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 1mio_1_B DATA FIRST_RESID 2 DATA SEQUENCE LDATPKEIVE RKALRINPAK TCQPVGAMYA ALGIHNCLPH SHGSQGCCSY DATA SEQUENCE HRTVLSRHFK EPAMASTSSF TEGASVFGGG SNIKTAVKNI FSLYNPDIIA DATA SEQUENCE VHTTCLSETL GDDLPTYISQ MEDAGSIPEG KLVIHTNTPS YVGSHVTGFA DATA SEQUENCE NMVQGIVNYL SENTGAKNGK INVIPGFVGP ADMREIKRLF EAMDIPYIMF DATA SEQUENCE PDTSGVLDGP TTGEYKMYPE GGTKIEDLKD TGNSDLTLSL GSYASDLGAK DATA SEQUENCE TLEKKCKVPF KTLRTPIGVS ATDEFIMALS EATGKEVPAS IEEERGQLID DATA SEQUENCE LMIDAQQYLQ GKKVALLGDP DEIIALSKFI IELGAIPKYV VTGTPGMKFQ DATA SEQUENCE KEIDAMLAEA GIEGSKVKVE GDFFDVHQWI KNEGVDLLIS NTYGKFIARE DATA SEQUENCE ENIPFVRFGF PIMDRYGHYY NPKVGYKGAI RLVEEITNVI LDKIERECTE DATA SEQUENCE EDFEVVR 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.951 176.870 0.134 0.000 1.165 2 L CA 0.000 54.908 54.840 0.114 0.000 0.813 2 L CB 0.000 42.129 42.059 0.117 0.000 0.961 3 D N 1.069 121.531 120.400 0.104 0.000 2.111 3 D HA 0.487 5.125 4.640 -0.003 0.000 0.247 3 D C 1.437 177.799 176.300 0.102 0.000 1.266 3 D CA 1.571 55.627 54.000 0.093 0.000 0.959 3 D CB 0.467 41.302 40.800 0.058 0.000 1.258 3 D HN 0.638 nan 8.370 nan 0.000 0.534 4 A N -1.916 120.947 122.820 0.072 0.000 4.485 4 A HA -0.266 4.052 4.320 -0.003 0.000 0.263 4 A C 1.004 178.661 177.584 0.121 0.000 0.792 4 A CA 2.087 54.170 52.037 0.076 0.000 1.084 4 A CB -2.508 16.529 19.000 0.062 0.000 1.053 4 A HN 0.447 nan 8.150 nan 0.000 0.750 5 T N 2.698 117.327 114.554 0.126 0.000 2.817 5 T HA 0.440 4.789 4.350 -0.003 0.000 0.295 5 T C -1.890 172.751 174.700 -0.098 0.000 0.958 5 T CA -0.051 62.068 62.100 0.031 0.000 1.157 5 T CB 0.627 69.305 68.868 -0.315 0.000 0.898 5 T HN 0.384 nan 8.240 nan 0.000 0.536 6 P HA 0.066 nan 4.420 nan 0.000 0.267 6 P C 0.947 178.148 177.300 -0.166 0.000 1.201 6 P CA -0.418 62.637 63.100 -0.076 0.000 0.775 6 P CB 0.638 32.335 31.700 -0.005 0.000 0.854 7 K N 2.640 122.976 120.400 -0.108 0.000 2.044 7 K HA -0.068 4.251 4.320 -0.003 0.000 0.204 7 K C 0.429 176.984 176.600 -0.075 0.000 1.049 7 K CA 1.268 57.494 56.287 -0.102 0.000 0.945 7 K CB -0.202 32.265 32.500 -0.055 0.000 0.724 7 K HN 0.569 nan 8.250 nan 0.000 0.440 8 E N 2.853 123.026 120.200 -0.044 0.000 2.081 8 E HA 0.003 4.352 4.350 -0.003 0.000 0.270 8 E C -0.068 176.524 176.600 -0.013 0.000 1.180 8 E CA -0.118 56.271 56.400 -0.018 0.000 0.926 8 E CB -0.294 29.404 29.700 -0.004 0.000 1.035 8 E HN 0.185 nan 8.360 nan 0.000 0.418 9 I N 2.806 123.373 120.570 -0.006 0.000 2.752 9 I HA -0.123 4.046 4.170 -0.003 0.000 0.289 9 I C 0.328 176.466 176.117 0.036 0.000 1.197 9 I CA -0.054 61.251 61.300 0.008 0.000 1.432 9 I CB 0.321 38.351 38.000 0.050 0.000 1.359 9 I HN 0.358 nan 8.210 nan 0.000 0.571 10 V N 2.834 122.780 119.914 0.054 0.000 2.305 10 V HA 0.353 4.471 4.120 -0.003 0.000 0.275 10 V C -0.206 175.944 176.094 0.094 0.000 1.020 10 V CA -0.874 61.474 62.300 0.079 0.000 0.811 10 V CB 1.129 33.016 31.823 0.106 0.000 1.031 10 V HN 0.662 nan 8.190 nan 0.000 0.439 11 E N 4.327 124.573 120.200 0.076 0.000 1.932 11 E HA 0.290 4.638 4.350 -0.003 0.000 0.275 11 E C 0.169 176.806 176.600 0.061 0.000 1.159 11 E CA 0.083 56.531 56.400 0.079 0.000 0.905 11 E CB 0.237 29.985 29.700 0.080 0.000 1.059 11 E HN 0.702 nan 8.360 nan 0.000 0.400 12 R N 2.904 123.440 120.500 0.060 0.000 2.490 12 R HA 0.230 4.568 4.340 -0.003 0.000 0.278 12 R C 1.078 177.395 176.300 0.028 0.000 1.069 12 R CA -0.042 56.079 56.100 0.034 0.000 1.080 12 R CB 0.773 31.084 30.300 0.017 0.000 1.030 12 R HN 0.506 nan 8.270 nan 0.000 0.491 13 K N 0.457 120.868 120.400 0.017 0.000 2.391 13 K HA 0.290 4.608 4.320 -0.003 0.000 0.197 13 K C 0.920 177.524 176.600 0.007 0.000 1.087 13 K CA 0.417 56.713 56.287 0.016 0.000 1.012 13 K CB 0.972 33.482 32.500 0.017 0.000 0.925 13 K HN 0.448 nan 8.250 nan 0.000 0.547 14 A N 0.904 123.722 122.820 -0.004 0.000 1.933 14 A HA 0.319 4.637 4.320 -0.003 0.000 0.198 14 A C 0.371 177.939 177.584 -0.026 0.000 1.617 14 A CA -0.368 51.662 52.037 -0.012 0.000 1.039 14 A CB 0.347 19.340 19.000 -0.013 0.000 1.066 14 A HN 0.170 nan 8.150 nan 0.000 0.484 15 L N 2.306 123.505 121.223 -0.041 0.000 2.385 15 L HA 0.300 4.639 4.340 -0.003 0.000 0.281 15 L C 0.024 176.848 176.870 -0.077 0.000 1.106 15 L CA -0.353 54.446 54.840 -0.070 0.000 0.856 15 L CB 0.531 42.531 42.059 -0.097 0.000 1.186 15 L HN 0.311 nan 8.230 nan 0.000 0.453 16 R N 5.503 125.959 120.500 -0.072 0.000 2.357 16 R HA 0.598 4.937 4.340 -0.003 0.000 0.296 16 R C -1.102 175.129 176.300 -0.114 0.000 1.052 16 R CA -0.082 55.977 56.100 -0.069 0.000 0.988 16 R CB 0.631 30.905 30.300 -0.044 0.000 1.025 16 R HN 0.539 nan 8.270 nan 0.000 0.469 17 I N 3.876 124.370 120.570 -0.127 0.000 2.512 17 I HA 0.254 4.422 4.170 -0.003 0.000 0.287 17 I C -0.667 175.394 176.117 -0.094 0.000 1.069 17 I CA -1.137 60.049 61.300 -0.191 0.000 1.056 17 I CB 1.933 39.682 38.000 -0.418 0.000 1.229 17 I HN 0.700 nan 8.210 nan 0.000 0.429 18 N N 4.024 122.654 118.700 -0.117 0.000 2.610 18 N HA -0.116 4.622 4.740 -0.003 0.000 0.271 18 N C -2.544 173.018 175.510 0.086 0.000 1.146 18 N CA 0.345 53.342 53.050 -0.088 0.000 0.711 18 N CB -0.825 37.638 38.487 -0.039 0.000 0.883 18 N HN 0.427 nan 8.380 nan 0.000 0.548 19 P HA 0.335 nan 4.420 nan 0.000 0.278 19 P C -0.668 176.743 177.300 0.186 0.000 1.258 19 P CA -0.521 62.625 63.100 0.076 0.000 0.811 19 P CB 1.177 32.880 31.700 0.005 0.000 1.063 20 A N 1.994 124.851 122.820 0.063 0.000 3.264 20 A HA 0.413 4.731 4.320 -0.003 0.000 0.299 20 A C 0.324 177.939 177.584 0.051 0.000 1.272 20 A CA -0.143 51.913 52.037 0.032 0.000 1.030 20 A CB -0.843 18.041 19.000 -0.193 0.000 1.102 20 A HN 0.630 nan 8.150 nan 0.000 0.615 21 K N -2.185 118.263 120.400 0.081 0.000 2.931 21 K HA 0.509 4.827 4.320 -0.003 0.000 0.292 21 K C -1.060 175.566 176.600 0.044 0.000 1.077 21 K CA -0.692 55.651 56.287 0.093 0.000 0.829 21 K CB 0.189 32.732 32.500 0.071 0.000 1.488 21 K HN 0.050 nan 8.250 nan 0.000 0.358 22 T N -0.827 113.752 114.554 0.042 0.000 2.907 22 T HA 0.577 4.926 4.350 -0.003 0.000 0.290 22 T C 0.651 175.368 174.700 0.028 0.000 1.066 22 T CA -0.631 61.468 62.100 -0.003 0.000 1.012 22 T CB 0.854 69.682 68.868 -0.067 0.000 1.184 22 T HN 1.008 nan 8.240 nan 0.000 0.522 23 C N 0.690 119.988 119.300 -0.002 0.000 2.767 23 C HA 0.214 4.672 4.460 -0.003 0.000 0.353 23 C C 2.089 177.042 174.990 -0.062 0.000 1.376 23 C CA -0.379 58.631 59.018 -0.013 0.000 2.284 23 C CB -0.789 26.965 27.740 0.023 0.000 2.535 23 C HN 0.961 nan 8.230 nan 0.000 0.745 24 Q N 1.103 120.865 119.800 -0.064 0.000 2.014 24 Q HA -0.149 4.189 4.340 -0.003 0.000 0.207 24 Q C -0.159 175.773 176.000 -0.113 0.000 0.993 24 Q CA 2.541 58.292 55.803 -0.087 0.000 0.850 24 Q CB -1.494 27.200 28.738 -0.074 0.000 0.916 24 Q HN 0.694 nan 8.270 nan 0.000 0.417 25 P HA -0.184 nan 4.420 nan 0.000 0.218 25 P C 1.247 178.425 177.300 -0.203 0.000 1.150 25 P CA 1.340 64.402 63.100 -0.064 0.000 0.841 25 P CB -0.024 31.787 31.700 0.185 0.000 0.784 26 V N -0.861 118.881 119.914 -0.286 0.000 2.453 26 V HA -0.097 4.021 4.120 -0.003 0.000 0.247 26 V C 2.583 178.654 176.094 -0.037 0.000 1.048 26 V CA 2.269 64.478 62.300 -0.153 0.000 1.049 26 V CB -1.936 29.791 31.823 -0.160 0.000 0.672 26 V HN 0.149 nan 8.190 nan 0.000 0.457 27 G N -0.057 108.666 108.800 -0.129 0.000 2.432 27 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.219 27 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.219 27 G C 1.698 176.716 174.900 0.197 0.000 1.135 27 G CA 0.984 46.075 45.100 -0.015 0.000 0.767 27 G HN 0.605 nan 8.290 nan 0.000 0.550 28 A N 0.055 122.826 122.820 -0.081 0.000 2.014 28 A HA 0.201 4.519 4.320 -0.003 0.000 0.218 28 A C 2.292 179.711 177.584 -0.275 0.000 1.163 28 A CA 1.510 53.410 52.037 -0.228 0.000 0.652 28 A CB -0.258 18.498 19.000 -0.408 0.000 0.808 28 A HN 0.392 nan 8.150 nan 0.000 0.449 29 M N -2.286 117.185 119.600 -0.215 0.000 2.123 29 M HA -0.058 4.421 4.480 -0.003 0.000 0.263 29 M C 2.136 178.522 176.300 0.144 0.000 1.069 29 M CA 1.703 57.002 55.300 -0.002 0.000 1.133 29 M CB -0.299 32.381 32.600 0.133 0.000 1.356 29 M HN 0.576 nan 8.290 nan 0.000 0.415 30 Y N 0.887 121.268 120.300 0.135 0.000 2.053 30 Y HA -0.330 4.218 4.550 -0.003 0.000 0.277 30 Y C 2.274 178.318 175.900 0.240 0.000 1.159 30 Y CA 2.250 60.487 58.100 0.229 0.000 1.125 30 Y CB -0.831 37.848 38.460 0.365 0.000 0.969 30 Y HN 0.290 nan 8.280 nan 0.000 0.492 31 A N 0.613 123.607 122.820 0.289 0.000 1.927 31 A HA -0.258 4.060 4.320 -0.003 0.000 0.220 31 A C 2.437 179.991 177.584 -0.050 0.000 1.185 31 A CA 2.580 54.640 52.037 0.039 0.000 0.639 31 A CB -1.691 17.130 19.000 -0.299 0.000 0.820 31 A HN 0.715 nan 8.150 nan 0.000 0.451 32 A N -0.945 121.869 122.820 -0.011 0.000 1.972 32 A HA 0.016 4.335 4.320 -0.003 0.000 0.219 32 A C 2.020 179.613 177.584 0.016 0.000 1.169 32 A CA 1.474 53.524 52.037 0.022 0.000 0.635 32 A CB -0.504 18.550 19.000 0.090 0.000 0.810 32 A HN 0.460 nan 8.150 nan 0.000 0.446 33 L N -0.481 120.731 121.223 -0.019 0.000 2.551 33 L HA -0.002 4.336 4.340 -0.003 0.000 0.228 33 L C 2.265 179.095 176.870 -0.067 0.000 1.153 33 L CA 0.775 55.592 54.840 -0.038 0.000 0.851 33 L CB -0.074 41.937 42.059 -0.081 0.000 0.959 33 L HN 0.437 nan 8.230 nan 0.000 0.451 34 G N -0.844 107.907 108.800 -0.081 0.000 2.985 34 G HA2 0.111 4.070 3.960 -0.003 0.000 0.209 34 G HA3 0.111 4.070 3.960 -0.003 0.000 0.209 34 G C 0.629 175.552 174.900 0.038 0.000 1.165 34 G CA -0.157 44.923 45.100 -0.034 0.000 0.776 34 G HN 0.055 nan 8.290 nan 0.000 0.541 35 I N 0.309 120.907 120.570 0.046 0.000 2.412 35 I HA 0.259 4.427 4.170 -0.003 0.000 0.296 35 I C -0.086 176.092 176.117 0.103 0.000 0.987 35 I CA -1.661 59.681 61.300 0.069 0.000 1.180 35 I CB 1.174 39.198 38.000 0.041 0.000 1.340 35 I HN 0.094 nan 8.210 nan 0.000 0.455 36 H N 6.407 125.477 119.070 0.000 0.000 2.683 36 H HA 0.060 4.614 4.556 -0.003 0.000 0.339 36 H C 0.012 175.318 175.328 -0.036 0.000 1.081 36 H CA 0.174 56.221 56.048 -0.002 0.000 1.432 36 H CB 0.521 30.278 29.762 -0.010 0.000 1.462 36 H HN 0.569 nan 8.280 nan 0.000 0.557 37 N N 1.772 120.242 118.700 -0.384 0.000 2.735 37 N HA -0.208 4.530 4.740 -0.003 0.000 0.248 37 N C -1.190 174.040 175.510 -0.466 0.000 1.083 37 N CA 0.901 53.590 53.050 -0.602 0.000 0.703 37 N CB -1.705 36.384 38.487 -0.663 0.000 1.005 37 N HN 0.412 nan 8.380 nan 0.000 0.550 38 C N 0.406 119.621 119.300 -0.141 0.000 2.417 38 C HA 0.763 5.221 4.460 -0.003 0.000 0.324 38 C C -0.437 174.628 174.990 0.126 0.000 1.240 38 C CA -1.136 57.867 59.018 -0.025 0.000 1.632 38 C CB 0.652 28.400 27.740 0.014 0.000 2.241 38 C HN 0.379 nan 8.230 nan 0.000 0.499 39 L N 8.779 130.080 121.223 0.129 0.000 2.298 39 L HA 0.658 4.996 4.340 -0.003 0.000 0.284 39 L C -2.230 174.714 176.870 0.123 0.000 1.013 39 L CA -2.171 52.774 54.840 0.175 0.000 0.824 39 L CB 1.295 43.464 42.059 0.183 0.000 1.221 39 L HN 0.522 nan 8.230 nan 0.000 0.418 40 P HA 0.069 nan 4.420 nan 0.000 0.266 40 P C -1.265 176.138 177.300 0.173 0.000 1.195 40 P CA 0.319 63.540 63.100 0.202 0.000 0.768 40 P CB 0.325 32.181 31.700 0.259 0.000 0.838 41 H N 1.171 120.221 119.070 -0.032 0.000 2.689 41 H HA 0.254 4.808 4.556 -0.003 0.000 0.346 41 H C -0.995 174.135 175.328 -0.330 0.000 1.037 41 H CA -0.543 55.437 56.048 -0.114 0.000 1.234 41 H CB 1.561 31.277 29.762 -0.077 0.000 1.572 41 H HN 0.173 nan 8.280 nan 0.000 0.524 42 S N 3.726 119.144 115.700 -0.470 0.000 2.405 42 S HA 0.010 4.478 4.470 -0.003 0.000 0.291 42 S C -0.334 174.037 174.600 -0.382 0.000 1.137 42 S CA -0.334 57.636 58.200 -0.382 0.000 1.061 42 S CB -0.732 62.340 63.200 -0.212 0.000 1.001 42 S HN 0.598 nan 8.310 nan 0.000 0.507 43 H N 3.877 122.808 119.070 -0.231 0.000 3.067 43 H HA 0.565 5.119 4.556 -0.003 0.000 0.265 43 H C 0.585 175.731 175.328 -0.303 0.000 1.234 43 H CA 1.159 57.163 56.048 -0.073 0.000 1.452 43 H CB -0.409 29.426 29.762 0.122 0.000 1.527 43 H HN 0.786 nan 8.280 nan 0.000 0.486 44 G N 1.749 110.014 108.800 -0.892 0.000 2.398 44 G HA2 0.029 3.987 3.960 -0.003 0.000 0.251 44 G HA3 0.029 3.987 3.960 -0.003 0.000 0.251 44 G C -0.928 173.447 174.900 -0.875 0.000 1.277 44 G CA -0.465 43.813 45.100 -1.369 0.000 0.927 44 G HN 0.582 nan 8.290 nan 0.000 0.477 45 S N 0.237 115.568 115.700 -0.615 0.000 2.599 45 S HA 0.153 4.621 4.470 -0.003 0.000 0.303 45 S C 1.267 175.728 174.600 -0.232 0.000 1.267 45 S CA 0.870 58.892 58.200 -0.297 0.000 1.055 45 S CB 1.563 64.641 63.200 -0.204 0.000 0.790 45 S HN 0.971 nan 8.310 nan 0.000 0.500 46 Q N 3.493 123.200 119.800 -0.155 0.000 2.020 46 Q HA -0.032 4.306 4.340 -0.003 0.000 0.202 46 Q C 2.116 177.995 176.000 -0.201 0.000 0.982 46 Q CA 2.172 57.886 55.803 -0.148 0.000 0.838 46 Q CB -1.119 27.566 28.738 -0.088 0.000 0.899 46 Q HN 0.918 nan 8.270 nan 0.000 0.423 47 G N -0.864 107.787 108.800 -0.248 0.000 2.534 47 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.217 47 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.217 47 G C 1.429 176.047 174.900 -0.469 0.000 1.128 47 G CA 0.660 45.529 45.100 -0.384 0.000 0.784 47 G HN 0.467 nan 8.290 nan 0.000 0.542 48 C N -0.280 118.795 119.300 -0.375 0.000 2.442 48 C HA -0.119 4.340 4.460 -0.003 0.000 0.279 48 C C 3.065 177.692 174.990 -0.605 0.000 1.237 48 C CA 0.837 59.541 59.018 -0.524 0.000 1.722 48 C CB -1.252 26.260 27.740 -0.379 0.000 2.056 48 C HN 0.629 nan 8.230 nan 0.000 0.469 49 C N 1.508 120.623 119.300 -0.309 0.000 2.393 49 C HA -0.160 4.299 4.460 -0.003 0.000 0.276 49 C C 3.053 178.002 174.990 -0.069 0.000 1.215 49 C CA 2.275 61.211 59.018 -0.138 0.000 1.743 49 C CB -1.414 26.250 27.740 -0.128 0.000 2.044 49 C HN 0.726 nan 8.230 nan 0.000 0.464 50 S N -0.119 115.520 115.700 -0.103 0.000 2.359 50 S HA -0.208 4.260 4.470 -0.003 0.000 0.222 50 S C 1.696 176.344 174.600 0.080 0.000 1.038 50 S CA 1.942 60.120 58.200 -0.036 0.000 1.051 50 S CB -0.929 62.205 63.200 -0.109 0.000 0.944 50 S HN 0.687 nan 8.310 nan 0.000 0.433 51 Y N 2.150 122.409 120.300 -0.068 0.000 2.114 51 Y HA -0.189 4.359 4.550 -0.003 0.000 0.282 51 Y C 2.541 178.540 175.900 0.165 0.000 1.165 51 Y CA 1.115 59.223 58.100 0.014 0.000 1.148 51 Y CB -1.425 37.019 38.460 -0.026 0.000 0.972 51 Y HN 0.555 nan 8.280 nan 0.000 0.504 52 H N -1.015 118.188 119.070 0.221 0.000 2.357 52 H HA -0.075 4.479 4.556 -0.003 0.000 0.301 52 H C 2.241 177.681 175.328 0.187 0.000 1.082 52 H CA 0.875 57.034 56.048 0.186 0.000 1.342 52 H CB -0.000 29.863 29.762 0.168 0.000 1.389 52 H HN 0.219 nan 8.280 nan 0.000 0.511 53 R N 0.074 120.736 120.500 0.270 0.000 2.189 53 R HA -0.054 4.284 4.340 -0.003 0.000 0.223 53 R C 2.001 178.410 176.300 0.182 0.000 1.092 53 R CA 1.322 57.542 56.100 0.200 0.000 0.989 53 R CB -0.081 30.295 30.300 0.126 0.000 0.876 53 R HN 0.217 nan 8.270 nan 0.000 0.457 54 T N 0.606 115.268 114.554 0.180 0.000 2.894 54 T HA -0.052 4.297 4.350 -0.003 0.000 0.258 54 T C 2.024 176.804 174.700 0.134 0.000 1.043 54 T CA 1.287 63.472 62.100 0.141 0.000 1.141 54 T CB 0.017 68.968 68.868 0.139 0.000 0.873 54 T HN 0.131 nan 8.240 nan 0.000 0.449 55 V N 1.183 121.188 119.914 0.151 0.000 2.469 55 V HA -0.135 3.983 4.120 -0.003 0.000 0.251 55 V C 2.327 178.521 176.094 0.166 0.000 1.064 55 V CA 1.529 63.882 62.300 0.089 0.000 1.066 55 V CB -1.306 30.578 31.823 0.102 0.000 0.667 55 V HN 0.398 nan 8.190 nan 0.000 0.461 56 L N 0.595 122.014 121.223 0.327 0.000 2.044 56 L HA -0.073 4.265 4.340 -0.003 0.000 0.205 56 L C 2.832 179.939 176.870 0.395 0.000 1.075 56 L CA 1.714 56.852 54.840 0.495 0.000 0.747 56 L CB -0.800 41.567 42.059 0.514 0.000 0.903 56 L HN 0.298 nan 8.230 nan 0.000 0.435 57 S N -0.048 115.791 115.700 0.232 0.000 2.400 57 S HA -0.144 4.324 4.470 -0.003 0.000 0.232 57 S C 1.928 176.580 174.600 0.087 0.000 1.025 57 S CA 1.213 59.498 58.200 0.143 0.000 0.993 57 S CB -0.260 62.997 63.200 0.095 0.000 0.808 57 S HN 0.399 nan 8.310 nan 0.000 0.478 58 R N -0.421 120.115 120.500 0.061 0.000 2.276 58 R HA 0.118 4.456 4.340 -0.003 0.000 0.196 58 R C 1.951 178.223 176.300 -0.047 0.000 0.961 58 R CA 0.607 56.703 56.100 -0.006 0.000 1.024 58 R CB -0.130 30.156 30.300 -0.024 0.000 0.940 58 R HN 0.456 nan 8.270 nan 0.000 0.480 59 H N 0.087 119.043 119.070 -0.190 0.000 2.320 59 H HA 0.040 4.595 4.556 -0.003 0.000 0.309 59 H C 1.105 176.249 175.328 -0.307 0.000 1.057 59 H CA 1.311 57.158 56.048 -0.336 0.000 1.374 59 H CB -0.038 29.369 29.762 -0.592 0.000 1.421 59 H HN -0.005 nan 8.280 nan 0.000 0.532 60 F N 0.418 120.195 119.950 -0.287 0.000 2.743 60 F HA 0.205 4.730 4.527 -0.003 0.000 0.297 60 F C 0.553 175.805 175.800 -0.914 0.000 1.131 60 F CA 0.235 57.763 58.000 -0.787 0.000 1.426 60 F CB 0.061 38.788 39.000 -0.454 0.000 1.116 60 F HN -0.066 nan 8.300 nan 0.000 0.583 61 K N 1.530 121.780 120.400 -0.249 0.000 3.257 61 K HA -0.187 4.132 4.320 -0.003 0.000 0.270 61 K C -0.948 175.601 176.600 -0.084 0.000 0.984 61 K CA 0.450 56.661 56.287 -0.126 0.000 0.739 61 K CB -1.443 31.012 32.500 -0.076 0.000 1.351 61 K HN 0.263 nan 8.250 nan 0.000 0.463 62 E N -0.630 119.554 120.200 -0.027 0.000 2.390 62 E HA 0.348 4.697 4.350 -0.003 0.000 0.277 62 E C -2.648 173.976 176.600 0.039 0.000 0.939 62 E CA -1.982 54.414 56.400 -0.006 0.000 0.769 62 E CB 1.925 31.581 29.700 -0.075 0.000 1.251 62 E HN -0.088 nan 8.360 nan 0.000 0.450 63 P HA 0.260 nan 4.420 nan 0.000 0.271 63 P C -1.182 176.155 177.300 0.062 0.000 1.218 63 P CA -0.319 62.814 63.100 0.055 0.000 0.780 63 P CB 0.736 32.477 31.700 0.069 0.000 0.901 64 A N 4.401 127.267 122.820 0.076 0.000 2.363 64 A HA 0.562 4.880 4.320 -0.003 0.000 0.296 64 A C -0.088 177.537 177.584 0.068 0.000 1.237 64 A CA -0.666 51.426 52.037 0.091 0.000 0.773 64 A CB 0.528 19.622 19.000 0.158 0.000 1.153 64 A HN 0.361 nan 8.150 nan 0.000 0.473 65 M N 1.704 121.330 119.600 0.043 0.000 2.249 65 M HA 0.700 5.178 4.480 -0.003 0.000 0.351 65 M C 0.206 176.523 176.300 0.028 0.000 1.180 65 M CA 0.069 55.371 55.300 0.004 0.000 1.127 65 M CB 1.180 33.753 32.600 -0.045 0.000 1.546 65 M HN 0.973 nan 8.290 nan 0.000 0.461 66 A N 2.001 124.823 122.820 0.002 0.000 2.612 66 A HA 0.748 5.066 4.320 -0.003 0.000 0.293 66 A C -0.713 176.853 177.584 -0.030 0.000 1.075 66 A CA -0.663 51.389 52.037 0.024 0.000 0.680 66 A CB 1.269 20.312 19.000 0.072 0.000 1.279 66 A HN 0.788 nan 8.150 nan 0.000 0.411 67 S N -0.011 115.675 115.700 -0.022 0.000 2.621 67 S HA 0.897 5.365 4.470 -0.003 0.000 0.302 67 S C -0.140 174.320 174.600 -0.233 0.000 1.093 67 S CA -0.178 57.997 58.200 -0.041 0.000 1.017 67 S CB 1.521 64.792 63.200 0.118 0.000 1.077 67 S HN 1.326 nan 8.310 nan 0.000 0.517 68 T N -0.493 113.934 114.554 -0.212 0.000 2.912 68 T HA 0.473 4.821 4.350 -0.003 0.000 0.288 68 T C 0.709 175.313 174.700 -0.160 0.000 1.030 68 T CA -0.869 61.039 62.100 -0.320 0.000 1.020 68 T CB 1.533 70.293 68.868 -0.181 0.000 1.056 68 T HN 0.457 nan 8.240 nan 0.000 0.480 69 S N 0.926 116.552 115.700 -0.123 0.000 2.515 69 S HA 0.018 4.486 4.470 -0.003 0.000 0.231 69 S C 1.015 175.739 174.600 0.208 0.000 0.987 69 S CA 0.445 58.777 58.200 0.220 0.000 0.936 69 S CB -0.562 62.908 63.200 0.451 0.000 0.766 69 S HN 0.878 nan 8.310 nan 0.000 0.528 70 S N 1.181 116.933 115.700 0.087 0.000 3.614 70 S HA -0.157 4.311 4.470 -0.003 0.000 0.360 70 S C 0.039 174.737 174.600 0.163 0.000 1.023 70 S CA 0.045 58.290 58.200 0.074 0.000 1.114 70 S CB -1.745 61.479 63.200 0.040 0.000 0.907 70 S HN 0.422 nan 8.310 nan 0.000 0.470 71 F N 2.188 122.096 119.950 -0.070 0.000 2.646 71 F HA 0.251 4.776 4.527 -0.003 0.000 0.363 71 F C 1.722 177.497 175.800 -0.041 0.000 1.143 71 F CA 0.510 58.476 58.000 -0.056 0.000 1.356 71 F CB 0.194 39.147 39.000 -0.079 0.000 1.055 71 F HN 0.400 nan 8.300 nan 0.000 0.606 72 T N -1.398 113.228 114.554 0.119 0.000 2.773 72 T HA 0.327 4.675 4.350 -0.003 0.000 0.278 72 T C 0.907 175.639 174.700 0.053 0.000 1.011 72 T CA -0.556 61.580 62.100 0.060 0.000 1.014 72 T CB 1.388 70.268 68.868 0.020 0.000 1.293 72 T HN 0.535 nan 8.240 nan 0.000 0.554 73 E N 0.419 120.642 120.200 0.038 0.000 2.097 73 E HA -0.097 4.252 4.350 -0.003 0.000 0.196 73 E C 2.150 178.769 176.600 0.031 0.000 1.000 73 E CA 2.054 58.474 56.400 0.033 0.000 0.804 73 E CB -1.031 28.684 29.700 0.025 0.000 0.740 73 E HN 0.828 nan 8.360 nan 0.000 0.454 74 G N -0.185 108.639 108.800 0.040 0.000 2.443 74 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.219 74 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.219 74 G C 1.546 176.492 174.900 0.076 0.000 1.131 74 G CA 0.628 45.787 45.100 0.098 0.000 0.775 74 G HN 0.410 nan 8.290 nan 0.000 0.547 75 A N 0.625 123.398 122.820 -0.079 0.000 2.119 75 A HA 0.195 4.513 4.320 -0.003 0.000 0.217 75 A C 2.262 179.761 177.584 -0.141 0.000 1.153 75 A CA 1.493 53.365 52.037 -0.274 0.000 0.692 75 A CB -0.113 18.386 19.000 -0.834 0.000 0.799 75 A HN 0.238 nan 8.150 nan 0.000 0.458 76 S N -0.660 115.022 115.700 -0.029 0.000 2.754 76 S HA 0.244 4.712 4.470 -0.003 0.000 0.223 76 S C 0.930 175.510 174.600 -0.034 0.000 0.951 76 S CA 0.689 58.897 58.200 0.013 0.000 0.954 76 S CB 0.114 63.337 63.200 0.039 0.000 0.780 76 S HN 0.347 nan 8.310 nan 0.000 0.509 77 V N -1.380 118.490 119.914 -0.073 0.000 3.279 77 V HA 0.267 4.385 4.120 -0.003 0.000 0.213 77 V C 0.587 176.523 176.094 -0.263 0.000 1.335 77 V CA 0.197 62.354 62.300 -0.240 0.000 1.317 77 V CB -0.334 31.237 31.823 -0.419 0.000 1.209 77 V HN 0.423 nan 8.190 nan 0.000 0.525 78 F N 1.832 121.753 119.950 -0.048 0.000 2.693 78 F HA 0.642 5.167 4.527 -0.003 0.000 0.303 78 F C 1.316 177.082 175.800 -0.058 0.000 1.097 78 F CA 0.407 58.380 58.000 -0.047 0.000 1.330 78 F CB 0.005 38.969 39.000 -0.060 0.000 1.067 78 F HN 0.351 nan 8.300 nan 0.000 0.565 79 G N 0.096 108.937 108.800 0.069 0.000 2.758 79 G HA2 -0.000 3.958 3.960 -0.003 0.000 0.686 79 G HA3 -0.000 3.958 3.960 -0.003 0.000 0.686 79 G C 0.632 175.408 174.900 -0.206 0.000 1.389 79 G CA -0.591 44.525 45.100 0.026 0.000 0.845 79 G HN 0.526 nan 8.290 nan 0.000 0.572 80 G N -0.312 108.364 108.800 -0.206 0.000 3.523 80 G HA2 0.538 4.496 3.960 -0.003 0.000 0.270 80 G HA3 0.538 4.496 3.960 -0.003 0.000 0.270 80 G C 1.345 176.146 174.900 -0.165 0.000 1.134 80 G CA 1.196 46.036 45.100 -0.434 0.000 0.825 80 G HN 1.590 nan 8.290 nan 0.000 0.534 81 G N 1.402 109.881 108.800 -0.536 0.000 2.404 81 G HA2 -0.161 3.798 3.960 -0.003 0.000 0.214 81 G HA3 -0.161 3.798 3.960 -0.003 0.000 0.214 81 G C 2.061 176.639 174.900 -0.536 0.000 1.189 81 G CA 1.416 45.786 45.100 -1.217 0.000 0.789 81 G HN 0.447 nan 8.290 nan 0.000 0.533 82 S N 1.385 116.897 115.700 -0.314 0.000 2.383 82 S HA -0.170 4.298 4.470 -0.003 0.000 0.229 82 S C 1.994 176.521 174.600 -0.122 0.000 1.030 82 S CA 1.316 59.409 58.200 -0.178 0.000 1.002 82 S CB -0.476 62.633 63.200 -0.153 0.000 0.829 82 S HN 0.508 nan 8.310 nan 0.000 0.467 83 N N 1.974 120.605 118.700 -0.114 0.000 2.106 83 N HA -0.006 4.733 4.740 -0.003 0.000 0.188 83 N C 1.923 177.484 175.510 0.085 0.000 1.029 83 N CA 1.763 54.810 53.050 -0.004 0.000 0.848 83 N CB -0.373 38.111 38.487 -0.005 0.000 1.007 83 N HN 0.526 nan 8.380 nan 0.000 0.423 84 I N 0.757 121.383 120.570 0.094 0.000 2.353 84 I HA -0.137 4.031 4.170 -0.003 0.000 0.248 84 I C 2.043 178.136 176.117 -0.040 0.000 1.119 84 I CA 1.081 62.420 61.300 0.064 0.000 1.417 84 I CB -0.355 37.601 38.000 -0.075 0.000 1.078 84 I HN -0.093 nan 8.210 nan 0.000 0.421 85 K N 1.007 121.361 120.400 -0.076 0.000 2.103 85 K HA -0.120 4.198 4.320 -0.003 0.000 0.207 85 K C 2.159 178.749 176.600 -0.017 0.000 1.048 85 K CA 2.028 58.287 56.287 -0.047 0.000 0.930 85 K CB -0.282 32.182 32.500 -0.061 0.000 0.716 85 K HN 0.341 nan 8.250 nan 0.000 0.444 86 T N 0.526 115.073 114.554 -0.011 0.000 2.812 86 T HA -0.062 4.286 4.350 -0.003 0.000 0.264 86 T C 1.934 176.648 174.700 0.025 0.000 1.042 86 T CA 1.135 63.239 62.100 0.006 0.000 1.140 86 T CB -0.171 68.698 68.868 0.003 0.000 0.870 86 T HN 0.301 nan 8.240 nan 0.000 0.445 87 A N 1.097 123.943 122.820 0.044 0.000 1.908 87 A HA -0.063 4.255 4.320 -0.003 0.000 0.218 87 A C 2.547 180.118 177.584 -0.022 0.000 1.181 87 A CA 1.320 53.398 52.037 0.067 0.000 0.627 87 A CB -1.076 18.041 19.000 0.196 0.000 0.818 87 A HN 0.345 nan 8.150 nan 0.000 0.445 88 V N 0.091 119.965 119.914 -0.067 0.000 2.407 88 V HA -0.273 3.846 4.120 -0.003 0.000 0.248 88 V C 2.466 178.567 176.094 0.011 0.000 1.055 88 V CA 2.333 64.574 62.300 -0.099 0.000 1.049 88 V CB -0.611 31.204 31.823 -0.013 0.000 0.662 88 V HN 0.546 nan 8.190 nan 0.000 0.455 89 K N -0.160 120.274 120.400 0.056 0.000 2.025 89 K HA -0.134 4.184 4.320 -0.003 0.000 0.207 89 K C 2.048 178.688 176.600 0.065 0.000 1.049 89 K CA 1.416 57.759 56.287 0.093 0.000 0.933 89 K CB -0.269 32.263 32.500 0.053 0.000 0.714 89 K HN 0.360 nan 8.250 nan 0.000 0.438 90 N N 1.067 119.784 118.700 0.027 0.000 2.331 90 N HA -0.041 4.697 4.740 -0.003 0.000 0.180 90 N C 1.783 177.288 175.510 -0.009 0.000 1.019 90 N CA 0.794 53.848 53.050 0.006 0.000 0.881 90 N CB -0.001 38.503 38.487 0.028 0.000 0.972 90 N HN 0.159 nan 8.380 nan 0.000 0.435 91 I N -0.206 120.365 120.570 0.002 0.000 2.163 91 I HA -0.233 3.935 4.170 -0.003 0.000 0.240 91 I C 1.568 177.656 176.117 -0.048 0.000 1.081 91 I CA 0.962 62.257 61.300 -0.008 0.000 1.353 91 I CB -0.191 37.682 38.000 -0.212 0.000 1.054 91 I HN -0.050 nan 8.210 nan 0.000 0.407 92 F N 0.844 120.818 119.950 0.040 0.000 2.186 92 F HA -0.151 4.374 4.527 -0.003 0.000 0.299 92 F C 2.763 178.557 175.800 -0.010 0.000 1.090 92 F CA 1.086 59.096 58.000 0.017 0.000 1.307 92 F CB -0.896 38.103 39.000 -0.002 0.000 1.019 92 F HN -0.018 nan 8.300 nan 0.000 0.489 93 S N 0.146 115.929 115.700 0.139 0.000 2.357 93 S HA -0.062 4.406 4.470 -0.003 0.000 0.221 93 S C 2.138 176.705 174.600 -0.055 0.000 1.031 93 S CA 1.048 59.267 58.200 0.032 0.000 0.982 93 S CB -0.419 62.781 63.200 -0.001 0.000 0.853 93 S HN 0.264 nan 8.310 nan 0.000 0.458 94 L N -1.170 119.936 121.223 -0.195 0.000 2.253 94 L HA 0.144 4.482 4.340 -0.003 0.000 0.205 94 L C 1.510 178.116 176.870 -0.439 0.000 1.078 94 L CA 1.044 55.614 54.840 -0.450 0.000 0.805 94 L CB -0.239 41.278 42.059 -0.903 0.000 0.963 94 L HN 0.323 nan 8.230 nan 0.000 0.459 95 Y N -1.900 118.459 120.300 0.100 0.000 2.426 95 Y HA 0.217 4.765 4.550 -0.003 0.000 0.249 95 Y C 0.668 176.713 175.900 0.241 0.000 1.103 95 Y CA -1.250 56.932 58.100 0.136 0.000 1.256 95 Y CB -0.173 38.348 38.460 0.101 0.000 1.208 95 Y HN 0.106 nan 8.280 nan 0.000 0.519 96 N N 1.425 120.299 118.700 0.290 0.000 2.667 96 N HA -0.130 4.609 4.740 -0.003 0.000 0.263 96 N C -2.913 172.718 175.510 0.201 0.000 1.038 96 N CA 0.178 53.396 53.050 0.281 0.000 0.749 96 N CB -0.300 38.303 38.487 0.192 0.000 0.892 96 N HN 0.179 nan 8.380 nan 0.000 0.546 97 P HA 0.184 nan 4.420 nan 0.000 0.274 97 P C 0.202 177.551 177.300 0.081 0.000 1.231 97 P CA -0.206 62.823 63.100 -0.119 0.000 0.790 97 P CB 0.752 32.396 31.700 -0.093 0.000 0.951 98 D N 0.397 120.722 120.400 -0.125 0.000 2.149 98 D HA 0.064 4.702 4.640 -0.003 0.000 0.201 98 D C 0.710 177.038 176.300 0.047 0.000 0.972 98 D CA 1.240 55.211 54.000 -0.049 0.000 0.835 98 D CB 0.110 40.829 40.800 -0.134 0.000 0.966 98 D HN 0.334 nan 8.370 nan 0.000 0.476 99 I N -0.222 120.361 120.570 0.021 0.000 2.802 99 I HA 0.335 4.504 4.170 -0.003 0.000 0.298 99 I C -1.631 174.489 176.117 0.004 0.000 1.176 99 I CA -0.898 60.425 61.300 0.038 0.000 1.025 99 I CB 2.124 40.115 38.000 -0.016 0.000 1.243 99 I HN -0.303 nan 8.210 nan 0.000 0.424 100 I N 6.156 126.717 120.570 -0.015 0.000 2.465 100 I HA 0.575 4.743 4.170 -0.003 0.000 0.291 100 I C -0.251 175.835 176.117 -0.052 0.000 1.014 100 I CA -0.688 60.569 61.300 -0.072 0.000 1.093 100 I CB 1.964 39.847 38.000 -0.196 0.000 1.267 100 I HN 0.600 nan 8.210 nan 0.000 0.431 101 A N 6.651 129.471 122.820 0.000 0.000 2.256 101 A HA 0.704 5.022 4.320 -0.003 0.000 0.317 101 A C -0.463 177.174 177.584 0.089 0.000 1.318 101 A CA -0.474 51.578 52.037 0.026 0.000 0.894 101 A CB 0.627 19.668 19.000 0.068 0.000 1.165 101 A HN 0.463 nan 8.150 nan 0.000 0.525 102 V N 5.356 125.302 119.914 0.054 0.000 2.539 102 V HA 0.533 4.652 4.120 -0.003 0.000 0.292 102 V C 0.159 176.341 176.094 0.147 0.000 1.045 102 V CA -0.374 61.969 62.300 0.071 0.000 0.945 102 V CB 1.115 32.965 31.823 0.045 0.000 0.993 102 V HN 1.037 nan 8.190 nan 0.000 0.464 103 H N 1.038 120.215 119.070 0.178 0.000 3.008 103 H HA 0.693 5.247 4.556 -0.003 0.000 0.354 103 H C -0.788 174.644 175.328 0.172 0.000 1.252 103 H CA -0.655 55.483 56.048 0.151 0.000 1.117 103 H CB 1.818 31.637 29.762 0.095 0.000 1.857 103 H HN 0.602 nan 8.280 nan 0.000 0.547 104 T N -0.642 114.056 114.554 0.240 0.000 2.919 104 T HA 0.650 4.998 4.350 -0.003 0.000 0.282 104 T C -0.055 174.724 174.700 0.132 0.000 1.020 104 T CA -0.719 61.478 62.100 0.162 0.000 0.994 104 T CB 1.729 70.711 68.868 0.191 0.000 1.180 104 T HN 0.705 nan 8.240 nan 0.000 0.566 105 T N -0.525 114.057 114.554 0.046 0.000 2.864 105 T HA 0.348 4.696 4.350 -0.003 0.000 0.289 105 T C 1.560 176.295 174.700 0.058 0.000 1.082 105 T CA -0.582 61.540 62.100 0.038 0.000 1.009 105 T CB 0.948 69.776 68.868 -0.066 0.000 1.234 105 T HN 0.969 nan 8.240 nan 0.000 0.526 106 C N 0.379 119.744 119.300 0.109 0.000 2.411 106 C HA -0.030 4.428 4.460 -0.003 0.000 0.279 106 C C 2.420 177.498 174.990 0.145 0.000 1.288 106 C CA 0.071 59.221 59.018 0.220 0.000 1.764 106 C CB -1.755 26.141 27.740 0.259 0.000 1.974 106 C HN 0.733 nan 8.230 nan 0.000 0.498 107 L N 3.413 124.657 121.223 0.035 0.000 1.948 107 L HA -0.092 4.246 4.340 -0.003 0.000 0.212 107 L C 2.828 179.736 176.870 0.063 0.000 1.074 107 L CA 2.813 57.665 54.840 0.020 0.000 0.753 107 L CB -1.280 40.730 42.059 -0.082 0.000 0.888 107 L HN 0.452 nan 8.230 nan 0.000 0.432 108 S N -1.063 114.613 115.700 -0.039 0.000 2.387 108 S HA -0.194 4.274 4.470 -0.003 0.000 0.230 108 S C 1.778 176.489 174.600 0.185 0.000 1.035 108 S CA 1.245 59.521 58.200 0.127 0.000 1.014 108 S CB -0.762 62.441 63.200 0.005 0.000 0.836 108 S HN 0.549 nan 8.310 nan 0.000 0.466 109 E N 1.168 121.467 120.200 0.164 0.000 2.150 109 E HA -0.039 4.309 4.350 -0.003 0.000 0.193 109 E C 2.166 178.901 176.600 0.225 0.000 0.985 109 E CA 1.351 57.875 56.400 0.206 0.000 0.814 109 E CB -0.699 29.129 29.700 0.213 0.000 0.752 109 E HN 0.627 nan 8.360 nan 0.000 0.466 110 T N 1.506 116.177 114.554 0.195 0.000 2.896 110 T HA 0.026 4.374 4.350 -0.003 0.000 0.263 110 T C 2.055 176.818 174.700 0.105 0.000 1.050 110 T CA 0.340 62.506 62.100 0.110 0.000 1.140 110 T CB -0.082 68.809 68.868 0.039 0.000 0.877 110 T HN 0.081 nan 8.240 nan 0.000 0.457 111 L N 0.669 121.974 121.223 0.137 0.000 2.265 111 L HA 0.055 4.393 4.340 -0.003 0.000 0.215 111 L C 1.869 178.824 176.870 0.142 0.000 1.117 111 L CA 0.830 55.756 54.840 0.144 0.000 0.782 111 L CB -0.767 41.419 42.059 0.212 0.000 0.914 111 L HN 0.541 nan 8.230 nan 0.000 0.441 112 G N 0.400 109.292 108.800 0.153 0.000 2.198 112 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.257 112 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.257 112 G C -0.219 174.772 174.900 0.151 0.000 1.042 112 G CA 0.133 45.314 45.100 0.135 0.000 0.791 112 G HN 0.359 nan 8.290 nan 0.000 0.502 113 D N 0.642 121.177 120.400 0.226 0.000 2.348 113 D HA 0.341 4.979 4.640 -0.003 0.000 0.259 113 D C 0.532 176.947 176.300 0.192 0.000 1.296 113 D CA -0.028 54.153 54.000 0.301 0.000 0.931 113 D CB 0.551 41.664 40.800 0.522 0.000 1.067 113 D HN 0.170 nan 8.370 nan 0.000 0.503 114 D N 3.682 124.075 120.400 -0.011 0.000 2.542 114 D HA -0.043 4.595 4.640 -0.003 0.000 0.242 114 D C 1.080 177.083 176.300 -0.496 0.000 1.207 114 D CA 0.180 54.041 54.000 -0.231 0.000 1.172 114 D CB 0.003 40.644 40.800 -0.265 0.000 1.126 114 D HN 0.453 nan 8.370 nan 0.000 0.500 115 L N 4.315 125.390 121.223 -0.247 0.000 1.956 115 L HA -0.139 4.199 4.340 -0.003 0.000 0.216 115 L C -0.304 176.353 176.870 -0.355 0.000 1.073 115 L CA 1.275 55.949 54.840 -0.276 0.000 0.762 115 L CB -1.236 40.594 42.059 -0.381 0.000 0.889 115 L HN 0.387 nan 8.230 nan 0.000 0.433 116 P HA -0.238 nan 4.420 nan 0.000 0.218 116 P C 1.358 178.569 177.300 -0.149 0.000 1.150 116 P CA 2.481 65.469 63.100 -0.187 0.000 0.841 116 P CB -0.384 31.271 31.700 -0.074 0.000 0.784 117 T N -4.753 109.655 114.554 -0.244 0.000 2.985 117 T HA -0.110 4.238 4.350 -0.003 0.000 0.266 117 T C 1.788 176.408 174.700 -0.133 0.000 1.076 117 T CA 0.690 62.670 62.100 -0.199 0.000 1.135 117 T CB -1.126 67.599 68.868 -0.239 0.000 0.890 117 T HN -0.013 nan 8.240 nan 0.000 0.480 118 Y N 1.757 122.031 120.300 -0.044 0.000 2.220 118 Y HA 0.135 4.683 4.550 -0.003 0.000 0.291 118 Y C 2.532 178.408 175.900 -0.039 0.000 1.129 118 Y CA -0.654 57.420 58.100 -0.043 0.000 1.161 118 Y CB -0.771 37.647 38.460 -0.070 0.000 0.997 118 Y HN 0.138 nan 8.280 nan 0.000 0.522 119 I N -0.482 120.141 120.570 0.089 0.000 2.127 119 I HA -0.302 3.866 4.170 -0.003 0.000 0.241 119 I C 2.299 178.455 176.117 0.065 0.000 1.075 119 I CA 1.538 62.877 61.300 0.065 0.000 1.334 119 I CB -1.597 36.443 38.000 0.067 0.000 1.040 119 I HN 0.121 nan 8.210 nan 0.000 0.405 120 S N 0.419 116.144 115.700 0.041 0.000 2.365 120 S HA -0.258 4.210 4.470 -0.003 0.000 0.225 120 S C 1.930 176.552 174.600 0.037 0.000 1.039 120 S CA 1.390 59.609 58.200 0.031 0.000 1.033 120 S CB -0.381 62.822 63.200 0.006 0.000 0.887 120 S HN 0.496 nan 8.310 nan 0.000 0.447 121 Q N 0.338 120.168 119.800 0.050 0.000 2.061 121 Q HA -0.114 4.224 4.340 -0.003 0.000 0.204 121 Q C 2.318 178.349 176.000 0.052 0.000 0.984 121 Q CA 1.466 57.304 55.803 0.057 0.000 0.846 121 Q CB -0.304 28.491 28.738 0.093 0.000 0.902 121 Q HN 0.549 nan 8.270 nan 0.000 0.421 122 M N 0.799 120.435 119.600 0.060 0.000 2.180 122 M HA -0.208 4.270 4.480 -0.003 0.000 0.260 122 M C 2.059 178.382 176.300 0.038 0.000 1.071 122 M CA 1.646 56.976 55.300 0.050 0.000 1.096 122 M CB -0.420 32.217 32.600 0.061 0.000 1.276 122 M HN 0.165 nan 8.290 nan 0.000 0.426 123 E N 0.500 120.721 120.200 0.036 0.000 2.502 123 E HA -0.143 4.206 4.350 -0.003 0.000 0.194 123 E C 0.837 177.445 176.600 0.013 0.000 1.062 123 E CA 1.419 57.830 56.400 0.018 0.000 0.867 123 E CB -0.646 29.062 29.700 0.012 0.000 0.888 123 E HN 0.714 nan 8.360 nan 0.000 0.510 124 D N 1.187 121.598 120.400 0.018 0.000 2.234 124 D HA -0.043 4.595 4.640 -0.003 0.000 0.205 124 D C 1.136 177.442 176.300 0.010 0.000 0.962 124 D CA 1.091 55.098 54.000 0.011 0.000 0.855 124 D CB 0.047 40.855 40.800 0.013 0.000 0.951 124 D HN 0.142 nan 8.370 nan 0.000 0.500 125 A N -0.285 122.543 122.820 0.014 0.000 2.833 125 A HA 0.601 4.920 4.320 -0.003 0.000 0.293 125 A C 1.581 179.169 177.584 0.006 0.000 1.338 125 A CA -0.001 52.043 52.037 0.010 0.000 0.959 125 A CB -1.012 17.997 19.000 0.015 0.000 1.094 125 A HN 0.463 nan 8.150 nan 0.000 0.569 126 G N -0.182 108.619 108.800 0.001 0.000 2.337 126 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.290 126 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.290 126 G C 0.977 175.871 174.900 -0.009 0.000 1.003 126 G CA 0.982 46.077 45.100 -0.009 0.000 0.825 126 G HN 0.688 nan 8.290 nan 0.000 0.509 127 S N -0.830 114.874 115.700 0.006 0.000 2.425 127 S HA 0.224 4.692 4.470 -0.003 0.000 0.225 127 S C 1.115 175.728 174.600 0.022 0.000 1.024 127 S CA 0.530 58.743 58.200 0.022 0.000 0.951 127 S CB 0.338 63.565 63.200 0.045 0.000 0.796 127 S HN 0.532 nan 8.310 nan 0.000 0.498 128 I N 4.262 124.832 120.570 0.000 0.000 2.297 128 I HA 0.265 4.433 4.170 -0.003 0.000 0.291 128 I C -2.088 173.910 176.117 -0.199 0.000 1.033 128 I CA -2.392 58.871 61.300 -0.063 0.000 1.253 128 I CB 0.925 38.947 38.000 0.037 0.000 1.396 128 I HN 0.039 nan 8.210 nan 0.000 0.476 129 P HA 0.047 nan 4.420 nan 0.000 0.273 129 P C -0.723 176.440 177.300 -0.227 0.000 1.258 129 P CA -0.311 62.623 63.100 -0.277 0.000 0.802 129 P CB 0.445 31.950 31.700 -0.326 0.000 1.040 130 E N -0.981 119.122 120.200 -0.161 0.000 2.316 130 E HA 0.413 4.762 4.350 -0.003 0.000 0.275 130 E C 1.273 177.799 176.600 -0.124 0.000 1.029 130 E CA 0.458 56.791 56.400 -0.112 0.000 0.871 130 E CB -0.602 29.050 29.700 -0.081 0.000 1.022 130 E HN 0.777 nan 8.360 nan 0.000 0.418 131 G N 1.864 110.607 108.800 -0.095 0.000 2.162 131 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.260 131 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.260 131 G C 0.062 174.906 174.900 -0.095 0.000 0.976 131 G CA 0.197 45.248 45.100 -0.080 0.000 0.655 131 G HN 0.280 nan 8.290 nan 0.000 0.533 132 K N -0.615 119.699 120.400 -0.142 0.000 2.238 132 K HA 0.926 5.244 4.320 -0.003 0.000 0.239 132 K C -0.077 176.504 176.600 -0.033 0.000 0.987 132 K CA -0.646 55.551 56.287 -0.150 0.000 0.857 132 K CB 1.984 34.156 32.500 -0.546 0.000 1.154 132 K HN 0.267 nan 8.250 nan 0.000 0.439 133 L N -0.360 120.921 121.223 0.096 0.000 2.556 133 L HA 0.440 4.778 4.340 -0.003 0.000 0.257 133 L C -0.904 176.036 176.870 0.117 0.000 0.955 133 L CA -1.144 53.746 54.840 0.083 0.000 0.850 133 L CB 1.981 44.059 42.059 0.032 0.000 1.398 133 L HN 0.368 nan 8.230 nan 0.000 0.412 134 V N 0.483 120.430 119.914 0.055 0.000 2.495 134 V HA 0.840 4.959 4.120 -0.003 0.000 0.298 134 V C -0.278 175.691 176.094 -0.209 0.000 1.031 134 V CA -0.437 61.846 62.300 -0.029 0.000 0.871 134 V CB 1.453 33.272 31.823 -0.006 0.000 0.988 134 V HN 0.725 nan 8.190 nan 0.000 0.432 135 I N 2.389 122.744 120.570 -0.359 0.000 3.237 135 I HA 0.843 5.012 4.170 -0.003 0.000 0.308 135 I C -0.464 175.385 176.117 -0.447 0.000 1.093 135 I CA -0.586 60.160 61.300 -0.923 0.000 1.001 135 I CB 2.345 39.887 38.000 -0.764 0.000 1.245 135 I HN 1.113 nan 8.210 nan 0.000 0.485 136 H N -0.062 118.746 119.070 -0.436 0.000 3.064 136 H HA 0.585 5.139 4.556 -0.003 0.000 0.352 136 H C -2.066 173.325 175.328 0.104 0.000 1.260 136 H CA -0.587 55.442 56.048 -0.032 0.000 1.160 136 H CB 1.828 31.629 29.762 0.065 0.000 1.879 136 H HN 0.837 nan 8.280 nan 0.000 0.544 137 T N 1.121 115.690 114.554 0.025 0.000 2.916 137 T HA 0.319 4.667 4.350 -0.003 0.000 0.305 137 T C -0.602 174.183 174.700 0.143 0.000 1.119 137 T CA -1.055 61.012 62.100 -0.055 0.000 1.008 137 T CB 1.372 70.235 68.868 -0.008 0.000 1.129 137 T HN 0.583 nan 8.240 nan 0.000 0.480 138 N N 1.011 119.775 118.700 0.107 0.000 2.408 138 N HA 0.434 5.173 4.740 -0.003 0.000 0.257 138 N C -0.593 174.961 175.510 0.073 0.000 1.064 138 N CA -0.337 52.801 53.050 0.146 0.000 0.952 138 N CB 0.781 39.355 38.487 0.145 0.000 1.093 138 N HN 0.560 nan 8.380 nan 0.000 0.490 139 T N 3.621 118.227 114.554 0.086 0.000 3.378 139 T HA 0.223 4.571 4.350 -0.003 0.000 0.359 139 T C -2.556 172.132 174.700 -0.021 0.000 1.815 139 T CA -1.254 60.867 62.100 0.035 0.000 1.509 139 T CB 0.505 69.434 68.868 0.102 0.000 1.049 139 T HN 0.332 nan 8.240 nan 0.000 0.705 140 P HA 0.091 nan 4.420 nan 0.000 0.267 140 P C 1.162 178.232 177.300 -0.384 0.000 1.328 140 P CA 0.007 62.910 63.100 -0.328 0.000 0.990 140 P CB 0.452 31.814 31.700 -0.562 0.000 1.168 141 S N 2.972 118.572 115.700 -0.166 0.000 2.444 141 S HA -0.251 4.218 4.470 -0.003 0.000 0.244 141 S C 1.278 175.837 174.600 -0.067 0.000 1.025 141 S CA 1.112 59.270 58.200 -0.070 0.000 0.995 141 S CB -1.575 61.661 63.200 0.061 0.000 0.781 141 S HN 0.550 nan 8.310 nan 0.000 0.496 142 Y N 0.218 120.538 120.300 0.032 0.000 2.627 142 Y HA 0.760 5.308 4.550 -0.003 0.000 0.339 142 Y C -0.089 175.824 175.900 0.022 0.000 1.137 142 Y CA -1.207 56.908 58.100 0.025 0.000 1.361 142 Y CB -0.601 37.874 38.460 0.024 0.000 1.180 142 Y HN 0.066 nan 8.280 nan 0.000 0.512 143 V N 0.422 120.212 119.914 -0.206 0.000 2.808 143 V HA 0.692 4.811 4.120 -0.003 0.000 0.308 143 V C 0.725 176.766 176.094 -0.087 0.000 1.099 143 V CA -0.543 61.676 62.300 -0.135 0.000 0.920 143 V CB 1.205 32.895 31.823 -0.222 0.000 1.014 143 V HN 0.717 nan 8.190 nan 0.000 0.425 144 G N 4.750 113.524 108.800 -0.043 0.000 2.629 144 G HA2 -0.155 3.804 3.960 -0.003 0.000 0.313 144 G HA3 -0.155 3.804 3.960 -0.003 0.000 0.313 144 G C 0.271 175.145 174.900 -0.044 0.000 1.217 144 G CA 1.099 46.178 45.100 -0.036 0.000 0.994 144 G HN 2.158 nan 8.290 nan 0.000 0.549 145 S N -2.842 112.811 115.700 -0.078 0.000 2.703 145 S HA 0.541 5.009 4.470 -0.003 0.000 0.273 145 S C 0.648 175.158 174.600 -0.149 0.000 1.178 145 S CA 0.777 58.936 58.200 -0.069 0.000 0.838 145 S CB 0.519 63.681 63.200 -0.064 0.000 1.178 145 S HN 2.185 nan 8.310 nan 0.000 0.494 146 H N -0.114 118.796 119.070 -0.268 0.000 2.496 146 H HA -0.074 4.480 4.556 -0.003 0.000 0.296 146 H C 1.769 176.733 175.328 -0.606 0.000 1.107 146 H CA 1.909 57.692 56.048 -0.443 0.000 1.263 146 H CB -0.746 28.677 29.762 -0.566 0.000 1.369 146 H HN 0.543 nan 8.280 nan 0.000 0.541 147 V N -1.630 117.732 119.914 -0.921 0.000 2.488 147 V HA -0.145 3.974 4.120 -0.003 0.000 0.246 147 V C 2.093 178.053 176.094 -0.223 0.000 1.046 147 V CA 1.537 63.456 62.300 -0.636 0.000 1.053 147 V CB -0.886 30.645 31.823 -0.487 0.000 0.679 147 V HN 0.523 nan 8.190 nan 0.000 0.458 148 T N 1.329 115.778 114.554 -0.176 0.000 2.746 148 T HA -0.015 4.334 4.350 -0.003 0.000 0.267 148 T C 1.988 176.642 174.700 -0.078 0.000 1.039 148 T CA 1.757 63.808 62.100 -0.082 0.000 1.142 148 T CB -0.944 67.876 68.868 -0.079 0.000 0.866 148 T HN 0.689 nan 8.240 nan 0.000 0.444 149 G N 0.959 109.690 108.800 -0.114 0.000 2.480 149 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.216 149 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.216 149 G C 1.329 176.191 174.900 -0.063 0.000 1.200 149 G CA 0.659 45.699 45.100 -0.100 0.000 0.782 149 G HN 0.438 nan 8.290 nan 0.000 0.554 150 F N 2.464 122.303 119.950 -0.184 0.000 2.120 150 F HA -0.072 4.453 4.527 -0.003 0.000 0.300 150 F C 2.900 178.682 175.800 -0.029 0.000 1.095 150 F CA 1.547 59.509 58.000 -0.063 0.000 1.249 150 F CB -0.301 38.667 39.000 -0.053 0.000 0.995 150 F HN 0.242 nan 8.300 nan 0.000 0.480 151 A N 0.308 123.174 122.820 0.075 0.000 1.892 151 A HA -0.271 4.047 4.320 -0.003 0.000 0.218 151 A C 2.068 179.614 177.584 -0.062 0.000 1.188 151 A CA 2.200 54.246 52.037 0.016 0.000 0.631 151 A CB -0.954 18.062 19.000 0.027 0.000 0.822 151 A HN 0.511 nan 8.150 nan 0.000 0.447 152 N N -1.312 117.348 118.700 -0.067 0.000 2.171 152 N HA -0.082 4.657 4.740 -0.003 0.000 0.184 152 N C 1.595 177.051 175.510 -0.089 0.000 1.021 152 N CA 1.635 54.645 53.050 -0.067 0.000 0.854 152 N CB -0.426 38.031 38.487 -0.050 0.000 0.994 152 N HN 0.468 nan 8.380 nan 0.000 0.426 153 M N 0.472 119.989 119.600 -0.138 0.000 2.117 153 M HA -0.029 4.449 4.480 -0.003 0.000 0.262 153 M C 1.637 177.856 176.300 -0.136 0.000 1.065 153 M CA 1.032 56.250 55.300 -0.137 0.000 1.114 153 M CB -0.212 32.277 32.600 -0.185 0.000 1.361 153 M HN -0.120 nan 8.290 nan 0.000 0.408 154 V N 0.575 120.358 119.914 -0.217 0.000 2.515 154 V HA -0.261 3.857 4.120 -0.003 0.000 0.250 154 V C 2.281 178.371 176.094 -0.006 0.000 1.058 154 V CA 1.954 64.181 62.300 -0.122 0.000 1.064 154 V CB -1.262 30.422 31.823 -0.232 0.000 0.675 154 V HN 0.690 nan 8.190 nan 0.000 0.461 155 Q N 1.297 121.077 119.800 -0.033 0.000 2.187 155 Q HA 0.056 4.394 4.340 -0.003 0.000 0.199 155 Q C 2.139 178.145 176.000 0.009 0.000 0.957 155 Q CA 1.906 57.706 55.803 -0.005 0.000 0.857 155 Q CB -1.070 27.649 28.738 -0.032 0.000 0.929 155 Q HN 0.381 nan 8.270 nan 0.000 0.453 156 G N 1.811 110.609 108.800 -0.004 0.000 2.446 156 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.217 156 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.217 156 G C 1.463 176.434 174.900 0.118 0.000 1.168 156 G CA 1.262 46.386 45.100 0.039 0.000 0.771 156 G HN 0.415 nan 8.290 nan 0.000 0.551 157 I N 1.230 121.839 120.570 0.066 0.000 2.286 157 I HA -0.174 3.995 4.170 -0.003 0.000 0.248 157 I C 2.942 179.103 176.117 0.074 0.000 1.115 157 I CA 1.212 62.556 61.300 0.073 0.000 1.392 157 I CB -0.519 37.534 38.000 0.088 0.000 1.065 157 I HN 0.209 nan 8.210 nan 0.000 0.418 158 V N -0.668 119.296 119.914 0.084 0.000 2.307 158 V HA -0.172 3.946 4.120 -0.003 0.000 0.245 158 V C 2.239 178.348 176.094 0.025 0.000 1.045 158 V CA 1.840 64.162 62.300 0.037 0.000 1.024 158 V CB -0.982 30.878 31.823 0.062 0.000 0.651 158 V HN 0.328 nan 8.190 nan 0.000 0.449 159 N N 0.256 118.977 118.700 0.035 0.000 2.060 159 N HA -0.208 4.530 4.740 -0.003 0.000 0.195 159 N C 1.717 177.210 175.510 -0.027 0.000 1.028 159 N CA 2.573 55.617 53.050 -0.011 0.000 0.861 159 N CB -0.590 37.877 38.487 -0.034 0.000 1.029 159 N HN 0.739 nan 8.380 nan 0.000 0.428 160 Y N -0.593 119.689 120.300 -0.029 0.000 2.503 160 Y HA 0.139 4.687 4.550 -0.003 0.000 0.278 160 Y C 1.681 177.564 175.900 -0.028 0.000 1.111 160 Y CA 0.302 58.392 58.100 -0.016 0.000 1.270 160 Y CB 0.423 38.883 38.460 -0.000 0.000 1.063 160 Y HN -0.017 nan 8.280 nan 0.000 0.548 161 L N -1.750 119.533 121.223 0.099 0.000 2.588 161 L HA 0.153 4.491 4.340 -0.003 0.000 0.194 161 L C 0.966 177.811 176.870 -0.042 0.000 1.070 161 L CA 0.602 55.452 54.840 0.017 0.000 0.852 161 L CB -1.381 40.666 42.059 -0.022 0.000 1.199 161 L HN -0.018 nan 8.230 nan 0.000 0.486 162 S N 2.358 118.011 115.700 -0.079 0.000 2.962 162 S HA 0.158 4.626 4.470 -0.003 0.000 0.320 162 S C 0.214 174.777 174.600 -0.062 0.000 1.186 162 S CA -0.471 57.663 58.200 -0.110 0.000 1.180 162 S CB -1.022 62.083 63.200 -0.159 0.000 1.491 162 S HN 0.408 nan 8.310 nan 0.000 0.556 163 E N 1.849 122.017 120.200 -0.052 0.000 2.202 163 E HA 0.349 4.698 4.350 -0.003 0.000 0.272 163 E C -0.744 175.839 176.600 -0.030 0.000 0.951 163 E CA -1.136 55.244 56.400 -0.034 0.000 0.813 163 E CB 0.703 30.387 29.700 -0.027 0.000 1.151 163 E HN 0.363 nan 8.360 nan 0.000 0.398 164 N N 1.881 120.570 118.700 -0.019 0.000 2.500 164 N HA 0.049 4.787 4.740 -0.003 0.000 0.236 164 N C -0.109 175.394 175.510 -0.012 0.000 1.022 164 N CA -0.214 52.828 53.050 -0.012 0.000 0.935 164 N CB 1.069 39.553 38.487 -0.004 0.000 1.147 164 N HN 0.634 nan 8.380 nan 0.000 0.512 165 T N -0.177 114.370 114.554 -0.013 0.000 3.144 165 T HA 0.266 4.615 4.350 -0.003 0.000 0.249 165 T C 1.288 175.984 174.700 -0.007 0.000 1.089 165 T CA 0.216 62.309 62.100 -0.011 0.000 0.989 165 T CB 0.035 68.895 68.868 -0.014 0.000 0.992 165 T HN 0.506 nan 8.240 nan 0.000 0.540 166 G N 1.852 110.650 108.800 -0.005 0.000 2.550 166 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.233 166 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.233 166 G C 0.702 175.602 174.900 -0.001 0.000 1.170 166 G CA -0.187 44.913 45.100 -0.001 0.000 0.693 166 G HN 1.391 nan 8.290 nan 0.000 0.512 167 A N 1.876 124.693 122.820 -0.005 0.000 2.993 167 A HA 0.471 4.789 4.320 -0.003 0.000 0.281 167 A C 0.886 178.467 177.584 -0.005 0.000 1.847 167 A CA 1.337 53.370 52.037 -0.005 0.000 1.470 167 A CB -0.606 18.389 19.000 -0.009 0.000 1.028 167 A HN 1.077 nan 8.150 nan 0.000 0.604 168 K N 2.530 122.930 120.400 -0.000 0.000 2.297 168 K HA 0.184 4.502 4.320 -0.003 0.000 0.286 168 K C 0.034 176.636 176.600 0.004 0.000 1.053 168 K CA -0.552 55.737 56.287 0.003 0.000 0.940 168 K CB 0.712 33.218 32.500 0.010 0.000 1.019 168 K HN 0.616 nan 8.250 nan 0.000 0.475 169 N N 2.198 120.899 118.700 0.002 0.000 2.285 169 N HA 0.082 4.820 4.740 -0.003 0.000 0.262 169 N C 0.411 175.930 175.510 0.014 0.000 1.299 169 N CA -0.299 52.752 53.050 0.002 0.000 0.930 169 N CB 0.270 38.753 38.487 -0.008 0.000 1.157 169 N HN 0.683 nan 8.380 nan 0.000 0.532 170 G N -1.429 107.381 108.800 0.018 0.000 4.222 170 G HA2 0.199 4.157 3.960 -0.003 0.000 0.301 170 G HA3 0.199 4.157 3.960 -0.003 0.000 0.301 170 G C -0.298 174.632 174.900 0.051 0.000 1.171 170 G CA -0.478 44.642 45.100 0.033 0.000 0.937 170 G HN 0.424 nan 8.290 nan 0.000 0.557 171 K N 0.200 120.629 120.400 0.049 0.000 2.123 171 K HA 0.642 4.960 4.320 -0.003 0.000 0.248 171 K C -0.602 176.062 176.600 0.107 0.000 0.969 171 K CA -0.887 55.441 56.287 0.069 0.000 0.882 171 K CB 2.407 34.921 32.500 0.024 0.000 1.080 171 K HN 0.239 nan 8.250 nan 0.000 0.441 172 I N -1.081 119.585 120.570 0.159 0.000 2.562 172 I HA 0.401 4.569 4.170 -0.003 0.000 0.301 172 I C -0.877 175.363 176.117 0.206 0.000 1.003 172 I CA -0.507 60.913 61.300 0.200 0.000 1.127 172 I CB 1.487 39.647 38.000 0.267 0.000 1.304 172 I HN 0.316 nan 8.210 nan 0.000 0.446 173 N N 4.367 123.203 118.700 0.226 0.000 2.466 173 N HA 0.625 5.364 4.740 -0.003 0.000 0.294 173 N C -1.212 174.459 175.510 0.267 0.000 1.129 173 N CA -0.602 52.611 53.050 0.273 0.000 0.931 173 N CB 2.470 41.177 38.487 0.368 0.000 1.193 173 N HN 0.617 nan 8.380 nan 0.000 0.500 174 V N 1.924 121.971 119.914 0.221 0.000 2.623 174 V HA 0.503 4.621 4.120 -0.003 0.000 0.304 174 V C -1.190 174.911 176.094 0.011 0.000 1.054 174 V CA -0.730 61.677 62.300 0.179 0.000 0.882 174 V CB 1.279 33.256 31.823 0.257 0.000 1.002 174 V HN 0.545 nan 8.190 nan 0.000 0.424 175 I N 9.467 130.006 120.570 -0.053 0.000 2.328 175 I HA 0.436 4.605 4.170 -0.003 0.000 0.287 175 I C -1.530 174.576 176.117 -0.018 0.000 1.012 175 I CA -1.806 59.384 61.300 -0.184 0.000 1.195 175 I CB 2.405 40.266 38.000 -0.232 0.000 1.350 175 I HN 0.524 nan 8.210 nan 0.000 0.464 176 P HA 0.096 nan 4.420 nan 0.000 0.241 176 P C 0.692 177.995 177.300 0.004 0.000 1.191 176 P CA 0.577 63.682 63.100 0.007 0.000 0.771 176 P CB 0.552 32.259 31.700 0.012 0.000 0.929 177 G N 0.865 109.712 108.800 0.078 0.000 2.760 177 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.246 177 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.246 177 G C -1.072 173.644 174.900 -0.307 0.000 1.359 177 G CA -0.556 44.557 45.100 0.023 0.000 0.861 177 G HN 0.198 nan 8.290 nan 0.000 0.541 178 F N 1.900 121.452 119.950 -0.664 0.000 2.567 178 F HA 0.533 5.059 4.527 -0.003 0.000 0.352 178 F C 0.989 176.509 175.800 -0.466 0.000 1.229 178 F CA -0.083 57.342 58.000 -0.959 0.000 1.228 178 F CB -0.034 38.456 39.000 -0.850 0.000 1.568 178 F HN 0.828 nan 8.300 nan 0.000 0.634 179 V N 1.833 121.468 119.914 -0.465 0.000 3.074 179 V HA 0.936 5.054 4.120 -0.003 0.000 0.314 179 V C 0.408 176.387 176.094 -0.191 0.000 1.117 179 V CA -0.713 61.408 62.300 -0.297 0.000 1.014 179 V CB 0.958 32.695 31.823 -0.143 0.000 1.057 179 V HN 0.563 nan 8.190 nan 0.000 0.438 180 G N 0.856 109.608 108.800 -0.080 0.000 2.572 180 G HA2 0.488 4.446 3.960 -0.003 0.000 0.261 180 G HA3 0.488 4.446 3.960 -0.003 0.000 0.261 180 G C -1.127 173.872 174.900 0.165 0.000 1.197 180 G CA -0.793 44.381 45.100 0.124 0.000 0.870 180 G HN 0.720 nan 8.290 nan 0.000 0.548 181 P HA -0.193 nan 4.420 nan 0.000 0.218 181 P C 1.621 178.992 177.300 0.119 0.000 1.146 181 P CA 1.881 65.061 63.100 0.134 0.000 0.813 181 P CB 0.212 31.962 31.700 0.084 0.000 0.778 182 A N -0.404 122.496 122.820 0.133 0.000 2.016 182 A HA -0.100 4.218 4.320 -0.003 0.000 0.217 182 A C 1.795 179.418 177.584 0.064 0.000 1.162 182 A CA 1.530 53.631 52.037 0.108 0.000 0.662 182 A CB -1.033 18.037 19.000 0.116 0.000 0.812 182 A HN 0.101 nan 8.150 nan 0.000 0.450 183 D N -0.561 119.866 120.400 0.046 0.000 2.120 183 D HA -0.053 4.586 4.640 -0.003 0.000 0.202 183 D C 1.927 178.224 176.300 -0.005 0.000 0.972 183 D CA 1.214 55.214 54.000 -0.000 0.000 0.837 183 D CB -0.220 40.564 40.800 -0.026 0.000 0.989 183 D HN 0.350 nan 8.370 nan 0.000 0.469 184 M N 0.086 119.700 119.600 0.023 0.000 2.202 184 M HA -0.112 4.366 4.480 -0.003 0.000 0.262 184 M C 1.983 178.310 176.300 0.045 0.000 1.063 184 M CA 1.289 56.609 55.300 0.033 0.000 1.097 184 M CB 0.000 32.635 32.600 0.058 0.000 1.382 184 M HN -0.055 nan 8.290 nan 0.000 0.413 185 R N -0.551 119.982 120.500 0.054 0.000 2.115 185 R HA -0.140 4.198 4.340 -0.003 0.000 0.226 185 R C 2.109 178.443 176.300 0.056 0.000 1.100 185 R CA 1.224 57.362 56.100 0.064 0.000 0.980 185 R CB -0.187 30.155 30.300 0.071 0.000 0.875 185 R HN 0.261 nan 8.270 nan 0.000 0.445 186 E N 1.263 121.484 120.200 0.035 0.000 2.076 186 E HA -0.070 4.278 4.350 -0.003 0.000 0.190 186 E C 1.705 178.318 176.600 0.022 0.000 0.979 186 E CA 1.079 57.494 56.400 0.024 0.000 0.807 186 E CB -0.090 29.609 29.700 -0.003 0.000 0.761 186 E HN 0.230 nan 8.360 nan 0.000 0.454 187 I N 0.369 120.931 120.570 -0.014 0.000 2.493 187 I HA -0.220 3.949 4.170 -0.003 0.000 0.254 187 I C 2.123 178.342 176.117 0.170 0.000 1.160 187 I CA 1.008 62.305 61.300 -0.005 0.000 1.445 187 I CB -0.149 37.780 38.000 -0.119 0.000 1.086 187 I HN 0.040 nan 8.210 nan 0.000 0.433 188 K N 0.356 120.800 120.400 0.073 0.000 2.103 188 K HA -0.117 4.201 4.320 -0.003 0.000 0.204 188 K C 2.319 178.980 176.600 0.102 0.000 1.052 188 K CA 0.851 57.125 56.287 -0.021 0.000 0.945 188 K CB -0.097 32.457 32.500 0.090 0.000 0.722 188 K HN 0.157 nan 8.250 nan 0.000 0.443 189 R N 0.567 121.138 120.500 0.119 0.000 2.119 189 R HA -0.035 4.304 4.340 -0.003 0.000 0.222 189 R C 1.756 178.128 176.300 0.120 0.000 1.088 189 R CA 0.668 56.840 56.100 0.120 0.000 0.984 189 R CB 0.070 30.424 30.300 0.090 0.000 0.884 189 R HN 0.096 nan 8.270 nan 0.000 0.447 190 L N 0.268 121.564 121.223 0.121 0.000 2.093 190 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 190 L C 2.019 178.908 176.870 0.032 0.000 1.085 190 L CA 1.509 56.400 54.840 0.085 0.000 0.755 190 L CB -1.237 40.904 42.059 0.137 0.000 0.904 190 L HN 0.113 nan 8.230 nan 0.000 0.435 191 F N 0.518 120.458 119.950 -0.016 0.000 2.171 191 F HA -0.206 4.320 4.527 -0.002 0.000 0.300 191 F C 2.466 178.285 175.800 0.032 0.000 1.090 191 F CA 1.126 59.085 58.000 -0.068 0.000 1.293 191 F CB -0.152 38.644 39.000 -0.339 0.000 1.013 191 F HN 0.114 nan 8.300 nan 0.000 0.486 192 E N 0.017 120.374 120.200 0.261 0.000 2.106 192 E HA -0.117 4.232 4.350 -0.003 0.000 0.192 192 E C 2.292 178.972 176.600 0.132 0.000 0.984 192 E CA 1.089 57.614 56.400 0.209 0.000 0.806 192 E CB -0.469 29.337 29.700 0.177 0.000 0.750 192 E HN 0.284 nan 8.360 nan 0.000 0.458 193 A N -0.145 122.734 122.820 0.097 0.000 1.972 193 A HA -0.155 4.163 4.320 -0.003 0.000 0.219 193 A C 2.031 179.641 177.584 0.044 0.000 1.169 193 A CA 1.377 53.451 52.037 0.062 0.000 0.635 193 A CB -0.339 18.692 19.000 0.052 0.000 0.810 193 A HN 0.217 nan 8.150 nan 0.000 0.446 194 M N -1.973 117.647 119.600 0.033 0.000 2.541 194 M HA 0.045 4.524 4.480 -0.003 0.000 0.252 194 M C 0.921 177.258 176.300 0.062 0.000 1.125 194 M CA 1.168 56.476 55.300 0.013 0.000 1.091 194 M CB 0.198 32.756 32.600 -0.069 0.000 1.420 194 M HN 0.547 nan 8.290 nan 0.000 0.486 195 D N -0.636 119.832 120.400 0.114 0.000 2.911 195 D HA -0.197 4.441 4.640 -0.003 0.000 0.199 195 D C -0.348 176.052 176.300 0.167 0.000 1.041 195 D CA 0.621 54.694 54.000 0.122 0.000 1.013 195 D CB -1.366 39.479 40.800 0.074 0.000 1.093 195 D HN 0.394 nan 8.370 nan 0.000 0.431 196 I N 1.414 122.123 120.570 0.232 0.000 2.598 196 I HA 0.237 4.405 4.170 -0.003 0.000 0.284 196 I C -1.812 174.542 176.117 0.394 0.000 1.140 196 I CA -1.324 60.160 61.300 0.306 0.000 1.420 196 I CB 0.569 38.782 38.000 0.356 0.000 1.387 196 I HN -0.035 nan 8.210 nan 0.000 0.553 197 P HA 0.261 nan 4.420 nan 0.000 0.285 197 P C -1.444 175.928 177.300 0.118 0.000 1.259 197 P CA -0.081 63.094 63.100 0.125 0.000 0.794 197 P CB 0.564 32.292 31.700 0.046 0.000 0.940 198 Y N 0.667 120.908 120.300 -0.098 0.000 2.689 198 Y HA 0.807 5.356 4.550 -0.003 0.000 0.333 198 Y C -1.404 174.420 175.900 -0.127 0.000 1.190 198 Y CA -1.747 56.240 58.100 -0.189 0.000 1.063 198 Y CB 1.011 39.072 38.460 -0.665 0.000 1.294 198 Y HN 0.106 nan 8.280 nan 0.000 0.466 199 I N 3.055 123.608 120.570 -0.030 0.000 2.500 199 I HA 0.374 4.543 4.170 -0.003 0.000 0.286 199 I C -1.034 175.240 176.117 0.261 0.000 1.063 199 I CA -0.724 60.589 61.300 0.022 0.000 1.062 199 I CB 2.028 40.046 38.000 0.031 0.000 1.223 199 I HN 0.769 nan 8.210 nan 0.000 0.435 200 M N 8.336 128.103 119.600 0.279 0.000 2.205 200 M HA 0.634 5.112 4.480 -0.003 0.000 0.344 200 M C -1.799 174.679 176.300 0.297 0.000 1.085 200 M CA -0.431 55.021 55.300 0.255 0.000 1.001 200 M CB 1.146 33.867 32.600 0.201 0.000 1.626 200 M HN 0.505 nan 8.290 nan 0.000 0.442 201 F N 3.685 123.682 119.950 0.078 0.000 2.581 201 F HA 0.847 5.372 4.527 -0.003 0.000 0.311 201 F C -3.206 172.647 175.800 0.089 0.000 1.113 201 F CA -2.667 55.368 58.000 0.059 0.000 0.935 201 F CB 0.178 39.194 39.000 0.028 0.000 1.232 201 F HN 0.366 nan 8.300 nan 0.000 0.445 202 P HA 0.227 nan 4.420 nan 0.000 0.273 202 P C -1.281 176.089 177.300 0.118 0.000 1.250 202 P CA 0.027 63.200 63.100 0.122 0.000 0.793 202 P CB 0.658 32.416 31.700 0.097 0.000 1.011 203 D N -0.540 119.909 120.400 0.082 0.000 2.358 203 D HA 0.144 4.782 4.640 -0.003 0.000 0.253 203 D C -0.021 176.281 176.300 0.004 0.000 1.288 203 D CA -0.314 53.721 54.000 0.059 0.000 0.950 203 D CB -0.017 40.828 40.800 0.075 0.000 1.197 203 D HN 0.192 nan 8.370 nan 0.000 0.550 204 T N -0.518 114.009 114.554 -0.045 0.000 3.324 204 T HA 0.101 4.449 4.350 -0.003 0.000 0.250 204 T C 1.368 176.036 174.700 -0.054 0.000 1.059 204 T CA -0.134 61.896 62.100 -0.118 0.000 0.951 204 T CB 0.074 68.763 68.868 -0.299 0.000 1.030 204 T HN 0.077 nan 8.240 nan 0.000 0.576 205 S N 1.905 117.606 115.700 0.001 0.000 2.335 205 S HA 0.088 4.556 4.470 -0.003 0.000 0.216 205 S C 2.125 176.739 174.600 0.024 0.000 1.032 205 S CA 1.025 59.243 58.200 0.029 0.000 1.000 205 S CB -0.849 62.380 63.200 0.048 0.000 0.928 205 S HN 0.730 nan 8.310 nan 0.000 0.434 206 G N 0.412 109.221 108.800 0.016 0.000 3.279 206 G HA2 0.307 4.265 3.960 -0.003 0.000 0.230 206 G HA3 0.307 4.265 3.960 -0.003 0.000 0.230 206 G C 0.650 175.560 174.900 0.017 0.000 1.230 206 G CA 0.034 45.148 45.100 0.022 0.000 0.891 206 G HN 0.322 nan 8.290 nan 0.000 0.518 207 V N -0.532 119.374 119.914 -0.013 0.000 3.240 207 V HA 0.215 4.334 4.120 -0.003 0.000 0.218 207 V C 2.178 178.201 176.094 -0.120 0.000 1.190 207 V CA 0.271 62.543 62.300 -0.047 0.000 1.280 207 V CB -0.283 31.508 31.823 -0.054 0.000 1.244 207 V HN 0.237 nan 8.190 nan 0.000 0.512 208 L N 1.528 122.597 121.223 -0.257 0.000 2.599 208 L HA 0.154 4.493 4.340 -0.003 0.000 0.230 208 L C 0.096 176.706 176.870 -0.434 0.000 1.141 208 L CA 0.369 54.899 54.840 -0.515 0.000 0.877 208 L CB -0.147 41.296 42.059 -1.026 0.000 1.009 208 L HN 0.595 nan 8.230 nan 0.000 0.447 209 D N -0.792 119.525 120.400 -0.138 0.000 2.738 209 D HA 0.626 5.264 4.640 -0.003 0.000 0.237 209 D C -0.321 176.060 176.300 0.135 0.000 1.123 209 D CA -0.415 53.636 54.000 0.085 0.000 0.856 209 D CB 2.774 43.722 40.800 0.247 0.000 1.552 209 D HN -0.055 nan 8.370 nan 0.000 0.480 210 G N 0.884 109.821 108.800 0.228 0.000 2.387 210 G HA2 0.488 4.446 3.960 -0.003 0.000 0.294 210 G HA3 0.488 4.446 3.960 -0.003 0.000 0.294 210 G C -3.196 171.809 174.900 0.175 0.000 1.509 210 G CA -1.061 44.130 45.100 0.152 0.000 0.806 210 G HN 0.544 nan 8.290 nan 0.000 0.546 211 P HA 0.433 nan 4.420 nan 0.000 0.296 211 P C -0.370 176.980 177.300 0.084 0.000 1.306 211 P CA -0.172 62.983 63.100 0.092 0.000 0.818 211 P CB 1.638 33.370 31.700 0.054 0.000 0.969 212 T N 2.509 117.114 114.554 0.085 0.000 2.738 212 T HA 0.099 4.447 4.350 -0.003 0.000 0.293 212 T C 1.450 176.183 174.700 0.055 0.000 0.913 212 T CA 0.437 62.582 62.100 0.075 0.000 1.103 212 T CB -0.061 68.852 68.868 0.074 0.000 0.880 212 T HN 0.379 nan 8.240 nan 0.000 0.526 213 T N 2.616 117.203 114.554 0.054 0.000 2.857 213 T HA 0.129 4.478 4.350 -0.003 0.000 0.266 213 T C 1.773 176.499 174.700 0.042 0.000 1.048 213 T CA 0.953 63.078 62.100 0.042 0.000 1.139 213 T CB -0.288 68.602 68.868 0.036 0.000 0.874 213 T HN 0.938 nan 8.240 nan 0.000 0.455 214 G N 1.598 110.430 108.800 0.053 0.000 2.132 214 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.228 214 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.228 214 G C -0.148 174.786 174.900 0.057 0.000 1.000 214 G CA 0.251 45.381 45.100 0.051 0.000 0.693 214 G HN 0.652 nan 8.290 nan 0.000 0.515 215 E N -0.863 119.378 120.200 0.067 0.000 2.331 215 E HA 0.607 4.956 4.350 -0.003 0.000 0.275 215 E C -1.522 175.141 176.600 0.105 0.000 0.895 215 E CA -1.214 55.228 56.400 0.070 0.000 0.753 215 E CB 1.667 31.390 29.700 0.038 0.000 1.216 215 E HN 0.381 nan 8.360 nan 0.000 0.434 216 Y N 3.559 123.865 120.300 0.009 0.000 2.335 216 Y HA 0.435 4.983 4.550 -0.003 0.000 0.338 216 Y C -1.213 174.683 175.900 -0.007 0.000 0.977 216 Y CA -0.605 57.494 58.100 -0.002 0.000 1.114 216 Y CB 1.055 39.509 38.460 -0.009 0.000 1.182 216 Y HN 0.311 nan 8.280 nan 0.000 0.463 217 K N 7.596 127.542 120.400 -0.756 0.000 2.274 217 K HA 0.247 4.565 4.320 -0.003 0.000 0.262 217 K C 0.454 176.408 176.600 -1.077 0.000 0.961 217 K CA -0.717 55.190 56.287 -0.632 0.000 0.833 217 K CB 2.158 34.496 32.500 -0.270 0.000 1.102 217 K HN 0.911 nan 8.250 nan 0.000 0.436 218 M N 1.956 121.036 119.600 -0.868 0.000 2.319 218 M HA -0.006 4.472 4.480 -0.003 0.000 0.265 218 M C -0.581 175.229 176.300 -0.816 0.000 1.068 218 M CA 1.516 56.356 55.300 -0.768 0.000 1.118 218 M CB 0.433 32.671 32.600 -0.604 0.000 1.395 218 M HN 0.505 nan 8.290 nan 0.000 0.435 219 Y N 0.848 121.043 120.300 -0.176 0.000 2.464 219 Y HA 0.481 5.029 4.550 -0.003 0.000 0.326 219 Y C -2.317 173.522 175.900 -0.102 0.000 0.969 219 Y CA -3.289 54.732 58.100 -0.131 0.000 1.270 219 Y CB -0.072 38.285 38.460 -0.172 0.000 1.103 219 Y HN 0.095 nan 8.280 nan 0.000 0.491 220 P HA 0.067 nan 4.420 nan 0.000 0.272 220 P C 0.744 178.169 177.300 0.208 0.000 1.230 220 P CA -0.176 62.958 63.100 0.056 0.000 0.788 220 P CB 1.138 32.848 31.700 0.018 0.000 0.949 221 E N 0.563 120.858 120.200 0.159 0.000 2.204 221 E HA -0.035 4.314 4.350 -0.003 0.000 0.194 221 E C 1.344 177.925 176.600 -0.032 0.000 0.989 221 E CA 0.759 57.257 56.400 0.163 0.000 0.824 221 E CB -0.496 29.241 29.700 0.061 0.000 0.756 221 E HN 0.608 nan 8.360 nan 0.000 0.477 222 G N -0.075 108.730 108.800 0.008 0.000 2.525 222 G HA2 0.390 4.348 3.960 -0.003 0.000 0.276 222 G HA3 0.390 4.348 3.960 -0.003 0.000 0.276 222 G C 0.243 175.140 174.900 -0.005 0.000 1.388 222 G CA 0.258 45.334 45.100 -0.039 0.000 1.050 222 G HN 0.340 nan 8.290 nan 0.000 0.520 223 G N -2.661 106.141 108.800 0.003 0.000 2.719 223 G HA2 0.221 4.180 3.960 -0.003 0.000 0.686 223 G HA3 0.221 4.180 3.960 -0.003 0.000 0.686 223 G C -0.194 174.722 174.900 0.027 0.000 1.201 223 G CA -0.231 44.899 45.100 0.049 0.000 0.768 223 G HN 1.137 nan 8.290 nan 0.000 0.629 224 T N 2.423 117.016 114.554 0.066 0.000 2.853 224 T HA 0.378 4.727 4.350 -0.003 0.000 0.298 224 T C 0.924 175.655 174.700 0.052 0.000 0.978 224 T CA 0.216 62.352 62.100 0.060 0.000 1.152 224 T CB 1.100 70.038 68.868 0.117 0.000 0.914 224 T HN 0.661 nan 8.240 nan 0.000 0.539 225 K N 1.737 122.144 120.400 0.011 0.000 2.258 225 K HA 0.219 4.537 4.320 -0.003 0.000 0.264 225 K C 0.911 177.515 176.600 0.006 0.000 1.007 225 K CA -0.514 55.788 56.287 0.025 0.000 0.941 225 K CB 0.453 32.943 32.500 -0.017 0.000 0.966 225 K HN 0.395 nan 8.250 nan 0.000 0.480 226 I N 2.522 123.099 120.570 0.012 0.000 2.546 226 I HA -0.169 3.999 4.170 -0.003 0.000 0.255 226 I C 1.367 177.465 176.117 -0.032 0.000 1.163 226 I CA 1.187 62.479 61.300 -0.014 0.000 1.457 226 I CB -0.211 37.783 38.000 -0.010 0.000 1.092 226 I HN 0.631 nan 8.210 nan 0.000 0.434 227 E N 0.376 120.560 120.200 -0.028 0.000 2.274 227 E HA -0.161 4.187 4.350 -0.003 0.000 0.194 227 E C 1.461 178.028 176.600 -0.056 0.000 0.996 227 E CA 0.957 57.335 56.400 -0.038 0.000 0.840 227 E CB -0.272 29.409 29.700 -0.031 0.000 0.772 227 E HN 0.476 nan 8.360 nan 0.000 0.491 228 D N -0.318 120.044 120.400 -0.062 0.000 2.216 228 D HA 0.032 4.671 4.640 -0.003 0.000 0.208 228 D C 1.537 177.760 176.300 -0.128 0.000 0.960 228 D CA 0.426 54.377 54.000 -0.083 0.000 0.861 228 D CB 0.084 40.840 40.800 -0.072 0.000 0.985 228 D HN 0.066 nan 8.370 nan 0.000 0.493 229 L N 0.654 121.791 121.223 -0.144 0.000 2.131 229 L HA -0.120 4.218 4.340 -0.003 0.000 0.210 229 L C 2.138 178.876 176.870 -0.219 0.000 1.092 229 L CA 1.016 55.704 54.840 -0.253 0.000 0.759 229 L CB -0.272 41.674 42.059 -0.189 0.000 0.903 229 L HN -0.007 nan 8.230 nan 0.000 0.435 230 K N -0.136 120.187 120.400 -0.127 0.000 2.097 230 K HA -0.198 4.120 4.320 -0.003 0.000 0.205 230 K C 1.105 177.648 176.600 -0.095 0.000 1.050 230 K CA 1.575 57.805 56.287 -0.094 0.000 0.938 230 K CB -0.174 32.291 32.500 -0.059 0.000 0.718 230 K HN 0.204 nan 8.250 nan 0.000 0.442 231 D N -0.010 120.333 120.400 -0.095 0.000 2.325 231 D HA 0.006 4.645 4.640 -0.003 0.000 0.225 231 D C 0.694 176.946 176.300 -0.080 0.000 1.096 231 D CA 0.336 54.292 54.000 -0.073 0.000 0.844 231 D CB 0.339 41.103 40.800 -0.059 0.000 0.925 231 D HN -0.052 nan 8.370 nan 0.000 0.513 232 T N -1.468 113.004 114.554 -0.137 0.000 3.072 232 T HA -0.006 4.342 4.350 -0.003 0.000 0.266 232 T C 1.787 176.440 174.700 -0.078 0.000 1.127 232 T CA 0.963 62.969 62.100 -0.157 0.000 1.107 232 T CB 0.098 68.703 68.868 -0.437 0.000 0.910 232 T HN 0.308 nan 8.240 nan 0.000 0.513 233 G N 2.205 110.967 108.800 -0.063 0.000 2.551 233 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.216 233 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.216 233 G C 0.593 175.491 174.900 -0.003 0.000 1.137 233 G CA -0.161 44.923 45.100 -0.027 0.000 0.798 233 G HN 0.591 nan 8.290 nan 0.000 0.536 234 N N 0.586 119.282 118.700 -0.006 0.000 2.844 234 N HA 0.301 5.039 4.740 -0.003 0.000 0.268 234 N C -0.685 174.833 175.510 0.014 0.000 1.574 234 N CA -0.652 52.402 53.050 0.007 0.000 0.838 234 N CB 0.749 39.235 38.487 -0.000 0.000 1.177 234 N HN 0.066 nan 8.380 nan 0.000 0.495 235 S N -0.985 114.733 115.700 0.031 0.000 2.638 235 S HA 0.444 4.913 4.470 -0.003 0.000 0.302 235 S C 0.061 174.699 174.600 0.063 0.000 1.096 235 S CA -0.781 57.448 58.200 0.047 0.000 0.953 235 S CB 1.844 65.079 63.200 0.060 0.000 1.107 235 S HN 0.066 nan 8.310 nan 0.000 0.503 236 D N -0.127 120.315 120.400 0.070 0.000 2.224 236 D HA 0.191 4.829 4.640 -0.003 0.000 0.205 236 D C 0.308 176.660 176.300 0.087 0.000 0.965 236 D CA 0.952 54.995 54.000 0.071 0.000 0.852 236 D CB -0.253 40.587 40.800 0.068 0.000 0.947 236 D HN 0.373 nan 8.370 nan 0.000 0.494 237 L N -1.222 120.069 121.223 0.114 0.000 2.794 237 L HA 0.329 4.667 4.340 -0.003 0.000 0.261 237 L C -1.668 175.308 176.870 0.176 0.000 0.989 237 L CA -0.311 54.609 54.840 0.133 0.000 0.900 237 L CB 2.340 44.470 42.059 0.119 0.000 1.473 237 L HN -0.308 nan 8.230 nan 0.000 0.414 238 T N 3.805 118.485 114.554 0.209 0.000 2.809 238 T HA 0.637 4.985 4.350 -0.003 0.000 0.284 238 T C -0.602 174.251 174.700 0.255 0.000 0.992 238 T CA -0.300 61.949 62.100 0.249 0.000 0.957 238 T CB 0.874 69.907 68.868 0.275 0.000 0.942 238 T HN 0.458 nan 8.240 nan 0.000 0.439 239 L N 3.036 124.407 121.223 0.247 0.000 2.307 239 L HA 0.661 4.999 4.340 -0.003 0.000 0.282 239 L C 0.480 177.478 176.870 0.213 0.000 1.051 239 L CA -0.728 54.253 54.840 0.235 0.000 0.804 239 L CB 1.532 43.755 42.059 0.273 0.000 1.197 239 L HN 0.712 nan 8.230 nan 0.000 0.431 240 S N 3.812 119.635 115.700 0.205 0.000 2.733 240 S HA 0.506 4.975 4.470 -0.003 0.000 0.307 240 S C -0.598 174.082 174.600 0.134 0.000 1.127 240 S CA -0.805 57.489 58.200 0.157 0.000 1.097 240 S CB 0.614 63.925 63.200 0.185 0.000 1.003 240 S HN 0.515 nan 8.310 nan 0.000 0.477 241 L N 3.985 125.263 121.223 0.091 0.000 2.448 241 L HA 0.549 4.887 4.340 -0.003 0.000 0.278 241 L C 0.989 177.895 176.870 0.060 0.000 1.201 241 L CA 0.359 55.230 54.840 0.051 0.000 1.036 241 L CB -0.675 41.368 42.059 -0.025 0.000 1.325 241 L HN 1.149 nan 8.230 nan 0.000 0.441 242 G N 1.217 110.072 108.800 0.091 0.000 3.434 242 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.686 242 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.686 242 G C 0.395 175.390 174.900 0.158 0.000 1.099 242 G CA -0.092 45.078 45.100 0.116 0.000 0.931 242 G HN 0.537 nan 8.290 nan 0.000 0.520 243 S N 1.886 117.701 115.700 0.191 0.000 2.392 243 S HA -0.244 4.225 4.470 -0.003 0.000 0.225 243 S C 2.084 176.783 174.600 0.164 0.000 1.041 243 S CA 2.731 61.033 58.200 0.170 0.000 1.100 243 S CB -0.420 62.874 63.200 0.156 0.000 1.029 243 S HN 0.874 nan 8.310 nan 0.000 0.424 244 Y N 1.649 121.978 120.300 0.050 0.000 2.193 244 Y HA -0.034 4.515 4.550 -0.003 0.000 0.285 244 Y C 2.782 178.695 175.900 0.021 0.000 1.166 244 Y CA 1.086 59.198 58.100 0.021 0.000 1.181 244 Y CB -0.880 37.580 38.460 -0.001 0.000 0.976 244 Y HN 0.439 nan 8.280 nan 0.000 0.520 245 A N -1.656 121.288 122.820 0.207 0.000 1.924 245 A HA -0.007 4.311 4.320 -0.003 0.000 0.211 245 A C 2.213 179.931 177.584 0.223 0.000 1.198 245 A CA 1.344 53.512 52.037 0.217 0.000 0.657 245 A CB -0.507 18.601 19.000 0.181 0.000 0.852 245 A HN 0.304 nan 8.150 nan 0.000 0.454 246 S N -0.103 115.694 115.700 0.162 0.000 2.483 246 S HA -0.000 4.468 4.470 -0.003 0.000 0.221 246 S C 1.251 175.889 174.600 0.062 0.000 1.030 246 S CA 0.552 58.821 58.200 0.116 0.000 0.925 246 S CB -0.141 63.127 63.200 0.113 0.000 0.795 246 S HN 0.484 nan 8.310 nan 0.000 0.511 247 D N 1.979 122.417 120.400 0.063 0.000 2.144 247 D HA -0.050 4.588 4.640 -0.003 0.000 0.199 247 D C 1.870 178.106 176.300 -0.108 0.000 0.984 247 D CA 0.429 54.435 54.000 0.011 0.000 0.834 247 D CB -0.275 40.555 40.800 0.050 0.000 0.955 247 D HN 0.112 nan 8.370 nan 0.000 0.465 248 L N 0.819 122.003 121.223 -0.065 0.000 1.990 248 L HA -0.083 4.255 4.340 -0.003 0.000 0.213 248 L C 2.303 179.113 176.870 -0.100 0.000 1.072 248 L CA 2.121 56.908 54.840 -0.087 0.000 0.755 248 L CB -1.430 40.599 42.059 -0.050 0.000 0.889 248 L HN 0.137 nan 8.230 nan 0.000 0.432 249 G N -1.468 107.296 108.800 -0.059 0.000 2.432 249 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.219 249 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.219 249 G C 1.639 176.516 174.900 -0.038 0.000 1.135 249 G CA 0.924 46.017 45.100 -0.012 0.000 0.767 249 G HN 0.612 nan 8.290 nan 0.000 0.550 250 A N 0.903 123.651 122.820 -0.119 0.000 1.898 250 A HA 0.023 4.341 4.320 -0.003 0.000 0.216 250 A C 2.341 179.590 177.584 -0.559 0.000 1.181 250 A CA 1.783 53.701 52.037 -0.199 0.000 0.620 250 A CB -0.234 18.687 19.000 -0.131 0.000 0.819 250 A HN 0.356 nan 8.150 nan 0.000 0.442 251 K N -0.892 119.046 120.400 -0.771 0.000 2.062 251 K HA -0.051 4.268 4.320 -0.003 0.000 0.205 251 K C 1.978 178.402 176.600 -0.294 0.000 1.051 251 K CA 1.598 57.419 56.287 -0.777 0.000 0.941 251 K CB -0.539 31.638 32.500 -0.539 0.000 0.719 251 K HN 0.423 nan 8.250 nan 0.000 0.440 252 T N 2.365 116.808 114.554 -0.185 0.000 2.867 252 T HA -0.101 4.247 4.350 -0.003 0.000 0.268 252 T C 1.743 176.415 174.700 -0.047 0.000 1.057 252 T CA 0.726 62.774 62.100 -0.087 0.000 1.136 252 T CB -0.128 68.702 68.868 -0.064 0.000 0.874 252 T HN 0.028 nan 8.240 nan 0.000 0.466 253 L N 2.147 123.350 121.223 -0.033 0.000 1.988 253 L HA 0.013 4.351 4.340 -0.003 0.000 0.207 253 L C 2.507 179.388 176.870 0.020 0.000 1.071 253 L CA 2.087 56.935 54.840 0.014 0.000 0.744 253 L CB -1.180 40.921 42.059 0.070 0.000 0.893 253 L HN 0.221 nan 8.230 nan 0.000 0.433 254 E N -0.299 119.916 120.200 0.025 0.000 2.208 254 E HA -0.272 4.076 4.350 -0.003 0.000 0.202 254 E C 1.880 178.512 176.600 0.052 0.000 1.014 254 E CA 1.780 58.227 56.400 0.079 0.000 0.819 254 E CB -0.135 29.656 29.700 0.153 0.000 0.735 254 E HN 0.330 nan 8.360 nan 0.000 0.469 255 K N 0.614 121.020 120.400 0.011 0.000 2.021 255 K HA -0.046 4.273 4.320 -0.003 0.000 0.205 255 K C 2.129 178.733 176.600 0.006 0.000 1.047 255 K CA 1.844 58.137 56.287 0.010 0.000 0.943 255 K CB -0.463 32.032 32.500 -0.008 0.000 0.725 255 K HN 0.475 nan 8.250 nan 0.000 0.439 256 K N 0.136 120.535 120.400 -0.003 0.000 2.057 256 K HA -0.039 4.279 4.320 -0.003 0.000 0.207 256 K C 0.555 177.156 176.600 0.002 0.000 1.049 256 K CA 1.019 57.302 56.287 -0.006 0.000 0.931 256 K CB -0.340 32.150 32.500 -0.016 0.000 0.714 256 K HN 0.004 nan 8.250 nan 0.000 0.440 257 C N 2.180 121.486 119.300 0.010 0.000 2.301 257 C HA 0.389 4.848 4.460 -0.003 0.000 0.323 257 C C -0.334 174.675 174.990 0.033 0.000 1.265 257 C CA -1.336 57.691 59.018 0.016 0.000 1.503 257 C CB 0.456 28.203 27.740 0.013 0.000 2.195 257 C HN 0.316 nan 8.230 nan 0.000 0.477 258 K N 2.499 122.922 120.400 0.037 0.000 2.228 258 K HA 0.407 4.725 4.320 -0.003 0.000 0.284 258 K C -0.706 175.933 176.600 0.066 0.000 1.088 258 K CA 0.133 56.454 56.287 0.056 0.000 0.941 258 K CB 0.096 32.626 32.500 0.051 0.000 1.158 258 K HN 0.643 nan 8.250 nan 0.000 0.438 259 V N 7.520 127.487 119.914 0.088 0.000 2.448 259 V HA 0.351 4.470 4.120 -0.003 0.000 0.295 259 V C -1.923 174.263 176.094 0.152 0.000 1.025 259 V CA -2.103 60.259 62.300 0.103 0.000 0.859 259 V CB 1.416 33.302 31.823 0.104 0.000 0.988 259 V HN 0.785 nan 8.190 nan 0.000 0.431 260 P HA 0.228 nan 4.420 nan 0.000 0.271 260 P C -1.051 176.406 177.300 0.262 0.000 1.233 260 P CA 0.110 63.307 63.100 0.162 0.000 0.789 260 P CB 0.634 32.380 31.700 0.077 0.000 0.951 261 F N -1.927 118.061 119.950 0.064 0.000 2.631 261 F HA 0.817 5.342 4.527 -0.003 0.000 0.308 261 F C -1.341 174.498 175.800 0.065 0.000 1.097 261 F CA -1.471 56.574 58.000 0.074 0.000 0.952 261 F CB 1.745 40.790 39.000 0.074 0.000 1.307 261 F HN 0.035 nan 8.300 nan 0.000 0.450 262 K N 1.375 121.777 120.400 0.004 0.000 2.507 262 K HA 0.488 4.806 4.320 -0.003 0.000 0.251 262 K C -1.292 175.354 176.600 0.077 0.000 0.943 262 K CA -0.482 55.753 56.287 -0.087 0.000 0.794 262 K CB 2.022 34.524 32.500 0.003 0.000 1.188 262 K HN 0.889 nan 8.250 nan 0.000 0.428 263 T N 5.335 119.904 114.554 0.024 0.000 2.770 263 T HA 0.643 4.991 4.350 -0.003 0.000 0.297 263 T C -1.126 173.623 174.700 0.082 0.000 0.997 263 T CA -0.633 61.540 62.100 0.121 0.000 0.949 263 T CB -0.120 68.852 68.868 0.174 0.000 0.941 263 T HN 0.343 nan 8.240 nan 0.000 0.457 264 L N 3.126 124.411 121.223 0.104 0.000 2.354 264 L HA 0.724 5.062 4.340 -0.003 0.000 0.264 264 L C 0.358 177.281 176.870 0.089 0.000 1.008 264 L CA -1.290 53.606 54.840 0.093 0.000 0.819 264 L CB 0.882 43.012 42.059 0.119 0.000 1.339 264 L HN 0.450 nan 8.230 nan 0.000 0.420 265 R N -0.673 119.870 120.500 0.072 0.000 2.726 265 R HA 0.481 4.819 4.340 -0.003 0.000 0.272 265 R C -0.416 175.898 176.300 0.025 0.000 1.097 265 R CA -0.568 55.568 56.100 0.060 0.000 1.198 265 R CB 0.304 30.637 30.300 0.054 0.000 1.114 265 R HN 0.690 nan 8.270 nan 0.000 0.550 266 T N 4.020 118.582 114.554 0.015 0.000 2.817 266 T HA 0.077 4.425 4.350 -0.003 0.000 0.295 266 T C -2.001 172.656 174.700 -0.073 0.000 0.958 266 T CA -0.856 61.221 62.100 -0.038 0.000 1.157 266 T CB 0.579 69.439 68.868 -0.013 0.000 0.898 266 T HN 0.387 nan 8.240 nan 0.000 0.536 267 P HA 0.215 nan 4.420 nan 0.000 0.252 267 P C -0.710 176.471 177.300 -0.198 0.000 1.694 267 P CA 0.122 63.109 63.100 -0.189 0.000 1.163 267 P CB -0.428 31.075 31.700 -0.329 0.000 1.934 268 I N 1.977 122.451 120.570 -0.161 0.000 2.382 268 I HA 0.477 4.645 4.170 -0.003 0.000 0.286 268 I C 1.050 176.914 176.117 -0.422 0.000 1.002 268 I CA -0.036 61.133 61.300 -0.219 0.000 1.135 268 I CB 1.477 39.446 38.000 -0.052 0.000 1.288 268 I HN 0.413 nan 8.210 nan 0.000 0.448 269 G N 4.082 112.432 108.800 -0.749 0.000 2.693 269 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.226 269 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.226 269 G C 0.469 175.163 174.900 -0.344 0.000 1.354 269 G CA -0.304 44.134 45.100 -1.102 0.000 0.873 269 G HN 0.354 nan 8.290 nan 0.000 0.562 270 V N 0.616 120.485 119.914 -0.076 0.000 2.237 270 V HA -0.179 3.939 4.120 -0.003 0.000 0.245 270 V C 3.104 179.240 176.094 0.070 0.000 1.046 270 V CA 3.338 65.693 62.300 0.091 0.000 1.007 270 V CB -0.944 30.964 31.823 0.143 0.000 0.638 270 V HN 0.905 nan 8.190 nan 0.000 0.445 271 S N 0.689 116.421 115.700 0.054 0.000 2.343 271 S HA -0.197 4.271 4.470 -0.003 0.000 0.219 271 S C 2.188 176.806 174.600 0.030 0.000 1.033 271 S CA 1.495 59.724 58.200 0.047 0.000 1.014 271 S CB -0.732 62.497 63.200 0.048 0.000 0.915 271 S HN 0.648 nan 8.310 nan 0.000 0.435 272 A N 1.449 124.272 122.820 0.004 0.000 1.933 272 A HA -0.092 4.226 4.320 -0.003 0.000 0.218 272 A C 2.328 179.908 177.584 -0.006 0.000 1.175 272 A CA 1.995 54.030 52.037 -0.003 0.000 0.628 272 A CB -1.224 17.759 19.000 -0.028 0.000 0.814 272 A HN 0.513 nan 8.150 nan 0.000 0.444 273 T N -0.063 114.445 114.554 -0.077 0.000 2.770 273 T HA -0.083 4.265 4.350 -0.003 0.000 0.258 273 T C 1.529 176.226 174.700 -0.005 0.000 1.039 273 T CA 1.219 63.237 62.100 -0.135 0.000 1.143 273 T CB -0.443 68.102 68.868 -0.539 0.000 0.866 273 T HN 0.409 nan 8.240 nan 0.000 0.428 274 D N 1.323 121.768 120.400 0.075 0.000 2.133 274 D HA -0.124 4.514 4.640 -0.003 0.000 0.192 274 D C 2.198 178.531 176.300 0.053 0.000 1.001 274 D CA 1.204 55.280 54.000 0.126 0.000 0.844 274 D CB -0.227 40.641 40.800 0.113 0.000 0.944 274 D HN 0.513 nan 8.370 nan 0.000 0.447 275 E N -0.771 119.459 120.200 0.051 0.000 2.072 275 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 275 E C 1.976 178.599 176.600 0.039 0.000 0.985 275 E CA 0.312 56.734 56.400 0.037 0.000 0.801 275 E CB -0.194 29.534 29.700 0.048 0.000 0.750 275 E HN 0.261 nan 8.360 nan 0.000 0.452 276 F N 2.214 122.121 119.950 -0.072 0.000 2.046 276 F HA -0.270 4.256 4.527 -0.003 0.000 0.297 276 F C 2.030 177.758 175.800 -0.120 0.000 1.123 276 F CA 1.280 59.222 58.000 -0.098 0.000 1.199 276 F CB -0.417 38.504 39.000 -0.131 0.000 0.972 276 F HN -0.092 nan 8.300 nan 0.000 0.474 277 I N 0.555 120.859 120.570 -0.443 0.000 2.113 277 I HA -0.362 3.806 4.170 -0.003 0.000 0.242 277 I C 2.503 178.442 176.117 -0.297 0.000 1.064 277 I CA 1.652 62.686 61.300 -0.443 0.000 1.320 277 I CB -1.278 36.651 38.000 -0.119 0.000 1.028 277 I HN 0.307 nan 8.210 nan 0.000 0.406 278 M N 0.093 119.598 119.600 -0.158 0.000 2.149 278 M HA -0.166 4.313 4.480 -0.003 0.000 0.261 278 M C 2.464 178.691 176.300 -0.121 0.000 1.064 278 M CA 1.880 57.117 55.300 -0.105 0.000 1.102 278 M CB -1.258 31.313 32.600 -0.048 0.000 1.369 278 M HN 0.289 nan 8.290 nan 0.000 0.408 279 A N 0.143 122.878 122.820 -0.142 0.000 1.877 279 A HA -0.142 4.176 4.320 -0.003 0.000 0.216 279 A C 2.174 179.666 177.584 -0.153 0.000 1.186 279 A CA 1.377 53.346 52.037 -0.113 0.000 0.620 279 A CB -0.839 18.117 19.000 -0.074 0.000 0.822 279 A HN 0.417 nan 8.150 nan 0.000 0.443 280 L N -0.239 120.807 121.223 -0.296 0.000 2.083 280 L HA -0.145 4.193 4.340 -0.003 0.000 0.209 280 L C 2.828 179.594 176.870 -0.173 0.000 1.083 280 L CA 1.807 56.474 54.840 -0.289 0.000 0.752 280 L CB -0.557 41.186 42.059 -0.526 0.000 0.899 280 L HN 0.287 nan 8.230 nan 0.000 0.433 281 S N -0.726 114.873 115.700 -0.168 0.000 2.344 281 S HA -0.214 4.255 4.470 -0.003 0.000 0.217 281 S C 1.938 176.501 174.600 -0.062 0.000 1.033 281 S CA 1.320 59.460 58.200 -0.100 0.000 1.017 281 S CB -0.249 62.892 63.200 -0.098 0.000 0.941 281 S HN 0.352 nan 8.310 nan 0.000 0.430 282 E N 1.319 121.484 120.200 -0.058 0.000 2.065 282 E HA -0.176 4.172 4.350 -0.003 0.000 0.201 282 E C 2.157 178.742 176.600 -0.025 0.000 1.016 282 E CA 1.538 57.916 56.400 -0.036 0.000 0.818 282 E CB -0.550 29.129 29.700 -0.035 0.000 0.749 282 E HN 0.455 nan 8.360 nan 0.000 0.453 283 A N -0.328 122.476 122.820 -0.026 0.000 1.858 283 A HA -0.174 4.145 4.320 -0.003 0.000 0.216 283 A C 2.409 179.995 177.584 0.003 0.000 1.190 283 A CA 2.602 54.636 52.037 -0.006 0.000 0.617 283 A CB -1.082 17.920 19.000 0.003 0.000 0.827 283 A HN 0.432 nan 8.150 nan 0.000 0.443 284 T N -4.625 109.927 114.554 -0.002 0.000 3.100 284 T HA 0.396 4.745 4.350 -0.003 0.000 0.253 284 T C 1.483 176.186 174.700 0.005 0.000 1.118 284 T CA 1.101 63.208 62.100 0.012 0.000 1.058 284 T CB 0.200 69.081 68.868 0.021 0.000 0.953 284 T HN 1.773 nan 8.240 nan 0.000 0.515 285 G N 2.171 110.968 108.800 -0.006 0.000 2.253 285 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.251 285 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.251 285 G C 0.091 174.985 174.900 -0.011 0.000 0.998 285 G CA 0.319 45.415 45.100 -0.007 0.000 0.621 285 G HN 0.957 nan 8.290 nan 0.000 0.524 286 K N 0.570 120.962 120.400 -0.013 0.000 2.118 286 K HA 0.722 5.040 4.320 -0.003 0.000 0.264 286 K C -0.442 176.141 176.600 -0.028 0.000 1.000 286 K CA -0.747 55.531 56.287 -0.014 0.000 0.929 286 K CB 1.610 34.107 32.500 -0.005 0.000 1.021 286 K HN 0.035 nan 8.250 nan 0.000 0.463 287 E N 1.526 121.713 120.200 -0.021 0.000 2.242 287 E HA 0.139 4.487 4.350 -0.003 0.000 0.275 287 E C -0.632 175.951 176.600 -0.028 0.000 1.002 287 E CA -0.859 55.526 56.400 -0.026 0.000 0.841 287 E CB 1.843 31.533 29.700 -0.017 0.000 1.109 287 E HN 0.425 nan 8.360 nan 0.000 0.394 288 V N 5.711 125.604 119.914 -0.034 0.000 2.509 288 V HA 0.014 4.132 4.120 -0.003 0.000 0.297 288 V C -1.881 174.202 176.094 -0.019 0.000 1.014 288 V CA -0.754 61.528 62.300 -0.031 0.000 1.127 288 V CB -0.027 31.778 31.823 -0.030 0.000 0.925 288 V HN 0.529 nan 8.190 nan 0.000 0.480 289 P HA 0.299 nan 4.420 nan 0.000 0.277 289 P C 0.618 177.914 177.300 -0.007 0.000 1.240 289 P CA -0.360 62.738 63.100 -0.004 0.000 0.798 289 P CB 0.942 32.645 31.700 0.006 0.000 0.979 290 A N 1.901 124.716 122.820 -0.007 0.000 1.986 290 A HA -0.222 4.096 4.320 -0.003 0.000 0.220 290 A C 2.078 179.655 177.584 -0.012 0.000 1.171 290 A CA 2.405 54.434 52.037 -0.013 0.000 0.640 290 A CB -1.845 17.150 19.000 -0.009 0.000 0.811 290 A HN 0.641 nan 8.150 nan 0.000 0.451 291 S N 0.305 116.007 115.700 0.002 0.000 2.383 291 S HA -0.163 4.306 4.470 -0.003 0.000 0.229 291 S C 1.791 176.400 174.600 0.015 0.000 1.030 291 S CA 1.613 59.821 58.200 0.013 0.000 1.002 291 S CB -0.687 62.529 63.200 0.027 0.000 0.829 291 S HN 0.574 nan 8.310 nan 0.000 0.467 292 I N 1.688 122.269 120.570 0.018 0.000 2.400 292 I HA -0.044 4.124 4.170 -0.003 0.000 0.248 292 I C 2.635 178.696 176.117 -0.093 0.000 1.109 292 I CA 0.870 62.190 61.300 0.033 0.000 1.425 292 I CB -0.565 37.485 38.000 0.084 0.000 1.094 292 I HN 0.241 nan 8.210 nan 0.000 0.425 293 E N 1.150 121.300 120.200 -0.083 0.000 2.130 293 E HA -0.299 4.049 4.350 -0.003 0.000 0.196 293 E C 1.893 178.410 176.600 -0.139 0.000 0.998 293 E CA 1.491 57.821 56.400 -0.117 0.000 0.806 293 E CB -0.198 29.460 29.700 -0.069 0.000 0.738 293 E HN 0.598 nan 8.360 nan 0.000 0.459 294 E N 0.777 120.919 120.200 -0.096 0.000 2.086 294 E HA -0.122 4.227 4.350 -0.003 0.000 0.190 294 E C 1.846 178.392 176.600 -0.090 0.000 0.975 294 E CA 0.353 56.708 56.400 -0.075 0.000 0.813 294 E CB 0.173 29.851 29.700 -0.037 0.000 0.768 294 E HN 0.222 nan 8.360 nan 0.000 0.457 295 E N 0.443 120.591 120.200 -0.088 0.000 2.118 295 E HA -0.207 4.141 4.350 -0.003 0.000 0.195 295 E C 2.210 178.673 176.600 -0.228 0.000 0.992 295 E CA 0.799 57.162 56.400 -0.061 0.000 0.804 295 E CB -0.019 29.730 29.700 0.082 0.000 0.741 295 E HN 0.103 nan 8.360 nan 0.000 0.458 296 R N 0.054 120.238 120.500 -0.526 0.000 2.075 296 R HA -0.104 4.234 4.340 -0.003 0.000 0.232 296 R C 2.372 178.498 176.300 -0.290 0.000 1.126 296 R CA 1.432 57.102 56.100 -0.717 0.000 0.963 296 R CB -0.357 29.487 30.300 -0.760 0.000 0.858 296 R HN 0.204 nan 8.270 nan 0.000 0.435 297 G N 0.230 108.919 108.800 -0.186 0.000 2.418 297 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.217 297 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.217 297 G C 1.233 176.097 174.900 -0.059 0.000 1.158 297 G CA 0.430 45.470 45.100 -0.099 0.000 0.771 297 G HN 0.396 nan 8.290 nan 0.000 0.545 298 Q N -0.626 119.142 119.800 -0.053 0.000 2.124 298 Q HA -0.035 4.304 4.340 -0.003 0.000 0.202 298 Q C 2.466 178.469 176.000 0.005 0.000 0.977 298 Q CA 0.943 56.736 55.803 -0.016 0.000 0.850 298 Q CB -0.250 28.483 28.738 -0.007 0.000 0.901 298 Q HN 0.425 nan 8.270 nan 0.000 0.429 299 L N 0.942 122.167 121.223 0.002 0.000 1.976 299 L HA -0.200 4.138 4.340 -0.003 0.000 0.209 299 L C 2.021 178.926 176.870 0.059 0.000 1.071 299 L CA 1.684 56.558 54.840 0.056 0.000 0.746 299 L CB -0.608 41.502 42.059 0.085 0.000 0.890 299 L HN 0.173 nan 8.230 nan 0.000 0.432 300 I N 0.032 120.617 120.570 0.025 0.000 2.208 300 I HA -0.304 3.864 4.170 -0.003 0.000 0.245 300 I C 2.383 178.515 176.117 0.024 0.000 1.097 300 I CA 1.918 63.236 61.300 0.029 0.000 1.363 300 I CB -1.492 36.510 38.000 0.002 0.000 1.051 300 I HN 0.439 nan 8.210 nan 0.000 0.413 301 D N 0.879 121.286 120.400 0.011 0.000 2.123 301 D HA -0.225 4.413 4.640 -0.003 0.000 0.196 301 D C 2.115 178.429 176.300 0.024 0.000 0.992 301 D CA 1.052 55.059 54.000 0.012 0.000 0.833 301 D CB 0.029 40.831 40.800 0.003 0.000 0.954 301 D HN 0.183 nan 8.370 nan 0.000 0.455 302 L N -0.090 121.154 121.223 0.036 0.000 2.072 302 L HA 0.046 4.384 4.340 -0.003 0.000 0.205 302 L C 2.092 178.992 176.870 0.050 0.000 1.079 302 L CA 1.496 56.362 54.840 0.044 0.000 0.752 302 L CB -0.536 41.556 42.059 0.056 0.000 0.906 302 L HN 0.149 nan 8.230 nan 0.000 0.436 303 M N -1.352 118.284 119.600 0.061 0.000 2.229 303 M HA -0.171 4.308 4.480 -0.003 0.000 0.264 303 M C 2.248 178.567 176.300 0.031 0.000 1.063 303 M CA 1.708 57.038 55.300 0.050 0.000 1.114 303 M CB -0.396 32.247 32.600 0.071 0.000 1.387 303 M HN 0.243 nan 8.290 nan 0.000 0.420 304 I N 0.388 120.975 120.570 0.028 0.000 2.333 304 I HA -0.240 3.928 4.170 -0.003 0.000 0.246 304 I C 1.789 177.917 176.117 0.018 0.000 1.106 304 I CA 1.061 62.371 61.300 0.016 0.000 1.411 304 I CB -0.267 37.739 38.000 0.012 0.000 1.082 304 I HN 0.235 nan 8.210 nan 0.000 0.420 305 D N 1.144 121.560 120.400 0.027 0.000 2.117 305 D HA -0.112 4.527 4.640 -0.003 0.000 0.198 305 D C 2.032 178.371 176.300 0.065 0.000 0.982 305 D CA 1.409 55.430 54.000 0.035 0.000 0.828 305 D CB -0.143 40.677 40.800 0.034 0.000 0.967 305 D HN 0.308 nan 8.370 nan 0.000 0.464 306 A N 1.075 123.943 122.820 0.079 0.000 2.238 306 A HA -0.089 4.229 4.320 -0.003 0.000 0.208 306 A C 1.961 179.625 177.584 0.133 0.000 1.177 306 A CA 0.774 52.896 52.037 0.142 0.000 0.804 306 A CB -0.367 18.686 19.000 0.089 0.000 0.823 306 A HN 0.163 nan 8.150 nan 0.000 0.482 307 Q N 0.403 120.232 119.800 0.050 0.000 2.197 307 Q HA -0.292 4.047 4.340 -0.003 0.000 0.207 307 Q C 1.769 177.746 176.000 -0.038 0.000 0.984 307 Q CA 2.314 58.119 55.803 0.004 0.000 0.869 307 Q CB -0.833 27.897 28.738 -0.014 0.000 0.906 307 Q HN 0.720 nan 8.270 nan 0.000 0.426 308 Q N -0.994 118.746 119.800 -0.101 0.000 2.152 308 Q HA -0.219 4.119 4.340 -0.003 0.000 0.206 308 Q C 1.182 176.956 176.000 -0.376 0.000 0.985 308 Q CA 1.858 57.478 55.803 -0.305 0.000 0.863 308 Q CB -0.109 28.328 28.738 -0.502 0.000 0.904 308 Q HN 0.669 nan 8.270 nan 0.000 0.422 309 Y N -0.707 119.574 120.300 -0.032 0.000 2.262 309 Y HA -0.087 4.461 4.550 -0.003 0.000 0.295 309 Y C 1.966 177.841 175.900 -0.042 0.000 1.121 309 Y CA 0.306 58.386 58.100 -0.034 0.000 1.144 309 Y CB -0.186 38.255 38.460 -0.032 0.000 1.043 309 Y HN 0.070 nan 8.280 nan 0.000 0.528 310 L N -0.178 121.101 121.223 0.094 0.000 2.127 310 L HA -0.190 4.148 4.340 -0.003 0.000 0.211 310 L C 0.723 177.578 176.870 -0.024 0.000 1.089 310 L CA 1.347 56.193 54.840 0.010 0.000 0.757 310 L CB -1.044 41.003 42.059 -0.020 0.000 0.899 310 L HN 0.175 nan 8.230 nan 0.000 0.434 311 Q N 0.451 120.231 119.800 -0.033 0.000 2.293 311 Q HA 0.398 4.737 4.340 -0.003 0.000 0.263 311 Q C 1.165 177.140 176.000 -0.041 0.000 1.002 311 Q CA 0.647 56.424 55.803 -0.044 0.000 0.910 311 Q CB 0.116 28.824 28.738 -0.051 0.000 1.185 311 Q HN 0.414 nan 8.270 nan 0.000 0.401 312 G N 2.648 111.422 108.800 -0.043 0.000 2.160 312 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.244 312 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.244 312 G C -0.132 174.745 174.900 -0.038 0.000 1.022 312 G CA -0.221 44.854 45.100 -0.042 0.000 0.741 312 G HN 0.393 nan 8.290 nan 0.000 0.508 313 K N 0.781 121.159 120.400 -0.038 0.000 2.312 313 K HA 0.231 4.550 4.320 -0.003 0.000 0.287 313 K C 0.736 177.307 176.600 -0.048 0.000 1.062 313 K CA -0.167 56.101 56.287 -0.031 0.000 0.934 313 K CB 0.984 33.470 32.500 -0.024 0.000 1.027 313 K HN 0.396 nan 8.250 nan 0.000 0.478 314 K N 1.755 122.124 120.400 -0.053 0.000 2.379 314 K HA 0.184 4.502 4.320 -0.003 0.000 0.284 314 K C -0.117 176.444 176.600 -0.066 0.000 1.044 314 K CA -0.301 55.936 56.287 -0.084 0.000 0.974 314 K CB 0.704 33.139 32.500 -0.109 0.000 0.962 314 K HN 0.182 nan 8.250 nan 0.000 0.474 315 V N 1.859 121.731 119.914 -0.070 0.000 2.680 315 V HA 0.503 4.621 4.120 -0.003 0.000 0.309 315 V C -0.411 175.696 176.094 0.022 0.000 1.052 315 V CA -1.116 61.174 62.300 -0.016 0.000 0.908 315 V CB 1.764 33.571 31.823 -0.027 0.000 1.001 315 V HN 0.864 nan 8.190 nan 0.000 0.431 316 A N 5.508 128.399 122.820 0.119 0.000 2.249 316 A HA 0.776 5.094 4.320 -0.003 0.000 0.314 316 A C -0.923 176.778 177.584 0.194 0.000 1.290 316 A CA -0.393 51.786 52.037 0.237 0.000 0.893 316 A CB 0.210 19.410 19.000 0.334 0.000 1.165 316 A HN 0.577 nan 8.150 nan 0.000 0.530 317 L N 3.238 124.575 121.223 0.190 0.000 2.307 317 L HA 0.620 4.958 4.340 -0.003 0.000 0.284 317 L C -0.614 176.350 176.870 0.157 0.000 1.023 317 L CA -0.311 54.627 54.840 0.163 0.000 0.810 317 L CB 0.843 42.992 42.059 0.150 0.000 1.231 317 L HN 0.635 nan 8.230 nan 0.000 0.423 318 L N 3.028 124.331 121.223 0.133 0.000 2.482 318 L HA 0.834 5.172 4.340 -0.003 0.000 0.269 318 L C 0.196 177.119 176.870 0.090 0.000 0.967 318 L CA 0.070 54.916 54.840 0.011 0.000 0.851 318 L CB 2.046 43.960 42.059 -0.242 0.000 1.242 318 L HN 0.776 nan 8.230 nan 0.000 0.404 319 G N 1.198 110.029 108.800 0.053 0.000 2.450 319 G HA2 0.258 4.216 3.960 -0.003 0.000 0.273 319 G HA3 0.258 4.216 3.960 -0.003 0.000 0.273 319 G C -1.851 173.045 174.900 -0.005 0.000 1.221 319 G CA -0.595 44.562 45.100 0.096 0.000 0.900 319 G HN 0.266 nan 8.290 nan 0.000 0.483 320 D N 0.841 121.252 120.400 0.018 0.000 2.283 320 D HA 0.429 5.068 4.640 -0.003 0.000 0.248 320 D C -1.334 174.876 176.300 -0.150 0.000 1.072 320 D CA -1.456 52.489 54.000 -0.092 0.000 0.929 320 D CB 2.009 42.779 40.800 -0.051 0.000 1.182 320 D HN -0.094 nan 8.370 nan 0.000 0.433 321 P HA -0.131 nan 4.420 nan 0.000 0.213 321 P C 0.746 178.014 177.300 -0.054 0.000 1.170 321 P CA 1.137 64.004 63.100 -0.387 0.000 0.898 321 P CB 0.345 31.346 31.700 -1.164 0.000 0.787 322 D N -0.335 119.980 120.400 -0.143 0.000 2.133 322 D HA -0.201 4.437 4.640 -0.003 0.000 0.195 322 D C 1.934 178.285 176.300 0.086 0.000 0.997 322 D CA 1.470 55.492 54.000 0.036 0.000 0.840 322 D CB -0.435 40.395 40.800 0.050 0.000 0.947 322 D HN 0.511 nan 8.370 nan 0.000 0.452 323 E N 0.178 120.431 120.200 0.089 0.000 2.122 323 E HA -0.084 4.264 4.350 -0.003 0.000 0.190 323 E C 2.021 178.776 176.600 0.258 0.000 0.977 323 E CA 0.202 56.705 56.400 0.171 0.000 0.820 323 E CB -0.192 29.605 29.700 0.161 0.000 0.770 323 E HN 0.068 nan 8.360 nan 0.000 0.462 324 I N 1.771 122.506 120.570 0.275 0.000 2.493 324 I HA -0.151 4.017 4.170 -0.003 0.000 0.254 324 I C 2.212 178.459 176.117 0.216 0.000 1.160 324 I CA 0.600 62.084 61.300 0.307 0.000 1.445 324 I CB -0.333 37.902 38.000 0.392 0.000 1.086 324 I HN 0.205 nan 8.210 nan 0.000 0.433 325 I N 0.114 120.793 120.570 0.181 0.000 2.099 325 I HA -0.356 3.813 4.170 -0.003 0.000 0.239 325 I C 2.564 178.720 176.117 0.065 0.000 1.066 325 I CA 1.643 62.974 61.300 0.053 0.000 1.324 325 I CB -0.448 37.596 38.000 0.074 0.000 1.037 325 I HN 0.190 nan 8.210 nan 0.000 0.401 326 A N 0.206 123.084 122.820 0.095 0.000 1.933 326 A HA -0.168 4.150 4.320 -0.003 0.000 0.218 326 A C 2.345 179.996 177.584 0.111 0.000 1.175 326 A CA 1.240 53.328 52.037 0.085 0.000 0.628 326 A CB -0.679 18.366 19.000 0.074 0.000 0.814 326 A HN 0.453 nan 8.150 nan 0.000 0.444 327 L N -0.404 120.895 121.223 0.128 0.000 2.072 327 L HA -0.084 4.254 4.340 -0.003 0.000 0.205 327 L C 2.437 179.353 176.870 0.077 0.000 1.079 327 L CA 1.909 56.809 54.840 0.100 0.000 0.752 327 L CB -0.533 41.511 42.059 -0.025 0.000 0.906 327 L HN 0.376 nan 8.230 nan 0.000 0.436 328 S N 0.094 115.825 115.700 0.052 0.000 2.382 328 S HA -0.209 4.259 4.470 -0.003 0.000 0.228 328 S C 1.790 176.401 174.600 0.018 0.000 1.027 328 S CA 1.428 59.637 58.200 0.015 0.000 0.991 328 S CB -0.120 63.076 63.200 -0.006 0.000 0.823 328 S HN 0.264 nan 8.310 nan 0.000 0.469 329 K N 1.346 121.775 120.400 0.049 0.000 2.057 329 K HA -0.014 4.304 4.320 -0.003 0.000 0.207 329 K C 1.619 178.296 176.600 0.128 0.000 1.049 329 K CA 1.171 57.497 56.287 0.065 0.000 0.931 329 K CB -0.616 31.924 32.500 0.067 0.000 0.714 329 K HN 0.288 nan 8.250 nan 0.000 0.440 330 F N 1.182 121.119 119.950 -0.022 0.000 2.293 330 F HA -0.022 4.503 4.527 -0.003 0.000 0.300 330 F C 1.416 177.196 175.800 -0.033 0.000 1.086 330 F CA 0.731 58.718 58.000 -0.022 0.000 1.375 330 F CB -0.039 38.944 39.000 -0.028 0.000 1.045 330 F HN 0.009 nan 8.300 nan 0.000 0.516 331 I N -1.006 119.460 120.570 -0.172 0.000 2.761 331 I HA -0.156 4.012 4.170 -0.003 0.000 0.261 331 I C 2.453 178.483 176.117 -0.145 0.000 1.198 331 I CA 0.931 62.086 61.300 -0.242 0.000 1.482 331 I CB -1.524 36.379 38.000 -0.161 0.000 1.100 331 I HN 0.163 nan 8.210 nan 0.000 0.445 332 I N 1.974 122.501 120.570 -0.072 0.000 2.353 332 I HA -0.231 3.937 4.170 -0.003 0.000 0.248 332 I C 2.535 178.632 176.117 -0.033 0.000 1.119 332 I CA 1.174 62.448 61.300 -0.044 0.000 1.417 332 I CB -0.022 37.967 38.000 -0.018 0.000 1.078 332 I HN 0.328 nan 8.210 nan 0.000 0.421 333 E N 0.704 120.900 120.200 -0.007 0.000 2.502 333 E HA -0.076 4.272 4.350 -0.003 0.000 0.194 333 E C 1.858 178.434 176.600 -0.039 0.000 1.062 333 E CA 0.423 56.834 56.400 0.019 0.000 0.867 333 E CB 0.043 29.816 29.700 0.120 0.000 0.888 333 E HN 0.516 nan 8.360 nan 0.000 0.510 334 L N 0.056 121.188 121.223 -0.152 0.000 2.477 334 L HA 0.203 4.541 4.340 -0.003 0.000 0.220 334 L C 1.499 178.303 176.870 -0.110 0.000 1.106 334 L CA 0.748 55.474 54.840 -0.191 0.000 0.851 334 L CB 0.161 42.005 42.059 -0.357 0.000 0.994 334 L HN 0.463 nan 8.230 nan 0.000 0.462 335 G N -0.375 108.371 108.800 -0.091 0.000 2.184 335 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.206 335 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.206 335 G C 0.315 175.173 174.900 -0.070 0.000 0.995 335 G CA -0.080 44.980 45.100 -0.065 0.000 0.651 335 G HN 0.430 nan 8.290 nan 0.000 0.511 336 A N -0.058 122.708 122.820 -0.090 0.000 2.271 336 A HA 0.800 5.118 4.320 -0.003 0.000 0.288 336 A C 0.350 177.888 177.584 -0.077 0.000 1.094 336 A CA -0.304 51.684 52.037 -0.082 0.000 0.828 336 A CB 0.510 19.451 19.000 -0.098 0.000 1.091 336 A HN 0.671 nan 8.150 nan 0.000 0.493 337 I N 1.997 122.522 120.570 -0.075 0.000 2.331 337 I HA 0.253 4.422 4.170 -0.003 0.000 0.292 337 I C -1.994 174.073 176.117 -0.083 0.000 0.998 337 I CA -2.092 59.161 61.300 -0.078 0.000 1.267 337 I CB 1.857 39.805 38.000 -0.086 0.000 1.386 337 I HN 0.419 nan 8.210 nan 0.000 0.476 338 P HA 0.048 nan 4.420 nan 0.000 0.268 338 P C -0.147 177.093 177.300 -0.100 0.000 1.282 338 P CA -0.175 62.886 63.100 -0.065 0.000 0.880 338 P CB 0.675 32.353 31.700 -0.037 0.000 0.971 339 K N 2.229 122.528 120.400 -0.170 0.000 2.067 339 K HA 0.030 4.348 4.320 -0.003 0.000 0.203 339 K C 0.264 176.689 176.600 -0.292 0.000 1.048 339 K CA 1.417 57.492 56.287 -0.354 0.000 0.954 339 K CB -0.007 32.115 32.500 -0.630 0.000 0.737 339 K HN 0.428 nan 8.250 nan 0.000 0.444 340 Y N 0.232 120.583 120.300 0.084 0.000 2.363 340 Y HA 0.295 4.844 4.550 -0.002 0.000 0.325 340 Y C -0.692 175.343 175.900 0.226 0.000 0.984 340 Y CA -1.619 56.595 58.100 0.191 0.000 1.248 340 Y CB 1.456 40.151 38.460 0.392 0.000 1.116 340 Y HN -0.374 nan 8.280 nan 0.000 0.470 341 V N 4.440 124.568 119.914 0.356 0.000 2.376 341 V HA 0.603 4.722 4.120 -0.003 0.000 0.287 341 V C -0.328 176.022 176.094 0.426 0.000 1.015 341 V CA -0.833 61.666 62.300 0.332 0.000 0.834 341 V CB 1.532 33.498 31.823 0.237 0.000 1.001 341 V HN 0.419 nan 8.190 nan 0.000 0.428 342 V N 3.445 123.553 119.914 0.322 0.000 2.680 342 V HA 0.707 4.825 4.120 -0.003 0.000 0.309 342 V C 0.044 176.074 176.094 -0.107 0.000 1.052 342 V CA -0.239 62.155 62.300 0.157 0.000 0.908 342 V CB 2.391 34.233 31.823 0.032 0.000 1.001 342 V HN 0.895 nan 8.190 nan 0.000 0.431 343 T N 2.108 116.431 114.554 -0.384 0.000 2.893 343 T HA 0.568 4.917 4.350 -0.003 0.000 0.291 343 T C 0.897 175.408 174.700 -0.315 0.000 1.028 343 T CA 0.356 62.139 62.100 -0.527 0.000 0.995 343 T CB 1.745 69.932 68.868 -1.134 0.000 1.051 343 T HN 0.845 nan 8.240 nan 0.000 0.470 344 G N 1.350 110.020 108.800 -0.217 0.000 2.683 344 G HA2 0.132 4.090 3.960 -0.003 0.000 0.213 344 G HA3 0.132 4.090 3.960 -0.003 0.000 0.213 344 G C 0.745 175.580 174.900 -0.109 0.000 1.142 344 G CA 0.598 45.621 45.100 -0.128 0.000 0.793 344 G HN 0.775 nan 8.290 nan 0.000 0.534 345 T N 2.484 116.941 114.554 -0.161 0.000 2.749 345 T HA 0.467 4.816 4.350 -0.003 0.000 0.295 345 T C -2.262 172.390 174.700 -0.080 0.000 0.936 345 T CA -2.015 60.014 62.100 -0.118 0.000 1.060 345 T CB 1.490 70.255 68.868 -0.172 0.000 0.904 345 T HN -0.039 nan 8.240 nan 0.000 0.500 346 P HA 0.290 nan 4.420 nan 0.000 0.266 346 P C 0.224 177.630 177.300 0.177 0.000 1.180 346 P CA 0.470 63.608 63.100 0.063 0.000 0.765 346 P CB 0.175 31.906 31.700 0.051 0.000 0.806 347 G N 1.348 110.259 108.800 0.186 0.000 2.326 347 G HA2 0.102 4.061 3.960 -0.003 0.000 0.299 347 G HA3 0.102 4.061 3.960 -0.003 0.000 0.299 347 G C 0.034 175.092 174.900 0.264 0.000 1.643 347 G CA -0.162 45.092 45.100 0.256 0.000 0.916 347 G HN 0.451 nan 8.290 nan 0.000 0.700 348 M N 1.789 121.486 119.600 0.162 0.000 2.132 348 M HA 0.137 4.616 4.480 -0.003 0.000 0.263 348 M C 2.493 178.902 176.300 0.182 0.000 1.065 348 M CA 1.962 57.350 55.300 0.147 0.000 1.122 348 M CB -0.299 32.349 32.600 0.080 0.000 1.365 348 M HN 0.593 nan 8.290 nan 0.000 0.411 349 K N -0.745 119.767 120.400 0.187 0.000 2.032 349 K HA -0.261 4.057 4.320 -0.003 0.000 0.218 349 K C 2.042 178.801 176.600 0.264 0.000 1.054 349 K CA 2.415 58.823 56.287 0.201 0.000 0.941 349 K CB -0.871 31.746 32.500 0.196 0.000 0.720 349 K HN 0.397 nan 8.250 nan 0.000 0.449 350 F N 2.110 122.223 119.950 0.271 0.000 2.087 350 F HA -0.354 4.171 4.527 -0.003 0.000 0.299 350 F C 2.784 178.644 175.800 0.099 0.000 1.100 350 F CA 2.420 60.508 58.000 0.147 0.000 1.226 350 F CB -0.508 38.535 39.000 0.072 0.000 0.983 350 F HN 0.217 nan 8.300 nan 0.000 0.479 351 Q N 1.064 121.012 119.800 0.246 0.000 2.014 351 Q HA -0.298 4.040 4.340 -0.003 0.000 0.207 351 Q C 2.342 178.346 176.000 0.006 0.000 0.993 351 Q CA 2.711 58.586 55.803 0.119 0.000 0.850 351 Q CB -0.612 28.212 28.738 0.144 0.000 0.916 351 Q HN 0.509 nan 8.270 nan 0.000 0.417 352 K N -0.395 120.027 120.400 0.036 0.000 2.009 352 K HA -0.213 4.105 4.320 -0.003 0.000 0.210 352 K C 2.087 178.675 176.600 -0.020 0.000 1.049 352 K CA 1.757 58.052 56.287 0.014 0.000 0.929 352 K CB -0.149 32.375 32.500 0.040 0.000 0.714 352 K HN 0.340 nan 8.250 nan 0.000 0.440 353 E N 0.373 120.555 120.200 -0.030 0.000 2.047 353 E HA -0.187 4.161 4.350 -0.003 0.000 0.191 353 E C 2.058 178.599 176.600 -0.099 0.000 0.987 353 E CA 1.628 58.001 56.400 -0.046 0.000 0.799 353 E CB -0.187 29.500 29.700 -0.023 0.000 0.752 353 E HN 0.542 nan 8.360 nan 0.000 0.449 354 I N -1.167 119.282 120.570 -0.201 0.000 3.428 354 I HA 0.004 4.172 4.170 -0.003 0.000 0.286 354 I C 1.492 177.525 176.117 -0.141 0.000 1.287 354 I CA 0.934 62.106 61.300 -0.213 0.000 1.396 354 I CB 0.092 37.852 38.000 -0.399 0.000 1.062 354 I HN -0.210 nan 8.210 nan 0.000 0.471 355 D N 1.787 122.122 120.400 -0.110 0.000 2.091 355 D HA -0.045 4.593 4.640 -0.003 0.000 0.199 355 D C 2.354 178.627 176.300 -0.046 0.000 0.980 355 D CA 1.889 55.851 54.000 -0.064 0.000 0.831 355 D CB -0.072 40.704 40.800 -0.040 0.000 0.987 355 D HN 0.405 nan 8.370 nan 0.000 0.460 356 A N 0.723 123.520 122.820 -0.038 0.000 1.892 356 A HA -0.241 4.078 4.320 -0.003 0.000 0.218 356 A C 2.275 179.842 177.584 -0.028 0.000 1.188 356 A CA 2.061 54.082 52.037 -0.026 0.000 0.631 356 A CB -0.884 18.105 19.000 -0.018 0.000 0.822 356 A HN 0.392 nan 8.150 nan 0.000 0.447 357 M N -1.437 118.141 119.600 -0.036 0.000 2.195 357 M HA -0.178 4.300 4.480 -0.003 0.000 0.260 357 M C 1.162 177.442 176.300 -0.034 0.000 1.066 357 M CA 1.670 56.950 55.300 -0.033 0.000 1.089 357 M CB -0.093 32.480 32.600 -0.046 0.000 1.377 357 M HN 0.328 nan 8.290 nan 0.000 0.411 358 L N -0.717 120.481 121.223 -0.041 0.000 2.463 358 L HA 0.221 4.560 4.340 -0.003 0.000 0.219 358 L C 2.421 179.271 176.870 -0.033 0.000 1.088 358 L CA 1.095 55.911 54.840 -0.040 0.000 0.849 358 L CB -1.084 40.946 42.059 -0.048 0.000 1.012 358 L HN 0.256 nan 8.230 nan 0.000 0.468 359 A N 0.643 123.446 122.820 -0.028 0.000 1.832 359 A HA -0.124 4.194 4.320 -0.003 0.000 0.214 359 A C 1.258 178.831 177.584 -0.019 0.000 1.204 359 A CA 0.882 52.906 52.037 -0.023 0.000 0.606 359 A CB -0.690 18.299 19.000 -0.019 0.000 0.849 359 A HN 0.475 nan 8.150 nan 0.000 0.445 360 E N -0.396 119.794 120.200 -0.016 0.000 2.053 360 E HA 0.509 4.857 4.350 -0.003 0.000 0.297 360 E C -0.007 176.584 176.600 -0.014 0.000 1.173 360 E CA 0.555 56.947 56.400 -0.013 0.000 1.219 360 E CB -0.078 29.617 29.700 -0.009 0.000 1.103 360 E HN 0.526 nan 8.360 nan 0.000 0.476 361 A N 1.852 124.662 122.820 -0.017 0.000 2.270 361 A HA 0.420 4.739 4.320 -0.003 0.000 0.166 361 A C 1.563 179.133 177.584 -0.024 0.000 2.220 361 A CA -0.105 51.920 52.037 -0.020 0.000 1.443 361 A CB -0.679 18.307 19.000 -0.024 0.000 1.368 361 A HN 1.175 nan 8.150 nan 0.000 0.346 362 G N 0.076 108.861 108.800 -0.025 0.000 2.160 362 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.244 362 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.244 362 G C -0.026 174.855 174.900 -0.032 0.000 1.022 362 G CA 0.411 45.495 45.100 -0.026 0.000 0.741 362 G HN 0.963 nan 8.290 nan 0.000 0.508 363 I N 0.825 121.373 120.570 -0.037 0.000 2.365 363 I HA 0.543 4.711 4.170 -0.003 0.000 0.291 363 I C 0.431 176.520 176.117 -0.048 0.000 1.004 363 I CA -0.712 60.561 61.300 -0.045 0.000 1.311 363 I CB 1.154 39.124 38.000 -0.051 0.000 1.401 363 I HN 0.383 nan 8.210 nan 0.000 0.491 364 E N 3.334 123.503 120.200 -0.052 0.000 2.339 364 E HA 0.758 5.106 4.350 -0.003 0.000 0.262 364 E C 0.518 177.078 176.600 -0.067 0.000 0.934 364 E CA -0.818 55.550 56.400 -0.052 0.000 0.802 364 E CB 1.276 30.951 29.700 -0.042 0.000 1.275 364 E HN 0.696 nan 8.360 nan 0.000 0.427 365 G N 0.252 109.012 108.800 -0.066 0.000 2.162 365 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.260 365 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.260 365 G C -0.090 174.748 174.900 -0.103 0.000 0.976 365 G CA 0.327 45.380 45.100 -0.077 0.000 0.655 365 G HN 0.519 nan 8.290 nan 0.000 0.533 366 S N 0.049 115.688 115.700 -0.101 0.000 2.545 366 S HA 0.548 5.017 4.470 -0.003 0.000 0.275 366 S C 0.172 174.706 174.600 -0.110 0.000 1.299 366 S CA -0.194 57.941 58.200 -0.108 0.000 1.048 366 S CB 1.728 64.878 63.200 -0.084 0.000 0.938 366 S HN 0.401 nan 8.310 nan 0.000 0.496 367 K N 2.098 122.423 120.400 -0.125 0.000 2.389 367 K HA 0.430 4.748 4.320 -0.003 0.000 0.261 367 K C -0.782 175.761 176.600 -0.096 0.000 1.014 367 K CA -0.430 55.691 56.287 -0.277 0.000 0.920 367 K CB 1.446 33.437 32.500 -0.850 0.000 1.149 367 K HN 0.468 nan 8.250 nan 0.000 0.444 368 V N 2.507 122.419 119.914 -0.005 0.000 2.472 368 V HA 0.655 4.773 4.120 -0.003 0.000 0.290 368 V C -1.215 175.001 176.094 0.203 0.000 1.037 368 V CA -0.348 62.034 62.300 0.137 0.000 0.908 368 V CB 1.469 33.329 31.823 0.062 0.000 0.985 368 V HN 0.637 nan 8.190 nan 0.000 0.454 369 K N 4.879 125.486 120.400 0.343 0.000 2.615 369 K HA 0.574 4.892 4.320 -0.003 0.000 0.249 369 K C -1.749 175.003 176.600 0.252 0.000 0.977 369 K CA -0.382 56.090 56.287 0.308 0.000 0.833 369 K CB 1.909 34.675 32.500 0.444 0.000 1.208 369 K HN 0.634 nan 8.250 nan 0.000 0.443 370 V N 4.509 124.547 119.914 0.206 0.000 2.465 370 V HA 0.337 4.455 4.120 -0.003 0.000 0.279 370 V C 0.309 176.426 176.094 0.039 0.000 1.045 370 V CA -0.103 62.251 62.300 0.089 0.000 0.938 370 V CB 1.021 32.940 31.823 0.161 0.000 0.986 370 V HN 0.997 nan 8.190 nan 0.000 0.467 371 E N 2.072 122.250 120.200 -0.038 0.000 2.257 371 E HA -0.160 4.189 4.350 -0.003 0.000 0.217 371 E C 0.307 176.901 176.600 -0.009 0.000 1.248 371 E CA 0.398 56.783 56.400 -0.025 0.000 0.691 371 E CB -0.916 28.790 29.700 0.010 0.000 1.185 371 E HN 0.991 nan 8.360 nan 0.000 0.377 372 G N 0.891 109.668 108.800 -0.038 0.000 2.938 372 G HA2 0.663 4.621 3.960 -0.003 0.000 0.258 372 G HA3 0.663 4.621 3.960 -0.003 0.000 0.258 372 G C -0.502 174.338 174.900 -0.099 0.000 1.356 372 G CA 0.067 45.138 45.100 -0.048 0.000 1.052 372 G HN 0.329 nan 8.290 nan 0.000 0.550 373 D N -2.978 117.340 120.400 -0.137 0.000 2.652 373 D HA 0.380 5.018 4.640 -0.003 0.000 0.285 373 D C 0.123 176.319 176.300 -0.173 0.000 1.173 373 D CA -0.811 53.123 54.000 -0.109 0.000 0.981 373 D CB 0.560 41.361 40.800 0.002 0.000 1.440 373 D HN 0.152 nan 8.370 nan 0.000 0.485 374 F N -0.868 119.043 119.950 -0.066 0.000 2.234 374 F HA 0.061 4.586 4.527 -0.003 0.000 0.299 374 F C 1.935 177.699 175.800 -0.060 0.000 1.087 374 F CA 0.541 58.502 58.000 -0.064 0.000 1.340 374 F CB -0.266 38.712 39.000 -0.036 0.000 1.031 374 F HN 0.321 nan 8.300 nan 0.000 0.500 375 F N 1.166 121.112 119.950 -0.008 0.000 2.161 375 F HA -0.241 4.284 4.527 -0.003 0.000 0.300 375 F C 2.217 177.884 175.800 -0.222 0.000 1.089 375 F CA 1.646 59.603 58.000 -0.073 0.000 1.282 375 F CB -0.543 38.407 39.000 -0.083 0.000 1.010 375 F HN -0.083 nan 8.300 nan 0.000 0.485 376 D N -0.225 119.974 120.400 -0.335 0.000 2.078 376 D HA -0.178 4.460 4.640 -0.003 0.000 0.193 376 D C 2.561 178.067 176.300 -1.323 0.000 0.990 376 D CA 1.802 55.334 54.000 -0.780 0.000 0.827 376 D CB -0.717 39.615 40.800 -0.780 0.000 0.975 376 D HN 0.196 nan 8.370 nan 0.000 0.451 377 V N 0.792 120.072 119.914 -1.057 0.000 2.332 377 V HA -0.244 3.875 4.120 -0.003 0.000 0.248 377 V C 2.380 178.250 176.094 -0.372 0.000 1.055 377 V CA 1.773 63.606 62.300 -0.779 0.000 1.038 377 V CB -0.573 31.071 31.823 -0.299 0.000 0.651 377 V HN 0.377 nan 8.190 nan 0.000 0.450 378 H N -0.788 118.073 119.070 -0.347 0.000 2.387 378 H HA -0.168 4.386 4.556 -0.003 0.000 0.299 378 H C 2.439 177.595 175.328 -0.286 0.000 1.090 378 H CA 1.530 57.441 56.048 -0.230 0.000 1.332 378 H CB 0.301 29.952 29.762 -0.184 0.000 1.386 378 H HN 0.490 nan 8.280 nan 0.000 0.516 379 Q N -0.263 119.249 119.800 -0.481 0.000 2.084 379 Q HA -0.182 4.156 4.340 -0.003 0.000 0.202 379 Q C 2.180 178.067 176.000 -0.188 0.000 0.978 379 Q CA 1.222 56.759 55.803 -0.444 0.000 0.844 379 Q CB -0.068 28.382 28.738 -0.480 0.000 0.898 379 Q HN 0.620 nan 8.270 nan 0.000 0.426 380 W N 0.806 121.913 121.300 -0.322 0.000 2.335 380 W HA -0.131 4.528 4.660 -0.003 0.000 0.311 380 W C 1.989 178.357 176.519 -0.252 0.000 1.213 380 W CA 0.473 57.570 57.345 -0.414 0.000 1.274 380 W CB -0.996 27.888 29.460 -0.960 0.000 1.148 380 W HN 0.148 nan 8.180 nan 0.000 0.498 381 I N 0.490 121.094 120.570 0.056 0.000 2.335 381 I HA -0.296 3.873 4.170 -0.003 0.000 0.251 381 I C 2.346 178.542 176.117 0.131 0.000 1.129 381 I CA 1.178 62.605 61.300 0.211 0.000 1.402 381 I CB -0.466 37.671 38.000 0.228 0.000 1.069 381 I HN -0.162 nan 8.210 nan 0.000 0.424 382 K N 0.632 121.049 120.400 0.029 0.000 2.209 382 K HA -0.108 4.210 4.320 -0.003 0.000 0.204 382 K C 1.545 178.160 176.600 0.024 0.000 1.048 382 K CA 1.063 57.342 56.287 -0.013 0.000 0.940 382 K CB -0.379 32.041 32.500 -0.133 0.000 0.729 382 K HN 0.523 nan 8.250 nan 0.000 0.451 383 N N 0.951 119.685 118.700 0.057 0.000 2.368 383 N HA -0.072 4.666 4.740 -0.003 0.000 0.178 383 N C -0.125 175.441 175.510 0.095 0.000 1.021 383 N CA 0.531 53.622 53.050 0.068 0.000 0.875 383 N CB 0.532 39.063 38.487 0.074 0.000 1.020 383 N HN 0.354 nan 8.380 nan 0.000 0.433 384 E N -0.428 119.866 120.200 0.157 0.000 2.349 384 E HA 0.430 4.779 4.350 -0.003 0.000 0.290 384 E C -0.633 176.103 176.600 0.227 0.000 0.901 384 E CA -0.839 55.652 56.400 0.152 0.000 0.800 384 E CB 0.709 30.477 29.700 0.113 0.000 1.303 384 E HN -0.009 nan 8.360 nan 0.000 0.397 385 G N 1.553 110.445 108.800 0.153 0.000 2.594 385 G HA2 0.403 4.362 3.960 -0.003 0.000 0.243 385 G HA3 0.403 4.362 3.960 -0.003 0.000 0.243 385 G C -0.521 174.451 174.900 0.119 0.000 1.229 385 G CA -0.347 44.847 45.100 0.157 0.000 0.843 385 G HN 0.399 nan 8.290 nan 0.000 0.578 386 V N 0.113 120.108 119.914 0.135 0.000 3.019 386 V HA 0.338 4.456 4.120 -0.003 0.000 0.317 386 V C 0.181 176.313 176.094 0.062 0.000 1.094 386 V CA -0.589 61.752 62.300 0.069 0.000 1.000 386 V CB 2.184 34.095 31.823 0.148 0.000 1.060 386 V HN 0.832 nan 8.190 nan 0.000 0.443 387 D N 1.073 121.493 120.400 0.034 0.000 2.366 387 D HA 0.196 4.834 4.640 -0.003 0.000 0.205 387 D C -0.235 176.093 176.300 0.047 0.000 1.022 387 D CA 0.625 54.646 54.000 0.035 0.000 0.868 387 D CB 1.251 42.059 40.800 0.013 0.000 0.953 387 D HN 0.162 nan 8.370 nan 0.000 0.514 388 L N 0.313 121.570 121.223 0.057 0.000 2.506 388 L HA 0.452 4.791 4.340 -0.003 0.000 0.257 388 L C -2.223 174.715 176.870 0.114 0.000 0.964 388 L CA -0.679 54.204 54.840 0.071 0.000 0.836 388 L CB 2.308 44.382 42.059 0.025 0.000 1.384 388 L HN -0.244 nan 8.230 nan 0.000 0.410 389 L N 4.870 126.200 121.223 0.179 0.000 2.381 389 L HA 0.648 4.987 4.340 -0.003 0.000 0.274 389 L C -1.233 175.816 176.870 0.298 0.000 0.988 389 L CA -0.449 54.553 54.840 0.270 0.000 0.824 389 L CB 1.823 44.088 42.059 0.343 0.000 1.263 389 L HN 0.602 nan 8.230 nan 0.000 0.410 390 I N 3.647 124.354 120.570 0.229 0.000 2.542 390 I HA 0.311 4.479 4.170 -0.003 0.000 0.278 390 I C -0.340 175.931 176.117 0.256 0.000 1.069 390 I CA -0.060 61.319 61.300 0.132 0.000 1.100 390 I CB 1.545 39.522 38.000 -0.039 0.000 1.204 390 I HN 0.576 nan 8.210 nan 0.000 0.470 391 S N 3.153 119.086 115.700 0.388 0.000 2.794 391 S HA 0.587 5.056 4.470 -0.003 0.000 0.299 391 S C -0.394 174.452 174.600 0.409 0.000 1.179 391 S CA -0.895 57.581 58.200 0.458 0.000 0.838 391 S CB 1.813 65.379 63.200 0.610 0.000 1.206 391 S HN 0.541 nan 8.310 nan 0.000 0.523 392 N N 0.497 119.418 118.700 0.367 0.000 2.292 392 N HA 0.181 4.920 4.740 -0.003 0.000 0.278 392 N C 1.005 176.641 175.510 0.209 0.000 1.289 392 N CA 0.491 53.643 53.050 0.169 0.000 0.934 392 N CB -1.414 37.119 38.487 0.077 0.000 1.069 392 N HN 0.583 nan 8.380 nan 0.000 0.513 393 T N -0.969 113.540 114.554 -0.075 0.000 2.803 393 T HA -0.113 4.235 4.350 -0.003 0.000 0.269 393 T C 0.948 175.478 174.700 -0.285 0.000 1.052 393 T CA 1.367 63.350 62.100 -0.194 0.000 1.136 393 T CB -0.562 68.010 68.868 -0.494 0.000 0.864 393 T HN 0.415 nan 8.240 nan 0.000 0.467 394 Y N 0.734 120.966 120.300 -0.114 0.000 2.561 394 Y HA 0.258 4.807 4.550 -0.003 0.000 0.291 394 Y C 2.444 178.102 175.900 -0.403 0.000 1.141 394 Y CA -0.348 57.591 58.100 -0.267 0.000 1.303 394 Y CB -0.657 37.422 38.460 -0.635 0.000 1.015 394 Y HN 0.226 nan 8.280 nan 0.000 0.547 395 G N 0.598 109.287 108.800 -0.185 0.000 2.598 395 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.215 395 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.215 395 G C 1.704 176.229 174.900 -0.626 0.000 1.131 395 G CA 0.606 45.639 45.100 -0.112 0.000 0.785 395 G HN 0.507 nan 8.290 nan 0.000 0.539 396 K N -0.428 119.517 120.400 -0.757 0.000 2.288 396 K HA 0.061 4.379 4.320 -0.003 0.000 0.201 396 K C 1.707 178.000 176.600 -0.512 0.000 1.048 396 K CA 0.615 56.389 56.287 -0.855 0.000 0.956 396 K CB -0.381 31.793 32.500 -0.544 0.000 0.746 396 K HN 0.255 nan 8.250 nan 0.000 0.461 397 F N 1.253 120.997 119.950 -0.344 0.000 2.259 397 F HA -0.018 4.508 4.527 -0.003 0.000 0.298 397 F C 1.903 177.518 175.800 -0.309 0.000 1.088 397 F CA 0.579 58.428 58.000 -0.252 0.000 1.358 397 F CB -0.158 38.724 39.000 -0.195 0.000 1.040 397 F HN -0.083 nan 8.300 nan 0.000 0.505 398 I N 0.089 120.538 120.570 -0.201 0.000 2.286 398 I HA -0.170 3.998 4.170 -0.003 0.000 0.245 398 I C 2.571 178.553 176.117 -0.226 0.000 1.104 398 I CA 1.152 62.251 61.300 -0.335 0.000 1.397 398 I CB -1.282 36.575 38.000 -0.238 0.000 1.072 398 I HN 0.040 nan 8.210 nan 0.000 0.417 399 A N 0.724 123.386 122.820 -0.262 0.000 1.859 399 A HA -0.326 3.992 4.320 -0.003 0.000 0.218 399 A C 2.531 180.038 177.584 -0.129 0.000 1.209 399 A CA 2.596 54.516 52.037 -0.195 0.000 0.639 399 A CB -0.854 17.946 19.000 -0.334 0.000 0.835 399 A HN 0.405 nan 8.150 nan 0.000 0.450 400 R N -0.430 119.971 120.500 -0.165 0.000 2.073 400 R HA -0.195 4.143 4.340 -0.003 0.000 0.234 400 R C 2.180 178.441 176.300 -0.065 0.000 1.134 400 R CA 2.025 58.059 56.100 -0.111 0.000 0.952 400 R CB -0.338 29.872 30.300 -0.149 0.000 0.850 400 R HN 0.537 nan 8.270 nan 0.000 0.433 401 E N 0.997 121.156 120.200 -0.069 0.000 2.012 401 E HA -0.195 4.153 4.350 -0.003 0.000 0.197 401 E C 0.958 177.564 176.600 0.009 0.000 1.007 401 E CA 1.890 58.281 56.400 -0.016 0.000 0.816 401 E CB -0.120 29.566 29.700 -0.024 0.000 0.762 401 E HN 0.340 nan 8.360 nan 0.000 0.451 402 E N 0.871 121.070 120.200 -0.000 0.000 2.403 402 E HA 0.009 4.357 4.350 -0.003 0.000 0.188 402 E C -0.150 176.468 176.600 0.031 0.000 1.056 402 E CA -0.077 56.348 56.400 0.041 0.000 0.892 402 E CB -0.685 29.060 29.700 0.075 0.000 1.049 402 E HN 0.256 nan 8.360 nan 0.000 0.465 403 N N 1.372 120.080 118.700 0.013 0.000 2.696 403 N HA -0.219 4.519 4.740 -0.003 0.000 0.271 403 N C -1.043 174.487 175.510 0.035 0.000 0.997 403 N CA 0.526 53.587 53.050 0.018 0.000 0.801 403 N CB -1.198 37.302 38.487 0.022 0.000 0.913 403 N HN 0.271 nan 8.380 nan 0.000 0.557 404 I N 1.421 122.013 120.570 0.036 0.000 2.378 404 I HA 0.326 4.495 4.170 -0.003 0.000 0.291 404 I C -1.823 174.345 176.117 0.086 0.000 0.992 404 I CA -2.186 59.152 61.300 0.063 0.000 1.154 404 I CB 1.702 39.746 38.000 0.073 0.000 1.315 404 I HN 0.047 nan 8.210 nan 0.000 0.448 405 P HA -0.047 nan 4.420 nan 0.000 0.264 405 P C -1.120 176.299 177.300 0.198 0.000 1.179 405 P CA 0.415 63.580 63.100 0.109 0.000 0.763 405 P CB 0.232 31.969 31.700 0.062 0.000 0.806 406 F N 4.453 124.406 119.950 0.004 0.000 2.574 406 F HA 0.511 5.036 4.527 -0.003 0.000 0.313 406 F C -1.425 174.380 175.800 0.008 0.000 1.130 406 F CA -1.136 56.872 58.000 0.012 0.000 0.936 406 F CB 1.392 40.396 39.000 0.007 0.000 1.219 406 F HN 0.154 nan 8.300 nan 0.000 0.445 407 V N 4.134 123.796 119.914 -0.421 0.000 2.540 407 V HA 0.685 4.804 4.120 -0.003 0.000 0.302 407 V C -0.498 175.167 176.094 -0.714 0.000 1.035 407 V CA -0.886 61.124 62.300 -0.484 0.000 0.873 407 V CB 1.593 33.300 31.823 -0.193 0.000 0.992 407 V HN 0.866 nan 8.190 nan 0.000 0.428 408 R N 3.969 124.024 120.500 -0.741 0.000 2.491 408 R HA 0.654 4.993 4.340 -0.003 0.000 0.283 408 R C -0.943 175.315 176.300 -0.071 0.000 1.072 408 R CA 0.077 55.890 56.100 -0.477 0.000 1.048 408 R CB 0.825 30.901 30.300 -0.375 0.000 0.983 408 R HN 0.842 nan 8.270 nan 0.000 0.450 409 F N 1.203 121.066 119.950 -0.146 0.000 2.651 409 F HA 0.465 4.991 4.527 -0.003 0.000 0.327 409 F C -0.075 175.723 175.800 -0.003 0.000 1.133 409 F CA 0.586 58.549 58.000 -0.061 0.000 1.076 409 F CB 1.305 40.284 39.000 -0.034 0.000 1.315 409 F HN 0.745 nan 8.300 nan 0.000 0.499 410 G N 3.483 111.978 108.800 -0.509 0.000 2.378 410 G HA2 0.039 3.997 3.960 -0.003 0.000 0.198 410 G HA3 0.039 3.997 3.960 -0.003 0.000 0.198 410 G C -2.083 172.725 174.900 -0.153 0.000 1.223 410 G CA -0.452 44.434 45.100 -0.357 0.000 1.088 410 G HN 1.049 nan 8.290 nan 0.000 0.530 411 F N 3.399 123.212 119.950 -0.229 0.000 2.436 411 F HA 0.774 5.299 4.527 -0.003 0.000 0.340 411 F C -1.992 173.662 175.800 -0.243 0.000 1.113 411 F CA -2.065 55.719 58.000 -0.360 0.000 1.022 411 F CB 2.531 41.406 39.000 -0.209 0.000 1.128 411 F HN 0.431 nan 8.300 nan 0.000 0.466 412 P HA 0.498 nan 4.420 nan 0.000 0.308 412 P C -1.286 175.694 177.300 -0.533 0.000 1.416 412 P CA -0.512 61.975 63.100 -1.022 0.000 1.059 412 P CB 2.464 33.231 31.700 -1.556 0.000 1.289 413 I N 3.334 123.679 120.570 -0.374 0.000 2.330 413 I HA 0.347 4.515 4.170 -0.003 0.000 0.286 413 I C 1.276 177.202 176.117 -0.318 0.000 1.025 413 I CA -0.108 60.964 61.300 -0.379 0.000 1.197 413 I CB 0.695 38.332 38.000 -0.605 0.000 1.358 413 I HN 0.160 nan 8.210 nan 0.000 0.467 414 M N 2.823 122.240 119.600 -0.305 0.000 2.313 414 M HA 0.141 4.620 4.480 -0.003 0.000 0.273 414 M C 0.330 176.496 176.300 -0.222 0.000 1.049 414 M CA 0.290 55.450 55.300 -0.233 0.000 1.004 414 M CB 0.153 32.607 32.600 -0.243 0.000 1.461 414 M HN 0.493 nan 8.290 nan 0.000 0.514 415 D N 0.331 120.595 120.400 -0.226 0.000 2.333 415 D HA 0.066 4.705 4.640 -0.003 0.000 0.208 415 D C 0.638 176.821 176.300 -0.196 0.000 0.984 415 D CA 0.521 54.414 54.000 -0.178 0.000 0.873 415 D CB 0.461 41.186 40.800 -0.124 0.000 0.935 415 D HN 0.017 nan 8.370 nan 0.000 0.521 416 R N -0.308 120.059 120.500 -0.223 0.000 2.888 416 R HA 0.467 4.806 4.340 -0.003 0.000 0.264 416 R C -1.283 174.861 176.300 -0.259 0.000 1.045 416 R CA -0.828 55.184 56.100 -0.147 0.000 0.962 416 R CB 0.739 31.040 30.300 0.002 0.000 1.210 416 R HN 0.027 nan 8.270 nan 0.000 0.479 417 Y N -1.182 119.203 120.300 0.141 0.000 2.420 417 Y HA 0.395 4.943 4.550 -0.003 0.000 0.334 417 Y C 1.492 177.354 175.900 -0.064 0.000 1.094 417 Y CA 0.683 58.852 58.100 0.114 0.000 1.126 417 Y CB 1.892 40.405 38.460 0.087 0.000 1.217 417 Y HN 0.891 nan 8.280 nan 0.000 0.462 418 G N 1.028 109.617 108.800 -0.352 0.000 2.417 418 G HA2 -0.460 3.498 3.960 -0.003 0.000 0.233 418 G HA3 -0.460 3.498 3.960 -0.003 0.000 0.233 418 G C 1.153 175.583 174.900 -0.783 0.000 1.103 418 G CA 1.222 45.944 45.100 -0.630 0.000 0.647 418 G HN 1.063 nan 8.290 nan 0.000 0.512 419 H N 0.261 119.123 119.070 -0.346 0.000 2.414 419 H HA -0.286 4.269 4.556 -0.003 0.000 0.290 419 H C 2.187 177.404 175.328 -0.184 0.000 1.125 419 H CA 2.531 58.461 56.048 -0.197 0.000 1.207 419 H CB -1.274 28.417 29.762 -0.120 0.000 1.356 419 H HN 0.963 nan 8.280 nan 0.000 0.494 420 Y N -1.848 118.123 120.300 -0.547 0.000 2.497 420 Y HA -0.005 4.543 4.550 -0.002 0.000 0.292 420 Y C 0.922 176.741 175.900 -0.135 0.000 1.137 420 Y CA 0.073 57.953 58.100 -0.366 0.000 1.285 420 Y CB -0.772 37.354 38.460 -0.557 0.000 0.991 420 Y HN 0.184 nan 8.280 nan 0.000 0.556 421 Y N 2.100 122.277 120.300 -0.205 0.000 2.468 421 Y HA 0.212 4.760 4.550 -0.003 0.000 0.268 421 Y C 0.030 175.896 175.900 -0.057 0.000 1.177 421 Y CA -1.316 56.718 58.100 -0.110 0.000 1.265 421 Y CB -0.435 37.908 38.460 -0.195 0.000 1.103 421 Y HN 0.317 nan 8.280 nan 0.000 0.522 422 N N 0.101 118.859 118.700 0.096 0.000 2.242 422 N HA 0.375 5.114 4.740 -0.003 0.000 0.292 422 N C -3.495 172.056 175.510 0.068 0.000 1.125 422 N CA -1.748 51.347 53.050 0.074 0.000 0.783 422 N CB 3.193 41.713 38.487 0.055 0.000 1.558 422 N HN -0.214 nan 8.380 nan 0.000 0.472 423 P HA 0.378 nan 4.420 nan 0.000 0.297 423 P C -0.580 176.755 177.300 0.059 0.000 1.307 423 P CA -0.364 62.764 63.100 0.046 0.000 0.773 423 P CB 1.284 32.998 31.700 0.024 0.000 1.265 424 K N -1.213 119.220 120.400 0.054 0.000 2.564 424 K HA 0.380 4.698 4.320 -0.003 0.000 0.201 424 K C -0.496 176.116 176.600 0.019 0.000 1.086 424 K CA -0.035 56.310 56.287 0.097 0.000 1.062 424 K CB 0.491 33.129 32.500 0.230 0.000 0.849 424 K HN 0.093 nan 8.250 nan 0.000 0.529 425 V N -0.147 119.743 119.914 -0.040 0.000 2.735 425 V HA 0.809 4.928 4.120 -0.003 0.000 0.310 425 V C 0.325 176.329 176.094 -0.149 0.000 1.061 425 V CA 0.160 62.390 62.300 -0.117 0.000 0.913 425 V CB 1.608 33.361 31.823 -0.116 0.000 1.005 425 V HN 0.540 nan 8.190 nan 0.000 0.428 426 G N 3.888 112.540 108.800 -0.247 0.000 2.545 426 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.216 426 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.216 426 G C -0.083 174.606 174.900 -0.352 0.000 1.314 426 G CA 0.552 45.440 45.100 -0.353 0.000 0.906 426 G HN 0.614 nan 8.290 nan 0.000 0.563 427 Y N 0.473 120.747 120.300 -0.044 0.000 2.269 427 Y HA 0.144 4.693 4.550 -0.001 0.000 0.294 427 Y C 2.901 178.784 175.900 -0.028 0.000 1.120 427 Y CA 1.771 59.844 58.100 -0.044 0.000 1.159 427 Y CB -0.614 37.836 38.460 -0.016 0.000 1.024 427 Y HN 0.506 nan 8.280 nan 0.000 0.532 428 K N 0.147 120.615 120.400 0.115 0.000 2.001 428 K HA -0.135 4.183 4.320 -0.003 0.000 0.214 428 K C 2.346 178.975 176.600 0.048 0.000 1.050 428 K CA 1.695 58.025 56.287 0.072 0.000 0.934 428 K CB -1.080 31.452 32.500 0.054 0.000 0.718 428 K HN 0.356 nan 8.250 nan 0.000 0.443 429 G N -0.890 107.919 108.800 0.014 0.000 2.559 429 G HA2 -0.120 3.839 3.960 -0.003 0.000 0.216 429 G HA3 -0.120 3.839 3.960 -0.003 0.000 0.216 429 G C 1.377 176.288 174.900 0.018 0.000 1.126 429 G CA 0.852 45.963 45.100 0.019 0.000 0.778 429 G HN 0.385 nan 8.290 nan 0.000 0.543 430 A N 0.434 123.236 122.820 -0.031 0.000 1.943 430 A HA 0.296 4.614 4.320 -0.003 0.000 0.213 430 A C 2.260 179.943 177.584 0.166 0.000 1.181 430 A CA 0.425 52.435 52.037 -0.045 0.000 0.653 430 A CB -0.137 18.690 19.000 -0.288 0.000 0.833 430 A HN 0.306 nan 8.150 nan 0.000 0.451 431 I N -0.859 119.783 120.570 0.121 0.000 2.179 431 I HA -0.263 3.906 4.170 -0.003 0.000 0.242 431 I C 2.723 178.900 176.117 0.100 0.000 1.088 431 I CA 1.449 62.819 61.300 0.116 0.000 1.357 431 I CB -0.187 37.865 38.000 0.087 0.000 1.051 431 I HN 0.196 nan 8.210 nan 0.000 0.409 432 R N 0.715 121.266 120.500 0.085 0.000 2.096 432 R HA -0.148 4.191 4.340 -0.003 0.000 0.240 432 R C 2.189 178.537 176.300 0.081 0.000 1.139 432 R CA 1.633 57.775 56.100 0.071 0.000 0.952 432 R CB -0.678 29.661 30.300 0.064 0.000 0.854 432 R HN 0.288 nan 8.270 nan 0.000 0.436 433 L N -0.589 120.708 121.223 0.123 0.000 2.017 433 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 433 L C 2.163 179.093 176.870 0.101 0.000 1.073 433 L CA 1.086 56.005 54.840 0.133 0.000 0.745 433 L CB -0.378 41.829 42.059 0.247 0.000 0.894 433 L HN 0.070 nan 8.230 nan 0.000 0.432 434 V N -0.146 119.854 119.914 0.143 0.000 2.392 434 V HA -0.326 3.792 4.120 -0.003 0.000 0.249 434 V C 2.404 178.512 176.094 0.022 0.000 1.059 434 V CA 2.041 64.376 62.300 0.059 0.000 1.051 434 V CB -0.540 31.344 31.823 0.101 0.000 0.658 434 V HN 0.522 nan 8.190 nan 0.000 0.455 435 E N 0.294 120.515 120.200 0.035 0.000 2.017 435 E HA -0.295 4.053 4.350 -0.003 0.000 0.193 435 E C 2.231 178.825 176.600 -0.010 0.000 0.997 435 E CA 1.705 58.111 56.400 0.009 0.000 0.804 435 E CB -0.077 29.634 29.700 0.018 0.000 0.757 435 E HN 0.634 nan 8.360 nan 0.000 0.448 436 E N 0.256 120.453 120.200 -0.004 0.000 2.150 436 E HA -0.157 4.192 4.350 -0.003 0.000 0.193 436 E C 2.095 178.671 176.600 -0.040 0.000 0.985 436 E CA 1.283 57.670 56.400 -0.022 0.000 0.814 436 E CB -0.257 29.432 29.700 -0.018 0.000 0.752 436 E HN 0.521 nan 8.360 nan 0.000 0.466 437 I N -1.878 118.665 120.570 -0.045 0.000 2.439 437 I HA -0.098 4.070 4.170 -0.003 0.000 0.251 437 I C 2.123 178.205 176.117 -0.058 0.000 1.139 437 I CA 1.405 62.670 61.300 -0.058 0.000 1.438 437 I CB -0.618 37.333 38.000 -0.082 0.000 1.085 437 I HN -0.098 nan 8.210 nan 0.000 0.427 438 T N 1.256 115.772 114.554 -0.064 0.000 2.732 438 T HA -0.076 4.272 4.350 -0.003 0.000 0.261 438 T C 1.697 176.326 174.700 -0.119 0.000 1.040 438 T CA 2.121 64.163 62.100 -0.097 0.000 1.145 438 T CB -0.528 68.290 68.868 -0.083 0.000 0.866 438 T HN 0.558 nan 8.240 nan 0.000 0.427 439 N N 0.406 119.053 118.700 -0.088 0.000 2.084 439 N HA -0.089 4.649 4.740 -0.003 0.000 0.190 439 N C 1.869 177.338 175.510 -0.069 0.000 1.030 439 N CA 0.853 53.852 53.050 -0.084 0.000 0.849 439 N CB -0.265 38.189 38.487 -0.054 0.000 1.012 439 N HN 0.066 nan 8.380 nan 0.000 0.423 440 V N 1.637 121.522 119.914 -0.048 0.000 2.380 440 V HA -0.244 3.874 4.120 -0.003 0.000 0.251 440 V C 2.023 178.104 176.094 -0.023 0.000 1.063 440 V CA 1.589 63.874 62.300 -0.025 0.000 1.055 440 V CB -0.342 31.466 31.823 -0.024 0.000 0.657 440 V HN 0.316 nan 8.190 nan 0.000 0.455 441 I N -1.477 119.067 120.570 -0.044 0.000 2.333 441 I HA -0.137 4.031 4.170 -0.003 0.000 0.246 441 I C 2.140 178.212 176.117 -0.076 0.000 1.106 441 I CA 0.699 61.976 61.300 -0.039 0.000 1.411 441 I CB -0.144 37.836 38.000 -0.033 0.000 1.082 441 I HN 0.233 nan 8.210 nan 0.000 0.420 442 L N 0.349 121.480 121.223 -0.154 0.000 2.056 442 L HA -0.208 4.130 4.340 -0.003 0.000 0.207 442 L C 2.113 178.934 176.870 -0.083 0.000 1.078 442 L CA 1.828 56.559 54.840 -0.182 0.000 0.749 442 L CB -1.462 40.432 42.059 -0.275 0.000 0.901 442 L HN 0.237 nan 8.230 nan 0.000 0.433 443 D N -0.210 120.158 120.400 -0.053 0.000 2.104 443 D HA -0.216 4.423 4.640 -0.003 0.000 0.194 443 D C 2.135 178.444 176.300 0.016 0.000 0.994 443 D CA 1.119 55.113 54.000 -0.010 0.000 0.830 443 D CB 0.073 40.870 40.800 -0.004 0.000 0.959 443 D HN 0.113 nan 8.370 nan 0.000 0.452 444 K N 1.267 121.674 120.400 0.012 0.000 2.001 444 K HA -0.153 4.165 4.320 -0.003 0.000 0.214 444 K C 2.225 178.849 176.600 0.040 0.000 1.050 444 K CA 1.430 57.733 56.287 0.027 0.000 0.934 444 K CB -0.618 31.898 32.500 0.026 0.000 0.718 444 K HN 0.371 nan 8.250 nan 0.000 0.443 445 I N -1.725 118.866 120.570 0.035 0.000 2.315 445 I HA -0.147 4.021 4.170 -0.003 0.000 0.248 445 I C 1.483 177.648 176.117 0.080 0.000 1.117 445 I CA 1.470 62.802 61.300 0.053 0.000 1.404 445 I CB -0.449 37.583 38.000 0.053 0.000 1.071 445 I HN 0.141 nan 8.210 nan 0.000 0.419 446 E N 1.275 121.519 120.200 0.074 0.000 2.209 446 E HA -0.262 4.087 4.350 -0.003 0.000 0.196 446 E C 2.223 178.974 176.600 0.253 0.000 0.993 446 E CA 1.366 57.862 56.400 0.160 0.000 0.819 446 E CB -0.179 29.577 29.700 0.093 0.000 0.745 446 E HN 0.622 nan 8.360 nan 0.000 0.477 447 R N 0.737 121.317 120.500 0.133 0.000 2.066 447 R HA -0.064 4.275 4.340 -0.003 0.000 0.224 447 R C 1.470 177.810 176.300 0.066 0.000 1.122 447 R CA 0.910 57.063 56.100 0.089 0.000 0.974 447 R CB 0.320 30.653 30.300 0.056 0.000 0.871 447 R HN -0.088 nan 8.270 nan 0.000 0.435 448 E N 0.470 120.710 120.200 0.065 0.000 2.474 448 E HA 0.024 4.372 4.350 -0.003 0.000 0.195 448 E C 0.805 177.441 176.600 0.059 0.000 1.039 448 E CA 0.156 56.585 56.400 0.049 0.000 0.881 448 E CB -0.068 29.656 29.700 0.041 0.000 0.970 448 E HN 0.432 nan 8.360 nan 0.000 0.486 449 C N 1.026 120.381 119.300 0.092 0.000 2.640 449 C HA 0.578 5.036 4.460 -0.003 0.000 0.330 449 C C 1.323 176.358 174.990 0.075 0.000 1.416 449 C CA -0.746 58.330 59.018 0.096 0.000 2.396 449 C CB 0.005 27.829 27.740 0.141 0.000 2.330 449 C HN 0.329 nan 8.230 nan 0.000 0.704 450 T N -2.075 112.520 114.554 0.068 0.000 2.881 450 T HA 0.326 4.675 4.350 -0.003 0.000 0.278 450 T C 0.550 175.282 174.700 0.052 0.000 0.982 450 T CA -0.271 61.853 62.100 0.041 0.000 0.989 450 T CB 0.734 69.621 68.868 0.033 0.000 1.058 450 T HN 0.792 nan 8.240 nan 0.000 0.529 451 E N 0.204 120.410 120.200 0.011 0.000 2.338 451 E HA -0.099 4.249 4.350 -0.003 0.000 0.197 451 E C 1.391 178.035 176.600 0.072 0.000 1.007 451 E CA 0.975 57.372 56.400 -0.005 0.000 0.849 451 E CB 0.064 29.731 29.700 -0.056 0.000 0.774 451 E HN 0.815 nan 8.360 nan 0.000 0.506 452 E N 0.082 120.323 120.200 0.067 0.000 2.479 452 E HA -0.019 4.329 4.350 -0.003 0.000 0.193 452 E C 0.333 176.986 176.600 0.089 0.000 1.049 452 E CA 0.361 56.804 56.400 0.072 0.000 0.870 452 E CB 0.316 30.043 29.700 0.044 0.000 0.944 452 E HN 0.034 nan 8.360 nan 0.000 0.492 453 D N -0.256 120.213 120.400 0.114 0.000 2.395 453 D HA 0.098 4.737 4.640 -0.003 0.000 0.213 453 D C -0.910 175.488 176.300 0.164 0.000 1.110 453 D CA -0.250 53.816 54.000 0.108 0.000 0.835 453 D CB 0.044 40.898 40.800 0.091 0.000 0.965 453 D HN 0.064 nan 8.370 nan 0.000 0.505 454 F N 2.082 122.039 119.950 0.013 0.000 2.427 454 F HA 0.238 4.764 4.527 -0.002 0.000 0.352 454 F C 0.708 176.517 175.800 0.014 0.000 1.100 454 F CA -0.251 57.757 58.000 0.012 0.000 1.191 454 F CB 0.711 39.716 39.000 0.008 0.000 1.128 454 F HN -0.276 nan 8.300 nan 0.000 0.533 455 E N 3.515 123.508 120.200 -0.345 0.000 2.264 455 E HA 0.328 4.676 4.350 -0.003 0.000 0.260 455 E C 0.219 176.631 176.600 -0.314 0.000 0.961 455 E CA -0.319 55.943 56.400 -0.229 0.000 0.834 455 E CB 1.839 31.451 29.700 -0.146 0.000 1.230 455 E HN 0.491 nan 8.360 nan 0.000 0.412 456 V N -0.794 119.020 119.914 -0.166 0.000 3.219 456 V HA 0.189 4.308 4.120 -0.003 0.000 0.240 456 V C 0.169 176.204 176.094 -0.098 0.000 1.222 456 V CA 0.330 62.546 62.300 -0.140 0.000 1.181 456 V CB 0.886 32.670 31.823 -0.065 0.000 0.941 456 V HN 0.298 nan 8.190 nan 0.000 0.471 457 V N 1.980 121.855 119.914 -0.065 0.000 2.612 457 V HA 0.732 4.850 4.120 -0.003 0.000 0.301 457 V C -0.003 176.073 176.094 -0.031 0.000 1.046 457 V CA -0.412 61.865 62.300 -0.039 0.000 0.946 457 V CB 1.330 33.142 31.823 -0.018 0.000 1.003 457 V HN 0.701 nan 8.190 nan 0.000 0.459 458 R N 0.000 120.494 120.500 -0.009 0.000 2.786 458 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 458 R CA 0.000 56.123 56.100 0.039 0.000 0.921 458 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 458 R HN 0.000 nan 8.270 nan 0.000 0.535