 2.331 190 L HA 0.481 4.821 4.340 0.000 0.000 0.275 190 L C -0.656 176.177 176.870 -0.061 0.000 1.022 190 L CA -0.776 54.058 54.840 -0.009 0.000 0.812 190 L CB 1.811 43.897 42.059 0.044 0.000 1.257 190 L HN 0.530 nan 8.230 nan 0.000 0.435 191 D N 1.107 121.441 120.400 -0.110 0.000 2.479 191 D HA 0.407 5.047 4.640 0.000 0.000 0.246 191 D C 0.001 176.144 176.300 -0.261 0.000 1.336 191 D CA -0.368 53.537 54.000 -0.158 0.000 0.967 191 D CB 2.172 42.904 40.800 -0.113 0.000 1.275 191 D HN 0.563 nan 8.370 nan 0.000 0.577 192 A N 3.566 126.136 122.820 -0.418 0.000 2.238 192 A HA 0.118 4.438 4.320 0.000 0.000 0.210 192 A C 0.764 178.070 177.584 -0.463 0.000 1.179 192 A CA -0.108 51.525 52.037 -0.674 0.000 0.827 192 A CB -0.239 17.881 19.000 -1.466 0.000 0.856 192 A HN 0.655 nan 8.150 nan 0.000 0.488 193 N N 0.569 119.092 118.700 -0.294 0.000 2.667 193 N HA -0.221 4.519 4.740 0.000 0.000 0.263 193 N C -0.307 175.093 175.510 -0.183 0.000 1.038 193 N CA 1.291 54.225 53.050 -0.194 0.000 0.749 193 N CB -1.501 36.890 38.487 -0.160 0.000 0.892 193 N HN 0.767 nan 8.380 nan 0.000 0.546 194 Q N -3.591 116.105 119.800 -0.173 0.000 2.468 194 Q HA -0.257 4.083 4.340 0.000 0.000 0.256 194 Q C 1.263 177.218 176.000 -0.076 0.000 0.984 194 Q CA 1.250 56.992 55.803 -0.103 0.000 1.110 194 Q CB -1.810 26.868 28.738 -0.100 0.000 1.527 194 Q HN 0.682 nan 8.270 nan 0.000 0.535 195 G N -1.240 107.437 108.800 -0.205 0.000 2.712 195 G HA2 -0.010 3.950 3.960 0.000 0.000 0.212 195 G HA3 -0.010 3.950 3.960 0.000 0.000 0.212 195 G C -0.132 174.803 174.900 0.059 0.000 1.142 195 G CA 0.011 45.023 45.100 -0.147 0.000 0.789 195 G HN 0.211 nan 8.290 nan 0.000 0.535 196 W N 0.579 121.894 121.300 0.024 0.000 2.689 196 W HA 0.644 5.305 4.660 0.000 0.000 0.340 196 W C 0.192 176.728 176.519 0.027 0.000 1.060 196 W CA -2.112 55.244 57.345 0.020 0.000 1.218 196 W CB 0.730 30.197 29.460 0.012 0.000 1.410 196 W HN -0.153 nan 8.180 nan 0.000 0.528 197 R N 2.029 122.675 120.500 0.242 0.000 2.738 197 R HA 0.074 4.414 4.340 0.000 0.000 0.268 197 R C -1.280 175.100 176.300 0.134 0.000 1.062 197 R CA -0.951 55.234 56.100 0.141 0.000 1.158 197 R CB 0.025 30.371 30.300 0.077 0.000 1.046 197 R HN 0.080 nan 8.270 nan 0.000 0.493 198 P HA -0.237 nan 4.420 nan 0.000 0.216 198 P C 0.748 178.069 177.300 0.035 0.000 1.153 198 P CA 1.449 64.595 63.100 0.076 0.000 0.858 198 P CB 0.183 31.916 31.700 0.054 0.000 0.789 199 K N 0.097 120.505 120.400 0.013 0.000 2.026 199 K HA -0.213 4.107 4.320 0.000 0.000 0.208 199 K C 2.229 178.792 176.600 -0.061 0.000 1.048 199 K CA 1.586 57.861 56.287 -0.019 0.000 0.929 199 K CB -0.354 32.136 32.500 -0.017 0.000 0.713 199 K HN 0.007 nan 8.250 nan 0.000 0.439 200 E N -0.296 119.864 120.200 -0.067 0.000 2.118 200 E HA -0.221 4.129 4.350 0.000 0.000 0.195 200 E C 1.711 178.102 176.600 -0.347 0.000 0.992 200 E CA 1.149 57.447 56.400 -0.171 0.000 0.804 200 E CB -0.107 29.532 29.700 -0.102 0.000 0.741 200 E HN 0.447 nan 8.360 nan 0.000 0.458 201 A N 0.342 123.046 122.820 -0.193 0.000 1.873 201 A HA -0.108 4.212 4.320 0.000 0.000 0.215 201 A C 2.413 179.889 177.584 -0.181 0.000 1.186 201 A CA 1.259 53.179 52.037 -0.195 0.000 0.616 201 A CB -0.720 18.436 19.000 0.261 0.000 0.823 201 A HN 0.216 nan 8.150 nan 0.000 0.442 202 V N 0.018 119.884 119.914 -0.079 0.000 2.380 202 V HA -0.261 3.859 4.120 0.000 0.000 0.251 202 V C 2.759 178.791 176.094 -0.103 0.000 1.063 202 V CA 2.561 64.825 62.300 -0.061 0.000 1.055 202 V CB -1.130 30.674 31.823 -0.031 0.000 0.657 202 V HN 0.634 nan 8.190 nan 0.000 0.455 203 T N -0.017 114.450 114.554 -0.145 0.000 2.737 203 T HA -0.096 4.255 4.350 0.000 0.000 0.265 203 T C 2.037 176.621 174.700 -0.194 0.000 1.038 203 T CA 1.528 63.538 62.100 -0.150 0.000 1.144 203 T CB -0.365 68.412 68.868 -0.151 0.000 0.866 203 T HN 0.576 nan 8.240 nan 0.000 0.434 204 A N 0.925 123.548 122.820 -0.328 0.000 1.898 204 A HA 0.039 4.360 4.320 0.000 0.000 0.216 204 A C 2.242 179.688 177.584 -0.231 0.000 1.181 204 A CA 1.114 52.926 52.037 -0.376 0.000 0.620 204 A CB -0.682 17.842 19.000 -0.793 0.000 0.819 204 A HN 0.523 nan 8.150 nan 0.000 0.442 205 I N -1.242 119.214 120.570 -0.190 0.000 2.439 205 I HA -0.152 4.018 4.170 0.000 0.000 0.251 205 I C 2.609 178.699 176.117 -0.044 0.000 1.139 205 I CA 0.710 61.974 61.300 -0.059 0.000 1.438 205 I CB -0.231 37.770 38.000 0.001 0.000 1.085 205 I HN 0.216 nan 8.210 nan 0.000 0.427 206 R N 0.822 121.285 120.500 -0.062 0.000 2.148 206 R HA -0.060 4.280 4.340 0.000 0.000 0.223 206 R C 2.110 178.385 176.300 -0.043 0.000 1.088 206 R CA 0.738 56.812 56.100 -0.043 0.000 0.985 206 R CB -0.116 30.157 30.300 -0.044 0.000 0.880 206 R HN 0.385 nan 8.270 nan 0.000 0.451 207 K N 0.242 120.606 120.400 -0.060 0.000 2.062 207 K HA -0.009 4.311 4.320 0.000 0.000 0.205 207 K C 2.088 178.669 176.600 -0.032 0.000 1.051 207 K CA 1.108 57.365 56.287 -0.050 0.000 0.941 207 K CB -0.004 32.455 32.500 -0.068 0.000 0.719 207 K HN 0.126 nan 8.250 nan 0.000 0.440 208 M N 0.513 120.096 119.600 -0.028 0.000 2.229 208 M HA -0.129 4.351 4.480 0.000 0.000 0.264 208 M C 1.754 178.055 176.300 0.000 0.000 1.063 208 M CA 1.449 56.746 55.300 -0.005 0.000 1.114 208 M CB -0.083 32.524 32.600 0.012 0.000 1.387 208 M HN 0.130 nan 8.290 nan 0.000 0.420 209 E N 0.463 120.660 120.200 -0.004 0.000 2.072 209 E HA -0.175 4.175 4.350 0.000 0.000 0.191 209 E C 1.298 177.896 176.600 -0.003 0.000 0.985 209 E CA 1.099 57.498 56.400 -0.001 0.000 0.801 209 E CB -0.003 29.695 29.700 -0.003 0.000 0.750 209 E HN 0.459 nan 8.360 nan 0.000 0.452 210 D N 0.158 120.553 120.400 -0.008 0.000 2.317 210 D HA -0.038 4.602 4.640 0.000 0.000 0.211 210 D C 1.360 177.657 176.300 -0.006 0.000 0.966 210 D CA 0.660 54.656 54.000 -0.008 0.000 0.876 210 D CB -0.002 40.791 40.800 -0.013 0.000 0.927 210 D HN 0.119 nan 8.370 nan 0.000 0.519 211 A N 0.091 122.908 122.820 -0.005 0.000 2.238 211 A HA 0.401 4.722 4.320 0.000 0.000 0.208 211 A C 1.683 179.269 177.584 0.003 0.000 1.177 211 A CA 0.741 52.778 52.037 -0.001 0.000 0.804 211 A CB -0.466 18.534 19.000 -0.001 0.000 0.823 211 A HN 0.199 nan 8.150 nan 0.000 0.482 212 G N -0.606 108.197 108.800 0.004 0.000 2.295 212 G HA2 -0.235 3.725 3.960 0.000 0.000 0.287 212 G HA3 -0.235 3.725 3.960 0.000 0.000 0.287 212 G C 0.516 175.423 174.900 0.011 0.000 1.055 212 G CA 0.470 45.574 45.100 0.007 0.000 0.922 212 G HN 0.468 nan 8.290 nan 0.000 0.503 213 L N -0.221 121.010 121.223 0.014 0.000 2.509 213 L HA 0.288 4.628 4.340 0.000 0.000 0.222 213 L C 2.165 179.048 176.870 0.023 0.000 1.123 213 L CA 0.735 55.587 54.840 0.019 0.000 0.856 213 L CB -0.110 41.962 42.059 0.022 0.000 0.985 213 L HN 1.069 nan 8.230 nan 0.000 0.456 214 G N 1.434 110.246 108.800 0.020 0.000 2.272 214 G HA2 -0.250 3.710 3.960 0.000 0.000 0.280 214 G HA3 -0.250 3.710 3.960 0.000 0.000 0.280 214 G C 0.164 175.078 174.900 0.024 0.000 1.067 214 G CA -0.316 44.796 45.100 0.020 0.000 0.902 214 G HN 0.150 nan 8.290 nan 0.000 0.500 215 I N 0.621 121.208 120.570 0.027 0.000 2.533 215 I HA 0.088 4.258 4.170 0.000 0.000 0.284 215 I C 1.472 177.604 176.117 0.025 0.000 1.109 215 I CA 0.196 61.516 61.300 0.032 0.000 1.412 215 I CB 0.932 38.959 38.000 0.045 0.000 1.396 215 I HN 0.520 nan 8.210 nan 0.000 0.543 216 E N 6.043 126.255 120.200 0.020 0.000 2.047 216 E HA -0.118 4.232 4.350 0.000 0.000 0.191 216 E C -0.254 176.349 176.600 0.005 0.000 0.987 216 E CA 1.192 57.598 56.400 0.010 0.000 0.799 216 E CB 0.387 30.090 29.700 0.005 0.000 0.752 216 E HN 0.588 nan 8.360 nan 0.000 0.449 217 L N -4.010 117.218 121.223 0.007 0.000 2.838 217 L HA 0.515 4.855 4.340 0.000 0.000 0.266 217 L C -1.366 175.514 176.870 0.016 0.000 1.040 217 L CA -1.140 53.703 54.840 0.006 0.000 0.906 217 L CB 1.769 43.819 42.059 -0.016 0.000 1.501 217 L HN -0.324 nan 8.230 nan 0.000 0.407 218 V N 0.263 120.190 119.914 0.022 0.000 2.483 218 V HA 0.483 4.603 4.120 0.000 0.000 0.297 218 V C -0.392 175.697 176.094 -0.009 0.000 1.027 218 V CA -0.368 61.948 62.300 0.027 0.000 0.855 218 V CB 1.512 33.398 31.823 0.106 0.000 0.995 218 V HN 0.805 nan 8.190 nan 0.000 0.424 219 E N 2.743 122.913 120.200 -0.050 0.000 2.289 219 E HA 0.265 4.616 4.350 0.000 0.000 0.278 219 E C -0.074 176.473 176.600 -0.089 0.000 1.032 219 E CA -0.407 55.953 56.400 -0.067 0.000 0.854 219 E CB 0.670 30.321 29.700 -0.083 0.000 1.046 219 E HN 0.622 nan 8.360 nan 0.000 0.409 220 Q N 2.858 122.623 119.800 -0.058 0.000 2.410 220 Q HA -0.186 4.155 4.340 0.000 0.000 0.369 220 Q C -1.949 173.992 176.000 -0.098 0.000 1.342 220 Q CA 0.214 55.983 55.803 -0.057 0.000 1.133 220 Q CB -0.257 28.443 28.738 -0.063 0.000 1.288 220 Q HN 0.389 nan 8.270 nan 0.000 0.320 221 P HA -0.092 nan 4.420 nan 0.000 0.217 221 P C 0.540 177.863 177.300 0.037 0.000 1.151 221 P CA 1.513 64.601 63.100 -0.019 0.000 0.828 221 P CB 0.037 31.892 31.700 0.258 0.000 0.788 222 V N -3.589 116.368 119.914 0.072 0.000 3.096 222 V HA 0.499 4.619 4.120 0.000 0.000 0.319 222 V C 0.278 176.423 176.094 0.084 0.000 1.103 222 V CA -1.425 60.939 62.300 0.107 0.000 1.016 222 V CB 0.489 32.389 31.823 0.128 0.000 1.090 222 V HN -0.035 nan 8.190 nan 0.000 0.449 223 H N 1.849 120.935 119.070 0.026 0.000 3.134 223 H HA 0.046 4.602 4.556 0.000 0.000 0.326 223 H C 1.601 176.940 175.328 0.019 0.000 1.017 223 H CA 1.365 57.423 56.048 0.017 0.000 1.359 223 H CB 0.941 30.715 29.762 0.019 0.000 1.300 223 H HN 0.869 nan 8.280 nan 0.000 0.596 224 K N 2.677 122.905 120.400 -0.286 0.000 2.148 224 K HA -0.146 4.174 4.320 0.000 0.000 0.204 224 K C 0.454 177.066 176.600 0.020 0.000 1.050 224 K CA 1.753 57.976 56.287 -0.107 0.000 0.942 224 K CB 0.278 32.692 32.500 -0.143 0.000 0.724 224 K HN 0.552 nan 8.250 nan 0.000 0.446 225 D N 1.269 121.759 120.400 0.150 0.000 2.348 225 D HA -0.048 4.592 4.640 0.000 0.000 0.211 225 D C -0.087 176.298 176.300 0.142 0.000 0.998 225 D CA 0.654 54.755 54.000 0.168 0.000 0.873 225 D CB -0.076 40.859 40.800 0.224 0.000 0.925 225 D HN 0.204 nan 8.370 nan 0.000 0.524 226 D N 0.931 121.433 120.400 0.170 0.000 2.558 226 D HA 0.016 4.657 4.640 0.000 0.000 0.221 226 D C 1.233 177.580 176.300 0.077 0.000 1.143 226 D CA -0.235 53.828 54.000 0.105 0.000 1.010 226 D CB 0.210 41.076 40.800 0.111 0.000 1.068 226 D HN -0.074 nan 8.370 nan 0.000 0.511 227 L N 2.924 124.183 121.223 0.061 0.000 2.056 227 L HA -0.038 4.302 4.340 0.000 0.000 0.207 227 L C 2.136 179.030 176.870 0.040 0.000 1.078 227 L CA 1.805 56.674 54.840 0.048 0.000 0.749 227 L CB -0.329 41.755 42.059 0.043 0.000 0.901 227 L HN 0.361 nan 8.230 nan 0.000 0.433 228 A N -0.969 121.872 122.820 0.036 0.000 1.969 228 A HA -0.029 4.291 4.320 0.000 0.000 0.218 228 A C 2.297 179.900 177.584 0.033 0.000 1.169 228 A CA 1.342 53.396 52.037 0.029 0.000 0.635 228 A CB -1.344 17.671 19.000 0.024 0.000 0.810 228 A HN 0.498 nan 8.150 nan 0.000 0.445 229 G N -0.314 108.511 108.800 0.042 0.000 2.408 229 G HA2 -0.086 3.874 3.960 0.000 0.000 0.217 229 G HA3 -0.086 3.874 3.960 0.000 0.000 0.217 229 G C 1.460 176.393 174.900 0.055 0.000 1.150 229 G CA 1.069 46.198 45.100 0.049 0.000 0.776 229 G HN 0.437 nan 8.290 nan 0.000 0.542 230 L N 0.728 121.984 121.223 0.055 0.000 2.046 230 L HA 0.089 4.429 4.340 0.000 0.000 0.208 230 L C 2.682 179.575 176.870 0.039 0.000 1.077 230 L CA 2.339 57.210 54.840 0.051 0.000 0.747 230 L CB -0.415 41.671 42.059 0.045 0.000 0.896 230 L HN 0.262 nan 8.230 nan 0.000 0.432 231 K N -0.366 120.052 120.400 0.031 0.000 2.057 231 K HA -0.271 4.050 4.320 0.000 0.000 0.207 231 K C 2.300 178.912 176.600 0.021 0.000 1.049 231 K CA 1.801 58.100 56.287 0.021 0.000 0.931 231 K CB -0.165 32.345 32.500 0.017 0.000 0.714 231 K HN 0.269 nan 8.250 nan 0.000 0.440 232 K N 0.163 120.578 120.400 0.025 0.000 2.032 232 K HA -0.145 4.176 4.320 0.000 0.000 0.209 232 K C 1.761 178.376 176.600 0.024 0.000 1.048 232 K CA 1.805 58.105 56.287 0.022 0.000 0.927 232 K CB -0.010 32.505 32.500 0.024 0.000 0.712 232 K HN 0.038 nan 8.250 nan 0.000 0.441 233 V N 0.559 120.495 119.914 0.037 0.000 2.379 233 V HA -0.196 3.924 4.120 0.000 0.000 0.245 233 V C 2.188 178.303 176.094 0.035 0.000 1.044 233 V CA 2.180 64.506 62.300 0.043 0.000 1.036 233 V CB -0.621 31.247 31.823 0.075 0.000 0.664 233 V HN 0.453 nan 8.190 nan 0.000 0.453 234 T N 0.024 114.596 114.554 0.032 0.000 2.665 234 T HA -0.221 4.129 4.350 0.000 0.000 0.268 234 T C 1.594 176.302 174.700 0.014 0.000 1.035 234 T CA 1.949 64.062 62.100 0.022 0.000 1.151 234 T CB -0.364 68.513 68.868 0.015 0.000 0.862 234 T HN 0.463 nan 8.240 nan 0.000 0.438 235 D N 0.658 121.065 120.400 0.012 0.000 2.317 235 D HA 0.161 4.802 4.640 0.000 0.000 0.211 235 D C 1.894 178.197 176.300 0.005 0.000 0.966 235 D CA 0.514 54.517 54.000 0.006 0.000 0.876 235 D CB -0.124 40.679 40.800 0.005 0.000 0.927 235 D HN 0.420 nan 8.370 nan 0.000 0.519 236 A N 0.175 123.000 122.820 0.007 0.000 2.238 236 A HA 0.179 4.500 4.320 0.000 0.000 0.210 236 A C 1.096 178.681 177.584 0.001 0.000 1.179 236 A CA 0.466 52.505 52.037 0.003 0.000 0.827 236 A CB -0.009 18.991 19.000 0.001 0.000 0.856 236 A HN 0.250 nan 8.150 nan 0.000 0.488 237 T N -4.688 109.870 114.554 0.006 0.000 2.901 237 T HA 0.457 4.807 4.350 0.000 0.000 0.293 237 T C -0.420 174.284 174.700 0.007 0.000 1.084 237 T CA -0.419 61.684 62.100 0.006 0.000 1.008 237 T CB 1.557 70.432 68.868 0.012 0.000 1.170 237 T HN -0.048 nan 8.240 nan 0.000 0.509 238 D N 0.842 121.245 120.400 0.005 0.000 2.347 238 D HA 0.108 4.749 4.640 0.000 0.000 0.213 238 D C 0.425 176.730 176.300 0.008 0.000 0.985 238 D CA 0.649 54.652 54.000 0.005 0.000 0.879 238 D CB -0.016 40.786 40.800 0.003 0.000 0.919 238 D HN 0.578 nan 8.370 nan 0.000 0.526 239 T N 3.066 117.628 114.554 0.014 0.000 2.794 239 T HA 0.255 4.606 4.350 0.000 0.000 0.296 239 T C -2.434 172.277 174.700 0.019 0.000 0.949 239 T CA -1.338 60.774 62.100 0.020 0.000 1.101 239 T CB 1.578 70.466 68.868 0.033 0.000 0.905 239 T HN -0.120 nan 8.240 nan 0.000 0.516 240 P HA 0.118 nan 4.420 nan 0.000 0.264 240 P C -0.658 176.648 177.300 0.010 0.000 1.183 240 P CA -0.190 62.912 63.100 0.003 0.000 0.763 240 P CB 0.311 32.006 31.700 -0.008 0.000 0.807 241 I N 4.130 124.706 120.570 0.009 0.000 2.378 241 I HA 0.381 4.551 4.170 0.000 0.000 0.291 241 I C 0.172 176.288 176.117 -0.001 0.000 0.992 241 I CA -0.579 60.730 61.300 0.016 0.000 1.154 241 I CB 1.089 39.106 38.000 0.029 0.000 1.315 241 I HN 0.379 nan 8.210 nan 0.000 0.448 242 M N 5.718 125.312 119.600 -0.010 0.000 2.072 242 M HA 0.584 5.065 4.480 0.000 0.000 0.331 242 M C -0.145 176.141 176.300 -0.023 0.000 1.004 242 M CA -0.585 54.699 55.300 -0.025 0.000 0.952 242 M CB 1.296 33.870 32.600 -0.043 0.000 1.511 242 M HN 0.707 nan 8.290 nan 0.000 0.422 243 A N 3.612 126.423 122.820 -0.015 0.000 2.511 243 A HA 0.158 4.479 4.320 0.000 0.000 0.242 243 A C -0.085 177.489 177.584 -0.018 0.000 1.069 243 A CA 0.188 52.222 52.037 -0.006 0.000 0.763 243 A CB 0.172 19.177 19.000 0.008 0.000 1.001 243 A HN 0.960 nan 8.150 nan 0.000 0.498 244 D N 0.602 120.993 120.400 -0.016 0.000 3.054 244 D HA 0.043 4.683 4.640 0.000 0.000 0.209 244 D C 1.332 177.634 176.300 0.003 0.000 1.527 244 D CA 0.418 54.397 54.000 -0.035 0.000 1.427 244 D CB -0.294 40.471 40.800 -0.057 0.000 1.059 244 D HN 0.467 nan 8.370 nan 0.000 0.243 245 E N 0.221 120.441 120.200 0.033 0.000 2.338 245 E HA -0.048 4.302 4.350 0.000 0.000 0.197 245 E C 1.803 178.542 176.600 0.230 0.000 1.007 245 E CA 1.089 57.588 56.400 0.165 0.000 0.849 245 E CB -0.027 29.733 29.700 0.099 0.000 0.774 245 E HN 0.282 nan 8.360 nan 0.000 0.506 246 S N -0.726 115.044 115.700 0.115 0.000 2.522 246 S HA 0.022 4.492 4.470 0.000 0.000 0.227 246 S C 0.728 175.413 174.600 0.143 0.000 0.986 246 S CA -0.103 58.157 58.200 0.100 0.000 0.929 246 S CB 0.286 63.521 63.200 0.058 0.000 0.769 246 S HN -0.038 nan 8.310 nan 0.000 0.529 247 V N 2.080 122.098 119.914 0.174 0.000 2.380 247 V HA 0.480 4.600 4.120 0.000 0.000 0.286 247 V C -0.440 175.773 176.094 0.199 0.000 1.015 247 V CA -0.570 61.824 62.300 0.158 0.000 0.834 247 V CB 0.742 32.608 31.823 0.072 0.000 1.009 247 V HN 0.239 nan 8.190 nan 0.000 0.428 248 F N 1.773 121.721 119.950 -0.002 0.000 2.490 248 F HA 0.185 4.712 4.527 0.000 0.000 0.280 248 F C 1.601 177.398 175.800 -0.005 0.000 1.030 248 F CA 0.850 58.845 58.000 -0.008 0.000 1.367 248 F CB 0.413 39.405 39.000 -0.014 0.000 1.131 248 F HN 0.538 nan 8.300 nan 0.000 0.632 249 T N -3.007 111.670 114.554 0.206 0.000 2.949 249 T HA 0.370 4.720 4.350 0.000 0.000 0.287 249 T C -2.061 172.697 174.700 0.097 0.000 1.034 249 T CA -2.085 60.086 62.100 0.118 0.000 1.018 249 T CB 1.768 70.692 68.868 0.094 0.000 1.135 249 T HN -0.314 nan 8.240 nan 0.000 0.532 250 P HA -0.131 nan 4.420 nan 0.000 0.216 250 P C 1.627 179.002 177.300 0.124 0.000 1.154 250 P CA 1.012 64.170 63.100 0.098 0.000 0.865 250 P CB 0.061 31.808 31.700 0.079 0.000 0.789 251 R N 0.024 120.578 120.500 0.090 0.000 2.096 251 R HA -0.125 4.215 4.340 0.000 0.000 0.235 251 R C 2.268 178.651 176.300 0.138 0.000 1.127 251 R CA 1.716 57.867 56.100 0.085 0.000 0.968 251 R CB -1.008 29.311 30.300 0.033 0.000 0.861 251 R HN 0.209 nan 8.270 nan 0.000 0.440 252 Q N -0.917 118.952 119.800 0.116 0.000 2.172 252 Q HA 0.031 4.371 4.340 0.000 0.000 0.200 252 Q C 2.030 178.103 176.000 0.123 0.000 0.964 252 Q CA 1.274 57.146 55.803 0.114 0.000 0.855 252 Q CB -0.022 28.781 28.738 0.107 0.000 0.918 252 Q HN 0.464 nan 8.270 nan 0.000 0.444 253 A N 0.377 123.274 122.820 0.128 0.000 1.898 253 A HA -0.185 4.136 4.320 0.000 0.000 0.216 253 A C 1.817 179.469 177.584 0.113 0.000 1.181 253 A CA 0.932 53.031 52.037 0.103 0.000 0.620 253 A CB -0.730 18.329 19.000 0.097 0.000 0.819 253 A HN 0.445 nan 8.150 nan 0.000 0.442 254 F N 0.625 120.591 119.950 0.028 0.000 2.134 254 F HA -0.180 4.347 4.527 0.000 0.000 0.299 254 F C 2.264 178.076 175.800 0.021 0.000 1.097 254 F CA 2.223 60.237 58.000 0.024 0.000 1.264 254 F CB -0.091 38.923 39.000 0.024 0.000 1.001 254 F HN 0.415 nan 8.300 nan 0.000 0.479 255 E N -0.473 119.875 120.200 0.245 0.000 2.150 255 E HA -0.147 4.203 4.350 0.000 0.000 0.193 255 E C 2.103 178.726 176.600 0.039 0.000 0.985 255 E CA 1.203 57.695 56.400 0.153 0.000 0.814 255 E CB -0.144 29.644 29.700 0.146 0.000 0.752 255 E HN 0.285 nan 8.360 nan 0.000 0.466 256 V N 0.784 120.716 119.914 0.029 0.000 2.515 256 V HA -0.202 3.918 4.120 0.000 0.000 0.250 256 V C 2.168 178.236 176.094 -0.043 0.000 1.058 256 V CA 1.299 63.601 62.300 0.003 0.000 1.064 256 V CB -0.218 31.616 31.823 0.019 0.000 0.675 256 V HN 0.341 nan 8.190 nan 0.000 0.461 257 L N -0.423 120.742 121.223 -0.096 0.000 2.162 257 L HA -0.107 4.233 4.340 0.000 0.000 0.205 257 L C 2.593 179.346 176.870 -0.194 0.000 1.086 257 L CA 1.401 56.153 54.840 -0.147 0.000 0.778 257 L CB -0.543 41.398 42.059 -0.197 0.000 0.928 257 L HN 0.402 nan 8.230 nan 0.000 0.446 258 Q N 0.537 120.175 119.800 -0.271 0.000 2.050 258 Q HA -0.218 4.123 4.340 0.000 0.000 0.202 258 Q C 1.931 177.872 176.000 -0.098 0.000 0.980 258 Q CA 2.476 58.142 55.803 -0.230 0.000 0.840 258 Q CB -0.234 28.376 28.738 -0.214 0.000 0.898 258 Q HN 0.520 nan 8.270 nan 0.000 0.424 259 T N -2.154 112.365 114.554 -0.058 0.000 3.085 259 T HA 0.087 4.437 4.350 0.000 0.000 0.263 259 T C 0.329 175.013 174.700 -0.027 0.000 1.127 259 T CA 0.409 62.495 62.100 -0.025 0.000 1.103 259 T CB -0.224 68.643 68.868 -0.002 0.000 0.921 259 T HN 0.483 nan 8.240 nan 0.000 0.510 260 R N 0.424 120.899 120.500 -0.042 0.000 3.422 260 R HA -0.138 4.203 4.340 0.000 0.000 0.267 260 R C 0.753 177.043 176.300 -0.017 0.000 1.074 260 R CA 0.528 56.607 56.100 -0.034 0.000 0.718 260 R CB -2.612 27.669 30.300 -0.030 0.000 1.157 260 R HN 0.396 nan 8.270 nan 0.000 0.440 261 S N -0.712 114.981 115.700 -0.011 0.000 2.561 261 S HA 0.242 4.712 4.470 0.000 0.000 0.225 261 S C 0.723 175.326 174.600 0.005 0.000 0.977 261 S CA 0.615 58.816 58.200 0.003 0.000 0.926 261 S CB 0.525 63.732 63.200 0.012 0.000 0.769 261 S HN 0.657 nan 8.310 nan 0.000 0.533 262 A N 0.157 122.975 122.820 -0.004 0.000 2.610 262 A HA 0.576 4.896 4.320 0.000 0.000 0.291 262 A C -0.637 176.939 177.584 -0.013 0.000 1.086 262 A CA -0.598 51.437 52.037 -0.003 0.000 0.677 262 A CB 0.511 19.511 19.000 -0.001 0.000 1.278 262 A HN 0.037 nan 8.150 nan 0.000 0.414 263 D N -0.414 119.978 120.400 -0.013 0.000 2.301 263 D HA 0.246 4.887 4.640 0.000 0.000 0.206 263 D C 0.012 176.294 176.300 -0.029 0.000 0.979 263 D CA 1.213 55.201 54.000 -0.020 0.000 0.874 263 D CB 0.387 41.178 40.800 -0.016 0.000 0.968 263 D HN 0.395 nan 8.370 nan 0.000 0.510 264 L N 0.548 121.753 121.223 -0.030 0.000 2.465 264 L HA 0.460 4.800 4.340 0.000 0.000 0.257 264 L C -0.900 175.947 176.870 -0.037 0.000 0.988 264 L CA -0.712 54.103 54.840 -0.042 0.000 0.827 264 L CB 3.097 45.125 42.059 -0.053 0.000 1.397 264 L HN -0.294 nan 8.230 nan 0.000 0.410 265 I N 1.541 122.087 120.570 -0.041 0.000 2.474 265 I HA 0.315 4.485 4.170 0.000 0.000 0.294 265 I C -0.485 175.604 176.117 -0.047 0.000 1.005 265 I CA -0.618 60.663 61.300 -0.031 0.000 1.113 265 I CB 1.938 39.931 38.000 -0.012 0.000 1.289 265 I HN 0.530 nan 8.210 nan 0.000 0.436 266 N N 7.508 126.177 118.700 -0.052 0.000 2.420 266 N HA 0.362 5.102 4.740 0.000 0.000 0.249 266 N C -0.965 174.511 175.510 -0.057 0.000 1.033 266 N CA -0.159 52.851 53.050 -0.068 0.000 0.944 266 N CB 0.662 39.100 38.487 -0.082 0.000 1.113 266 N HN 0.477 nan 8.380 nan 0.000 0.502 267 I N 3.218 123.773 120.570 -0.024 0.000 2.331 267 I HA 0.250 4.420 4.170 0.000 0.000 0.292 267 I C 0.452 176.564 176.117 -0.007 0.000 0.998 267 I CA -0.403 60.898 61.300 0.002 0.000 1.267 267 I CB 0.942 39.011 38.000 0.115 0.000 1.386 267 I HN 0.194 nan 8.210 nan 0.000 0.476 268 K N 6.123 126.477 120.400 -0.077 0.000 2.371 268 K HA 0.440 4.760 4.320 0.000 0.000 0.251 268 K C 0.455 176.994 176.600 -0.101 0.000 0.934 268 K CA -0.802 55.441 56.287 -0.074 0.000 0.798 268 K CB 2.747 35.160 32.500 -0.143 0.000 1.204 268 K HN 0.536 nan 8.250 nan 0.000 0.427 269 L N 1.547 122.732 121.223 -0.064 0.000 2.141 269 L HA -0.153 4.187 4.340 0.000 0.000 0.209 269 L C 2.017 178.836 176.870 -0.084 0.000 1.094 269 L CA 1.101 55.885 54.840 -0.093 0.000 0.763 269 L CB -0.236 41.780 42.059 -0.071 0.000 0.908 269 L HN 0.676 nan 8.230 nan 0.000 0.437 270 M N -0.219 119.332 119.600 -0.082 0.000 2.175 270 M HA -0.164 4.316 4.480 0.000 0.000 0.264 270 M C 2.138 178.376 176.300 -0.103 0.000 1.063 270 M CA 1.628 56.887 55.300 -0.070 0.000 1.119 270 M CB -0.824 31.739 32.600 -0.061 0.000 1.377 270 M HN 0.186 nan 8.290 nan 0.000 0.415 271 K N -0.011 120.236 120.400 -0.255 0.000 2.031 271 K HA 0.027 4.347 4.320 0.000 0.000 0.205 271 K C 1.892 178.427 176.600 -0.109 0.000 1.049 271 K CA 1.373 57.368 56.287 -0.487 0.000 0.939 271 K CB -0.191 31.746 32.500 -0.938 0.000 0.717 271 K HN 0.264 nan 8.250 nan 0.000 0.438 272 A N 0.501 123.257 122.820 -0.106 0.000 2.235 272 A HA 0.126 4.446 4.320 0.000 0.000 0.208 272 A C 1.380 178.954 177.584 -0.016 0.000 1.172 272 A CA 0.965 52.977 52.037 -0.042 0.000 0.786 272 A CB -0.491 18.450 19.000 -0.097 0.000 0.804 272 A HN 0.475 nan 8.150 nan 0.000 0.479 273 G N -2.659 106.136 108.800 -0.009 0.000 2.153 273 G HA2 0.219 4.180 3.960 0.000 0.000 0.252 273 G HA3 0.219 4.180 3.960 0.000 0.000 0.252 273 G C 1.227 176.126 174.900 -0.002 0.000 0.994 273 G CA 0.753 45.858 45.100 0.009 0.000 0.698 273 G HN 2.325 nan 8.290 nan 0.000 0.521 274 G N -1.518 107.257 108.800 -0.042 0.000 2.270 274 G HA2 0.197 4.157 3.960 0.000 0.000 0.268 274 G HA3 0.197 4.157 3.960 0.000 0.000 0.268 274 G C 0.582 175.379 174.900 -0.171 0.000 1.312 274 G CA -0.037 45.030 45.100 -0.055 0.000 1.050 274 G HN 0.737 nan 8.290 nan 0.000 0.474 275 I N 1.420 121.863 120.570 -0.212 0.000 2.585 275 I HA -0.004 4.166 4.170 0.000 0.000 0.254 275 I C 3.034 178.912 176.117 -0.398 0.000 1.129 275 I CA 1.691 62.685 61.300 -0.510 0.000 1.455 275 I CB -0.118 37.397 38.000 -0.808 0.000 1.111 275 I HN 0.623 nan 8.210 nan 0.000 0.433 276 S N 1.061 116.719 115.700 -0.070 0.000 2.353 276 S HA -0.165 4.305 4.470 0.000 0.000 0.222 276 S C 2.165 176.754 174.600 -0.019 0.000 1.035 276 S CA 1.390 59.626 58.200 0.060 0.000 1.025 276 S CB -1.472 61.839 63.200 0.185 0.000 0.902 276 S HN 0.458 nan 8.310 nan 0.000 0.440 277 G N 1.375 110.154 108.800 -0.035 0.000 2.408 277 G HA2 0.147 4.108 3.960 0.000 0.000 0.217 277 G HA3 0.147 4.108 3.960 0.000 0.000 0.217 277 G C 1.657 176.506 174.900 -0.086 0.000 1.150 277 G CA 0.766 45.848 45.100 -0.029 0.000 0.776 277 G HN 0.790 nan 8.290 nan 0.000 0.542 278 A N 0.659 123.333 122.820 -0.243 0.000 1.933 278 A HA -0.039 4.282 4.320 0.000 0.000 0.218 278 A C 2.125 179.573 177.584 -0.227 0.000 1.175 278 A CA 1.996 53.809 52.037 -0.374 0.000 0.628 278 A CB -0.367 18.136 19.000 -0.829 0.000 0.814 278 A HN 0.484 nan 8.150 nan 0.000 0.444 279 E N -0.232 119.834 120.200 -0.224 0.000 2.152 279 E HA -0.131 4.219 4.350 0.000 0.000 0.192 279 E C 1.821 178.520 176.600 0.165 0.000 0.983 279 E CA 1.001 57.519 56.400 0.197 0.000 0.818 279 E CB -0.051 29.745 29.700 0.161 0.000 0.758 279 E HN 0.610 nan 8.360 nan 0.000 0.467 280 K N 0.063 120.513 120.400 0.084 0.000 2.217 280 K HA -0.036 4.285 4.320 0.000 0.000 0.202 280 K C 1.993 178.652 176.600 0.099 0.000 1.051 280 K CA 0.766 57.106 56.287 0.089 0.000 0.952 280 K CB 0.104 32.646 32.500 0.070 0.000 0.736 280 K HN 0.206 nan 8.250 nan 0.000 0.453 281 I N 1.273 121.899 120.570 0.094 0.000 2.333 281 I HA -0.246 3.924 4.170 0.000 0.000 0.246 281 I C 2.359 178.537 176.117 0.102 0.000 1.106 281 I CA 0.886 62.241 61.300 0.093 0.000 1.411 281 I CB -0.246 37.797 38.000 0.072 0.000 1.082 281 I HN 0.273 nan 8.210 nan 0.000 0.420 282 N N 1.315 120.106 118.700 0.151 0.000 2.188 282 N HA -0.163 4.578 4.740 0.000 0.000 0.184 282 N C 1.931 177.484 175.510 0.071 0.000 1.018 282 N CA 1.320 54.441 53.050 0.118 0.000 0.858 282 N CB 0.179 38.769 38.487 0.171 0.000 0.989 282 N HN 0.323 nan 8.380 nan 0.000 0.426 283 A N 1.543 124.418 122.820 0.092 0.000 1.855 283 A HA -0.091 4.230 4.320 0.000 0.000 0.215 283 A C 2.336 179.954 177.584 0.057 0.000 1.191 283 A CA 1.044 53.123 52.037 0.070 0.000 0.613 283 A CB -0.645 18.407 19.000 0.086 0.000 0.829 283 A HN 0.310 nan 8.150 nan 0.000 0.442 284 M N -0.503 119.141 119.600 0.075 0.000 2.089 284 M HA -0.277 4.203 4.480 0.000 0.000 0.257 284 M C 2.451 178.763 176.300 0.021 0.000 1.071 284 M CA 1.851 57.193 55.300 0.069 0.000 1.096 284 M CB -0.370 32.295 32.600 0.108 0.000 1.330 284 M HN 0.532 nan 8.290 nan 0.000 0.403 285 A N -0.788 122.043 122.820 0.018 0.000 1.929 285 A HA -0.174 4.146 4.320 0.000 0.000 0.216 285 A C 1.908 179.481 177.584 -0.019 0.000 1.176 285 A CA 1.634 53.665 52.037 -0.009 0.000 0.628 285 A CB -0.683 18.314 19.000 -0.004 0.000 0.816 285 A HN 0.569 nan 8.150 nan 0.000 0.444 286 E N 0.128 120.321 120.200 -0.012 0.000 2.058 286 E HA -0.164 4.186 4.350 0.000 0.000 0.194 286 E C 2.075 178.664 176.600 -0.018 0.000 0.997 286 E CA 1.109 57.495 56.400 -0.023 0.000 0.801 286 E CB -0.262 29.424 29.700 -0.022 0.000 0.746 286 E HN 0.520 nan 8.360 nan 0.000 0.450 287 A N 0.061 122.877 122.820 -0.006 0.000 2.024 287 A HA -0.177 4.144 4.320 0.000 0.000 0.220 287 A C 2.099 179.671 177.584 -0.020 0.000 1.164 287 A CA 1.360 53.395 52.037 -0.004 0.000 0.643 287 A CB -0.453 18.553 19.000 0.012 0.000 0.806 287 A HN 0.495 nan 8.150 nan 0.000 0.451 288 C N -1.169 118.111 119.300 -0.033 0.000 2.754 288 C HA 0.494 4.954 4.460 0.000 0.000 0.276 288 C C 1.835 176.801 174.990 -0.040 0.000 1.264 288 C CA -0.148 58.842 59.018 -0.047 0.000 1.700 288 C CB -1.134 26.563 27.740 -0.073 0.000 1.885 288 C HN 1.046 nan 8.230 nan 0.000 0.607 289 G N 1.180 109.960 108.800 -0.033 0.000 2.179 289 G HA2 -0.216 3.744 3.960 0.000 0.000 0.257 289 G HA3 -0.216 3.744 3.960 0.000 0.000 0.257 289 G C -0.022 174.856 174.900 -0.037 0.000 1.010 289 G CA 0.475 45.555 45.100 -0.033 0.000 0.736 289 G HN 0.448 nan 8.290 nan 0.000 0.513 290 V N 0.542 120.432 119.914 -0.040 0.000 2.370 290 V HA 0.406 4.526 4.120 0.000 0.000 0.283 290 V C 0.563 176.627 176.094 -0.050 0.000 1.023 290 V CA -0.664 61.610 62.300 -0.043 0.000 0.857 290 V CB 1.633 33.432 31.823 -0.041 0.000 0.985 290 V HN 0.411 nan 8.190 nan 0.000 0.443 291 E N 2.565 122.729 120.200 -0.061 0.000 2.313 291 E HA 0.412 4.762 4.350 0.000 0.000 0.272 291 E C -0.930 175.617 176.600 -0.089 0.000 1.038 291 E CA -0.404 55.946 56.400 -0.083 0.000 0.863 291 E CB 1.381 31.025 29.700 -0.094 0.000 1.060 291 E HN 0.677 nan 8.360 nan 0.000 0.402 292 C N 2.577 121.812 119.300 -0.108 0.000 2.454 292 C HA 0.562 5.022 4.460 0.000 0.000 0.336 292 C C -0.075 174.808 174.990 -0.179 0.000 1.189 292 C CA -0.682 58.274 59.018 -0.103 0.000 1.877 292 C CB 0.820 28.532 27.740 -0.047 0.000 2.348 292 C HN 0.749 nan 8.230 nan 0.000 0.508 293 M N 1.943 121.442 119.600 -0.169 0.000 2.383 293 M HA 0.687 5.168 4.480 0.000 0.000 0.325 293 M C -1.576 174.627 176.300 -0.162 0.000 1.092 293 M CA -0.235 54.915 55.300 -0.251 0.000 0.961 293 M CB 1.256 33.714 32.600 -0.236 0.000 1.672 293 M HN 0.484 nan 8.290 nan 0.000 0.438 294 V N 4.768 124.575 119.914 -0.178 0.000 2.398 294 V HA 0.771 4.891 4.120 0.000 0.000 0.286 294 V C 0.468 176.426 176.094 -0.226 0.000 1.026 294 V CA -0.256 62.039 62.300 -0.008 0.000 0.868 294 V CB 0.846 32.854 31.823 0.308 0.000 0.982 294 V HN 1.069 nan 8.190 nan 0.000 0.443 295 G N 3.154 111.899 108.800 -0.092 0.000 3.234 295 G HA2 0.852 4.812 3.960 0.000 0.000 0.159 295 G HA3 0.852 4.812 3.960 0.000 0.000 0.159 295 G C -0.396 174.577 174.900 0.123 0.000 1.175 295 G CA 0.136 45.168 45.100 -0.113 0.000 0.900 295 G HN 1.106 nan 8.290 nan 0.000 0.621 296 S N -1.593 114.133 115.700 0.042 0.000 2.578 296 S HA 0.526 4.996 4.470 0.000 0.000 0.272 296 S C -0.537 174.036 174.600 -0.046 0.000 1.145 296 S CA -0.759 57.465 58.200 0.041 0.000 0.835 296 S CB 1.254 64.519 63.200 0.109 0.000 1.104 296 S HN 0.470 nan 8.310 nan 0.000 0.458 297 M N 1.451 121.017 119.600 -0.056 0.000 1.878 297 M HA 0.395 4.875 4.480 0.000 0.000 0.236 297 M C 0.542 176.763 176.300 -0.133 0.000 1.315 297 M CA -0.679 54.571 55.300 -0.082 0.000 0.986 297 M CB -0.543 32.025 32.600 -0.053 0.000 1.324 297 M HN 0.685 nan 8.290 nan 0.000 0.474 298 I N 1.928 122.392 120.570 -0.177 0.000 2.576 298 I HA 0.004 4.174 4.170 0.000 0.000 0.288 298 I C 0.214 176.263 176.117 -0.113 0.000 1.126 298 I CA 0.713 61.876 61.300 -0.229 0.000 1.362 298 I CB -1.243 36.602 38.000 -0.258 0.000 1.419 298 I HN 0.546 nan 8.210 nan 0.000 0.533 299 E N 3.292 123.435 120.200 -0.095 0.000 2.416 299 E HA 0.397 4.747 4.350 0.000 0.000 0.273 299 E C -0.078 176.507 176.600 -0.024 0.000 0.935 299 E CA -0.763 55.613 56.400 -0.040 0.000 0.784 299 E CB 2.076 31.756 29.700 -0.033 0.000 1.301 299 E HN 0.591 nan 8.360 nan 0.000 0.454 300 T N -1.828 112.733 114.554 0.011 0.000 2.771 300 T HA 0.152 4.502 4.350 0.000 0.000 0.290 300 T C 1.119 175.818 174.700 -0.001 0.000 1.005 300 T CA -0.422 61.704 62.100 0.044 0.000 0.944 300 T CB 0.773 69.741 68.868 0.166 0.000 1.147 300 T HN 0.535 nan 8.240 nan 0.000 0.534 301 K N -0.717 119.701 120.400 0.031 0.000 2.211 301 K HA -0.099 4.221 4.320 0.000 0.000 0.204 301 K C 1.992 178.484 176.600 -0.180 0.000 1.047 301 K CA 0.994 57.281 56.287 -0.001 0.000 0.935 301 K CB -0.409 32.137 32.500 0.077 0.000 0.728 301 K HN 0.509 nan 8.250 nan 0.000 0.452 302 L N 0.253 121.241 121.223 -0.391 0.000 1.988 302 L HA 0.004 4.345 4.340 0.000 0.000 0.207 302 L C 2.157 178.848 176.870 -0.299 0.000 1.071 302 L CA 2.403 56.905 54.840 -0.564 0.000 0.744 302 L CB -1.212 40.219 42.059 -1.047 0.000 0.893 302 L HN 0.198 nan 8.230 nan 0.000 0.433 303 G N 0.015 108.695 108.800 -0.201 0.000 2.422 303 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 303 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 303 G C 1.591 176.417 174.900 -0.123 0.000 1.146 303 G CA 0.942 45.971 45.100 -0.118 0.000 0.769 303 G HN 0.424 nan 8.290 nan 0.000 0.547 304 I N 1.265 121.756 120.570 -0.131 0.000 2.394 304 I HA -0.117 4.053 4.170 0.000 0.000 0.251 304 I C 2.786 178.698 176.117 -0.342 0.000 1.136 304 I CA 1.333 62.511 61.300 -0.204 0.000 1.425 304 I CB -0.970 36.983 38.000 -0.078 0.000 1.079 304 I HN 0.135 nan 8.210 nan 0.000 0.425 305 T N 1.145 115.546 114.554 -0.256 0.000 2.737 305 T HA -0.080 4.270 4.350 0.000 0.000 0.265 305 T C 2.110 176.662 174.700 -0.246 0.000 1.038 305 T CA 1.464 63.410 62.100 -0.256 0.000 1.144 305 T CB -0.192 68.521 68.868 -0.259 0.000 0.866 305 T HN 0.447 nan 8.240 nan 0.000 0.434 306 A N 1.648 124.340 122.820 -0.214 0.000 1.865 306 A HA 0.047 4.367 4.320 0.000 0.000 0.217 306 A C 2.655 180.209 177.584 -0.051 0.000 1.191 306 A CA 2.095 54.049 52.037 -0.138 0.000 0.623 306 A CB -1.266 17.680 19.000 -0.089 0.000 0.826 306 A HN 0.511 nan 8.150 nan 0.000 0.444 307 A N -0.330 122.438 122.820 -0.088 0.000 1.908 307 A HA 0.110 4.430 4.320 0.000 0.000 0.218 307 A C 2.496 180.066 177.584 -0.024 0.000 1.181 307 A CA 2.323 54.367 52.037 0.012 0.000 0.627 307 A CB -0.998 18.028 19.000 0.044 0.000 0.818 307 A HN 1.134 nan 8.150 nan 0.000 0.445 308 A N -1.385 121.186 122.820 -0.414 0.000 1.930 308 A HA -0.148 4.172 4.320 0.000 0.000 0.217 308 A C 1.975 179.558 177.584 -0.002 0.000 1.175 308 A CA 1.372 53.183 52.037 -0.377 0.000 0.627 308 A CB -0.937 17.705 19.000 -0.598 0.000 0.815 308 A HN 0.740 nan 8.150 nan 0.000 0.443 309 H N -2.614 116.415 119.070 -0.068 0.000 2.421 309 H HA -0.129 4.427 4.556 0.000 0.000 0.298 309 H C 1.943 177.373 175.328 0.170 0.000 1.087 309 H CA 1.551 57.648 56.048 0.082 0.000 1.330 309 H CB -0.121 29.710 29.762 0.116 0.000 1.388 309 H HN 0.623 nan 8.280 nan 0.000 0.526 310 F N 1.647 121.684 119.950 0.146 0.000 2.113 310 F HA -0.098 4.430 4.527 0.000 0.000 0.297 310 F C 2.539 178.433 175.800 0.156 0.000 1.103 310 F CA 1.177 59.237 58.000 0.101 0.000 1.248 310 F CB -0.516 38.505 39.000 0.035 0.000 0.999 310 F HN 0.018 nan 8.300 nan 0.000 0.475 311 A N 0.426 123.276 122.820 0.051 0.000 1.930 311 A HA 0.034 4.354 4.320 0.000 0.000 0.217 311 A C 2.363 180.024 177.584 0.128 0.000 1.175 311 A CA 1.565 53.656 52.037 0.091 0.000 0.627 311 A CB -1.530 17.822 19.000 0.587 0.000 0.815 311 A HN 0.506 nan 8.150 nan 0.000 0.443 312 A N 0.259 123.122 122.820 0.073 0.000 2.015 312 A HA -0.008 4.312 4.320 0.000 0.000 0.219 312 A C 2.361 180.029 177.584 0.141 0.000 1.163 312 A CA 1.911 53.962 52.037 0.023 0.000 0.646 312 A CB -0.715 18.170 19.000 -0.192 0.000 0.806 312 A HN 0.912 nan 8.150 nan 0.000 0.448 313 S N -0.929 114.835 115.700 0.107 0.000 2.489 313 S HA 0.086 4.556 4.470 0.000 0.000 0.228 313 S C 0.602 175.238 174.600 0.060 0.000 0.995 313 S CA 0.205 58.482 58.200 0.128 0.000 0.934 313 S CB 0.065 63.330 63.200 0.109 0.000 0.771 313 S HN 0.293 nan 8.310 nan 0.000 0.522 314 K N 1.450 121.807 120.400 -0.073 0.000 2.323 314 K HA 0.375 4.695 4.320 0.000 0.000 0.259 314 K C 0.517 176.944 176.600 -0.290 0.000 0.947 314 K CA -0.557 55.628 56.287 -0.171 0.000 0.819 314 K CB 1.804 34.134 32.500 -0.283 0.000 1.109 314 K HN 0.116 nan 8.250 nan 0.000 0.429 315 R N 1.831 121.990 120.500 -0.567 0.000 2.103 315 R HA -0.218 4.122 4.340 0.000 0.000 0.242 315 R C 1.307 177.340 176.300 -0.446 0.000 1.142 315 R CA 2.192 57.704 56.100 -0.980 0.000 0.960 315 R CB 0.022 29.769 30.300 -0.921 0.000 0.858 315 R HN 0.558 nan 8.270 nan 0.000 0.439 316 N N 0.034 118.564 118.700 -0.283 0.000 2.512 316 N HA -0.014 4.726 4.740 0.000 0.000 0.183 316 N C -0.218 175.185 175.510 -0.178 0.000 1.073 316 N CA 0.390 53.328 53.050 -0.186 0.000 0.911 316 N CB 0.099 38.511 38.487 -0.126 0.000 0.964 316 N HN 0.183 nan 8.380 nan 0.000 0.447 317 I N 0.718 121.168 120.570 -0.201 0.000 2.337 317 I HA 0.078 4.249 4.170 0.000 0.000 0.291 317 I C 0.812 176.758 176.117 -0.285 0.000 1.046 317 I CA -0.081 61.077 61.300 -0.235 0.000 1.324 317 I CB 1.252 39.129 38.000 -0.205 0.000 1.409 317 I HN 0.152 nan 8.210 nan 0.000 0.494 318 T N 2.179 116.484 114.554 -0.416 0.000 3.004 318 T HA 0.343 4.693 4.350 0.000 0.000 0.266 318 T C 0.681 174.976 174.700 -0.676 0.000 0.986 318 T CA -0.319 61.560 62.100 -0.368 0.000 0.902 318 T CB 0.310 69.070 68.868 -0.180 0.000 1.118 318 T HN 0.425 nan 8.240 nan 0.000 0.522 319 R N 0.106 119.977 120.500 -1.049 0.000 2.686 319 R HA 0.699 5.039 4.340 0.000 0.000 0.283 319 R C -1.924 173.694 176.300 -1.137 0.000 0.978 319 R CA -0.709 54.873 56.100 -0.864 0.000 0.897 319 R CB 1.896 31.954 30.300 -0.403 0.000 1.192 319 R HN 0.205 nan 8.270 nan 0.000 0.457 320 F N 0.313 120.133 119.950 -0.217 0.000 2.581 320 F HA 0.248 4.776 4.527 0.000 0.000 0.311 320 F C -0.183 175.306 175.800 -0.519 0.000 1.113 320 F CA -0.893 56.826 58.000 -0.468 0.000 0.935 320 F CB 2.153 40.981 39.000 -0.287 0.000 1.232 320 F HN 0.378 nan 8.300 nan 0.000 0.445 321 D N 2.647 122.636 120.400 -0.685 0.000 2.656 321 D HA 0.290 4.930 4.640 0.000 0.000 0.303 321 D C -1.188 174.904 176.300 -0.347 0.000 1.199 321 D CA -0.058 53.704 54.000 -0.396 0.000 0.797 321 D CB -0.147 40.483 40.800 -0.284 0.000 1.170 321 D HN 0.401 nan 8.370 nan 0.000 0.509 322 F N 1.121 121.105 119.950 0.057 0.000 2.701 322 F HA 0.227 4.754 4.527 0.000 0.000 0.315 322 F C 1.028 176.881 175.800 0.089 0.000 1.277 322 F CA -0.615 57.424 58.000 0.065 0.000 1.180 322 F CB 0.726 39.781 39.000 0.093 0.000 1.273 322 F HN 0.084 nan 8.300 nan 0.000 0.532 323 D N -0.098 120.325 120.400 0.038 0.000 2.389 323 D HA 0.045 4.685 4.640 0.000 0.000 0.206 323 D C 1.876 178.018 176.300 -0.264 0.000 1.055 323 D CA 0.390 54.291 54.000 -0.165 0.000 0.856 323 D CB -0.099 40.336 40.800 -0.608 0.000 0.957 323 D HN 0.264 nan 8.370 nan 0.000 0.509 324 A N 1.979 124.672 122.820 -0.211 0.000 1.917 324 A HA -0.099 4.221 4.320 0.000 0.000 0.219 324 A C -0.079 177.406 177.584 -0.165 0.000 1.182 324 A CA 1.504 53.385 52.037 -0.261 0.000 0.633 324 A CB -1.520 17.343 19.000 -0.229 0.000 0.819 324 A HN 0.257 nan 8.150 nan 0.000 0.448 325 P HA -0.084 nan 4.420 nan 0.000 0.220 325 P C 1.221 178.450 177.300 -0.118 0.000 1.148 325 P CA 0.720 63.782 63.100 -0.064 0.000 0.803 325 P CB -0.140 31.563 31.700 0.005 0.000 0.782 326 L N -2.056 119.068 121.223 -0.165 0.000 2.376 326 L HA -0.007 4.333 4.340 0.000 0.000 0.219 326 L C 2.274 179.156 176.870 0.020 0.000 1.133 326 L CA 1.015 55.803 54.840 -0.086 0.000 0.816 326 L CB -0.777 41.304 42.059 0.036 0.000 0.933 326 L HN 0.018 nan 8.230 nan 0.000 0.449 327 M N -0.486 119.079 119.600 -0.058 0.000 2.419 327 M HA -0.004 4.477 4.480 0.000 0.000 0.264 327 M C 0.802 177.105 176.300 0.005 0.000 1.082 327 M CA 0.847 56.128 55.300 -0.031 0.000 1.119 327 M CB -0.011 32.496 32.600 -0.155 0.000 1.398 327 M HN 0.124 nan 8.290 nan 0.000 0.453 328 L N 0.424 121.638 121.223 -0.015 0.000 2.453 328 L HA 0.066 4.406 4.340 0.000 0.000 0.261 328 L C 1.485 178.370 176.870 0.025 0.000 1.179 328 L CA -0.040 54.804 54.840 0.007 0.000 0.813 328 L CB 0.335 42.395 42.059 0.002 0.000 1.110 328 L HN 0.109 nan 8.230 nan 0.000 0.466 329 K N 0.066 120.486 120.400 0.032 0.000 2.116 329 K HA -0.003 4.317 4.320 0.000 0.000 0.203 329 K C 0.215 176.829 176.600 0.022 0.000 1.052 329 K CA 0.874 57.181 56.287 0.034 0.000 0.952 329 K CB 0.317 32.839 32.500 0.037 0.000 0.729 329 K HN 0.736 nan 8.250 nan 0.000 0.446 330 T N -0.057 114.508 114.554 0.017 0.000 2.916 330 T HA 0.133 4.483 4.350 0.000 0.000 0.292 330 T C -1.462 173.246 174.700 0.014 0.000 1.055 330 T CA -0.866 61.241 62.100 0.011 0.000 1.009 330 T CB 1.719 70.588 68.868 0.003 0.000 1.118 330 T HN -0.020 nan 8.240 nan 0.000 0.497 331 D N 1.998 122.406 120.400 0.014 0.000 2.443 331 D HA 0.259 4.899 4.640 0.000 0.000 0.221 331 D C 0.947 177.259 176.300 0.020 0.000 1.097 331 D CA -0.787 53.234 54.000 0.035 0.000 0.865 331 D CB 0.740 41.561 40.800 0.036 0.000 1.034 331 D HN 0.353 nan 8.370 nan 0.000 0.511 332 V N 1.465 121.392 119.914 0.022 0.000 3.499 332 V HA 0.431 4.551 4.120 0.000 0.000 0.308 332 V C -0.183 175.687 176.094 -0.373 0.000 1.319 332 V CA -0.118 62.097 62.300 -0.142 0.000 1.194 332 V CB -1.524 30.188 31.823 -0.185 0.000 1.072 332 V HN 0.208 nan 8.190 nan 0.000 0.426 333 F N 0.388 120.295 119.950 -0.072 0.000 2.569 333 F HA 0.520 5.048 4.527 0.000 0.000 0.312 333 F C 0.033 175.760 175.800 -0.122 0.000 1.109 333 F CA -0.886 57.032 58.000 -0.138 0.000 0.919 333 F CB 1.904 40.794 39.000 -0.184 0.000 1.211 333 F HN -0.061 nan 8.300 nan 0.000 0.446 334 N N 1.315 120.026 118.700 0.018 0.000 2.438 334 N HA 0.616 5.357 4.740 0.000 0.000 0.282 334 N C 0.211 175.701 175.510 -0.033 0.000 1.037 334 N CA 0.927 53.969 53.050 -0.014 0.000 0.942 334 N CB 1.073 39.536 38.487 -0.039 0.000 1.136 334 N HN 0.936 nan 8.380 nan 0.000 0.481 335 G N 1.652 110.438 108.800 -0.023 0.000 2.466 335 G HA2 0.282 4.242 3.960 0.000 0.000 0.218 335 G HA3 0.282 4.242 3.960 0.000 0.000 0.218 335 G C 0.340 175.210 174.900 -0.050 0.000 1.237 335 G CA -0.331 44.744 45.100 -0.042 0.000 0.954 335 G HN 1.475 nan 8.290 nan 0.000 0.580 336 G N -1.034 107.716 108.800 -0.083 0.000 2.598 336 G HA2 0.275 4.235 3.960 0.000 0.000 0.244 336 G HA3 0.275 4.235 3.960 0.000 0.000 0.244 336 G C 0.487 175.353 174.900 -0.057 0.000 1.302 336 G CA 1.302 46.343 45.100 -0.100 0.000 0.903 336 G HN 2.536 nan 8.290 nan 0.000 0.575 337 I N -0.847 119.673 120.570 -0.085 0.000 3.004 337 I HA 0.672 4.842 4.170 0.000 0.000 0.287 337 I C 0.961 177.005 176.117 -0.120 0.000 1.144 337 I CA 0.231 61.454 61.300 -0.128 0.000 1.353 337 I CB 1.082 38.943 38.000 -0.231 0.000 1.417 337 I HN 1.094 nan 8.210 nan 0.000 0.602 338 T N 0.930 115.389 114.554 -0.159 0.000 2.856 338 T HA 0.597 4.947 4.350 0.000 0.000 0.283 338 T C -0.899 173.697 174.700 -0.174 0.000 1.008 338 T CA -0.531 61.521 62.100 -0.079 0.000 0.997 338 T CB 0.812 69.653 68.868 -0.044 0.000 0.992 338 T HN 0.459 nan 8.240 nan 0.000 0.454 339 Y N 1.050 121.344 120.300 -0.011 0.000 2.330 339 Y HA 0.567 5.118 4.550 0.000 0.000 0.336 339 Y C 0.855 176.746 175.900 -0.015 0.000 1.036 339 Y CA -0.629 57.472 58.100 0.003 0.000 1.125 339 Y CB 2.027 40.509 38.460 0.037 0.000 1.194 339 Y HN 0.773 nan 8.280 nan 0.000 0.469 340 S N 3.082 118.843 115.700 0.102 0.000 2.399 340 S HA 0.531 5.001 4.470 0.000 0.000 0.215 340 S C 0.619 175.224 174.600 0.009 0.000 1.456 340 S CA 0.134 58.356 58.200 0.038 0.000 1.199 340 S CB -0.612 62.586 63.200 -0.005 0.000 1.063 340 S HN 1.186 nan 8.310 nan 0.000 0.476 341 G N 3.888 112.684 108.800 -0.006 0.000 2.815 341 G HA2 -0.380 3.581 3.960 0.000 0.000 0.326 341 G HA3 -0.380 3.581 3.960 0.000 0.000 0.326 341 G C 1.124 175.935 174.900 -0.150 0.000 1.191 341 G CA 1.106 46.131 45.100 -0.126 0.000 0.965 341 G HN 1.775 nan 8.290 nan 0.000 0.564 342 S N -0.559 115.028 115.700 -0.188 0.000 2.539 342 S HA 0.498 4.968 4.470 0.000 0.000 0.221 342 S C 0.603 175.267 174.600 0.107 0.000 0.987 342 S CA 1.166 59.323 58.200 -0.072 0.000 0.929 342 S CB 0.550 63.656 63.200 -0.156 0.000 0.832 342 S HN 0.901 nan 8.310 nan 0.000 0.492 343 T N 2.697 117.273 114.554 0.037 0.000 2.771 343 T HA 0.575 4.925 4.350 0.000 0.000 0.281 343 T C -0.558 174.094 174.700 -0.080 0.000 0.982 343 T CA -0.343 61.748 62.100 -0.016 0.000 0.978 343 T CB 1.055 69.898 68.868 -0.040 0.000 0.930 343 T HN 0.258 nan 8.240 nan 0.000 0.447 344 I N 2.603 123.074 120.570 -0.164 0.000 2.354 344 I HA 0.344 4.514 4.170 0.000 0.000 0.292 344 I C 0.350 176.299 176.117 -0.280 0.000 0.989 344 I CA -0.248 60.865 61.300 -0.312 0.000 1.188 344 I CB 1.512 39.286 38.000 -0.376 0.000 1.342 344 I HN 0.515 nan 8.210 nan 0.000 0.457 345 S N 6.698 122.238 115.700 -0.267 0.000 2.537 345 S HA 0.609 5.080 4.470 0.000 0.000 0.301 345 S C -0.373 174.055 174.600 -0.287 0.000 1.092 345 S CA -0.773 57.278 58.200 -0.248 0.000 1.048 345 S CB 1.491 64.590 63.200 -0.170 0.000 1.053 345 S HN 0.367 nan 8.310 nan 0.000 0.501 346 M N 4.176 123.555 119.600 -0.369 0.000 2.088 346 M HA 0.373 4.853 4.480 0.000 0.000 0.346 346 M C -2.294 173.864 176.300 -0.236 0.000 1.111 346 M CA -2.618 52.403 55.300 -0.465 0.000 1.017 346 M CB 0.112 32.037 32.600 -1.125 0.000 1.568 346 M HN 0.347 nan 8.290 nan 0.000 0.445 347 P HA 0.241 nan 4.420 nan 0.000 0.274 347 P C 0.763 178.100 177.300 0.063 0.000 1.260 347 P CA -0.183 62.913 63.100 -0.008 0.000 0.793 347 P CB 0.613 32.322 31.700 0.016 0.000 1.048 348 G N -0.771 108.060 108.800 0.052 0.000 2.838 348 G HA2 -0.043 3.917 3.960 0.000 0.000 0.210 348 G HA3 -0.043 3.917 3.960 0.000 0.000 0.210 348 G C 0.682 175.614 174.900 0.052 0.000 1.153 348 G CA -0.006 45.129 45.100 0.059 0.000 0.778 348 G HN 0.372 nan 8.290 nan 0.000 0.539 349 K N 1.362 121.795 120.400 0.056 0.000 2.448 349 K HA 0.145 4.465 4.320 0.000 0.000 0.278 349 K C -2.304 174.333 176.600 0.061 0.000 1.009 349 K CA -1.379 54.936 56.287 0.046 0.000 0.995 349 K CB 0.705 33.228 32.500 0.039 0.000 0.917 349 K HN -0.006 nan 8.250 nan 0.000 0.481 350 P HA -0.045 nan 4.420 nan 0.000 0.267 350 P C 0.292 177.619 177.300 0.044 0.000 1.200 350 P CA 0.510 63.620 63.100 0.017 0.000 0.772 350 P CB 0.553 32.243 31.700 -0.016 0.000 0.855 351 G N 1.542 110.370 108.800 0.047 0.000 2.527 351 G HA2 -0.298 3.663 3.960 0.000 0.000 0.268 351 G HA3 -0.298 3.663 3.960 0.000 0.000 0.268 351 G C 0.656 175.577 174.900 0.036 0.000 1.175 351 G CA 0.116 45.251 45.100 0.057 0.000 0.962 351 G HN 0.473 nan 8.290 nan 0.000 0.560 352 L N 1.949 123.136 121.223 -0.061 0.000 2.418 352 L HA 0.368 4.708 4.340 0.000 0.000 0.218 352 L C 2.380 179.167 176.870 -0.138 0.000 1.125 352 L CA 1.052 55.727 54.840 -0.275 0.000 0.835 352 L CB -0.428 41.499 42.059 -0.220 0.000 0.953 352 L HN 2.101 nan 8.230 nan 0.000 0.454 353 G N 0.936 109.721 108.800 -0.026 0.000 2.160 353 G HA2 -0.252 3.709 3.960 0.000 0.000 0.251 353 G HA3 -0.252 3.709 3.960 0.000 0.000 0.251 353 G C 0.240 175.096 174.900 -0.073 0.000 1.008 353 G CA -0.291 44.803 45.100 -0.009 0.000 0.724 353 G HN 0.190 nan 8.290 nan 0.000 0.514 354 I N 0.713 121.195 120.570 -0.147 0.000 2.337 354 I HA 0.264 4.435 4.170 0.000 0.000 0.291 354 I C 1.809 177.761 176.117 -0.275 0.000 1.046 354 I CA -0.291 60.816 61.300 -0.322 0.000 1.324 354 I CB 0.837 38.442 38.000 -0.658 0.000 1.409 354 I HN 0.041 nan 8.210 nan 0.000 0.494 355 I N 5.128 125.586 120.570 -0.186 0.000 2.296 355 I HA 0.069 4.239 4.170 0.000 0.000 0.242 355 I C 1.329 177.397 176.117 -0.082 0.000 1.087 355 I CA 0.841 62.099 61.300 -0.069 0.000 1.393 355 I CB 0.029 38.012 38.000 -0.029 0.000 1.093 355 I HN 0.751 nan 8.210 nan 0.000 0.421 356 G N -1.094 107.577 108.800 -0.215 0.000 2.494 356 G HA2 0.631 4.592 3.960 0.000 0.000 0.308 356 G HA3 0.631 4.592 3.960 0.000 0.000 0.308 356 G C -1.170 173.564 174.900 -0.278 0.000 1.263 356 G CA 0.008 44.993 45.100 -0.192 0.000 0.840 356 G HN 0.253 nan 8.290 nan 0.000 0.479 357 A N -0.526 122.174 122.820 -0.199 0.000 3.033 357 A HA 0.929 5.249 4.320 0.000 0.000 0.223 357 A C 1.341 178.771 177.584 -0.256 0.000 1.797 357 A CA 0.923 52.727 52.037 -0.389 0.000 0.856 357 A CB -0.497 18.358 19.000 -0.241 0.000 1.798 357 A HN 2.290 nan 8.150 nan 0.000 0.629 358 A N 0.000 122.687 122.820 -0.221 0.000 2.254 358 A HA 0.000 4.320 4.320 0.000 0.000 0.244 358 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 358 A CB 0.000 18.934 19.000 -0.111 0.000 0.831 358 A HN 0.000 nan 8.150 nan 0.000 0.486