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 1ef0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFAKGTNVLM ADGSIECIEN IEVGNKVMGK DGRPREVIKL PRGRETMYSV DATA SEQUENCE VQKSQHRAHK SDSSREVPEL LKFTCNATHE LVVRTPRSVR XXXXXXXXXX DATA SEQUENCE XXXVITFEMG QKKAPDGRIV ELVKEVSKSY PISEGPERAN ELVESYRKAS DATA SEQUENCE NKAYFEWTIE ARDLSLLGSH VRKATYQTYA PILYENDHFF DYMQKSKXXX DATA SEQUENCE TIEGPKVLAY LLGLWIGDGL SDRATFSVDS RDTSLMERVT EYAEKLNLCA DATA SEQUENCE EYKDRKEPQV AKTVNLYSXX XXXXXXXXXX XXENPLWDAI VGLGFLKDGV DATA SEQUENCE KNIPSFLSTD NIGTRETFLA GLIDSDGYVT DEHGIKATIK TIHTSVRDGL DATA SEQUENCE VSLARSLGLV VSVNAEPAKV DXXGTKHKIS YAIYMSGGDV LLNVLSKCAG DATA SEQUENCE SKKFRPAPAA AFARECRGFY FELQELKEDD YYGITLSDDS DHQFLLANQV DATA SEQUENCE VVHACXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.244 177.584 -0.567 0.000 1.274 1 A CA 0.000 51.854 52.037 -0.306 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 2 F N -0.163 119.860 119.950 0.121 0.000 2.594 2 F HA 0.792 5.319 4.527 -0.001 0.000 0.335 2 F C 0.963 176.917 175.800 0.257 0.000 1.058 2 F CA -0.123 57.957 58.000 0.134 0.000 0.981 2 F CB 1.514 40.572 39.000 0.096 0.000 1.289 2 F HN 0.912 nan 8.300 nan 0.000 0.490 3 A N 0.787 123.856 122.820 0.416 0.000 2.366 3 A HA 0.299 4.619 4.320 -0.001 0.000 0.249 3 A C 0.077 177.853 177.584 0.321 0.000 1.084 3 A CA -0.558 51.685 52.037 0.343 0.000 0.794 3 A CB 0.121 19.260 19.000 0.232 0.000 1.034 3 A HN 0.773 nan 8.150 nan 0.000 0.491 4 K N -0.024 120.544 120.400 0.280 0.000 2.448 4 K HA 0.350 4.669 4.320 -0.001 0.000 0.278 4 K C 1.104 177.694 176.600 -0.017 0.000 1.009 4 K CA 1.022 57.300 56.287 -0.014 0.000 0.995 4 K CB -0.035 32.468 32.500 0.004 0.000 0.917 4 K HN 1.601 nan 8.250 nan 0.000 0.481 5 G N 2.268 111.010 108.800 -0.096 0.000 2.213 5 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.236 5 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.236 5 G C 0.045 174.927 174.900 -0.030 0.000 0.991 5 G CA 0.239 45.306 45.100 -0.056 0.000 0.629 5 G HN 0.668 nan 8.290 nan 0.000 0.517 6 T N 2.984 117.539 114.554 0.001 0.000 2.765 6 T HA 0.285 4.635 4.350 -0.001 0.000 0.284 6 T C 0.425 175.073 174.700 -0.085 0.000 0.946 6 T CA 0.057 62.151 62.100 -0.010 0.000 1.185 6 T CB 0.285 69.161 68.868 0.013 0.000 0.887 6 T HN 0.351 nan 8.240 nan 0.000 0.532 7 N N 3.044 121.697 118.700 -0.079 0.000 2.470 7 N HA 0.238 4.978 4.740 -0.001 0.000 0.268 7 N C -0.362 175.079 175.510 -0.115 0.000 1.136 7 N CA -0.180 52.817 53.050 -0.089 0.000 0.961 7 N CB 1.140 39.585 38.487 -0.069 0.000 1.067 7 N HN 0.275 nan 8.380 nan 0.000 0.468 8 V N 2.827 122.682 119.914 -0.099 0.000 2.581 8 V HA 0.328 4.448 4.120 -0.001 0.000 0.303 8 V C 0.523 176.589 176.094 -0.047 0.000 1.041 8 V CA -0.919 61.342 62.300 -0.065 0.000 0.907 8 V CB 2.277 34.068 31.823 -0.053 0.000 0.994 8 V HN 0.469 nan 8.190 nan 0.000 0.442 9 L N 5.402 126.614 121.223 -0.019 0.000 2.313 9 L HA 0.383 4.723 4.340 -0.001 0.000 0.282 9 L C -0.212 176.633 176.870 -0.043 0.000 1.092 9 L CA -0.306 54.514 54.840 -0.034 0.000 0.831 9 L CB 1.088 43.133 42.059 -0.024 0.000 1.159 9 L HN 0.581 nan 8.230 nan 0.000 0.442 10 M N 2.937 122.487 119.600 -0.082 0.000 2.283 10 M HA 0.216 4.695 4.480 -0.001 0.000 0.314 10 M C 1.266 177.460 176.300 -0.175 0.000 1.153 10 M CA -0.224 55.009 55.300 -0.112 0.000 1.084 10 M CB 0.712 33.248 32.600 -0.107 0.000 1.468 10 M HN 0.667 nan 8.290 nan 0.000 0.474 11 A N 1.158 123.865 122.820 -0.187 0.000 2.032 11 A HA -0.181 4.138 4.320 -0.001 0.000 0.221 11 A C 1.216 178.478 177.584 -0.536 0.000 1.165 11 A CA 2.178 54.051 52.037 -0.274 0.000 0.645 11 A CB -0.853 18.046 19.000 -0.169 0.000 0.807 11 A HN 0.872 nan 8.150 nan 0.000 0.453 12 D N -2.636 117.528 120.400 -0.393 0.000 2.328 12 D HA 0.291 4.930 4.640 -0.001 0.000 0.221 12 D C 1.125 177.232 176.300 -0.320 0.000 1.072 12 D CA 0.887 54.650 54.000 -0.394 0.000 0.850 12 D CB -0.459 40.281 40.800 -0.101 0.000 0.922 12 D HN 0.793 nan 8.370 nan 0.000 0.516 13 G N 0.498 109.086 108.800 -0.353 0.000 2.195 13 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.246 13 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.246 13 G C 0.475 175.356 174.900 -0.033 0.000 0.984 13 G CA 0.429 45.469 45.100 -0.100 0.000 0.633 13 G HN 0.775 nan 8.290 nan 0.000 0.525 14 S N 0.278 115.944 115.700 -0.057 0.000 2.624 14 S HA 0.773 5.243 4.470 -0.001 0.000 0.263 14 S C 0.269 174.837 174.600 -0.053 0.000 1.287 14 S CA -0.586 57.590 58.200 -0.041 0.000 0.990 14 S CB 1.619 64.792 63.200 -0.045 0.000 0.950 14 S HN 0.486 nan 8.310 nan 0.000 0.561 15 I N 1.008 121.549 120.570 -0.048 0.000 2.562 15 I HA 0.661 4.831 4.170 -0.001 0.000 0.301 15 I C -0.129 175.953 176.117 -0.059 0.000 1.003 15 I CA -0.500 60.767 61.300 -0.054 0.000 1.127 15 I CB 1.487 39.457 38.000 -0.051 0.000 1.304 15 I HN 0.820 nan 8.210 nan 0.000 0.446 16 E N 2.509 122.669 120.200 -0.067 0.000 2.343 16 E HA 0.397 4.746 4.350 -0.001 0.000 0.278 16 E C -1.564 174.987 176.600 -0.081 0.000 0.910 16 E CA -0.328 56.029 56.400 -0.072 0.000 0.757 16 E CB 1.727 31.382 29.700 -0.075 0.000 1.218 16 E HN 0.607 nan 8.360 nan 0.000 0.435 17 C N 4.147 123.396 119.300 -0.084 0.000 2.644 17 C HA 0.143 4.603 4.460 -0.001 0.000 0.417 17 C C 2.257 177.180 174.990 -0.112 0.000 1.304 17 C CA -0.293 58.665 59.018 -0.099 0.000 2.035 17 C CB -0.410 27.266 27.740 -0.106 0.000 2.673 17 C HN 0.908 nan 8.230 nan 0.000 0.602 18 I N 2.548 123.050 120.570 -0.114 0.000 2.315 18 I HA -0.177 3.993 4.170 -0.001 0.000 0.251 18 I C 1.973 178.028 176.117 -0.103 0.000 1.125 18 I CA 1.879 63.129 61.300 -0.083 0.000 1.392 18 I CB -0.179 37.820 38.000 -0.001 0.000 1.065 18 I HN 0.776 nan 8.210 nan 0.000 0.424 19 E N 0.038 120.082 120.200 -0.259 0.000 2.274 19 E HA -0.096 4.254 4.350 -0.001 0.000 0.194 19 E C 1.621 178.145 176.600 -0.127 0.000 0.996 19 E CA 0.863 57.076 56.400 -0.312 0.000 0.840 19 E CB -0.446 28.913 29.700 -0.569 0.000 0.772 19 E HN 0.477 nan 8.360 nan 0.000 0.491 20 N N 0.569 119.201 118.700 -0.113 0.000 2.412 20 N HA 0.054 4.793 4.740 -0.001 0.000 0.184 20 N C 0.341 175.815 175.510 -0.060 0.000 1.101 20 N CA 0.010 53.015 53.050 -0.075 0.000 0.881 20 N CB 0.077 38.519 38.487 -0.076 0.000 0.969 20 N HN 0.286 nan 8.380 nan 0.000 0.459 21 I N 0.492 121.025 120.570 -0.062 0.000 2.529 21 I HA 0.151 4.321 4.170 -0.001 0.000 0.284 21 I C 0.055 176.146 176.117 -0.044 0.000 1.082 21 I CA -0.164 61.098 61.300 -0.064 0.000 1.406 21 I CB 0.745 38.691 38.000 -0.091 0.000 1.405 21 I HN -0.179 nan 8.210 nan 0.000 0.548 22 E N 5.014 125.186 120.200 -0.046 0.000 2.299 22 E HA 0.417 4.766 4.350 -0.001 0.000 0.260 22 E C -0.937 175.639 176.600 -0.040 0.000 0.944 22 E CA -0.949 55.431 56.400 -0.033 0.000 0.815 22 E CB 1.871 31.555 29.700 -0.028 0.000 1.252 22 E HN 0.499 nan 8.360 nan 0.000 0.418 23 V N 0.969 120.865 119.914 -0.030 0.000 2.655 23 V HA 0.293 4.413 4.120 -0.001 0.000 0.300 23 V C 1.421 177.494 176.094 -0.036 0.000 1.044 23 V CA 1.823 64.103 62.300 -0.034 0.000 1.095 23 V CB 0.408 32.217 31.823 -0.023 0.000 0.952 23 V HN 1.009 nan 8.190 nan 0.000 0.485 24 G N 3.776 112.550 108.800 -0.043 0.000 2.254 24 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.225 24 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.225 24 G C 0.255 175.126 174.900 -0.048 0.000 1.003 24 G CA 0.175 45.251 45.100 -0.039 0.000 0.622 24 G HN 0.651 nan 8.290 nan 0.000 0.507 25 N N 0.604 119.268 118.700 -0.059 0.000 2.371 25 N HA 0.451 5.191 4.740 -0.001 0.000 0.243 25 N C -0.249 175.210 175.510 -0.085 0.000 1.287 25 N CA 0.396 53.403 53.050 -0.071 0.000 0.911 25 N CB 0.268 38.706 38.487 -0.081 0.000 1.142 25 N HN 0.242 nan 8.380 nan 0.000 0.451 26 K N 1.112 121.459 120.400 -0.090 0.000 2.502 26 K HA 0.302 4.622 4.320 -0.001 0.000 0.254 26 K C -0.869 175.661 176.600 -0.116 0.000 0.947 26 K CA -0.639 55.591 56.287 -0.096 0.000 0.834 26 K CB 1.762 34.218 32.500 -0.074 0.000 1.112 26 K HN 0.296 nan 8.250 nan 0.000 0.427 27 V N -0.311 119.521 119.914 -0.137 0.000 2.973 27 V HA 0.479 4.598 4.120 -0.001 0.000 0.314 27 V C 0.307 176.368 176.094 -0.055 0.000 1.066 27 V CA -1.119 61.106 62.300 -0.124 0.000 1.021 27 V CB 1.182 32.859 31.823 -0.242 0.000 1.076 27 V HN 0.660 nan 8.190 nan 0.000 0.462 28 M N 2.759 122.352 119.600 -0.011 0.000 2.200 28 M HA 0.382 4.861 4.480 -0.001 0.000 0.355 28 M C 0.547 176.899 176.300 0.086 0.000 1.283 28 M CA 0.539 55.839 55.300 -0.000 0.000 1.124 28 M CB 0.611 33.193 32.600 -0.030 0.000 1.625 28 M HN 1.104 nan 8.290 nan 0.000 0.463 29 G N 2.962 111.802 108.800 0.067 0.000 2.425 29 G HA2 0.317 4.277 3.960 -0.001 0.000 0.302 29 G HA3 0.317 4.277 3.960 -0.001 0.000 0.302 29 G C 0.791 175.736 174.900 0.075 0.000 1.159 29 G CA -0.621 44.535 45.100 0.093 0.000 0.865 29 G HN 0.882 nan 8.290 nan 0.000 0.515 30 K N 0.256 120.698 120.400 0.071 0.000 2.360 30 K HA -0.143 4.177 4.320 -0.001 0.000 0.201 30 K C 1.089 177.728 176.600 0.065 0.000 1.046 30 K CA 1.368 57.692 56.287 0.061 0.000 0.940 30 K CB 0.081 32.611 32.500 0.050 0.000 0.748 30 K HN 0.386 nan 8.250 nan 0.000 0.465 31 D N 0.889 121.328 120.400 0.065 0.000 2.149 31 D HA -0.132 4.507 4.640 -0.001 0.000 0.198 31 D C 1.433 177.778 176.300 0.076 0.000 0.990 31 D CA 2.068 56.106 54.000 0.063 0.000 0.839 31 D CB -0.065 40.770 40.800 0.059 0.000 0.948 31 D HN 0.579 nan 8.370 nan 0.000 0.460 32 G N -0.174 108.680 108.800 0.091 0.000 2.175 32 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.244 32 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.244 32 G C 0.461 175.450 174.900 0.148 0.000 0.982 32 G CA 0.119 45.303 45.100 0.140 0.000 0.641 32 G HN 0.244 nan 8.290 nan 0.000 0.527 33 R N 0.771 121.325 120.500 0.090 0.000 2.674 33 R HA 0.563 4.903 4.340 -0.001 0.000 0.266 33 R C -2.365 173.953 176.300 0.031 0.000 1.016 33 R CA -1.779 54.364 56.100 0.071 0.000 1.062 33 R CB 1.001 31.336 30.300 0.059 0.000 1.142 33 R HN 0.220 nan 8.270 nan 0.000 0.517 34 P HA 0.281 nan 4.420 nan 0.000 0.274 34 P C -0.899 176.399 177.300 -0.002 0.000 1.246 34 P CA -0.388 62.703 63.100 -0.016 0.000 0.795 34 P CB 1.009 32.695 31.700 -0.023 0.000 1.006 35 R N 0.359 120.847 120.500 -0.020 0.000 2.569 35 R HA 0.199 4.539 4.340 -0.001 0.000 0.293 35 R C -0.353 175.912 176.300 -0.058 0.000 1.186 35 R CA -0.508 55.582 56.100 -0.016 0.000 0.956 35 R CB 1.431 31.741 30.300 0.017 0.000 1.196 35 R HN 0.528 nan 8.270 nan 0.000 0.444 36 E N 2.505 122.678 120.200 -0.046 0.000 2.376 36 E HA 0.084 4.434 4.350 -0.001 0.000 0.266 36 E C -0.579 175.972 176.600 -0.082 0.000 1.009 36 E CA -0.211 56.153 56.400 -0.060 0.000 0.902 36 E CB 0.903 30.581 29.700 -0.037 0.000 0.972 36 E HN 0.183 nan 8.360 nan 0.000 0.439 37 V N 7.578 127.431 119.914 -0.102 0.000 2.408 37 V HA 0.051 4.170 4.120 -0.001 0.000 0.267 37 V C 1.125 177.174 176.094 -0.074 0.000 1.047 37 V CA 0.072 62.302 62.300 -0.116 0.000 0.937 37 V CB 0.640 32.382 31.823 -0.135 0.000 0.999 37 V HN 0.697 nan 8.190 nan 0.000 0.472 38 I N 1.782 122.313 120.570 -0.065 0.000 3.708 38 I HA 0.426 4.596 4.170 -0.001 0.000 0.302 38 I C 0.720 176.816 176.117 -0.035 0.000 1.255 38 I CA 0.402 61.676 61.300 -0.044 0.000 1.362 38 I CB 0.272 38.249 38.000 -0.038 0.000 1.100 38 I HN 0.551 nan 8.210 nan 0.000 0.434 39 K N 2.109 122.487 120.400 -0.038 0.000 2.532 39 K HA 0.523 4.843 4.320 -0.001 0.000 0.265 39 K C -1.733 174.862 176.600 -0.007 0.000 0.948 39 K CA -0.810 55.465 56.287 -0.019 0.000 0.842 39 K CB 2.223 34.714 32.500 -0.015 0.000 1.392 39 K HN 0.185 nan 8.250 nan 0.000 0.436 40 L N 0.605 121.837 121.223 0.015 0.000 2.445 40 L HA 0.541 4.880 4.340 -0.001 0.000 0.252 40 L C -2.680 174.232 176.870 0.070 0.000 1.105 40 L CA -1.979 52.889 54.840 0.048 0.000 0.943 40 L CB 0.570 42.660 42.059 0.051 0.000 1.277 40 L HN 0.350 nan 8.230 nan 0.000 0.465 41 P HA 0.327 nan 4.420 nan 0.000 0.264 41 P C -0.273 177.118 177.300 0.152 0.000 1.193 41 P CA 0.130 63.304 63.100 0.123 0.000 0.763 41 P CB 0.724 32.512 31.700 0.147 0.000 0.810 42 R N 1.442 121.957 120.500 0.025 0.000 2.930 42 R HA 0.908 5.248 4.340 -0.001 0.000 0.257 42 R C 0.203 176.165 176.300 -0.564 0.000 1.107 42 R CA -0.249 55.694 56.100 -0.261 0.000 0.999 42 R CB 1.833 31.988 30.300 -0.243 0.000 1.209 42 R HN 0.702 nan 8.270 nan 0.000 0.486 43 G N 0.007 108.180 108.800 -1.045 0.000 2.350 43 G HA2 0.156 4.116 3.960 -0.001 0.000 0.282 43 G HA3 0.156 4.116 3.960 -0.001 0.000 0.282 43 G C -1.678 172.577 174.900 -1.074 0.000 1.314 43 G CA -1.017 43.517 45.100 -0.943 0.000 0.915 43 G HN 0.395 nan 8.290 nan 0.000 0.499 44 R N -0.063 120.166 120.500 -0.452 0.000 2.686 44 R HA 0.761 5.100 4.340 -0.001 0.000 0.286 44 R C -0.994 175.410 176.300 0.175 0.000 0.969 44 R CA -0.745 55.277 56.100 -0.130 0.000 0.898 44 R CB 2.317 32.566 30.300 -0.085 0.000 1.183 44 R HN 0.746 nan 8.270 nan 0.000 0.456 45 E N 0.460 120.814 120.200 0.257 0.000 2.396 45 E HA 0.156 4.505 4.350 -0.001 0.000 0.280 45 E C -1.411 175.269 176.600 0.133 0.000 1.065 45 E CA -0.482 56.044 56.400 0.211 0.000 0.831 45 E CB 1.596 31.441 29.700 0.241 0.000 1.272 45 E HN 0.402 nan 8.360 nan 0.000 0.443 46 T N 3.176 117.778 114.554 0.080 0.000 2.934 46 T HA 0.210 4.559 4.350 -0.001 0.000 0.306 46 T C 0.001 174.717 174.700 0.026 0.000 1.042 46 T CA 0.145 62.249 62.100 0.008 0.000 1.145 46 T CB 0.008 68.856 68.868 -0.032 0.000 0.982 46 T HN 0.269 nan 8.240 nan 0.000 0.544 47 M N 2.569 122.144 119.600 -0.043 0.000 2.472 47 M HA 0.456 4.935 4.480 -0.001 0.000 0.331 47 M C -0.925 175.312 176.300 -0.105 0.000 1.170 47 M CA -0.879 54.433 55.300 0.020 0.000 1.009 47 M CB 1.360 33.992 32.600 0.052 0.000 1.672 47 M HN 0.560 nan 8.290 nan 0.000 0.453 48 Y N -0.129 120.176 120.300 0.008 0.000 2.446 48 Y HA 0.468 5.018 4.550 -0.000 0.000 0.345 48 Y C 0.435 176.313 175.900 -0.036 0.000 0.984 48 Y CA -0.693 57.404 58.100 -0.005 0.000 1.058 48 Y CB 1.972 40.430 38.460 -0.003 0.000 1.220 48 Y HN 0.688 nan 8.280 nan 0.000 0.455 49 S N 1.668 117.427 115.700 0.099 0.000 2.489 49 S HA 0.801 5.271 4.470 -0.001 0.000 0.291 49 S C -1.064 173.507 174.600 -0.049 0.000 1.151 49 S CA -0.680 57.521 58.200 0.001 0.000 1.082 49 S CB 1.201 64.410 63.200 0.014 0.000 1.019 49 S HN 0.354 nan 8.310 nan 0.000 0.492 50 V N 3.408 123.170 119.914 -0.253 0.000 2.448 50 V HA 0.772 4.891 4.120 -0.001 0.000 0.295 50 V C -0.445 175.584 176.094 -0.108 0.000 1.025 50 V CA -0.659 61.472 62.300 -0.280 0.000 0.859 50 V CB 1.400 32.676 31.823 -0.912 0.000 0.988 50 V HN 0.860 nan 8.190 nan 0.000 0.431 51 V N 4.914 124.896 119.914 0.114 0.000 2.851 51 V HA 0.454 4.573 4.120 -0.001 0.000 0.307 51 V C -0.304 175.985 176.094 0.326 0.000 1.129 51 V CA -0.524 61.882 62.300 0.176 0.000 0.932 51 V CB 2.066 33.958 31.823 0.116 0.000 1.024 51 V HN 1.036 nan 8.190 nan 0.000 0.426 52 Q N 4.587 124.606 119.800 0.364 0.000 2.300 52 Q HA 0.116 4.456 4.340 -0.001 0.000 0.280 52 Q C -0.069 176.104 176.000 0.289 0.000 1.033 52 Q CA 0.208 56.298 55.803 0.479 0.000 0.903 52 Q CB 0.532 29.470 28.738 0.334 0.000 1.195 52 Q HN 0.661 nan 8.270 nan 0.000 0.386 53 K N 2.944 123.518 120.400 0.290 0.000 2.307 53 K HA 0.044 4.363 4.320 -0.001 0.000 0.285 53 K C -0.873 175.792 176.600 0.110 0.000 1.073 53 K CA 0.142 56.529 56.287 0.168 0.000 0.996 53 K CB 0.088 32.677 32.500 0.148 0.000 0.994 53 K HN 0.702 nan 8.250 nan 0.000 0.452 54 S N 1.452 117.178 115.700 0.044 0.000 2.720 54 S HA 0.134 4.604 4.470 -0.001 0.000 0.287 54 S C 0.378 174.919 174.600 -0.098 0.000 1.168 54 S CA -0.912 57.242 58.200 -0.075 0.000 0.832 54 S CB 1.348 64.441 63.200 -0.178 0.000 1.166 54 S HN 0.560 nan 8.310 nan 0.000 0.493 55 Q N 0.172 119.842 119.800 -0.217 0.000 2.403 55 Q HA 0.144 4.484 4.340 -0.001 0.000 0.203 55 Q C 0.126 176.146 176.000 0.034 0.000 0.932 55 Q CA 0.443 56.196 55.803 -0.083 0.000 0.945 55 Q CB -0.599 28.104 28.738 -0.059 0.000 1.045 55 Q HN 0.870 nan 8.270 nan 0.000 0.511 56 H N 1.405 120.512 119.070 0.061 0.000 3.128 56 H HA 0.424 4.980 4.556 -0.001 0.000 0.154 56 H C -0.289 175.074 175.328 0.058 0.000 1.515 56 H CA -0.746 55.339 56.048 0.061 0.000 1.628 56 H CB 0.385 30.182 29.762 0.058 0.000 1.253 56 H HN -0.063 nan 8.280 nan 0.000 0.829 57 R N -0.620 120.015 120.500 0.225 0.000 2.093 57 R HA -0.082 4.258 4.340 -0.001 0.000 0.372 57 R C -0.844 175.518 176.300 0.102 0.000 1.105 57 R CA 0.292 56.469 56.100 0.128 0.000 0.794 57 R CB -1.663 28.698 30.300 0.102 0.000 2.512 57 R HN 0.755 nan 8.270 nan 0.000 0.483 58 A N 1.571 124.446 122.820 0.091 0.000 2.261 58 A HA 0.000 4.320 4.320 -0.001 0.000 0.143 58 A C -0.154 177.479 177.584 0.082 0.000 1.427 58 A CA 0.230 52.317 52.037 0.082 0.000 2.118 58 A CB -0.341 18.716 19.000 0.095 0.000 2.116 58 A HN 0.755 nan 8.150 nan 0.000 1.034 59 H N 2.020 121.095 119.070 0.008 0.000 3.299 59 H HA 0.241 4.797 4.556 -0.001 0.000 0.225 59 H C 0.472 175.797 175.328 -0.005 0.000 0.834 59 H CA 1.707 57.751 56.048 -0.006 0.000 1.370 59 H CB -0.056 29.687 29.762 -0.031 0.000 1.526 59 H HN 0.456 nan 8.280 nan 0.000 0.504 60 K N 2.155 122.398 120.400 -0.261 0.000 2.590 60 K HA 0.069 4.388 4.320 -0.001 0.000 0.218 60 K C 0.345 176.831 176.600 -0.190 0.000 1.536 60 K CA 0.674 56.796 56.287 -0.274 0.000 1.013 60 K CB 0.836 33.267 32.500 -0.116 0.000 1.265 60 K HN 0.545 nan 8.250 nan 0.000 0.603 61 S N -0.366 115.276 115.700 -0.097 0.000 2.857 61 S HA 0.147 4.617 4.470 -0.001 0.000 0.238 61 S C -0.389 174.226 174.600 0.026 0.000 0.875 61 S CA -0.621 57.559 58.200 -0.033 0.000 1.368 61 S CB 0.237 63.424 63.200 -0.021 0.000 1.238 61 S HN -0.029 nan 8.310 nan 0.000 0.635 62 D N 2.565 123.011 120.400 0.078 0.000 2.443 62 D HA 0.493 5.133 4.640 -0.001 0.000 0.249 62 D C 0.609 176.998 176.300 0.148 0.000 1.218 62 D CA -0.169 53.894 54.000 0.105 0.000 1.108 62 D CB -0.028 40.835 40.800 0.105 0.000 1.197 62 D HN 0.387 nan 8.370 nan 0.000 0.600 63 S N -0.827 114.940 115.700 0.113 0.000 2.686 63 S HA 0.299 4.769 4.470 -0.001 0.000 0.270 63 S C 0.772 175.357 174.600 -0.025 0.000 1.194 63 S CA -0.582 57.653 58.200 0.058 0.000 0.990 63 S CB 1.161 64.380 63.200 0.032 0.000 1.029 63 S HN 0.280 nan 8.310 nan 0.000 0.560 64 S N 0.038 115.639 115.700 -0.165 0.000 2.556 64 S HA 0.126 4.596 4.470 -0.001 0.000 0.216 64 S C 1.766 176.195 174.600 -0.285 0.000 0.970 64 S CA -0.485 57.438 58.200 -0.461 0.000 0.912 64 S CB -0.162 62.823 63.200 -0.359 0.000 0.790 64 S HN 0.551 nan 8.310 nan 0.000 0.504 65 R N 1.586 122.038 120.500 -0.080 0.000 2.103 65 R HA -0.032 4.307 4.340 -0.001 0.000 0.242 65 R C 0.422 176.768 176.300 0.077 0.000 1.142 65 R CA 0.928 57.071 56.100 0.070 0.000 0.960 65 R CB -0.315 30.035 30.300 0.084 0.000 0.858 65 R HN 0.255 nan 8.270 nan 0.000 0.439 66 E N 1.255 121.454 120.200 -0.001 0.000 2.299 66 E HA 0.060 4.409 4.350 -0.001 0.000 0.272 66 E C -0.875 175.684 176.600 -0.069 0.000 1.043 66 E CA -0.039 56.373 56.400 0.020 0.000 0.895 66 E CB 0.940 30.677 29.700 0.061 0.000 1.011 66 E HN -0.109 nan 8.360 nan 0.000 0.432 67 V N 8.444 128.299 119.914 -0.099 0.000 2.458 67 V HA 0.067 4.187 4.120 -0.001 0.000 0.287 67 V C -1.665 174.290 176.094 -0.231 0.000 1.009 67 V CA -0.774 61.350 62.300 -0.293 0.000 1.091 67 V CB 0.023 31.516 31.823 -0.550 0.000 0.960 67 V HN 0.695 nan 8.190 nan 0.000 0.476 68 P HA 0.294 nan 4.420 nan 0.000 0.278 68 P C -0.848 176.462 177.300 0.016 0.000 1.258 68 P CA -0.589 62.532 63.100 0.034 0.000 0.811 68 P CB 1.344 33.147 31.700 0.172 0.000 1.063 69 E N 1.086 121.337 120.200 0.086 0.000 2.073 69 E HA 0.211 4.561 4.350 -0.001 0.000 0.269 69 E C 0.412 177.033 176.600 0.034 0.000 0.917 69 E CA -0.303 56.166 56.400 0.115 0.000 0.757 69 E CB -0.342 29.448 29.700 0.151 0.000 1.111 69 E HN 0.285 nan 8.360 nan 0.000 0.410 70 L N 3.553 124.767 121.223 -0.014 0.000 2.240 70 L HA 0.104 4.444 4.340 -0.001 0.000 0.211 70 L C 0.764 177.577 176.870 -0.095 0.000 1.106 70 L CA 0.305 55.110 54.840 -0.060 0.000 0.793 70 L CB -0.176 41.825 42.059 -0.096 0.000 0.927 70 L HN 0.479 nan 8.230 nan 0.000 0.446 71 L N 2.710 123.841 121.223 -0.154 0.000 2.462 71 L HA 0.147 4.487 4.340 -0.001 0.000 0.283 71 L C 0.023 176.864 176.870 -0.048 0.000 1.166 71 L CA 0.283 54.958 54.840 -0.274 0.000 0.964 71 L CB -0.460 41.191 42.059 -0.679 0.000 1.294 71 L HN 0.269 nan 8.230 nan 0.000 0.449 72 K N 3.308 123.757 120.400 0.082 0.000 2.658 72 K HA 0.755 5.074 4.320 -0.001 0.000 0.293 72 K C -1.189 175.593 176.600 0.303 0.000 1.026 72 K CA -0.973 55.400 56.287 0.142 0.000 0.871 72 K CB 2.028 34.569 32.500 0.068 0.000 1.524 72 K HN 0.193 nan 8.250 nan 0.000 0.400 73 F N -2.790 117.215 119.950 0.093 0.000 2.843 73 F HA 0.412 4.938 4.527 -0.001 0.000 0.323 73 F C -1.978 173.901 175.800 0.131 0.000 1.142 73 F CA -0.807 57.255 58.000 0.104 0.000 0.925 73 F CB 1.322 40.396 39.000 0.122 0.000 1.277 73 F HN 0.443 nan 8.300 nan 0.000 0.446 74 T N 2.133 116.862 114.554 0.292 0.000 2.797 74 T HA 0.680 5.029 4.350 -0.001 0.000 0.279 74 T C -0.565 174.309 174.700 0.289 0.000 0.991 74 T CA -0.361 61.843 62.100 0.174 0.000 0.979 74 T CB 1.021 69.975 68.868 0.142 0.000 0.943 74 T HN 1.095 nan 8.240 nan 0.000 0.444 75 C N 2.605 121.994 119.300 0.149 0.000 3.154 75 C HA 0.873 5.333 4.460 -0.001 0.000 0.312 75 C C -0.086 174.925 174.990 0.035 0.000 1.349 75 C CA -1.443 57.561 59.018 -0.023 0.000 1.518 75 C CB 0.927 28.536 27.740 -0.218 0.000 1.934 75 C HN 0.881 nan 8.230 nan 0.000 0.462 76 N N 0.982 119.638 118.700 -0.073 0.000 2.445 76 N HA 0.403 5.142 4.740 -0.001 0.000 0.264 76 N C 0.961 176.520 175.510 0.082 0.000 1.227 76 N CA 0.040 53.076 53.050 -0.023 0.000 0.963 76 N CB 0.725 39.020 38.487 -0.321 0.000 1.188 76 N HN 1.133 nan 8.380 nan 0.000 0.491 77 A N 0.303 123.238 122.820 0.191 0.000 1.986 77 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 77 A C 1.852 179.429 177.584 -0.012 0.000 1.171 77 A CA 2.529 54.697 52.037 0.218 0.000 0.640 77 A CB -1.450 17.738 19.000 0.314 0.000 0.811 77 A HN 0.927 nan 8.150 nan 0.000 0.451 78 T N -3.821 110.708 114.554 -0.041 0.000 3.081 78 T HA 0.069 4.419 4.350 -0.001 0.000 0.250 78 T C 0.743 175.395 174.700 -0.081 0.000 1.100 78 T CA 0.193 62.251 62.100 -0.070 0.000 1.038 78 T CB -0.551 68.275 68.868 -0.071 0.000 0.962 78 T HN 0.580 nan 8.240 nan 0.000 0.516 79 H N 2.163 121.131 119.070 -0.170 0.000 3.001 79 H HA 0.120 4.675 4.556 -0.001 0.000 0.334 79 H C -0.599 174.663 175.328 -0.110 0.000 1.034 79 H CA 0.574 56.520 56.048 -0.171 0.000 1.420 79 H CB 0.458 30.058 29.762 -0.270 0.000 1.405 79 H HN 0.446 nan 8.280 nan 0.000 0.593 80 E N 5.704 125.498 120.200 -0.678 0.000 2.194 80 E HA 0.175 4.525 4.350 -0.001 0.000 0.284 80 E C -0.155 176.106 176.600 -0.565 0.000 1.035 80 E CA -0.502 55.600 56.400 -0.496 0.000 0.836 80 E CB 1.169 30.643 29.700 -0.376 0.000 1.070 80 E HN 0.440 nan 8.360 nan 0.000 0.401 81 L N 3.496 124.524 121.223 -0.326 0.000 2.331 81 L HA 0.188 4.528 4.340 -0.001 0.000 0.278 81 L C -0.172 176.503 176.870 -0.325 0.000 1.106 81 L CA -0.771 53.943 54.840 -0.210 0.000 0.824 81 L CB 0.864 42.803 42.059 -0.199 0.000 1.142 81 L HN 0.277 nan 8.230 nan 0.000 0.443 82 V N 5.084 124.851 119.914 -0.245 0.000 2.387 82 V HA 0.178 4.297 4.120 -0.001 0.000 0.260 82 V C 0.388 176.271 176.094 -0.351 0.000 1.054 82 V CA -0.324 61.814 62.300 -0.271 0.000 0.967 82 V CB 0.844 32.581 31.823 -0.142 0.000 1.036 82 V HN 0.572 nan 8.190 nan 0.000 0.481 83 V N 3.407 123.019 119.914 -0.504 0.000 3.113 83 V HA 0.802 4.921 4.120 -0.001 0.000 0.316 83 V C -0.458 175.359 176.094 -0.461 0.000 1.125 83 V CA -1.183 60.777 62.300 -0.567 0.000 1.026 83 V CB 2.437 33.790 31.823 -0.782 0.000 1.080 83 V HN 0.739 nan 8.190 nan 0.000 0.444 84 R N 0.107 120.308 120.500 -0.497 0.000 2.651 84 R HA 0.774 5.114 4.340 -0.001 0.000 0.278 84 R C -1.361 174.797 176.300 -0.237 0.000 1.010 84 R CA -0.526 55.365 56.100 -0.349 0.000 0.896 84 R CB 2.669 32.481 30.300 -0.812 0.000 1.211 84 R HN 0.944 nan 8.270 nan 0.000 0.456 85 T N 3.554 118.328 114.554 0.367 0.000 2.921 85 T HA 0.395 4.744 4.350 -0.001 0.000 0.297 85 T C -2.668 172.373 174.700 0.569 0.000 1.013 85 T CA -1.423 60.987 62.100 0.518 0.000 0.990 85 T CB 2.177 71.428 68.868 0.639 0.000 1.023 85 T HN 0.355 nan 8.240 nan 0.000 0.447 86 P HA 0.243 nan 4.420 nan 0.000 0.272 86 P C -0.459 177.026 177.300 0.309 0.000 1.223 86 P CA -0.540 62.788 63.100 0.380 0.000 0.784 86 P CB 1.021 32.895 31.700 0.290 0.000 0.923 87 R N 0.653 121.201 120.500 0.079 0.000 2.490 87 R HA 0.521 4.861 4.340 -0.001 0.000 0.278 87 R C 0.317 176.688 176.300 0.117 0.000 1.069 87 R CA -0.058 56.077 56.100 0.058 0.000 1.080 87 R CB 0.588 30.742 30.300 -0.244 0.000 1.030 87 R HN 0.499 nan 8.270 nan 0.000 0.491 88 S N 1.063 116.858 115.700 0.159 0.000 2.533 88 S HA 0.447 4.917 4.470 -0.001 0.000 0.271 88 S C -1.850 172.587 174.600 -0.271 0.000 1.143 88 S CA -0.729 57.377 58.200 -0.155 0.000 0.891 88 S CB 1.767 64.569 63.200 -0.664 0.000 1.105 88 S HN 0.303 nan 8.310 nan 0.000 0.468 89 V N 5.498 125.264 119.914 -0.246 0.000 2.711 89 V HA 0.798 4.918 4.120 -0.001 0.000 0.304 89 V C -0.703 175.290 176.094 -0.168 0.000 1.097 89 V CA -0.393 61.701 62.300 -0.343 0.000 0.906 89 V CB 1.685 33.235 31.823 -0.454 0.000 1.015 89 V HN 1.045 nan 8.190 nan 0.000 0.427 105 I N 6.634 127.194 120.570 -0.017 0.000 2.385 105 I HA 0.751 4.921 4.170 -0.001 0.000 0.294 105 I C 0.495 176.586 176.117 -0.043 0.000 0.988 105 I CA 0.100 61.406 61.300 0.009 0.000 1.265 105 I CB 2.067 40.105 38.000 0.063 0.000 1.388 105 I HN 0.860 nan 8.210 nan 0.000 0.480 106 T N 1.859 116.417 114.554 0.007 0.000 2.864 106 T HA 0.558 4.908 4.350 -0.001 0.000 0.299 106 T C -0.911 173.982 174.700 0.323 0.000 1.166 106 T CA -0.693 61.377 62.100 -0.049 0.000 1.007 106 T CB 1.727 70.397 68.868 -0.330 0.000 1.219 106 T HN 0.072 nan 8.240 nan 0.000 0.506 107 F N 1.884 121.865 119.950 0.051 0.000 2.427 107 F HA 0.633 5.160 4.527 -0.001 0.000 0.346 107 F C 0.543 176.506 175.800 0.272 0.000 1.120 107 F CA -1.183 56.915 58.000 0.163 0.000 1.033 107 F CB 1.431 40.616 39.000 0.308 0.000 1.126 107 F HN 0.890 nan 8.300 nan 0.000 0.462 108 E N 1.992 122.249 120.200 0.094 0.000 2.408 108 E HA 0.565 4.915 4.350 -0.001 0.000 0.275 108 E C -1.364 174.949 176.600 -0.478 0.000 0.935 108 E CA -1.354 55.017 56.400 -0.048 0.000 0.775 108 E CB 2.059 31.817 29.700 0.098 0.000 1.277 108 E HN 0.327 nan 8.360 nan 0.000 0.455 109 M N 1.733 120.998 119.600 -0.558 0.000 2.219 109 M HA 0.444 4.924 4.480 -0.001 0.000 0.353 109 M C -0.094 176.014 176.300 -0.321 0.000 1.304 109 M CA 0.520 55.474 55.300 -0.578 0.000 1.115 109 M CB 0.808 33.144 32.600 -0.440 0.000 1.664 109 M HN 0.759 nan 8.290 nan 0.000 0.459 110 G N 3.454 112.067 108.800 -0.311 0.000 3.058 110 G HA2 0.675 4.634 3.960 -0.001 0.000 0.282 110 G HA3 0.675 4.634 3.960 -0.001 0.000 0.282 110 G C -1.618 173.190 174.900 -0.154 0.000 1.248 110 G CA -0.616 44.370 45.100 -0.190 0.000 0.822 110 G HN 0.576 nan 8.290 nan 0.000 0.579 111 Q N -0.652 119.083 119.800 -0.109 0.000 2.389 111 Q HA 0.576 4.916 4.340 -0.001 0.000 0.277 111 Q C -1.492 174.468 176.000 -0.067 0.000 1.082 111 Q CA -0.914 54.842 55.803 -0.078 0.000 0.810 111 Q CB 3.029 31.734 28.738 -0.056 0.000 1.374 111 Q HN 0.256 nan 8.270 nan 0.000 0.422 112 K N 1.891 122.261 120.400 -0.051 0.000 2.513 112 K HA 0.253 4.573 4.320 -0.001 0.000 0.251 112 K C -1.451 175.132 176.600 -0.029 0.000 0.939 112 K CA -0.834 55.427 56.287 -0.043 0.000 0.793 112 K CB 1.879 34.352 32.500 -0.046 0.000 1.241 112 K HN 0.451 nan 8.250 nan 0.000 0.431 113 K N 2.509 122.894 120.400 -0.025 0.000 2.351 113 K HA 0.234 4.554 4.320 -0.001 0.000 0.287 113 K C -0.449 176.143 176.600 -0.014 0.000 1.068 113 K CA 0.091 56.367 56.287 -0.018 0.000 0.998 113 K CB 0.041 32.531 32.500 -0.017 0.000 0.968 113 K HN 0.579 nan 8.250 nan 0.000 0.464 114 A N 6.501 129.315 122.820 -0.010 0.000 2.386 114 A HA 0.290 4.610 4.320 -0.001 0.000 0.248 114 A C -1.538 176.044 177.584 -0.003 0.000 1.082 114 A CA -1.284 50.749 52.037 -0.007 0.000 0.789 114 A CB 0.058 19.055 19.000 -0.005 0.000 1.025 114 A HN 0.751 nan 8.150 nan 0.000 0.490 115 P HA -0.219 nan 4.420 nan 0.000 0.214 115 P C 0.867 178.169 177.300 0.004 0.000 1.169 115 P CA 1.729 64.831 63.100 0.003 0.000 0.908 115 P CB -0.054 31.651 31.700 0.009 0.000 0.791 116 D N -1.195 119.209 120.400 0.007 0.000 2.407 116 D HA -0.065 4.575 4.640 -0.001 0.000 0.234 116 D C 1.335 177.637 176.300 0.004 0.000 1.029 116 D CA 1.170 55.174 54.000 0.007 0.000 0.937 116 D CB -1.107 39.700 40.800 0.010 0.000 0.882 116 D HN 0.348 nan 8.370 nan 0.000 0.531 117 G N 0.390 109.191 108.800 0.001 0.000 2.179 117 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.260 117 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.260 117 G C 0.392 175.290 174.900 -0.002 0.000 0.977 117 G CA 0.080 45.179 45.100 -0.001 0.000 0.641 117 G HN 0.492 nan 8.290 nan 0.000 0.533 118 R N -0.103 120.396 120.500 -0.001 0.000 2.543 118 R HA 0.501 4.840 4.340 -0.001 0.000 0.277 118 R C 0.411 176.708 176.300 -0.006 0.000 1.074 118 R CA -0.148 55.950 56.100 -0.003 0.000 1.076 118 R CB 0.558 30.857 30.300 -0.002 0.000 0.993 118 R HN 0.297 nan 8.270 nan 0.000 0.459 119 I N 3.396 123.962 120.570 -0.006 0.000 2.291 119 I HA 0.128 4.297 4.170 -0.001 0.000 0.290 119 I C -0.285 175.827 176.117 -0.009 0.000 1.050 119 I CA -0.441 60.853 61.300 -0.010 0.000 1.245 119 I CB 1.458 39.452 38.000 -0.011 0.000 1.405 119 I HN 0.231 nan 8.210 nan 0.000 0.478 120 V N 7.284 127.192 119.914 -0.010 0.000 2.435 120 V HA 0.339 4.459 4.120 -0.001 0.000 0.290 120 V C 0.109 176.197 176.094 -0.009 0.000 1.030 120 V CA -0.378 61.921 62.300 -0.001 0.000 0.881 120 V CB 1.808 33.636 31.823 0.007 0.000 0.983 120 V HN 0.664 nan 8.190 nan 0.000 0.445 121 E N 5.731 125.931 120.200 -0.000 0.000 2.316 121 E HA 0.477 4.827 4.350 -0.001 0.000 0.275 121 E C -1.012 175.569 176.600 -0.032 0.000 1.029 121 E CA -0.192 56.184 56.400 -0.041 0.000 0.871 121 E CB 1.228 30.909 29.700 -0.032 0.000 1.022 121 E HN 0.580 nan 8.360 nan 0.000 0.418 122 L N -0.570 120.546 121.223 -0.178 0.000 2.622 122 L HA 0.447 4.787 4.340 -0.001 0.000 0.258 122 L C -0.863 175.680 176.870 -0.544 0.000 0.996 122 L CA -1.187 53.509 54.840 -0.241 0.000 0.858 122 L CB 0.489 42.543 42.059 -0.009 0.000 1.449 122 L HN 0.123 nan 8.230 nan 0.000 0.411 123 V N 1.195 120.617 119.914 -0.821 0.000 2.637 123 V HA 0.460 4.579 4.120 -0.001 0.000 0.296 123 V C 0.337 176.126 176.094 -0.508 0.000 1.046 123 V CA -0.069 61.725 62.300 -0.842 0.000 1.066 123 V CB 0.877 32.120 31.823 -0.968 0.000 0.968 123 V HN 0.762 nan 8.190 nan 0.000 0.483 124 K N 2.599 122.726 120.400 -0.455 0.000 2.477 124 K HA 0.436 4.755 4.320 -0.001 0.000 0.255 124 K C -0.782 175.616 176.600 -0.337 0.000 0.952 124 K CA -0.795 55.280 56.287 -0.354 0.000 0.826 124 K CB 2.445 34.805 32.500 -0.233 0.000 1.331 124 K HN 0.780 nan 8.250 nan 0.000 0.437 125 E N 2.407 122.415 120.200 -0.321 0.000 2.167 125 E HA 0.266 4.615 4.350 -0.001 0.000 0.284 125 E C -0.896 175.675 176.600 -0.048 0.000 1.016 125 E CA -0.684 55.627 56.400 -0.150 0.000 0.817 125 E CB 1.013 30.650 29.700 -0.104 0.000 1.080 125 E HN 0.373 nan 8.360 nan 0.000 0.397 126 V N 1.156 121.081 119.914 0.018 0.000 3.074 126 V HA 0.836 4.956 4.120 -0.001 0.000 0.314 126 V C -0.696 175.416 176.094 0.030 0.000 1.117 126 V CA -0.708 61.598 62.300 0.009 0.000 1.014 126 V CB 1.857 33.682 31.823 0.003 0.000 1.057 126 V HN 0.657 nan 8.190 nan 0.000 0.438 127 S N 1.081 116.797 115.700 0.026 0.000 2.572 127 S HA 0.670 5.139 4.470 -0.001 0.000 0.274 127 S C -1.164 173.468 174.600 0.054 0.000 1.150 127 S CA -0.923 57.298 58.200 0.035 0.000 0.944 127 S CB 1.701 64.920 63.200 0.032 0.000 1.071 127 S HN 0.877 nan 8.310 nan 0.000 0.479 128 K N 2.154 122.603 120.400 0.081 0.000 2.425 128 K HA 0.504 4.824 4.320 -0.001 0.000 0.259 128 K C -0.928 175.805 176.600 0.221 0.000 0.978 128 K CA -0.508 55.880 56.287 0.168 0.000 0.883 128 K CB 1.833 34.451 32.500 0.197 0.000 1.110 128 K HN 0.687 nan 8.250 nan 0.000 0.436 129 S N 2.959 118.768 115.700 0.181 0.000 2.422 129 S HA 0.372 4.841 4.470 -0.001 0.000 0.298 129 S C -0.896 173.798 174.600 0.157 0.000 1.118 129 S CA -0.663 57.625 58.200 0.147 0.000 1.083 129 S CB 0.170 63.396 63.200 0.044 0.000 0.971 129 S HN 0.324 nan 8.310 nan 0.000 0.478 130 Y N 1.440 121.738 120.300 -0.002 0.000 2.468 130 Y HA 0.460 5.010 4.550 0.000 0.000 0.342 130 Y C -2.203 173.696 175.900 -0.001 0.000 1.021 130 Y CA -2.408 55.691 58.100 -0.001 0.000 1.079 130 Y CB 0.384 38.844 38.460 -0.000 0.000 1.226 130 Y HN 0.466 nan 8.280 nan 0.000 0.460 131 P HA -0.089 nan 4.420 nan 0.000 0.261 131 P C 0.227 177.566 177.300 0.066 0.000 1.158 131 P CA 0.352 63.484 63.100 0.053 0.000 0.758 131 P CB 0.253 31.974 31.700 0.036 0.000 0.763 132 I N -1.056 119.538 120.570 0.040 0.000 3.393 132 I HA 0.028 4.197 4.170 -0.001 0.000 0.221 132 I C 0.234 176.369 176.117 0.030 0.000 1.310 132 I CA -0.589 60.732 61.300 0.034 0.000 0.936 132 I CB -0.368 37.645 38.000 0.021 0.000 1.610 132 I HN 0.276 nan 8.210 nan 0.000 0.896 133 S N 1.715 117.429 115.700 0.022 0.000 3.386 133 S HA -0.174 4.296 4.470 -0.001 0.000 0.403 133 S C 0.168 174.780 174.600 0.021 0.000 0.893 133 S CA 1.203 59.414 58.200 0.018 0.000 1.336 133 S CB -1.593 61.616 63.200 0.015 0.000 0.925 133 S HN 1.068 nan 8.310 nan 0.000 0.589 134 E N -2.645 117.567 120.200 0.021 0.000 1.614 134 E HA -0.039 4.310 4.350 -0.001 0.000 0.178 134 E C 1.282 177.892 176.600 0.016 0.000 0.742 134 E CA 0.123 56.535 56.400 0.020 0.000 1.147 134 E CB -1.281 28.437 29.700 0.030 0.000 3.484 134 E HN 0.521 nan 8.360 nan 0.000 0.547 135 G N 2.494 111.304 108.800 0.016 0.000 2.606 135 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.221 135 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.221 135 G C -0.734 174.166 174.900 -0.000 0.000 1.152 135 G CA 1.985 47.091 45.100 0.010 0.000 0.765 135 G HN 0.333 nan 8.290 nan 0.000 0.595 136 P HA -0.194 nan 4.420 nan 0.000 0.207 136 P C 1.631 178.923 177.300 -0.012 0.000 0.954 136 P CA 2.194 65.291 63.100 -0.005 0.000 0.990 136 P CB -0.303 31.396 31.700 -0.002 0.000 0.721 137 E N -0.985 119.208 120.200 -0.012 0.000 2.409 137 E HA -0.147 4.202 4.350 -0.001 0.000 0.198 137 E C 1.826 178.402 176.600 -0.040 0.000 1.024 137 E CA 0.683 57.070 56.400 -0.022 0.000 0.861 137 E CB -0.595 29.095 29.700 -0.016 0.000 0.788 137 E HN -0.020 nan 8.360 nan 0.000 0.521 138 R N 1.126 121.606 120.500 -0.033 0.000 1.536 138 R HA 0.052 4.391 4.340 -0.001 0.000 0.105 138 R C 2.027 178.268 176.300 -0.099 0.000 0.562 138 R CA 1.656 57.724 56.100 -0.053 0.000 1.837 138 R CB -1.165 29.133 30.300 -0.004 0.000 0.508 138 R HN 0.332 nan 8.270 nan 0.000 0.728 139 A N 1.322 124.102 122.820 -0.068 0.000 1.897 139 A HA -0.085 4.234 4.320 -0.001 0.000 0.215 139 A C 1.613 179.166 177.584 -0.051 0.000 1.181 139 A CA 1.307 53.300 52.037 -0.073 0.000 0.620 139 A CB -0.553 18.429 19.000 -0.029 0.000 0.821 139 A HN 0.629 nan 8.150 nan 0.000 0.443 140 N N 0.836 119.517 118.700 -0.032 0.000 2.651 140 N HA -0.178 4.562 4.740 -0.001 0.000 0.193 140 N C 1.454 176.951 175.510 -0.021 0.000 1.149 140 N CA 1.362 54.399 53.050 -0.021 0.000 0.933 140 N CB -0.275 38.204 38.487 -0.013 0.000 0.974 140 N HN 0.906 nan 8.380 nan 0.000 0.448 141 E N 0.890 121.069 120.200 -0.036 0.000 2.122 141 E HA -0.051 4.299 4.350 -0.001 0.000 0.190 141 E C 1.848 178.435 176.600 -0.021 0.000 0.977 141 E CA 0.310 56.691 56.400 -0.033 0.000 0.820 141 E CB -0.350 29.319 29.700 -0.052 0.000 0.770 141 E HN 0.226 nan 8.360 nan 0.000 0.462 142 L N 1.231 122.436 121.223 -0.030 0.000 2.023 142 L HA -0.108 4.231 4.340 -0.001 0.000 0.205 142 L C 2.687 179.585 176.870 0.047 0.000 1.073 142 L CA 0.720 55.560 54.840 0.000 0.000 0.745 142 L CB -0.662 41.381 42.059 -0.027 0.000 0.900 142 L HN 0.021 nan 8.230 nan 0.000 0.435 143 V N 0.110 120.037 119.914 0.021 0.000 2.250 143 V HA -0.353 3.766 4.120 -0.001 0.000 0.253 143 V C 2.712 178.854 176.094 0.079 0.000 1.065 143 V CA 2.229 64.553 62.300 0.041 0.000 1.039 143 V CB -0.594 31.232 31.823 0.005 0.000 0.647 143 V HN 0.512 nan 8.190 nan 0.000 0.446 144 E N 0.401 120.626 120.200 0.042 0.000 2.110 144 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 144 E C 2.449 179.071 176.600 0.037 0.000 0.988 144 E CA 1.696 58.115 56.400 0.032 0.000 0.804 144 E CB -0.127 29.580 29.700 0.012 0.000 0.745 144 E HN 0.800 nan 8.360 nan 0.000 0.458 145 S N -0.635 115.092 115.700 0.045 0.000 2.387 145 S HA -0.140 4.330 4.470 -0.001 0.000 0.226 145 S C 2.129 176.760 174.600 0.052 0.000 1.026 145 S CA 0.783 59.003 58.200 0.034 0.000 0.972 145 S CB -0.734 62.483 63.200 0.029 0.000 0.814 145 S HN 0.375 nan 8.310 nan 0.000 0.477 146 Y N 2.732 123.021 120.300 -0.018 0.000 2.163 146 Y HA 0.060 4.609 4.550 -0.002 0.000 0.288 146 Y C 2.533 178.415 175.900 -0.030 0.000 1.136 146 Y CA 1.415 59.507 58.100 -0.012 0.000 1.147 146 Y CB -0.250 38.211 38.460 0.001 0.000 0.987 146 Y HN 0.087 nan 8.280 nan 0.000 0.509 147 R N 0.081 120.666 120.500 0.142 0.000 2.200 147 R HA -0.161 4.179 4.340 -0.001 0.000 0.234 147 R C 1.901 178.164 176.300 -0.061 0.000 1.127 147 R CA 1.602 57.727 56.100 0.042 0.000 0.989 147 R CB -0.153 30.187 30.300 0.067 0.000 0.869 147 R HN 0.248 nan 8.270 nan 0.000 0.459 148 K N -0.135 120.226 120.400 -0.065 0.000 2.355 148 K HA 0.179 4.498 4.320 -0.001 0.000 0.198 148 K C 1.670 178.200 176.600 -0.116 0.000 1.039 148 K CA 0.381 56.622 56.287 -0.077 0.000 1.075 148 K CB 0.399 32.874 32.500 -0.043 0.000 0.870 148 K HN 0.062 nan 8.250 nan 0.000 0.540 149 A N 0.281 122.998 122.820 -0.171 0.000 1.883 149 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 149 A C 1.117 178.578 177.584 -0.206 0.000 1.186 149 A CA 1.663 53.583 52.037 -0.196 0.000 0.624 149 A CB -0.271 18.549 19.000 -0.299 0.000 0.822 149 A HN 0.262 nan 8.150 nan 0.000 0.444 150 S N -1.479 114.058 115.700 -0.271 0.000 2.538 150 S HA 0.369 4.839 4.470 -0.001 0.000 0.288 150 S C 0.838 175.302 174.600 -0.227 0.000 1.108 150 S CA -0.215 57.835 58.200 -0.251 0.000 0.971 150 S CB 0.902 63.904 63.200 -0.330 0.000 1.041 150 S HN 0.528 nan 8.310 nan 0.000 0.483 151 N N 3.463 122.054 118.700 -0.182 0.000 2.188 151 N HA -0.100 4.640 4.740 -0.001 0.000 0.184 151 N C 0.320 175.712 175.510 -0.197 0.000 1.018 151 N CA 0.599 53.558 53.050 -0.152 0.000 0.858 151 N CB -0.445 37.974 38.487 -0.114 0.000 0.989 151 N HN 0.404 nan 8.380 nan 0.000 0.426 152 K N 1.149 121.380 120.400 -0.281 0.000 2.379 152 K HA 0.301 4.620 4.320 -0.001 0.000 0.284 152 K C 0.293 176.612 176.600 -0.467 0.000 1.044 152 K CA -0.008 56.009 56.287 -0.450 0.000 0.974 152 K CB 0.844 32.977 32.500 -0.612 0.000 0.962 152 K HN 0.209 nan 8.250 nan 0.000 0.474 153 A N 4.742 127.347 122.820 -0.357 0.000 2.291 153 A HA 0.138 4.457 4.320 -0.001 0.000 0.220 153 A C -0.808 176.737 177.584 -0.065 0.000 1.262 153 A CA 0.220 52.162 52.037 -0.159 0.000 0.867 153 A CB -0.862 18.148 19.000 0.017 0.000 0.888 153 A HN 0.693 nan 8.150 nan 0.000 0.487 154 Y N -5.645 114.568 120.300 -0.144 0.000 2.592 154 Y HA 0.702 5.252 4.550 0.000 0.000 0.334 154 Y C -1.082 174.715 175.900 -0.171 0.000 1.136 154 Y CA -2.816 55.222 58.100 -0.104 0.000 1.042 154 Y CB 0.211 38.720 38.460 0.082 0.000 1.325 154 Y HN -0.092 nan 8.280 nan 0.000 0.457 155 F N 1.502 121.635 119.950 0.305 0.000 2.384 155 F HA 0.463 4.990 4.527 -0.001 0.000 0.338 155 F C 0.333 176.387 175.800 0.423 0.000 1.103 155 F CA -0.355 57.782 58.000 0.227 0.000 1.157 155 F CB 1.497 40.545 39.000 0.079 0.000 1.167 155 F HN 0.640 nan 8.300 nan 0.000 0.529 156 E N 4.221 124.756 120.200 0.558 0.000 2.331 156 E HA 0.314 4.663 4.350 -0.001 0.000 0.243 156 E C -1.358 175.508 176.600 0.444 0.000 0.925 156 E CA -0.439 56.225 56.400 0.441 0.000 0.760 156 E CB 0.813 30.711 29.700 0.331 0.000 1.254 156 E HN 0.640 nan 8.360 nan 0.000 0.419 157 W N 2.529 123.848 121.300 0.032 0.000 3.179 157 W HA 0.672 5.332 4.660 0.000 0.000 0.372 157 W C -1.277 175.193 176.519 -0.081 0.000 1.137 157 W CA -0.599 56.730 57.345 -0.025 0.000 1.100 157 W CB 0.557 30.001 29.460 -0.026 0.000 1.503 157 W HN 0.218 nan 8.180 nan 0.000 0.601 158 T N 0.223 114.485 114.554 -0.487 0.000 2.916 158 T HA 0.765 5.114 4.350 -0.001 0.000 0.292 158 T C -1.353 172.999 174.700 -0.580 0.000 1.064 158 T CA -0.807 60.914 62.100 -0.631 0.000 1.011 158 T CB 2.056 70.649 68.868 -0.457 0.000 1.152 158 T HN 1.075 nan 8.240 nan 0.000 0.510 159 I N 0.602 120.895 120.570 -0.461 0.000 2.702 159 I HA 0.273 4.443 4.170 -0.001 0.000 0.287 159 I C -0.698 175.291 176.117 -0.214 0.000 1.342 159 I CA -0.621 60.529 61.300 -0.250 0.000 1.063 159 I CB 1.841 39.734 38.000 -0.179 0.000 1.331 159 I HN 0.846 nan 8.210 nan 0.000 0.427 160 E N 5.239 125.340 120.200 -0.165 0.000 2.481 160 E HA 0.033 4.383 4.350 -0.001 0.000 0.263 160 E C 1.098 177.583 176.600 -0.192 0.000 0.992 160 E CA 0.571 56.871 56.400 -0.166 0.000 0.938 160 E CB 0.949 30.575 29.700 -0.124 0.000 0.933 160 E HN 0.723 nan 8.360 nan 0.000 0.453 161 A N 4.528 127.208 122.820 -0.233 0.000 1.917 161 A HA -0.294 4.026 4.320 -0.001 0.000 0.219 161 A C 2.042 179.244 177.584 -0.637 0.000 1.182 161 A CA 2.118 53.913 52.037 -0.403 0.000 0.633 161 A CB -0.569 18.147 19.000 -0.475 0.000 0.819 161 A HN 0.794 nan 8.150 nan 0.000 0.448 162 R N -0.869 119.294 120.500 -0.560 0.000 2.152 162 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 162 R C 0.540 176.741 176.300 -0.165 0.000 1.117 162 R CA 1.620 57.501 56.100 -0.365 0.000 0.981 162 R CB -0.560 29.683 30.300 -0.095 0.000 0.870 162 R HN 0.313 nan 8.270 nan 0.000 0.451 163 D N 0.732 121.051 120.400 -0.136 0.000 2.349 163 D HA -0.025 4.615 4.640 -0.001 0.000 0.215 163 D C 1.682 177.958 176.300 -0.040 0.000 1.016 163 D CA 0.171 54.133 54.000 -0.063 0.000 0.870 163 D CB 0.137 40.913 40.800 -0.040 0.000 0.917 163 D HN 0.126 nan 8.370 nan 0.000 0.524 164 L N 1.606 122.790 121.223 -0.065 0.000 2.081 164 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 164 L C 2.077 178.947 176.870 0.000 0.000 1.080 164 L CA 1.590 56.423 54.840 -0.012 0.000 0.754 164 L CB -0.763 41.295 42.059 -0.001 0.000 0.893 164 L HN -0.028 nan 8.230 nan 0.000 0.433 165 S N -1.817 113.878 115.700 -0.007 0.000 2.584 165 S HA -0.103 4.367 4.470 -0.001 0.000 0.240 165 S C 1.658 176.258 174.600 -0.001 0.000 0.975 165 S CA 0.800 59.003 58.200 0.005 0.000 0.949 165 S CB -0.582 62.632 63.200 0.023 0.000 0.761 165 S HN 0.361 nan 8.310 nan 0.000 0.536 166 L N 0.686 121.907 121.223 -0.003 0.000 2.341 166 L HA 0.351 4.690 4.340 -0.001 0.000 0.214 166 L C 0.949 177.807 176.870 -0.020 0.000 1.115 166 L CA 0.524 55.358 54.840 -0.011 0.000 0.820 166 L CB -0.638 41.416 42.059 -0.008 0.000 0.944 166 L HN 0.338 nan 8.230 nan 0.000 0.452 167 L N -0.103 121.116 121.223 -0.008 0.000 2.485 167 L HA 0.155 4.495 4.340 -0.001 0.000 0.275 167 L C 1.189 178.029 176.870 -0.049 0.000 1.207 167 L CA -0.112 54.714 54.840 -0.023 0.000 0.855 167 L CB -0.124 41.947 42.059 0.020 0.000 1.114 167 L HN 0.189 nan 8.230 nan 0.000 0.485 168 G N 0.690 109.436 108.800 -0.090 0.000 2.667 168 G HA2 0.100 4.059 3.960 -0.001 0.000 0.250 168 G HA3 0.100 4.059 3.960 -0.001 0.000 0.250 168 G C 0.930 175.786 174.900 -0.072 0.000 1.212 168 G CA 0.110 45.148 45.100 -0.104 0.000 0.874 168 G HN 0.723 nan 8.290 nan 0.000 0.561 169 S N -0.714 114.941 115.700 -0.075 0.000 2.359 169 S HA -0.214 4.256 4.470 -0.001 0.000 0.222 169 S C 1.943 176.613 174.600 0.117 0.000 1.038 169 S CA 2.242 60.440 58.200 -0.003 0.000 1.051 169 S CB -0.675 62.511 63.200 -0.022 0.000 0.944 169 S HN 0.668 nan 8.310 nan 0.000 0.433 170 H N -0.531 118.543 119.070 0.006 0.000 2.319 170 H HA -0.057 4.498 4.556 -0.001 0.000 0.299 170 H C 2.257 177.644 175.328 0.099 0.000 1.092 170 H CA 1.418 57.524 56.048 0.097 0.000 1.302 170 H CB -0.187 29.693 29.762 0.197 0.000 1.373 170 H HN 0.270 nan 8.280 nan 0.000 0.497 171 V N 0.934 120.836 119.914 -0.020 0.000 2.295 171 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 171 V C 2.506 178.653 176.094 0.088 0.000 1.049 171 V CA 1.941 64.161 62.300 -0.133 0.000 1.024 171 V CB -0.457 31.151 31.823 -0.358 0.000 0.648 171 V HN 0.256 nan 8.190 nan 0.000 0.447 172 R N 1.242 121.770 120.500 0.047 0.000 2.094 172 R HA -0.227 4.112 4.340 -0.001 0.000 0.239 172 R C 2.211 178.533 176.300 0.037 0.000 1.137 172 R CA 2.259 58.383 56.100 0.040 0.000 0.943 172 R CB -0.710 29.587 30.300 -0.005 0.000 0.850 172 R HN 0.434 nan 8.270 nan 0.000 0.433 173 K N -0.893 119.534 120.400 0.045 0.000 2.209 173 K HA 0.008 4.327 4.320 -0.001 0.000 0.204 173 K C 1.510 178.136 176.600 0.043 0.000 1.048 173 K CA 1.415 57.699 56.287 -0.005 0.000 0.940 173 K CB -0.123 32.372 32.500 -0.009 0.000 0.729 173 K HN 0.332 nan 8.250 nan 0.000 0.451 174 A N -0.330 122.618 122.820 0.213 0.000 2.195 174 A HA 0.049 4.369 4.320 -0.001 0.000 0.210 174 A C 0.881 178.810 177.584 0.576 0.000 1.165 174 A CA 0.368 52.633 52.037 0.381 0.000 0.806 174 A CB -0.040 19.244 19.000 0.474 0.000 0.847 174 A HN 0.280 nan 8.150 nan 0.000 0.482 175 T N 0.293 115.105 114.554 0.432 0.000 2.897 175 T HA 0.518 4.867 4.350 -0.001 0.000 0.294 175 T C -0.535 174.429 174.700 0.439 0.000 1.004 175 T CA -0.240 62.091 62.100 0.385 0.000 1.106 175 T CB 0.134 69.193 68.868 0.317 0.000 0.949 175 T HN 0.477 nan 8.240 nan 0.000 0.520 176 Y N 1.176 121.616 120.300 0.234 0.000 2.615 176 Y HA 0.680 5.230 4.550 -0.001 0.000 0.341 176 Y C -0.327 175.516 175.900 -0.094 0.000 1.089 176 Y CA -1.398 56.780 58.100 0.130 0.000 1.049 176 Y CB 0.938 39.224 38.460 -0.290 0.000 1.296 176 Y HN 0.508 nan 8.280 nan 0.000 0.470 177 Q N 0.550 120.153 119.800 -0.329 0.000 2.194 177 Q HA 0.698 5.038 4.340 -0.001 0.000 0.245 177 Q C -0.776 175.039 176.000 -0.308 0.000 0.993 177 Q CA -0.876 54.565 55.803 -0.603 0.000 0.930 177 Q CB 2.148 30.252 28.738 -1.057 0.000 1.238 177 Q HN 0.903 nan 8.270 nan 0.000 0.486 178 T N -1.921 112.634 114.554 0.002 0.000 2.901 178 T HA 0.648 4.997 4.350 -0.001 0.000 0.293 178 T C -1.308 173.617 174.700 0.374 0.000 1.084 178 T CA -0.778 61.443 62.100 0.202 0.000 1.008 178 T CB 0.957 69.834 68.868 0.014 0.000 1.170 178 T HN 0.558 nan 8.240 nan 0.000 0.509 179 Y N -0.246 120.190 120.300 0.226 0.000 2.477 179 Y HA 0.877 5.427 4.550 -0.000 0.000 0.347 179 Y C -0.551 175.385 175.900 0.061 0.000 0.981 179 Y CA -1.758 56.402 58.100 0.101 0.000 1.033 179 Y CB 1.092 39.562 38.460 0.017 0.000 1.245 179 Y HN 1.010 nan 8.280 nan 0.000 0.455 180 A N 4.640 127.573 122.820 0.188 0.000 2.306 180 A HA 0.819 5.139 4.320 -0.001 0.000 0.330 180 A C -2.663 175.028 177.584 0.177 0.000 1.146 180 A CA -2.172 49.930 52.037 0.108 0.000 0.827 180 A CB 0.589 19.633 19.000 0.072 0.000 1.178 180 A HN 0.652 nan 8.150 nan 0.000 0.490 181 P HA 0.235 nan 4.420 nan 0.000 0.274 181 P C -0.715 176.656 177.300 0.118 0.000 1.256 181 P CA -0.052 63.136 63.100 0.147 0.000 0.795 181 P CB 0.629 32.402 31.700 0.122 0.000 1.038 182 I N 1.992 122.628 120.570 0.111 0.000 2.276 182 I HA 0.099 4.269 4.170 -0.001 0.000 0.290 182 I C 1.726 177.916 176.117 0.121 0.000 1.109 182 I CA -0.277 61.091 61.300 0.114 0.000 1.229 182 I CB 0.069 38.133 38.000 0.107 0.000 1.452 182 I HN 0.204 nan 8.210 nan 0.000 0.497 183 L N 5.467 126.763 121.223 0.121 0.000 2.156 183 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 183 L C 1.108 178.048 176.870 0.117 0.000 1.095 183 L CA 0.543 55.443 54.840 0.100 0.000 0.770 183 L CB -0.383 41.725 42.059 0.082 0.000 0.914 183 L HN 0.485 nan 8.230 nan 0.000 0.439 184 Y N 2.276 122.596 120.300 0.033 0.000 2.652 184 Y HA -0.048 4.501 4.550 -0.001 0.000 0.344 184 Y C 0.046 175.969 175.900 0.039 0.000 1.254 184 Y CA 0.016 58.135 58.100 0.032 0.000 1.480 184 Y CB 0.352 38.831 38.460 0.032 0.000 1.345 184 Y HN 0.057 nan 8.280 nan 0.000 0.617 185 E N 4.418 124.138 120.200 -0.799 0.000 2.281 185 E HA 0.213 4.563 4.350 -0.001 0.000 0.266 185 E C -1.018 175.215 176.600 -0.613 0.000 0.893 185 E CA -0.945 55.159 56.400 -0.494 0.000 0.798 185 E CB 0.942 30.504 29.700 -0.230 0.000 1.245 185 E HN 0.649 nan 8.360 nan 0.000 0.410 186 N N 1.084 119.620 118.700 -0.272 0.000 2.366 186 N HA 0.152 4.892 4.740 -0.001 0.000 0.277 186 N C -0.291 175.226 175.510 0.012 0.000 1.275 186 N CA -0.065 52.944 53.050 -0.069 0.000 0.964 186 N CB 0.630 39.203 38.487 0.144 0.000 1.167 186 N HN 0.465 nan 8.380 nan 0.000 0.568 187 D N -1.774 118.679 120.400 0.088 0.000 2.837 187 D HA 0.088 4.727 4.640 -0.001 0.000 0.340 187 D C 0.676 177.114 176.300 0.230 0.000 1.451 187 D CA -0.121 53.961 54.000 0.137 0.000 0.798 187 D CB -0.171 40.655 40.800 0.044 0.000 1.169 187 D HN 0.480 nan 8.370 nan 0.000 0.449 188 H N -0.484 118.640 119.070 0.091 0.000 2.387 188 H HA -0.077 4.479 4.556 -0.001 0.000 0.299 188 H C 1.439 176.774 175.328 0.011 0.000 1.090 188 H CA 1.550 57.580 56.048 -0.029 0.000 1.332 188 H CB -0.143 29.465 29.762 -0.257 0.000 1.386 188 H HN 0.293 nan 8.280 nan 0.000 0.516 189 F N -0.252 119.636 119.950 -0.103 0.000 2.051 189 F HA -0.177 4.350 4.527 -0.000 0.000 0.296 189 F C 2.235 178.058 175.800 0.039 0.000 1.122 189 F CA 1.729 59.694 58.000 -0.057 0.000 1.201 189 F CB -0.859 38.243 39.000 0.170 0.000 0.978 189 F HN 0.247 nan 8.300 nan 0.000 0.472 190 F N 1.027 121.085 119.950 0.180 0.000 2.134 190 F HA -0.219 4.308 4.527 -0.001 0.000 0.299 190 F C 2.402 178.187 175.800 -0.025 0.000 1.097 190 F CA 2.106 60.153 58.000 0.078 0.000 1.264 190 F CB -0.856 38.208 39.000 0.106 0.000 1.001 190 F HN 0.034 nan 8.300 nan 0.000 0.479 191 D N -0.858 119.707 120.400 0.274 0.000 2.123 191 D HA -0.278 4.362 4.640 -0.001 0.000 0.196 191 D C 2.094 178.360 176.300 -0.057 0.000 0.992 191 D CA 1.520 55.613 54.000 0.155 0.000 0.833 191 D CB -0.459 40.452 40.800 0.185 0.000 0.954 191 D HN 0.468 nan 8.370 nan 0.000 0.455 192 Y N 0.993 121.116 120.300 -0.295 0.000 2.181 192 Y HA -0.184 4.366 4.550 -0.001 0.000 0.288 192 Y C 2.464 178.155 175.900 -0.348 0.000 1.146 192 Y CA 1.626 59.509 58.100 -0.361 0.000 1.164 192 Y CB -0.269 37.851 38.460 -0.567 0.000 0.982 192 Y HN -0.087 nan 8.280 nan 0.000 0.515 193 M N -0.269 119.095 119.600 -0.392 0.000 2.086 193 M HA -0.239 4.240 4.480 -0.001 0.000 0.261 193 M C 2.376 178.397 176.300 -0.465 0.000 1.067 193 M CA 1.845 56.868 55.300 -0.461 0.000 1.116 193 M CB -0.551 31.781 32.600 -0.447 0.000 1.348 193 M HN 0.313 nan 8.290 nan 0.000 0.407 194 Q N 1.995 121.494 119.800 -0.501 0.000 2.050 194 Q HA -0.201 4.138 4.340 -0.001 0.000 0.202 194 Q C 1.713 177.563 176.000 -0.249 0.000 0.980 194 Q CA 2.060 57.638 55.803 -0.375 0.000 0.840 194 Q CB -0.246 28.309 28.738 -0.304 0.000 0.898 194 Q HN 0.675 nan 8.270 nan 0.000 0.424 195 K N -0.880 119.377 120.400 -0.238 0.000 2.504 195 K HA 0.079 4.399 4.320 -0.001 0.000 0.195 195 K C 1.410 177.845 176.600 -0.276 0.000 1.036 195 K CA 1.094 57.261 56.287 -0.200 0.000 0.984 195 K CB 0.129 32.539 32.500 -0.149 0.000 0.788 195 K HN -0.105 nan 8.250 nan 0.000 0.488 196 S N 0.582 116.044 115.700 -0.397 0.000 2.556 196 S HA 0.101 4.571 4.470 -0.001 0.000 0.216 196 S C -0.614 173.824 174.600 -0.269 0.000 0.970 196 S CA -0.387 57.560 58.200 -0.422 0.000 0.912 196 S CB -0.148 62.638 63.200 -0.691 0.000 0.790 196 S HN 0.338 nan 8.310 nan 0.000 0.504 202 I N 0.845 121.435 120.570 0.034 0.000 2.315 202 I HA -0.104 4.066 4.170 -0.001 0.000 0.251 202 I C 2.207 178.351 176.117 0.045 0.000 1.125 202 I CA 1.670 63.007 61.300 0.061 0.000 1.392 202 I CB -1.245 36.784 38.000 0.049 0.000 1.065 202 I HN 0.800 nan 8.210 nan 0.000 0.424 203 E N 0.348 120.547 120.200 -0.002 0.000 2.502 203 E HA 0.023 4.373 4.350 -0.001 0.000 0.194 203 E C 2.152 178.715 176.600 -0.061 0.000 1.062 203 E CA 0.411 56.779 56.400 -0.054 0.000 0.867 203 E CB -0.046 29.587 29.700 -0.111 0.000 0.888 203 E HN 0.533 nan 8.360 nan 0.000 0.510 204 G N 2.976 111.767 108.800 -0.015 0.000 2.628 204 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.217 204 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.217 204 G C -0.835 174.105 174.900 0.066 0.000 1.240 204 G CA 0.720 45.815 45.100 -0.009 0.000 0.792 204 G HN 0.223 nan 8.290 nan 0.000 0.593 205 P HA -0.128 nan 4.420 nan 0.000 0.215 205 P C 1.862 179.349 177.300 0.310 0.000 1.157 205 P CA 1.758 65.095 63.100 0.395 0.000 0.874 205 P CB -0.078 31.874 31.700 0.419 0.000 0.790 206 K N 0.299 120.781 120.400 0.136 0.000 1.987 206 K HA -0.165 4.154 4.320 -0.001 0.000 0.216 206 K C 1.951 178.596 176.600 0.076 0.000 1.051 206 K CA 2.635 58.966 56.287 0.073 0.000 0.942 206 K CB -1.004 31.486 32.500 -0.018 0.000 0.722 206 K HN 0.051 nan 8.250 nan 0.000 0.444 207 V N 0.137 119.959 119.914 -0.152 0.000 2.469 207 V HA -0.214 3.905 4.120 -0.001 0.000 0.251 207 V C 2.365 178.599 176.094 0.233 0.000 1.064 207 V CA 1.662 63.875 62.300 -0.145 0.000 1.066 207 V CB -0.690 30.889 31.823 -0.408 0.000 0.667 207 V HN 0.363 nan 8.190 nan 0.000 0.461 208 L N 0.266 121.619 121.223 0.217 0.000 2.005 208 L HA -0.047 4.293 4.340 -0.001 0.000 0.207 208 L C 2.892 179.975 176.870 0.355 0.000 1.072 208 L CA 2.110 57.114 54.840 0.274 0.000 0.744 208 L CB -0.863 41.361 42.059 0.275 0.000 0.895 208 L HN 0.459 nan 8.230 nan 0.000 0.433 209 A N -0.913 122.146 122.820 0.399 0.000 1.908 209 A HA -0.327 3.992 4.320 -0.001 0.000 0.218 209 A C 2.108 179.846 177.584 0.256 0.000 1.181 209 A CA 1.872 54.034 52.037 0.209 0.000 0.627 209 A CB -1.044 17.878 19.000 -0.130 0.000 0.818 209 A HN 0.601 nan 8.150 nan 0.000 0.445 210 Y N 0.422 120.821 120.300 0.165 0.000 2.114 210 Y HA -0.174 4.375 4.550 -0.001 0.000 0.284 210 Y C 2.008 177.924 175.900 0.027 0.000 1.143 210 Y CA 1.985 60.157 58.100 0.121 0.000 1.135 210 Y CB -0.353 38.292 38.460 0.308 0.000 0.980 210 Y HN 0.213 nan 8.280 nan 0.000 0.499 211 L N -0.873 120.444 121.223 0.157 0.000 2.131 211 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 211 L C 2.210 179.008 176.870 -0.120 0.000 1.092 211 L CA 0.653 55.489 54.840 -0.007 0.000 0.759 211 L CB -0.581 41.599 42.059 0.201 0.000 0.903 211 L HN 0.274 nan 8.230 nan 0.000 0.435 212 L N -0.152 121.050 121.223 -0.035 0.000 2.141 212 L HA -0.075 4.265 4.340 -0.001 0.000 0.209 212 L C 2.549 179.466 176.870 0.078 0.000 1.094 212 L CA 1.843 56.645 54.840 -0.063 0.000 0.763 212 L CB -1.534 40.362 42.059 -0.271 0.000 0.908 212 L HN 0.169 nan 8.230 nan 0.000 0.437 213 G N -0.932 107.735 108.800 -0.223 0.000 2.404 213 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.215 213 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.215 213 G C 1.668 176.232 174.900 -0.560 0.000 1.174 213 G CA 0.609 45.248 45.100 -0.768 0.000 0.780 213 G HN 0.324 nan 8.290 nan 0.000 0.537 214 L N -0.221 120.613 121.223 -0.649 0.000 2.079 214 L HA -0.091 4.248 4.340 -0.001 0.000 0.210 214 L C 2.750 179.249 176.870 -0.619 0.000 1.081 214 L CA 1.404 55.791 54.840 -0.754 0.000 0.752 214 L CB -0.455 40.894 42.059 -1.183 0.000 0.896 214 L HN 0.587 nan 8.230 nan 0.000 0.433 215 W N 1.081 122.018 121.300 -0.605 0.000 2.381 215 W HA -0.185 4.474 4.660 -0.001 0.000 0.301 215 W C 2.089 178.568 176.519 -0.067 0.000 1.205 215 W CA 0.958 58.175 57.345 -0.213 0.000 1.285 215 W CB -0.301 29.128 29.460 -0.051 0.000 1.133 215 W HN 0.034 nan 8.180 nan 0.000 0.521 216 I N 2.064 122.556 120.570 -0.131 0.000 2.315 216 I HA -0.160 4.009 4.170 -0.001 0.000 0.248 216 I C 2.760 178.758 176.117 -0.197 0.000 1.117 216 I CA 1.776 63.000 61.300 -0.126 0.000 1.404 216 I CB -1.899 36.282 38.000 0.302 0.000 1.071 216 I HN 0.062 nan 8.210 nan 0.000 0.419 217 G N -0.243 108.423 108.800 -0.223 0.000 2.404 217 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.215 217 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.215 217 G C 0.670 175.473 174.900 -0.162 0.000 1.174 217 G CA 0.896 45.883 45.100 -0.188 0.000 0.780 217 G HN 0.356 nan 8.290 nan 0.000 0.537 218 D N -0.825 119.466 120.400 -0.183 0.000 3.256 218 D HA 0.328 4.967 4.640 -0.001 0.000 0.332 218 D C 0.319 176.565 176.300 -0.090 0.000 1.327 218 D CA -0.114 53.818 54.000 -0.114 0.000 0.735 218 D CB 0.034 40.807 40.800 -0.044 0.000 1.280 218 D HN 0.252 nan 8.370 nan 0.000 0.572 219 G N 0.216 108.838 108.800 -0.296 0.000 2.441 219 G HA2 0.509 4.468 3.960 -0.001 0.000 0.334 219 G HA3 0.509 4.468 3.960 -0.001 0.000 0.334 219 G C -0.604 174.077 174.900 -0.365 0.000 1.161 219 G CA -0.556 44.380 45.100 -0.274 0.000 0.935 219 G HN 0.136 nan 8.290 nan 0.000 0.488 220 L N 1.475 122.656 121.223 -0.071 0.000 2.410 220 L HA 0.144 4.484 4.340 -0.001 0.000 0.273 220 L C 2.087 179.019 176.870 0.104 0.000 1.144 220 L CA 0.265 55.116 54.840 0.019 0.000 0.863 220 L CB 1.312 43.427 42.059 0.093 0.000 1.140 220 L HN 0.668 nan 8.230 nan 0.000 0.463 221 S N 0.569 116.322 115.700 0.087 0.000 2.584 221 S HA -0.109 4.361 4.470 -0.001 0.000 0.240 221 S C 0.822 175.766 174.600 0.574 0.000 0.975 221 S CA 0.840 59.221 58.200 0.301 0.000 0.949 221 S CB -0.414 62.882 63.200 0.160 0.000 0.761 221 S HN 0.776 nan 8.310 nan 0.000 0.536 222 D N 0.695 121.339 120.400 0.407 0.000 2.500 222 D HA 0.124 4.763 4.640 -0.001 0.000 0.217 222 D C 0.581 176.657 176.300 -0.374 0.000 1.159 222 D CA -0.358 53.763 54.000 0.201 0.000 0.828 222 D CB 0.037 40.876 40.800 0.066 0.000 1.039 222 D HN 0.679 nan 8.370 nan 0.000 0.512 223 R N -1.169 119.252 120.500 -0.132 0.000 2.716 223 R HA 0.681 5.020 4.340 -0.001 0.000 0.271 223 R C -1.313 175.113 176.300 0.209 0.000 1.028 223 R CA -0.848 54.977 56.100 -0.458 0.000 0.883 223 R CB 0.671 30.795 30.300 -0.293 0.000 1.250 223 R HN -0.160 nan 8.270 nan 0.000 0.465 224 A N 1.319 124.222 122.820 0.137 0.000 3.030 224 A HA 0.280 4.600 4.320 -0.001 0.000 0.273 224 A C -0.141 177.514 177.584 0.119 0.000 1.841 224 A CA 0.502 52.712 52.037 0.289 0.000 1.479 224 A CB -1.265 17.849 19.000 0.190 0.000 1.048 224 A HN 0.698 nan 8.150 nan 0.000 0.612 225 T N -1.453 113.241 114.554 0.232 0.000 2.923 225 T HA 0.787 5.137 4.350 -0.001 0.000 0.311 225 T C -0.556 174.206 174.700 0.104 0.000 1.183 225 T CA -0.606 61.450 62.100 -0.072 0.000 1.020 225 T CB 1.423 70.219 68.868 -0.119 0.000 1.165 225 T HN 1.031 nan 8.240 nan 0.000 0.482 226 F N -1.125 118.834 119.950 0.015 0.000 3.090 226 F HA 0.874 5.400 4.527 -0.001 0.000 0.324 226 F C -0.581 175.192 175.800 -0.044 0.000 1.189 226 F CA -1.156 56.835 58.000 -0.015 0.000 0.907 226 F CB 0.653 39.656 39.000 0.006 0.000 1.445 226 F HN 0.811 nan 8.300 nan 0.000 0.500 227 S N 0.267 116.142 115.700 0.291 0.000 2.621 227 S HA 0.934 5.404 4.470 -0.001 0.000 0.302 227 S C -1.321 173.424 174.600 0.241 0.000 1.093 227 S CA -0.620 57.676 58.200 0.160 0.000 1.017 227 S CB 1.826 65.076 63.200 0.084 0.000 1.077 227 S HN 0.853 nan 8.310 nan 0.000 0.517 228 V N 1.095 121.110 119.914 0.168 0.000 2.971 228 V HA 0.392 4.512 4.120 -0.001 0.000 0.309 228 V C -0.833 175.341 176.094 0.132 0.000 1.130 228 V CA -0.945 61.463 62.300 0.181 0.000 0.964 228 V CB 2.040 34.018 31.823 0.259 0.000 1.029 228 V HN 1.061 nan 8.190 nan 0.000 0.427 229 D N 2.022 122.486 120.400 0.105 0.000 2.412 229 D HA -0.002 4.638 4.640 -0.001 0.000 0.257 229 D C 1.383 177.732 176.300 0.081 0.000 1.217 229 D CA 0.799 54.844 54.000 0.076 0.000 0.897 229 D CB 1.489 42.325 40.800 0.060 0.000 1.132 229 D HN 0.745 nan 8.370 nan 0.000 0.493 230 S N 4.108 119.848 115.700 0.067 0.000 2.447 230 S HA -0.125 4.345 4.470 -0.001 0.000 0.233 230 S C 1.613 176.229 174.600 0.028 0.000 1.006 230 S CA 0.544 58.777 58.200 0.056 0.000 0.957 230 S CB 0.129 63.357 63.200 0.047 0.000 0.773 230 S HN 0.521 nan 8.310 nan 0.000 0.507 231 R N 0.975 121.490 120.500 0.026 0.000 2.173 231 R HA 0.200 4.539 4.340 -0.001 0.000 0.208 231 R C 0.299 176.606 176.300 0.011 0.000 1.035 231 R CA 0.614 56.722 56.100 0.013 0.000 1.004 231 R CB -0.110 30.198 30.300 0.013 0.000 0.917 231 R HN 0.337 nan 8.270 nan 0.000 0.462 232 D N 1.179 121.594 120.400 0.024 0.000 2.455 232 D HA -0.041 4.598 4.640 -0.001 0.000 0.234 232 D C 0.769 177.077 176.300 0.013 0.000 1.224 232 D CA 0.377 54.390 54.000 0.023 0.000 0.999 232 D CB 1.016 41.840 40.800 0.040 0.000 1.072 232 D HN -0.010 nan 8.370 nan 0.000 0.514 233 T N 1.138 115.687 114.554 -0.008 0.000 2.833 233 T HA -0.192 4.158 4.350 -0.001 0.000 0.269 233 T C 1.931 176.614 174.700 -0.027 0.000 1.054 233 T CA 2.159 64.243 62.100 -0.028 0.000 1.135 233 T CB 0.128 68.974 68.868 -0.036 0.000 0.869 233 T HN 0.412 nan 8.240 nan 0.000 0.466 234 S N 0.620 116.305 115.700 -0.024 0.000 2.406 234 S HA 0.005 4.474 4.470 -0.001 0.000 0.228 234 S C 1.984 176.569 174.600 -0.025 0.000 1.020 234 S CA 0.862 59.039 58.200 -0.039 0.000 0.965 234 S CB -0.592 62.572 63.200 -0.060 0.000 0.798 234 S HN 0.422 nan 8.310 nan 0.000 0.488 235 L N 1.260 122.490 121.223 0.012 0.000 2.072 235 L HA 0.249 4.589 4.340 -0.001 0.000 0.205 235 L C 2.439 179.369 176.870 0.099 0.000 1.079 235 L CA 1.644 56.515 54.840 0.052 0.000 0.752 235 L CB -0.731 41.378 42.059 0.085 0.000 0.906 235 L HN 0.298 nan 8.230 nan 0.000 0.436 236 M N -1.017 118.645 119.600 0.103 0.000 2.175 236 M HA -0.184 4.295 4.480 -0.001 0.000 0.264 236 M C 2.043 178.413 176.300 0.117 0.000 1.063 236 M CA 1.617 57.017 55.300 0.166 0.000 1.119 236 M CB -0.434 32.157 32.600 -0.014 0.000 1.377 236 M HN 0.308 nan 8.290 nan 0.000 0.415 237 E N 0.088 120.303 120.200 0.025 0.000 2.077 237 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 237 E C 1.993 178.609 176.600 0.028 0.000 0.989 237 E CA 1.099 57.507 56.400 0.013 0.000 0.800 237 E CB -0.190 29.497 29.700 -0.021 0.000 0.746 237 E HN 0.281 nan 8.360 nan 0.000 0.452 238 R N 1.442 121.925 120.500 -0.029 0.000 2.080 238 R HA -0.154 4.186 4.340 -0.001 0.000 0.236 238 R C 2.091 178.345 176.300 -0.078 0.000 1.137 238 R CA 1.647 57.643 56.100 -0.173 0.000 0.943 238 R CB -0.999 29.117 30.300 -0.307 0.000 0.846 238 R HN 0.034 nan 8.270 nan 0.000 0.431 239 V N 0.527 120.510 119.914 0.114 0.000 2.255 239 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 239 V C 2.220 178.478 176.094 0.273 0.000 1.051 239 V CA 2.528 64.987 62.300 0.266 0.000 1.018 239 V CB -1.020 31.019 31.823 0.360 0.000 0.641 239 V HN 0.504 nan 8.190 nan 0.000 0.445 240 T N -0.625 114.104 114.554 0.291 0.000 2.720 240 T HA -0.265 4.085 4.350 -0.001 0.000 0.268 240 T C 1.867 176.686 174.700 0.199 0.000 1.037 240 T CA 1.925 64.180 62.100 0.258 0.000 1.144 240 T CB -0.249 68.750 68.868 0.217 0.000 0.864 240 T HN 0.653 nan 8.240 nan 0.000 0.444 241 E N -0.298 120.012 120.200 0.182 0.000 2.017 241 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 241 E C 2.022 178.802 176.600 0.298 0.000 0.997 241 E CA 1.164 57.685 56.400 0.201 0.000 0.804 241 E CB -0.171 29.641 29.700 0.186 0.000 0.757 241 E HN 0.485 nan 8.360 nan 0.000 0.448 242 Y N 0.373 120.716 120.300 0.072 0.000 2.145 242 Y HA -0.124 4.425 4.550 -0.001 0.000 0.286 242 Y C 2.398 178.365 175.900 0.112 0.000 1.145 242 Y CA 1.001 59.151 58.100 0.083 0.000 1.148 242 Y CB -1.067 37.454 38.460 0.102 0.000 0.981 242 Y HN 0.180 nan 8.280 nan 0.000 0.507 243 A N -0.334 122.669 122.820 0.305 0.000 1.978 243 A HA -0.243 4.076 4.320 -0.001 0.000 0.220 243 A C 2.238 179.910 177.584 0.146 0.000 1.170 243 A CA 1.837 53.999 52.037 0.208 0.000 0.636 243 A CB -0.695 18.412 19.000 0.179 0.000 0.810 243 A HN 0.546 nan 8.150 nan 0.000 0.448 244 E N -0.098 120.190 120.200 0.146 0.000 2.047 244 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 244 E C 1.414 178.058 176.600 0.073 0.000 0.987 244 E CA 1.073 57.536 56.400 0.104 0.000 0.799 244 E CB 0.000 29.763 29.700 0.104 0.000 0.752 244 E HN 0.327 nan 8.360 nan 0.000 0.449 245 K N 0.143 120.581 120.400 0.064 0.000 2.442 245 K HA -0.100 4.220 4.320 -0.001 0.000 0.198 245 K C 1.533 178.140 176.600 0.012 0.000 1.044 245 K CA 0.726 57.023 56.287 0.016 0.000 0.948 245 K CB -0.010 32.465 32.500 -0.041 0.000 0.762 245 K HN 0.315 nan 8.250 nan 0.000 0.472 246 L N 0.385 121.630 121.223 0.037 0.000 2.766 246 L HA 0.145 4.485 4.340 -0.001 0.000 0.242 246 L C -0.499 176.392 176.870 0.036 0.000 1.136 246 L CA -0.241 54.617 54.840 0.030 0.000 0.933 246 L CB -0.054 42.035 42.059 0.050 0.000 1.241 246 L HN 0.159 nan 8.230 nan 0.000 0.522 247 N N 1.607 120.334 118.700 0.044 0.000 2.765 247 N HA -0.115 4.625 4.740 -0.001 0.000 0.254 247 N C -0.993 174.555 175.510 0.064 0.000 1.094 247 N CA 0.623 53.701 53.050 0.046 0.000 0.680 247 N CB -1.194 37.311 38.487 0.030 0.000 0.902 247 N HN 0.233 nan 8.380 nan 0.000 0.557 248 L N 0.167 121.438 121.223 0.079 0.000 2.457 248 L HA 0.270 4.610 4.340 -0.001 0.000 0.266 248 L C 0.768 177.698 176.870 0.099 0.000 0.979 248 L CA -0.630 54.264 54.840 0.090 0.000 0.857 248 L CB 1.934 44.043 42.059 0.083 0.000 1.213 248 L HN 0.178 nan 8.230 nan 0.000 0.418 249 C N 3.908 123.283 119.300 0.124 0.000 3.479 249 C HA 0.276 4.736 4.460 -0.001 0.000 0.546 249 C C 1.620 176.697 174.990 0.145 0.000 1.207 249 C CA -0.579 58.521 59.018 0.136 0.000 1.334 249 C CB -1.886 25.940 27.740 0.143 0.000 1.611 249 C HN 0.807 nan 8.230 nan 0.000 0.640 250 A N 2.135 125.003 122.820 0.080 0.000 2.608 250 A HA 0.022 4.342 4.320 -0.001 0.000 0.246 250 A C 0.309 177.907 177.584 0.024 0.000 0.998 250 A CA 0.969 52.994 52.037 -0.021 0.000 0.796 250 A CB 0.071 19.061 19.000 -0.016 0.000 0.895 250 A HN 0.839 nan 8.150 nan 0.000 0.508 251 E N 2.102 122.248 120.200 -0.090 0.000 2.199 251 E HA 0.565 4.915 4.350 -0.001 0.000 0.269 251 E C -1.563 174.969 176.600 -0.113 0.000 0.899 251 E CA -0.570 55.852 56.400 0.037 0.000 0.772 251 E CB 0.783 30.571 29.700 0.147 0.000 1.155 251 E HN 0.609 nan 8.360 nan 0.000 0.408 252 Y N 2.237 122.526 120.300 -0.018 0.000 2.387 252 Y HA 0.446 4.995 4.550 -0.001 0.000 0.330 252 Y C 0.057 175.948 175.900 -0.014 0.000 1.133 252 Y CA -0.745 57.337 58.100 -0.030 0.000 1.152 252 Y CB 1.455 39.908 38.460 -0.012 0.000 1.215 252 Y HN 0.211 nan 8.280 nan 0.000 0.466 253 K N 2.250 122.718 120.400 0.113 0.000 2.541 253 K HA 0.241 4.561 4.320 -0.001 0.000 0.250 253 K C -1.494 175.145 176.600 0.065 0.000 0.950 253 K CA -0.813 55.516 56.287 0.069 0.000 0.805 253 K CB 2.007 34.523 32.500 0.025 0.000 1.166 253 K HN 0.685 nan 8.250 nan 0.000 0.430 254 D N 1.676 122.111 120.400 0.058 0.000 2.400 254 D HA 0.127 4.767 4.640 -0.001 0.000 0.238 254 D C 0.360 176.680 176.300 0.033 0.000 1.157 254 D CA 0.628 54.655 54.000 0.046 0.000 0.889 254 D CB 0.395 41.215 40.800 0.034 0.000 1.199 254 D HN 0.353 nan 8.370 nan 0.000 0.436 255 R N 0.162 120.680 120.500 0.030 0.000 0.961 255 R HA -0.162 4.177 4.340 -0.001 0.000 0.431 255 R C -0.407 175.906 176.300 0.023 0.000 1.361 255 R CA 0.706 56.820 56.100 0.023 0.000 1.076 255 R CB -0.519 29.792 30.300 0.018 0.000 3.235 255 R HN 0.576 nan 8.270 nan 0.000 0.516 256 K N 1.432 121.844 120.400 0.021 0.000 2.963 256 K HA 0.211 4.530 4.320 -0.001 0.000 0.194 256 K C -1.220 175.391 176.600 0.018 0.000 2.210 256 K CA 0.816 57.114 56.287 0.019 0.000 1.462 256 K CB 0.037 32.552 32.500 0.025 0.000 2.492 256 K HN 0.531 nan 8.250 nan 0.000 0.563 257 E N 1.490 121.701 120.200 0.018 0.000 2.246 257 E HA 0.369 4.718 4.350 -0.001 0.000 0.266 257 E C -2.537 174.071 176.600 0.013 0.000 0.880 257 E CA -2.406 54.002 56.400 0.015 0.000 0.762 257 E CB 1.767 31.476 29.700 0.015 0.000 1.180 257 E HN -0.177 nan 8.360 nan 0.000 0.416 258 P HA -0.197 nan 4.420 nan 0.000 0.050 258 P C -1.226 176.080 177.300 0.009 0.000 0.568 258 P CA 1.008 64.113 63.100 0.009 0.000 1.049 258 P CB -0.488 31.215 31.700 0.006 0.000 1.751 259 Q N -1.199 118.608 119.800 0.012 0.000 2.456 259 Q HA -0.156 4.183 4.340 -0.001 0.000 0.325 259 Q C 0.495 176.504 176.000 0.014 0.000 1.453 259 Q CA 0.822 56.633 55.803 0.013 0.000 0.848 259 Q CB -2.087 26.657 28.738 0.009 0.000 1.123 259 Q HN 0.286 nan 8.270 nan 0.000 0.374 260 V N -3.029 116.896 119.914 0.019 0.000 3.474 260 V HA 0.487 4.607 4.120 -0.001 0.000 0.195 260 V C 0.662 176.775 176.094 0.032 0.000 1.431 260 V CA 0.545 62.858 62.300 0.022 0.000 1.268 260 V CB 0.238 32.071 31.823 0.017 0.000 1.195 260 V HN 0.506 nan 8.190 nan 0.000 0.542 261 A N 0.618 123.459 122.820 0.035 0.000 2.248 261 A HA 0.826 5.146 4.320 -0.001 0.000 0.316 261 A C -0.391 177.227 177.584 0.056 0.000 1.101 261 A CA -0.285 51.780 52.037 0.048 0.000 0.875 261 A CB 1.371 20.396 19.000 0.041 0.000 1.207 261 A HN 0.308 nan 8.150 nan 0.000 0.504 262 K N -0.349 120.095 120.400 0.074 0.000 2.525 262 K HA 0.460 4.780 4.320 -0.001 0.000 0.254 262 K C -1.154 175.474 176.600 0.046 0.000 0.934 262 K CA -0.328 56.009 56.287 0.084 0.000 0.802 262 K CB 1.833 34.425 32.500 0.153 0.000 1.295 262 K HN 0.667 nan 8.250 nan 0.000 0.433 263 T N 2.175 116.730 114.554 0.003 0.000 2.907 263 T HA 0.296 4.645 4.350 -0.001 0.000 0.298 263 T C -0.700 173.872 174.700 -0.214 0.000 1.017 263 T CA -0.373 61.676 62.100 -0.084 0.000 1.118 263 T CB 0.880 69.710 68.868 -0.064 0.000 0.948 263 T HN 0.262 nan 8.240 nan 0.000 0.531 264 V N 4.595 124.255 119.914 -0.424 0.000 2.482 264 V HA 0.379 4.499 4.120 -0.001 0.000 0.295 264 V C -0.507 175.168 176.094 -0.698 0.000 1.026 264 V CA -1.126 60.748 62.300 -0.709 0.000 0.856 264 V CB 1.645 32.849 31.823 -1.031 0.000 1.001 264 V HN 0.773 nan 8.190 nan 0.000 0.424 265 N N 4.606 122.969 118.700 -0.562 0.000 2.424 265 N HA 0.551 5.290 4.740 -0.001 0.000 0.271 265 N C -1.033 174.040 175.510 -0.729 0.000 0.985 265 N CA -0.453 52.216 53.050 -0.635 0.000 0.921 265 N CB 2.326 40.415 38.487 -0.663 0.000 1.149 265 N HN 0.405 nan 8.380 nan 0.000 0.492 266 L N 3.749 124.622 121.223 -0.584 0.000 2.262 266 L HA 0.376 4.715 4.340 -0.001 0.000 0.288 266 L C -0.301 176.367 176.870 -0.337 0.000 1.035 266 L CA -0.383 54.246 54.840 -0.352 0.000 0.820 266 L CB -0.183 41.807 42.059 -0.115 0.000 1.204 266 L HN 0.396 nan 8.230 nan 0.000 0.424 267 Y N 0.482 120.776 120.300 -0.010 0.000 2.593 267 Y HA 0.707 5.256 4.550 -0.001 0.000 0.330 267 Y C 0.854 176.763 175.900 0.015 0.000 1.223 267 Y CA -0.668 57.431 58.100 -0.003 0.000 1.350 267 Y CB 1.411 39.864 38.460 -0.012 0.000 1.499 267 Y HN 0.504 nan 8.280 nan 0.000 0.554 284 N N 2.379 121.155 118.700 0.126 0.000 2.434 284 N HA 0.245 4.984 4.740 -0.001 0.000 0.272 284 N C -1.643 173.942 175.510 0.125 0.000 1.040 284 N CA -1.831 51.301 53.050 0.137 0.000 0.956 284 N CB 1.405 40.002 38.487 0.183 0.000 1.108 284 N HN 0.244 nan 8.380 nan 0.000 0.481 285 P HA -0.154 nan 4.420 nan 0.000 0.215 285 P C 1.597 178.916 177.300 0.031 0.000 1.157 285 P CA 0.657 63.779 63.100 0.037 0.000 0.863 285 P CB 0.481 32.191 31.700 0.017 0.000 0.787 286 L N -0.628 120.626 121.223 0.051 0.000 2.046 286 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 286 L C 2.496 179.331 176.870 -0.059 0.000 1.077 286 L CA 1.670 56.514 54.840 0.008 0.000 0.747 286 L CB -1.771 40.332 42.059 0.073 0.000 0.896 286 L HN 0.024 nan 8.230 nan 0.000 0.432 287 W N 0.444 121.668 121.300 -0.126 0.000 2.388 287 W HA -0.192 4.467 4.660 -0.001 0.000 0.294 287 W C 1.777 178.223 176.519 -0.123 0.000 1.212 287 W CA 1.496 58.739 57.345 -0.169 0.000 1.271 287 W CB -0.027 29.375 29.460 -0.096 0.000 1.126 287 W HN 0.284 nan 8.180 nan 0.000 0.535 288 D N 0.485 120.842 120.400 -0.071 0.000 2.144 288 D HA -0.135 4.505 4.640 -0.001 0.000 0.199 288 D C 2.303 178.537 176.300 -0.110 0.000 0.984 288 D CA 1.738 55.693 54.000 -0.075 0.000 0.834 288 D CB -0.527 40.301 40.800 0.047 0.000 0.955 288 D HN 0.170 nan 8.370 nan 0.000 0.465 289 A N 1.369 124.115 122.820 -0.123 0.000 1.873 289 A HA -0.126 4.193 4.320 -0.001 0.000 0.215 289 A C 2.230 179.598 177.584 -0.361 0.000 1.186 289 A CA 0.658 52.563 52.037 -0.219 0.000 0.616 289 A CB -0.492 18.396 19.000 -0.188 0.000 0.823 289 A HN 0.086 nan 8.150 nan 0.000 0.442 290 I N 0.147 120.399 120.570 -0.529 0.000 2.113 290 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 290 I C 2.516 178.357 176.117 -0.460 0.000 1.064 290 I CA 1.676 62.587 61.300 -0.648 0.000 1.320 290 I CB -1.436 35.796 38.000 -1.280 0.000 1.028 290 I HN 0.164 nan 8.210 nan 0.000 0.406 291 V N 0.988 120.524 119.914 -0.630 0.000 2.255 291 V HA -0.135 3.985 4.120 -0.001 0.000 0.243 291 V C 2.721 178.685 176.094 -0.217 0.000 1.038 291 V CA 2.016 64.072 62.300 -0.406 0.000 1.008 291 V CB -1.453 30.129 31.823 -0.401 0.000 0.645 291 V HN 0.513 nan 8.190 nan 0.000 0.449 292 G N -0.158 108.523 108.800 -0.199 0.000 2.440 292 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.218 292 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.218 292 G C 1.488 176.203 174.900 -0.308 0.000 1.154 292 G CA 0.890 45.900 45.100 -0.149 0.000 0.767 292 G HN 0.487 nan 8.290 nan 0.000 0.552 293 L N 0.282 121.265 121.223 -0.401 0.000 2.591 293 L HA 0.270 4.609 4.340 -0.001 0.000 0.228 293 L C 1.920 178.769 176.870 -0.034 0.000 1.133 293 L CA 0.399 55.113 54.840 -0.209 0.000 0.880 293 L CB 0.026 42.083 42.059 -0.003 0.000 1.033 293 L HN 0.390 nan 8.230 nan 0.000 0.450 294 G N -0.652 108.101 108.800 -0.077 0.000 2.149 294 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.235 294 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.235 294 G C 0.389 175.183 174.900 -0.176 0.000 1.018 294 G CA -0.057 44.977 45.100 -0.110 0.000 0.728 294 G HN 0.274 nan 8.290 nan 0.000 0.508 295 F N -0.937 118.947 119.950 -0.110 0.000 2.661 295 F HA 0.434 4.961 4.527 -0.001 0.000 0.298 295 F C 1.300 177.126 175.800 0.042 0.000 1.137 295 F CA 0.732 58.712 58.000 -0.034 0.000 1.454 295 F CB 0.314 39.293 39.000 -0.036 0.000 1.103 295 F HN 0.282 nan 8.300 nan 0.000 0.577 296 L N 0.960 122.239 121.223 0.094 0.000 2.409 296 L HA 0.463 4.803 4.340 -0.001 0.000 0.272 296 L C -1.028 175.851 176.870 0.015 0.000 0.980 296 L CA -0.733 54.162 54.840 0.091 0.000 0.826 296 L CB 1.429 43.515 42.059 0.045 0.000 1.268 296 L HN 0.110 nan 8.230 nan 0.000 0.407 297 K N 2.323 122.740 120.400 0.029 0.000 2.615 297 K HA 0.629 4.949 4.320 -0.001 0.000 0.249 297 K C -1.087 175.531 176.600 0.030 0.000 0.977 297 K CA -0.574 55.721 56.287 0.012 0.000 0.833 297 K CB 1.447 33.939 32.500 -0.013 0.000 1.208 297 K HN 0.400 nan 8.250 nan 0.000 0.443 298 D N 2.602 123.027 120.400 0.041 0.000 2.800 298 D HA -0.172 4.468 4.640 -0.001 0.000 0.232 298 D C 0.934 177.272 176.300 0.062 0.000 1.137 298 D CA 1.976 56.004 54.000 0.047 0.000 0.718 298 D CB -1.405 39.414 40.800 0.032 0.000 1.084 298 D HN 1.240 nan 8.370 nan 0.000 0.432 299 G N -1.585 107.269 108.800 0.089 0.000 2.196 299 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.268 299 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.268 299 G C 0.367 175.315 174.900 0.081 0.000 0.975 299 G CA 0.574 45.740 45.100 0.110 0.000 0.648 299 G HN 1.026 nan 8.290 nan 0.000 0.538 300 V N 0.720 120.664 119.914 0.049 0.000 2.398 300 V HA 0.634 4.753 4.120 -0.001 0.000 0.286 300 V C 0.657 176.738 176.094 -0.021 0.000 1.026 300 V CA -0.996 61.303 62.300 -0.001 0.000 0.868 300 V CB 1.148 32.972 31.823 0.003 0.000 0.982 300 V HN 0.306 nan 8.190 nan 0.000 0.443 301 K N 5.097 125.418 120.400 -0.131 0.000 2.276 301 K HA 0.401 4.721 4.320 -0.001 0.000 0.259 301 K C -0.198 176.367 176.600 -0.057 0.000 1.001 301 K CA 0.304 56.542 56.287 -0.081 0.000 0.927 301 K CB 0.570 32.873 32.500 -0.328 0.000 0.969 301 K HN 1.020 nan 8.250 nan 0.000 0.490 302 N N -0.874 117.849 118.700 0.039 0.000 3.533 302 N HA 0.176 4.916 4.740 -0.001 0.000 0.229 302 N C -1.637 173.837 175.510 -0.059 0.000 1.418 302 N CA -0.771 52.270 53.050 -0.015 0.000 0.880 302 N CB 0.576 39.020 38.487 -0.071 0.000 1.415 302 N HN 0.310 nan 8.380 nan 0.000 0.491 303 I N 1.026 121.508 120.570 -0.146 0.000 2.337 303 I HA 0.371 4.541 4.170 -0.001 0.000 0.285 303 I C -2.008 173.810 176.117 -0.499 0.000 1.041 303 I CA -2.003 59.099 61.300 -0.331 0.000 1.199 303 I CB 1.170 39.075 38.000 -0.158 0.000 1.370 303 I HN 0.440 nan 8.210 nan 0.000 0.470 304 P HA -0.032 nan 4.420 nan 0.000 0.264 304 P C 0.856 177.776 177.300 -0.633 0.000 1.183 304 P CA 0.122 62.830 63.100 -0.655 0.000 0.763 304 P CB 0.867 32.117 31.700 -0.750 0.000 0.807 305 S N 3.399 118.898 115.700 -0.335 0.000 2.400 305 S HA -0.242 4.227 4.470 -0.001 0.000 0.232 305 S C 1.745 176.226 174.600 -0.198 0.000 1.025 305 S CA 1.217 59.280 58.200 -0.229 0.000 0.993 305 S CB -1.499 61.635 63.200 -0.109 0.000 0.808 305 S HN 0.531 nan 8.310 nan 0.000 0.478 306 F N 1.855 121.754 119.950 -0.084 0.000 2.202 306 F HA 0.082 4.608 4.527 -0.001 0.000 0.301 306 F C 1.804 177.606 175.800 0.003 0.000 1.082 306 F CA 0.457 58.447 58.000 -0.017 0.000 1.313 306 F CB -1.057 37.969 39.000 0.042 0.000 1.024 306 F HN 0.207 nan 8.300 nan 0.000 0.495 307 L N 0.934 121.634 121.223 -0.871 0.000 2.129 307 L HA -0.193 4.146 4.340 -0.001 0.000 0.212 307 L C 2.359 179.130 176.870 -0.167 0.000 1.087 307 L CA 1.770 56.282 54.840 -0.547 0.000 0.757 307 L CB -1.319 40.273 42.059 -0.780 0.000 0.896 307 L HN 0.295 nan 8.230 nan 0.000 0.434 308 S N -1.584 114.033 115.700 -0.138 0.000 2.447 308 S HA -0.100 4.370 4.470 -0.001 0.000 0.233 308 S C 1.447 176.073 174.600 0.043 0.000 1.006 308 S CA 1.341 59.515 58.200 -0.043 0.000 0.957 308 S CB -0.416 62.752 63.200 -0.053 0.000 0.773 308 S HN 0.756 nan 8.310 nan 0.000 0.507 309 T N -1.806 112.809 114.554 0.101 0.000 3.182 309 T HA 0.347 4.697 4.350 -0.001 0.000 0.277 309 T C -0.193 174.612 174.700 0.176 0.000 1.013 309 T CA -0.497 61.714 62.100 0.185 0.000 0.900 309 T CB 0.192 69.215 68.868 0.258 0.000 1.098 309 T HN 0.027 nan 8.240 nan 0.000 0.543 310 D N 1.656 122.153 120.400 0.162 0.000 2.507 310 D HA 0.341 4.980 4.640 -0.001 0.000 0.280 310 D C 0.102 176.449 176.300 0.079 0.000 1.219 310 D CA -0.710 53.395 54.000 0.176 0.000 1.085 310 D CB 0.630 41.627 40.800 0.329 0.000 1.134 310 D HN 0.220 nan 8.370 nan 0.000 0.583 311 N N 0.037 118.788 118.700 0.084 0.000 2.359 311 N HA -0.062 4.677 4.740 -0.001 0.000 0.261 311 N C 0.897 176.424 175.510 0.029 0.000 1.267 311 N CA 0.340 53.414 53.050 0.040 0.000 0.864 311 N CB 0.276 38.804 38.487 0.068 0.000 1.063 311 N HN 0.366 nan 8.380 nan 0.000 0.474 312 I N 2.419 123.003 120.570 0.024 0.000 2.208 312 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 312 I C 2.182 178.327 176.117 0.047 0.000 1.097 312 I CA 1.364 62.688 61.300 0.039 0.000 1.363 312 I CB -0.433 37.592 38.000 0.041 0.000 1.051 312 I HN 0.807 nan 8.210 nan 0.000 0.413 313 G N -0.114 108.713 108.800 0.044 0.000 2.422 313 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.218 313 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.218 313 G C 1.643 176.569 174.900 0.042 0.000 1.146 313 G CA 1.357 46.490 45.100 0.055 0.000 0.769 313 G HN 0.286 nan 8.290 nan 0.000 0.547 314 T N 0.677 115.231 114.554 0.001 0.000 2.777 314 T HA -0.062 4.287 4.350 -0.001 0.000 0.266 314 T C 2.515 177.184 174.700 -0.052 0.000 1.040 314 T CA 1.079 63.118 62.100 -0.101 0.000 1.141 314 T CB -0.120 68.600 68.868 -0.247 0.000 0.868 314 T HN 0.306 nan 8.240 nan 0.000 0.444 315 R N 1.102 121.600 120.500 -0.002 0.000 2.081 315 R HA -0.065 4.274 4.340 -0.001 0.000 0.235 315 R C 2.509 178.879 176.300 0.117 0.000 1.131 315 R CA 1.418 57.549 56.100 0.051 0.000 0.960 315 R CB -0.248 30.076 30.300 0.041 0.000 0.856 315 R HN 0.539 nan 8.270 nan 0.000 0.436 316 E N -0.045 120.210 120.200 0.091 0.000 2.077 316 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 316 E C 1.914 178.580 176.600 0.110 0.000 0.989 316 E CA 1.670 58.127 56.400 0.094 0.000 0.800 316 E CB -0.060 29.695 29.700 0.091 0.000 0.746 316 E HN 0.309 nan 8.360 nan 0.000 0.452 317 T N 1.040 115.672 114.554 0.129 0.000 2.821 317 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 317 T C 1.508 176.316 174.700 0.179 0.000 1.046 317 T CA 0.883 63.096 62.100 0.188 0.000 1.139 317 T CB -0.339 68.646 68.868 0.196 0.000 0.871 317 T HN 0.161 nan 8.240 nan 0.000 0.454 318 F N 1.857 121.810 119.950 0.006 0.000 2.102 318 F HA -0.059 4.468 4.527 -0.001 0.000 0.298 318 F C 1.881 177.658 175.800 -0.039 0.000 1.105 318 F CA 0.832 58.812 58.000 -0.034 0.000 1.239 318 F CB -0.605 38.369 39.000 -0.044 0.000 0.991 318 F HN -0.031 nan 8.300 nan 0.000 0.474 319 L N 0.846 122.022 121.223 -0.078 0.000 2.012 319 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 319 L C 2.736 179.491 176.870 -0.191 0.000 1.073 319 L CA 2.060 56.806 54.840 -0.157 0.000 0.748 319 L CB -1.775 40.288 42.059 0.007 0.000 0.891 319 L HN 0.279 nan 8.230 nan 0.000 0.431 320 A N -0.936 121.846 122.820 -0.064 0.000 1.940 320 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 320 A C 2.382 179.905 177.584 -0.102 0.000 1.176 320 A CA 1.710 53.750 52.037 0.004 0.000 0.631 320 A CB -1.303 17.794 19.000 0.160 0.000 0.814 320 A HN 0.482 nan 8.150 nan 0.000 0.446 321 G N -0.476 108.129 108.800 -0.326 0.000 2.404 321 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.215 321 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.215 321 G C 1.578 176.115 174.900 -0.606 0.000 1.174 321 G CA 0.885 45.490 45.100 -0.826 0.000 0.780 321 G HN 0.414 nan 8.290 nan 0.000 0.537 322 L N 0.095 120.957 121.223 -0.602 0.000 2.042 322 L HA -0.056 4.284 4.340 -0.001 0.000 0.210 322 L C 2.900 179.591 176.870 -0.298 0.000 1.076 322 L CA 1.033 55.584 54.840 -0.482 0.000 0.749 322 L CB -0.215 41.539 42.059 -0.509 0.000 0.893 322 L HN 0.242 nan 8.230 nan 0.000 0.432 323 I N -0.483 119.945 120.570 -0.236 0.000 2.226 323 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 323 I C 1.961 178.013 176.117 -0.109 0.000 1.100 323 I CA 1.204 62.415 61.300 -0.149 0.000 1.374 323 I CB -0.394 37.546 38.000 -0.100 0.000 1.057 323 I HN 0.268 nan 8.210 nan 0.000 0.413 324 D N -0.015 120.317 120.400 -0.114 0.000 2.218 324 D HA -0.150 4.490 4.640 -0.001 0.000 0.204 324 D C 2.259 178.507 176.300 -0.087 0.000 0.976 324 D CA 1.203 55.168 54.000 -0.059 0.000 0.853 324 D CB 0.010 40.802 40.800 -0.013 0.000 0.939 324 D HN 0.197 nan 8.370 nan 0.000 0.481 325 S N -0.402 115.196 115.700 -0.169 0.000 2.325 325 S HA -0.125 4.344 4.470 -0.001 0.000 0.214 325 S C 0.633 175.177 174.600 -0.093 0.000 1.031 325 S CA 0.936 59.045 58.200 -0.151 0.000 0.972 325 S CB 0.205 63.260 63.200 -0.242 0.000 0.908 325 S HN 0.021 nan 8.310 nan 0.000 0.453 326 D N 0.258 120.592 120.400 -0.110 0.000 2.735 326 D HA 0.528 5.168 4.640 -0.001 0.000 0.291 326 D C -0.410 175.840 176.300 -0.085 0.000 1.205 326 D CA 0.150 54.104 54.000 -0.077 0.000 0.777 326 D CB 0.521 41.267 40.800 -0.090 0.000 1.234 326 D HN 0.471 nan 8.370 nan 0.000 0.520 327 G N 0.419 109.184 108.800 -0.059 0.000 2.645 327 G HA2 0.585 4.545 3.960 -0.001 0.000 0.292 327 G HA3 0.585 4.545 3.960 -0.001 0.000 0.292 327 G C -1.808 173.102 174.900 0.018 0.000 1.415 327 G CA -0.832 44.207 45.100 -0.102 0.000 0.785 327 G HN 0.151 nan 8.290 nan 0.000 0.483 328 Y N -2.267 118.000 120.300 -0.056 0.000 2.597 328 Y HA 0.795 5.345 4.550 -0.001 0.000 0.340 328 Y C -1.312 174.579 175.900 -0.015 0.000 1.097 328 Y CA -1.698 56.386 58.100 -0.027 0.000 1.037 328 Y CB 1.468 39.919 38.460 -0.016 0.000 1.305 328 Y HN 0.500 nan 8.280 nan 0.000 0.463 329 V N 2.461 122.526 119.914 0.252 0.000 2.540 329 V HA 0.726 4.845 4.120 -0.001 0.000 0.302 329 V C -0.311 175.911 176.094 0.213 0.000 1.035 329 V CA -0.104 62.288 62.300 0.154 0.000 0.873 329 V CB 1.682 33.545 31.823 0.068 0.000 0.992 329 V HN 1.071 nan 8.190 nan 0.000 0.428 330 T N -0.199 114.473 114.554 0.196 0.000 2.924 330 T HA 0.709 5.059 4.350 -0.001 0.000 0.291 330 T C -0.341 174.413 174.700 0.090 0.000 1.045 330 T CA -0.463 61.732 62.100 0.159 0.000 1.015 330 T CB 2.182 71.180 68.868 0.218 0.000 1.103 330 T HN 0.702 nan 8.240 nan 0.000 0.496 331 D N -1.346 119.085 120.400 0.050 0.000 2.497 331 D HA 0.124 4.763 4.640 -0.001 0.000 0.256 331 D C 1.071 177.358 176.300 -0.022 0.000 1.273 331 D CA -0.416 53.594 54.000 0.017 0.000 0.812 331 D CB -0.099 40.702 40.800 0.002 0.000 1.190 331 D HN 0.666 nan 8.370 nan 0.000 0.524 332 E N 0.663 120.835 120.200 -0.047 0.000 2.026 332 E HA -0.197 4.152 4.350 -0.001 0.000 0.206 332 E C 0.438 176.857 176.600 -0.302 0.000 1.028 332 E CA 1.202 57.482 56.400 -0.199 0.000 0.845 332 E CB -0.240 29.319 29.700 -0.235 0.000 0.772 332 E HN 0.472 nan 8.360 nan 0.000 0.462 333 H N -0.195 118.886 119.070 0.018 0.000 2.579 333 H HA 0.406 4.961 4.556 -0.001 0.000 0.289 333 H C 0.148 175.482 175.328 0.010 0.000 1.270 333 H CA 0.510 56.565 56.048 0.011 0.000 1.060 333 H CB 0.253 30.019 29.762 0.007 0.000 1.554 333 H HN 0.308 nan 8.280 nan 0.000 0.515 334 G N 1.023 109.861 108.800 0.064 0.000 2.770 334 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.686 334 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.686 334 G C -0.651 174.272 174.900 0.037 0.000 1.180 334 G CA -1.029 44.097 45.100 0.044 0.000 0.767 334 G HN 0.297 nan 8.290 nan 0.000 0.646 335 I N 0.964 121.541 120.570 0.012 0.000 2.741 335 I HA 0.494 4.664 4.170 -0.001 0.000 0.288 335 I C 0.432 176.563 176.117 0.022 0.000 1.192 335 I CA 0.706 62.010 61.300 0.005 0.000 1.426 335 I CB 0.372 38.355 38.000 -0.029 0.000 1.367 335 I HN 0.684 nan 8.210 nan 0.000 0.563 336 K N 5.629 126.054 120.400 0.042 0.000 2.525 336 K HA 0.797 5.117 4.320 -0.001 0.000 0.254 336 K C -1.740 174.880 176.600 0.034 0.000 0.934 336 K CA -0.707 55.614 56.287 0.058 0.000 0.802 336 K CB 1.589 34.156 32.500 0.113 0.000 1.295 336 K HN 0.671 nan 8.250 nan 0.000 0.433 337 A N 2.107 124.916 122.820 -0.019 0.000 2.350 337 A HA 0.715 5.034 4.320 -0.001 0.000 0.324 337 A C -0.957 176.485 177.584 -0.236 0.000 1.118 337 A CA -0.512 51.456 52.037 -0.115 0.000 0.783 337 A CB 1.639 20.581 19.000 -0.097 0.000 1.236 337 A HN 0.573 nan 8.150 nan 0.000 0.457 338 T N 2.860 117.108 114.554 -0.511 0.000 2.861 338 T HA 0.564 4.913 4.350 -0.001 0.000 0.287 338 T C -0.624 173.732 174.700 -0.573 0.000 1.003 338 T CA -0.254 61.404 62.100 -0.737 0.000 0.977 338 T CB 0.857 68.922 68.868 -1.339 0.000 0.996 338 T HN 0.432 nan 8.240 nan 0.000 0.448 339 I N 3.087 123.405 120.570 -0.421 0.000 2.474 339 I HA 0.476 4.645 4.170 -0.001 0.000 0.294 339 I C -0.159 175.817 176.117 -0.236 0.000 1.005 339 I CA -1.083 60.053 61.300 -0.273 0.000 1.113 339 I CB 1.961 39.849 38.000 -0.187 0.000 1.289 339 I HN 0.357 nan 8.210 nan 0.000 0.436 340 K N 3.195 123.494 120.400 -0.170 0.000 2.221 340 K HA 0.680 5.000 4.320 -0.001 0.000 0.258 340 K C -0.404 176.137 176.600 -0.098 0.000 0.944 340 K CA -0.493 55.721 56.287 -0.121 0.000 0.823 340 K CB 2.451 34.896 32.500 -0.091 0.000 1.113 340 K HN 0.688 nan 8.250 nan 0.000 0.431 341 T N 1.063 115.574 114.554 -0.070 0.000 3.012 341 T HA 0.403 4.752 4.350 -0.001 0.000 0.330 341 T C 0.586 175.234 174.700 -0.086 0.000 1.321 341 T CA -0.704 61.345 62.100 -0.085 0.000 1.067 341 T CB 0.673 69.538 68.868 -0.005 0.000 1.235 341 T HN 0.560 nan 8.240 nan 0.000 0.479 342 I N 0.313 120.688 120.570 -0.325 0.000 3.860 342 I HA 0.436 4.605 4.170 -0.001 0.000 0.319 342 I C 0.108 176.113 176.117 -0.188 0.000 1.279 342 I CA -0.298 60.806 61.300 -0.327 0.000 1.220 342 I CB -0.030 37.608 38.000 -0.604 0.000 1.027 342 I HN 0.464 nan 8.210 nan 0.000 0.428 343 H N 2.977 122.077 119.070 0.050 0.000 2.723 343 H HA 0.187 4.742 4.556 -0.001 0.000 0.294 343 H C 1.369 176.688 175.328 -0.015 0.000 1.079 343 H CA 0.369 56.431 56.048 0.024 0.000 1.411 343 H CB 1.349 31.102 29.762 -0.014 0.000 1.439 343 H HN 0.257 nan 8.280 nan 0.000 0.474 344 T N -0.682 113.900 114.554 0.047 0.000 2.833 344 T HA -0.191 4.158 4.350 -0.001 0.000 0.269 344 T C 2.151 176.754 174.700 -0.161 0.000 1.054 344 T CA 1.432 63.410 62.100 -0.202 0.000 1.135 344 T CB 0.003 68.752 68.868 -0.198 0.000 0.869 344 T HN 0.380 nan 8.240 nan 0.000 0.466 345 S N 0.223 115.890 115.700 -0.054 0.000 2.368 345 S HA -0.036 4.434 4.470 -0.001 0.000 0.224 345 S C 2.047 176.618 174.600 -0.049 0.000 1.029 345 S CA 1.026 59.191 58.200 -0.058 0.000 0.988 345 S CB -0.571 62.607 63.200 -0.037 0.000 0.838 345 S HN 0.447 nan 8.310 nan 0.000 0.462 346 V N 2.253 122.173 119.914 0.010 0.000 2.358 346 V HA -0.114 4.006 4.120 -0.001 0.000 0.246 346 V C 2.562 178.644 176.094 -0.020 0.000 1.047 346 V CA 1.956 64.277 62.300 0.035 0.000 1.035 346 V CB -0.738 31.157 31.823 0.120 0.000 0.658 346 V HN 0.449 nan 8.190 nan 0.000 0.452 347 R N 0.460 120.912 120.500 -0.079 0.000 2.122 347 R HA -0.240 4.099 4.340 -0.001 0.000 0.236 347 R C 2.067 178.277 176.300 -0.149 0.000 1.129 347 R CA 2.558 58.564 56.100 -0.156 0.000 0.925 347 R CB -0.580 29.483 30.300 -0.394 0.000 0.850 347 R HN 0.513 nan 8.270 nan 0.000 0.431 348 D N -0.929 119.367 120.400 -0.174 0.000 2.144 348 D HA -0.091 4.548 4.640 -0.001 0.000 0.200 348 D C 1.759 177.996 176.300 -0.105 0.000 0.978 348 D CA 1.476 55.393 54.000 -0.139 0.000 0.833 348 D CB -0.469 40.252 40.800 -0.133 0.000 0.961 348 D HN 0.570 nan 8.370 nan 0.000 0.470 349 G N 1.179 109.922 108.800 -0.096 0.000 2.408 349 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.217 349 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.217 349 G C 1.686 176.545 174.900 -0.069 0.000 1.150 349 G CA 0.066 45.106 45.100 -0.099 0.000 0.776 349 G HN 0.234 nan 8.290 nan 0.000 0.542 350 L N 0.465 121.669 121.223 -0.032 0.000 1.994 350 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 350 L C 2.994 179.848 176.870 -0.026 0.000 1.071 350 L CA 1.134 55.977 54.840 0.005 0.000 0.745 350 L CB -0.318 41.744 42.059 0.004 0.000 0.892 350 L HN 0.137 nan 8.230 nan 0.000 0.431 351 V N -0.708 119.174 119.914 -0.054 0.000 2.282 351 V HA -0.361 3.759 4.120 -0.001 0.000 0.249 351 V C 2.765 178.810 176.094 -0.082 0.000 1.057 351 V CA 2.146 64.407 62.300 -0.065 0.000 1.032 351 V CB -0.671 31.104 31.823 -0.081 0.000 0.645 351 V HN 0.579 nan 8.190 nan 0.000 0.447 352 S N -0.576 115.070 115.700 -0.090 0.000 2.368 352 S HA -0.182 4.287 4.470 -0.001 0.000 0.225 352 S C 1.920 176.476 174.600 -0.072 0.000 1.030 352 S CA 1.951 60.092 58.200 -0.099 0.000 0.999 352 S CB -0.319 62.820 63.200 -0.101 0.000 0.844 352 S HN 0.415 nan 8.310 nan 0.000 0.459 353 L N 1.811 123.000 121.223 -0.057 0.000 2.027 353 L HA 0.173 4.512 4.340 -0.001 0.000 0.206 353 L C 2.568 179.441 176.870 0.006 0.000 1.074 353 L CA 2.067 56.889 54.840 -0.030 0.000 0.745 353 L CB -1.256 40.794 42.059 -0.015 0.000 0.898 353 L HN 0.330 nan 8.230 nan 0.000 0.433 354 A N -0.363 122.461 122.820 0.008 0.000 1.883 354 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 354 A C 2.433 180.038 177.584 0.036 0.000 1.186 354 A CA 1.953 54.004 52.037 0.023 0.000 0.624 354 A CB -0.602 18.405 19.000 0.011 0.000 0.822 354 A HN 0.504 nan 8.150 nan 0.000 0.444 355 R N -0.038 120.460 120.500 -0.002 0.000 2.148 355 R HA -0.087 4.253 4.340 -0.001 0.000 0.223 355 R C 2.546 178.891 176.300 0.075 0.000 1.088 355 R CA 1.345 57.455 56.100 0.016 0.000 0.985 355 R CB -0.404 29.762 30.300 -0.224 0.000 0.880 355 R HN 0.742 nan 8.270 nan 0.000 0.451 356 S N 0.841 116.561 115.700 0.033 0.000 2.419 356 S HA -0.098 4.372 4.470 -0.001 0.000 0.235 356 S C 1.868 176.522 174.600 0.089 0.000 1.019 356 S CA 0.941 59.175 58.200 0.056 0.000 0.982 356 S CB -0.223 62.994 63.200 0.028 0.000 0.789 356 S HN 0.277 nan 8.310 nan 0.000 0.490 357 L N 0.500 121.778 121.223 0.092 0.000 2.509 357 L HA 0.306 4.646 4.340 -0.001 0.000 0.222 357 L C 1.870 178.818 176.870 0.130 0.000 1.123 357 L CA 0.464 55.367 54.840 0.106 0.000 0.856 357 L CB -0.378 41.737 42.059 0.093 0.000 0.985 357 L HN 0.633 nan 8.230 nan 0.000 0.456 358 G N 0.204 109.098 108.800 0.157 0.000 2.134 358 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.209 358 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.209 358 G C 0.080 175.068 174.900 0.148 0.000 0.993 358 G CA -0.434 44.765 45.100 0.166 0.000 0.669 358 G HN 0.143 nan 8.290 nan 0.000 0.519 359 L N 0.340 121.653 121.223 0.150 0.000 2.439 359 L HA 0.551 4.891 4.340 -0.001 0.000 0.261 359 L C 0.988 177.965 176.870 0.179 0.000 1.153 359 L CA -0.946 53.963 54.840 0.114 0.000 0.808 359 L CB 1.310 43.414 42.059 0.075 0.000 1.126 359 L HN -0.051 nan 8.230 nan 0.000 0.460 360 V N 2.934 122.928 119.914 0.134 0.000 2.432 360 V HA 0.287 4.407 4.120 -0.001 0.000 0.275 360 V C 0.048 176.219 176.094 0.129 0.000 1.043 360 V CA -0.376 62.024 62.300 0.167 0.000 0.925 360 V CB 1.539 33.419 31.823 0.096 0.000 0.985 360 V HN 0.392 nan 8.190 nan 0.000 0.466 361 V N 4.069 124.058 119.914 0.126 0.000 2.604 361 V HA 0.708 4.828 4.120 -0.001 0.000 0.305 361 V C -0.121 176.034 176.094 0.102 0.000 1.043 361 V CA -0.361 61.991 62.300 0.087 0.000 0.888 361 V CB 2.096 33.938 31.823 0.031 0.000 0.995 361 V HN 0.861 nan 8.190 nan 0.000 0.429 362 S N 3.071 118.858 115.700 0.146 0.000 2.548 362 S HA 0.887 5.357 4.470 -0.001 0.000 0.286 362 S C -1.333 173.424 174.600 0.262 0.000 1.098 362 S CA -0.444 57.867 58.200 0.185 0.000 0.930 362 S CB 1.965 65.255 63.200 0.150 0.000 1.070 362 S HN 0.547 nan 8.310 nan 0.000 0.480 363 V N 4.233 124.329 119.914 0.303 0.000 2.709 363 V HA 0.660 4.780 4.120 -0.001 0.000 0.308 363 V C -0.907 175.409 176.094 0.370 0.000 1.062 363 V CA -0.916 61.556 62.300 0.288 0.000 0.901 363 V CB 2.088 33.992 31.823 0.136 0.000 1.003 363 V HN 0.916 nan 8.190 nan 0.000 0.425 364 N N 2.128 121.028 118.700 0.334 0.000 2.336 364 N HA 0.620 5.359 4.740 -0.001 0.000 0.290 364 N C -0.664 174.980 175.510 0.224 0.000 1.058 364 N CA -0.334 52.899 53.050 0.305 0.000 0.865 364 N CB 2.596 41.278 38.487 0.324 0.000 1.581 364 N HN 0.864 nan 8.380 nan 0.000 0.480 365 A N 1.806 124.731 122.820 0.175 0.000 2.328 365 A HA 0.509 4.829 4.320 -0.001 0.000 0.284 365 A C 0.235 177.823 177.584 0.007 0.000 1.160 365 A CA -0.195 51.866 52.037 0.040 0.000 0.818 365 A CB 0.335 19.356 19.000 0.036 0.000 1.087 365 A HN 0.747 nan 8.150 nan 0.000 0.504 366 E N 2.595 122.758 120.200 -0.062 0.000 2.445 366 E HA 0.659 5.009 4.350 -0.001 0.000 0.273 366 E C -2.981 173.576 176.600 -0.071 0.000 0.961 366 E CA -2.380 54.004 56.400 -0.027 0.000 0.807 366 E CB 1.187 30.900 29.700 0.022 0.000 1.362 366 E HN 0.378 nan 8.360 nan 0.000 0.453 367 P HA 0.112 nan 4.420 nan 0.000 0.269 367 P C -0.885 176.383 177.300 -0.054 0.000 1.209 367 P CA -0.025 63.049 63.100 -0.043 0.000 0.776 367 P CB 0.949 32.638 31.700 -0.019 0.000 0.876 368 A N 3.067 125.856 122.820 -0.053 0.000 2.282 368 A HA 0.462 4.781 4.320 -0.001 0.000 0.319 368 A C 0.331 177.911 177.584 -0.006 0.000 1.121 368 A CA -0.670 51.341 52.037 -0.044 0.000 0.836 368 A CB 0.651 19.631 19.000 -0.033 0.000 1.146 368 A HN 0.465 nan 8.150 nan 0.000 0.494 369 K N -0.305 120.095 120.400 0.001 0.000 2.179 369 K HA 0.596 4.915 4.320 -0.001 0.000 0.238 369 K C -0.678 175.956 176.600 0.057 0.000 1.033 369 K CA -0.527 55.770 56.287 0.016 0.000 0.926 369 K CB 1.053 33.556 32.500 0.005 0.000 1.151 369 K HN 0.417 nan 8.250 nan 0.000 0.492 370 V N 0.904 120.841 119.914 0.039 0.000 2.881 370 V HA 0.288 4.408 4.120 -0.001 0.000 0.316 370 V C -0.310 175.811 176.094 0.044 0.000 1.070 370 V CA -0.636 61.688 62.300 0.040 0.000 0.976 370 V CB 1.836 33.662 31.823 0.004 0.000 1.038 370 V HN 0.966 nan 8.190 nan 0.000 0.446 375 T N 1.123 115.638 114.554 -0.065 0.000 2.895 375 T HA 0.584 4.934 4.350 -0.001 0.000 0.283 375 T C -0.505 174.043 174.700 -0.253 0.000 1.014 375 T CA -0.325 61.680 62.100 -0.159 0.000 1.037 375 T CB 1.362 70.108 68.868 -0.205 0.000 1.006 375 T HN 0.489 nan 8.240 nan 0.000 0.468 376 K N 3.548 123.792 120.400 -0.260 0.000 2.240 376 K HA 0.442 4.761 4.320 -0.001 0.000 0.271 376 K C -0.522 175.886 176.600 -0.320 0.000 1.018 376 K CA -0.637 55.518 56.287 -0.220 0.000 0.874 376 K CB 0.540 32.977 32.500 -0.105 0.000 1.098 376 K HN 0.553 nan 8.250 nan 0.000 0.458 377 H N 2.579 121.623 119.070 -0.044 0.000 2.473 377 H HA 0.116 4.671 4.556 -0.001 0.000 0.327 377 H C 0.134 175.422 175.328 -0.066 0.000 1.105 377 H CA -0.579 55.434 56.048 -0.057 0.000 1.280 377 H CB 2.219 31.933 29.762 -0.080 0.000 1.450 377 H HN 0.784 nan 8.280 nan 0.000 0.492 378 K N 2.893 123.311 120.400 0.029 0.000 2.005 378 K HA 0.107 4.427 4.320 -0.001 0.000 0.206 378 K C 0.255 176.823 176.600 -0.054 0.000 1.044 378 K CA 0.798 57.076 56.287 -0.015 0.000 0.942 378 K CB 0.406 32.895 32.500 -0.019 0.000 0.727 378 K HN 0.444 nan 8.250 nan 0.000 0.439 379 I N 0.813 121.322 120.570 -0.101 0.000 2.441 379 I HA 0.136 4.305 4.170 -0.001 0.000 0.295 379 I C -0.425 175.450 176.117 -0.403 0.000 0.994 379 I CA -0.720 60.432 61.300 -0.247 0.000 1.144 379 I CB 1.950 39.774 38.000 -0.293 0.000 1.314 379 I HN 0.051 nan 8.210 nan 0.000 0.445 380 S N 4.579 120.000 115.700 -0.463 0.000 2.568 380 S HA 0.654 5.124 4.470 -0.001 0.000 0.293 380 S C -1.382 172.864 174.600 -0.590 0.000 1.089 380 S CA -0.412 57.513 58.200 -0.458 0.000 0.945 380 S CB 0.974 64.040 63.200 -0.222 0.000 1.077 380 S HN 0.324 nan 8.310 nan 0.000 0.485 381 Y N 1.284 121.534 120.300 -0.083 0.000 2.352 381 Y HA 0.673 5.222 4.550 -0.001 0.000 0.339 381 Y C 0.385 176.228 175.900 -0.094 0.000 0.992 381 Y CA -0.821 57.238 58.100 -0.069 0.000 1.100 381 Y CB 1.745 40.157 38.460 -0.080 0.000 1.192 381 Y HN 0.769 nan 8.280 nan 0.000 0.458 382 A N 4.270 127.121 122.820 0.053 0.000 2.273 382 A HA 0.729 5.049 4.320 -0.001 0.000 0.315 382 A C -1.072 176.409 177.584 -0.171 0.000 1.256 382 A CA -0.575 51.375 52.037 -0.146 0.000 0.851 382 A CB -0.107 18.782 19.000 -0.185 0.000 1.172 382 A HN 0.647 nan 8.150 nan 0.000 0.508 383 I N 3.050 123.470 120.570 -0.250 0.000 2.312 383 I HA 0.296 4.466 4.170 -0.001 0.000 0.290 383 I C -0.908 175.045 176.117 -0.273 0.000 1.008 383 I CA -0.050 61.166 61.300 -0.140 0.000 1.226 383 I CB 0.505 38.453 38.000 -0.087 0.000 1.371 383 I HN 0.523 nan 8.210 nan 0.000 0.468 384 Y N 6.634 126.918 120.300 -0.027 0.000 2.328 384 Y HA 0.664 5.214 4.550 -0.001 0.000 0.337 384 Y C 0.071 175.956 175.900 -0.024 0.000 1.008 384 Y CA -0.612 57.463 58.100 -0.043 0.000 1.129 384 Y CB 1.159 39.614 38.460 -0.009 0.000 1.185 384 Y HN 0.394 nan 8.280 nan 0.000 0.476 385 M N 3.400 123.049 119.600 0.081 0.000 2.393 385 M HA 0.617 5.097 4.480 -0.001 0.000 0.316 385 M C -0.551 175.780 176.300 0.051 0.000 1.087 385 M CA -0.524 54.808 55.300 0.054 0.000 0.937 385 M CB 2.255 34.858 32.600 0.006 0.000 1.668 385 M HN 0.677 nan 8.290 nan 0.000 0.438 386 S N 0.645 116.376 115.700 0.051 0.000 2.685 386 S HA 0.979 5.449 4.470 -0.001 0.000 0.282 386 S C 0.017 174.628 174.600 0.018 0.000 1.159 386 S CA -0.022 58.197 58.200 0.032 0.000 0.833 386 S CB 2.213 65.438 63.200 0.042 0.000 1.151 386 S HN 1.119 nan 8.310 nan 0.000 0.485 387 G N -0.849 107.948 108.800 -0.006 0.000 3.698 387 G HA2 0.494 4.454 3.960 -0.001 0.000 0.222 387 G HA3 0.494 4.454 3.960 -0.001 0.000 0.222 387 G C 1.051 175.913 174.900 -0.062 0.000 0.908 387 G CA 0.594 45.682 45.100 -0.020 0.000 1.077 387 G HN 2.082 nan 8.290 nan 0.000 0.709 388 G N 1.161 109.921 108.800 -0.067 0.000 2.660 388 G HA2 -0.415 3.544 3.960 -0.001 0.000 0.321 388 G HA3 -0.415 3.544 3.960 -0.001 0.000 0.321 388 G C 0.944 175.727 174.900 -0.194 0.000 1.246 388 G CA 1.205 46.244 45.100 -0.102 0.000 1.000 388 G HN 0.429 nan 8.290 nan 0.000 0.550 389 D N 0.228 120.453 120.400 -0.292 0.000 2.182 389 D HA -0.034 4.606 4.640 -0.001 0.000 0.201 389 D C 2.699 178.518 176.300 -0.802 0.000 0.986 389 D CA 1.441 55.080 54.000 -0.601 0.000 0.847 389 D CB -0.482 39.815 40.800 -0.839 0.000 0.942 389 D HN 0.284 nan 8.370 nan 0.000 0.467 390 V N 0.977 120.585 119.914 -0.509 0.000 2.295 390 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 390 V C 2.442 178.436 176.094 -0.168 0.000 1.049 390 V CA 1.158 63.302 62.300 -0.259 0.000 1.024 390 V CB -0.460 31.346 31.823 -0.029 0.000 0.648 390 V HN 0.155 nan 8.190 nan 0.000 0.447 391 L N -0.618 120.519 121.223 -0.143 0.000 2.056 391 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 391 L C 2.166 178.956 176.870 -0.132 0.000 1.078 391 L CA 1.719 56.500 54.840 -0.099 0.000 0.749 391 L CB -0.722 41.293 42.059 -0.074 0.000 0.901 391 L HN 0.175 nan 8.230 nan 0.000 0.433 392 L N 0.097 121.207 121.223 -0.190 0.000 2.081 392 L HA -0.239 4.101 4.340 -0.001 0.000 0.212 392 L C 2.198 178.960 176.870 -0.180 0.000 1.080 392 L CA 1.645 56.364 54.840 -0.202 0.000 0.754 392 L CB -1.182 40.741 42.059 -0.227 0.000 0.893 392 L HN 0.432 nan 8.230 nan 0.000 0.433 393 N N -1.779 116.812 118.700 -0.182 0.000 2.512 393 N HA -0.092 4.647 4.740 -0.001 0.000 0.183 393 N C 1.567 177.077 175.510 0.001 0.000 1.073 393 N CA 0.632 53.654 53.050 -0.047 0.000 0.911 393 N CB 0.225 38.755 38.487 0.071 0.000 0.964 393 N HN 0.177 nan 8.380 nan 0.000 0.447 394 V N -0.199 119.697 119.914 -0.030 0.000 2.436 394 V HA 0.023 4.143 4.120 -0.001 0.000 0.240 394 V C 2.031 178.116 176.094 -0.015 0.000 1.040 394 V CA 0.666 62.967 62.300 0.002 0.000 1.052 394 V CB -0.290 31.531 31.823 -0.003 0.000 0.707 394 V HN 0.225 nan 8.190 nan 0.000 0.469 395 L N 1.289 122.469 121.223 -0.072 0.000 2.187 395 L HA -0.133 4.206 4.340 -0.001 0.000 0.213 395 L C 2.421 179.179 176.870 -0.186 0.000 1.100 395 L CA 1.713 56.489 54.840 -0.107 0.000 0.765 395 L CB -0.706 41.261 42.059 -0.153 0.000 0.904 395 L HN 0.533 nan 8.230 nan 0.000 0.437 396 S N -1.127 114.439 115.700 -0.224 0.000 2.603 396 S HA -0.068 4.401 4.470 -0.001 0.000 0.229 396 S C 1.519 176.197 174.600 0.130 0.000 0.972 396 S CA 0.410 58.450 58.200 -0.266 0.000 0.935 396 S CB -0.135 62.963 63.200 -0.169 0.000 0.769 396 S HN 0.448 nan 8.310 nan 0.000 0.536 397 K N -0.211 120.264 120.400 0.124 0.000 2.355 397 K HA 0.282 4.601 4.320 -0.001 0.000 0.198 397 K C 0.008 176.715 176.600 0.179 0.000 1.039 397 K CA -0.211 56.177 56.287 0.168 0.000 1.075 397 K CB 0.321 32.910 32.500 0.148 0.000 0.870 397 K HN 0.337 nan 8.250 nan 0.000 0.540 398 C N 0.728 120.159 119.300 0.218 0.000 2.656 398 C HA 0.305 4.764 4.460 -0.001 0.000 0.391 398 C C 1.687 176.806 174.990 0.215 0.000 1.300 398 C CA -0.381 58.776 59.018 0.231 0.000 2.302 398 C CB 0.913 28.763 27.740 0.184 0.000 2.655 398 C HN 0.497 nan 8.230 nan 0.000 0.656 399 A N 0.980 123.872 122.820 0.121 0.000 2.324 399 A HA 0.439 4.759 4.320 -0.001 0.000 0.220 399 A C 1.164 178.779 177.584 0.051 0.000 1.209 399 A CA 0.533 52.575 52.037 0.008 0.000 0.918 399 A CB -0.455 18.479 19.000 -0.109 0.000 0.959 399 A HN 1.067 nan 8.150 nan 0.000 0.507 400 G N 0.196 109.061 108.800 0.109 0.000 2.272 400 G HA2 0.289 4.248 3.960 -0.001 0.000 0.247 400 G HA3 0.289 4.248 3.960 -0.001 0.000 0.247 400 G C 0.951 175.909 174.900 0.097 0.000 1.272 400 G CA 0.533 45.688 45.100 0.091 0.000 0.921 400 G HN 0.262 nan 8.290 nan 0.000 0.495 401 S N 2.283 118.019 115.700 0.061 0.000 2.393 401 S HA -0.205 4.265 4.470 -0.001 0.000 0.235 401 S C 2.113 176.766 174.600 0.088 0.000 1.061 401 S CA 1.981 60.213 58.200 0.054 0.000 1.129 401 S CB -0.192 63.028 63.200 0.034 0.000 1.011 401 S HN 0.666 nan 8.310 nan 0.000 0.436 402 K N -0.368 120.081 120.400 0.081 0.000 2.404 402 K HA 0.157 4.477 4.320 -0.001 0.000 0.194 402 K C 1.707 178.365 176.600 0.097 0.000 1.023 402 K CA -0.012 56.326 56.287 0.084 0.000 1.094 402 K CB 0.277 32.815 32.500 0.064 0.000 0.841 402 K HN 0.221 nan 8.250 nan 0.000 0.523 403 K N 0.504 120.971 120.400 0.112 0.000 2.121 403 K HA 0.047 4.367 4.320 -0.001 0.000 0.203 403 K C 0.790 177.455 176.600 0.108 0.000 1.041 403 K CA 0.130 56.476 56.287 0.097 0.000 0.969 403 K CB -0.402 32.152 32.500 0.090 0.000 0.799 403 K HN 0.033 nan 8.250 nan 0.000 0.456 404 F N 3.199 123.159 119.950 0.016 0.000 2.629 404 F HA -0.040 4.487 4.527 -0.001 0.000 0.369 404 F C 0.230 176.035 175.800 0.009 0.000 1.125 404 F CA 0.432 58.438 58.000 0.011 0.000 1.330 404 F CB 0.516 39.520 39.000 0.006 0.000 1.071 404 F HN -0.105 nan 8.300 nan 0.000 0.595 405 R N 5.006 124.905 120.500 -1.002 0.000 2.651 405 R HA 0.356 4.695 4.340 -0.001 0.000 0.278 405 R C -2.856 172.758 176.300 -1.143 0.000 1.010 405 R CA -2.370 53.306 56.100 -0.706 0.000 0.896 405 R CB 1.649 31.749 30.300 -0.334 0.000 1.211 405 R HN 0.342 nan 8.270 nan 0.000 0.456 406 P HA 0.054 nan 4.420 nan 0.000 0.268 406 P C -0.409 176.752 177.300 -0.232 0.000 1.205 406 P CA 0.101 63.025 63.100 -0.292 0.000 0.771 406 P CB 0.566 32.255 31.700 -0.019 0.000 0.858 407 A N 5.302 128.054 122.820 -0.113 0.000 2.429 407 A HA 0.277 4.597 4.320 -0.001 0.000 0.242 407 A C -1.898 175.665 177.584 -0.035 0.000 1.088 407 A CA -0.759 51.244 52.037 -0.058 0.000 0.784 407 A CB -1.553 17.467 19.000 0.034 0.000 1.038 407 A HN 0.448 nan 8.150 nan 0.000 0.501 408 P HA 0.091 nan 4.420 nan 0.000 0.267 408 P C 0.684 178.010 177.300 0.043 0.000 1.195 408 P CA 0.892 63.983 63.100 -0.016 0.000 0.773 408 P CB 0.501 32.206 31.700 0.008 0.000 0.837 409 A N 1.611 124.451 122.820 0.033 0.000 2.067 409 A HA 0.289 4.608 4.320 -0.001 0.000 0.219 409 A C 1.020 178.642 177.584 0.064 0.000 1.158 409 A CA 1.960 54.022 52.037 0.042 0.000 0.661 409 A CB -0.590 18.427 19.000 0.028 0.000 0.801 409 A HN 0.659 nan 8.150 nan 0.000 0.452 410 A N -2.177 120.701 122.820 0.097 0.000 2.593 410 A HA 0.742 5.062 4.320 -0.001 0.000 0.304 410 A C -0.021 177.664 177.584 0.168 0.000 1.233 410 A CA -0.118 51.981 52.037 0.104 0.000 0.661 410 A CB -0.333 18.713 19.000 0.077 0.000 1.338 410 A HN 1.362 nan 8.150 nan 0.000 0.495 411 A N -0.476 122.407 122.820 0.104 0.000 2.386 411 A HA 0.680 5.000 4.320 -0.001 0.000 0.248 411 A C -0.319 177.338 177.584 0.122 0.000 1.082 411 A CA 0.411 52.475 52.037 0.044 0.000 0.789 411 A CB -0.553 18.428 19.000 -0.031 0.000 1.025 411 A HN 1.852 nan 8.150 nan 0.000 0.490 412 F N -1.295 118.663 119.950 0.013 0.000 2.626 412 F HA 0.792 5.319 4.527 -0.001 0.000 0.311 412 F C -0.156 175.654 175.800 0.017 0.000 1.088 412 F CA -0.962 57.046 58.000 0.014 0.000 0.949 412 F CB 1.251 40.258 39.000 0.012 0.000 1.322 412 F HN 0.709 nan 8.300 nan 0.000 0.461 413 A N 1.624 124.541 122.820 0.162 0.000 2.312 413 A HA 0.715 5.034 4.320 -0.001 0.000 0.328 413 A C -0.395 177.318 177.584 0.216 0.000 1.158 413 A CA -1.093 50.993 52.037 0.082 0.000 0.821 413 A CB 0.754 19.796 19.000 0.070 0.000 1.170 413 A HN 0.835 nan 8.150 nan 0.000 0.490 414 R N 2.009 122.596 120.500 0.144 0.000 2.608 414 R HA 0.202 4.542 4.340 -0.001 0.000 0.277 414 R C -0.745 175.614 176.300 0.099 0.000 1.341 414 R CA -0.268 55.934 56.100 0.170 0.000 1.199 414 R CB 0.157 30.543 30.300 0.143 0.000 1.156 414 R HN 0.700 nan 8.270 nan 0.000 0.558 415 E N 0.878 121.130 120.200 0.088 0.000 2.422 415 E HA -0.008 4.341 4.350 -0.001 0.000 0.260 415 E C -0.086 176.503 176.600 -0.018 0.000 1.108 415 E CA 0.040 56.464 56.400 0.041 0.000 0.943 415 E CB 0.532 30.254 29.700 0.037 0.000 0.961 415 E HN 0.455 nan 8.360 nan 0.000 0.443 416 C N 2.876 122.148 119.300 -0.046 0.000 2.652 416 C HA 0.299 4.759 4.460 -0.001 0.000 0.412 416 C C 0.127 174.976 174.990 -0.235 0.000 1.294 416 C CA -0.403 58.540 59.018 -0.126 0.000 2.127 416 C CB -0.319 27.373 27.740 -0.080 0.000 2.691 416 C HN 0.446 nan 8.230 nan 0.000 0.615 417 R N 1.588 121.781 120.500 -0.511 0.000 2.589 417 R HA 0.586 4.926 4.340 -0.001 0.000 0.293 417 R C 0.188 176.239 176.300 -0.415 0.000 0.963 417 R CA -0.228 55.532 56.100 -0.567 0.000 0.905 417 R CB 1.216 30.997 30.300 -0.864 0.000 1.144 417 R HN 0.938 nan 8.270 nan 0.000 0.459 418 G N 1.367 110.039 108.800 -0.213 0.000 2.437 418 G HA2 0.648 4.607 3.960 -0.001 0.000 0.319 418 G HA3 0.648 4.607 3.960 -0.001 0.000 0.319 418 G C -1.013 173.899 174.900 0.020 0.000 1.158 418 G CA -0.438 44.633 45.100 -0.048 0.000 0.899 418 G HN 0.429 nan 8.290 nan 0.000 0.502 419 F N -1.005 118.913 119.950 -0.054 0.000 2.581 419 F HA 0.631 5.157 4.527 -0.001 0.000 0.311 419 F C -1.544 174.298 175.800 0.070 0.000 1.113 419 F CA -2.328 55.656 58.000 -0.028 0.000 0.935 419 F CB 0.808 39.911 39.000 0.173 0.000 1.232 419 F HN 0.392 nan 8.300 nan 0.000 0.445 420 Y N 3.532 124.005 120.300 0.288 0.000 2.336 420 Y HA 0.517 5.067 4.550 -0.001 0.000 0.331 420 Y C 0.063 176.145 175.900 0.303 0.000 1.211 420 Y CA -0.552 57.668 58.100 0.200 0.000 1.346 420 Y CB 0.654 39.161 38.460 0.079 0.000 1.271 420 Y HN 0.650 nan 8.280 nan 0.000 0.538 421 F N -1.164 118.901 119.950 0.192 0.000 2.675 421 F HA 0.817 5.343 4.527 -0.001 0.000 0.324 421 F C -1.172 174.694 175.800 0.110 0.000 1.106 421 F CA -1.705 56.389 58.000 0.157 0.000 0.970 421 F CB 1.600 40.641 39.000 0.069 0.000 1.385 421 F HN 0.220 nan 8.300 nan 0.000 0.489 422 E N 0.989 121.319 120.200 0.215 0.000 2.234 422 E HA 0.601 4.950 4.350 -0.001 0.000 0.266 422 E C -2.075 174.637 176.600 0.188 0.000 0.877 422 E CA -0.609 55.846 56.400 0.093 0.000 0.758 422 E CB 1.972 31.720 29.700 0.080 0.000 1.170 422 E HN 0.754 nan 8.360 nan 0.000 0.415 423 L N 3.413 124.729 121.223 0.154 0.000 2.317 423 L HA 0.580 4.919 4.340 -0.001 0.000 0.281 423 L C -1.240 175.727 176.870 0.161 0.000 1.024 423 L CA -0.335 54.617 54.840 0.186 0.000 0.810 423 L CB 1.584 43.760 42.059 0.196 0.000 1.240 423 L HN 0.532 nan 8.230 nan 0.000 0.427 424 Q N 2.815 122.717 119.800 0.170 0.000 2.290 424 Q HA 0.301 4.640 4.340 -0.001 0.000 0.269 424 Q C -1.138 174.903 176.000 0.068 0.000 1.016 424 Q CA -0.368 55.501 55.803 0.110 0.000 0.754 424 Q CB 1.483 30.254 28.738 0.056 0.000 1.247 424 Q HN 0.631 nan 8.270 nan 0.000 0.451 425 E N 3.980 124.169 120.200 -0.019 0.000 2.384 425 E HA 0.256 4.606 4.350 -0.001 0.000 0.266 425 E C -0.906 175.515 176.600 -0.299 0.000 1.012 425 E CA 0.082 56.219 56.400 -0.438 0.000 0.901 425 E CB 0.542 30.021 29.700 -0.369 0.000 0.967 425 E HN 0.624 nan 8.360 nan 0.000 0.435 426 L N 2.996 123.997 121.223 -0.369 0.000 2.211 426 L HA 0.444 4.783 4.340 -0.001 0.000 0.259 426 L C 0.205 176.976 176.870 -0.165 0.000 1.031 426 L CA -1.276 53.454 54.840 -0.182 0.000 0.877 426 L CB 1.196 43.193 42.059 -0.104 0.000 1.457 426 L HN 0.594 nan 8.230 nan 0.000 0.466 427 K N 0.143 120.491 120.400 -0.085 0.000 2.132 427 K HA 0.183 4.503 4.320 -0.001 0.000 0.240 427 K C -0.217 176.360 176.600 -0.038 0.000 1.036 427 K CA -0.495 55.759 56.287 -0.056 0.000 0.888 427 K CB 0.808 33.292 32.500 -0.027 0.000 1.071 427 K HN 0.483 nan 8.250 nan 0.000 0.502 428 E N 0.182 120.372 120.200 -0.016 0.000 2.383 428 E HA 0.011 4.361 4.350 -0.001 0.000 0.264 428 E C -1.130 175.484 176.600 0.023 0.000 1.050 428 E CA -0.034 56.373 56.400 0.011 0.000 0.896 428 E CB 0.831 30.538 29.700 0.012 0.000 0.982 428 E HN 0.638 nan 8.360 nan 0.000 0.424 429 D N 1.478 121.906 120.400 0.047 0.000 2.710 429 D HA 0.129 4.768 4.640 -0.001 0.000 0.276 429 D C -1.707 174.615 176.300 0.037 0.000 1.267 429 D CA -0.579 53.448 54.000 0.045 0.000 0.772 429 D CB 0.984 41.823 40.800 0.064 0.000 1.299 429 D HN 0.220 nan 8.370 nan 0.000 0.421 430 D N 0.480 120.877 120.400 -0.006 0.000 2.414 430 D HA 0.287 4.927 4.640 -0.001 0.000 0.242 430 D C -0.488 175.761 176.300 -0.086 0.000 1.129 430 D CA 0.747 54.653 54.000 -0.157 0.000 0.885 430 D CB 0.214 40.928 40.800 -0.143 0.000 1.198 430 D HN 0.337 nan 8.370 nan 0.000 0.437 431 Y N -0.776 119.350 120.300 -0.290 0.000 2.545 431 Y HA 0.650 5.200 4.550 -0.000 0.000 0.348 431 Y C -1.711 173.941 175.900 -0.414 0.000 1.002 431 Y CA -1.525 56.477 58.100 -0.164 0.000 1.039 431 Y CB 0.812 39.246 38.460 -0.043 0.000 1.271 431 Y HN 0.216 nan 8.280 nan 0.000 0.467 432 Y N 1.435 121.961 120.300 0.377 0.000 2.373 432 Y HA 0.801 5.350 4.550 -0.001 0.000 0.336 432 Y C 0.325 176.432 175.900 0.344 0.000 0.979 432 Y CA -1.069 57.202 58.100 0.285 0.000 1.080 432 Y CB 2.373 40.937 38.460 0.173 0.000 1.190 432 Y HN 1.076 nan 8.280 nan 0.000 0.446 433 G N 2.164 111.207 108.800 0.404 0.000 2.733 433 G HA2 0.804 4.763 3.960 -0.001 0.000 0.288 433 G HA3 0.804 4.763 3.960 -0.001 0.000 0.288 433 G C -1.453 173.576 174.900 0.216 0.000 1.373 433 G CA -1.070 44.237 45.100 0.344 0.000 0.895 433 G HN 0.746 nan 8.290 nan 0.000 0.479 434 I N -2.700 117.965 120.570 0.158 0.000 2.934 434 I HA 0.811 4.980 4.170 -0.001 0.000 0.306 434 I C -0.931 175.170 176.117 -0.026 0.000 1.110 434 I CA -0.838 60.464 61.300 0.004 0.000 1.019 434 I CB 2.586 40.486 38.000 -0.167 0.000 1.227 434 I HN 0.335 nan 8.210 nan 0.000 0.434 435 T N 5.288 119.801 114.554 -0.069 0.000 2.807 435 T HA 0.595 4.945 4.350 -0.001 0.000 0.279 435 T C -0.173 174.457 174.700 -0.117 0.000 0.993 435 T CA -0.465 61.580 62.100 -0.091 0.000 0.970 435 T CB 1.405 70.232 68.868 -0.069 0.000 0.950 435 T HN 0.379 nan 8.240 nan 0.000 0.441 436 L N 1.591 122.732 121.223 -0.137 0.000 2.387 436 L HA 0.488 4.828 4.340 -0.001 0.000 0.266 436 L C 1.031 177.859 176.870 -0.069 0.000 1.059 436 L CA -0.992 53.792 54.840 -0.093 0.000 0.801 436 L CB 0.985 43.024 42.059 -0.034 0.000 1.223 436 L HN 0.587 nan 8.230 nan 0.000 0.456 437 S N -0.034 115.657 115.700 -0.015 0.000 2.563 437 S HA -0.052 4.418 4.470 -0.001 0.000 0.269 437 S C -0.475 174.157 174.600 0.052 0.000 1.364 437 S CA -0.530 57.676 58.200 0.011 0.000 1.010 437 S CB 0.043 63.257 63.200 0.024 0.000 0.877 437 S HN 0.450 nan 8.310 nan 0.000 0.549 438 D N 2.009 122.440 120.400 0.053 0.000 2.472 438 D HA 0.079 4.719 4.640 -0.001 0.000 0.248 438 D C 0.200 176.593 176.300 0.154 0.000 1.174 438 D CA 0.642 54.700 54.000 0.095 0.000 0.883 438 D CB -0.203 40.632 40.800 0.059 0.000 1.149 438 D HN 0.587 nan 8.370 nan 0.000 0.488 439 D N 1.193 121.769 120.400 0.294 0.000 3.218 439 D HA -0.212 4.428 4.640 -0.001 0.000 0.213 439 D C 0.336 176.692 176.300 0.094 0.000 1.192 439 D CA 1.074 55.171 54.000 0.161 0.000 0.940 439 D CB -0.313 40.527 40.800 0.066 0.000 0.841 439 D HN 0.251 nan 8.370 nan 0.000 0.391 440 S N 2.025 117.805 115.700 0.134 0.000 2.593 440 S HA 0.183 4.652 4.470 -0.001 0.000 0.235 440 S C 0.910 175.545 174.600 0.058 0.000 1.059 440 S CA 0.615 58.877 58.200 0.105 0.000 0.953 440 S CB 0.684 63.972 63.200 0.147 0.000 0.897 440 S HN 0.598 nan 8.310 nan 0.000 0.507 441 D N 0.906 121.296 120.400 -0.017 0.000 4.235 441 D HA -0.219 4.421 4.640 -0.001 0.000 0.108 441 D C 0.066 176.402 176.300 0.060 0.000 0.447 441 D CA 0.744 54.716 54.000 -0.046 0.000 0.628 441 D CB -2.700 38.119 40.800 0.032 0.000 1.575 441 D HN 0.652 nan 8.370 nan 0.000 0.177 442 H N 0.812 119.934 119.070 0.087 0.000 2.822 442 H HA -0.184 4.372 4.556 -0.000 0.000 0.295 442 H C -0.317 175.067 175.328 0.092 0.000 1.151 442 H CA 1.421 57.498 56.048 0.048 0.000 1.151 442 H CB -1.319 28.468 29.762 0.042 0.000 1.343 442 H HN 0.541 nan 8.280 nan 0.000 0.382 443 Q N 0.064 120.018 119.800 0.256 0.000 2.413 443 Q HA 0.652 4.991 4.340 -0.001 0.000 0.276 443 Q C -0.444 175.728 176.000 0.286 0.000 1.099 443 Q CA -0.847 55.088 55.803 0.220 0.000 0.814 443 Q CB 2.759 31.575 28.738 0.130 0.000 1.379 443 Q HN 0.232 nan 8.270 nan 0.000 0.436 444 F N -1.513 118.453 119.950 0.027 0.000 2.745 444 F HA 0.669 5.196 4.527 -0.001 0.000 0.316 444 F C -2.144 173.638 175.800 -0.030 0.000 1.155 444 F CA -1.364 56.630 58.000 -0.010 0.000 0.937 444 F CB 0.961 39.941 39.000 -0.034 0.000 1.361 444 F HN 0.328 nan 8.300 nan 0.000 0.472 445 L N 2.804 124.029 121.223 0.003 0.000 2.317 445 L HA 0.574 4.914 4.340 -0.001 0.000 0.281 445 L C -0.316 176.479 176.870 -0.124 0.000 1.024 445 L CA -0.931 53.828 54.840 -0.134 0.000 0.810 445 L CB 1.689 43.733 42.059 -0.025 0.000 1.240 445 L HN 0.606 nan 8.230 nan 0.000 0.427 446 L N 1.468 122.536 121.223 -0.257 0.000 2.475 446 L HA 0.268 4.607 4.340 -0.001 0.000 0.253 446 L C 1.625 178.424 176.870 -0.120 0.000 1.198 446 L CA -0.103 54.604 54.840 -0.222 0.000 0.814 446 L CB 0.876 42.745 42.059 -0.318 0.000 1.134 446 L HN 0.839 nan 8.230 nan 0.000 0.478 447 A N 1.082 123.840 122.820 -0.102 0.000 2.076 447 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 447 A C 1.357 178.892 177.584 -0.082 0.000 1.160 447 A CA 1.852 53.843 52.037 -0.077 0.000 0.653 447 A CB -0.877 18.080 19.000 -0.072 0.000 0.801 447 A HN 0.903 nan 8.150 nan 0.000 0.455 448 N N -1.332 117.309 118.700 -0.098 0.000 2.313 448 N HA 0.128 4.868 4.740 -0.001 0.000 0.207 448 N C 0.312 175.739 175.510 -0.138 0.000 1.141 448 N CA 0.537 53.513 53.050 -0.122 0.000 0.830 448 N CB -0.168 38.245 38.487 -0.123 0.000 1.008 448 N HN 0.581 nan 8.380 nan 0.000 0.481 449 Q N -2.213 117.537 119.800 -0.084 0.000 2.324 449 Q HA -0.150 4.190 4.340 -0.001 0.000 0.200 449 Q C -0.821 175.205 176.000 0.042 0.000 0.645 449 Q CA 0.897 56.690 55.803 -0.016 0.000 1.377 449 Q CB -1.869 26.873 28.738 0.006 0.000 1.486 449 Q HN 0.296 nan 8.270 nan 0.000 0.796 450 V N 1.575 121.480 119.914 -0.014 0.000 2.655 450 V HA 0.052 4.171 4.120 -0.001 0.000 0.300 450 V C 0.781 176.843 176.094 -0.052 0.000 1.044 450 V CA 0.201 62.539 62.300 0.063 0.000 1.095 450 V CB 1.315 33.178 31.823 0.067 0.000 0.952 450 V HN 0.076 nan 8.190 nan 0.000 0.485 451 V N 6.557 126.477 119.914 0.010 0.000 2.455 451 V HA 0.352 4.472 4.120 -0.001 0.000 0.273 451 V C 0.158 176.148 176.094 -0.172 0.000 1.045 451 V CA -0.030 62.216 62.300 -0.091 0.000 0.976 451 V CB 1.188 32.998 31.823 -0.023 0.000 0.993 451 V HN 0.759 nan 8.190 nan 0.000 0.475 452 V N 2.062 121.769 119.914 -0.345 0.000 3.046 452 V HA 0.681 4.801 4.120 -0.001 0.000 0.316 452 V C -0.623 175.397 176.094 -0.122 0.000 1.104 452 V CA -1.003 61.132 62.300 -0.276 0.000 1.006 452 V CB 1.892 33.448 31.823 -0.444 0.000 1.058 452 V HN 0.829 nan 8.190 nan 0.000 0.440 453 H N 1.025 120.088 119.070 -0.011 0.000 2.479 453 H HA 0.863 5.419 4.556 -0.001 0.000 0.335 453 H C -0.268 175.208 175.328 0.248 0.000 1.142 453 H CA 0.325 56.398 56.048 0.042 0.000 1.234 453 H CB 1.713 31.398 29.762 -0.129 0.000 1.503 453 H HN 1.302 nan 8.280 nan 0.000 0.510 454 A N 3.571 126.154 122.820 -0.394 0.000 2.437 454 A HA 0.461 4.781 4.320 -0.001 0.000 0.293 454 A C -0.573 176.706 177.584 -0.509 0.000 1.038 454 A CA -0.677 51.268 52.037 -0.154 0.000 0.708 454 A CB 0.122 19.254 19.000 0.219 0.000 1.251 454 A HN 0.821 nan 8.150 nan 0.000 0.409 700 G N 0.000 108.745 108.800 -0.092 0.000 5.446 700 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 700 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 700 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 700 G HN 0.000 nan 8.290 nan 0.000 0.925