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 2v6a_1_E DATA FIRST_RESID 11 DATA SEQUENCE AGFKAGVKDY RLTYYTPDYV VRDTDILAAF RMTPQPGVPP EECGAAVAAE DATA SEQUENCE SSTGTWTTVW TDGLTSLDRY KGRCYDIEPV PGEDNQYIAY VAYXIDLFEE DATA SEQUENCE GSVTNMFTSI VGNVFGFKAL RALRLEDLRI PPAYVKTFVG XPHGIQVERD DATA SEQUENCE KLNKYGRGLL GCTIKPKLGL SAKNYGRAVY ECLRGGLDFT XDDENVNSQP DATA SEQUENCE FMRWRDRFLF VAEAIYKAQA ETGEVKGHYL NATAGTCEEM MKRAVXAKEL DATA SEQUENCE GVPIIMHDYL TGGFTANTSL AIYCRDNGLL LHIHRAMHAV IDRQRNHGIH DATA SEQUENCE FRVLAKALRM SGGDHLHSGT AVGKLEGERE VTLSFVDLMR DDYVEKDRSR DATA SEQUENCE GIYFTQDWXS MPGVMPVASG GIHVWHMPAL VEIFGDDACL QFGGGTLGHP DATA SEQUENCE WGNAPGAAAN RVALEACTQA RNEGRDLARE GGDVIRSAcK WSPELAAAcE DATA SEQUENCE VWKEIKFEFD TIDKL 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.613 177.584 0.049 0.000 1.274 11 A CA 0.000 52.053 52.037 0.027 0.000 0.836 11 A CB 0.000 19.011 19.000 0.018 0.000 0.831 12 G N -0.900 107.935 108.800 0.058 0.000 3.013 12 G HA2 0.530 4.490 3.960 0.000 0.000 0.278 12 G HA3 0.530 4.490 3.960 0.000 0.000 0.278 12 G C -0.913 174.084 174.900 0.160 0.000 1.353 12 G CA -0.600 44.560 45.100 0.099 0.000 1.043 12 G HN 0.694 nan 8.290 nan 0.000 0.523 13 F N 1.021 120.993 119.950 0.037 0.000 2.424 13 F HA 0.564 5.091 4.527 0.000 0.000 0.356 13 F C 0.321 176.136 175.800 0.026 0.000 1.110 13 F CA -1.085 56.947 58.000 0.053 0.000 1.161 13 F CB 1.058 40.119 39.000 0.102 0.000 1.115 13 F HN 0.232 nan 8.300 nan 0.000 0.507 14 K N 6.364 126.501 120.400 -0.439 0.000 2.507 14 K HA 0.679 4.999 4.320 0.000 0.000 0.253 14 K C -0.885 175.308 176.600 -0.677 0.000 0.969 14 K CA -0.714 55.256 56.287 -0.528 0.000 0.908 14 K CB 1.015 33.386 32.500 -0.215 0.000 1.127 14 K HN 0.801 nan 8.250 nan 0.000 0.437 15 A N 2.814 125.090 122.820 -0.906 0.000 2.445 15 A HA 0.604 4.924 4.320 0.000 0.000 0.242 15 A C 0.510 177.961 177.584 -0.222 0.000 1.075 15 A CA 0.890 52.628 52.037 -0.497 0.000 0.777 15 A CB 0.034 18.845 19.000 -0.316 0.000 1.013 15 A HN 1.066 nan 8.150 nan 0.000 0.493 16 G N -0.712 108.008 108.800 -0.134 0.000 2.355 16 G HA2 0.324 4.284 3.960 0.000 0.000 0.619 16 G HA3 0.324 4.284 3.960 0.000 0.000 0.619 16 G C -0.919 173.912 174.900 -0.116 0.000 1.337 16 G CA -0.447 44.591 45.100 -0.104 0.000 0.993 16 G HN 1.419 nan 8.290 nan 0.000 0.599 17 V N 1.522 121.393 119.914 -0.072 0.000 2.498 17 V HA 0.622 4.742 4.120 0.000 0.000 0.279 17 V C 0.719 176.776 176.094 -0.061 0.000 1.048 17 V CA 0.637 62.897 62.300 -0.066 0.000 0.967 17 V CB 1.046 32.895 31.823 0.044 0.000 0.988 17 V HN 1.053 nan 8.190 nan 0.000 0.473 18 K N 1.962 122.307 120.400 -0.093 0.000 2.433 18 K HA 0.620 4.940 4.320 0.000 0.000 0.252 18 K C -1.381 175.159 176.600 -0.101 0.000 1.015 18 K CA -1.094 55.152 56.287 -0.068 0.000 0.860 18 K CB 1.611 34.083 32.500 -0.047 0.000 1.359 18 K HN 0.318 nan 8.250 nan 0.000 0.452 19 D N 0.920 121.295 120.400 -0.042 0.000 2.424 19 D HA 0.042 4.682 4.640 0.000 0.000 0.244 19 D C 0.550 176.871 176.300 0.035 0.000 1.134 19 D CA 0.162 54.156 54.000 -0.009 0.000 0.881 19 D CB 0.241 41.064 40.800 0.038 0.000 1.191 19 D HN 0.446 nan 8.370 nan 0.000 0.445 20 Y N 1.535 121.890 120.300 0.091 0.000 2.256 20 Y HA -0.229 4.321 4.550 0.000 0.000 0.288 20 Y C 2.394 178.413 175.900 0.198 0.000 1.155 20 Y CA 1.250 59.443 58.100 0.155 0.000 1.203 20 Y CB -0.255 38.236 38.460 0.051 0.000 0.980 20 Y HN 0.467 nan 8.280 nan 0.000 0.530 21 R N 0.456 121.118 120.500 0.271 0.000 2.200 21 R HA -0.146 4.194 4.340 0.000 0.000 0.234 21 R C 1.654 178.071 176.300 0.195 0.000 1.127 21 R CA 1.651 57.888 56.100 0.228 0.000 0.989 21 R CB -1.117 29.261 30.300 0.130 0.000 0.869 21 R HN 0.358 nan 8.270 nan 0.000 0.459 22 L N 0.798 122.102 121.223 0.135 0.000 2.265 22 L HA -0.066 4.274 4.340 0.000 0.000 0.215 22 L C 1.399 178.281 176.870 0.020 0.000 1.117 22 L CA 1.367 56.249 54.840 0.070 0.000 0.782 22 L CB -0.177 41.907 42.059 0.040 0.000 0.914 22 L HN 0.323 nan 8.230 nan 0.000 0.441 23 T N -3.368 111.193 114.554 0.012 0.000 2.987 23 T HA 0.067 4.417 4.350 0.000 0.000 0.248 23 T C 0.891 175.377 174.700 -0.356 0.000 0.997 23 T CA 0.189 62.146 62.100 -0.238 0.000 1.013 23 T CB 0.180 68.799 68.868 -0.415 0.000 1.077 23 T HN 0.103 nan 8.240 nan 0.000 0.483 24 Y N -0.220 120.125 120.300 0.075 0.000 2.481 24 Y HA 0.434 4.984 4.550 0.000 0.000 0.247 24 Y C -0.130 175.825 175.900 0.091 0.000 1.151 24 Y CA -1.165 56.962 58.100 0.044 0.000 1.238 24 Y CB 0.551 39.033 38.460 0.036 0.000 1.179 24 Y HN 0.168 nan 8.280 nan 0.000 0.524 25 Y N 2.232 122.582 120.300 0.084 0.000 2.417 25 Y HA 0.431 4.981 4.550 0.000 0.000 0.336 25 Y C -0.030 175.891 175.900 0.035 0.000 0.961 25 Y CA -1.558 56.572 58.100 0.050 0.000 1.215 25 Y CB 0.686 39.169 38.460 0.039 0.000 1.120 25 Y HN 0.040 nan 8.280 nan 0.000 0.499 26 T N 5.432 119.810 114.554 -0.293 0.000 3.317 26 T HA 0.289 4.639 4.350 0.000 0.000 0.361 26 T C -2.424 172.140 174.700 -0.228 0.000 1.499 26 T CA -1.790 60.162 62.100 -0.247 0.000 1.529 26 T CB 1.112 69.912 68.868 -0.114 0.000 0.997 26 T HN 0.460 nan 8.240 nan 0.000 0.624 27 P HA 0.105 nan 4.420 nan 0.000 0.237 27 P C 0.243 177.517 177.300 -0.042 0.000 1.178 27 P CA 0.517 63.473 63.100 -0.240 0.000 0.766 27 P CB 0.268 31.757 31.700 -0.352 0.000 0.876 28 D N -1.657 118.719 120.400 -0.039 0.000 2.339 28 D HA -0.004 4.636 4.640 0.000 0.000 0.217 28 D C 0.378 176.698 176.300 0.034 0.000 1.050 28 D CA -0.215 53.783 54.000 -0.002 0.000 0.856 28 D CB -0.557 40.232 40.800 -0.019 0.000 0.922 28 D HN 0.172 nan 8.370 nan 0.000 0.518 29 Y N 1.605 121.869 120.300 -0.061 0.000 2.526 29 Y HA 0.104 4.654 4.550 0.000 0.000 0.330 29 Y C -0.123 175.709 175.900 -0.114 0.000 1.156 29 Y CA -0.240 57.811 58.100 -0.081 0.000 1.419 29 Y CB 0.583 38.998 38.460 -0.075 0.000 1.250 29 Y HN -0.336 nan 8.280 nan 0.000 0.540 30 V N 8.672 128.151 119.914 -0.724 0.000 2.348 30 V HA 0.186 4.306 4.120 0.000 0.000 0.270 30 V C -0.190 175.248 176.094 -1.093 0.000 1.037 30 V CA -0.776 61.126 62.300 -0.663 0.000 0.872 30 V CB 0.474 32.060 31.823 -0.394 0.000 1.002 30 V HN 0.735 nan 8.190 nan 0.000 0.464 31 V N 4.377 123.792 119.914 -0.832 0.000 2.763 31 V HA 0.368 4.488 4.120 0.000 0.000 0.306 31 V C 0.464 176.324 176.094 -0.390 0.000 1.059 31 V CA -0.412 61.497 62.300 -0.652 0.000 1.138 31 V CB 0.175 31.707 31.823 -0.485 0.000 0.940 31 V HN 0.833 nan 8.190 nan 0.000 0.489 32 R N 2.795 123.162 120.500 -0.222 0.000 2.500 32 R HA 0.331 4.671 4.340 0.000 0.000 0.277 32 R C 0.254 176.506 176.300 -0.079 0.000 1.026 32 R CA -0.617 55.410 56.100 -0.121 0.000 1.058 32 R CB 0.813 31.088 30.300 -0.042 0.000 1.078 32 R HN 0.769 nan 8.270 nan 0.000 0.509 33 D N 0.538 120.901 120.400 -0.062 0.000 2.350 33 D HA -0.092 4.548 4.640 0.000 0.000 0.216 33 D C 1.388 177.671 176.300 -0.027 0.000 0.968 33 D CA 1.357 55.330 54.000 -0.044 0.000 0.894 33 D CB 0.167 40.949 40.800 -0.029 0.000 0.909 33 D HN 0.627 nan 8.370 nan 0.000 0.520 34 T N -2.852 111.695 114.554 -0.012 0.000 3.040 34 T HA 0.045 4.395 4.350 0.000 0.000 0.250 34 T C 0.509 175.217 174.700 0.013 0.000 1.058 34 T CA -0.524 61.583 62.100 0.011 0.000 0.988 34 T CB 0.412 69.299 68.868 0.032 0.000 0.993 34 T HN -0.235 nan 8.240 nan 0.000 0.519 35 D N 1.778 122.183 120.400 0.010 0.000 2.414 35 D HA 0.320 4.960 4.640 0.000 0.000 0.242 35 D C -0.157 176.132 176.300 -0.017 0.000 1.129 35 D CA -0.398 53.628 54.000 0.043 0.000 0.885 35 D CB 0.676 41.513 40.800 0.062 0.000 1.198 35 D HN 0.182 nan 8.370 nan 0.000 0.437 36 I N 2.039 122.619 120.570 0.018 0.000 2.395 36 I HA 0.131 4.301 4.170 0.000 0.000 0.289 36 I C 0.113 176.259 176.117 0.048 0.000 1.023 36 I CA -0.086 61.155 61.300 -0.097 0.000 1.350 36 I CB 0.470 38.262 38.000 -0.347 0.000 1.409 36 I HN 0.058 nan 8.210 nan 0.000 0.507 37 L N 6.058 127.177 121.223 -0.174 0.000 2.334 37 L HA 0.881 5.221 4.340 0.000 0.000 0.276 37 L C -0.079 176.667 176.870 -0.205 0.000 1.014 37 L CA -0.777 53.963 54.840 -0.166 0.000 0.815 37 L CB 1.595 43.352 42.059 -0.503 0.000 1.268 37 L HN 0.664 nan 8.230 nan 0.000 0.428 38 A N 1.962 124.870 122.820 0.146 0.000 2.386 38 A HA 0.890 5.210 4.320 0.000 0.000 0.311 38 A C -0.737 176.928 177.584 0.134 0.000 1.068 38 A CA -0.552 51.516 52.037 0.052 0.000 0.743 38 A CB 1.746 20.724 19.000 -0.037 0.000 1.258 38 A HN 0.751 nan 8.150 nan 0.000 0.429 39 A N 1.698 124.462 122.820 -0.094 0.000 2.267 39 A HA 0.729 5.049 4.320 0.000 0.000 0.315 39 A C -1.156 176.066 177.584 -0.602 0.000 1.297 39 A CA -0.282 51.467 52.037 -0.482 0.000 0.865 39 A CB -0.102 18.427 19.000 -0.785 0.000 1.165 39 A HN 0.619 nan 8.150 nan 0.000 0.513 40 F N 1.338 121.078 119.950 -0.350 0.000 2.436 40 F HA 0.502 5.029 4.527 0.000 0.000 0.340 40 F C 0.906 176.551 175.800 -0.259 0.000 1.113 40 F CA -0.371 57.468 58.000 -0.269 0.000 1.022 40 F CB 1.735 40.590 39.000 -0.242 0.000 1.128 40 F HN 0.605 nan 8.300 nan 0.000 0.466 41 R N 5.184 125.677 120.500 -0.012 0.000 2.196 41 R HA 0.453 4.793 4.340 0.000 0.000 0.340 41 R C -0.972 175.343 176.300 0.024 0.000 1.043 41 R CA -0.309 55.791 56.100 -0.001 0.000 0.883 41 R CB 0.555 30.859 30.300 0.006 0.000 1.078 41 R HN 0.860 nan 8.270 nan 0.000 0.462 42 M N 3.747 123.368 119.600 0.035 0.000 2.294 42 M HA 0.308 4.788 4.480 0.000 0.000 0.335 42 M C -1.199 175.153 176.300 0.086 0.000 1.079 42 M CA -0.274 55.031 55.300 0.007 0.000 0.982 42 M CB 2.190 34.763 32.600 -0.044 0.000 1.651 42 M HN 0.452 nan 8.290 nan 0.000 0.437 43 T N 6.093 120.684 114.554 0.061 0.000 3.053 43 T HA 0.452 4.802 4.350 0.000 0.000 0.363 43 T C -2.643 172.097 174.700 0.067 0.000 1.239 43 T CA -1.153 61.002 62.100 0.092 0.000 1.071 43 T CB 0.627 69.542 68.868 0.077 0.000 1.089 43 T HN 0.434 nan 8.240 nan 0.000 0.527 44 P HA 0.142 nan 4.420 nan 0.000 0.272 44 P C 0.155 177.478 177.300 0.038 0.000 1.223 44 P CA -0.596 62.517 63.100 0.023 0.000 0.784 44 P CB 0.556 32.247 31.700 -0.014 0.000 0.923 45 Q N 2.497 122.311 119.800 0.024 0.000 2.432 45 Q HA 0.117 4.457 4.340 0.000 0.000 0.264 45 Q C -1.896 174.119 176.000 0.025 0.000 1.035 45 Q CA -1.223 54.596 55.803 0.027 0.000 0.908 45 Q CB -0.655 28.097 28.738 0.024 0.000 1.280 45 Q HN 0.362 nan 8.270 nan 0.000 0.455 46 P HA -0.069 nan 4.420 nan 0.000 0.264 46 P C 0.563 177.873 177.300 0.017 0.000 1.183 46 P CA 0.979 64.094 63.100 0.025 0.000 0.763 46 P CB 0.296 32.009 31.700 0.022 0.000 0.807 47 G N 1.433 110.242 108.800 0.014 0.000 2.179 47 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 47 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 47 G C -0.064 174.836 174.900 -0.001 0.000 0.977 47 G CA 0.016 45.120 45.100 0.007 0.000 0.641 47 G HN 0.547 nan 8.290 nan 0.000 0.533 48 V N 2.430 122.339 119.914 -0.007 0.000 2.348 48 V HA 0.446 4.566 4.120 0.000 0.000 0.270 48 V C -1.601 174.452 176.094 -0.070 0.000 1.037 48 V CA -1.653 60.631 62.300 -0.025 0.000 0.872 48 V CB 1.317 33.130 31.823 -0.018 0.000 1.002 48 V HN 0.126 nan 8.190 nan 0.000 0.464 49 P HA 0.137 nan 4.420 nan 0.000 0.268 49 P C -1.820 175.327 177.300 -0.255 0.000 1.204 49 P CA -1.219 61.791 63.100 -0.149 0.000 0.768 49 P CB 0.250 31.877 31.700 -0.123 0.000 0.842 50 P HA -0.204 nan 4.420 nan 0.000 0.216 50 P C 0.947 177.958 177.300 -0.481 0.000 1.150 50 P CA 1.621 64.354 63.100 -0.613 0.000 0.843 50 P CB 0.176 31.182 31.700 -1.156 0.000 0.787 51 E N 0.090 119.996 120.200 -0.490 0.000 2.085 51 E HA -0.203 4.147 4.350 0.000 0.000 0.194 51 E C 2.106 178.447 176.600 -0.432 0.000 0.994 51 E CA 1.281 57.269 56.400 -0.687 0.000 0.801 51 E CB -0.800 28.430 29.700 -0.784 0.000 0.743 51 E HN 0.300 nan 8.360 nan 0.000 0.453 52 E N -0.106 119.939 120.200 -0.257 0.000 2.107 52 E HA -0.094 4.256 4.350 0.000 0.000 0.191 52 E C 1.727 178.247 176.600 -0.133 0.000 0.982 52 E CA 0.996 57.329 56.400 -0.110 0.000 0.809 52 E CB -0.415 29.262 29.700 -0.040 0.000 0.756 52 E HN 0.256 nan 8.360 nan 0.000 0.459 53 C N -0.204 118.977 119.300 -0.198 0.000 2.432 53 C HA 0.006 4.466 4.460 0.000 0.000 0.277 53 C C 2.631 177.437 174.990 -0.307 0.000 1.249 53 C CA 1.143 60.020 59.018 -0.235 0.000 1.725 53 C CB -1.325 26.282 27.740 -0.223 0.000 2.028 53 C HN 0.692 nan 8.230 nan 0.000 0.477 54 G N 0.206 108.833 108.800 -0.288 0.000 2.418 54 G HA2 -0.079 3.881 3.960 0.000 0.000 0.217 54 G HA3 -0.079 3.881 3.960 0.000 0.000 0.217 54 G C 1.879 176.644 174.900 -0.226 0.000 1.158 54 G CA 1.092 46.039 45.100 -0.254 0.000 0.771 54 G HN 0.625 nan 8.290 nan 0.000 0.545 55 A N 1.155 123.880 122.820 -0.158 0.000 1.902 55 A HA 0.262 4.582 4.320 0.000 0.000 0.217 55 A C 2.819 180.203 177.584 -0.333 0.000 1.181 55 A CA 2.242 54.245 52.037 -0.057 0.000 0.623 55 A CB -0.772 18.299 19.000 0.118 0.000 0.818 55 A HN 0.791 nan 8.150 nan 0.000 0.443 56 A N -0.556 121.937 122.820 -0.544 0.000 1.902 56 A HA -0.017 4.303 4.320 0.000 0.000 0.217 56 A C 2.241 179.225 177.584 -1.000 0.000 1.181 56 A CA 1.827 53.165 52.037 -1.165 0.000 0.623 56 A CB -0.953 17.509 19.000 -0.896 0.000 0.818 56 A HN 0.385 nan 8.150 nan 0.000 0.443 57 V N -0.160 119.306 119.914 -0.746 0.000 2.295 57 V HA -0.256 3.864 4.120 0.000 0.000 0.246 57 V C 3.076 178.841 176.094 -0.548 0.000 1.049 57 V CA 1.998 63.852 62.300 -0.742 0.000 1.024 57 V CB -1.249 30.073 31.823 -0.834 0.000 0.648 57 V HN 0.626 nan 8.190 nan 0.000 0.447 58 A N -0.080 122.492 122.820 -0.414 0.000 1.908 58 A HA -0.150 4.170 4.320 0.000 0.000 0.218 58 A C 2.424 179.792 177.584 -0.360 0.000 1.181 58 A CA 2.265 54.141 52.037 -0.268 0.000 0.627 58 A CB -0.832 18.091 19.000 -0.129 0.000 0.818 58 A HN 0.578 nan 8.150 nan 0.000 0.445 59 A N -0.565 121.826 122.820 -0.716 0.000 1.858 59 A HA -0.137 4.183 4.320 0.000 0.000 0.216 59 A C 1.879 179.131 177.584 -0.554 0.000 1.190 59 A CA 1.583 52.933 52.037 -1.144 0.000 0.617 59 A CB -0.390 17.839 19.000 -1.285 0.000 0.827 59 A HN 0.477 nan 8.150 nan 0.000 0.443 60 E N 0.256 120.146 120.200 -0.516 0.000 2.502 60 E HA -0.022 4.328 4.350 0.000 0.000 0.194 60 E C 1.371 177.885 176.600 -0.144 0.000 1.062 60 E CA 0.844 57.072 56.400 -0.286 0.000 0.867 60 E CB -0.017 29.419 29.700 -0.440 0.000 0.888 60 E HN 0.711 nan 8.360 nan 0.000 0.510 61 S N -0.817 114.808 115.700 -0.124 0.000 2.572 61 S HA 0.134 4.604 4.470 0.000 0.000 0.228 61 S C 1.358 176.033 174.600 0.127 0.000 0.963 61 S CA 0.261 58.487 58.200 0.044 0.000 0.939 61 S CB 0.303 63.594 63.200 0.153 0.000 0.804 61 S HN 0.139 nan 8.310 nan 0.000 0.480 62 S N 1.332 117.067 115.700 0.058 0.000 4.567 62 S HA 0.163 4.633 4.470 0.000 0.000 0.167 62 S C 1.314 175.936 174.600 0.038 0.000 1.007 62 S CA 0.569 58.824 58.200 0.092 0.000 1.212 62 S CB -0.217 63.097 63.200 0.191 0.000 1.741 62 S HN 0.526 nan 8.310 nan 0.000 0.689 63 T N -1.000 113.591 114.554 0.062 0.000 2.986 63 T HA 0.492 4.842 4.350 0.000 0.000 0.264 63 T C 0.777 175.529 174.700 0.086 0.000 0.964 63 T CA 0.395 62.547 62.100 0.087 0.000 0.895 63 T CB 0.221 69.196 68.868 0.180 0.000 1.163 63 T HN 0.747 nan 8.240 nan 0.000 0.517 64 G N 0.242 109.052 108.800 0.016 0.000 2.434 64 G HA2 0.578 4.538 3.960 0.000 0.000 0.330 64 G HA3 0.578 4.538 3.960 0.000 0.000 0.330 64 G C -0.879 174.078 174.900 0.096 0.000 1.155 64 G CA -0.296 44.841 45.100 0.061 0.000 0.917 64 G HN 0.250 nan 8.290 nan 0.000 0.493 65 T N -1.004 113.638 114.554 0.146 0.000 2.676 65 T HA 0.426 4.776 4.350 0.000 0.000 0.269 65 T C 0.661 175.496 174.700 0.225 0.000 0.952 65 T CA -0.466 61.767 62.100 0.223 0.000 1.040 65 T CB 0.763 69.719 68.868 0.146 0.000 1.352 65 T HN 0.672 nan 8.240 nan 0.000 0.554 66 W N 0.650 122.038 121.300 0.146 0.000 2.800 66 W HA 0.306 4.966 4.660 0.000 0.000 0.249 66 W C 0.305 176.788 176.519 -0.060 0.000 1.294 66 W CA 0.338 57.719 57.345 0.060 0.000 1.402 66 W CB -0.985 28.537 29.460 0.102 0.000 1.126 66 W HN 0.514 nan 8.180 nan 0.000 0.652 67 T N 0.914 114.995 114.554 -0.789 0.000 2.883 67 T HA 0.341 4.691 4.350 0.000 0.000 0.296 67 T C -0.497 173.970 174.700 -0.388 0.000 1.117 67 T CA -0.311 61.356 62.100 -0.722 0.000 1.006 67 T CB 1.876 69.942 68.868 -1.336 0.000 1.191 67 T HN -0.222 nan 8.240 nan 0.000 0.508 68 T N 2.578 117.016 114.554 -0.192 0.000 2.870 68 T HA 0.458 4.808 4.350 0.000 0.000 0.300 68 T C 0.227 174.991 174.700 0.107 0.000 0.989 68 T CA -0.397 61.698 62.100 -0.008 0.000 1.139 68 T CB 0.197 69.102 68.868 0.062 0.000 0.920 68 T HN 0.653 nan 8.240 nan 0.000 0.537 69 V N 3.062 122.994 119.914 0.029 0.000 2.547 69 V HA 0.485 4.605 4.120 0.000 0.000 0.299 69 V C 1.189 177.130 176.094 -0.255 0.000 1.040 69 V CA -1.136 61.097 62.300 -0.112 0.000 0.913 69 V CB 1.269 32.940 31.823 -0.253 0.000 0.992 69 V HN 1.043 nan 8.190 nan 0.000 0.449 70 W N 2.390 123.246 121.300 -0.740 0.000 2.425 70 W HA -0.086 4.574 4.660 -0.000 0.000 0.277 70 W C 1.469 177.750 176.519 -0.397 0.000 1.231 70 W CA 1.397 58.140 57.345 -1.003 0.000 1.248 70 W CB -1.700 26.851 29.460 -1.514 0.000 1.117 70 W HN 0.754 nan 8.180 nan 0.000 0.568 71 T N -0.955 112.974 114.554 -1.041 0.000 2.929 71 T HA -0.214 4.136 4.350 0.000 0.000 0.271 71 T C 1.135 175.617 174.700 -0.364 0.000 1.085 71 T CA 1.574 63.117 62.100 -0.928 0.000 1.125 71 T CB -0.632 67.606 68.868 -1.051 0.000 0.874 71 T HN -0.091 nan 8.240 nan 0.000 0.494 72 D N 2.086 122.342 120.400 -0.240 0.000 2.172 72 D HA -0.065 4.575 4.640 0.000 0.000 0.196 72 D C 2.328 178.608 176.300 -0.033 0.000 0.999 72 D CA 1.459 55.403 54.000 -0.093 0.000 0.856 72 D CB -0.934 39.847 40.800 -0.032 0.000 0.934 72 D HN 0.607 nan 8.370 nan 0.000 0.453 73 G N 0.053 108.852 108.800 -0.002 0.000 2.509 73 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 73 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 73 G C 1.599 176.528 174.900 0.049 0.000 1.124 73 G CA 0.066 45.197 45.100 0.052 0.000 0.776 73 G HN 0.287 nan 8.290 nan 0.000 0.547 74 L N -0.308 120.930 121.223 0.024 0.000 2.418 74 L HA 0.165 4.505 4.340 0.000 0.000 0.218 74 L C 1.691 178.574 176.870 0.022 0.000 1.125 74 L CA 0.431 55.288 54.840 0.029 0.000 0.835 74 L CB 0.011 42.075 42.059 0.007 0.000 0.953 74 L HN 0.216 nan 8.230 nan 0.000 0.454 75 T N -2.397 112.169 114.554 0.021 0.000 2.718 75 T HA 0.287 4.637 4.350 0.000 0.000 0.267 75 T C -0.415 174.340 174.700 0.091 0.000 0.957 75 T CA -0.454 61.688 62.100 0.069 0.000 1.025 75 T CB 1.962 70.863 68.868 0.054 0.000 1.355 75 T HN -0.139 nan 8.240 nan 0.000 0.572 76 S N 1.631 117.426 115.700 0.158 0.000 2.577 76 S HA 0.351 4.821 4.470 0.000 0.000 0.294 76 S C 0.904 175.559 174.600 0.092 0.000 1.161 76 S CA -0.699 57.544 58.200 0.072 0.000 1.143 76 S CB 0.200 63.395 63.200 -0.010 0.000 0.991 76 S HN 0.575 nan 8.310 nan 0.000 0.475 77 L N 4.352 125.608 121.223 0.055 0.000 2.127 77 L HA -0.016 4.324 4.340 0.000 0.000 0.211 77 L C 1.747 178.593 176.870 -0.040 0.000 1.089 77 L CA 1.929 56.791 54.840 0.036 0.000 0.757 77 L CB -0.462 41.585 42.059 -0.019 0.000 0.899 77 L HN 0.586 nan 8.230 nan 0.000 0.434 78 D N -0.895 119.458 120.400 -0.079 0.000 2.133 78 D HA -0.243 4.397 4.640 0.000 0.000 0.195 78 D C 2.318 178.526 176.300 -0.154 0.000 0.997 78 D CA 1.187 55.118 54.000 -0.115 0.000 0.840 78 D CB -0.093 40.653 40.800 -0.091 0.000 0.947 78 D HN 0.307 nan 8.370 nan 0.000 0.452 79 R N -0.930 119.435 120.500 -0.226 0.000 2.090 79 R HA -0.117 4.223 4.340 0.000 0.000 0.228 79 R C 1.462 177.468 176.300 -0.490 0.000 1.110 79 R CA 1.076 56.917 56.100 -0.432 0.000 0.973 79 R CB 0.017 29.889 30.300 -0.714 0.000 0.869 79 R HN 0.245 nan 8.270 nan 0.000 0.440 80 Y N 0.450 120.728 120.300 -0.036 0.000 2.498 80 Y HA 0.144 4.694 4.550 0.000 0.000 0.259 80 Y C 0.183 176.076 175.900 -0.012 0.000 1.086 80 Y CA -0.240 57.844 58.100 -0.027 0.000 1.287 80 Y CB 0.186 38.630 38.460 -0.027 0.000 1.146 80 Y HN -0.059 nan 8.280 nan 0.000 0.523 81 K N 1.222 121.679 120.400 0.095 0.000 2.382 81 K HA 0.339 4.659 4.320 0.000 0.000 0.275 81 K C 0.625 177.260 176.600 0.059 0.000 1.009 81 K CA 0.024 56.387 56.287 0.126 0.000 0.970 81 K CB 0.640 33.136 32.500 -0.007 0.000 0.934 81 K HN 0.127 nan 8.250 nan 0.000 0.479 82 G N 2.429 111.301 108.800 0.120 0.000 2.527 82 G HA2 0.204 4.164 3.960 0.000 0.000 0.248 82 G HA3 0.204 4.164 3.960 0.000 0.000 0.248 82 G C -0.780 174.092 174.900 -0.047 0.000 1.231 82 G CA -0.863 44.182 45.100 -0.092 0.000 0.838 82 G HN 0.650 nan 8.290 nan 0.000 0.570 83 R N 0.262 120.653 120.500 -0.180 0.000 2.502 83 R HA 0.274 4.614 4.340 0.000 0.000 0.298 83 R C -1.007 175.319 176.300 0.044 0.000 1.018 83 R CA -0.638 55.405 56.100 -0.095 0.000 0.899 83 R CB 1.737 31.834 30.300 -0.338 0.000 1.181 83 R HN 0.536 nan 8.270 nan 0.000 0.444 84 C N 5.136 124.496 119.300 0.100 0.000 2.540 84 C HA 0.211 4.671 4.460 0.000 0.000 0.377 84 C C 1.006 176.120 174.990 0.206 0.000 1.274 84 C CA -0.371 58.737 59.018 0.150 0.000 1.718 84 C CB -1.126 26.720 27.740 0.177 0.000 2.391 84 C HN 0.990 nan 8.230 nan 0.000 0.565 85 Y N 2.095 122.489 120.300 0.156 0.000 2.445 85 Y HA 0.521 5.071 4.550 0.000 0.000 0.247 85 Y C 0.138 176.118 175.900 0.133 0.000 1.129 85 Y CA -0.427 57.736 58.100 0.105 0.000 1.251 85 Y CB 0.030 38.599 38.460 0.181 0.000 1.176 85 Y HN 0.530 nan 8.280 nan 0.000 0.522 86 D N 0.661 120.997 120.400 -0.107 0.000 2.878 86 D HA 0.435 5.075 4.640 0.000 0.000 0.211 86 D C -1.663 174.751 176.300 0.190 0.000 1.271 86 D CA -0.317 53.703 54.000 0.034 0.000 0.845 86 D CB 1.780 42.489 40.800 -0.151 0.000 1.679 86 D HN 0.202 nan 8.370 nan 0.000 0.536 87 I N 2.842 123.544 120.570 0.220 0.000 2.466 87 I HA 0.330 4.500 4.170 0.000 0.000 0.289 87 I C -0.543 175.703 176.117 0.215 0.000 1.026 87 I CA -0.720 60.695 61.300 0.191 0.000 1.078 87 I CB 1.935 39.975 38.000 0.068 0.000 1.249 87 I HN 0.286 nan 8.210 nan 0.000 0.429 88 E N 7.592 127.943 120.200 0.251 0.000 2.210 88 E HA 0.533 4.883 4.350 0.000 0.000 0.266 88 E C -2.820 173.907 176.600 0.211 0.000 0.883 88 E CA -2.227 54.304 56.400 0.217 0.000 0.761 88 E CB 1.860 31.682 29.700 0.203 0.000 1.156 88 E HN 0.161 nan 8.360 nan 0.000 0.412 89 P HA -0.003 nan 4.420 nan 0.000 0.272 89 P C -0.307 176.940 177.300 -0.089 0.000 1.223 89 P CA -0.432 62.631 63.100 -0.061 0.000 0.784 89 P CB 0.876 32.543 31.700 -0.055 0.000 0.923 90 V N 4.402 124.200 119.914 -0.194 0.000 2.364 90 V HA 0.214 4.334 4.120 0.000 0.000 0.272 90 V C -1.993 174.040 176.094 -0.101 0.000 1.036 90 V CA -1.811 60.427 62.300 -0.103 0.000 0.880 90 V CB 0.565 32.337 31.823 -0.086 0.000 0.991 90 V HN 0.520 nan 8.190 nan 0.000 0.460 91 P HA 0.238 nan 4.420 nan 0.000 0.263 91 P C 1.075 178.350 177.300 -0.042 0.000 1.195 91 P CA 1.225 64.297 63.100 -0.046 0.000 0.762 91 P CB 0.661 32.345 31.700 -0.027 0.000 0.799 92 G N 1.650 110.426 108.800 -0.041 0.000 2.253 92 G HA2 -0.208 3.752 3.960 0.000 0.000 0.251 92 G HA3 -0.208 3.752 3.960 0.000 0.000 0.251 92 G C 0.195 175.075 174.900 -0.034 0.000 0.998 92 G CA -0.235 44.847 45.100 -0.030 0.000 0.621 92 G HN 0.523 nan 8.290 nan 0.000 0.524 93 E N 1.635 121.803 120.200 -0.053 0.000 2.313 93 E HA 0.378 4.728 4.350 0.000 0.000 0.272 93 E C -0.558 176.001 176.600 -0.069 0.000 1.038 93 E CA -0.526 55.842 56.400 -0.054 0.000 0.863 93 E CB 0.637 30.300 29.700 -0.061 0.000 1.060 93 E HN 0.280 nan 8.360 nan 0.000 0.402 94 D N 2.156 122.531 120.400 -0.041 0.000 2.359 94 D HA 0.020 4.660 4.640 0.000 0.000 0.250 94 D C 0.405 176.680 176.300 -0.042 0.000 1.264 94 D CA 0.167 54.147 54.000 -0.033 0.000 0.911 94 D CB -0.147 40.649 40.800 -0.007 0.000 1.056 94 D HN 0.395 nan 8.370 nan 0.000 0.499 95 N N 1.983 120.636 118.700 -0.078 0.000 2.758 95 N HA -0.227 4.513 4.740 0.000 0.000 0.248 95 N C -1.021 174.449 175.510 -0.066 0.000 1.076 95 N CA 0.646 53.676 53.050 -0.034 0.000 0.696 95 N CB -0.705 37.820 38.487 0.063 0.000 0.979 95 N HN 0.509 nan 8.380 nan 0.000 0.550 96 Q N 0.065 119.699 119.800 -0.276 0.000 2.309 96 Q HA 0.564 4.904 4.340 0.000 0.000 0.264 96 Q C -1.096 174.611 176.000 -0.488 0.000 1.008 96 Q CA -0.598 55.089 55.803 -0.193 0.000 0.853 96 Q CB 1.364 30.044 28.738 -0.097 0.000 1.314 96 Q HN 0.329 nan 8.270 nan 0.000 0.448 97 Y N 0.676 120.970 120.300 -0.010 0.000 2.524 97 Y HA 0.394 4.944 4.550 0.000 0.000 0.347 97 Y C -0.424 175.459 175.900 -0.027 0.000 1.005 97 Y CA -1.097 56.996 58.100 -0.012 0.000 1.025 97 Y CB 1.369 39.812 38.460 -0.028 0.000 1.275 97 Y HN 0.413 nan 8.280 nan 0.000 0.460 98 I N 2.746 123.388 120.570 0.120 0.000 2.325 98 I HA 0.486 4.656 4.170 0.000 0.000 0.291 98 I C 0.123 176.214 176.117 -0.043 0.000 1.019 98 I CA -0.666 60.620 61.300 -0.024 0.000 1.302 98 I CB 0.470 38.440 38.000 -0.050 0.000 1.401 98 I HN 0.705 nan 8.210 nan 0.000 0.485 99 A N 7.456 130.213 122.820 -0.106 0.000 2.288 99 A HA 0.665 4.985 4.320 0.000 0.000 0.320 99 A C -1.231 176.266 177.584 -0.145 0.000 1.217 99 A CA -0.417 51.586 52.037 -0.056 0.000 0.840 99 A CB 0.429 19.403 19.000 -0.045 0.000 1.179 99 A HN 0.532 nan 8.150 nan 0.000 0.504 100 Y N 1.414 121.656 120.300 -0.096 0.000 2.330 100 Y HA 0.508 5.058 4.550 0.000 0.000 0.336 100 Y C 0.140 175.907 175.900 -0.222 0.000 1.036 100 Y CA -0.398 57.585 58.100 -0.195 0.000 1.125 100 Y CB 1.899 40.008 38.460 -0.584 0.000 1.194 100 Y HN 0.390 nan 8.280 nan 0.000 0.469 101 V N 2.873 122.927 119.914 0.233 0.000 2.588 101 V HA 0.791 4.911 4.120 0.000 0.000 0.304 101 V C -0.471 175.755 176.094 0.220 0.000 1.042 101 V CA -1.076 61.320 62.300 0.160 0.000 0.877 101 V CB 1.684 33.533 31.823 0.043 0.000 0.996 101 V HN 0.856 nan 8.190 nan 0.000 0.425 102 A N 4.208 127.116 122.820 0.147 0.000 2.304 102 A HA 0.900 5.220 4.320 0.000 0.000 0.323 102 A C -1.332 176.121 177.584 -0.217 0.000 1.195 102 A CA -0.319 51.753 52.037 0.058 0.000 0.826 102 A CB 0.646 19.709 19.000 0.106 0.000 1.184 102 A HN 0.726 nan 8.150 nan 0.000 0.496 106 D N 1.634 122.122 120.400 0.147 0.000 2.309 106 D HA -0.007 4.633 4.640 0.000 0.000 0.212 106 D C 2.008 178.344 176.300 0.059 0.000 0.968 106 D CA 1.122 55.208 54.000 0.144 0.000 0.882 106 D CB 0.064 41.005 40.800 0.234 0.000 0.918 106 D HN 0.426 nan 8.370 nan 0.000 0.503 107 L N -0.797 120.373 121.223 -0.088 0.000 2.465 107 L HA 0.018 4.358 4.340 0.000 0.000 0.224 107 L C 0.114 176.611 176.870 -0.621 0.000 1.145 107 L CA 0.343 54.928 54.840 -0.425 0.000 0.834 107 L CB -0.095 41.548 42.059 -0.693 0.000 0.944 107 L HN -0.096 nan 8.230 nan 0.000 0.451 108 F N -0.469 119.442 119.950 -0.065 0.000 2.480 108 F HA 0.301 4.828 4.527 0.000 0.000 0.329 108 F C 0.631 176.464 175.800 0.055 0.000 1.091 108 F CA -1.140 56.816 58.000 -0.073 0.000 0.972 108 F CB 1.081 39.857 39.000 -0.373 0.000 1.150 108 F HN -0.197 nan 8.300 nan 0.000 0.467 109 E N 1.880 122.242 120.200 0.271 0.000 2.324 109 E HA 0.105 4.455 4.350 0.000 0.000 0.271 109 E C -0.736 176.011 176.600 0.246 0.000 1.028 109 E CA -0.506 56.011 56.400 0.195 0.000 0.890 109 E CB 0.511 30.280 29.700 0.115 0.000 1.004 109 E HN 0.498 nan 8.360 nan 0.000 0.431 110 E N 2.567 122.849 120.200 0.137 0.000 2.529 110 E HA 0.117 4.467 4.350 0.000 0.000 0.259 110 E C 0.936 177.310 176.600 -0.376 0.000 0.966 110 E CA 1.383 57.752 56.400 -0.052 0.000 0.937 110 E CB 0.445 30.111 29.700 -0.057 0.000 0.923 110 E HN 0.812 nan 8.360 nan 0.000 0.468 111 G N 2.596 110.749 108.800 -1.078 0.000 2.168 111 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 111 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 111 G C 0.340 174.786 174.900 -0.757 0.000 0.977 111 G CA 0.459 44.684 45.100 -1.457 0.000 0.659 111 G HN 0.572 nan 8.290 nan 0.000 0.533 112 S N -0.378 115.142 115.700 -0.299 0.000 2.577 112 S HA 0.543 5.013 4.470 0.000 0.000 0.294 112 S C 1.509 176.286 174.600 0.295 0.000 1.161 112 S CA 0.123 58.379 58.200 0.093 0.000 1.143 112 S CB 1.263 64.514 63.200 0.085 0.000 0.991 112 S HN 0.568 nan 8.310 nan 0.000 0.475 113 V N 4.857 124.930 119.914 0.266 0.000 2.407 113 V HA -0.128 3.992 4.120 0.000 0.000 0.248 113 V C 2.598 178.622 176.094 -0.116 0.000 1.055 113 V CA 2.442 64.725 62.300 -0.029 0.000 1.049 113 V CB -1.050 30.466 31.823 -0.511 0.000 0.662 113 V HN 0.840 nan 8.190 nan 0.000 0.455 114 T N 0.120 114.644 114.554 -0.050 0.000 2.665 114 T HA -0.273 4.077 4.350 0.000 0.000 0.268 114 T C 1.927 176.709 174.700 0.137 0.000 1.035 114 T CA 2.031 64.158 62.100 0.045 0.000 1.151 114 T CB -0.497 68.433 68.868 0.103 0.000 0.862 114 T HN 0.579 nan 8.240 nan 0.000 0.438 115 N N 0.534 119.335 118.700 0.167 0.000 2.142 115 N HA -0.087 4.653 4.740 0.000 0.000 0.186 115 N C 2.130 177.806 175.510 0.277 0.000 1.023 115 N CA 1.245 54.413 53.050 0.197 0.000 0.852 115 N CB -0.240 38.365 38.487 0.196 0.000 0.998 115 N HN 0.398 nan 8.380 nan 0.000 0.424 116 M N -0.263 119.556 119.600 0.364 0.000 2.080 116 M HA -0.190 4.290 4.480 0.000 0.000 0.260 116 M C 1.541 177.999 176.300 0.262 0.000 1.068 116 M CA 1.629 57.149 55.300 0.367 0.000 1.109 116 M CB -0.180 32.562 32.600 0.237 0.000 1.342 116 M HN 0.051 nan 8.290 nan 0.000 0.405 117 F N 0.346 120.303 119.950 0.012 0.000 2.186 117 F HA -0.143 4.384 4.527 0.000 0.000 0.299 117 F C 2.501 178.331 175.800 0.051 0.000 1.090 117 F CA 1.752 59.756 58.000 0.007 0.000 1.307 117 F CB -1.169 37.819 39.000 -0.018 0.000 1.019 117 F HN 0.177 nan 8.300 nan 0.000 0.489 118 T N -1.140 113.562 114.554 0.247 0.000 2.720 118 T HA -0.184 4.166 4.350 0.000 0.000 0.268 118 T C 2.338 177.103 174.700 0.108 0.000 1.037 118 T CA 1.720 63.916 62.100 0.160 0.000 1.144 118 T CB -0.433 68.510 68.868 0.126 0.000 0.864 118 T HN 0.152 nan 8.240 nan 0.000 0.444 119 S N 0.826 116.572 115.700 0.076 0.000 2.338 119 S HA 0.064 4.534 4.470 0.000 0.000 0.218 119 S C 2.062 176.672 174.600 0.018 0.000 1.032 119 S CA 0.910 59.112 58.200 0.003 0.000 0.999 119 S CB -0.338 62.793 63.200 -0.116 0.000 0.905 119 S HN 0.405 nan 8.310 nan 0.000 0.439 120 I N 1.396 121.956 120.570 -0.016 0.000 2.439 120 I HA -0.062 4.108 4.170 0.000 0.000 0.251 120 I C 1.619 177.881 176.117 0.242 0.000 1.139 120 I CA 0.988 62.303 61.300 0.023 0.000 1.438 120 I CB -0.084 37.825 38.000 -0.152 0.000 1.085 120 I HN 0.260 nan 8.210 nan 0.000 0.427 121 V N -3.108 116.905 119.914 0.165 0.000 3.253 121 V HA 0.467 4.587 4.120 0.000 0.000 0.320 121 V C 1.603 177.826 176.094 0.216 0.000 1.442 121 V CA 0.289 62.758 62.300 0.281 0.000 1.097 121 V CB -0.325 31.482 31.823 -0.025 0.000 1.008 121 V HN 0.215 nan 8.190 nan 0.000 0.463 122 G N 1.765 110.678 108.800 0.188 0.000 2.453 122 G HA2 -0.155 3.805 3.960 0.000 0.000 0.215 122 G HA3 -0.155 3.805 3.960 0.000 0.000 0.215 122 G C 1.202 176.215 174.900 0.188 0.000 1.201 122 G CA 1.370 46.566 45.100 0.160 0.000 0.784 122 G HN 0.548 nan 8.290 nan 0.000 0.545 123 N N -0.567 118.267 118.700 0.224 0.000 2.297 123 N HA 0.006 4.746 4.740 0.000 0.000 0.208 123 N C 2.236 177.976 175.510 0.384 0.000 1.176 123 N CA 0.858 54.073 53.050 0.274 0.000 0.882 123 N CB 0.436 39.090 38.487 0.278 0.000 1.134 123 N HN 0.277 nan 8.380 nan 0.000 0.489 124 V N -1.209 118.860 119.914 0.258 0.000 2.759 124 V HA -0.027 4.093 4.120 0.000 0.000 0.256 124 V C 1.623 177.768 176.094 0.085 0.000 1.080 124 V CA 1.229 63.533 62.300 0.007 0.000 1.101 124 V CB -1.159 30.430 31.823 -0.391 0.000 0.698 124 V HN -0.077 nan 8.190 nan 0.000 0.477 125 F N 2.464 122.479 119.950 0.109 0.000 2.604 125 F HA 0.294 4.821 4.527 0.000 0.000 0.298 125 F C 2.322 178.255 175.800 0.222 0.000 1.131 125 F CA 1.104 59.189 58.000 0.142 0.000 1.457 125 F CB -0.656 38.417 39.000 0.121 0.000 1.095 125 F HN 0.340 nan 8.300 nan 0.000 0.574 126 G N -1.605 107.419 108.800 0.374 0.000 3.126 126 G HA2 0.031 3.991 3.960 0.000 0.000 0.224 126 G HA3 0.031 3.991 3.960 0.000 0.000 0.224 126 G C 0.183 175.179 174.900 0.159 0.000 1.142 126 G CA -0.221 45.017 45.100 0.230 0.000 0.759 126 G HN 0.005 nan 8.290 nan 0.000 0.550 127 F N 1.480 121.438 119.950 0.014 0.000 2.578 127 F HA 0.187 4.714 4.527 0.000 0.000 0.376 127 F C 1.766 177.558 175.800 -0.013 0.000 1.085 127 F CA 0.092 58.080 58.000 -0.020 0.000 1.260 127 F CB 1.050 40.008 39.000 -0.069 0.000 1.095 127 F HN -0.047 nan 8.300 nan 0.000 0.573 128 K N 2.643 123.059 120.400 0.027 0.000 2.152 128 K HA -0.177 4.143 4.320 0.000 0.000 0.206 128 K C 1.995 178.635 176.600 0.065 0.000 1.048 128 K CA 1.332 57.631 56.287 0.021 0.000 0.933 128 K CB -0.176 32.306 32.500 -0.031 0.000 0.721 128 K HN 0.719 nan 8.250 nan 0.000 0.447 129 A N 1.259 124.152 122.820 0.121 0.000 2.172 129 A HA -0.021 4.300 4.320 0.000 0.000 0.216 129 A C 0.828 178.443 177.584 0.052 0.000 1.154 129 A CA 0.637 52.730 52.037 0.092 0.000 0.701 129 A CB -0.540 18.535 19.000 0.125 0.000 0.789 129 A HN 0.253 nan 8.150 nan 0.000 0.465 130 L N -5.773 115.487 121.223 0.062 0.000 2.333 130 L HA 0.671 5.011 4.340 0.000 0.000 0.269 130 L C 0.635 177.536 176.870 0.053 0.000 1.010 130 L CA -0.782 54.075 54.840 0.029 0.000 0.818 130 L CB 1.278 43.322 42.059 -0.025 0.000 1.306 130 L HN -0.031 nan 8.230 nan 0.000 0.430 131 R N 1.302 121.833 120.500 0.051 0.000 2.189 131 R HA 0.643 4.983 4.340 0.000 0.000 0.203 131 R C -0.036 176.317 176.300 0.089 0.000 1.012 131 R CA 0.675 56.809 56.100 0.056 0.000 1.015 131 R CB 0.401 30.729 30.300 0.047 0.000 0.938 131 R HN 0.858 nan 8.270 nan 0.000 0.472 132 A N 0.736 123.635 122.820 0.131 0.000 2.605 132 A HA 0.581 4.901 4.320 0.000 0.000 0.294 132 A C -2.106 175.583 177.584 0.174 0.000 1.062 132 A CA -0.647 51.559 52.037 0.280 0.000 0.682 132 A CB 1.623 20.758 19.000 0.224 0.000 1.278 132 A HN 0.042 nan 8.150 nan 0.000 0.410 133 L N 0.666 121.990 121.223 0.167 0.000 2.526 133 L HA 0.783 5.123 4.340 0.000 0.000 0.263 133 L C -0.689 176.104 176.870 -0.127 0.000 0.943 133 L CA -0.079 54.653 54.840 -0.181 0.000 0.859 133 L CB 1.951 43.629 42.059 -0.634 0.000 1.313 133 L HN 0.845 nan 8.230 nan 0.000 0.406 134 R N 4.015 124.533 120.500 0.028 0.000 2.532 134 R HA 0.590 4.930 4.340 0.000 0.000 0.297 134 R C -1.718 174.669 176.300 0.146 0.000 0.984 134 R CA -0.910 55.288 56.100 0.164 0.000 0.884 134 R CB 1.677 32.047 30.300 0.116 0.000 1.182 134 R HN 0.672 nan 8.270 nan 0.000 0.442 135 L N 4.653 126.004 121.223 0.213 0.000 2.325 135 L HA 0.208 4.548 4.340 0.000 0.000 0.284 135 L C 0.723 177.513 176.870 -0.133 0.000 1.089 135 L CA 0.581 55.357 54.840 -0.107 0.000 0.836 135 L CB 1.019 43.014 42.059 -0.105 0.000 1.184 135 L HN 0.722 nan 8.230 nan 0.000 0.444 136 E N 2.305 122.323 120.200 -0.303 0.000 2.140 136 E HA 0.080 4.430 4.350 0.000 0.000 0.191 136 E C -0.207 176.225 176.600 -0.280 0.000 0.973 136 E CA 0.529 56.734 56.400 -0.325 0.000 0.829 136 E CB 0.408 29.664 29.700 -0.739 0.000 0.781 136 E HN 0.682 nan 8.360 nan 0.000 0.466 137 D N -1.104 119.117 120.400 -0.298 0.000 2.623 137 D HA 0.402 5.042 4.640 0.000 0.000 0.241 137 D C -1.545 174.813 176.300 0.097 0.000 1.241 137 D CA -0.461 53.518 54.000 -0.034 0.000 0.788 137 D CB 1.447 42.271 40.800 0.041 0.000 1.413 137 D HN -0.153 nan 8.370 nan 0.000 0.429 138 L N 1.354 122.642 121.223 0.108 0.000 2.431 138 L HA 0.508 4.848 4.340 0.000 0.000 0.266 138 L C -0.328 176.421 176.870 -0.201 0.000 0.978 138 L CA -0.899 53.882 54.840 -0.098 0.000 0.822 138 L CB 2.270 44.223 42.059 -0.177 0.000 1.310 138 L HN 0.185 nan 8.230 nan 0.000 0.409 139 R N 4.228 124.368 120.500 -0.599 0.000 2.198 139 R HA 0.401 4.741 4.340 0.000 0.000 0.339 139 R C -1.029 175.041 176.300 -0.384 0.000 1.020 139 R CA -0.639 55.143 56.100 -0.531 0.000 0.864 139 R CB 0.632 30.453 30.300 -0.797 0.000 1.105 139 R HN 0.425 nan 8.270 nan 0.000 0.463 140 I N 7.862 128.223 120.570 -0.349 0.000 2.297 140 I HA 0.288 4.458 4.170 0.000 0.000 0.291 140 I C -1.966 173.999 176.117 -0.252 0.000 1.033 140 I CA -2.887 58.242 61.300 -0.285 0.000 1.253 140 I CB 1.008 38.810 38.000 -0.330 0.000 1.396 140 I HN 0.276 nan 8.210 nan 0.000 0.476 141 P HA 0.266 nan 4.420 nan 0.000 0.274 141 P C -2.280 174.998 177.300 -0.036 0.000 1.231 141 P CA -1.567 61.477 63.100 -0.094 0.000 0.790 141 P CB 0.517 32.188 31.700 -0.048 0.000 0.951 142 P HA -0.199 nan 4.420 nan 0.000 0.216 142 P C 1.473 178.812 177.300 0.065 0.000 1.150 142 P CA 2.232 65.343 63.100 0.017 0.000 0.843 142 P CB -0.466 31.252 31.700 0.030 0.000 0.787 143 A N -2.219 120.647 122.820 0.077 0.000 2.015 143 A HA -0.211 4.109 4.320 0.000 0.000 0.219 143 A C 2.158 179.855 177.584 0.188 0.000 1.163 143 A CA 1.273 53.374 52.037 0.108 0.000 0.646 143 A CB -1.575 17.480 19.000 0.093 0.000 0.806 143 A HN 0.156 nan 8.150 nan 0.000 0.448 144 Y N -0.086 120.241 120.300 0.046 0.000 2.301 144 Y HA -0.001 4.549 4.550 0.000 0.000 0.295 144 Y C 2.343 178.385 175.900 0.237 0.000 1.119 144 Y CA 0.954 59.118 58.100 0.106 0.000 1.162 144 Y CB -0.251 38.230 38.460 0.034 0.000 1.046 144 Y HN 0.047 nan 8.280 nan 0.000 0.538 145 V N 0.839 120.829 119.914 0.126 0.000 2.324 145 V HA -0.335 3.785 4.120 0.000 0.000 0.250 145 V C 2.240 178.445 176.094 0.184 0.000 1.060 145 V CA 2.114 64.475 62.300 0.101 0.000 1.042 145 V CB -0.538 31.319 31.823 0.058 0.000 0.650 145 V HN 0.252 nan 8.190 nan 0.000 0.450 146 K N 0.507 120.980 120.400 0.122 0.000 2.442 146 K HA -0.081 4.239 4.320 0.000 0.000 0.198 146 K C 2.060 178.687 176.600 0.045 0.000 1.042 146 K CA 1.511 57.852 56.287 0.089 0.000 0.958 146 K CB -0.687 31.855 32.500 0.069 0.000 0.766 146 K HN 0.763 nan 8.250 nan 0.000 0.474 147 T N -2.027 112.523 114.554 -0.007 0.000 3.148 147 T HA 0.084 4.434 4.350 0.000 0.000 0.253 147 T C 0.477 174.955 174.700 -0.371 0.000 1.134 147 T CA -0.146 61.835 62.100 -0.199 0.000 1.051 147 T CB -0.251 68.421 68.868 -0.326 0.000 0.959 147 T HN -0.167 nan 8.240 nan 0.000 0.525 148 F N 0.365 120.227 119.950 -0.146 0.000 2.422 148 F HA 0.534 5.061 4.527 0.000 0.000 0.333 148 F C 1.350 177.107 175.800 -0.071 0.000 1.095 148 F CA -1.358 56.570 58.000 -0.121 0.000 1.038 148 F CB 1.592 40.511 39.000 -0.135 0.000 1.156 148 F HN -0.263 nan 8.300 nan 0.000 0.483 149 V N 2.246 122.207 119.914 0.078 0.000 2.343 149 V HA -0.016 4.104 4.120 0.000 0.000 0.247 149 V C 1.381 177.500 176.094 0.041 0.000 1.051 149 V CA 1.610 63.930 62.300 0.033 0.000 1.036 149 V CB -1.322 30.501 31.823 0.001 0.000 0.654 149 V HN 1.157 nan 8.190 nan 0.000 0.451 153 H N -0.771 118.276 119.070 -0.039 0.000 1.955 153 H HA 0.488 5.044 4.556 0.000 0.000 0.196 153 H C 1.018 176.336 175.328 -0.018 0.000 0.891 153 H CA 1.237 57.272 56.048 -0.021 0.000 1.001 153 H CB 0.481 30.234 29.762 -0.015 0.000 1.195 153 H HN 0.293 nan 8.280 nan 0.000 0.384 154 G N 1.119 109.971 108.800 0.087 0.000 2.746 154 G HA2 -0.205 3.755 3.960 0.000 0.000 0.685 154 G HA3 -0.205 3.755 3.960 0.000 0.000 0.685 154 G C 0.790 175.732 174.900 0.071 0.000 1.350 154 G CA -0.043 45.079 45.100 0.038 0.000 0.837 154 G HN 0.202 nan 8.290 nan 0.000 0.564 155 I N 0.319 120.919 120.570 0.049 0.000 2.163 155 I HA -0.264 3.906 4.170 0.000 0.000 0.243 155 I C 2.993 179.160 176.117 0.083 0.000 1.085 155 I CA 2.449 63.789 61.300 0.067 0.000 1.347 155 I CB -0.350 37.678 38.000 0.047 0.000 1.044 155 I HN 0.672 nan 8.210 nan 0.000 0.408 156 Q N 0.111 119.960 119.800 0.081 0.000 2.050 156 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 156 Q C 2.332 178.398 176.000 0.110 0.000 0.980 156 Q CA 1.704 57.568 55.803 0.102 0.000 0.840 156 Q CB -0.433 28.356 28.738 0.085 0.000 0.898 156 Q HN 0.341 nan 8.270 nan 0.000 0.424 157 V N 0.771 120.744 119.914 0.100 0.000 2.343 157 V HA -0.276 3.844 4.120 0.000 0.000 0.247 157 V C 2.207 178.344 176.094 0.071 0.000 1.051 157 V CA 2.064 64.424 62.300 0.101 0.000 1.036 157 V CB -0.581 31.326 31.823 0.140 0.000 0.654 157 V HN 0.460 nan 8.190 nan 0.000 0.451 158 E N 0.394 120.641 120.200 0.078 0.000 2.038 158 E HA -0.265 4.085 4.350 0.000 0.000 0.195 158 E C 2.456 179.076 176.600 0.034 0.000 1.000 158 E CA 1.556 57.990 56.400 0.057 0.000 0.803 158 E CB -0.126 29.643 29.700 0.114 0.000 0.750 158 E HN 0.506 nan 8.360 nan 0.000 0.448 159 R N 0.314 120.830 120.500 0.027 0.000 2.091 159 R HA -0.138 4.202 4.340 0.000 0.000 0.238 159 R C 2.028 178.218 176.300 -0.183 0.000 1.136 159 R CA 1.551 57.586 56.100 -0.107 0.000 0.959 159 R CB -0.219 30.058 30.300 -0.039 0.000 0.856 159 R HN 0.312 nan 8.270 nan 0.000 0.437 160 D N 0.479 120.906 120.400 0.044 0.000 2.144 160 D HA -0.115 4.525 4.640 0.000 0.000 0.200 160 D C 1.671 177.997 176.300 0.042 0.000 0.978 160 D CA 1.233 55.310 54.000 0.129 0.000 0.833 160 D CB -0.007 40.891 40.800 0.163 0.000 0.961 160 D HN 0.201 nan 8.370 nan 0.000 0.470 161 K N 0.024 120.428 120.400 0.006 0.000 2.155 161 K HA 0.049 4.369 4.320 0.000 0.000 0.203 161 K C 2.069 178.658 176.600 -0.019 0.000 1.052 161 K CA 0.440 56.721 56.287 -0.009 0.000 0.948 161 K CB 0.101 32.572 32.500 -0.050 0.000 0.728 161 K HN 0.142 nan 8.250 nan 0.000 0.448 162 L N 0.271 121.466 121.223 -0.047 0.000 2.446 162 L HA 0.024 4.364 4.340 0.000 0.000 0.219 162 L C 0.543 177.336 176.870 -0.127 0.000 1.116 162 L CA 0.064 54.866 54.840 -0.064 0.000 0.844 162 L CB -0.368 41.660 42.059 -0.051 0.000 0.970 162 L HN 0.373 nan 8.230 nan 0.000 0.457 163 N N 1.241 119.826 118.700 -0.192 0.000 2.758 163 N HA -0.180 4.560 4.740 0.000 0.000 0.248 163 N C -0.492 174.769 175.510 -0.416 0.000 1.076 163 N CA 0.366 53.284 53.050 -0.220 0.000 0.696 163 N CB -0.377 38.097 38.487 -0.021 0.000 0.979 163 N HN 0.351 nan 8.380 nan 0.000 0.550 164 K N 1.482 121.449 120.400 -0.722 0.000 2.450 164 K HA 0.390 4.710 4.320 0.000 0.000 0.257 164 K C -1.457 174.736 176.600 -0.677 0.000 0.953 164 K CA -0.336 55.648 56.287 -0.505 0.000 0.844 164 K CB 1.037 33.375 32.500 -0.271 0.000 1.103 164 K HN 0.105 nan 8.250 nan 0.000 0.429 165 Y N -0.552 119.756 120.300 0.013 0.000 2.562 165 Y HA 0.434 4.984 4.550 0.000 0.000 0.345 165 Y C 1.010 176.918 175.900 0.014 0.000 1.045 165 Y CA -0.747 57.364 58.100 0.018 0.000 1.028 165 Y CB 2.544 41.014 38.460 0.017 0.000 1.297 165 Y HN 0.756 nan 8.280 nan 0.000 0.463 166 G N 1.434 110.346 108.800 0.187 0.000 2.175 166 G HA2 -0.186 3.774 3.960 0.000 0.000 0.244 166 G HA3 -0.186 3.774 3.960 0.000 0.000 0.244 166 G C -0.216 174.727 174.900 0.072 0.000 0.982 166 G CA 0.142 45.309 45.100 0.111 0.000 0.641 166 G HN 0.885 nan 8.290 nan 0.000 0.527 167 R N -1.156 119.382 120.500 0.064 0.000 2.716 167 R HA 0.634 4.974 4.340 0.000 0.000 0.271 167 R C 0.397 176.722 176.300 0.041 0.000 1.028 167 R CA -0.523 55.605 56.100 0.046 0.000 0.883 167 R CB 0.211 30.530 30.300 0.030 0.000 1.250 167 R HN 0.968 nan 8.270 nan 0.000 0.465 168 G N 1.446 110.272 108.800 0.042 0.000 2.554 168 G HA2 0.298 4.258 3.960 0.000 0.000 0.238 168 G HA3 0.298 4.258 3.960 0.000 0.000 0.238 168 G C -0.064 174.849 174.900 0.022 0.000 1.259 168 G CA -0.730 44.388 45.100 0.029 0.000 0.843 168 G HN 0.376 nan 8.290 nan 0.000 0.582 169 L N 0.276 121.513 121.223 0.023 0.000 2.399 169 L HA 0.441 4.781 4.340 0.000 0.000 0.266 169 L C 0.166 177.080 176.870 0.073 0.000 1.114 169 L CA -0.495 54.372 54.840 0.046 0.000 0.804 169 L CB 1.065 43.218 42.059 0.156 0.000 1.146 169 L HN 0.229 nan 8.230 nan 0.000 0.451 170 L N 1.412 122.676 121.223 0.070 0.000 2.362 170 L HA 0.722 5.062 4.340 0.000 0.000 0.275 170 L C 0.213 177.167 176.870 0.140 0.000 0.998 170 L CA -0.265 54.647 54.840 0.119 0.000 0.820 170 L CB 1.842 43.951 42.059 0.083 0.000 1.270 170 L HN 0.728 nan 8.230 nan 0.000 0.415 171 G N 0.756 109.651 108.800 0.158 0.000 3.022 171 G HA2 0.657 4.617 3.960 0.000 0.000 0.284 171 G HA3 0.657 4.617 3.960 0.000 0.000 0.284 171 G C -1.877 173.056 174.900 0.055 0.000 1.375 171 G CA -0.550 44.607 45.100 0.096 0.000 0.902 171 G HN 0.692 nan 8.290 nan 0.000 0.538 172 C N -0.160 119.115 119.300 -0.042 0.000 3.178 172 C HA 0.606 5.066 4.460 0.000 0.000 0.428 172 C C -0.363 174.586 174.990 -0.069 0.000 0.967 172 C CA -0.479 58.533 59.018 -0.009 0.000 1.205 172 C CB 0.403 28.161 27.740 0.031 0.000 1.584 172 C HN 0.868 nan 8.230 nan 0.000 0.591 173 T N 7.158 121.696 114.554 -0.027 0.000 2.794 173 T HA 0.390 4.740 4.350 0.000 0.000 0.296 173 T C 0.601 175.297 174.700 -0.006 0.000 0.949 173 T CA -0.243 61.851 62.100 -0.010 0.000 1.101 173 T CB 0.330 69.226 68.868 0.046 0.000 0.905 173 T HN 0.583 nan 8.240 nan 0.000 0.516 174 I N 3.977 124.529 120.570 -0.030 0.000 2.692 174 I HA 0.184 4.354 4.170 0.000 0.000 0.284 174 I C 0.703 176.795 176.117 -0.042 0.000 1.159 174 I CA 0.209 61.430 61.300 -0.132 0.000 1.423 174 I CB -0.072 37.614 38.000 -0.523 0.000 1.380 174 I HN 0.461 nan 8.210 nan 0.000 0.580 175 K N 6.251 126.626 120.400 -0.041 0.000 2.443 175 K HA 0.558 4.878 4.320 0.000 0.000 0.251 175 K C -2.442 174.159 176.600 0.002 0.000 0.972 175 K CA -1.645 54.650 56.287 0.013 0.000 0.833 175 K CB 1.496 34.017 32.500 0.035 0.000 1.317 175 K HN 0.279 nan 8.250 nan 0.000 0.441 176 P HA 0.105 nan 4.420 nan 0.000 0.269 176 P C 0.264 177.592 177.300 0.046 0.000 1.217 176 P CA -0.084 63.028 63.100 0.020 0.000 0.783 176 P CB 0.819 32.513 31.700 -0.011 0.000 0.898 177 K N 0.245 120.670 120.400 0.042 0.000 2.044 177 K HA -0.064 4.256 4.320 0.000 0.000 0.210 177 K C 0.785 177.442 176.600 0.094 0.000 1.049 177 K CA 1.222 57.554 56.287 0.075 0.000 0.927 177 K CB -0.256 32.272 32.500 0.047 0.000 0.713 177 K HN 0.392 nan 8.250 nan 0.000 0.443 178 L N -1.967 119.239 121.223 -0.029 0.000 2.333 178 L HA 0.424 4.764 4.340 0.000 0.000 0.263 178 L C 0.689 177.240 176.870 -0.532 0.000 1.014 178 L CA -0.393 54.303 54.840 -0.240 0.000 0.820 178 L CB 2.249 44.194 42.059 -0.191 0.000 1.352 178 L HN 0.454 nan 8.230 nan 0.000 0.421 179 G N 1.134 109.168 108.800 -1.278 0.000 2.218 179 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 179 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 179 G C -0.193 174.533 174.900 -0.290 0.000 0.994 179 G CA -0.558 44.037 45.100 -0.842 0.000 0.637 179 G HN 0.313 nan 8.290 nan 0.000 0.505 180 L N 2.365 123.559 121.223 -0.049 0.000 2.375 180 L HA 0.566 4.906 4.340 0.000 0.000 0.271 180 L C 1.505 178.565 176.870 0.316 0.000 1.107 180 L CA -0.075 54.868 54.840 0.173 0.000 0.806 180 L CB 1.444 43.673 42.059 0.283 0.000 1.146 180 L HN 0.449 nan 8.230 nan 0.000 0.447 181 S N 1.570 117.401 115.700 0.218 0.000 2.614 181 S HA 0.273 4.743 4.470 0.000 0.000 0.265 181 S C 1.089 175.796 174.600 0.178 0.000 1.303 181 S CA -0.133 58.179 58.200 0.186 0.000 1.000 181 S CB 1.528 64.780 63.200 0.087 0.000 0.935 181 S HN 0.708 nan 8.310 nan 0.000 0.551 182 A N 1.648 124.553 122.820 0.141 0.000 1.883 182 A HA -0.140 4.180 4.320 0.000 0.000 0.217 182 A C 2.119 179.704 177.584 0.001 0.000 1.186 182 A CA 2.173 54.323 52.037 0.189 0.000 0.624 182 A CB -1.116 18.086 19.000 0.337 0.000 0.822 182 A HN 0.949 nan 8.150 nan 0.000 0.444 183 K N 0.097 120.262 120.400 -0.391 0.000 2.057 183 K HA -0.117 4.203 4.320 0.000 0.000 0.207 183 K C 1.642 178.059 176.600 -0.305 0.000 1.049 183 K CA 1.829 57.608 56.287 -0.846 0.000 0.931 183 K CB -0.265 31.765 32.500 -0.784 0.000 0.714 183 K HN 0.425 nan 8.250 nan 0.000 0.440 184 N N -0.487 118.151 118.700 -0.103 0.000 2.244 184 N HA -0.134 4.606 4.740 0.000 0.000 0.183 184 N C 1.465 177.001 175.510 0.043 0.000 1.016 184 N CA 0.900 53.940 53.050 -0.016 0.000 0.866 184 N CB -0.301 38.199 38.487 0.021 0.000 0.980 184 N HN 0.238 nan 8.380 nan 0.000 0.430 185 Y N 1.397 121.692 120.300 -0.008 0.000 2.097 185 Y HA -0.142 4.408 4.550 0.000 0.000 0.282 185 Y C 2.487 178.392 175.900 0.007 0.000 1.152 185 Y CA 1.938 60.057 58.100 0.032 0.000 1.136 185 Y CB -0.716 37.791 38.460 0.079 0.000 0.975 185 Y HN 0.073 nan 8.280 nan 0.000 0.498 186 G N -0.555 108.338 108.800 0.156 0.000 2.442 186 G HA2 -0.324 3.636 3.960 0.000 0.000 0.219 186 G HA3 -0.324 3.636 3.960 0.000 0.000 0.219 186 G C 1.753 176.698 174.900 0.076 0.000 1.141 186 G CA 0.973 46.137 45.100 0.107 0.000 0.763 186 G HN 0.368 nan 8.290 nan 0.000 0.554 187 R N 0.585 121.104 120.500 0.032 0.000 2.073 187 R HA 0.029 4.369 4.340 0.000 0.000 0.234 187 R C 2.811 179.150 176.300 0.066 0.000 1.134 187 R CA 1.630 57.771 56.100 0.068 0.000 0.952 187 R CB -0.462 29.846 30.300 0.014 0.000 0.850 187 R HN 0.258 nan 8.270 nan 0.000 0.433 188 A N 0.402 123.215 122.820 -0.011 0.000 1.902 188 A HA -0.081 4.239 4.320 0.000 0.000 0.217 188 A C 2.298 179.852 177.584 -0.050 0.000 1.181 188 A CA 1.538 53.542 52.037 -0.055 0.000 0.623 188 A CB -0.536 18.387 19.000 -0.129 0.000 0.818 188 A HN 0.241 nan 8.150 nan 0.000 0.443 189 V N -1.042 118.850 119.914 -0.037 0.000 2.295 189 V HA -0.293 3.827 4.120 0.000 0.000 0.246 189 V C 2.406 178.531 176.094 0.053 0.000 1.049 189 V CA 2.207 64.514 62.300 0.011 0.000 1.024 189 V CB -1.065 30.756 31.823 -0.003 0.000 0.648 189 V HN 0.757 nan 8.190 nan 0.000 0.447 190 Y N 1.481 121.771 120.300 -0.016 0.000 2.128 190 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 190 Y C 2.533 178.430 175.900 -0.006 0.000 1.154 190 Y CA 1.926 60.023 58.100 -0.004 0.000 1.149 190 Y CB -0.358 38.106 38.460 0.006 0.000 0.976 190 Y HN 0.281 nan 8.280 nan 0.000 0.505 191 E N -0.415 119.573 120.200 -0.353 0.000 2.106 191 E HA -0.192 4.158 4.350 0.000 0.000 0.192 191 E C 2.479 178.916 176.600 -0.271 0.000 0.984 191 E CA 1.342 57.481 56.400 -0.434 0.000 0.806 191 E CB -0.847 28.732 29.700 -0.202 0.000 0.750 191 E HN 0.553 nan 8.360 nan 0.000 0.458 192 C N 0.796 120.005 119.300 -0.152 0.000 2.436 192 C HA -0.083 4.377 4.460 0.000 0.000 0.277 192 C C 2.883 177.811 174.990 -0.103 0.000 1.241 192 C CA 0.399 59.358 59.018 -0.099 0.000 1.721 192 C CB -1.163 26.548 27.740 -0.048 0.000 2.043 192 C HN 0.360 nan 8.230 nan 0.000 0.472 193 L N 1.197 122.367 121.223 -0.088 0.000 2.083 193 L HA -0.163 4.177 4.340 0.000 0.000 0.209 193 L C 2.910 179.726 176.870 -0.091 0.000 1.083 193 L CA 1.813 56.615 54.840 -0.063 0.000 0.752 193 L CB -0.716 41.340 42.059 -0.005 0.000 0.899 193 L HN 0.493 nan 8.230 nan 0.000 0.433 194 R N 0.350 120.746 120.500 -0.175 0.000 2.189 194 R HA -0.050 4.290 4.340 0.000 0.000 0.223 194 R C 1.896 178.119 176.300 -0.129 0.000 1.092 194 R CA 1.232 57.233 56.100 -0.165 0.000 0.989 194 R CB -0.654 29.431 30.300 -0.358 0.000 0.876 194 R HN 0.240 nan 8.270 nan 0.000 0.457 195 G N -0.493 108.223 108.800 -0.140 0.000 2.813 195 G HA2 0.236 4.196 3.960 0.000 0.000 0.209 195 G HA3 0.236 4.196 3.960 0.000 0.000 0.209 195 G C 0.888 175.741 174.900 -0.079 0.000 1.150 195 G CA 0.291 45.327 45.100 -0.107 0.000 0.785 195 G HN 0.589 nan 8.290 nan 0.000 0.535 196 G N -0.808 107.948 108.800 -0.072 0.000 2.273 196 G HA2 -0.170 3.791 3.960 0.000 0.000 0.162 196 G HA3 -0.170 3.791 3.960 0.000 0.000 0.162 196 G C 0.279 175.138 174.900 -0.067 0.000 1.006 196 G CA -0.344 44.719 45.100 -0.061 0.000 0.704 196 G HN 0.321 nan 8.290 nan 0.000 0.487 197 L N 1.354 122.536 121.223 -0.068 0.000 2.417 197 L HA 0.333 4.673 4.340 0.000 0.000 0.268 197 L C 1.099 177.897 176.870 -0.120 0.000 1.158 197 L CA -0.577 54.225 54.840 -0.063 0.000 0.819 197 L CB 0.555 42.595 42.059 -0.032 0.000 1.112 197 L HN 0.011 nan 8.230 nan 0.000 0.458 198 D N 1.456 121.739 120.400 -0.195 0.000 2.162 198 D HA 0.029 4.669 4.640 0.000 0.000 0.203 198 D C -0.068 175.892 176.300 -0.567 0.000 0.967 198 D CA 1.546 55.272 54.000 -0.457 0.000 0.840 198 D CB 0.269 40.657 40.800 -0.686 0.000 0.972 198 D HN 0.157 nan 8.370 nan 0.000 0.482 199 F N -0.161 119.748 119.950 -0.068 0.000 2.588 199 F HA 0.319 4.846 4.527 0.000 0.000 0.314 199 F C 0.641 176.284 175.800 -0.262 0.000 1.069 199 F CA -1.004 56.887 58.000 -0.182 0.000 0.931 199 F CB 1.796 40.625 39.000 -0.284 0.000 1.260 199 F HN -0.337 nan 8.300 nan 0.000 0.465 203 D N 1.110 121.642 120.400 0.220 0.000 2.400 203 D HA -0.020 4.620 4.640 0.000 0.000 0.238 203 D C 1.547 177.837 176.300 -0.016 0.000 1.157 203 D CA 0.050 54.106 54.000 0.093 0.000 0.889 203 D CB 1.034 41.901 40.800 0.112 0.000 1.199 203 D HN 0.407 nan 8.370 nan 0.000 0.436 204 E N 2.315 122.385 120.200 -0.217 0.000 2.171 204 E HA -0.268 4.082 4.350 0.000 0.000 0.197 204 E C 0.720 177.212 176.600 -0.179 0.000 0.997 204 E CA 1.265 57.417 56.400 -0.413 0.000 0.810 204 E CB -0.395 28.663 29.700 -1.071 0.000 0.738 204 E HN 0.506 nan 8.360 nan 0.000 0.467 205 N N 0.968 119.617 118.700 -0.084 0.000 2.336 205 N HA 0.006 4.746 4.740 0.000 0.000 0.189 205 N C 0.019 175.564 175.510 0.058 0.000 1.113 205 N CA -0.085 52.956 53.050 -0.014 0.000 0.858 205 N CB 0.148 38.636 38.487 0.002 0.000 0.970 205 N HN -0.046 nan 8.380 nan 0.000 0.471 206 V N 1.933 121.895 119.914 0.081 0.000 2.387 206 V HA 0.188 4.308 4.120 0.000 0.000 0.260 206 V C 0.242 176.383 176.094 0.078 0.000 1.054 206 V CA -0.168 62.202 62.300 0.117 0.000 0.967 206 V CB -0.331 31.569 31.823 0.130 0.000 1.036 206 V HN 0.312 nan 8.190 nan 0.000 0.481 207 N N 2.613 121.344 118.700 0.053 0.000 2.927 207 N HA 0.267 5.007 4.740 0.000 0.000 0.156 207 N C -0.274 175.266 175.510 0.049 0.000 1.474 207 N CA -0.409 52.666 53.050 0.041 0.000 1.124 207 N CB 0.648 39.135 38.487 -0.001 0.000 1.132 207 N HN 0.502 nan 8.380 nan 0.000 0.444 208 S N 0.105 115.808 115.700 0.005 0.000 2.619 208 S HA 0.497 4.967 4.470 0.000 0.000 0.280 208 S C -1.791 172.732 174.600 -0.127 0.000 1.150 208 S CA -0.387 57.815 58.200 0.004 0.000 0.978 208 S CB 1.341 64.656 63.200 0.191 0.000 1.041 208 S HN 0.281 nan 8.310 nan 0.000 0.485 209 Q N 3.080 122.688 119.800 -0.320 0.000 2.511 209 Q HA 0.450 4.790 4.340 0.000 0.000 0.289 209 Q C -2.144 173.577 176.000 -0.466 0.000 1.021 209 Q CA -1.694 53.844 55.803 -0.441 0.000 0.785 209 Q CB 1.755 30.044 28.738 -0.748 0.000 1.472 209 Q HN 0.276 nan 8.270 nan 0.000 0.411 210 P HA -0.179 nan 4.420 nan 0.000 0.216 210 P C 0.566 177.797 177.300 -0.115 0.000 1.150 210 P CA 1.398 64.419 63.100 -0.131 0.000 0.843 210 P CB 0.033 31.732 31.700 -0.003 0.000 0.787 211 F N -2.617 117.345 119.950 0.019 0.000 2.558 211 F HA 0.294 4.821 4.527 0.000 0.000 0.298 211 F C 0.977 176.792 175.800 0.024 0.000 1.119 211 F CA 0.056 58.070 58.000 0.024 0.000 1.451 211 F CB -0.552 38.468 39.000 0.032 0.000 1.091 211 F HN -0.188 nan 8.300 nan 0.000 0.563 212 M N 1.339 120.681 119.600 -0.430 0.000 2.387 212 M HA 0.325 4.805 4.480 0.000 0.000 0.215 212 M C -1.472 174.661 176.300 -0.278 0.000 0.973 212 M CA -0.509 54.666 55.300 -0.207 0.000 0.924 212 M CB 1.000 33.587 32.600 -0.022 0.000 2.471 212 M HN -0.193 nan 8.290 nan 0.000 0.445 213 R N 3.723 124.119 120.500 -0.174 0.000 2.490 213 R HA 0.267 4.607 4.340 0.000 0.000 0.278 213 R C 1.069 177.267 176.300 -0.170 0.000 1.069 213 R CA -0.182 55.810 56.100 -0.180 0.000 1.080 213 R CB 0.560 30.727 30.300 -0.221 0.000 1.030 213 R HN 0.951 nan 8.270 nan 0.000 0.491 214 W N 3.984 125.170 121.300 -0.189 0.000 2.358 214 W HA -0.145 4.515 4.660 0.000 0.000 0.303 214 W C 1.174 177.505 176.519 -0.312 0.000 1.208 214 W CA 0.687 57.892 57.345 -0.233 0.000 1.274 214 W CB -0.484 28.759 29.460 -0.361 0.000 1.138 214 W HN 0.564 nan 8.180 nan 0.000 0.515 215 R N 1.046 120.710 120.500 -1.393 0.000 2.092 215 R HA -0.135 4.205 4.340 0.000 0.000 0.231 215 R C 1.858 177.875 176.300 -0.472 0.000 1.119 215 R CA 1.980 57.308 56.100 -1.287 0.000 0.970 215 R CB -0.360 28.993 30.300 -1.579 0.000 0.864 215 R HN -0.027 nan 8.270 nan 0.000 0.440 216 D N 0.024 120.216 120.400 -0.346 0.000 2.104 216 D HA -0.211 4.429 4.640 0.000 0.000 0.194 216 D C 1.852 178.192 176.300 0.066 0.000 0.994 216 D CA 1.113 55.032 54.000 -0.136 0.000 0.830 216 D CB -0.232 40.556 40.800 -0.021 0.000 0.959 216 D HN 0.256 nan 8.370 nan 0.000 0.452 217 R N -0.226 120.353 120.500 0.133 0.000 2.073 217 R HA -0.151 4.189 4.340 0.000 0.000 0.234 217 R C 2.264 178.762 176.300 0.330 0.000 1.134 217 R CA 1.072 57.323 56.100 0.251 0.000 0.952 217 R CB -0.337 30.068 30.300 0.176 0.000 0.850 217 R HN 0.036 nan 8.270 nan 0.000 0.433 218 F N 0.878 120.859 119.950 0.051 0.000 2.126 218 F HA -0.196 4.331 4.527 0.000 0.000 0.299 218 F C 2.221 178.027 175.800 0.009 0.000 1.096 218 F CA 0.849 58.895 58.000 0.077 0.000 1.255 218 F CB -0.590 38.511 39.000 0.167 0.000 0.997 218 F HN 0.070 nan 8.300 nan 0.000 0.479 219 L N -1.686 119.605 121.223 0.113 0.000 2.056 219 L HA -0.205 4.135 4.340 0.000 0.000 0.207 219 L C 2.449 179.272 176.870 -0.079 0.000 1.078 219 L CA 1.732 56.536 54.840 -0.060 0.000 0.749 219 L CB -1.383 40.525 42.059 -0.253 0.000 0.901 219 L HN 0.081 nan 8.230 nan 0.000 0.433 220 F N -0.462 119.519 119.950 0.051 0.000 2.186 220 F HA -0.134 4.393 4.527 0.000 0.000 0.299 220 F C 2.551 178.357 175.800 0.010 0.000 1.090 220 F CA 0.747 58.768 58.000 0.035 0.000 1.307 220 F CB -1.033 37.997 39.000 0.049 0.000 1.019 220 F HN -0.200 nan 8.300 nan 0.000 0.489 221 V N -0.097 119.912 119.914 0.158 0.000 2.343 221 V HA -0.308 3.812 4.120 0.000 0.000 0.247 221 V C 2.604 178.660 176.094 -0.063 0.000 1.051 221 V CA 1.703 63.989 62.300 -0.022 0.000 1.036 221 V CB -1.342 30.355 31.823 -0.209 0.000 0.654 221 V HN 0.348 nan 8.190 nan 0.000 0.451 222 A N -0.498 122.292 122.820 -0.049 0.000 1.908 222 A HA -0.316 4.004 4.320 0.000 0.000 0.218 222 A C 2.298 179.825 177.584 -0.094 0.000 1.181 222 A CA 2.205 54.157 52.037 -0.142 0.000 0.627 222 A CB -0.574 18.431 19.000 0.008 0.000 0.818 222 A HN 0.629 nan 8.150 nan 0.000 0.445 223 E N -0.300 119.934 120.200 0.056 0.000 2.085 223 E HA -0.154 4.196 4.350 0.000 0.000 0.194 223 E C 2.170 178.808 176.600 0.064 0.000 0.994 223 E CA 1.074 57.540 56.400 0.109 0.000 0.801 223 E CB -0.241 29.533 29.700 0.124 0.000 0.743 223 E HN 0.559 nan 8.360 nan 0.000 0.453 224 A N 1.019 123.869 122.820 0.050 0.000 1.898 224 A HA -0.141 4.179 4.320 0.000 0.000 0.216 224 A C 2.153 179.783 177.584 0.076 0.000 1.181 224 A CA 1.159 53.245 52.037 0.082 0.000 0.620 224 A CB -0.584 18.486 19.000 0.116 0.000 0.819 224 A HN 0.298 nan 8.150 nan 0.000 0.442 225 I N -1.586 118.954 120.570 -0.050 0.000 2.127 225 I HA -0.314 3.856 4.170 0.000 0.000 0.241 225 I C 2.391 178.480 176.117 -0.046 0.000 1.075 225 I CA 1.614 62.847 61.300 -0.113 0.000 1.334 225 I CB -0.493 37.311 38.000 -0.327 0.000 1.040 225 I HN 0.386 nan 8.210 nan 0.000 0.405 226 Y N 0.760 121.097 120.300 0.062 0.000 2.242 226 Y HA -0.216 4.334 4.550 0.000 0.000 0.291 226 Y C 2.532 178.454 175.900 0.038 0.000 1.137 226 Y CA 1.073 59.199 58.100 0.043 0.000 1.181 226 Y CB -0.789 37.689 38.460 0.029 0.000 0.989 226 Y HN 0.125 nan 8.280 nan 0.000 0.527 227 K N 0.185 120.681 120.400 0.160 0.000 2.026 227 K HA -0.145 4.175 4.320 0.000 0.000 0.208 227 K C 2.313 179.019 176.600 0.176 0.000 1.048 227 K CA 1.255 57.584 56.287 0.069 0.000 0.929 227 K CB -0.269 32.126 32.500 -0.174 0.000 0.713 227 K HN 0.208 nan 8.250 nan 0.000 0.439 228 A N 0.951 123.931 122.820 0.266 0.000 1.930 228 A HA -0.214 4.106 4.320 0.000 0.000 0.217 228 A C 2.083 179.752 177.584 0.141 0.000 1.175 228 A CA 1.595 53.787 52.037 0.258 0.000 0.627 228 A CB -0.588 18.529 19.000 0.196 0.000 0.815 228 A HN 0.566 nan 8.150 nan 0.000 0.443 229 Q N -0.471 119.406 119.800 0.129 0.000 2.084 229 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 229 Q C 2.160 178.218 176.000 0.096 0.000 0.978 229 Q CA 1.662 57.528 55.803 0.105 0.000 0.844 229 Q CB -0.351 28.474 28.738 0.145 0.000 0.898 229 Q HN 0.596 nan 8.270 nan 0.000 0.426 230 A N 0.635 123.521 122.820 0.110 0.000 1.933 230 A HA -0.229 4.091 4.320 0.000 0.000 0.218 230 A C 1.874 179.501 177.584 0.072 0.000 1.175 230 A CA 1.629 53.714 52.037 0.079 0.000 0.628 230 A CB -0.605 18.437 19.000 0.070 0.000 0.814 230 A HN 0.625 nan 8.150 nan 0.000 0.444 231 E N -0.461 119.797 120.200 0.096 0.000 2.107 231 E HA -0.141 4.209 4.350 0.000 0.000 0.191 231 E C 1.939 178.578 176.600 0.065 0.000 0.982 231 E CA 1.648 58.105 56.400 0.094 0.000 0.809 231 E CB -0.022 29.773 29.700 0.157 0.000 0.756 231 E HN 0.727 nan 8.360 nan 0.000 0.459 232 T N -4.059 110.529 114.554 0.057 0.000 3.037 232 T HA 0.249 4.599 4.350 0.000 0.000 0.252 232 T C 1.550 176.266 174.700 0.026 0.000 1.073 232 T CA 0.576 62.695 62.100 0.032 0.000 1.091 232 T CB 0.524 69.402 68.868 0.017 0.000 0.935 232 T HN 0.290 nan 8.240 nan 0.000 0.488 233 G N 1.334 110.154 108.800 0.033 0.000 2.155 233 G HA2 -0.226 3.734 3.960 0.000 0.000 0.257 233 G HA3 -0.226 3.734 3.960 0.000 0.000 0.257 233 G C -0.265 174.646 174.900 0.017 0.000 0.983 233 G CA 0.295 45.411 45.100 0.027 0.000 0.676 233 G HN 0.677 nan 8.290 nan 0.000 0.528 234 E N -0.475 119.730 120.200 0.008 0.000 2.195 234 E HA 0.523 4.873 4.350 0.000 0.000 0.271 234 E C 0.300 176.890 176.600 -0.017 0.000 0.923 234 E CA -1.074 55.317 56.400 -0.015 0.000 0.790 234 E CB 2.496 32.173 29.700 -0.038 0.000 1.155 234 E HN 0.067 nan 8.360 nan 0.000 0.402 235 V N 3.702 123.597 119.914 -0.031 0.000 2.673 235 V HA -0.017 4.103 4.120 0.000 0.000 0.303 235 V C 0.272 176.321 176.094 -0.075 0.000 1.046 235 V CA 0.489 62.774 62.300 -0.025 0.000 1.126 235 V CB 0.076 31.882 31.823 -0.029 0.000 0.934 235 V HN 0.526 nan 8.190 nan 0.000 0.487 236 K N 2.849 123.229 120.400 -0.034 0.000 2.395 236 K HA 0.830 5.150 4.320 0.000 0.000 0.247 236 K C 0.015 176.621 176.600 0.010 0.000 0.973 236 K CA -0.385 55.865 56.287 -0.062 0.000 0.828 236 K CB 2.383 34.873 32.500 -0.017 0.000 1.272 236 K HN 0.856 nan 8.250 nan 0.000 0.439 237 G N 0.036 108.885 108.800 0.081 0.000 2.684 237 G HA2 0.412 4.372 3.960 0.000 0.000 0.290 237 G HA3 0.412 4.372 3.960 0.000 0.000 0.290 237 G C -1.882 173.191 174.900 0.288 0.000 1.425 237 G CA -0.265 44.988 45.100 0.256 0.000 0.822 237 G HN 0.542 nan 8.290 nan 0.000 0.482 238 H N 0.058 119.189 119.070 0.102 0.000 2.877 238 H HA 0.329 4.885 4.556 0.000 0.000 0.347 238 H C -1.210 174.130 175.328 0.019 0.000 1.042 238 H CA -0.562 55.476 56.048 -0.018 0.000 1.276 238 H CB 1.460 31.206 29.762 -0.027 0.000 1.681 238 H HN 0.365 nan 8.280 nan 0.000 0.521 239 Y N 5.495 125.562 120.300 -0.387 0.000 2.674 239 Y HA 0.134 4.684 4.550 0.000 0.000 0.354 239 Y C 0.657 176.458 175.900 -0.165 0.000 1.089 239 Y CA -0.624 57.309 58.100 -0.277 0.000 1.444 239 Y CB -0.531 37.713 38.460 -0.360 0.000 1.187 239 Y HN 0.317 nan 8.280 nan 0.000 0.523 240 L N 3.740 124.994 121.223 0.052 0.000 2.319 240 L HA 0.169 4.509 4.340 0.000 0.000 0.280 240 L C 0.643 177.511 176.870 -0.002 0.000 1.099 240 L CA 0.005 54.769 54.840 -0.127 0.000 0.828 240 L CB 0.415 42.007 42.059 -0.778 0.000 1.150 240 L HN 0.621 nan 8.230 nan 0.000 0.442 241 N N 1.852 120.634 118.700 0.137 0.000 2.420 241 N HA 0.200 4.940 4.740 0.000 0.000 0.262 241 N C 0.568 176.215 175.510 0.229 0.000 1.144 241 N CA -0.097 53.058 53.050 0.176 0.000 0.952 241 N CB 1.114 39.691 38.487 0.151 0.000 1.081 241 N HN 0.774 nan 8.380 nan 0.000 0.480 242 A N 2.687 125.601 122.820 0.156 0.000 2.238 242 A HA 0.075 4.395 4.320 0.000 0.000 0.210 242 A C 0.700 178.308 177.584 0.039 0.000 1.179 242 A CA 0.029 52.104 52.037 0.064 0.000 0.827 242 A CB 0.053 19.062 19.000 0.015 0.000 0.856 242 A HN 0.590 nan 8.150 nan 0.000 0.488 243 T N 1.783 116.412 114.554 0.126 0.000 2.908 243 T HA 0.446 4.796 4.350 0.000 0.000 0.301 243 T C 0.206 174.905 174.700 -0.002 0.000 1.019 243 T CA 0.961 63.134 62.100 0.121 0.000 1.152 243 T CB 0.636 69.509 68.868 0.008 0.000 0.966 243 T HN 0.736 nan 8.240 nan 0.000 0.540 244 A N 2.374 125.187 122.820 -0.012 0.000 2.588 244 A HA 0.792 5.112 4.320 0.000 0.000 0.290 244 A C 1.269 178.824 177.584 -0.048 0.000 1.136 244 A CA -0.284 51.709 52.037 -0.072 0.000 0.681 244 A CB 0.591 19.499 19.000 -0.153 0.000 1.282 244 A HN 0.756 nan 8.150 nan 0.000 0.421 245 G N -0.720 108.046 108.800 -0.057 0.000 2.448 245 G HA2 0.342 4.302 3.960 0.000 0.000 0.218 245 G HA3 0.342 4.302 3.960 0.000 0.000 0.218 245 G C 0.676 175.553 174.900 -0.038 0.000 1.135 245 G CA 1.809 46.884 45.100 -0.041 0.000 0.784 245 G HN 1.655 nan 8.290 nan 0.000 0.543 246 T N -3.761 110.762 114.554 -0.052 0.000 2.896 246 T HA 0.288 4.638 4.350 0.000 0.000 0.297 246 T C 1.350 176.009 174.700 -0.067 0.000 1.108 246 T CA -0.084 61.986 62.100 -0.049 0.000 1.004 246 T CB 1.201 70.040 68.868 -0.047 0.000 1.159 246 T HN 0.374 nan 8.240 nan 0.000 0.499 247 C N 0.535 119.799 119.300 -0.060 0.000 2.422 247 C HA 0.014 4.474 4.460 0.000 0.000 0.279 247 C C 2.128 177.054 174.990 -0.107 0.000 1.305 247 C CA 1.072 60.042 59.018 -0.081 0.000 1.757 247 C CB -1.605 26.097 27.740 -0.063 0.000 1.962 247 C HN 0.962 nan 8.230 nan 0.000 0.499 248 E N 1.119 121.266 120.200 -0.088 0.000 2.072 248 E HA -0.108 4.242 4.350 0.000 0.000 0.191 248 E C 2.358 178.880 176.600 -0.130 0.000 0.985 248 E CA 1.381 57.725 56.400 -0.093 0.000 0.801 248 E CB -0.309 29.354 29.700 -0.061 0.000 0.750 248 E HN 0.616 nan 8.360 nan 0.000 0.452 249 E N 0.208 120.326 120.200 -0.137 0.000 2.072 249 E HA -0.163 4.187 4.350 0.000 0.000 0.191 249 E C 2.022 178.439 176.600 -0.306 0.000 0.985 249 E CA 0.778 57.056 56.400 -0.202 0.000 0.801 249 E CB -0.287 29.310 29.700 -0.171 0.000 0.750 249 E HN 0.317 nan 8.360 nan 0.000 0.452 250 M N -0.197 119.259 119.600 -0.240 0.000 2.082 250 M HA -0.212 4.268 4.480 0.000 0.000 0.258 250 M C 1.938 178.055 176.300 -0.305 0.000 1.069 250 M CA 1.463 56.611 55.300 -0.253 0.000 1.102 250 M CB 0.002 32.487 32.600 -0.191 0.000 1.336 250 M HN 0.035 nan 8.290 nan 0.000 0.404 251 M N 0.085 119.512 119.600 -0.288 0.000 2.175 251 M HA -0.154 4.326 4.480 0.000 0.000 0.264 251 M C 1.918 178.015 176.300 -0.338 0.000 1.063 251 M CA 1.667 56.752 55.300 -0.358 0.000 1.119 251 M CB -1.141 31.286 32.600 -0.289 0.000 1.377 251 M HN 0.273 nan 8.290 nan 0.000 0.415 252 K N -0.136 120.100 120.400 -0.274 0.000 2.063 252 K HA -0.156 4.164 4.320 0.000 0.000 0.208 252 K C 2.147 178.556 176.600 -0.318 0.000 1.048 252 K CA 1.358 57.517 56.287 -0.214 0.000 0.928 252 K CB -0.092 32.317 32.500 -0.151 0.000 0.713 252 K HN 0.333 nan 8.250 nan 0.000 0.442 253 R N 0.111 120.248 120.500 -0.604 0.000 2.073 253 R HA -0.039 4.301 4.340 0.000 0.000 0.229 253 R C 2.427 178.680 176.300 -0.078 0.000 1.120 253 R CA 1.126 56.799 56.100 -0.711 0.000 0.967 253 R CB -0.359 29.424 30.300 -0.863 0.000 0.862 253 R HN 0.164 nan 8.270 nan 0.000 0.436 254 A N 1.308 124.037 122.820 -0.152 0.000 1.908 254 A HA -0.070 4.250 4.320 0.000 0.000 0.218 254 A C 1.451 179.048 177.584 0.021 0.000 1.181 254 A CA 0.991 52.977 52.037 -0.084 0.000 0.627 254 A CB -0.543 18.235 19.000 -0.369 0.000 0.818 254 A HN 0.061 nan 8.150 nan 0.000 0.445 258 K N 0.499 121.037 120.400 0.230 0.000 2.063 258 K HA -0.182 4.138 4.320 0.000 0.000 0.208 258 K C 1.280 177.979 176.600 0.165 0.000 1.048 258 K CA 1.849 58.255 56.287 0.198 0.000 0.928 258 K CB -0.103 32.544 32.500 0.245 0.000 0.713 258 K HN 0.427 nan 8.250 nan 0.000 0.442 259 E N 0.558 120.862 120.200 0.173 0.000 2.347 259 E HA -0.090 4.260 4.350 0.000 0.000 0.196 259 E C 1.889 178.574 176.600 0.142 0.000 1.008 259 E CA 0.581 57.065 56.400 0.140 0.000 0.852 259 E CB 0.106 29.884 29.700 0.129 0.000 0.783 259 E HN 0.413 nan 8.360 nan 0.000 0.505 260 L N -0.470 120.858 121.223 0.175 0.000 2.558 260 L HA 0.122 4.462 4.340 0.000 0.000 0.225 260 L C 1.389 178.403 176.870 0.240 0.000 1.128 260 L CA 0.461 55.420 54.840 0.197 0.000 0.868 260 L CB -0.044 42.137 42.059 0.204 0.000 1.006 260 L HN 0.185 nan 8.230 nan 0.000 0.454 261 G N 0.720 109.637 108.800 0.195 0.000 2.148 261 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 261 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 261 G C 0.394 175.433 174.900 0.233 0.000 0.981 261 G CA 0.306 45.525 45.100 0.198 0.000 0.670 261 G HN 0.261 nan 8.290 nan 0.000 0.528 262 V N -2.280 117.742 119.914 0.179 0.000 2.953 262 V HA 0.719 4.839 4.120 0.000 0.000 0.304 262 V C -0.061 176.088 176.094 0.092 0.000 1.073 262 V CA -0.871 61.487 62.300 0.097 0.000 1.064 262 V CB 1.204 33.027 31.823 0.001 0.000 1.047 262 V HN 0.030 nan 8.190 nan 0.000 0.478 263 P HA 0.275 nan 4.420 nan 0.000 0.227 263 P C 0.103 177.442 177.300 0.064 0.000 1.161 263 P CA 0.761 63.913 63.100 0.086 0.000 0.788 263 P CB 0.483 32.260 31.700 0.129 0.000 0.822 264 I N -0.321 120.292 120.570 0.072 0.000 2.775 264 I HA 0.365 4.535 4.170 0.000 0.000 0.295 264 I C -1.164 174.970 176.117 0.028 0.000 1.287 264 I CA -1.552 59.765 61.300 0.027 0.000 1.029 264 I CB 2.282 40.295 38.000 0.021 0.000 1.282 264 I HN -0.254 nan 8.210 nan 0.000 0.426 265 I N 4.326 124.893 120.570 -0.006 0.000 3.170 265 I HA 0.697 4.867 4.170 0.000 0.000 0.312 265 I C -0.932 175.185 176.117 0.000 0.000 1.085 265 I CA -0.989 60.319 61.300 0.013 0.000 0.999 265 I CB 2.196 40.221 38.000 0.043 0.000 1.233 265 I HN 0.698 nan 8.210 nan 0.000 0.467 266 M N 1.422 121.062 119.600 0.068 0.000 2.658 266 M HA 0.649 5.129 4.480 0.000 0.000 0.295 266 M C -1.499 174.906 176.300 0.176 0.000 1.248 266 M CA -0.577 54.793 55.300 0.117 0.000 0.843 266 M CB 2.264 34.989 32.600 0.209 0.000 1.749 266 M HN 0.792 nan 8.290 nan 0.000 0.464 267 H N -0.433 118.663 119.070 0.042 0.000 2.974 267 H HA 0.451 5.007 4.556 0.000 0.000 0.366 267 H C -2.002 173.364 175.328 0.063 0.000 1.155 267 H CA -0.504 55.561 56.048 0.028 0.000 1.186 267 H CB 1.821 31.582 29.762 -0.001 0.000 1.799 267 H HN 0.767 nan 8.280 nan 0.000 0.541 268 D N 4.813 124.929 120.400 -0.473 0.000 2.441 268 D HA 0.011 4.651 4.640 0.000 0.000 0.221 268 D C 0.728 176.711 176.300 -0.529 0.000 1.156 268 D CA -0.169 53.638 54.000 -0.323 0.000 0.896 268 D CB -0.050 40.601 40.800 -0.248 0.000 1.028 268 D HN 0.609 nan 8.370 nan 0.000 0.509 269 Y N 1.145 121.177 120.300 -0.447 0.000 2.293 269 Y HA -0.054 4.496 4.550 0.000 0.000 0.291 269 Y C 1.371 176.975 175.900 -0.494 0.000 1.137 269 Y CA 0.849 58.699 58.100 -0.416 0.000 1.202 269 Y CB -0.514 37.778 38.460 -0.279 0.000 0.990 269 Y HN 0.236 nan 8.280 nan 0.000 0.537 270 L N 0.404 121.108 121.223 -0.864 0.000 2.162 270 L HA -0.046 4.294 4.340 0.000 0.000 0.205 270 L C 2.616 179.223 176.870 -0.439 0.000 1.086 270 L CA 1.492 55.847 54.840 -0.809 0.000 0.778 270 L CB -0.698 40.911 42.059 -0.750 0.000 0.928 270 L HN 0.433 nan 8.230 nan 0.000 0.446 271 T N -3.676 110.679 114.554 -0.332 0.000 2.978 271 T HA 0.002 4.352 4.350 0.000 0.000 0.262 271 T C 1.895 176.483 174.700 -0.187 0.000 1.063 271 T CA 0.788 62.757 62.100 -0.218 0.000 1.140 271 T CB -0.494 68.273 68.868 -0.167 0.000 0.886 271 T HN 0.304 nan 8.240 nan 0.000 0.470 272 G N 1.387 110.045 108.800 -0.237 0.000 2.394 272 G HA2 0.429 4.389 3.960 0.000 0.000 0.215 272 G HA3 0.429 4.389 3.960 0.000 0.000 0.215 272 G C 0.861 175.735 174.900 -0.044 0.000 1.165 272 G CA 0.244 45.286 45.100 -0.096 0.000 0.784 272 G HN 1.237 nan 8.290 nan 0.000 0.535 273 G N -2.017 106.700 108.800 -0.138 0.000 2.539 273 G HA2 -0.001 3.959 3.960 0.000 0.000 0.686 273 G HA3 -0.001 3.959 3.960 0.000 0.000 0.686 273 G C 0.100 174.946 174.900 -0.089 0.000 1.258 273 G CA -0.196 44.807 45.100 -0.161 0.000 0.846 273 G HN 0.068 nan 8.290 nan 0.000 0.647 274 F N 0.564 120.510 119.950 -0.007 0.000 2.186 274 F HA 0.008 4.535 4.527 0.000 0.000 0.299 274 F C 3.092 178.914 175.800 0.036 0.000 1.090 274 F CA 2.265 60.276 58.000 0.018 0.000 1.307 274 F CB -0.488 38.471 39.000 -0.069 0.000 1.019 274 F HN 0.550 nan 8.300 nan 0.000 0.489 275 T N -0.190 114.482 114.554 0.198 0.000 2.674 275 T HA -0.186 4.164 4.350 0.000 0.000 0.265 275 T C 2.334 177.078 174.700 0.074 0.000 1.039 275 T CA 1.432 63.604 62.100 0.119 0.000 1.150 275 T CB -0.703 68.215 68.868 0.082 0.000 0.864 275 T HN 0.276 nan 8.240 nan 0.000 0.427 276 A N 2.032 124.887 122.820 0.058 0.000 1.902 276 A HA -0.153 4.167 4.320 0.000 0.000 0.217 276 A C 2.270 179.813 177.584 -0.068 0.000 1.181 276 A CA 1.651 53.683 52.037 -0.008 0.000 0.623 276 A CB -0.833 18.178 19.000 0.018 0.000 0.818 276 A HN 0.541 nan 8.150 nan 0.000 0.443 277 N N -0.527 118.211 118.700 0.063 0.000 2.120 277 N HA -0.148 4.592 4.740 0.000 0.000 0.188 277 N C 1.633 177.162 175.510 0.033 0.000 1.024 277 N CA 2.062 55.144 53.050 0.054 0.000 0.852 277 N CB -0.174 38.470 38.487 0.262 0.000 1.003 277 N HN 0.442 nan 8.380 nan 0.000 0.424 278 T N 0.054 114.666 114.554 0.096 0.000 2.746 278 T HA -0.056 4.294 4.350 0.000 0.000 0.267 278 T C 2.124 176.843 174.700 0.031 0.000 1.039 278 T CA 1.210 63.360 62.100 0.083 0.000 1.142 278 T CB -0.311 68.627 68.868 0.117 0.000 0.866 278 T HN 0.200 nan 8.240 nan 0.000 0.444 279 S N 1.218 116.924 115.700 0.010 0.000 2.359 279 S HA -0.065 4.405 4.470 0.000 0.000 0.224 279 S C 1.934 176.531 174.600 -0.005 0.000 1.035 279 S CA 0.856 59.054 58.200 -0.004 0.000 1.018 279 S CB -0.489 62.695 63.200 -0.027 0.000 0.876 279 S HN 0.266 nan 8.310 nan 0.000 0.448 280 L N 1.637 122.816 121.223 -0.073 0.000 2.056 280 L HA 0.044 4.384 4.340 0.000 0.000 0.207 280 L C 2.328 179.207 176.870 0.015 0.000 1.078 280 L CA 1.779 56.574 54.840 -0.076 0.000 0.749 280 L CB -0.958 40.945 42.059 -0.260 0.000 0.901 280 L HN 0.246 nan 8.230 nan 0.000 0.433 281 A N -0.357 122.457 122.820 -0.009 0.000 1.933 281 A HA -0.184 4.136 4.320 0.000 0.000 0.218 281 A C 2.256 179.836 177.584 -0.007 0.000 1.175 281 A CA 2.058 54.089 52.037 -0.010 0.000 0.628 281 A CB -0.859 18.131 19.000 -0.018 0.000 0.814 281 A HN 0.499 nan 8.150 nan 0.000 0.444 282 I N -2.137 118.441 120.570 0.012 0.000 2.226 282 I HA -0.263 3.907 4.170 0.000 0.000 0.245 282 I C 2.427 178.554 176.117 0.015 0.000 1.100 282 I CA 1.672 62.974 61.300 0.003 0.000 1.374 282 I CB -0.394 37.614 38.000 0.013 0.000 1.057 282 I HN 0.531 nan 8.210 nan 0.000 0.413 283 Y N 0.949 121.225 120.300 -0.040 0.000 2.128 283 Y HA -0.347 4.203 4.550 0.000 0.000 0.284 283 Y C 2.714 178.608 175.900 -0.010 0.000 1.154 283 Y CA 1.735 59.819 58.100 -0.026 0.000 1.149 283 Y CB -0.425 38.016 38.460 -0.033 0.000 0.976 283 Y HN 0.196 nan 8.280 nan 0.000 0.505 284 C N 0.039 119.388 119.300 0.080 0.000 2.429 284 C HA -0.129 4.331 4.460 0.000 0.000 0.277 284 C C 2.727 177.700 174.990 -0.028 0.000 1.262 284 C CA 1.336 60.385 59.018 0.051 0.000 1.733 284 C CB -1.210 26.586 27.740 0.094 0.000 2.010 284 C HN 0.566 nan 8.230 nan 0.000 0.483 285 R N 1.831 122.258 120.500 -0.122 0.000 2.091 285 R HA -0.111 4.229 4.340 0.000 0.000 0.238 285 R C 1.461 177.687 176.300 -0.124 0.000 1.136 285 R CA 1.984 57.967 56.100 -0.195 0.000 0.959 285 R CB -0.879 29.316 30.300 -0.175 0.000 0.856 285 R HN 0.437 nan 8.270 nan 0.000 0.437 286 D N -0.520 119.785 120.400 -0.158 0.000 2.317 286 D HA -0.013 4.627 4.640 0.000 0.000 0.211 286 D C 0.401 176.580 176.300 -0.202 0.000 0.966 286 D CA 0.738 54.637 54.000 -0.169 0.000 0.876 286 D CB 0.071 40.767 40.800 -0.173 0.000 0.927 286 D HN 0.346 nan 8.370 nan 0.000 0.519 287 N N -0.766 117.781 118.700 -0.254 0.000 2.159 287 N HA 0.107 4.847 4.740 0.000 0.000 0.217 287 N C 0.862 176.341 175.510 -0.051 0.000 1.223 287 N CA 0.365 53.285 53.050 -0.216 0.000 0.896 287 N CB 1.989 40.198 38.487 -0.463 0.000 1.064 287 N HN 0.059 nan 8.380 nan 0.000 0.518 288 G N 1.698 110.525 108.800 0.044 0.000 2.176 288 G HA2 -0.261 3.699 3.960 0.000 0.000 0.252 288 G HA3 -0.261 3.699 3.960 0.000 0.000 0.252 288 G C -0.166 174.764 174.900 0.051 0.000 1.024 288 G CA 0.039 45.211 45.100 0.119 0.000 0.755 288 G HN 0.232 nan 8.290 nan 0.000 0.507 289 L N 0.039 121.342 121.223 0.133 0.000 2.307 289 L HA 0.553 4.893 4.340 0.000 0.000 0.282 289 L C 1.193 178.122 176.870 0.099 0.000 1.051 289 L CA -1.032 53.858 54.840 0.085 0.000 0.804 289 L CB 1.193 43.327 42.059 0.125 0.000 1.197 289 L HN 0.080 nan 8.230 nan 0.000 0.431 290 L N 3.594 124.797 121.223 -0.035 0.000 2.452 290 L HA 0.205 4.545 4.340 0.000 0.000 0.267 290 L C -0.419 176.398 176.870 -0.089 0.000 1.188 290 L CA -0.224 54.582 54.840 -0.056 0.000 0.821 290 L CB 0.861 42.824 42.059 -0.160 0.000 1.102 290 L HN 0.382 nan 8.230 nan 0.000 0.470 291 L N 2.556 123.694 121.223 -0.142 0.000 2.377 291 L HA 0.342 4.682 4.340 0.000 0.000 0.270 291 L C -0.608 176.075 176.870 -0.312 0.000 0.991 291 L CA -0.249 54.495 54.840 -0.161 0.000 0.851 291 L CB 1.050 43.068 42.059 -0.069 0.000 1.218 291 L HN 0.451 nan 8.230 nan 0.000 0.420 292 H N 5.380 124.152 119.070 -0.497 0.000 2.620 292 H HA 0.565 5.121 4.556 0.000 0.000 0.313 292 H C -0.832 174.370 175.328 -0.211 0.000 1.075 292 H CA -0.400 55.313 56.048 -0.559 0.000 1.397 292 H CB 0.741 29.898 29.762 -1.008 0.000 1.446 292 H HN 0.496 nan 8.280 nan 0.000 0.493 293 I N 5.797 126.009 120.570 -0.596 0.000 2.339 293 I HA 0.113 4.283 4.170 0.000 0.000 0.290 293 I C 0.136 176.085 176.117 -0.281 0.000 0.994 293 I CA -0.443 60.669 61.300 -0.314 0.000 1.191 293 I CB 0.881 38.687 38.000 -0.324 0.000 1.343 293 I HN 0.717 nan 8.210 nan 0.000 0.458 294 H N 7.449 126.432 119.070 -0.145 0.000 2.473 294 H HA 0.304 4.860 4.556 0.000 0.000 0.327 294 H C 0.394 175.679 175.328 -0.072 0.000 1.105 294 H CA -0.375 55.548 56.048 -0.208 0.000 1.280 294 H CB 1.406 31.087 29.762 -0.136 0.000 1.450 294 H HN 0.578 nan 8.280 nan 0.000 0.492 295 R N 3.106 123.390 120.500 -0.359 0.000 2.568 295 R HA 0.402 4.742 4.340 0.000 0.000 0.288 295 R C 0.221 176.530 176.300 0.014 0.000 1.077 295 R CA -0.408 55.679 56.100 -0.021 0.000 1.102 295 R CB -0.011 30.247 30.300 -0.071 0.000 1.278 295 R HN 0.381 nan 8.270 nan 0.000 0.560 296 A N 1.635 124.564 122.820 0.182 0.000 2.608 296 A HA -0.009 4.311 4.320 0.000 0.000 0.239 296 A C 0.962 178.540 177.584 -0.009 0.000 1.018 296 A CA 1.133 53.263 52.037 0.155 0.000 0.766 296 A CB -0.264 18.801 19.000 0.108 0.000 0.928 296 A HN 0.880 nan 8.150 nan 0.000 0.512 297 M N 0.407 119.986 119.600 -0.034 0.000 2.995 297 M HA -0.308 4.172 4.480 0.000 0.000 0.207 297 M C 1.024 177.253 176.300 -0.118 0.000 0.593 297 M CA 1.965 57.205 55.300 -0.100 0.000 0.791 297 M CB -2.049 30.480 32.600 -0.119 0.000 2.827 297 M HN 1.283 nan 8.290 nan 0.000 0.293 298 H N -0.690 118.309 119.070 -0.117 0.000 2.387 298 H HA 0.179 4.735 4.556 0.000 0.000 0.299 298 H C 1.715 177.009 175.328 -0.056 0.000 1.099 298 H CA 2.069 58.076 56.048 -0.067 0.000 1.315 298 H CB -0.564 29.186 29.762 -0.021 0.000 1.380 298 H HN 0.509 nan 8.280 nan 0.000 0.513 299 A N 1.120 123.388 122.820 -0.919 0.000 2.119 299 A HA 0.015 4.335 4.320 0.000 0.000 0.217 299 A C 2.472 179.904 177.584 -0.254 0.000 1.153 299 A CA 0.965 52.642 52.037 -0.600 0.000 0.692 299 A CB -0.674 17.968 19.000 -0.598 0.000 0.799 299 A HN 0.360 nan 8.150 nan 0.000 0.458 300 V N -0.181 119.617 119.914 -0.194 0.000 2.392 300 V HA -0.256 3.864 4.120 0.000 0.000 0.249 300 V C 2.211 178.275 176.094 -0.049 0.000 1.059 300 V CA 2.193 64.434 62.300 -0.099 0.000 1.051 300 V CB -0.519 31.255 31.823 -0.082 0.000 0.658 300 V HN 0.625 nan 8.190 nan 0.000 0.455 301 I N 0.421 120.965 120.570 -0.044 0.000 2.927 301 I HA -0.001 4.169 4.170 0.000 0.000 0.268 301 I C 1.726 177.861 176.117 0.030 0.000 1.153 301 I CA 1.014 62.316 61.300 0.004 0.000 1.459 301 I CB -0.083 37.928 38.000 0.019 0.000 1.149 301 I HN 0.442 nan 8.210 nan 0.000 0.443 302 D N -0.194 120.216 120.400 0.017 0.000 2.398 302 D HA -0.044 4.596 4.640 0.000 0.000 0.210 302 D C 1.839 178.143 176.300 0.005 0.000 1.094 302 D CA 0.029 54.054 54.000 0.040 0.000 0.839 302 D CB 0.044 40.920 40.800 0.126 0.000 0.963 302 D HN -0.026 nan 8.370 nan 0.000 0.506 303 R N 0.131 120.624 120.500 -0.012 0.000 2.075 303 R HA 0.074 4.414 4.340 0.000 0.000 0.226 303 R C 0.443 176.765 176.300 0.038 0.000 1.114 303 R CA 1.030 57.124 56.100 -0.010 0.000 0.972 303 R CB -0.037 30.235 30.300 -0.046 0.000 0.869 303 R HN 0.031 nan 8.270 nan 0.000 0.437 304 Q N 0.306 120.144 119.800 0.062 0.000 2.235 304 Q HA 0.121 4.461 4.340 0.000 0.000 0.250 304 Q C 0.180 176.253 176.000 0.121 0.000 0.909 304 Q CA -0.097 55.758 55.803 0.087 0.000 0.910 304 Q CB 1.491 30.285 28.738 0.093 0.000 1.223 304 Q HN 0.206 nan 8.270 nan 0.000 0.432 305 R N 1.899 122.469 120.500 0.117 0.000 2.189 305 R HA -0.111 4.229 4.340 0.000 0.000 0.218 305 R C 1.162 177.542 176.300 0.133 0.000 1.074 305 R CA 1.467 57.646 56.100 0.132 0.000 0.991 305 R CB 0.341 30.706 30.300 0.108 0.000 0.883 305 R HN 0.621 nan 8.270 nan 0.000 0.457 306 N N -1.401 117.383 118.700 0.139 0.000 2.356 306 N HA -0.080 4.660 4.740 0.000 0.000 0.178 306 N C -0.387 175.256 175.510 0.222 0.000 1.075 306 N CA 0.465 53.605 53.050 0.149 0.000 0.889 306 N CB 0.185 38.750 38.487 0.129 0.000 0.999 306 N HN 0.218 nan 8.380 nan 0.000 0.464 307 H N -1.398 117.751 119.070 0.131 0.000 3.029 307 H HA 0.567 5.123 4.556 0.000 0.000 0.358 307 H C 0.061 175.504 175.328 0.192 0.000 1.129 307 H CA 0.417 56.576 56.048 0.185 0.000 1.230 307 H CB 1.461 31.316 29.762 0.155 0.000 1.827 307 H HN 0.340 nan 8.280 nan 0.000 0.530 308 G N 2.330 111.090 108.800 -0.066 0.000 2.295 308 G HA2 -0.018 3.942 3.960 0.000 0.000 0.195 308 G HA3 -0.018 3.942 3.960 0.000 0.000 0.195 308 G C -1.531 173.388 174.900 0.032 0.000 1.269 308 G CA -0.322 44.774 45.100 -0.006 0.000 1.170 308 G HN 0.648 nan 8.290 nan 0.000 0.511 309 I N 0.979 121.568 120.570 0.031 0.000 2.499 309 I HA 0.330 4.500 4.170 0.000 0.000 0.288 309 I C 0.179 176.376 176.117 0.134 0.000 1.048 309 I CA -0.876 60.463 61.300 0.065 0.000 1.062 309 I CB 1.980 39.990 38.000 0.017 0.000 1.238 309 I HN 0.670 nan 8.210 nan 0.000 0.426 310 H N 4.802 123.925 119.070 0.089 0.000 2.790 310 H HA 0.005 4.561 4.556 0.000 0.000 0.358 310 H C 0.415 175.854 175.328 0.185 0.000 1.103 310 H CA 0.664 56.811 56.048 0.165 0.000 1.426 310 H CB 1.070 30.928 29.762 0.161 0.000 1.424 310 H HN 0.646 nan 8.280 nan 0.000 0.599 311 F N 5.016 124.848 119.950 -0.197 0.000 2.250 311 F HA -0.196 4.331 4.527 0.000 0.000 0.301 311 F C 2.558 178.315 175.800 -0.072 0.000 1.077 311 F CA 1.520 59.409 58.000 -0.186 0.000 1.348 311 F CB -0.077 38.612 39.000 -0.519 0.000 1.040 311 F HN 0.664 nan 8.300 nan 0.000 0.509 312 R N -0.505 120.226 120.500 0.386 0.000 2.127 312 R HA -0.122 4.218 4.340 0.000 0.000 0.238 312 R C 1.791 178.108 176.300 0.028 0.000 1.134 312 R CA 1.930 58.183 56.100 0.256 0.000 0.975 312 R CB -1.445 29.148 30.300 0.489 0.000 0.865 312 R HN 0.287 nan 8.270 nan 0.000 0.447 313 V N 1.942 121.892 119.914 0.060 0.000 2.379 313 V HA -0.150 3.970 4.120 0.000 0.000 0.245 313 V C 2.480 178.601 176.094 0.044 0.000 1.044 313 V CA 1.442 63.762 62.300 0.032 0.000 1.036 313 V CB -0.395 31.430 31.823 0.004 0.000 0.664 313 V HN 0.269 nan 8.190 nan 0.000 0.453 314 L N 0.178 121.382 121.223 -0.032 0.000 2.131 314 L HA -0.142 4.198 4.340 0.000 0.000 0.210 314 L C 2.689 179.441 176.870 -0.197 0.000 1.092 314 L CA 1.442 56.301 54.840 0.031 0.000 0.759 314 L CB -0.800 41.279 42.059 0.033 0.000 0.903 314 L HN 0.368 nan 8.230 nan 0.000 0.435 315 A N 0.325 122.741 122.820 -0.674 0.000 1.872 315 A HA -0.173 4.147 4.320 0.000 0.000 0.214 315 A C 2.342 179.814 177.584 -0.186 0.000 1.187 315 A CA 1.354 53.048 52.037 -0.573 0.000 0.614 315 A CB -0.273 18.307 19.000 -0.699 0.000 0.826 315 A HN 0.281 nan 8.150 nan 0.000 0.442 316 K N -0.113 120.275 120.400 -0.021 0.000 2.063 316 K HA -0.127 4.193 4.320 0.000 0.000 0.208 316 K C 2.294 178.962 176.600 0.113 0.000 1.048 316 K CA 1.246 57.653 56.287 0.201 0.000 0.928 316 K CB -0.376 32.256 32.500 0.220 0.000 0.713 316 K HN 0.437 nan 8.250 nan 0.000 0.442 317 A N 1.924 124.793 122.820 0.082 0.000 1.902 317 A HA -0.156 4.164 4.320 0.000 0.000 0.217 317 A C 2.076 179.678 177.584 0.031 0.000 1.181 317 A CA 1.094 53.149 52.037 0.030 0.000 0.623 317 A CB -0.551 18.522 19.000 0.121 0.000 0.818 317 A HN 0.251 nan 8.150 nan 0.000 0.443 318 L N -0.351 120.896 121.223 0.039 0.000 2.056 318 L HA -0.122 4.218 4.340 0.000 0.000 0.207 318 L C 2.467 179.218 176.870 -0.199 0.000 1.078 318 L CA 2.322 57.061 54.840 -0.169 0.000 0.749 318 L CB -0.904 40.777 42.059 -0.630 0.000 0.901 318 L HN 0.542 nan 8.230 nan 0.000 0.433 319 R N -0.480 119.886 120.500 -0.224 0.000 2.117 319 R HA -0.214 4.126 4.340 0.000 0.000 0.243 319 R C 2.324 178.486 176.300 -0.231 0.000 1.143 319 R CA 2.058 57.972 56.100 -0.309 0.000 0.968 319 R CB -0.139 29.807 30.300 -0.590 0.000 0.863 319 R HN 0.378 nan 8.270 nan 0.000 0.444 320 M N -0.986 118.499 119.600 -0.192 0.000 2.099 320 M HA -0.130 4.350 4.480 0.000 0.000 0.262 320 M C 2.524 178.739 176.300 -0.142 0.000 1.067 320 M CA 1.818 56.914 55.300 -0.340 0.000 1.124 320 M CB -0.266 31.864 32.600 -0.783 0.000 1.353 320 M HN 0.149 nan 8.290 nan 0.000 0.410 321 S N -0.348 115.319 115.700 -0.054 0.000 2.368 321 S HA 0.069 4.539 4.470 0.000 0.000 0.225 321 S C 0.838 175.472 174.600 0.057 0.000 1.030 321 S CA 1.281 59.544 58.200 0.103 0.000 0.999 321 S CB -0.354 63.001 63.200 0.258 0.000 0.844 321 S HN 0.670 nan 8.310 nan 0.000 0.459 322 G N -1.523 107.258 108.800 -0.031 0.000 3.088 322 G HA2 0.422 4.382 3.960 0.000 0.000 0.620 322 G HA3 0.422 4.382 3.960 0.000 0.000 0.620 322 G C -0.352 174.482 174.900 -0.110 0.000 1.375 322 G CA -0.455 44.603 45.100 -0.069 0.000 1.016 322 G HN 1.002 nan 8.290 nan 0.000 0.590 323 G N 0.527 109.239 108.800 -0.147 0.000 2.733 323 G HA2 0.601 4.561 3.960 0.000 0.000 0.297 323 G HA3 0.601 4.561 3.960 0.000 0.000 0.297 323 G C -0.126 174.686 174.900 -0.146 0.000 1.452 323 G CA 0.125 45.125 45.100 -0.166 0.000 0.940 323 G HN 0.337 nan 8.290 nan 0.000 0.547 324 D N -0.297 120.019 120.400 -0.140 0.000 2.240 324 D HA 0.083 4.723 4.640 0.000 0.000 0.206 324 D C 0.436 176.756 176.300 0.032 0.000 0.963 324 D CA 1.092 55.047 54.000 -0.076 0.000 0.863 324 D CB 0.306 41.049 40.800 -0.095 0.000 0.973 324 D HN 0.577 nan 8.370 nan 0.000 0.501 325 H N -0.946 117.988 119.070 -0.228 0.000 2.747 325 H HA 0.567 5.123 4.556 0.000 0.000 0.371 325 H C -1.144 173.972 175.328 -0.354 0.000 1.161 325 H CA -1.095 54.790 56.048 -0.272 0.000 1.167 325 H CB 2.715 32.287 29.762 -0.316 0.000 1.732 325 H HN -0.141 nan 8.280 nan 0.000 0.544 326 L N 1.574 122.705 121.223 -0.152 0.000 2.526 326 L HA 0.211 4.551 4.340 0.000 0.000 0.263 326 L C -0.946 175.882 176.870 -0.070 0.000 0.943 326 L CA -0.366 54.380 54.840 -0.157 0.000 0.859 326 L CB 1.589 43.562 42.059 -0.143 0.000 1.313 326 L HN 0.716 nan 8.230 nan 0.000 0.406 327 H N 2.633 121.572 119.070 -0.219 0.000 2.928 327 H HA 0.166 4.722 4.556 0.000 0.000 0.338 327 H C 0.341 175.577 175.328 -0.153 0.000 1.047 327 H CA 0.807 56.734 56.048 -0.202 0.000 1.435 327 H CB 1.018 30.591 29.762 -0.315 0.000 1.428 327 H HN 0.776 nan 8.280 nan 0.000 0.590 328 S N 1.853 117.557 115.700 0.007 0.000 2.559 328 S HA 0.288 4.758 4.470 0.000 0.000 0.226 328 S C 1.019 175.707 174.600 0.147 0.000 1.030 328 S CA 0.095 58.391 58.200 0.160 0.000 0.956 328 S CB 1.069 64.477 63.200 0.347 0.000 0.900 328 S HN 1.078 nan 8.310 nan 0.000 0.510 329 G N 1.092 109.902 108.800 0.017 0.000 2.746 329 G HA2 -0.065 3.895 3.960 0.000 0.000 0.685 329 G HA3 -0.065 3.895 3.960 0.000 0.000 0.685 329 G C 0.249 175.234 174.900 0.141 0.000 1.350 329 G CA 0.212 45.340 45.100 0.046 0.000 0.837 329 G HN 1.028 nan 8.290 nan 0.000 0.564 330 T N -3.072 111.526 114.554 0.073 0.000 2.958 330 T HA 0.656 5.006 4.350 0.000 0.000 0.256 330 T C 2.059 176.794 174.700 0.058 0.000 0.983 330 T CA 1.879 64.029 62.100 0.084 0.000 0.924 330 T CB 0.363 69.180 68.868 -0.085 0.000 1.136 330 T HN 2.784 nan 8.240 nan 0.000 0.506 331 A N 1.209 124.041 122.820 0.021 0.000 1.693 331 A HA -0.282 4.038 4.320 0.000 0.000 0.227 331 A C 1.799 179.379 177.584 -0.006 0.000 0.457 331 A CA 2.510 54.549 52.037 0.003 0.000 1.106 331 A CB -2.308 16.685 19.000 -0.012 0.000 1.453 331 A HN 1.507 nan 8.150 nan 0.000 0.714 332 V N -1.770 118.107 119.914 -0.062 0.000 3.650 332 V HA 0.613 4.733 4.120 0.000 0.000 0.271 332 V C 1.398 177.381 176.094 -0.185 0.000 1.281 332 V CA 1.118 63.357 62.300 -0.101 0.000 1.120 332 V CB -0.640 31.085 31.823 -0.163 0.000 0.856 332 V HN 1.670 nan 8.190 nan 0.000 0.443 333 G N 1.347 110.003 108.800 -0.240 0.000 2.531 333 G HA2 0.290 4.250 3.960 0.000 0.000 0.253 333 G HA3 0.290 4.250 3.960 0.000 0.000 0.253 333 G C 0.716 175.318 174.900 -0.496 0.000 1.439 333 G CA 0.043 44.923 45.100 -0.368 0.000 1.056 333 G HN 0.486 nan 8.290 nan 0.000 0.555 334 K N -1.239 118.666 120.400 -0.825 0.000 2.365 334 K HA 0.177 4.497 4.320 0.000 0.000 0.197 334 K C 0.090 176.490 176.600 -0.334 0.000 1.042 334 K CA 0.272 56.023 56.287 -0.893 0.000 0.987 334 K CB -0.198 31.757 32.500 -0.908 0.000 0.779 334 K HN 0.171 nan 8.250 nan 0.000 0.484 335 L N 1.822 122.906 121.223 -0.232 0.000 2.331 335 L HA 0.314 4.654 4.340 0.000 0.000 0.275 335 L C -0.098 176.733 176.870 -0.065 0.000 1.022 335 L CA -0.916 53.848 54.840 -0.126 0.000 0.812 335 L CB 1.769 43.770 42.059 -0.097 0.000 1.257 335 L HN 0.087 nan 8.230 nan 0.000 0.435 336 E N 0.987 121.165 120.200 -0.036 0.000 2.360 336 E HA 0.479 4.829 4.350 0.000 0.000 0.269 336 E C -0.276 176.346 176.600 0.037 0.000 1.022 336 E CA 0.018 56.423 56.400 0.009 0.000 0.887 336 E CB 0.704 30.408 29.700 0.007 0.000 0.990 336 E HN 0.768 nan 8.360 nan 0.000 0.426 337 G N 4.404 113.236 108.800 0.053 0.000 2.213 337 G HA2 -0.064 3.896 3.960 0.000 0.000 0.249 337 G HA3 -0.064 3.896 3.960 0.000 0.000 0.249 337 G C -0.839 174.085 174.900 0.039 0.000 2.618 337 G CA -0.775 44.371 45.100 0.077 0.000 0.788 337 G HN 0.508 nan 8.290 nan 0.000 0.498 338 E N 2.125 122.342 120.200 0.028 0.000 2.418 338 E HA 0.075 4.425 4.350 0.000 0.000 0.261 338 E C 1.555 178.126 176.600 -0.049 0.000 1.070 338 E CA -0.502 55.899 56.400 0.001 0.000 0.931 338 E CB 0.796 30.502 29.700 0.010 0.000 0.954 338 E HN 0.572 nan 8.360 nan 0.000 0.439 339 R N 2.930 123.399 120.500 -0.051 0.000 2.096 339 R HA -0.196 4.144 4.340 0.000 0.000 0.240 339 R C 1.401 177.621 176.300 -0.132 0.000 1.139 339 R CA 1.720 57.765 56.100 -0.091 0.000 0.952 339 R CB -0.007 30.252 30.300 -0.069 0.000 0.854 339 R HN 0.498 nan 8.270 nan 0.000 0.436 340 E N 0.161 120.297 120.200 -0.108 0.000 2.106 340 E HA -0.106 4.244 4.350 0.000 0.000 0.192 340 E C 2.128 178.617 176.600 -0.185 0.000 0.984 340 E CA 1.124 57.451 56.400 -0.122 0.000 0.806 340 E CB -0.182 29.468 29.700 -0.083 0.000 0.750 340 E HN 0.250 nan 8.360 nan 0.000 0.458 341 V N 1.220 121.007 119.914 -0.212 0.000 2.358 341 V HA -0.210 3.910 4.120 0.000 0.000 0.246 341 V C 2.348 177.967 176.094 -0.791 0.000 1.047 341 V CA 2.012 64.076 62.300 -0.394 0.000 1.035 341 V CB -0.969 30.721 31.823 -0.221 0.000 0.658 341 V HN 0.246 nan 8.190 nan 0.000 0.452 342 T N 0.702 114.968 114.554 -0.480 0.000 2.684 342 T HA -0.175 4.175 4.350 0.000 0.000 0.267 342 T C 1.905 176.454 174.700 -0.252 0.000 1.036 342 T CA 1.664 63.575 62.100 -0.314 0.000 1.148 342 T CB -0.360 68.438 68.868 -0.116 0.000 0.863 342 T HN 0.300 nan 8.240 nan 0.000 0.436 343 L N 1.480 122.550 121.223 -0.255 0.000 2.131 343 L HA -0.124 4.216 4.340 0.000 0.000 0.210 343 L C 2.905 179.712 176.870 -0.105 0.000 1.092 343 L CA 1.390 56.120 54.840 -0.183 0.000 0.759 343 L CB -0.669 41.290 42.059 -0.167 0.000 0.903 343 L HN 0.398 nan 8.230 nan 0.000 0.435 344 S N -0.254 115.344 115.700 -0.170 0.000 2.383 344 S HA -0.165 4.305 4.470 0.000 0.000 0.227 344 S C 1.951 176.622 174.600 0.118 0.000 1.026 344 S CA 0.905 59.066 58.200 -0.064 0.000 0.981 344 S CB -0.848 62.287 63.200 -0.108 0.000 0.818 344 S HN 0.408 nan 8.310 nan 0.000 0.472 345 F N 1.401 121.434 119.950 0.138 0.000 2.146 345 F HA -0.043 4.484 4.527 0.000 0.000 0.298 345 F C 2.698 178.572 175.800 0.124 0.000 1.096 345 F CA 0.657 58.761 58.000 0.173 0.000 1.275 345 F CB -0.502 38.667 39.000 0.283 0.000 1.008 345 F HN 0.105 nan 8.300 nan 0.000 0.480 346 V N 0.417 120.499 119.914 0.281 0.000 2.287 346 V HA -0.316 3.804 4.120 0.000 0.000 0.248 346 V C 1.808 177.980 176.094 0.130 0.000 1.053 346 V CA 2.144 64.557 62.300 0.188 0.000 1.027 346 V CB -0.531 31.359 31.823 0.111 0.000 0.646 346 V HN 0.281 nan 8.190 nan 0.000 0.447 347 D N -0.126 120.340 120.400 0.110 0.000 2.144 347 D HA -0.091 4.549 4.640 0.000 0.000 0.200 347 D C 2.124 178.510 176.300 0.143 0.000 0.978 347 D CA 1.046 55.109 54.000 0.105 0.000 0.833 347 D CB -0.241 40.611 40.800 0.088 0.000 0.961 347 D HN 0.339 nan 8.370 nan 0.000 0.470 348 L N 0.610 121.948 121.223 0.191 0.000 2.141 348 L HA -0.080 4.260 4.340 0.000 0.000 0.209 348 L C 2.508 179.453 176.870 0.125 0.000 1.094 348 L CA 0.842 55.845 54.840 0.272 0.000 0.763 348 L CB -0.339 41.905 42.059 0.309 0.000 0.908 348 L HN 0.121 nan 8.230 nan 0.000 0.437 349 M N -1.974 117.642 119.600 0.027 0.000 2.435 349 M HA -0.003 4.477 4.480 0.000 0.000 0.265 349 M C 2.033 178.213 176.300 -0.199 0.000 1.104 349 M CA 1.249 56.460 55.300 -0.149 0.000 1.140 349 M CB -0.024 32.531 32.600 -0.074 0.000 1.372 349 M HN -0.030 nan 8.290 nan 0.000 0.456 350 R N 0.649 121.104 120.500 -0.076 0.000 2.146 350 R HA 0.196 4.536 4.340 0.000 0.000 0.206 350 R C -0.155 176.117 176.300 -0.047 0.000 1.049 350 R CA 0.242 56.308 56.100 -0.056 0.000 1.029 350 R CB 0.169 30.480 30.300 0.018 0.000 0.949 350 R HN 0.387 nan 8.270 nan 0.000 0.471 351 D N 0.232 120.639 120.400 0.011 0.000 2.348 351 D HA 0.006 4.646 4.640 0.000 0.000 0.249 351 D C 0.296 176.693 176.300 0.160 0.000 1.110 351 D CA -0.082 53.975 54.000 0.095 0.000 0.967 351 D CB 1.071 41.960 40.800 0.147 0.000 1.139 351 D HN -0.116 nan 8.370 nan 0.000 0.466 352 D N -1.253 119.278 120.400 0.219 0.000 2.305 352 D HA -0.058 4.582 4.640 0.000 0.000 0.206 352 D C -0.747 175.821 176.300 0.447 0.000 0.974 352 D CA 0.464 54.650 54.000 0.311 0.000 0.871 352 D CB 0.255 41.187 40.800 0.220 0.000 0.947 352 D HN 0.310 nan 8.370 nan 0.000 0.516 353 Y N -0.373 120.055 120.300 0.214 0.000 2.358 353 Y HA 0.421 4.971 4.550 0.000 0.000 0.324 353 Y C -1.735 174.244 175.900 0.132 0.000 1.123 353 Y CA -0.952 57.236 58.100 0.146 0.000 1.067 353 Y CB 1.548 40.060 38.460 0.087 0.000 1.230 353 Y HN -0.338 nan 8.280 nan 0.000 0.429 354 V N 5.931 125.784 119.914 -0.102 0.000 2.443 354 V HA 0.324 4.444 4.120 0.000 0.000 0.293 354 V C -0.449 175.559 176.094 -0.143 0.000 1.021 354 V CA -0.969 61.322 62.300 -0.014 0.000 0.848 354 V CB 1.510 33.376 31.823 0.070 0.000 0.998 354 V HN 0.725 nan 8.190 nan 0.000 0.424 355 E N 2.924 123.114 120.200 -0.017 0.000 2.366 355 E HA 0.170 4.520 4.350 0.000 0.000 0.266 355 E C 0.028 176.620 176.600 -0.014 0.000 1.051 355 E CA -0.522 55.873 56.400 -0.008 0.000 0.884 355 E CB 1.312 31.070 29.700 0.097 0.000 1.006 355 E HN 0.530 nan 8.360 nan 0.000 0.417 356 K N 2.350 122.742 120.400 -0.014 0.000 2.511 356 K HA -0.120 4.200 4.320 0.000 0.000 0.280 356 K C -0.727 175.850 176.600 -0.038 0.000 1.008 356 K CA 0.644 56.918 56.287 -0.021 0.000 1.050 356 K CB 0.342 32.835 32.500 -0.011 0.000 0.889 356 K HN 0.356 nan 8.250 nan 0.000 0.484 357 D N 4.138 124.495 120.400 -0.072 0.000 2.318 357 D HA 0.142 4.782 4.640 0.000 0.000 0.233 357 D C 0.355 176.566 176.300 -0.149 0.000 1.348 357 D CA -0.468 53.480 54.000 -0.086 0.000 0.983 357 D CB 0.680 41.448 40.800 -0.053 0.000 1.416 357 D HN 0.502 nan 8.370 nan 0.000 0.558 358 R N 0.841 121.223 120.500 -0.196 0.000 2.152 358 R HA -0.086 4.254 4.340 0.000 0.000 0.232 358 R C 1.881 178.044 176.300 -0.228 0.000 1.117 358 R CA 1.228 57.147 56.100 -0.303 0.000 0.981 358 R CB -0.585 29.540 30.300 -0.291 0.000 0.870 358 R HN 0.513 nan 8.270 nan 0.000 0.451 359 S N 0.395 116.009 115.700 -0.144 0.000 2.442 359 S HA -0.090 4.380 4.470 0.000 0.000 0.236 359 S C 1.620 176.161 174.600 -0.099 0.000 1.007 359 S CA 0.735 58.872 58.200 -0.105 0.000 0.965 359 S CB -0.051 63.105 63.200 -0.073 0.000 0.773 359 S HN 0.308 nan 8.310 nan 0.000 0.504 360 R N 0.272 120.707 120.500 -0.108 0.000 2.362 360 R HA 0.326 4.666 4.340 0.000 0.000 0.227 360 R C 1.411 177.648 176.300 -0.105 0.000 0.905 360 R CA 0.349 56.392 56.100 -0.094 0.000 1.067 360 R CB 0.085 30.342 30.300 -0.073 0.000 1.078 360 R HN 0.531 nan 8.270 nan 0.000 0.516 361 G N 1.785 110.492 108.800 -0.156 0.000 2.148 361 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 361 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 361 G C 0.141 174.994 174.900 -0.079 0.000 0.981 361 G CA -0.135 44.872 45.100 -0.156 0.000 0.670 361 G HN 0.280 nan 8.290 nan 0.000 0.528 362 I N 0.926 121.430 120.570 -0.111 0.000 2.281 362 I HA 0.303 4.473 4.170 0.000 0.000 0.293 362 I C 1.269 177.328 176.117 -0.096 0.000 1.085 362 I CA -0.865 60.426 61.300 -0.015 0.000 1.257 362 I CB 0.389 38.388 38.000 -0.002 0.000 1.430 362 I HN 0.067 nan 8.210 nan 0.000 0.489 363 Y N 5.209 125.386 120.300 -0.205 0.000 2.475 363 Y HA 0.132 4.682 4.550 0.000 0.000 0.289 363 Y C 0.266 175.801 175.900 -0.608 0.000 1.121 363 Y CA 0.590 58.430 58.100 -0.433 0.000 1.257 363 Y CB -0.012 38.055 38.460 -0.655 0.000 1.026 363 Y HN 0.309 nan 8.280 nan 0.000 0.555 364 F N -1.800 118.244 119.950 0.156 0.000 2.588 364 F HA 0.373 4.900 4.527 0.000 0.000 0.310 364 F C 0.201 175.977 175.800 -0.039 0.000 1.082 364 F CA -1.817 56.219 58.000 0.061 0.000 0.929 364 F CB 0.973 40.000 39.000 0.045 0.000 1.254 364 F HN -0.497 nan 8.300 nan 0.000 0.455 365 T N 1.794 116.417 114.554 0.114 0.000 2.888 365 T HA 0.210 4.560 4.350 0.000 0.000 0.301 365 T C -0.389 174.194 174.700 -0.194 0.000 1.001 365 T CA 0.050 62.091 62.100 -0.098 0.000 1.147 365 T CB 0.501 69.285 68.868 -0.139 0.000 0.931 365 T HN 0.408 nan 8.240 nan 0.000 0.541 366 Q N 2.759 122.358 119.800 -0.335 0.000 2.341 366 Q HA 0.330 4.670 4.340 0.000 0.000 0.268 366 Q C -1.396 174.251 176.000 -0.588 0.000 1.013 366 Q CA -0.659 54.876 55.803 -0.446 0.000 0.798 366 Q CB 1.180 29.686 28.738 -0.388 0.000 1.253 366 Q HN 0.509 nan 8.270 nan 0.000 0.457 367 D N 3.859 123.948 120.400 -0.517 0.000 2.381 367 D HA 0.264 4.904 4.640 0.000 0.000 0.235 367 D C -1.082 175.072 176.300 -0.245 0.000 1.068 367 D CA -0.243 53.615 54.000 -0.236 0.000 0.832 367 D CB 0.444 41.239 40.800 -0.009 0.000 1.101 367 D HN 0.460 nan 8.370 nan 0.000 0.515 371 M N 4.187 123.867 119.600 0.134 0.000 2.260 371 M HA 0.242 4.722 4.480 0.000 0.000 0.348 371 M C -2.719 173.564 176.300 -0.028 0.000 1.342 371 M CA -0.919 54.421 55.300 0.067 0.000 1.040 371 M CB -0.316 32.362 32.600 0.130 0.000 1.810 371 M HN -0.148 nan 8.290 nan 0.000 0.453 372 P HA 0.171 nan 4.420 nan 0.000 0.267 372 P C -0.389 176.818 177.300 -0.155 0.000 1.200 372 P CA 0.011 63.068 63.100 -0.071 0.000 0.772 372 P CB 0.294 31.962 31.700 -0.055 0.000 0.855 373 G N 1.093 109.819 108.800 -0.123 0.000 2.476 373 G HA2 0.430 4.390 3.960 0.000 0.000 0.269 373 G HA3 0.430 4.390 3.960 0.000 0.000 0.269 373 G C -0.755 174.067 174.900 -0.129 0.000 1.195 373 G CA -0.381 44.620 45.100 -0.165 0.000 0.843 373 G HN 0.357 nan 8.290 nan 0.000 0.545 374 V N 2.861 122.680 119.914 -0.159 0.000 2.472 374 V HA 0.316 4.436 4.120 0.000 0.000 0.290 374 V C 0.520 176.578 176.094 -0.060 0.000 1.037 374 V CA -0.669 61.563 62.300 -0.113 0.000 0.908 374 V CB 1.636 33.355 31.823 -0.173 0.000 0.985 374 V HN 0.835 nan 8.190 nan 0.000 0.454 375 M N 8.615 128.202 119.600 -0.023 0.000 2.251 375 M HA 0.292 4.772 4.480 0.000 0.000 0.346 375 M C -2.308 173.928 176.300 -0.107 0.000 1.499 375 M CA -1.378 53.887 55.300 -0.059 0.000 1.128 375 M CB 1.080 33.615 32.600 -0.108 0.000 1.809 375 M HN 0.385 nan 8.290 nan 0.000 0.464 376 P HA 0.132 nan 4.420 nan 0.000 0.275 376 P C -1.268 175.891 177.300 -0.236 0.000 1.227 376 P CA -0.270 62.798 63.100 -0.053 0.000 0.781 376 P CB 0.863 32.651 31.700 0.148 0.000 0.906 377 V N 2.596 122.336 119.914 -0.290 0.000 2.378 377 V HA 0.517 4.638 4.120 0.000 0.000 0.288 377 V C 0.365 176.168 176.094 -0.486 0.000 1.016 377 V CA -0.821 61.208 62.300 -0.452 0.000 0.840 377 V CB 1.314 32.808 31.823 -0.549 0.000 0.994 377 V HN 0.691 nan 8.190 nan 0.000 0.431 378 A N 3.823 126.294 122.820 -0.582 0.000 2.260 378 A HA 0.826 5.146 4.320 0.000 0.000 0.308 378 A C 0.007 177.339 177.584 -0.420 0.000 1.254 378 A CA -0.236 51.511 52.037 -0.482 0.000 0.874 378 A CB 1.032 19.617 19.000 -0.692 0.000 1.153 378 A HN 0.811 nan 8.150 nan 0.000 0.527 379 S N 1.463 116.987 115.700 -0.293 0.000 2.537 379 S HA 0.768 5.238 4.470 0.000 0.000 0.270 379 S C -0.499 173.999 174.600 -0.171 0.000 1.142 379 S CA 0.366 58.419 58.200 -0.246 0.000 0.870 379 S CB 1.437 64.566 63.200 -0.118 0.000 1.112 379 S HN 2.563 nan 8.310 nan 0.000 0.466 380 G N 1.584 110.268 108.800 -0.194 0.000 2.949 380 G HA2 0.443 4.403 3.960 0.000 0.000 0.658 380 G HA3 0.443 4.403 3.960 0.000 0.000 0.658 380 G C 0.827 175.567 174.900 -0.268 0.000 1.194 380 G CA 0.275 45.271 45.100 -0.173 0.000 1.204 380 G HN 2.103 nan 8.290 nan 0.000 0.524 381 G N 0.336 109.001 108.800 -0.226 0.000 2.198 381 G HA2 -0.046 3.914 3.960 0.000 0.000 0.260 381 G HA3 -0.046 3.914 3.960 0.000 0.000 0.260 381 G C 0.647 175.507 174.900 -0.066 0.000 1.025 381 G CA 1.029 45.987 45.100 -0.238 0.000 0.769 381 G HN 2.283 nan 8.290 nan 0.000 0.507 382 I N -1.906 118.607 120.570 -0.094 0.000 2.566 382 I HA 0.927 5.097 4.170 0.000 0.000 0.303 382 I C 0.318 176.647 176.117 0.353 0.000 0.983 382 I CA -1.231 60.105 61.300 0.058 0.000 1.235 382 I CB 1.402 39.277 38.000 -0.207 0.000 1.386 382 I HN 0.343 nan 8.210 nan 0.000 0.494 383 H N 1.569 121.010 119.070 0.619 0.000 2.959 383 H HA 0.460 5.016 4.556 0.000 0.000 0.296 383 H C 0.646 176.105 175.328 0.218 0.000 1.421 383 H CA -0.425 55.761 56.048 0.229 0.000 1.206 383 H CB 0.547 30.161 29.762 -0.248 0.000 1.891 383 H HN 0.338 nan 8.280 nan 0.000 0.573 384 V N -2.919 117.145 119.914 0.249 0.000 2.453 384 V HA -0.224 3.896 4.120 0.000 0.000 0.252 384 V C 1.293 177.404 176.094 0.029 0.000 1.068 384 V CA 1.754 64.055 62.300 0.003 0.000 1.070 384 V CB -1.220 30.520 31.823 -0.139 0.000 0.664 384 V HN 0.769 nan 8.190 nan 0.000 0.461 385 W N -0.201 121.237 121.300 0.230 0.000 2.595 385 W HA 0.059 4.719 4.660 0.000 0.000 0.257 385 W C 2.576 179.060 176.519 -0.058 0.000 1.267 385 W CA 1.016 58.400 57.345 0.066 0.000 1.300 385 W CB -0.418 29.117 29.460 0.125 0.000 1.120 385 W HN 0.356 nan 8.180 nan 0.000 0.618 386 H N -0.776 118.416 119.070 0.203 0.000 2.548 386 H HA 0.004 4.560 4.556 0.000 0.000 0.268 386 H C 1.868 177.294 175.328 0.162 0.000 0.975 386 H CA 0.983 57.108 56.048 0.129 0.000 1.195 386 H CB -0.413 29.372 29.762 0.038 0.000 1.397 386 H HN 0.189 nan 8.280 nan 0.000 0.572 387 M N 1.641 121.391 119.600 0.251 0.000 2.082 387 M HA -0.076 4.404 4.480 0.000 0.000 0.258 387 M C -0.942 175.458 176.300 0.167 0.000 1.069 387 M CA 1.635 57.055 55.300 0.200 0.000 1.102 387 M CB -0.861 31.797 32.600 0.096 0.000 1.336 387 M HN 0.055 nan 8.290 nan 0.000 0.404 388 P HA -0.073 nan 4.420 nan 0.000 0.215 388 P C 1.121 178.502 177.300 0.134 0.000 1.153 388 P CA 2.186 65.360 63.100 0.124 0.000 0.853 388 P CB -0.385 31.386 31.700 0.118 0.000 0.788 389 A N -0.695 122.220 122.820 0.159 0.000 1.933 389 A HA -0.151 4.169 4.320 0.000 0.000 0.218 389 A C 2.235 179.912 177.584 0.155 0.000 1.175 389 A CA 1.391 53.513 52.037 0.140 0.000 0.628 389 A CB -1.626 17.466 19.000 0.154 0.000 0.814 389 A HN 0.112 nan 8.150 nan 0.000 0.444 390 L N -0.687 120.664 121.223 0.214 0.000 2.027 390 L HA -0.136 4.204 4.340 0.000 0.000 0.206 390 L C 2.509 179.572 176.870 0.322 0.000 1.074 390 L CA 1.030 56.058 54.840 0.313 0.000 0.745 390 L CB -0.593 41.626 42.059 0.266 0.000 0.898 390 L HN 0.230 nan 8.230 nan 0.000 0.433 391 V N -0.299 119.741 119.914 0.210 0.000 2.407 391 V HA -0.261 3.859 4.120 0.000 0.000 0.248 391 V C 2.581 178.756 176.094 0.135 0.000 1.055 391 V CA 1.736 64.136 62.300 0.167 0.000 1.049 391 V CB -0.524 31.369 31.823 0.116 0.000 0.662 391 V HN 0.481 nan 8.190 nan 0.000 0.455 392 E N 0.269 120.532 120.200 0.104 0.000 2.072 392 E HA -0.188 4.162 4.350 0.000 0.000 0.191 392 E C 2.172 178.779 176.600 0.012 0.000 0.985 392 E CA 1.546 57.979 56.400 0.056 0.000 0.801 392 E CB -0.099 29.629 29.700 0.047 0.000 0.750 392 E HN 0.615 nan 8.360 nan 0.000 0.452 393 I N -0.386 120.170 120.570 -0.023 0.000 2.163 393 I HA -0.244 3.926 4.170 0.000 0.000 0.240 393 I C 1.997 177.939 176.117 -0.293 0.000 1.081 393 I CA 1.152 62.311 61.300 -0.234 0.000 1.353 393 I CB -0.210 37.522 38.000 -0.448 0.000 1.054 393 I HN 0.029 nan 8.210 nan 0.000 0.407 394 F N 0.238 120.199 119.950 0.019 0.000 2.582 394 F HA 0.315 4.842 4.527 0.000 0.000 0.290 394 F C 1.709 177.522 175.800 0.021 0.000 1.115 394 F CA 0.579 58.589 58.000 0.016 0.000 1.445 394 F CB -0.624 38.381 39.000 0.008 0.000 1.126 394 F HN 0.153 nan 8.300 nan 0.000 0.574 395 G N 0.841 109.756 108.800 0.192 0.000 2.601 395 G HA2 -0.322 3.638 3.960 0.000 0.000 0.261 395 G HA3 -0.322 3.638 3.960 0.000 0.000 0.261 395 G C 0.380 175.362 174.900 0.136 0.000 1.289 395 G CA 0.357 45.536 45.100 0.131 0.000 0.920 395 G HN 0.193 nan 8.290 nan 0.000 0.571 396 D N 0.670 121.130 120.400 0.100 0.000 2.194 396 D HA 0.088 4.728 4.640 0.000 0.000 0.204 396 D C 0.865 177.209 176.300 0.073 0.000 0.964 396 D CA 1.102 55.152 54.000 0.082 0.000 0.846 396 D CB -0.113 40.732 40.800 0.076 0.000 0.962 396 D HN 0.360 nan 8.370 nan 0.000 0.490 397 D N 0.897 121.347 120.400 0.084 0.000 2.619 397 D HA 0.470 5.110 4.640 0.000 0.000 0.224 397 D C -0.332 175.996 176.300 0.045 0.000 1.133 397 D CA 0.116 54.154 54.000 0.063 0.000 1.017 397 D CB 0.193 41.034 40.800 0.068 0.000 1.077 397 D HN 0.017 nan 8.370 nan 0.000 0.503 398 A N 0.279 123.090 122.820 -0.015 0.000 2.608 398 A HA 0.561 4.881 4.320 0.000 0.000 0.292 398 A C -1.017 176.461 177.584 -0.175 0.000 1.066 398 A CA -0.723 51.231 52.037 -0.138 0.000 0.676 398 A CB 1.102 19.957 19.000 -0.242 0.000 1.277 398 A HN 0.371 nan 8.150 nan 0.000 0.413 399 C N 1.238 120.373 119.300 -0.274 0.000 2.329 399 C HA 0.690 5.150 4.460 0.000 0.000 0.329 399 C C -0.127 174.694 174.990 -0.283 0.000 1.275 399 C CA -0.506 58.393 59.018 -0.198 0.000 1.726 399 C CB -0.334 27.286 27.740 -0.201 0.000 2.291 399 C HN 0.627 nan 8.230 nan 0.000 0.514 400 L N 3.659 124.777 121.223 -0.175 0.000 2.287 400 L HA 0.477 4.817 4.340 0.000 0.000 0.287 400 L C -0.139 176.583 176.870 -0.246 0.000 1.022 400 L CA -0.134 54.549 54.840 -0.263 0.000 0.814 400 L CB 0.663 42.686 42.059 -0.060 0.000 1.217 400 L HN 0.667 nan 8.230 nan 0.000 0.420 401 Q N 3.624 123.141 119.800 -0.473 0.000 2.316 401 Q HA 0.535 4.875 4.340 0.000 0.000 0.264 401 Q C -1.466 174.189 176.000 -0.575 0.000 0.987 401 Q CA -0.452 55.157 55.803 -0.324 0.000 0.852 401 Q CB 2.466 31.088 28.738 -0.194 0.000 1.287 401 Q HN 0.423 nan 8.270 nan 0.000 0.448 402 F N 0.876 120.801 119.950 -0.041 0.000 2.532 402 F HA 0.337 4.864 4.527 0.000 0.000 0.365 402 F C 0.850 176.633 175.800 -0.028 0.000 1.112 402 F CA -0.663 57.312 58.000 -0.040 0.000 1.082 402 F CB 1.301 40.283 39.000 -0.031 0.000 1.319 402 F HN 0.744 nan 8.300 nan 0.000 0.457 403 G N 1.511 110.357 108.800 0.077 0.000 2.624 403 G HA2 0.058 4.018 3.960 0.000 0.000 0.216 403 G HA3 0.058 4.018 3.960 0.000 0.000 0.216 403 G C 1.785 176.737 174.900 0.086 0.000 1.274 403 G CA 0.614 45.751 45.100 0.063 0.000 0.856 403 G HN 0.734 nan 8.290 nan 0.000 0.555 404 G N 0.728 109.569 108.800 0.069 0.000 2.469 404 G HA2 0.005 3.965 3.960 0.000 0.000 0.220 404 G HA3 0.005 3.965 3.960 0.000 0.000 0.220 404 G C 1.686 176.637 174.900 0.086 0.000 1.136 404 G CA 1.416 46.573 45.100 0.095 0.000 0.759 404 G HN 0.732 nan 8.290 nan 0.000 0.562 405 G N -0.927 107.865 108.800 -0.013 0.000 2.708 405 G HA2 0.151 4.111 3.960 0.000 0.000 0.210 405 G HA3 0.151 4.111 3.960 0.000 0.000 0.210 405 G C 1.421 176.409 174.900 0.147 0.000 1.141 405 G CA 1.572 46.576 45.100 -0.160 0.000 0.788 405 G HN 0.429 nan 8.290 nan 0.000 0.531 406 T N 0.073 114.752 114.554 0.209 0.000 3.138 406 T HA 0.099 4.449 4.350 0.000 0.000 0.245 406 T C 1.950 176.778 174.700 0.213 0.000 0.982 406 T CA -0.133 62.083 62.100 0.194 0.000 1.134 406 T CB -0.020 68.915 68.868 0.110 0.000 1.032 406 T HN 0.057 nan 8.240 nan 0.000 0.442 407 L N 1.581 122.906 121.223 0.168 0.000 2.551 407 L HA 0.269 4.610 4.340 0.000 0.000 0.228 407 L C 2.213 179.202 176.870 0.199 0.000 1.153 407 L CA 0.809 55.733 54.840 0.141 0.000 0.851 407 L CB -0.224 41.884 42.059 0.081 0.000 0.959 407 L HN 0.363 nan 8.230 nan 0.000 0.451 408 G N -3.007 105.984 108.800 0.319 0.000 3.088 408 G HA2 -0.072 3.888 3.960 0.000 0.000 0.217 408 G HA3 -0.072 3.888 3.960 0.000 0.000 0.217 408 G C 0.521 175.618 174.900 0.328 0.000 1.159 408 G CA -0.299 45.035 45.100 0.390 0.000 0.760 408 G HN 0.270 nan 8.290 nan 0.000 0.550 409 H N 1.983 121.184 119.070 0.219 0.000 2.928 409 H HA 0.079 4.635 4.556 0.000 0.000 0.338 409 H C -1.134 174.150 175.328 -0.074 0.000 1.047 409 H CA -1.064 54.966 56.048 -0.030 0.000 1.435 409 H CB 2.021 31.782 29.762 -0.001 0.000 1.428 409 H HN 0.011 nan 8.280 nan 0.000 0.590 410 P HA -0.123 nan 4.420 nan 0.000 0.225 410 P C 0.660 178.183 177.300 0.370 0.000 1.148 410 P CA 1.030 64.107 63.100 -0.038 0.000 0.779 410 P CB 0.095 31.676 31.700 -0.199 0.000 0.780 411 W N 0.214 121.704 121.300 0.315 0.000 3.220 411 W HA 0.506 5.166 4.660 0.000 0.000 0.328 411 W C 1.105 177.669 176.519 0.074 0.000 1.205 411 W CA 0.452 57.899 57.345 0.171 0.000 1.773 411 W CB -0.574 28.977 29.460 0.152 0.000 1.086 411 W HN 0.043 nan 8.180 nan 0.000 0.622 412 G N 0.878 109.855 108.800 0.296 0.000 2.483 412 G HA2 -0.276 3.684 3.960 0.000 0.000 0.521 412 G HA3 -0.276 3.684 3.960 0.000 0.000 0.521 412 G C 0.599 175.526 174.900 0.045 0.000 1.278 412 G CA -0.181 44.999 45.100 0.133 0.000 0.965 412 G HN -0.050 nan 8.290 nan 0.000 0.504 413 N N -0.028 118.675 118.700 0.005 0.000 2.142 413 N HA 0.050 4.790 4.740 0.000 0.000 0.186 413 N C 2.697 178.150 175.510 -0.095 0.000 1.023 413 N CA 2.418 55.447 53.050 -0.034 0.000 0.852 413 N CB -0.652 37.807 38.487 -0.047 0.000 0.998 413 N HN 1.044 nan 8.380 nan 0.000 0.424 414 A N 1.526 124.278 122.820 -0.115 0.000 1.858 414 A HA -0.033 4.287 4.320 0.000 0.000 0.216 414 A C -0.213 177.281 177.584 -0.150 0.000 1.190 414 A CA 1.317 53.271 52.037 -0.139 0.000 0.617 414 A CB -1.523 17.390 19.000 -0.145 0.000 0.827 414 A HN 0.211 nan 8.150 nan 0.000 0.443 415 P HA -0.079 nan 4.420 nan 0.000 0.217 415 P C 1.691 178.634 177.300 -0.596 0.000 1.150 415 P CA 1.664 64.585 63.100 -0.299 0.000 0.832 415 P CB -0.331 31.257 31.700 -0.187 0.000 0.787 416 G N 0.142 108.600 108.800 -0.571 0.000 2.418 416 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 416 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 416 G C 1.650 176.463 174.900 -0.145 0.000 1.158 416 G CA 0.921 45.834 45.100 -0.311 0.000 0.771 416 G HN 0.315 nan 8.290 nan 0.000 0.545 417 A N 1.194 123.935 122.820 -0.132 0.000 1.902 417 A HA 0.293 4.613 4.320 0.000 0.000 0.217 417 A C 2.820 180.335 177.584 -0.114 0.000 1.181 417 A CA 2.222 54.198 52.037 -0.102 0.000 0.623 417 A CB -0.810 18.136 19.000 -0.091 0.000 0.818 417 A HN 0.775 nan 8.150 nan 0.000 0.443 418 A N -0.123 122.622 122.820 -0.126 0.000 1.933 418 A HA 0.161 4.481 4.320 0.000 0.000 0.218 418 A C 2.494 180.021 177.584 -0.095 0.000 1.175 418 A CA 2.067 54.048 52.037 -0.095 0.000 0.628 418 A CB -0.997 17.952 19.000 -0.085 0.000 0.814 418 A HN 1.039 nan 8.150 nan 0.000 0.444 419 A N 0.476 123.215 122.820 -0.134 0.000 1.883 419 A HA -0.253 4.067 4.320 0.000 0.000 0.217 419 A C 1.901 179.405 177.584 -0.133 0.000 1.186 419 A CA 1.911 53.884 52.037 -0.107 0.000 0.624 419 A CB -0.930 18.037 19.000 -0.055 0.000 0.822 419 A HN 0.710 nan 8.150 nan 0.000 0.444 420 N N -1.194 117.391 118.700 -0.191 0.000 2.120 420 N HA -0.178 4.562 4.740 0.000 0.000 0.188 420 N C 1.973 177.365 175.510 -0.197 0.000 1.024 420 N CA 1.367 54.222 53.050 -0.325 0.000 0.852 420 N CB -0.143 38.041 38.487 -0.506 0.000 1.003 420 N HN 0.424 nan 8.380 nan 0.000 0.424 421 R N 1.170 121.599 120.500 -0.118 0.000 2.081 421 R HA -0.014 4.326 4.340 0.000 0.000 0.235 421 R C 1.765 178.046 176.300 -0.033 0.000 1.131 421 R CA 1.043 57.106 56.100 -0.062 0.000 0.960 421 R CB -0.748 29.525 30.300 -0.045 0.000 0.856 421 R HN 0.022 nan 8.270 nan 0.000 0.436 422 V N 0.851 120.756 119.914 -0.015 0.000 2.295 422 V HA -0.221 3.899 4.120 0.000 0.000 0.246 422 V C 2.361 178.452 176.094 -0.005 0.000 1.049 422 V CA 1.981 64.303 62.300 0.036 0.000 1.024 422 V CB -0.992 30.901 31.823 0.116 0.000 0.648 422 V HN 0.545 nan 8.190 nan 0.000 0.447 423 A N -0.122 122.665 122.820 -0.054 0.000 1.883 423 A HA -0.222 4.098 4.320 0.000 0.000 0.217 423 A C 2.179 179.739 177.584 -0.041 0.000 1.186 423 A CA 2.238 54.231 52.037 -0.073 0.000 0.624 423 A CB -0.625 18.295 19.000 -0.134 0.000 0.822 423 A HN 0.476 nan 8.150 nan 0.000 0.444 424 L N 0.049 121.248 121.223 -0.039 0.000 2.017 424 L HA -0.155 4.185 4.340 0.000 0.000 0.208 424 L C 2.167 179.039 176.870 0.004 0.000 1.073 424 L CA 2.525 57.366 54.840 0.002 0.000 0.745 424 L CB -0.662 41.404 42.059 0.011 0.000 0.894 424 L HN 0.517 nan 8.230 nan 0.000 0.432 425 E N -0.376 119.819 120.200 -0.008 0.000 2.106 425 E HA -0.180 4.170 4.350 0.000 0.000 0.192 425 E C 2.149 178.734 176.600 -0.025 0.000 0.984 425 E CA 0.993 57.386 56.400 -0.012 0.000 0.806 425 E CB -0.269 29.423 29.700 -0.015 0.000 0.750 425 E HN 0.682 nan 8.360 nan 0.000 0.458 426 A N 0.822 123.623 122.820 -0.031 0.000 1.898 426 A HA -0.181 4.139 4.320 0.000 0.000 0.216 426 A C 2.425 179.996 177.584 -0.023 0.000 1.181 426 A CA 1.119 53.129 52.037 -0.045 0.000 0.620 426 A CB -0.773 18.201 19.000 -0.043 0.000 0.819 426 A HN 0.341 nan 8.150 nan 0.000 0.442 427 C N -1.126 118.171 119.300 -0.004 0.000 2.446 427 C HA -0.058 4.402 4.460 0.000 0.000 0.277 427 C C 3.037 178.038 174.990 0.019 0.000 1.275 427 C CA 1.486 60.514 59.018 0.017 0.000 1.727 427 C CB -1.454 26.309 27.740 0.038 0.000 2.010 427 C HN 0.643 nan 8.230 nan 0.000 0.486 428 T N 0.225 114.790 114.554 0.017 0.000 2.708 428 T HA -0.251 4.099 4.350 0.000 0.000 0.266 428 T C 1.865 176.569 174.700 0.008 0.000 1.037 428 T CA 1.738 63.850 62.100 0.020 0.000 1.146 428 T CB -0.396 68.485 68.868 0.022 0.000 0.865 428 T HN 0.674 nan 8.240 nan 0.000 0.435 429 Q N 0.706 120.500 119.800 -0.009 0.000 2.061 429 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 429 Q C 2.495 178.486 176.000 -0.016 0.000 0.984 429 Q CA 1.592 57.383 55.803 -0.021 0.000 0.846 429 Q CB -0.332 28.378 28.738 -0.047 0.000 0.902 429 Q HN 0.527 nan 8.270 nan 0.000 0.421 430 A N 1.434 124.246 122.820 -0.013 0.000 1.883 430 A HA -0.241 4.079 4.320 0.000 0.000 0.217 430 A C 2.169 179.756 177.584 0.005 0.000 1.186 430 A CA 1.637 53.670 52.037 -0.006 0.000 0.624 430 A CB -0.793 18.207 19.000 0.000 0.000 0.822 430 A HN 0.450 nan 8.150 nan 0.000 0.444 431 R N 0.091 120.598 120.500 0.013 0.000 2.083 431 R HA -0.165 4.175 4.340 0.000 0.000 0.237 431 R C 1.900 178.209 176.300 0.014 0.000 1.137 431 R CA 1.936 58.048 56.100 0.019 0.000 0.951 431 R CB -0.594 29.723 30.300 0.029 0.000 0.851 431 R HN 0.749 nan 8.270 nan 0.000 0.434 432 N N 0.147 118.853 118.700 0.011 0.000 2.205 432 N HA -0.167 4.573 4.740 0.000 0.000 0.186 432 N C 1.116 176.627 175.510 0.002 0.000 1.015 432 N CA 1.161 54.216 53.050 0.008 0.000 0.862 432 N CB -0.034 38.456 38.487 0.005 0.000 0.986 432 N HN 0.431 nan 8.380 nan 0.000 0.429 433 E N -0.324 119.876 120.200 -0.001 0.000 2.511 433 E HA 0.020 4.370 4.350 0.000 0.000 0.196 433 E C 0.961 177.561 176.600 -0.000 0.000 1.066 433 E CA 0.166 56.563 56.400 -0.004 0.000 0.871 433 E CB 0.246 29.940 29.700 -0.011 0.000 0.863 433 E HN 0.478 nan 8.360 nan 0.000 0.520 434 G N 1.802 110.605 108.800 0.004 0.000 2.159 434 G HA2 -0.272 3.688 3.960 0.000 0.000 0.227 434 G HA3 -0.272 3.688 3.960 0.000 0.000 0.227 434 G C 0.080 174.986 174.900 0.009 0.000 0.986 434 G CA -0.360 44.744 45.100 0.007 0.000 0.651 434 G HN 0.127 nan 8.290 nan 0.000 0.523 435 R N 0.570 121.076 120.500 0.010 0.000 2.490 435 R HA 0.394 4.734 4.340 0.000 0.000 0.280 435 R C -0.645 175.666 176.300 0.018 0.000 1.077 435 R CA -0.474 55.634 56.100 0.013 0.000 1.065 435 R CB 0.694 31.001 30.300 0.012 0.000 1.003 435 R HN 0.138 nan 8.270 nan 0.000 0.470 436 D N 3.448 123.860 120.400 0.020 0.000 2.393 436 D HA 0.037 4.677 4.640 0.000 0.000 0.232 436 D C 0.950 177.269 176.300 0.031 0.000 1.192 436 D CA -0.046 53.968 54.000 0.023 0.000 0.882 436 D CB 0.751 41.563 40.800 0.020 0.000 1.038 436 D HN 0.454 nan 8.370 nan 0.000 0.499 437 L N 3.057 124.302 121.223 0.036 0.000 2.191 437 L HA -0.135 4.205 4.340 0.000 0.000 0.212 437 L C 2.322 179.224 176.870 0.053 0.000 1.103 437 L CA 0.987 55.856 54.840 0.048 0.000 0.769 437 L CB -0.233 41.858 42.059 0.054 0.000 0.908 437 L HN 0.437 nan 8.230 nan 0.000 0.438 438 A N 0.003 122.848 122.820 0.042 0.000 1.969 438 A HA -0.154 4.166 4.320 0.000 0.000 0.218 438 A C 2.389 179.998 177.584 0.041 0.000 1.169 438 A CA 1.346 53.407 52.037 0.040 0.000 0.635 438 A CB -0.244 18.773 19.000 0.027 0.000 0.810 438 A HN 0.367 nan 8.150 nan 0.000 0.445 439 R N -1.255 119.267 120.500 0.037 0.000 2.167 439 R HA 0.111 4.451 4.340 0.000 0.000 0.201 439 R C 0.974 177.299 176.300 0.042 0.000 1.024 439 R CA 0.909 57.030 56.100 0.035 0.000 1.053 439 R CB 0.134 30.450 30.300 0.026 0.000 0.987 439 R HN 0.554 nan 8.270 nan 0.000 0.493 440 E N -0.080 120.147 120.200 0.045 0.000 2.526 440 E HA 0.112 4.462 4.350 0.000 0.000 0.208 440 E C 1.450 178.087 176.600 0.062 0.000 0.997 440 E CA -0.010 56.419 56.400 0.047 0.000 0.961 440 E CB 0.941 30.662 29.700 0.036 0.000 1.030 440 E HN 0.319 nan 8.360 nan 0.000 0.483 441 G N 1.596 110.440 108.800 0.073 0.000 2.476 441 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 441 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 441 G C 1.514 176.488 174.900 0.124 0.000 1.164 441 G CA 0.952 46.107 45.100 0.093 0.000 0.768 441 G HN 0.389 nan 8.290 nan 0.000 0.560 442 G N 0.661 109.550 108.800 0.147 0.000 2.440 442 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 442 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 442 G C 1.490 176.497 174.900 0.179 0.000 1.154 442 G CA 1.346 46.572 45.100 0.211 0.000 0.767 442 G HN 0.348 nan 8.290 nan 0.000 0.552 443 D N 0.184 120.652 120.400 0.113 0.000 2.117 443 D HA -0.083 4.557 4.640 0.000 0.000 0.197 443 D C 2.797 179.136 176.300 0.065 0.000 0.987 443 D CA 0.728 54.779 54.000 0.085 0.000 0.829 443 D CB -0.433 40.402 40.800 0.058 0.000 0.961 443 D HN 0.206 nan 8.370 nan 0.000 0.460 444 V N 1.572 121.519 119.914 0.055 0.000 2.295 444 V HA -0.219 3.901 4.120 0.000 0.000 0.246 444 V C 2.492 178.591 176.094 0.008 0.000 1.049 444 V CA 1.048 63.364 62.300 0.027 0.000 1.024 444 V CB -0.216 31.622 31.823 0.025 0.000 0.648 444 V HN 0.182 nan 8.190 nan 0.000 0.447 445 I N -0.278 120.296 120.570 0.007 0.000 2.202 445 I HA -0.175 3.995 4.170 0.000 0.000 0.242 445 I C 2.653 178.703 176.117 -0.112 0.000 1.091 445 I CA 1.552 62.790 61.300 -0.104 0.000 1.368 445 I CB -1.149 36.725 38.000 -0.211 0.000 1.058 445 I HN 0.293 nan 8.210 nan 0.000 0.410 446 R N 0.332 120.847 120.500 0.026 0.000 2.096 446 R HA -0.160 4.180 4.340 0.000 0.000 0.240 446 R C 2.537 178.866 176.300 0.049 0.000 1.139 446 R CA 1.930 58.079 56.100 0.081 0.000 0.952 446 R CB -0.238 30.160 30.300 0.163 0.000 0.854 446 R HN 0.259 nan 8.270 nan 0.000 0.436 447 S N 0.177 115.904 115.700 0.046 0.000 2.368 447 S HA -0.160 4.310 4.470 0.000 0.000 0.225 447 S C 1.976 176.620 174.600 0.073 0.000 1.030 447 S CA 1.276 59.507 58.200 0.051 0.000 0.999 447 S CB -0.165 63.053 63.200 0.029 0.000 0.844 447 S HN 0.513 nan 8.310 nan 0.000 0.459 448 A N 0.503 123.348 122.820 0.042 0.000 1.898 448 A HA -0.127 4.193 4.320 0.000 0.000 0.216 448 A C 2.395 180.039 177.584 0.100 0.000 1.181 448 A CA 1.473 53.564 52.037 0.090 0.000 0.620 448 A CB -1.236 17.777 19.000 0.022 0.000 0.819 448 A HN 0.634 nan 8.150 nan 0.000 0.442 449 c N -0.379 118.212 118.600 -0.015 0.000 2.413 449 c HA -0.099 4.471 4.570 0.000 0.000 0.276 449 c C 2.638 176.735 174.090 0.012 0.000 1.248 449 c CA 1.280 57.578 56.329 -0.051 0.000 1.742 449 c CB -1.073 41.374 42.510 -0.106 0.000 2.017 449 c HN 0.586 nan 8.230 nan 0.000 0.481 450 K N -0.994 119.443 120.400 0.061 0.000 2.148 450 K HA -0.182 4.138 4.320 0.000 0.000 0.204 450 K C 1.844 178.510 176.600 0.111 0.000 1.050 450 K CA 1.608 57.941 56.287 0.077 0.000 0.942 450 K CB -0.179 32.373 32.500 0.088 0.000 0.724 450 K HN 0.739 nan 8.250 nan 0.000 0.446 451 W N 1.277 122.566 121.300 -0.018 0.000 2.481 451 W HA 0.044 4.704 4.660 0.000 0.000 0.293 451 W C 0.684 177.198 176.519 -0.009 0.000 1.201 451 W CA 0.583 57.921 57.345 -0.011 0.000 1.328 451 W CB 0.204 29.655 29.460 -0.015 0.000 1.112 451 W HN -0.254 nan 8.180 nan 0.000 0.546 452 S N 1.005 116.626 115.700 -0.132 0.000 2.422 452 S HA 0.282 4.753 4.470 0.000 0.000 0.308 452 S C -1.525 172.958 174.600 -0.194 0.000 1.097 452 S CA -1.551 56.442 58.200 -0.345 0.000 1.099 452 S CB 1.266 64.409 63.200 -0.095 0.000 0.976 452 S HN -0.133 nan 8.310 nan 0.000 0.471 453 P HA -0.050 nan 4.420 nan 0.000 0.217 453 P C 0.888 178.107 177.300 -0.137 0.000 1.150 453 P CA 1.005 64.092 63.100 -0.022 0.000 0.832 453 P CB 0.199 31.987 31.700 0.148 0.000 0.787 454 E N -0.617 119.509 120.200 -0.123 0.000 2.051 454 E HA -0.150 4.200 4.350 0.000 0.000 0.192 454 E C 1.856 178.335 176.600 -0.203 0.000 0.991 454 E CA 0.787 57.038 56.400 -0.249 0.000 0.799 454 E CB -1.280 28.344 29.700 -0.127 0.000 0.748 454 E HN 0.093 nan 8.360 nan 0.000 0.449 455 L N 0.504 121.637 121.223 -0.149 0.000 2.046 455 L HA -0.043 4.297 4.340 0.000 0.000 0.208 455 L C 2.035 178.787 176.870 -0.197 0.000 1.077 455 L CA 2.003 56.759 54.840 -0.141 0.000 0.747 455 L CB -0.968 41.031 42.059 -0.101 0.000 0.896 455 L HN 0.117 nan 8.230 nan 0.000 0.432 456 A N -0.353 122.355 122.820 -0.187 0.000 1.917 456 A HA -0.196 4.124 4.320 0.000 0.000 0.219 456 A C 2.472 179.902 177.584 -0.257 0.000 1.182 456 A CA 2.127 54.061 52.037 -0.171 0.000 0.633 456 A CB -1.233 17.704 19.000 -0.105 0.000 0.819 456 A HN 0.586 nan 8.150 nan 0.000 0.448 457 A N -0.323 122.234 122.820 -0.439 0.000 1.902 457 A HA 0.146 4.466 4.320 0.000 0.000 0.217 457 A C 2.514 179.673 177.584 -0.709 0.000 1.181 457 A CA 2.212 53.848 52.037 -0.669 0.000 0.623 457 A CB -1.005 17.212 19.000 -1.306 0.000 0.818 457 A HN 1.083 nan 8.150 nan 0.000 0.443 458 A N -0.969 121.494 122.820 -0.594 0.000 1.873 458 A HA -0.153 4.167 4.320 0.000 0.000 0.215 458 A C 2.309 179.752 177.584 -0.236 0.000 1.186 458 A CA 1.612 53.372 52.037 -0.462 0.000 0.616 458 A CB -1.327 17.671 19.000 -0.004 0.000 0.823 458 A HN 0.599 nan 8.150 nan 0.000 0.442 459 c N -0.844 117.650 118.600 -0.177 0.000 2.413 459 c HA -0.095 4.475 4.570 0.000 0.000 0.276 459 c C 2.724 176.964 174.090 0.251 0.000 1.248 459 c CA 1.518 57.844 56.329 -0.004 0.000 1.742 459 c CB -1.046 41.333 42.510 -0.219 0.000 2.017 459 c HN 0.798 nan 8.230 nan 0.000 0.481 460 E N 0.970 121.156 120.200 -0.024 0.000 2.051 460 E HA -0.144 4.206 4.350 0.000 0.000 0.192 460 E C 1.988 178.493 176.600 -0.158 0.000 0.991 460 E CA 1.551 57.916 56.400 -0.058 0.000 0.799 460 E CB -0.292 29.334 29.700 -0.124 0.000 0.748 460 E HN 0.368 nan 8.360 nan 0.000 0.449 461 V N -0.214 119.465 119.914 -0.391 0.000 2.427 461 V HA -0.162 3.958 4.120 0.000 0.000 0.248 461 V C 1.349 177.147 176.094 -0.493 0.000 1.051 461 V CA 1.572 63.511 62.300 -0.601 0.000 1.048 461 V CB -0.464 30.695 31.823 -1.106 0.000 0.666 461 V HN 0.445 nan 8.190 nan 0.000 0.456 462 W N -0.404 120.830 121.300 -0.110 0.000 2.991 462 W HA 0.331 4.991 4.660 0.000 0.000 0.391 462 W C 1.884 178.269 176.519 -0.223 0.000 1.054 462 W CA -0.863 56.327 57.345 -0.259 0.000 1.856 462 W CB -0.275 28.816 29.460 -0.614 0.000 1.132 462 W HN 0.263 nan 8.180 nan 0.000 0.601 463 K N 1.285 121.723 120.400 0.063 0.000 2.089 463 K HA -0.212 4.108 4.320 0.000 0.000 0.210 463 K C 1.278 177.672 176.600 -0.344 0.000 1.048 463 K CA 1.717 57.837 56.287 -0.279 0.000 0.926 463 K CB 0.264 32.660 32.500 -0.174 0.000 0.714 463 K HN -0.148 nan 8.250 nan 0.000 0.448 464 E N 0.349 120.446 120.200 -0.171 0.000 2.489 464 E HA 0.015 4.365 4.350 0.000 0.000 0.193 464 E C -0.066 176.471 176.600 -0.106 0.000 1.057 464 E CA 0.167 56.479 56.400 -0.147 0.000 0.866 464 E CB 0.295 29.930 29.700 -0.108 0.000 0.916 464 E HN 0.257 nan 8.360 nan 0.000 0.500 465 I N 1.891 122.430 120.570 -0.052 0.000 2.312 465 I HA 0.209 4.379 4.170 0.000 0.000 0.291 465 I C 0.350 176.479 176.117 0.021 0.000 1.031 465 I CA -0.117 61.168 61.300 -0.025 0.000 1.293 465 I CB 0.293 38.335 38.000 0.070 0.000 1.403 465 I HN -0.271 nan 8.210 nan 0.000 0.484 466 K N 5.436 125.710 120.400 -0.210 0.000 2.482 466 K HA 0.622 4.942 4.320 0.000 0.000 0.257 466 K C -1.465 174.872 176.600 -0.439 0.000 0.969 466 K CA -0.581 55.624 56.287 -0.136 0.000 0.842 466 K CB 2.587 35.054 32.500 -0.054 0.000 1.359 466 K HN 0.156 nan 8.250 nan 0.000 0.441 467 F N 1.562 121.595 119.950 0.138 0.000 2.552 467 F HA 0.299 4.826 4.527 0.000 0.000 0.369 467 F C -0.544 175.313 175.800 0.095 0.000 1.112 467 F CA -0.526 57.570 58.000 0.159 0.000 1.129 467 F CB 1.475 40.603 39.000 0.213 0.000 1.360 467 F HN 0.276 nan 8.300 nan 0.000 0.473 468 E N 3.649 123.834 120.200 -0.025 0.000 2.235 468 E HA 0.549 4.899 4.350 0.000 0.000 0.252 468 E C -1.296 175.112 176.600 -0.320 0.000 0.886 468 E CA -0.468 55.888 56.400 -0.073 0.000 0.767 468 E CB 1.853 31.498 29.700 -0.092 0.000 1.205 468 E HN 0.305 nan 8.360 nan 0.000 0.421 469 F N 0.417 120.413 119.950 0.077 0.000 2.643 469 F HA 0.193 4.720 4.527 0.000 0.000 0.314 469 F C 0.094 175.923 175.800 0.047 0.000 1.096 469 F CA -1.179 56.858 58.000 0.061 0.000 0.953 469 F CB 1.474 40.517 39.000 0.071 0.000 1.345 469 F HN 0.256 nan 8.300 nan 0.000 0.468 470 D N 0.893 121.445 120.400 0.253 0.000 2.458 470 D HA 0.105 4.745 4.640 0.000 0.000 0.243 470 D C -0.436 175.946 176.300 0.136 0.000 1.146 470 D CA 0.526 54.616 54.000 0.150 0.000 0.877 470 D CB 0.750 41.621 40.800 0.118 0.000 1.176 470 D HN 0.406 nan 8.370 nan 0.000 0.461 471 T N 5.904 120.519 114.554 0.102 0.000 2.794 471 T HA 0.101 4.451 4.350 0.000 0.000 0.296 471 T C 1.458 176.200 174.700 0.070 0.000 0.949 471 T CA -0.765 61.386 62.100 0.085 0.000 1.101 471 T CB 0.710 69.622 68.868 0.075 0.000 0.905 471 T HN 0.293 nan 8.240 nan 0.000 0.516 472 I N 1.839 122.445 120.570 0.061 0.000 2.206 472 I HA -0.003 4.167 4.170 0.000 0.000 0.239 472 I C 1.481 177.639 176.117 0.069 0.000 1.078 472 I CA 1.027 62.360 61.300 0.055 0.000 1.367 472 I CB -0.685 37.336 38.000 0.036 0.000 1.078 472 I HN 0.560 nan 8.210 nan 0.000 0.413 473 D N 2.789 123.236 120.400 0.079 0.000 2.608 473 D HA 0.064 4.704 4.640 0.000 0.000 0.224 473 D C 0.061 176.437 176.300 0.128 0.000 1.123 473 D CA 0.074 54.142 54.000 0.113 0.000 1.030 473 D CB -0.225 40.645 40.800 0.117 0.000 1.093 473 D HN 0.097 nan 8.370 nan 0.000 0.497 474 K N 1.540 122.002 120.400 0.103 0.000 2.185 474 K HA 0.272 4.592 4.320 0.000 0.000 0.271 474 K C 0.684 177.343 176.600 0.098 0.000 1.013 474 K CA -0.691 55.647 56.287 0.086 0.000 0.943 474 K CB 1.544 34.081 32.500 0.062 0.000 0.998 474 K HN 0.270 nan 8.250 nan 0.000 0.468 475 L N 0.000 121.267 121.223 0.074 0.000 2.949 475 L HA 0.000 4.340 4.340 0.000 0.000 0.249 475 L CA 0.000 54.875 54.840 0.059 0.000 0.813 475 L CB 0.000 42.066 42.059 0.012 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502