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 3eoo_1_J DATA FIRST_RESID 5 DATA SEQUENCE QLISAGAKFR AAVAAEQPLQ VVGAITAYAA KMAEAVGFKA VYLSGGGVAA DATA SEQUENCE NSLGIPDLGI STMDDVLVDA NRITNATNLP LLVDIDTGWG GAFNIARTIR DATA SEQUENCE SFIKAGVGAV HLEDQVGQKR CGHRPGKECV PAGEMVDRIK AAVDARTDET DATA SEQUENCE FVIMARTDAA AAEGIDAAIE RAIAYVEAGA DMIFPEAMKT LDDYRRFKEA DATA SEQUENCE VKVPILANLT EFGSTPLFTL DELKGANVDI ALYCCGAYRA MNKAALNFYE DATA SEQUENCE TVRRDGTQKA AVPTMQTRAQ LYDYLGYYAY EEKLDQLF 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.012 176.000 0.020 0.000 1.003 5 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 5 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 6 L N 3.133 124.370 121.223 0.023 0.000 2.357 6 L HA 0.567 4.907 4.340 -0.000 0.000 0.273 6 L C -0.603 176.290 176.870 0.038 0.000 1.080 6 L CA -0.798 54.060 54.840 0.030 0.000 0.803 6 L CB 0.784 42.860 42.059 0.028 0.000 1.174 6 L HN 0.534 nan 8.230 nan 0.000 0.443 7 I N 1.050 121.648 120.570 0.046 0.000 2.437 7 I HA 0.291 4.461 4.170 -0.000 0.000 0.298 7 I C 0.433 176.593 176.117 0.071 0.000 0.984 7 I CA -0.361 60.973 61.300 0.057 0.000 1.214 7 I CB 1.548 39.583 38.000 0.059 0.000 1.365 7 I HN 0.513 nan 8.210 nan 0.000 0.469 8 S N 3.903 119.653 115.700 0.082 0.000 2.572 8 S HA 0.390 4.860 4.470 -0.000 0.000 0.279 8 S C 1.386 176.063 174.600 0.128 0.000 1.341 8 S CA -0.094 58.168 58.200 0.104 0.000 1.043 8 S CB 1.041 64.311 63.200 0.117 0.000 0.887 8 S HN 0.874 nan 8.310 nan 0.000 0.516 9 A N 3.845 126.753 122.820 0.147 0.000 1.917 9 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 9 A C 2.282 179.977 177.584 0.185 0.000 1.182 9 A CA 2.105 54.240 52.037 0.164 0.000 0.633 9 A CB -1.959 17.145 19.000 0.174 0.000 0.819 9 A HN 1.291 nan 8.150 nan 0.000 0.448 10 G N -0.608 108.317 108.800 0.208 0.000 2.476 10 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.218 10 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.218 10 G C 1.779 176.793 174.900 0.189 0.000 1.164 10 G CA 1.800 47.012 45.100 0.186 0.000 0.768 10 G HN 0.921 nan 8.290 nan 0.000 0.560 11 A N 0.580 123.494 122.820 0.156 0.000 1.898 11 A HA 0.023 4.342 4.320 -0.000 0.000 0.216 11 A C 2.304 179.959 177.584 0.119 0.000 1.181 11 A CA 1.935 54.046 52.037 0.123 0.000 0.620 11 A CB -0.361 18.697 19.000 0.096 0.000 0.819 11 A HN 0.377 nan 8.150 nan 0.000 0.442 12 K N -1.648 118.832 120.400 0.133 0.000 2.103 12 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 12 K C 1.763 178.454 176.600 0.153 0.000 1.048 12 K CA 1.655 58.018 56.287 0.127 0.000 0.930 12 K CB -0.337 32.244 32.500 0.136 0.000 0.716 12 K HN 0.506 nan 8.250 nan 0.000 0.444 13 F N 1.965 121.939 119.950 0.040 0.000 2.084 13 F HA -0.128 4.399 4.527 -0.000 0.000 0.296 13 F C 2.283 178.094 175.800 0.019 0.000 1.111 13 F CA 1.346 59.363 58.000 0.027 0.000 1.224 13 F CB -0.067 38.937 39.000 0.008 0.000 0.991 13 F HN -0.133 nan 8.300 nan 0.000 0.471 14 R N 0.104 120.668 120.500 0.107 0.000 2.103 14 R HA -0.193 4.146 4.340 -0.000 0.000 0.242 14 R C 2.384 178.651 176.300 -0.054 0.000 1.142 14 R CA 1.338 57.441 56.100 0.004 0.000 0.960 14 R CB -1.006 29.337 30.300 0.072 0.000 0.858 14 R HN 0.395 nan 8.270 nan 0.000 0.439 15 A N 1.302 124.112 122.820 -0.016 0.000 1.902 15 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 15 A C 2.394 179.940 177.584 -0.064 0.000 1.181 15 A CA 1.758 53.782 52.037 -0.023 0.000 0.623 15 A CB -0.627 18.379 19.000 0.010 0.000 0.818 15 A HN 0.413 nan 8.150 nan 0.000 0.443 16 A N -0.627 122.131 122.820 -0.102 0.000 1.933 16 A HA 0.038 4.357 4.320 -0.000 0.000 0.218 16 A C 2.188 179.653 177.584 -0.197 0.000 1.175 16 A CA 1.733 53.689 52.037 -0.135 0.000 0.628 16 A CB -0.786 18.129 19.000 -0.141 0.000 0.814 16 A HN 0.413 nan 8.150 nan 0.000 0.444 17 V N -0.257 119.481 119.914 -0.293 0.000 2.358 17 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 17 V C 2.982 178.996 176.094 -0.134 0.000 1.047 17 V CA 1.714 63.864 62.300 -0.251 0.000 1.035 17 V CB -1.221 30.422 31.823 -0.301 0.000 0.658 17 V HN 0.580 nan 8.190 nan 0.000 0.452 18 A N -0.048 122.712 122.820 -0.101 0.000 2.019 18 A HA 0.011 4.330 4.320 -0.000 0.000 0.219 18 A C 2.255 179.808 177.584 -0.051 0.000 1.164 18 A CA 1.894 53.895 52.037 -0.060 0.000 0.644 18 A CB -0.459 18.517 19.000 -0.040 0.000 0.805 18 A HN 0.575 nan 8.150 nan 0.000 0.449 19 A N -1.435 121.351 122.820 -0.056 0.000 2.147 19 A HA 0.298 4.618 4.320 -0.000 0.000 0.211 19 A C 0.756 178.316 177.584 -0.040 0.000 1.160 19 A CA 0.727 52.740 52.037 -0.040 0.000 0.781 19 A CB 0.039 19.019 19.000 -0.032 0.000 0.842 19 A HN 0.509 nan 8.150 nan 0.000 0.475 20 E N 0.424 120.593 120.200 -0.052 0.000 2.281 20 E HA 0.416 4.765 4.350 -0.000 0.000 0.266 20 E C -1.660 174.910 176.600 -0.050 0.000 0.893 20 E CA -0.387 55.988 56.400 -0.042 0.000 0.798 20 E CB 0.762 30.444 29.700 -0.030 0.000 1.245 20 E HN 0.404 nan 8.360 nan 0.000 0.410 21 Q N 4.634 124.409 119.800 -0.042 0.000 2.337 21 Q HA 0.388 4.728 4.340 -0.000 0.000 0.260 21 Q C -2.509 173.466 176.000 -0.042 0.000 0.982 21 Q CA -2.009 53.765 55.803 -0.049 0.000 0.734 21 Q CB 2.163 30.873 28.738 -0.047 0.000 1.272 21 Q HN 0.384 nan 8.270 nan 0.000 0.461 22 P HA 0.172 nan 4.420 nan 0.000 0.279 22 P C -1.088 176.191 177.300 -0.036 0.000 1.252 22 P CA -0.838 62.225 63.100 -0.062 0.000 0.811 22 P CB 0.683 32.330 31.700 -0.088 0.000 1.035 23 L N 1.676 122.866 121.223 -0.055 0.000 2.281 23 L HA 0.205 4.545 4.340 -0.000 0.000 0.285 23 L C -0.024 176.871 176.870 0.043 0.000 1.074 23 L CA 0.182 55.007 54.840 -0.026 0.000 0.817 23 L CB 0.005 42.003 42.059 -0.102 0.000 1.168 23 L HN 0.263 nan 8.230 nan 0.000 0.434 24 Q N 4.067 123.954 119.800 0.146 0.000 2.296 24 Q HA 0.385 4.725 4.340 -0.000 0.000 0.262 24 Q C -0.915 175.217 176.000 0.220 0.000 0.981 24 Q CA -0.137 55.840 55.803 0.290 0.000 0.905 24 Q CB 1.793 30.764 28.738 0.390 0.000 1.186 24 Q HN 0.615 nan 8.270 nan 0.000 0.399 25 V N 4.086 124.099 119.914 0.164 0.000 2.525 25 V HA 0.541 4.661 4.120 -0.000 0.000 0.299 25 V C -0.707 175.390 176.094 0.006 0.000 1.034 25 V CA -0.717 61.622 62.300 0.066 0.000 0.863 25 V CB 1.721 33.622 31.823 0.130 0.000 0.999 25 V HN 0.562 nan 8.190 nan 0.000 0.423 26 V N 4.193 123.977 119.914 -0.217 0.000 2.532 26 V HA 0.955 5.075 4.120 -0.000 0.000 0.295 26 V C 0.724 176.815 176.094 -0.006 0.000 1.041 26 V CA 0.060 62.220 62.300 -0.234 0.000 0.926 26 V CB 1.235 32.629 31.823 -0.716 0.000 0.992 26 V HN 1.130 nan 8.190 nan 0.000 0.457 27 G N 2.283 111.155 108.800 0.118 0.000 2.432 27 G HA2 0.613 4.573 3.960 -0.000 0.000 0.257 27 G HA3 0.613 4.573 3.960 -0.000 0.000 0.257 27 G C -0.191 174.776 174.900 0.113 0.000 1.238 27 G CA 0.003 45.241 45.100 0.229 0.000 0.838 27 G HN 1.712 nan 8.290 nan 0.000 0.547 28 A N 1.815 124.693 122.820 0.098 0.000 2.374 28 A HA 0.561 4.880 4.320 -0.000 0.000 0.305 28 A C 0.696 178.317 177.584 0.062 0.000 1.053 28 A CA -0.708 51.367 52.037 0.064 0.000 0.726 28 A CB 1.093 20.110 19.000 0.029 0.000 1.229 28 A HN 1.154 nan 8.150 nan 0.000 0.431 29 I N 0.332 120.944 120.570 0.069 0.000 3.603 29 I HA 0.229 4.399 4.170 -0.000 0.000 0.297 29 I C 0.702 176.826 176.117 0.012 0.000 1.269 29 I CA 0.740 62.048 61.300 0.014 0.000 1.361 29 I CB 0.079 38.050 38.000 -0.047 0.000 1.063 29 I HN 0.510 nan 8.210 nan 0.000 0.448 30 T N -3.118 111.456 114.554 0.034 0.000 2.906 30 T HA 0.738 5.087 4.350 -0.000 0.000 0.295 30 T C 0.899 175.638 174.700 0.065 0.000 1.075 30 T CA -0.271 61.858 62.100 0.050 0.000 1.005 30 T CB 2.061 70.974 68.868 0.075 0.000 1.136 30 T HN 0.027 nan 8.240 nan 0.000 0.498 31 A N 1.014 123.881 122.820 0.080 0.000 1.892 31 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 31 A C 1.982 179.656 177.584 0.150 0.000 1.188 31 A CA 1.994 54.089 52.037 0.097 0.000 0.631 31 A CB -1.532 17.520 19.000 0.087 0.000 0.822 31 A HN 0.974 nan 8.150 nan 0.000 0.447 32 Y N 0.741 121.053 120.300 0.021 0.000 2.181 32 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 32 Y C 2.710 178.614 175.900 0.007 0.000 1.146 32 Y CA 0.954 59.065 58.100 0.019 0.000 1.164 32 Y CB -0.981 37.486 38.460 0.013 0.000 0.982 32 Y HN 0.331 nan 8.280 nan 0.000 0.515 33 A N 0.602 123.367 122.820 -0.091 0.000 1.892 33 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 33 A C 2.540 180.048 177.584 -0.127 0.000 1.188 33 A CA 2.573 54.500 52.037 -0.184 0.000 0.631 33 A CB -1.577 17.388 19.000 -0.059 0.000 0.822 33 A HN 0.607 nan 8.150 nan 0.000 0.447 34 A N -0.545 122.261 122.820 -0.023 0.000 1.908 34 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 34 A C 2.127 179.732 177.584 0.035 0.000 1.181 34 A CA 1.913 53.962 52.037 0.020 0.000 0.627 34 A CB -0.481 18.553 19.000 0.057 0.000 0.818 34 A HN 0.556 nan 8.150 nan 0.000 0.445 35 K N -1.119 119.312 120.400 0.051 0.000 2.032 35 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 35 K C 2.134 178.767 176.600 0.055 0.000 1.048 35 K CA 1.915 58.267 56.287 0.109 0.000 0.927 35 K CB -0.302 32.342 32.500 0.240 0.000 0.712 35 K HN 0.535 nan 8.250 nan 0.000 0.441 36 M N 0.066 119.562 119.600 -0.173 0.000 2.086 36 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 36 M C 2.385 178.661 176.300 -0.041 0.000 1.067 36 M CA 1.628 56.754 55.300 -0.290 0.000 1.116 36 M CB -0.335 31.881 32.600 -0.640 0.000 1.348 36 M HN 0.201 nan 8.290 nan 0.000 0.407 37 A N -0.053 122.770 122.820 0.005 0.000 1.948 37 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 37 A C 2.003 179.751 177.584 0.274 0.000 1.177 37 A CA 2.197 54.347 52.037 0.188 0.000 0.636 37 A CB -0.878 18.165 19.000 0.071 0.000 0.815 37 A HN 0.600 nan 8.150 nan 0.000 0.449 38 E N -0.483 119.821 120.200 0.173 0.000 2.072 38 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 38 E C 2.175 178.865 176.600 0.150 0.000 0.985 38 E CA 0.873 57.373 56.400 0.167 0.000 0.801 38 E CB -0.224 29.561 29.700 0.141 0.000 0.750 38 E HN 0.566 nan 8.360 nan 0.000 0.452 39 A N 0.419 123.346 122.820 0.179 0.000 1.969 39 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 39 A C 2.264 179.936 177.584 0.147 0.000 1.169 39 A CA 1.054 53.216 52.037 0.209 0.000 0.635 39 A CB -0.325 18.927 19.000 0.420 0.000 0.810 39 A HN 0.216 nan 8.150 nan 0.000 0.445 40 V N -1.139 118.847 119.914 0.120 0.000 2.970 40 V HA 0.176 4.296 4.120 -0.000 0.000 0.260 40 V C 1.833 177.835 176.094 -0.154 0.000 1.100 40 V CA 1.427 63.731 62.300 0.007 0.000 1.122 40 V CB -0.478 31.359 31.823 0.023 0.000 0.721 40 V HN 1.068 nan 8.190 nan 0.000 0.483 41 G N -1.192 107.550 108.800 -0.097 0.000 2.192 41 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.193 41 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.193 41 G C -0.051 174.756 174.900 -0.156 0.000 0.999 41 G CA -0.477 44.541 45.100 -0.136 0.000 0.659 41 G HN 0.300 nan 8.290 nan 0.000 0.503 42 F N 1.109 121.063 119.950 0.006 0.000 2.545 42 F HA 0.419 4.946 4.527 -0.000 0.000 0.348 42 F C 1.834 177.649 175.800 0.026 0.000 1.163 42 F CA 0.461 58.465 58.000 0.007 0.000 1.331 42 F CB 0.715 39.720 39.000 0.007 0.000 1.138 42 F HN -0.103 nan 8.300 nan 0.000 0.602 43 K N 1.160 121.706 120.400 0.245 0.000 2.355 43 K HA 0.518 4.838 4.320 -0.000 0.000 0.198 43 K C -0.213 176.484 176.600 0.161 0.000 1.039 43 K CA 0.239 56.613 56.287 0.145 0.000 1.075 43 K CB 0.614 33.157 32.500 0.073 0.000 0.870 43 K HN 0.560 nan 8.250 nan 0.000 0.540 44 A N 0.963 123.903 122.820 0.201 0.000 2.589 44 A HA 0.571 4.891 4.320 -0.000 0.000 0.296 44 A C -0.913 176.780 177.584 0.182 0.000 1.062 44 A CA -0.759 51.415 52.037 0.229 0.000 0.686 44 A CB 1.396 20.570 19.000 0.289 0.000 1.282 44 A HN -0.066 nan 8.150 nan 0.000 0.404 45 V N -1.299 118.729 119.914 0.189 0.000 3.102 45 V HA 0.895 5.015 4.120 -0.000 0.000 0.312 45 V C -0.892 175.337 176.094 0.224 0.000 1.135 45 V CA -0.944 61.443 62.300 0.145 0.000 1.022 45 V CB 1.613 33.493 31.823 0.096 0.000 1.056 45 V HN 1.330 nan 8.190 nan 0.000 0.436 46 Y N 1.616 121.943 120.300 0.044 0.000 2.477 46 Y HA 0.803 5.353 4.550 -0.000 0.000 0.347 46 Y C -1.297 174.642 175.900 0.066 0.000 0.981 46 Y CA -1.513 56.622 58.100 0.059 0.000 1.033 46 Y CB 2.151 40.657 38.460 0.076 0.000 1.245 46 Y HN 0.823 nan 8.280 nan 0.000 0.455 47 L N 5.929 126.802 121.223 -0.583 0.000 2.294 47 L HA 0.525 4.865 4.340 -0.000 0.000 0.283 47 L C -0.508 175.853 176.870 -0.848 0.000 1.015 47 L CA -0.221 54.325 54.840 -0.489 0.000 0.831 47 L CB 0.996 42.927 42.059 -0.213 0.000 1.217 47 L HN 0.646 nan 8.230 nan 0.000 0.420 48 S N 3.044 118.429 115.700 -0.525 0.000 2.523 48 S HA 0.438 4.908 4.470 -0.000 0.000 0.275 48 S C 1.340 175.883 174.600 -0.095 0.000 1.281 48 S CA 0.015 58.069 58.200 -0.243 0.000 1.050 48 S CB 1.309 64.622 63.200 0.188 0.000 0.937 48 S HN 0.883 nan 8.310 nan 0.000 0.492 49 G N 3.650 112.429 108.800 -0.036 0.000 2.421 49 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.216 49 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.216 49 G C 1.366 176.287 174.900 0.036 0.000 1.171 49 G CA 0.587 45.690 45.100 0.005 0.000 0.775 49 G HN 1.009 nan 8.290 nan 0.000 0.543 50 G N 0.641 109.482 108.800 0.068 0.000 2.448 50 G HA2 0.085 4.045 3.960 -0.000 0.000 0.219 50 G HA3 0.085 4.045 3.960 -0.000 0.000 0.219 50 G C 1.707 176.616 174.900 0.014 0.000 1.127 50 G CA 1.340 46.483 45.100 0.072 0.000 0.766 50 G HN 0.606 nan 8.290 nan 0.000 0.552 51 G N 0.457 109.249 108.800 -0.015 0.000 2.402 51 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 51 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.216 51 G C 1.751 176.506 174.900 -0.242 0.000 1.162 51 G CA 1.114 46.051 45.100 -0.270 0.000 0.777 51 G HN 0.302 nan 8.290 nan 0.000 0.539 52 V N 1.561 121.411 119.914 -0.106 0.000 2.343 52 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 52 V C 3.320 179.384 176.094 -0.050 0.000 1.051 52 V CA 2.039 64.300 62.300 -0.064 0.000 1.036 52 V CB -0.846 30.973 31.823 -0.006 0.000 0.654 52 V HN 0.474 nan 8.190 nan 0.000 0.451 53 A N -0.051 122.754 122.820 -0.025 0.000 1.877 53 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 53 A C 2.405 179.972 177.584 -0.028 0.000 1.186 53 A CA 2.274 54.308 52.037 -0.005 0.000 0.620 53 A CB -0.829 18.185 19.000 0.024 0.000 0.822 53 A HN 0.560 nan 8.150 nan 0.000 0.443 54 A N -0.163 122.620 122.820 -0.061 0.000 1.872 54 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 54 A C 2.026 179.561 177.584 -0.082 0.000 1.187 54 A CA 1.543 53.544 52.037 -0.060 0.000 0.614 54 A CB -0.507 18.455 19.000 -0.064 0.000 0.826 54 A HN 0.590 nan 8.150 nan 0.000 0.442 55 N N -0.194 118.410 118.700 -0.159 0.000 2.197 55 N HA -0.046 4.694 4.740 -0.000 0.000 0.184 55 N C 1.967 177.435 175.510 -0.069 0.000 1.030 55 N CA 1.522 54.492 53.050 -0.134 0.000 0.851 55 N CB -0.280 38.062 38.487 -0.242 0.000 1.003 55 N HN 0.377 nan 8.380 nan 0.000 0.430 56 S N 1.001 116.659 115.700 -0.069 0.000 2.387 56 S HA 0.133 4.603 4.470 -0.000 0.000 0.226 56 S C 2.043 176.629 174.600 -0.023 0.000 1.026 56 S CA 0.631 58.809 58.200 -0.037 0.000 0.972 56 S CB 0.129 63.309 63.200 -0.034 0.000 0.814 56 S HN 0.190 nan 8.310 nan 0.000 0.477 57 L N -0.289 120.920 121.223 -0.023 0.000 2.575 57 L HA 0.321 4.661 4.340 -0.000 0.000 0.228 57 L C 1.412 178.278 176.870 -0.006 0.000 1.075 57 L CA 0.364 55.197 54.840 -0.011 0.000 0.867 57 L CB -0.012 42.044 42.059 -0.004 0.000 1.097 57 L HN 0.441 nan 8.230 nan 0.000 0.485 58 G N 1.996 110.790 108.800 -0.009 0.000 2.182 58 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 58 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 58 G C -0.016 174.886 174.900 0.004 0.000 1.042 58 G CA 0.565 45.664 45.100 -0.001 0.000 0.775 58 G HN 0.444 nan 8.290 nan 0.000 0.501 59 I N -3.466 117.107 120.570 0.005 0.000 2.894 59 I HA 0.834 5.004 4.170 -0.000 0.000 0.302 59 I C -2.401 173.726 176.117 0.017 0.000 1.188 59 I CA -3.234 58.073 61.300 0.012 0.000 1.014 59 I CB 2.260 40.269 38.000 0.015 0.000 1.242 59 I HN -0.082 nan 8.210 nan 0.000 0.430 60 P HA 0.050 nan 4.420 nan 0.000 0.273 60 P C -0.736 176.583 177.300 0.032 0.000 1.250 60 P CA 0.055 63.171 63.100 0.026 0.000 0.793 60 P CB 0.467 32.181 31.700 0.023 0.000 1.011 61 D N 0.779 121.201 120.400 0.038 0.000 2.671 61 D HA 0.088 4.728 4.640 -0.000 0.000 0.228 61 D C -0.132 176.189 176.300 0.035 0.000 1.102 61 D CA 0.130 54.155 54.000 0.042 0.000 1.044 61 D CB -1.084 39.747 40.800 0.052 0.000 1.113 61 D HN -0.027 nan 8.370 nan 0.000 0.480 62 L N 1.232 122.476 121.223 0.036 0.000 3.062 62 L HA 0.378 4.718 4.340 -0.000 0.000 0.255 62 L C 1.562 178.456 176.870 0.041 0.000 1.274 62 L CA -0.186 54.673 54.840 0.032 0.000 1.047 62 L CB -0.006 42.069 42.059 0.028 0.000 1.402 62 L HN 0.479 nan 8.230 nan 0.000 0.550 63 G N 0.028 108.854 108.800 0.044 0.000 2.249 63 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.273 63 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.273 63 G C 1.103 176.061 174.900 0.096 0.000 1.036 63 G CA 0.937 46.072 45.100 0.059 0.000 0.824 63 G HN 0.455 nan 8.290 nan 0.000 0.504 64 I N 0.112 120.737 120.570 0.091 0.000 2.628 64 I HA 0.082 4.252 4.170 -0.000 0.000 0.255 64 I C 1.976 178.163 176.117 0.116 0.000 1.119 64 I CA 0.688 62.041 61.300 0.089 0.000 1.448 64 I CB -0.269 37.765 38.000 0.057 0.000 1.133 64 I HN 0.318 nan 8.210 nan 0.000 0.438 65 S N 1.767 117.544 115.700 0.128 0.000 2.953 65 S HA -0.082 4.388 4.470 -0.000 0.000 0.348 65 S C 0.373 175.130 174.600 0.262 0.000 1.215 65 S CA 0.320 58.619 58.200 0.165 0.000 1.019 65 S CB -0.263 63.053 63.200 0.192 0.000 0.726 65 S HN 0.469 nan 8.310 nan 0.000 0.503 66 T N 3.671 118.266 114.554 0.069 0.000 2.952 66 T HA 0.371 4.721 4.350 -0.000 0.000 0.286 66 T C 1.443 175.723 174.700 -0.700 0.000 1.024 66 T CA -0.778 61.205 62.100 -0.195 0.000 1.029 66 T CB 1.147 69.910 68.868 -0.176 0.000 1.094 66 T HN 0.715 nan 8.240 nan 0.000 0.515 67 M N 0.598 119.222 119.600 -1.626 0.000 2.144 67 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 67 M C 1.109 176.989 176.300 -0.701 0.000 1.067 67 M CA 2.077 56.319 55.300 -1.763 0.000 1.095 67 M CB -0.721 31.105 32.600 -1.290 0.000 1.365 67 M HN 0.704 nan 8.290 nan 0.000 0.406 68 D N 0.410 120.529 120.400 -0.468 0.000 2.178 68 D HA -0.150 4.490 4.640 -0.000 0.000 0.202 68 D C 1.447 177.627 176.300 -0.200 0.000 0.974 68 D CA 1.245 55.073 54.000 -0.286 0.000 0.841 68 D CB -0.259 40.412 40.800 -0.215 0.000 0.953 68 D HN 0.492 nan 8.370 nan 0.000 0.478 69 D N 0.787 121.085 120.400 -0.170 0.000 2.092 69 D HA -0.118 4.522 4.640 -0.000 0.000 0.193 69 D C 2.365 178.640 176.300 -0.041 0.000 0.994 69 D CA 0.672 54.624 54.000 -0.081 0.000 0.828 69 D CB -0.253 40.525 40.800 -0.037 0.000 0.963 69 D HN 0.091 nan 8.370 nan 0.000 0.450 70 V N 1.231 121.142 119.914 -0.005 0.000 2.515 70 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 70 V C 2.692 178.850 176.094 0.107 0.000 1.058 70 V CA 0.847 63.226 62.300 0.131 0.000 1.064 70 V CB -0.437 31.593 31.823 0.344 0.000 0.675 70 V HN 0.166 nan 8.190 nan 0.000 0.461 71 L N 0.356 121.532 121.223 -0.079 0.000 2.012 71 L HA -0.180 4.159 4.340 -0.000 0.000 0.210 71 L C 2.672 179.456 176.870 -0.143 0.000 1.073 71 L CA 2.024 56.707 54.840 -0.262 0.000 0.748 71 L CB -0.500 41.309 42.059 -0.416 0.000 0.891 71 L HN 0.450 nan 8.230 nan 0.000 0.431 72 V N -1.836 118.017 119.914 -0.101 0.000 2.358 72 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 72 V C 1.944 178.017 176.094 -0.034 0.000 1.047 72 V CA 2.176 64.434 62.300 -0.070 0.000 1.035 72 V CB -0.467 31.318 31.823 -0.062 0.000 0.658 72 V HN 0.377 nan 8.190 nan 0.000 0.452 73 D N 1.289 121.682 120.400 -0.012 0.000 2.097 73 D HA -0.047 4.593 4.640 -0.000 0.000 0.197 73 D C 2.354 178.672 176.300 0.030 0.000 0.984 73 D CA 2.034 56.039 54.000 0.009 0.000 0.826 73 D CB -0.588 40.219 40.800 0.012 0.000 0.973 73 D HN 0.612 nan 8.370 nan 0.000 0.460 74 A N 0.926 123.782 122.820 0.061 0.000 1.940 74 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 74 A C 2.051 179.665 177.584 0.051 0.000 1.176 74 A CA 1.381 53.481 52.037 0.104 0.000 0.631 74 A CB -0.471 18.686 19.000 0.262 0.000 0.814 74 A HN 0.122 nan 8.150 nan 0.000 0.446 75 N N -0.357 118.341 118.700 -0.003 0.000 2.142 75 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 75 N C 1.927 177.440 175.510 0.006 0.000 1.023 75 N CA 1.188 54.229 53.050 -0.016 0.000 0.852 75 N CB -0.317 38.138 38.487 -0.053 0.000 0.998 75 N HN 0.517 nan 8.380 nan 0.000 0.424 76 R N 0.328 120.833 120.500 0.008 0.000 2.081 76 R HA -0.004 4.336 4.340 -0.000 0.000 0.235 76 R C 2.284 178.606 176.300 0.037 0.000 1.131 76 R CA 0.924 57.035 56.100 0.018 0.000 0.960 76 R CB -0.232 30.077 30.300 0.015 0.000 0.856 76 R HN 0.234 nan 8.270 nan 0.000 0.436 77 I N 0.165 120.761 120.570 0.043 0.000 2.163 77 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 77 I C 2.476 178.631 176.117 0.064 0.000 1.081 77 I CA 1.748 63.083 61.300 0.057 0.000 1.353 77 I CB -0.461 37.573 38.000 0.056 0.000 1.054 77 I HN 0.303 nan 8.210 nan 0.000 0.407 78 T N -1.702 112.890 114.554 0.064 0.000 2.962 78 T HA -0.077 4.273 4.350 -0.000 0.000 0.270 78 T C 1.626 176.360 174.700 0.058 0.000 1.088 78 T CA 1.007 63.148 62.100 0.069 0.000 1.127 78 T CB -0.455 68.458 68.868 0.075 0.000 0.883 78 T HN 0.195 nan 8.240 nan 0.000 0.493 79 N N 1.947 120.674 118.700 0.046 0.000 2.309 79 N HA 0.149 4.889 4.740 -0.000 0.000 0.182 79 N C 1.857 177.399 175.510 0.053 0.000 1.018 79 N CA 1.253 54.328 53.050 0.041 0.000 0.876 79 N CB -0.360 38.144 38.487 0.029 0.000 0.972 79 N HN 0.668 nan 8.380 nan 0.000 0.434 80 A N -1.089 121.770 122.820 0.065 0.000 2.140 80 A HA 0.149 4.469 4.320 -0.000 0.000 0.209 80 A C 1.096 178.736 177.584 0.094 0.000 1.181 80 A CA 0.398 52.485 52.037 0.082 0.000 0.824 80 A CB 0.290 19.344 19.000 0.090 0.000 0.879 80 A HN 0.214 nan 8.150 nan 0.000 0.480 81 T N -0.455 114.152 114.554 0.088 0.000 2.916 81 T HA 0.363 4.713 4.350 -0.000 0.000 0.292 81 T C -0.073 174.679 174.700 0.086 0.000 1.055 81 T CA -0.253 61.904 62.100 0.094 0.000 1.009 81 T CB 0.931 69.860 68.868 0.101 0.000 1.118 81 T HN 0.378 nan 8.240 nan 0.000 0.497 82 N N 2.967 121.719 118.700 0.087 0.000 2.214 82 N HA 0.167 4.907 4.740 -0.000 0.000 0.214 82 N C 0.124 175.692 175.510 0.097 0.000 1.132 82 N CA -0.365 52.735 53.050 0.083 0.000 0.856 82 N CB 0.456 38.984 38.487 0.069 0.000 1.020 82 N HN 0.374 nan 8.380 nan 0.000 0.509 83 L N 2.261 123.550 121.223 0.110 0.000 2.397 83 L HA 0.297 4.637 4.340 -0.000 0.000 0.271 83 L C -1.868 175.090 176.870 0.146 0.000 1.148 83 L CA -1.690 53.229 54.840 0.131 0.000 0.825 83 L CB 0.306 42.450 42.059 0.142 0.000 1.117 83 L HN -0.091 nan 8.230 nan 0.000 0.456 84 P HA 0.094 nan 4.420 nan 0.000 0.271 84 P C -0.936 176.475 177.300 0.185 0.000 1.216 84 P CA -0.326 62.898 63.100 0.207 0.000 0.776 84 P CB 1.209 33.111 31.700 0.337 0.000 0.881 85 L N 4.197 125.478 121.223 0.097 0.000 2.329 85 L HA 0.518 4.858 4.340 -0.000 0.000 0.279 85 L C -1.031 175.808 176.870 -0.052 0.000 1.014 85 L CA -0.995 53.884 54.840 0.065 0.000 0.814 85 L CB 1.510 43.616 42.059 0.078 0.000 1.257 85 L HN 0.182 nan 8.230 nan 0.000 0.424 86 L N 6.054 127.267 121.223 -0.017 0.000 2.307 86 L HA 0.731 5.071 4.340 -0.000 0.000 0.284 86 L C -1.216 175.658 176.870 0.006 0.000 1.023 86 L CA -0.248 54.555 54.840 -0.061 0.000 0.810 86 L CB 1.753 43.846 42.059 0.057 0.000 1.231 86 L HN 0.403 nan 8.230 nan 0.000 0.423 87 V N 3.972 123.813 119.914 -0.121 0.000 2.540 87 V HA 0.326 4.446 4.120 -0.000 0.000 0.302 87 V C -0.814 175.031 176.094 -0.416 0.000 1.035 87 V CA -0.775 61.361 62.300 -0.273 0.000 0.873 87 V CB 1.717 33.358 31.823 -0.304 0.000 0.992 87 V HN 0.803 nan 8.190 nan 0.000 0.428 88 D N 4.337 124.445 120.400 -0.487 0.000 2.338 88 D HA 0.198 4.838 4.640 -0.000 0.000 0.255 88 D C 0.592 176.590 176.300 -0.502 0.000 1.237 88 D CA -0.083 53.495 54.000 -0.704 0.000 0.883 88 D CB 0.807 41.436 40.800 -0.284 0.000 1.087 88 D HN 0.590 nan 8.370 nan 0.000 0.485 89 I N -0.144 120.074 120.570 -0.588 0.000 3.877 89 I HA 0.302 4.472 4.170 -0.000 0.000 0.332 89 I C 0.492 176.124 176.117 -0.809 0.000 1.525 89 I CA -0.635 60.327 61.300 -0.565 0.000 1.146 89 I CB -0.019 37.732 38.000 -0.414 0.000 1.137 89 I HN 0.184 nan 8.210 nan 0.000 0.424 90 D N 2.327 122.380 120.400 -0.580 0.000 3.608 90 D HA -0.306 4.334 4.640 -0.000 0.000 0.152 90 D C 1.179 177.219 176.300 -0.434 0.000 0.971 90 D CA 3.137 56.836 54.000 -0.503 0.000 1.072 90 D CB -0.608 39.771 40.800 -0.702 0.000 0.507 90 D HN 0.548 nan 8.370 nan 0.000 0.520 91 T N -1.676 112.595 114.554 -0.471 0.000 3.122 91 T HA 0.454 4.804 4.350 -0.000 0.000 0.250 91 T C 1.337 175.863 174.700 -0.291 0.000 1.067 91 T CA 1.184 63.099 62.100 -0.308 0.000 0.966 91 T CB 0.649 69.385 68.868 -0.220 0.000 1.002 91 T HN 1.115 nan 8.240 nan 0.000 0.542 92 G N 0.989 109.516 108.800 -0.455 0.000 2.175 92 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 92 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 92 G C 0.262 175.245 174.900 0.139 0.000 0.982 92 G CA -0.242 44.763 45.100 -0.158 0.000 0.641 92 G HN 0.499 nan 8.290 nan 0.000 0.527 93 W N -0.892 120.416 121.300 0.013 0.000 5.158 93 W HA 0.017 4.677 4.660 -0.000 0.000 0.393 93 W C 1.085 177.619 176.519 0.025 0.000 1.508 93 W CA 1.414 58.773 57.345 0.023 0.000 0.901 93 W CB -1.964 27.521 29.460 0.041 0.000 2.676 93 W HN 2.038 nan 8.180 nan 0.000 1.392 94 G N -0.969 107.912 108.800 0.134 0.000 2.293 94 G HA2 0.375 4.334 3.960 -0.000 0.000 0.282 94 G HA3 0.375 4.334 3.960 -0.000 0.000 0.282 94 G C 0.242 175.166 174.900 0.040 0.000 1.299 94 G CA -0.178 44.979 45.100 0.095 0.000 1.018 94 G HN 0.701 nan 8.290 nan 0.000 0.478 95 G N -0.830 107.983 108.800 0.022 0.000 2.529 95 G HA2 0.577 4.537 3.960 -0.000 0.000 0.277 95 G HA3 0.577 4.537 3.960 -0.000 0.000 0.277 95 G C 1.666 176.528 174.900 -0.064 0.000 1.383 95 G CA 1.363 46.432 45.100 -0.051 0.000 1.050 95 G HN 1.955 nan 8.290 nan 0.000 0.526 96 A N -1.220 121.485 122.820 -0.192 0.000 1.978 96 A HA 0.028 4.348 4.320 -0.000 0.000 0.220 96 A C 2.094 179.661 177.584 -0.029 0.000 1.170 96 A CA 1.622 53.556 52.037 -0.172 0.000 0.636 96 A CB -0.479 18.338 19.000 -0.305 0.000 0.810 96 A HN 0.427 nan 8.150 nan 0.000 0.448 97 F N 0.654 120.623 119.950 0.032 0.000 2.206 97 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 97 F C 2.272 178.099 175.800 0.046 0.000 1.090 97 F CA 0.841 58.861 58.000 0.032 0.000 1.323 97 F CB -0.923 38.092 39.000 0.025 0.000 1.028 97 F HN 0.355 nan 8.300 nan 0.000 0.492 98 N N 0.409 119.250 118.700 0.235 0.000 2.207 98 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 98 N C 2.003 177.626 175.510 0.188 0.000 1.020 98 N CA 1.149 54.314 53.050 0.192 0.000 0.858 98 N CB -0.166 38.431 38.487 0.184 0.000 0.991 98 N HN 0.224 nan 8.380 nan 0.000 0.427 99 I N 1.902 122.561 120.570 0.148 0.000 2.194 99 I HA -0.275 3.895 4.170 -0.000 0.000 0.246 99 I C 2.675 178.875 176.117 0.139 0.000 1.093 99 I CA 1.029 62.407 61.300 0.130 0.000 1.355 99 I CB -0.501 37.536 38.000 0.062 0.000 1.046 99 I HN 0.107 nan 8.210 nan 0.000 0.413 100 A N 0.975 123.875 122.820 0.134 0.000 1.858 100 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 100 A C 2.420 180.071 177.584 0.112 0.000 1.190 100 A CA 2.086 54.196 52.037 0.122 0.000 0.617 100 A CB -0.703 18.381 19.000 0.140 0.000 0.827 100 A HN 0.341 nan 8.150 nan 0.000 0.443 101 R N -0.798 119.773 120.500 0.119 0.000 2.091 101 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 101 R C 2.209 178.575 176.300 0.109 0.000 1.136 101 R CA 2.313 58.464 56.100 0.085 0.000 0.959 101 R CB -0.803 29.541 30.300 0.073 0.000 0.856 101 R HN 0.509 nan 8.270 nan 0.000 0.437 102 T N 1.365 116.034 114.554 0.192 0.000 2.652 102 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 102 T C 1.737 176.643 174.700 0.343 0.000 1.039 102 T CA 1.443 63.740 62.100 0.329 0.000 1.153 102 T CB -0.149 68.995 68.868 0.459 0.000 0.863 102 T HN 0.099 nan 8.240 nan 0.000 0.428 103 I N 1.443 122.148 120.570 0.226 0.000 2.127 103 I HA -0.166 4.004 4.170 -0.000 0.000 0.241 103 I C 2.583 178.721 176.117 0.034 0.000 1.075 103 I CA 1.587 62.982 61.300 0.159 0.000 1.334 103 I CB -1.049 37.016 38.000 0.109 0.000 1.040 103 I HN 0.268 nan 8.210 nan 0.000 0.405 104 R N 0.356 120.864 120.500 0.013 0.000 2.083 104 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 104 R C 2.465 178.725 176.300 -0.068 0.000 1.137 104 R CA 1.858 57.928 56.100 -0.050 0.000 0.951 104 R CB -0.387 29.896 30.300 -0.027 0.000 0.851 104 R HN 0.345 nan 8.270 nan 0.000 0.434 105 S N 0.608 116.282 115.700 -0.043 0.000 2.356 105 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 105 S C 1.676 176.139 174.600 -0.229 0.000 1.032 105 S CA 1.312 59.417 58.200 -0.158 0.000 1.005 105 S CB -0.302 62.755 63.200 -0.239 0.000 0.867 105 S HN 0.192 nan 8.310 nan 0.000 0.449 106 F N 1.317 121.248 119.950 -0.030 0.000 2.325 106 F HA 0.105 4.632 4.527 -0.000 0.000 0.299 106 F C 1.937 177.699 175.800 -0.063 0.000 1.090 106 F CA 0.371 58.379 58.000 0.014 0.000 1.392 106 F CB -0.540 38.542 39.000 0.137 0.000 1.053 106 F HN 0.140 nan 8.300 nan 0.000 0.521 107 I N -0.084 120.392 120.570 -0.156 0.000 2.163 107 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 107 I C 2.480 178.523 176.117 -0.124 0.000 1.081 107 I CA 1.397 62.481 61.300 -0.360 0.000 1.353 107 I CB -0.498 37.172 38.000 -0.550 0.000 1.054 107 I HN -0.019 nan 8.210 nan 0.000 0.407 108 K N 1.281 121.613 120.400 -0.114 0.000 2.152 108 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 108 K C 2.003 178.566 176.600 -0.062 0.000 1.048 108 K CA 1.430 57.667 56.287 -0.082 0.000 0.933 108 K CB -0.100 32.343 32.500 -0.095 0.000 0.721 108 K HN 0.345 nan 8.250 nan 0.000 0.447 109 A N 0.042 122.819 122.820 -0.071 0.000 2.209 109 A HA 0.103 4.423 4.320 -0.000 0.000 0.212 109 A C 1.356 178.959 177.584 0.032 0.000 1.158 109 A CA 1.059 53.065 52.037 -0.051 0.000 0.742 109 A CB -0.500 18.426 19.000 -0.123 0.000 0.790 109 A HN 0.556 nan 8.150 nan 0.000 0.472 110 G N -1.619 107.219 108.800 0.063 0.000 2.136 110 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.242 110 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.242 110 G C 0.142 175.140 174.900 0.163 0.000 0.989 110 G CA 0.101 45.260 45.100 0.099 0.000 0.682 110 G HN 0.775 nan 8.290 nan 0.000 0.522 111 V N 0.555 120.613 119.914 0.239 0.000 2.572 111 V HA 0.495 4.615 4.120 -0.000 0.000 0.291 111 V C 1.851 178.163 176.094 0.364 0.000 1.039 111 V CA 1.005 63.481 62.300 0.294 0.000 1.055 111 V CB 1.261 33.339 31.823 0.424 0.000 0.969 111 V HN 0.505 nan 8.190 nan 0.000 0.482 112 G N 3.201 112.074 108.800 0.121 0.000 2.453 112 G HA2 0.384 4.344 3.960 -0.000 0.000 0.215 112 G HA3 0.384 4.344 3.960 -0.000 0.000 0.215 112 G C 0.413 175.021 174.900 -0.486 0.000 1.147 112 G CA 0.804 45.893 45.100 -0.019 0.000 0.802 112 G HN 1.000 nan 8.290 nan 0.000 0.535 113 A N -0.912 121.538 122.820 -0.617 0.000 2.486 113 A HA 0.734 5.054 4.320 -0.000 0.000 0.300 113 A C -1.603 175.658 177.584 -0.538 0.000 1.048 113 A CA -0.395 51.147 52.037 -0.824 0.000 0.696 113 A CB 2.250 20.533 19.000 -1.194 0.000 1.278 113 A HN 0.347 nan 8.150 nan 0.000 0.405 114 V N 1.802 121.436 119.914 -0.468 0.000 2.962 114 V HA 0.636 4.756 4.120 -0.000 0.000 0.313 114 V C -1.234 174.804 176.094 -0.094 0.000 1.099 114 V CA -0.493 61.658 62.300 -0.248 0.000 0.971 114 V CB 2.402 34.151 31.823 -0.124 0.000 1.028 114 V HN 1.237 nan 8.190 nan 0.000 0.430 115 H N 3.147 122.162 119.070 -0.093 0.000 2.800 115 H HA 0.655 5.211 4.556 -0.000 0.000 0.322 115 H C -1.360 173.902 175.328 -0.111 0.000 0.979 115 H CA -0.719 55.300 56.048 -0.047 0.000 1.277 115 H CB 0.754 30.561 29.762 0.073 0.000 1.484 115 H HN 0.495 nan 8.280 nan 0.000 0.512 116 L N 3.580 124.809 121.223 0.009 0.000 2.395 116 L HA 0.276 4.616 4.340 -0.000 0.000 0.269 116 L C 0.515 177.363 176.870 -0.037 0.000 1.133 116 L CA -0.240 54.558 54.840 -0.071 0.000 0.812 116 L CB 1.027 43.026 42.059 -0.101 0.000 1.125 116 L HN 0.852 nan 8.230 nan 0.000 0.452 117 E N 1.782 121.924 120.200 -0.098 0.000 2.277 117 E HA 0.163 4.513 4.350 -0.000 0.000 0.266 117 E C -1.105 175.414 176.600 -0.135 0.000 0.901 117 E CA -0.826 55.502 56.400 -0.121 0.000 0.782 117 E CB 1.721 31.343 29.700 -0.130 0.000 1.228 117 E HN 0.597 nan 8.360 nan 0.000 0.424 118 D N 2.731 123.066 120.400 -0.108 0.000 2.856 118 D HA 0.003 4.643 4.640 -0.000 0.000 0.242 118 D C -0.252 176.020 176.300 -0.047 0.000 1.226 118 D CA -0.109 53.846 54.000 -0.074 0.000 0.855 118 D CB 0.045 40.854 40.800 0.015 0.000 1.065 118 D HN 0.235 nan 8.370 nan 0.000 0.462 119 Q N 0.189 119.946 119.800 -0.071 0.000 2.260 119 Q HA 0.246 4.586 4.340 -0.000 0.000 0.242 119 Q C 0.320 176.288 176.000 -0.053 0.000 0.932 119 Q CA -0.832 54.938 55.803 -0.055 0.000 0.891 119 Q CB 2.288 30.987 28.738 -0.066 0.000 1.222 119 Q HN 0.084 nan 8.270 nan 0.000 0.453 120 V N 1.625 121.518 119.914 -0.034 0.000 2.928 120 V HA -0.008 4.112 4.120 -0.000 0.000 0.307 120 V C 1.233 177.300 176.094 -0.046 0.000 1.105 120 V CA 0.977 63.255 62.300 -0.037 0.000 1.223 120 V CB 0.392 32.197 31.823 -0.029 0.000 0.930 120 V HN 0.939 nan 8.190 nan 0.000 0.499 121 G N 3.007 111.777 108.800 -0.049 0.000 2.514 121 G HA2 0.203 4.163 3.960 -0.000 0.000 0.245 121 G HA3 0.203 4.163 3.960 -0.000 0.000 0.245 121 G C -0.047 174.835 174.900 -0.030 0.000 1.488 121 G CA -0.470 44.604 45.100 -0.043 0.000 1.063 121 G HN 0.697 nan 8.290 nan 0.000 0.557 122 Q N -0.449 119.342 119.800 -0.016 0.000 2.432 122 Q HA 0.228 4.568 4.340 -0.000 0.000 0.264 122 Q C 0.035 176.012 176.000 -0.038 0.000 1.035 122 Q CA 0.428 56.228 55.803 -0.006 0.000 0.908 122 Q CB 0.655 29.399 28.738 0.010 0.000 1.280 122 Q HN 0.166 nan 8.270 nan 0.000 0.455 123 K N 1.183 121.560 120.400 -0.038 0.000 2.303 123 K HA 0.319 4.639 4.320 -0.000 0.000 0.233 123 K C -0.568 176.002 176.600 -0.050 0.000 1.046 123 K CA -0.996 55.223 56.287 -0.113 0.000 0.895 123 K CB 0.823 33.153 32.500 -0.283 0.000 1.220 123 K HN 0.625 nan 8.250 nan 0.000 0.470 124 R N 0.406 120.865 120.500 -0.068 0.000 2.474 124 R HA -0.190 4.150 4.340 -0.000 0.000 0.275 124 R C 1.176 177.501 176.300 0.040 0.000 0.945 124 R CA 0.628 56.724 56.100 -0.007 0.000 1.115 124 R CB 0.008 30.307 30.300 -0.002 0.000 0.874 124 R HN 0.816 nan 8.270 nan 0.000 0.421 125 C N 3.745 123.066 119.300 0.036 0.000 2.409 125 C HA 0.040 4.499 4.460 -0.000 0.000 0.288 125 C C 1.844 176.868 174.990 0.056 0.000 1.395 125 C CA 0.978 60.021 59.018 0.042 0.000 1.792 125 C CB -1.308 26.449 27.740 0.030 0.000 1.847 125 C HN 0.880 nan 8.230 nan 0.000 0.534 126 G N -1.858 106.983 108.800 0.068 0.000 3.159 126 G HA2 0.154 4.114 3.960 -0.000 0.000 0.232 126 G HA3 0.154 4.114 3.960 -0.000 0.000 0.232 126 G C 0.435 175.389 174.900 0.090 0.000 1.116 126 G CA -0.173 44.966 45.100 0.065 0.000 0.767 126 G HN 0.796 nan 8.290 nan 0.000 0.547 127 H N 1.384 120.457 119.070 0.006 0.000 3.004 127 H HA 0.085 4.640 4.556 -0.000 0.000 0.316 127 H C 0.242 175.573 175.328 0.005 0.000 1.014 127 H CA -0.128 55.923 56.048 0.005 0.000 1.454 127 H CB 0.637 30.401 29.762 0.004 0.000 1.472 127 H HN 0.058 nan 8.280 nan 0.000 0.571 128 R N 6.708 127.016 120.500 -0.320 0.000 2.399 128 R HA 0.092 4.431 4.340 -0.000 0.000 0.324 128 R C -2.319 173.845 176.300 -0.226 0.000 1.030 128 R CA -1.297 54.670 56.100 -0.223 0.000 0.984 128 R CB 0.085 30.272 30.300 -0.188 0.000 0.961 128 R HN 0.480 nan 8.270 nan 0.000 0.433 129 P HA -0.051 nan 4.420 nan 0.000 0.261 129 P C -0.295 176.992 177.300 -0.022 0.000 1.173 129 P CA 0.302 63.412 63.100 0.018 0.000 0.760 129 P CB 1.053 32.768 31.700 0.026 0.000 0.783 130 G N 2.233 111.041 108.800 0.013 0.000 3.359 130 G HA2 0.456 4.416 3.960 -0.000 0.000 0.187 130 G HA3 0.456 4.416 3.960 -0.000 0.000 0.187 130 G C -0.668 174.245 174.900 0.022 0.000 1.294 130 G CA -0.273 44.826 45.100 -0.001 0.000 0.769 130 G HN 0.387 nan 8.290 nan 0.000 0.733 131 K N 0.765 121.186 120.400 0.034 0.000 3.395 131 K HA 0.154 4.474 4.320 -0.000 0.000 0.175 131 K C -0.819 175.794 176.600 0.022 0.000 1.218 131 K CA -0.080 56.220 56.287 0.021 0.000 0.720 131 K CB 1.027 33.531 32.500 0.007 0.000 1.015 131 K HN 0.477 nan 8.250 nan 0.000 0.513 132 E N 0.143 120.364 120.200 0.034 0.000 2.369 132 E HA 0.259 4.609 4.350 -0.000 0.000 0.255 132 E C -0.517 176.089 176.600 0.010 0.000 1.172 132 E CA -0.237 56.178 56.400 0.026 0.000 0.932 132 E CB 0.908 30.628 29.700 0.032 0.000 1.040 132 E HN 0.325 nan 8.360 nan 0.000 0.454 133 C N 1.029 120.336 119.300 0.012 0.000 2.595 133 C HA 0.542 5.002 4.460 -0.000 0.000 0.338 133 C C -0.238 174.758 174.990 0.010 0.000 1.219 133 C CA -0.961 58.065 59.018 0.013 0.000 1.811 133 C CB 0.808 28.565 27.740 0.028 0.000 2.313 133 C HN 0.580 nan 8.230 nan 0.000 0.499 134 V N 0.157 120.079 119.914 0.012 0.000 2.997 134 V HA 0.604 4.724 4.120 -0.000 0.000 0.311 134 V C -2.604 173.509 176.094 0.031 0.000 1.066 134 V CA -1.659 60.647 62.300 0.010 0.000 1.039 134 V CB -0.086 31.735 31.823 -0.004 0.000 1.081 134 V HN 0.795 nan 8.190 nan 0.000 0.467 135 P HA 0.359 nan 4.420 nan 0.000 0.274 135 P C 0.615 177.955 177.300 0.068 0.000 1.237 135 P CA 0.085 63.207 63.100 0.036 0.000 0.793 135 P CB 0.857 32.569 31.700 0.020 0.000 0.977 136 A N 2.284 125.156 122.820 0.086 0.000 2.024 136 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 136 A C 2.253 179.929 177.584 0.153 0.000 1.164 136 A CA 2.146 54.281 52.037 0.163 0.000 0.643 136 A CB -1.780 17.268 19.000 0.079 0.000 0.806 136 A HN 0.660 nan 8.150 nan 0.000 0.451 137 G N -0.138 108.708 108.800 0.077 0.000 2.514 137 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.217 137 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.217 137 G C 1.393 176.317 174.900 0.041 0.000 1.198 137 G CA 1.423 46.554 45.100 0.052 0.000 0.780 137 G HN 0.557 nan 8.290 nan 0.000 0.565 138 E N 0.032 120.248 120.200 0.025 0.000 2.086 138 E HA -0.249 4.100 4.350 -0.000 0.000 0.205 138 E C 2.344 178.932 176.600 -0.021 0.000 1.027 138 E CA 1.880 58.279 56.400 -0.001 0.000 0.830 138 E CB -0.426 29.270 29.700 -0.006 0.000 0.751 138 E HN 0.376 nan 8.360 nan 0.000 0.456 139 M N -0.803 118.790 119.600 -0.012 0.000 2.374 139 M HA -0.024 4.456 4.480 -0.000 0.000 0.264 139 M C 1.680 177.890 176.300 -0.149 0.000 1.067 139 M CA 0.879 56.098 55.300 -0.134 0.000 1.103 139 M CB 0.100 32.543 32.600 -0.262 0.000 1.402 139 M HN 0.089 nan 8.290 nan 0.000 0.444 140 V N 0.307 120.227 119.914 0.010 0.000 2.427 140 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 140 V C 1.796 177.888 176.094 -0.003 0.000 1.051 140 V CA 1.912 64.237 62.300 0.042 0.000 1.048 140 V CB -0.874 31.021 31.823 0.119 0.000 0.666 140 V HN 0.388 nan 8.190 nan 0.000 0.456 141 D N 0.060 120.452 120.400 -0.012 0.000 2.104 141 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 141 D C 2.409 178.683 176.300 -0.043 0.000 0.994 141 D CA 1.309 55.293 54.000 -0.026 0.000 0.830 141 D CB -0.262 40.518 40.800 -0.033 0.000 0.959 141 D HN 0.363 nan 8.370 nan 0.000 0.452 142 R N 0.107 120.568 120.500 -0.065 0.000 2.083 142 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 142 R C 2.578 178.843 176.300 -0.058 0.000 1.137 142 R CA 0.850 56.907 56.100 -0.072 0.000 0.951 142 R CB -0.411 29.827 30.300 -0.103 0.000 0.851 142 R HN 0.261 nan 8.270 nan 0.000 0.434 143 I N 0.973 121.496 120.570 -0.079 0.000 2.179 143 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 143 I C 2.408 178.523 176.117 -0.003 0.000 1.088 143 I CA 1.429 62.699 61.300 -0.049 0.000 1.357 143 I CB -0.284 37.675 38.000 -0.068 0.000 1.051 143 I HN 0.160 nan 8.210 nan 0.000 0.409 144 K N 0.807 121.207 120.400 0.000 0.000 2.020 144 K HA -0.245 4.074 4.320 -0.000 0.000 0.212 144 K C 2.260 178.872 176.600 0.020 0.000 1.050 144 K CA 1.832 58.128 56.287 0.015 0.000 0.929 144 K CB -0.324 32.183 32.500 0.011 0.000 0.714 144 K HN 0.347 nan 8.250 nan 0.000 0.443 145 A N 1.215 124.040 122.820 0.009 0.000 1.883 145 A HA -0.192 4.127 4.320 -0.000 0.000 0.217 145 A C 2.330 179.941 177.584 0.043 0.000 1.186 145 A CA 2.132 54.181 52.037 0.021 0.000 0.624 145 A CB -0.756 18.245 19.000 0.001 0.000 0.822 145 A HN 0.408 nan 8.150 nan 0.000 0.444 146 A N -0.654 122.191 122.820 0.042 0.000 1.873 146 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 146 A C 2.234 179.867 177.584 0.081 0.000 1.186 146 A CA 1.771 53.849 52.037 0.068 0.000 0.616 146 A CB -1.023 18.015 19.000 0.064 0.000 0.823 146 A HN 0.431 nan 8.150 nan 0.000 0.442 147 V N 0.902 120.858 119.914 0.070 0.000 2.332 147 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 147 V C 2.376 178.511 176.094 0.069 0.000 1.055 147 V CA 2.605 64.951 62.300 0.077 0.000 1.038 147 V CB -0.948 30.913 31.823 0.063 0.000 0.651 147 V HN 0.800 nan 8.190 nan 0.000 0.450 148 D N 0.711 121.145 120.400 0.057 0.000 2.104 148 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 148 D C 2.026 178.358 176.300 0.052 0.000 0.994 148 D CA 1.710 55.741 54.000 0.052 0.000 0.830 148 D CB -0.233 40.596 40.800 0.050 0.000 0.959 148 D HN 0.369 nan 8.370 nan 0.000 0.452 149 A N -0.046 122.809 122.820 0.058 0.000 2.067 149 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 149 A C 1.534 179.136 177.584 0.031 0.000 1.158 149 A CA 0.233 52.300 52.037 0.050 0.000 0.661 149 A CB -0.492 18.546 19.000 0.063 0.000 0.801 149 A HN 0.169 nan 8.150 nan 0.000 0.452 150 R N 1.213 121.741 120.500 0.047 0.000 2.421 150 R HA 0.070 4.409 4.340 -0.000 0.000 0.305 150 R C 0.894 177.208 176.300 0.023 0.000 1.039 150 R CA 0.992 57.116 56.100 0.040 0.000 1.003 150 R CB 0.392 30.763 30.300 0.117 0.000 0.959 150 R HN 0.471 nan 8.270 nan 0.000 0.427 151 T N -0.795 113.749 114.554 -0.017 0.000 3.044 151 T HA 0.013 4.363 4.350 -0.000 0.000 0.250 151 T C 0.240 174.949 174.700 0.014 0.000 1.081 151 T CA -0.058 62.039 62.100 -0.006 0.000 1.040 151 T CB 0.276 69.127 68.868 -0.027 0.000 0.962 151 T HN 0.463 nan 8.240 nan 0.000 0.506 152 D N 0.566 120.985 120.400 0.031 0.000 2.575 152 D HA 0.255 4.895 4.640 -0.000 0.000 0.250 152 D C 0.468 176.844 176.300 0.127 0.000 1.279 152 D CA -0.479 53.562 54.000 0.068 0.000 0.925 152 D CB 1.867 42.703 40.800 0.061 0.000 1.261 152 D HN 0.060 nan 8.370 nan 0.000 0.567 153 E N 0.832 121.098 120.200 0.109 0.000 2.219 153 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 153 E C 1.709 178.396 176.600 0.146 0.000 0.998 153 E CA 1.953 58.425 56.400 0.120 0.000 0.818 153 E CB 0.160 29.912 29.700 0.087 0.000 0.741 153 E HN 0.700 nan 8.360 nan 0.000 0.477 154 T N -1.135 113.509 114.554 0.149 0.000 2.962 154 T HA -0.164 4.186 4.350 -0.000 0.000 0.270 154 T C 0.596 175.415 174.700 0.197 0.000 1.088 154 T CA 0.037 62.228 62.100 0.153 0.000 1.127 154 T CB -0.376 68.574 68.868 0.135 0.000 0.883 154 T HN 0.053 nan 8.240 nan 0.000 0.493 155 F N 2.749 122.742 119.950 0.071 0.000 2.543 155 F HA 0.411 4.938 4.527 -0.000 0.000 0.375 155 F C -0.134 175.704 175.800 0.064 0.000 1.075 155 F CA -0.989 57.049 58.000 0.064 0.000 1.225 155 F CB 0.610 39.643 39.000 0.055 0.000 1.099 155 F HN -0.142 nan 8.300 nan 0.000 0.561 156 V N 8.563 128.202 119.914 -0.460 0.000 2.385 156 V HA 0.203 4.323 4.120 -0.000 0.000 0.269 156 V C 0.273 176.183 176.094 -0.307 0.000 1.043 156 V CA -0.486 61.665 62.300 -0.249 0.000 0.906 156 V CB 0.869 32.610 31.823 -0.138 0.000 0.995 156 V HN 0.523 nan 8.190 nan 0.000 0.467 157 I N 6.279 126.805 120.570 -0.075 0.000 2.307 157 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 157 I C -0.005 176.126 176.117 0.024 0.000 1.021 157 I CA 0.073 61.365 61.300 -0.013 0.000 1.224 157 I CB 1.121 39.163 38.000 0.070 0.000 1.376 157 I HN 0.553 nan 8.210 nan 0.000 0.470 158 M N 6.338 125.959 119.600 0.036 0.000 2.294 158 M HA 0.666 5.146 4.480 -0.000 0.000 0.335 158 M C -0.749 175.613 176.300 0.103 0.000 1.079 158 M CA -0.486 54.871 55.300 0.096 0.000 0.982 158 M CB 1.527 34.208 32.600 0.136 0.000 1.651 158 M HN 0.623 nan 8.290 nan 0.000 0.437 159 A N 5.557 128.438 122.820 0.102 0.000 2.274 159 A HA 0.581 4.900 4.320 -0.000 0.000 0.309 159 A C -0.684 176.956 177.584 0.093 0.000 1.226 159 A CA -0.674 51.395 52.037 0.054 0.000 0.853 159 A CB 0.637 19.663 19.000 0.044 0.000 1.146 159 A HN 0.942 nan 8.150 nan 0.000 0.518 160 R N 1.612 122.100 120.500 -0.021 0.000 2.514 160 R HA 0.589 4.929 4.340 -0.000 0.000 0.301 160 R C -1.143 175.106 176.300 -0.084 0.000 0.962 160 R CA -0.084 55.922 56.100 -0.156 0.000 0.882 160 R CB 1.516 31.478 30.300 -0.565 0.000 1.143 160 R HN 0.673 nan 8.270 nan 0.000 0.452 161 T N 1.393 115.926 114.554 -0.035 0.000 2.848 161 T HA 0.184 4.534 4.350 -0.000 0.000 0.285 161 T C -0.529 174.154 174.700 -0.028 0.000 0.995 161 T CA -0.563 61.566 62.100 0.048 0.000 0.970 161 T CB 1.272 70.270 68.868 0.217 0.000 0.976 161 T HN 0.604 nan 8.240 nan 0.000 0.441 162 D N 3.130 123.516 120.400 -0.023 0.000 2.463 162 D HA 0.322 4.962 4.640 -0.000 0.000 0.224 162 D C 1.562 177.862 176.300 0.000 0.000 1.174 162 D CA 0.014 53.995 54.000 -0.032 0.000 0.829 162 D CB 0.551 41.322 40.800 -0.049 0.000 0.993 162 D HN 0.661 nan 8.370 nan 0.000 0.497 163 A N 0.588 123.425 122.820 0.028 0.000 1.930 163 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 163 A C 2.333 179.931 177.584 0.025 0.000 1.175 163 A CA 1.624 53.681 52.037 0.034 0.000 0.627 163 A CB -0.396 18.635 19.000 0.051 0.000 0.815 163 A HN 0.267 nan 8.150 nan 0.000 0.443 164 A N 0.258 123.094 122.820 0.027 0.000 1.915 164 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 164 A C 2.546 180.132 177.584 0.004 0.000 1.198 164 A CA 2.898 54.946 52.037 0.018 0.000 0.647 164 A CB -1.310 17.686 19.000 -0.007 0.000 0.825 164 A HN 1.292 nan 8.150 nan 0.000 0.456 165 A N -1.046 121.772 122.820 -0.003 0.000 1.903 165 A HA 0.057 4.377 4.320 -0.000 0.000 0.219 165 A C 2.370 179.956 177.584 0.002 0.000 1.191 165 A CA 2.865 54.901 52.037 -0.002 0.000 0.638 165 A CB -0.791 18.207 19.000 -0.003 0.000 0.823 165 A HN 1.377 nan 8.150 nan 0.000 0.451 166 A N -2.270 120.553 122.820 0.005 0.000 2.167 166 A HA 0.321 4.641 4.320 -0.000 0.000 0.208 166 A C 1.591 179.179 177.584 0.006 0.000 1.198 166 A CA 0.799 52.840 52.037 0.006 0.000 0.863 166 A CB 0.202 19.207 19.000 0.008 0.000 0.904 166 A HN 0.480 nan 8.150 nan 0.000 0.484 167 E N -0.867 119.338 120.200 0.008 0.000 2.511 167 E HA 0.378 4.728 4.350 -0.000 0.000 0.209 167 E C 0.486 177.089 176.600 0.004 0.000 0.986 167 E CA 0.222 56.625 56.400 0.006 0.000 0.974 167 E CB 0.703 30.408 29.700 0.007 0.000 1.030 167 E HN 0.665 nan 8.360 nan 0.000 0.490 168 G N 1.394 110.198 108.800 0.007 0.000 2.716 168 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.686 168 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.686 168 G C 0.372 175.282 174.900 0.018 0.000 1.337 168 G CA -0.197 44.907 45.100 0.007 0.000 0.829 168 G HN 0.247 nan 8.290 nan 0.000 0.599 169 I N 0.144 120.728 120.570 0.024 0.000 2.248 169 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 169 I C 2.156 178.300 176.117 0.045 0.000 1.107 169 I CA 2.408 63.744 61.300 0.060 0.000 1.373 169 I CB -0.021 38.011 38.000 0.053 0.000 1.055 169 I HN 0.631 nan 8.210 nan 0.000 0.418 170 D N 0.955 121.353 120.400 -0.004 0.000 2.097 170 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 170 D C 2.267 178.531 176.300 -0.059 0.000 0.984 170 D CA 1.461 55.433 54.000 -0.047 0.000 0.826 170 D CB -0.276 40.497 40.800 -0.044 0.000 0.973 170 D HN 0.478 nan 8.370 nan 0.000 0.460 171 A N 1.147 123.947 122.820 -0.033 0.000 1.917 171 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 171 A C 2.318 179.875 177.584 -0.046 0.000 1.182 171 A CA 2.576 54.590 52.037 -0.039 0.000 0.633 171 A CB -0.871 18.118 19.000 -0.019 0.000 0.819 171 A HN 0.245 nan 8.150 nan 0.000 0.448 172 A N -0.105 122.722 122.820 0.011 0.000 1.883 172 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 172 A C 2.108 179.699 177.584 0.012 0.000 1.186 172 A CA 1.654 53.742 52.037 0.085 0.000 0.624 172 A CB -0.689 18.451 19.000 0.234 0.000 0.822 172 A HN 0.516 nan 8.150 nan 0.000 0.444 173 I N -0.526 119.941 120.570 -0.172 0.000 2.208 173 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 173 I C 2.491 178.389 176.117 -0.364 0.000 1.097 173 I CA 1.890 62.838 61.300 -0.586 0.000 1.363 173 I CB -0.340 37.317 38.000 -0.572 0.000 1.051 173 I HN 0.559 nan 8.210 nan 0.000 0.413 174 E N 1.296 121.355 120.200 -0.235 0.000 2.031 174 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 174 E C 2.368 178.820 176.600 -0.246 0.000 0.994 174 E CA 1.422 57.705 56.400 -0.195 0.000 0.800 174 E CB -0.018 29.601 29.700 -0.135 0.000 0.752 174 E HN 0.284 nan 8.360 nan 0.000 0.447 175 R N 0.010 120.333 120.500 -0.295 0.000 2.080 175 R HA -0.156 4.184 4.340 -0.000 0.000 0.236 175 R C 2.506 178.276 176.300 -0.883 0.000 1.137 175 R CA 1.365 57.129 56.100 -0.559 0.000 0.943 175 R CB -0.552 29.446 30.300 -0.502 0.000 0.846 175 R HN 0.279 nan 8.270 nan 0.000 0.431 176 A N 0.883 123.382 122.820 -0.536 0.000 1.948 176 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 176 A C 2.094 179.580 177.584 -0.163 0.000 1.177 176 A CA 1.517 53.395 52.037 -0.265 0.000 0.636 176 A CB -0.457 18.561 19.000 0.030 0.000 0.815 176 A HN 0.190 nan 8.150 nan 0.000 0.449 177 I N -0.287 120.165 120.570 -0.197 0.000 2.315 177 I HA -0.193 3.976 4.170 -0.000 0.000 0.248 177 I C 2.799 178.879 176.117 -0.062 0.000 1.117 177 I CA 1.248 62.482 61.300 -0.109 0.000 1.404 177 I CB -0.236 37.691 38.000 -0.121 0.000 1.071 177 I HN 0.308 nan 8.210 nan 0.000 0.419 178 A N -0.546 122.208 122.820 -0.111 0.000 2.015 178 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 178 A C 2.087 179.759 177.584 0.148 0.000 1.163 178 A CA 1.318 53.347 52.037 -0.013 0.000 0.646 178 A CB -0.750 18.227 19.000 -0.038 0.000 0.806 178 A HN 0.394 nan 8.150 nan 0.000 0.448 179 Y N -0.309 120.005 120.300 0.022 0.000 2.220 179 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 179 Y C 2.606 178.528 175.900 0.037 0.000 1.129 179 Y CA 0.548 58.668 58.100 0.033 0.000 1.161 179 Y CB -1.154 37.335 38.460 0.048 0.000 0.997 179 Y HN 0.098 nan 8.280 nan 0.000 0.522 180 V N 0.169 120.196 119.914 0.188 0.000 2.515 180 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 180 V C 2.257 178.403 176.094 0.087 0.000 1.058 180 V CA 1.575 63.946 62.300 0.118 0.000 1.064 180 V CB -0.454 31.419 31.823 0.084 0.000 0.675 180 V HN 0.313 nan 8.190 nan 0.000 0.461 181 E N 0.905 121.151 120.200 0.077 0.000 2.070 181 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 181 E C 2.281 178.922 176.600 0.068 0.000 1.004 181 E CA 1.795 58.230 56.400 0.059 0.000 0.805 181 E CB -0.393 29.336 29.700 0.047 0.000 0.744 181 E HN 0.594 nan 8.360 nan 0.000 0.451 182 A N -0.434 122.442 122.820 0.092 0.000 2.209 182 A HA 0.167 4.487 4.320 -0.000 0.000 0.212 182 A C 1.700 179.324 177.584 0.066 0.000 1.158 182 A CA 1.446 53.529 52.037 0.077 0.000 0.742 182 A CB 0.005 19.057 19.000 0.087 0.000 0.790 182 A HN 0.374 nan 8.150 nan 0.000 0.472 183 G N -2.663 106.182 108.800 0.075 0.000 2.227 183 G HA2 0.220 4.180 3.960 -0.000 0.000 0.168 183 G HA3 0.220 4.180 3.960 -0.000 0.000 0.168 183 G C 0.377 175.322 174.900 0.076 0.000 1.006 183 G CA -0.047 45.094 45.100 0.069 0.000 0.684 183 G HN 1.419 nan 8.290 nan 0.000 0.489 184 A N 0.648 123.520 122.820 0.087 0.000 2.546 184 A HA 0.470 4.790 4.320 -0.000 0.000 0.243 184 A C 1.144 178.785 177.584 0.094 0.000 1.063 184 A CA 1.064 53.155 52.037 0.091 0.000 0.757 184 A CB 0.206 19.277 19.000 0.118 0.000 0.991 184 A HN 0.249 nan 8.150 nan 0.000 0.503 185 D N 1.356 121.807 120.400 0.086 0.000 2.213 185 D HA 0.089 4.729 4.640 -0.000 0.000 0.205 185 D C 0.377 176.734 176.300 0.094 0.000 0.961 185 D CA 1.314 55.364 54.000 0.084 0.000 0.853 185 D CB 0.139 40.986 40.800 0.077 0.000 0.967 185 D HN 0.657 nan 8.370 nan 0.000 0.496 186 M N 0.115 119.780 119.600 0.108 0.000 2.644 186 M HA 0.345 4.825 4.480 -0.000 0.000 0.273 186 M C -1.463 174.924 176.300 0.145 0.000 1.253 186 M CA -0.673 54.698 55.300 0.118 0.000 0.852 186 M CB 3.335 36.007 32.600 0.120 0.000 1.708 186 M HN -0.334 nan 8.290 nan 0.000 0.471 187 I N 1.454 122.118 120.570 0.157 0.000 2.545 187 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 187 I C -1.510 174.718 176.117 0.186 0.000 1.040 187 I CA -0.324 61.099 61.300 0.205 0.000 1.068 187 I CB 2.021 40.187 38.000 0.276 0.000 1.251 187 I HN 0.703 nan 8.210 nan 0.000 0.424 188 F N 8.361 128.299 119.950 -0.020 0.000 2.443 188 F HA 0.454 4.981 4.527 -0.000 0.000 0.369 188 F C -2.371 173.348 175.800 -0.135 0.000 1.090 188 F CA -2.116 55.817 58.000 -0.111 0.000 1.129 188 F CB 1.682 40.556 39.000 -0.212 0.000 1.367 188 F HN 0.183 nan 8.300 nan 0.000 0.465 189 P HA 0.114 nan 4.420 nan 0.000 0.291 189 P C -0.654 176.668 177.300 0.037 0.000 1.340 189 P CA -0.064 62.951 63.100 -0.141 0.000 0.799 189 P CB 1.242 32.458 31.700 -0.808 0.000 0.917 190 E N 3.054 123.267 120.200 0.023 0.000 2.373 190 E HA 0.264 4.614 4.350 -0.000 0.000 0.267 190 E C 0.439 177.035 176.600 -0.007 0.000 1.032 190 E CA 0.149 56.581 56.400 0.053 0.000 0.889 190 E CB 0.532 30.198 29.700 -0.056 0.000 0.984 190 E HN 0.586 nan 8.360 nan 0.000 0.425 191 A N 4.295 127.139 122.820 0.040 0.000 2.018 191 A HA -0.190 4.130 4.320 -0.000 0.000 0.263 191 A C 0.026 177.569 177.584 -0.069 0.000 1.361 191 A CA 0.694 52.736 52.037 0.008 0.000 0.737 191 A CB -1.197 17.806 19.000 0.005 0.000 1.189 191 A HN 0.363 nan 8.150 nan 0.000 0.304 192 M N 0.998 120.520 119.600 -0.130 0.000 2.318 192 M HA 0.316 4.796 4.480 -0.000 0.000 0.347 192 M C 1.092 177.366 176.300 -0.042 0.000 1.175 192 M CA -0.261 54.867 55.300 -0.285 0.000 1.075 192 M CB 1.531 33.545 32.600 -0.976 0.000 1.614 192 M HN 0.498 nan 8.290 nan 0.000 0.456 193 K N 0.286 120.675 120.400 -0.018 0.000 2.242 193 K HA 0.075 4.395 4.320 -0.000 0.000 0.200 193 K C 0.807 177.534 176.600 0.212 0.000 1.050 193 K CA 0.505 56.845 56.287 0.089 0.000 0.981 193 K CB 0.052 32.575 32.500 0.038 0.000 0.795 193 K HN 0.811 nan 8.250 nan 0.000 0.477 194 T N -2.378 112.247 114.554 0.118 0.000 2.916 194 T HA 0.365 4.715 4.350 -0.000 0.000 0.292 194 T C 0.679 175.360 174.700 -0.032 0.000 1.055 194 T CA -0.867 61.306 62.100 0.121 0.000 1.009 194 T CB 1.374 70.270 68.868 0.047 0.000 1.118 194 T HN -0.145 nan 8.240 nan 0.000 0.497 195 L N 1.008 122.155 121.223 -0.126 0.000 2.187 195 L HA -0.033 4.307 4.340 -0.000 0.000 0.213 195 L C 2.468 179.301 176.870 -0.062 0.000 1.100 195 L CA 1.621 56.331 54.840 -0.217 0.000 0.765 195 L CB -0.552 41.388 42.059 -0.199 0.000 0.904 195 L HN 0.823 nan 8.230 nan 0.000 0.437 196 D N -0.623 119.757 120.400 -0.035 0.000 2.123 196 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 196 D C 1.574 177.868 176.300 -0.009 0.000 0.976 196 D CA 0.878 54.870 54.000 -0.013 0.000 0.831 196 D CB 0.150 40.946 40.800 -0.007 0.000 0.974 196 D HN 0.304 nan 8.370 nan 0.000 0.469 197 D N -0.155 120.212 120.400 -0.055 0.000 2.126 197 D HA -0.216 4.424 4.640 -0.000 0.000 0.190 197 D C 2.023 178.283 176.300 -0.066 0.000 1.001 197 D CA 1.071 55.012 54.000 -0.098 0.000 0.841 197 D CB -0.555 40.101 40.800 -0.240 0.000 0.949 197 D HN 0.372 nan 8.370 nan 0.000 0.446 198 Y N 0.757 121.027 120.300 -0.050 0.000 2.145 198 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 198 Y C 2.579 178.483 175.900 0.006 0.000 1.145 198 Y CA 1.250 59.316 58.100 -0.056 0.000 1.148 198 Y CB -0.529 37.830 38.460 -0.168 0.000 0.981 198 Y HN -0.096 nan 8.280 nan 0.000 0.507 199 R N 0.907 121.483 120.500 0.127 0.000 2.094 199 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 199 R C 2.133 178.477 176.300 0.073 0.000 1.137 199 R CA 2.053 58.194 56.100 0.069 0.000 0.943 199 R CB -0.400 29.915 30.300 0.026 0.000 0.850 199 R HN 0.235 nan 8.270 nan 0.000 0.433 200 R N -1.203 119.340 120.500 0.072 0.000 2.075 200 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 200 R C 2.312 178.645 176.300 0.055 0.000 1.126 200 R CA 1.585 57.710 56.100 0.043 0.000 0.963 200 R CB -0.498 29.818 30.300 0.027 0.000 0.858 200 R HN 0.221 nan 8.270 nan 0.000 0.435 201 F N 1.881 121.823 119.950 -0.014 0.000 2.075 201 F HA -0.232 4.294 4.527 -0.000 0.000 0.297 201 F C 2.550 178.356 175.800 0.010 0.000 1.113 201 F CA 1.544 59.541 58.000 -0.005 0.000 1.218 201 F CB 0.009 39.011 39.000 0.004 0.000 0.984 201 F HN -0.194 nan 8.300 nan 0.000 0.472 202 K N 0.687 121.236 120.400 0.248 0.000 2.063 202 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 202 K C 2.046 178.681 176.600 0.059 0.000 1.048 202 K CA 1.984 58.357 56.287 0.143 0.000 0.928 202 K CB -0.450 32.110 32.500 0.099 0.000 0.713 202 K HN 0.440 nan 8.250 nan 0.000 0.442 203 E N -0.351 119.868 120.200 0.032 0.000 2.106 203 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 203 E C 1.688 178.267 176.600 -0.034 0.000 0.984 203 E CA 1.179 57.577 56.400 -0.003 0.000 0.806 203 E CB -0.060 29.636 29.700 -0.007 0.000 0.750 203 E HN 0.289 nan 8.360 nan 0.000 0.458 204 A N 0.488 123.262 122.820 -0.076 0.000 1.898 204 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 204 A C 2.367 179.879 177.584 -0.119 0.000 1.183 204 A CA 1.397 53.356 52.037 -0.129 0.000 0.622 204 A CB -0.573 18.293 19.000 -0.223 0.000 0.824 204 A HN 0.332 nan 8.150 nan 0.000 0.444 205 V N -4.248 115.602 119.914 -0.107 0.000 3.052 205 V HA 0.058 4.178 4.120 -0.000 0.000 0.254 205 V C 0.974 177.070 176.094 0.004 0.000 1.100 205 V CA 1.206 63.474 62.300 -0.052 0.000 1.112 205 V CB -0.566 31.259 31.823 0.003 0.000 0.738 205 V HN 0.527 nan 8.190 nan 0.000 0.469 206 K N -0.280 120.128 120.400 0.013 0.000 3.529 206 K HA -0.170 4.150 4.320 -0.000 0.000 0.313 206 K C 0.384 177.003 176.600 0.031 0.000 1.316 206 K CA 1.237 57.534 56.287 0.016 0.000 0.988 206 K CB -2.844 29.659 32.500 0.004 0.000 1.252 206 K HN 0.942 nan 8.250 nan 0.000 0.438 207 V N -2.478 117.467 119.914 0.052 0.000 3.096 207 V HA 0.647 4.767 4.120 -0.000 0.000 0.319 207 V C -2.406 173.725 176.094 0.061 0.000 1.103 207 V CA -2.553 59.782 62.300 0.058 0.000 1.016 207 V CB 1.479 33.347 31.823 0.075 0.000 1.090 207 V HN -0.222 nan 8.190 nan 0.000 0.449 208 P HA 0.265 nan 4.420 nan 0.000 0.266 208 P C -0.857 176.471 177.300 0.047 0.000 1.193 208 P CA 0.262 63.380 63.100 0.031 0.000 0.770 208 P CB 0.232 31.942 31.700 0.018 0.000 0.836 209 I N 2.734 123.312 120.570 0.013 0.000 2.647 209 I HA 0.405 4.575 4.170 -0.000 0.000 0.295 209 I C -0.401 175.656 176.117 -0.100 0.000 1.078 209 I CA -0.761 60.543 61.300 0.007 0.000 1.048 209 I CB 1.849 39.883 38.000 0.057 0.000 1.239 209 I HN 0.274 nan 8.210 nan 0.000 0.421 210 L N 5.625 126.752 121.223 -0.159 0.000 2.346 210 L HA 0.841 5.181 4.340 -0.000 0.000 0.276 210 L C -0.503 176.103 176.870 -0.440 0.000 1.006 210 L CA -0.368 54.267 54.840 -0.342 0.000 0.817 210 L CB 1.725 43.508 42.059 -0.459 0.000 1.272 210 L HN 0.702 nan 8.230 nan 0.000 0.421 211 A N 3.291 125.804 122.820 -0.511 0.000 2.287 211 A HA 0.422 4.742 4.320 -0.000 0.000 0.317 211 A C -0.808 176.506 177.584 -0.450 0.000 1.220 211 A CA -0.603 51.128 52.037 -0.511 0.000 0.835 211 A CB 0.566 19.096 19.000 -0.783 0.000 1.180 211 A HN 0.721 nan 8.150 nan 0.000 0.500 212 N N 2.824 121.338 118.700 -0.310 0.000 2.439 212 N HA 0.251 4.990 4.740 -0.000 0.000 0.243 212 N C -0.827 174.594 175.510 -0.149 0.000 1.088 212 N CA -0.092 52.800 53.050 -0.263 0.000 0.940 212 N CB -0.023 38.438 38.487 -0.042 0.000 1.180 212 N HN 0.570 nan 8.380 nan 0.000 0.505 213 L N 2.898 123.954 121.223 -0.279 0.000 2.395 213 L HA 0.178 4.518 4.340 -0.000 0.000 0.268 213 L C 0.722 177.495 176.870 -0.162 0.000 1.223 213 L CA -0.184 54.502 54.840 -0.255 0.000 1.093 213 L CB -0.092 41.665 42.059 -0.502 0.000 1.349 213 L HN 0.448 nan 8.230 nan 0.000 0.427 214 T N 2.165 116.669 114.554 -0.083 0.000 2.824 214 T HA 0.274 4.624 4.350 -0.000 0.000 0.280 214 T C -0.017 174.644 174.700 -0.065 0.000 0.995 214 T CA -0.819 61.258 62.100 -0.038 0.000 1.009 214 T CB 0.768 69.652 68.868 0.027 0.000 0.955 214 T HN 0.494 nan 8.240 nan 0.000 0.452 215 E N 3.630 123.782 120.200 -0.081 0.000 2.349 215 E HA 0.191 4.541 4.350 -0.000 0.000 0.265 215 E C -0.124 176.425 176.600 -0.085 0.000 1.064 215 E CA -0.559 55.705 56.400 -0.226 0.000 0.886 215 E CB 0.326 29.791 29.700 -0.392 0.000 1.036 215 E HN 0.777 nan 8.360 nan 0.000 0.413 216 F N -0.940 118.992 119.950 -0.030 0.000 2.914 216 F HA -0.216 4.311 4.527 -0.000 0.000 0.304 216 F C 1.000 176.791 175.800 -0.015 0.000 0.712 216 F CA 1.152 59.140 58.000 -0.020 0.000 1.211 216 F CB -1.775 37.218 39.000 -0.012 0.000 1.515 216 F HN 0.693 nan 8.300 nan 0.000 0.350 217 G N -0.717 108.132 108.800 0.081 0.000 2.695 217 G HA2 0.488 4.448 3.960 -0.000 0.000 0.213 217 G HA3 0.488 4.448 3.960 -0.000 0.000 0.213 217 G C 0.914 175.827 174.900 0.021 0.000 1.406 217 G CA 0.339 45.472 45.100 0.056 0.000 1.049 217 G HN 0.147 nan 8.290 nan 0.000 0.573 218 S N -0.670 115.037 115.700 0.010 0.000 2.460 218 S HA 0.085 4.555 4.470 -0.000 0.000 0.226 218 S C 1.102 175.682 174.600 -0.032 0.000 1.057 218 S CA 0.363 58.560 58.200 -0.005 0.000 0.948 218 S CB -0.125 63.079 63.200 0.007 0.000 0.822 218 S HN 0.595 nan 8.310 nan 0.000 0.512 219 T N 4.990 119.531 114.554 -0.022 0.000 2.800 219 T HA 0.100 4.450 4.350 -0.000 0.000 0.283 219 T C -2.415 172.157 174.700 -0.214 0.000 0.999 219 T CA -0.521 61.548 62.100 -0.052 0.000 1.176 219 T CB -0.191 68.692 68.868 0.027 0.000 0.973 219 T HN 0.129 nan 8.240 nan 0.000 0.519 220 P HA 0.120 nan 4.420 nan 0.000 0.268 220 P C -0.168 176.688 177.300 -0.740 0.000 1.208 220 P CA -0.385 62.355 63.100 -0.600 0.000 0.777 220 P CB 0.376 31.601 31.700 -0.792 0.000 0.875 221 L N 2.535 123.477 121.223 -0.468 0.000 2.399 221 L HA 0.246 4.586 4.340 -0.000 0.000 0.257 221 L C 0.201 176.928 176.870 -0.238 0.000 1.236 221 L CA -0.335 54.323 54.840 -0.304 0.000 1.144 221 L CB -1.224 40.728 42.059 -0.178 0.000 1.379 221 L HN 0.286 nan 8.230 nan 0.000 0.414 222 F N 0.532 120.447 119.950 -0.058 0.000 2.595 222 F HA 0.043 4.570 4.527 -0.000 0.000 0.359 222 F C 1.661 177.432 175.800 -0.047 0.000 1.147 222 F CA -0.239 57.729 58.000 -0.054 0.000 1.341 222 F CB 0.470 39.425 39.000 -0.076 0.000 1.104 222 F HN 0.375 nan 8.300 nan 0.000 0.603 223 T N 0.684 115.342 114.554 0.174 0.000 2.849 223 T HA 0.252 4.602 4.350 -0.000 0.000 0.284 223 T C 1.235 175.980 174.700 0.075 0.000 1.004 223 T CA -0.928 61.234 62.100 0.103 0.000 1.021 223 T CB 1.006 69.918 68.868 0.074 0.000 1.013 223 T HN 0.620 nan 8.240 nan 0.000 0.527 224 L N 0.443 121.709 121.223 0.072 0.000 2.013 224 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 224 L C 2.355 179.228 176.870 0.005 0.000 1.073 224 L CA 1.872 56.738 54.840 0.044 0.000 0.753 224 L CB -0.575 41.517 42.059 0.055 0.000 0.890 224 L HN 0.746 nan 8.230 nan 0.000 0.432 225 D N -0.371 120.036 120.400 0.011 0.000 2.097 225 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 225 D C 2.027 178.317 176.300 -0.016 0.000 0.984 225 D CA 1.043 55.041 54.000 -0.004 0.000 0.826 225 D CB -0.192 40.611 40.800 0.004 0.000 0.973 225 D HN 0.371 nan 8.370 nan 0.000 0.460 226 E N 0.407 120.607 120.200 -0.000 0.000 2.086 226 E HA -0.176 4.174 4.350 -0.000 0.000 0.200 226 E C 2.361 178.900 176.600 -0.101 0.000 1.012 226 E CA 0.760 57.147 56.400 -0.021 0.000 0.812 226 E CB -0.193 29.538 29.700 0.052 0.000 0.743 226 E HN 0.257 nan 8.360 nan 0.000 0.453 227 L N 0.729 121.882 121.223 -0.117 0.000 2.056 227 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 227 L C 2.618 179.401 176.870 -0.144 0.000 1.078 227 L CA 1.153 55.875 54.840 -0.197 0.000 0.749 227 L CB -0.365 41.565 42.059 -0.216 0.000 0.901 227 L HN 0.051 nan 8.230 nan 0.000 0.433 228 K N 0.389 120.735 120.400 -0.090 0.000 2.063 228 K HA -0.170 4.149 4.320 -0.000 0.000 0.208 228 K C 2.045 178.608 176.600 -0.062 0.000 1.048 228 K CA 1.538 57.785 56.287 -0.068 0.000 0.928 228 K CB -0.366 32.108 32.500 -0.044 0.000 0.713 228 K HN 0.340 nan 8.250 nan 0.000 0.442 229 G N -0.170 108.595 108.800 -0.058 0.000 2.448 229 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 229 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 229 G C 1.323 176.190 174.900 -0.056 0.000 1.127 229 G CA 0.758 45.829 45.100 -0.048 0.000 0.766 229 G HN 0.418 nan 8.290 nan 0.000 0.552 230 A N -0.372 122.397 122.820 -0.084 0.000 2.251 230 A HA 0.319 4.638 4.320 -0.000 0.000 0.209 230 A C 1.148 178.697 177.584 -0.058 0.000 1.187 230 A CA 0.739 52.730 52.037 -0.078 0.000 0.823 230 A CB -0.485 18.438 19.000 -0.128 0.000 0.846 230 A HN 0.415 nan 8.150 nan 0.000 0.486 231 N N -2.046 116.615 118.700 -0.064 0.000 2.782 231 N HA -0.141 4.599 4.740 -0.000 0.000 0.251 231 N C -0.422 175.050 175.510 -0.064 0.000 1.101 231 N CA 0.502 53.522 53.050 -0.050 0.000 0.764 231 N CB -1.296 37.178 38.487 -0.022 0.000 1.122 231 N HN 0.204 nan 8.380 nan 0.000 0.561 232 V N 0.699 120.539 119.914 -0.122 0.000 2.655 232 V HA -0.023 4.097 4.120 -0.000 0.000 0.300 232 V C 0.997 177.008 176.094 -0.139 0.000 1.044 232 V CA 0.774 62.971 62.300 -0.172 0.000 1.095 232 V CB 1.287 32.906 31.823 -0.341 0.000 0.952 232 V HN 0.223 nan 8.190 nan 0.000 0.485 233 D N 3.294 123.620 120.400 -0.123 0.000 2.301 233 D HA 0.244 4.884 4.640 -0.000 0.000 0.206 233 D C 0.063 176.286 176.300 -0.129 0.000 0.979 233 D CA 0.671 54.607 54.000 -0.106 0.000 0.874 233 D CB 0.374 41.126 40.800 -0.081 0.000 0.968 233 D HN 0.447 nan 8.370 nan 0.000 0.510 234 I N 0.642 121.113 120.570 -0.164 0.000 2.534 234 I HA 0.470 4.640 4.170 -0.000 0.000 0.288 234 I C -1.142 174.832 176.117 -0.239 0.000 1.077 234 I CA -1.119 60.080 61.300 -0.170 0.000 1.051 234 I CB 2.214 40.125 38.000 -0.149 0.000 1.234 234 I HN -0.160 nan 8.210 nan 0.000 0.425 235 A N 6.907 129.616 122.820 -0.186 0.000 2.249 235 A HA 0.724 5.043 4.320 -0.000 0.000 0.314 235 A C -1.076 176.308 177.584 -0.334 0.000 1.290 235 A CA -0.378 51.485 52.037 -0.291 0.000 0.893 235 A CB 0.799 19.695 19.000 -0.173 0.000 1.165 235 A HN 0.610 nan 8.150 nan 0.000 0.530 236 L N 3.564 124.473 121.223 -0.524 0.000 2.294 236 L HA 0.576 4.916 4.340 -0.000 0.000 0.283 236 L C -1.572 175.011 176.870 -0.478 0.000 1.015 236 L CA -0.250 54.331 54.840 -0.432 0.000 0.831 236 L CB 0.574 42.321 42.059 -0.520 0.000 1.217 236 L HN 0.591 nan 8.230 nan 0.000 0.420 237 Y N 4.449 124.650 120.300 -0.165 0.000 2.880 237 Y HA 0.208 4.758 4.550 -0.000 0.000 0.329 237 Y C 1.459 177.319 175.900 -0.067 0.000 1.156 237 Y CA -0.790 57.241 58.100 -0.115 0.000 1.348 237 Y CB 0.259 38.647 38.460 -0.120 0.000 1.280 237 Y HN 0.783 nan 8.280 nan 0.000 0.516 238 C N -2.624 116.718 119.300 0.070 0.000 2.485 238 C HA 0.045 4.505 4.460 -0.000 0.000 0.277 238 C C 1.539 176.674 174.990 0.241 0.000 1.376 238 C CA 0.376 59.528 59.018 0.224 0.000 1.759 238 C CB -0.999 26.895 27.740 0.257 0.000 1.970 238 C HN 0.809 nan 8.230 nan 0.000 0.509 239 C N 0.313 119.650 119.300 0.061 0.000 3.919 239 C HA 0.400 4.860 4.460 -0.000 0.000 0.422 239 C C 2.850 177.612 174.990 -0.380 0.000 1.533 239 C CA 0.184 59.069 59.018 -0.223 0.000 2.014 239 C CB -0.913 26.670 27.740 -0.262 0.000 2.967 239 C HN 0.688 nan 8.230 nan 0.000 0.692 240 G N 2.026 110.746 108.800 -0.134 0.000 2.553 240 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 240 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 240 G C 1.871 176.709 174.900 -0.104 0.000 1.195 240 G CA 1.751 46.792 45.100 -0.098 0.000 0.779 240 G HN 0.613 nan 8.290 nan 0.000 0.577 241 A N 0.896 123.683 122.820 -0.055 0.000 1.893 241 A HA -0.260 4.059 4.320 -0.000 0.000 0.222 241 A C 2.322 179.928 177.584 0.037 0.000 1.309 241 A CA 2.761 54.795 52.037 -0.005 0.000 0.681 241 A CB -1.238 17.780 19.000 0.031 0.000 0.842 241 A HN 1.069 nan 8.150 nan 0.000 0.468 242 Y N -1.230 119.097 120.300 0.044 0.000 2.314 242 Y HA 0.019 4.569 4.550 -0.000 0.000 0.293 242 Y C 2.262 178.197 175.900 0.059 0.000 1.129 242 Y CA 0.853 58.980 58.100 0.046 0.000 1.201 242 Y CB -0.321 38.168 38.460 0.048 0.000 0.999 242 Y HN 0.177 nan 8.280 nan 0.000 0.541 243 R N 1.353 121.740 120.500 -0.188 0.000 2.083 243 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 243 R C 2.633 178.962 176.300 0.048 0.000 1.137 243 R CA 1.400 57.477 56.100 -0.038 0.000 0.951 243 R CB -0.939 29.326 30.300 -0.059 0.000 0.851 243 R HN 0.547 nan 8.270 nan 0.000 0.434 244 A N 2.586 125.422 122.820 0.026 0.000 1.883 244 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 244 A C 2.385 179.999 177.584 0.050 0.000 1.186 244 A CA 2.017 54.077 52.037 0.038 0.000 0.624 244 A CB -0.613 18.398 19.000 0.018 0.000 0.822 244 A HN 0.440 nan 8.150 nan 0.000 0.444 245 M N -1.123 118.515 119.600 0.064 0.000 2.229 245 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 245 M C 1.498 177.841 176.300 0.073 0.000 1.063 245 M CA 2.233 57.570 55.300 0.061 0.000 1.114 245 M CB -1.034 31.603 32.600 0.061 0.000 1.387 245 M HN 0.388 nan 8.290 nan 0.000 0.420 246 N N 1.425 120.193 118.700 0.113 0.000 2.166 246 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 246 N C 1.864 177.428 175.510 0.090 0.000 1.019 246 N CA 1.645 54.765 53.050 0.117 0.000 0.856 246 N CB -0.174 38.410 38.487 0.162 0.000 0.993 246 N HN 0.477 nan 8.380 nan 0.000 0.426 247 K N 1.237 121.684 120.400 0.078 0.000 2.025 247 K HA -0.027 4.293 4.320 -0.000 0.000 0.207 247 K C 2.069 178.702 176.600 0.054 0.000 1.049 247 K CA 1.183 57.509 56.287 0.066 0.000 0.933 247 K CB -0.133 32.405 32.500 0.063 0.000 0.714 247 K HN 0.100 nan 8.250 nan 0.000 0.438 248 A N 1.038 123.883 122.820 0.042 0.000 1.948 248 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 248 A C 2.345 179.934 177.584 0.008 0.000 1.177 248 A CA 2.131 54.184 52.037 0.027 0.000 0.636 248 A CB -0.917 18.091 19.000 0.013 0.000 0.815 248 A HN 0.546 nan 8.150 nan 0.000 0.449 249 A N -0.809 121.999 122.820 -0.019 0.000 1.874 249 A HA 0.109 4.429 4.320 -0.000 0.000 0.214 249 A C 2.087 179.600 177.584 -0.119 0.000 1.189 249 A CA 1.497 53.455 52.037 -0.133 0.000 0.615 249 A CB -0.623 18.322 19.000 -0.092 0.000 0.830 249 A HN 0.683 nan 8.150 nan 0.000 0.443 250 L N 1.081 122.346 121.223 0.071 0.000 2.013 250 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 250 L C 2.024 178.967 176.870 0.123 0.000 1.073 250 L CA 2.771 57.714 54.840 0.172 0.000 0.753 250 L CB -1.111 41.032 42.059 0.141 0.000 0.890 250 L HN 0.543 nan 8.230 nan 0.000 0.432 251 N N -0.791 117.955 118.700 0.077 0.000 2.061 251 N HA -0.326 4.414 4.740 -0.000 0.000 0.193 251 N C 1.923 177.467 175.510 0.058 0.000 1.030 251 N CA 2.130 55.218 53.050 0.063 0.000 0.856 251 N CB -0.624 37.897 38.487 0.056 0.000 1.023 251 N HN 0.483 nan 8.380 nan 0.000 0.424 252 F N -0.039 119.847 119.950 -0.106 0.000 2.095 252 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 252 F C 1.635 177.394 175.800 -0.068 0.000 1.104 252 F CA 1.519 59.435 58.000 -0.139 0.000 1.232 252 F CB -0.620 38.222 39.000 -0.263 0.000 0.987 252 F HN 0.066 nan 8.300 nan 0.000 0.475 253 Y N 1.166 121.522 120.300 0.093 0.000 2.181 253 Y HA -0.179 4.370 4.550 -0.000 0.000 0.288 253 Y C 2.506 178.341 175.900 -0.108 0.000 1.146 253 Y CA 1.608 59.690 58.100 -0.029 0.000 1.164 253 Y CB -1.258 37.261 38.460 0.099 0.000 0.982 253 Y HN 0.235 nan 8.280 nan 0.000 0.515 254 E N -0.584 119.676 120.200 0.099 0.000 2.051 254 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 254 E C 2.204 178.784 176.600 -0.033 0.000 0.991 254 E CA 2.029 58.450 56.400 0.035 0.000 0.799 254 E CB -0.362 29.365 29.700 0.045 0.000 0.748 254 E HN 0.588 nan 8.360 nan 0.000 0.449 255 T N -0.801 113.707 114.554 -0.077 0.000 2.833 255 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 255 T C 2.067 176.676 174.700 -0.151 0.000 1.054 255 T CA 0.915 62.954 62.100 -0.102 0.000 1.135 255 T CB -0.399 68.409 68.868 -0.100 0.000 0.869 255 T HN -0.056 nan 8.240 nan 0.000 0.466 256 V N 1.150 120.913 119.914 -0.250 0.000 2.488 256 V HA 0.064 4.184 4.120 -0.000 0.000 0.246 256 V C 2.925 178.948 176.094 -0.117 0.000 1.046 256 V CA 1.509 63.658 62.300 -0.251 0.000 1.053 256 V CB -0.558 31.009 31.823 -0.427 0.000 0.679 256 V HN 0.330 nan 8.190 nan 0.000 0.458 257 R N -0.062 120.392 120.500 -0.076 0.000 2.119 257 R HA 0.024 4.364 4.340 -0.000 0.000 0.222 257 R C 2.336 178.616 176.300 -0.032 0.000 1.088 257 R CA 1.237 57.314 56.100 -0.037 0.000 0.984 257 R CB -0.221 30.069 30.300 -0.016 0.000 0.884 257 R HN 0.391 nan 8.270 nan 0.000 0.447 258 R N -0.434 120.045 120.500 -0.035 0.000 2.062 258 R HA -0.005 4.334 4.340 -0.000 0.000 0.226 258 R C 0.843 177.126 176.300 -0.027 0.000 1.125 258 R CA 1.532 57.617 56.100 -0.025 0.000 0.966 258 R CB 0.014 30.302 30.300 -0.021 0.000 0.861 258 R HN 0.190 nan 8.270 nan 0.000 0.433 259 D N -1.201 119.176 120.400 -0.039 0.000 2.354 259 D HA 0.087 4.727 4.640 -0.000 0.000 0.209 259 D C 0.959 177.240 176.300 -0.030 0.000 1.015 259 D CA 0.812 54.793 54.000 -0.033 0.000 0.867 259 D CB 0.520 41.298 40.800 -0.037 0.000 0.933 259 D HN 0.419 nan 8.370 nan 0.000 0.520 260 G N 0.573 109.351 108.800 -0.036 0.000 2.168 260 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 260 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 260 G C 0.473 175.357 174.900 -0.028 0.000 0.997 260 G CA 0.925 46.009 45.100 -0.028 0.000 0.708 260 G HN 0.570 nan 8.290 nan 0.000 0.520 261 T N -1.553 112.975 114.554 -0.043 0.000 2.893 261 T HA 0.467 4.817 4.350 -0.000 0.000 0.337 261 T C 0.606 175.267 174.700 -0.066 0.000 1.587 261 T CA 0.566 62.645 62.100 -0.035 0.000 1.066 261 T CB 1.261 70.120 68.868 -0.014 0.000 1.414 261 T HN 0.538 nan 8.240 nan 0.000 0.488 262 Q N 2.931 122.701 119.800 -0.050 0.000 2.360 262 Q HA 0.112 4.452 4.340 -0.000 0.000 0.202 262 Q C 1.504 177.508 176.000 0.006 0.000 0.915 262 Q CA 0.368 56.131 55.803 -0.068 0.000 0.943 262 Q CB -0.135 28.610 28.738 0.013 0.000 1.064 262 Q HN 0.762 nan 8.270 nan 0.000 0.511 263 K N 1.708 122.113 120.400 0.007 0.000 2.052 263 K HA -0.234 4.086 4.320 -0.000 0.000 0.215 263 K C 1.967 178.579 176.600 0.021 0.000 1.053 263 K CA 2.371 58.669 56.287 0.019 0.000 0.934 263 K CB -0.566 31.939 32.500 0.009 0.000 0.717 263 K HN 0.244 nan 8.250 nan 0.000 0.450 264 A N 0.125 122.949 122.820 0.006 0.000 2.024 264 A HA -0.042 4.278 4.320 -0.000 0.000 0.220 264 A C 2.195 179.794 177.584 0.025 0.000 1.164 264 A CA 1.876 53.918 52.037 0.009 0.000 0.643 264 A CB -0.705 18.292 19.000 -0.004 0.000 0.806 264 A HN 0.563 nan 8.150 nan 0.000 0.451 265 A N -0.564 122.281 122.820 0.042 0.000 2.267 265 A HA 0.316 4.636 4.320 -0.000 0.000 0.213 265 A C 2.015 179.659 177.584 0.100 0.000 1.192 265 A CA 0.852 52.938 52.037 0.082 0.000 0.851 265 A CB -0.696 18.381 19.000 0.129 0.000 0.881 265 A HN 1.095 nan 8.150 nan 0.000 0.494 266 V N -0.855 119.109 119.914 0.083 0.000 2.490 266 V HA -0.072 4.048 4.120 -0.000 0.000 0.250 266 V C -0.597 175.527 176.094 0.051 0.000 1.061 266 V CA 2.177 64.520 62.300 0.073 0.000 1.064 266 V CB -1.607 30.252 31.823 0.059 0.000 0.670 266 V HN 0.367 nan 8.190 nan 0.000 0.461 267 P HA -0.038 nan 4.420 nan 0.000 0.231 267 P C 1.541 178.863 177.300 0.036 0.000 1.158 267 P CA 1.858 64.978 63.100 0.034 0.000 0.763 267 P CB -0.481 31.236 31.700 0.028 0.000 0.805 268 T N -5.800 108.781 114.554 0.045 0.000 3.081 268 T HA 0.227 4.577 4.350 -0.000 0.000 0.250 268 T C 0.681 175.400 174.700 0.032 0.000 1.100 268 T CA 0.063 62.187 62.100 0.041 0.000 1.038 268 T CB -0.466 68.432 68.868 0.050 0.000 0.962 268 T HN -0.041 nan 8.240 nan 0.000 0.516 269 M N 2.364 121.984 119.600 0.033 0.000 2.233 269 M HA 0.323 4.803 4.480 -0.000 0.000 0.355 269 M C 0.085 176.405 176.300 0.034 0.000 1.191 269 M CA -0.662 54.650 55.300 0.021 0.000 1.101 269 M CB 1.756 34.366 32.600 0.017 0.000 1.592 269 M HN 0.196 nan 8.290 nan 0.000 0.461 270 Q N 2.538 122.365 119.800 0.045 0.000 2.332 270 Q HA 0.180 4.520 4.340 -0.000 0.000 0.263 270 Q C -0.363 175.681 176.000 0.073 0.000 0.979 270 Q CA -0.490 55.359 55.803 0.078 0.000 0.885 270 Q CB 0.897 29.705 28.738 0.116 0.000 1.218 270 Q HN 0.776 nan 8.270 nan 0.000 0.405 271 T N 1.288 115.884 114.554 0.070 0.000 2.748 271 T HA 0.134 4.484 4.350 -0.000 0.000 0.304 271 T C 0.995 175.715 174.700 0.032 0.000 1.041 271 T CA -0.347 61.774 62.100 0.034 0.000 1.033 271 T CB 0.863 69.738 68.868 0.012 0.000 0.995 271 T HN 0.807 nan 8.240 nan 0.000 0.536 272 R N 0.494 120.969 120.500 -0.042 0.000 2.082 272 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 272 R C 2.888 179.081 176.300 -0.178 0.000 1.136 272 R CA 1.561 57.582 56.100 -0.132 0.000 0.935 272 R CB -1.087 29.037 30.300 -0.294 0.000 0.842 272 R HN 0.857 nan 8.270 nan 0.000 0.430 273 A N 0.557 123.257 122.820 -0.200 0.000 1.948 273 A HA -0.301 4.018 4.320 -0.000 0.000 0.220 273 A C 2.038 179.642 177.584 0.034 0.000 1.177 273 A CA 1.859 53.813 52.037 -0.140 0.000 0.636 273 A CB -0.568 18.367 19.000 -0.109 0.000 0.815 273 A HN 0.475 nan 8.150 nan 0.000 0.449 274 Q N -0.903 118.953 119.800 0.094 0.000 2.172 274 Q HA 0.012 4.352 4.340 -0.000 0.000 0.200 274 Q C 1.959 178.176 176.000 0.361 0.000 0.964 274 Q CA 0.958 56.884 55.803 0.205 0.000 0.855 274 Q CB -0.154 28.719 28.738 0.224 0.000 0.918 274 Q HN 0.711 nan 8.270 nan 0.000 0.444 275 L N -0.597 120.819 121.223 0.321 0.000 1.973 275 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 275 L C 1.842 178.951 176.870 0.398 0.000 1.073 275 L CA 1.290 56.340 54.840 0.349 0.000 0.746 275 L CB -0.407 41.813 42.059 0.269 0.000 0.891 275 L HN 0.324 nan 8.230 nan 0.000 0.433 276 Y N 0.451 120.833 120.300 0.136 0.000 2.173 276 Y HA -0.375 4.175 4.550 -0.000 0.000 0.282 276 Y C 2.607 178.650 175.900 0.239 0.000 1.192 276 Y CA 1.766 59.995 58.100 0.214 0.000 1.176 276 Y CB -0.765 37.662 38.460 -0.055 0.000 0.969 276 Y HN 0.400 nan 8.280 nan 0.000 0.519 277 D N -1.325 119.260 120.400 0.309 0.000 2.085 277 D HA -0.196 4.444 4.640 -0.000 0.000 0.199 277 D C 1.978 178.346 176.300 0.114 0.000 0.981 277 D CA 1.257 55.345 54.000 0.146 0.000 0.834 277 D CB -0.239 40.558 40.800 -0.004 0.000 0.992 277 D HN 0.317 nan 8.370 nan 0.000 0.457 278 Y N 0.487 120.931 120.300 0.241 0.000 2.207 278 Y HA -0.172 4.378 4.550 -0.000 0.000 0.287 278 Y C 2.245 178.303 175.900 0.263 0.000 1.156 278 Y CA 0.620 58.886 58.100 0.276 0.000 1.182 278 Y CB -0.336 38.379 38.460 0.424 0.000 0.979 278 Y HN 0.048 nan 8.280 nan 0.000 0.521 279 L N -0.787 120.645 121.223 0.349 0.000 2.291 279 L HA 0.118 4.458 4.340 -0.000 0.000 0.214 279 L C 1.798 178.740 176.870 0.119 0.000 1.120 279 L CA 1.704 56.633 54.840 0.148 0.000 0.799 279 L CB -0.708 41.340 42.059 -0.017 0.000 0.925 279 L HN 0.373 nan 8.230 nan 0.000 0.446 280 G N -2.799 106.117 108.800 0.193 0.000 2.132 280 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.228 280 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.228 280 G C 0.765 175.823 174.900 0.262 0.000 1.000 280 G CA 0.302 45.535 45.100 0.222 0.000 0.693 280 G HN 0.328 nan 8.290 nan 0.000 0.515 281 Y N -1.218 119.140 120.300 0.098 0.000 2.215 281 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 281 Y C 2.499 178.531 175.900 0.219 0.000 1.207 281 Y CA 2.742 60.873 58.100 0.052 0.000 1.196 281 Y CB -0.315 38.130 38.460 -0.025 0.000 0.969 281 Y HN 0.591 nan 8.280 nan 0.000 0.528 282 Y N -1.272 119.187 120.300 0.265 0.000 2.177 282 Y HA -0.103 4.447 4.550 -0.000 0.000 0.291 282 Y C 2.534 178.528 175.900 0.157 0.000 1.117 282 Y CA 0.819 59.034 58.100 0.191 0.000 1.114 282 Y CB -0.656 37.888 38.460 0.140 0.000 1.017 282 Y HN 0.018 nan 8.280 nan 0.000 0.505 283 A N 0.156 123.067 122.820 0.152 0.000 1.984 283 A HA -0.358 3.962 4.320 -0.000 0.000 0.224 283 A C 1.892 179.416 177.584 -0.100 0.000 1.256 283 A CA 2.575 54.615 52.037 0.005 0.000 0.679 283 A CB -1.667 17.346 19.000 0.021 0.000 0.829 283 A HN 0.707 nan 8.150 nan 0.000 0.483 284 Y N -1.094 119.148 120.300 -0.096 0.000 2.114 284 Y HA -0.139 4.411 4.550 -0.000 0.000 0.284 284 Y C 2.498 178.311 175.900 -0.145 0.000 1.143 284 Y CA 1.823 59.857 58.100 -0.109 0.000 1.135 284 Y CB -0.617 37.773 38.460 -0.117 0.000 0.980 284 Y HN 0.414 nan 8.280 nan 0.000 0.499 285 E N 0.390 120.567 120.200 -0.039 0.000 2.273 285 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 285 E C 1.547 177.956 176.600 -0.319 0.000 1.002 285 E CA 1.678 57.953 56.400 -0.209 0.000 0.828 285 E CB -0.096 29.351 29.700 -0.422 0.000 0.747 285 E HN 0.552 nan 8.360 nan 0.000 0.491 286 E N -1.207 118.775 120.200 -0.364 0.000 2.307 286 E HA -0.032 4.317 4.350 -0.000 0.000 0.195 286 E C 1.654 178.147 176.600 -0.178 0.000 0.975 286 E CA 0.187 56.417 56.400 -0.282 0.000 0.878 286 E CB 0.149 29.683 29.700 -0.276 0.000 0.845 286 E HN -0.017 nan 8.360 nan 0.000 0.488 287 K N 1.745 122.042 120.400 -0.170 0.000 1.987 287 K HA -0.177 4.143 4.320 -0.000 0.000 0.216 287 K C 1.905 178.407 176.600 -0.163 0.000 1.051 287 K CA 1.214 57.401 56.287 -0.168 0.000 0.942 287 K CB -0.535 31.855 32.500 -0.182 0.000 0.722 287 K HN 0.022 nan 8.250 nan 0.000 0.444 288 L N 0.645 121.827 121.223 -0.067 0.000 1.997 288 L HA -0.382 3.958 4.340 -0.000 0.000 0.227 288 L C 2.008 178.859 176.870 -0.032 0.000 1.087 288 L CA 2.173 57.037 54.840 0.041 0.000 0.797 288 L CB -0.589 41.538 42.059 0.114 0.000 0.902 288 L HN 0.413 nan 8.230 nan 0.000 0.441 289 D N -0.972 119.401 120.400 -0.045 0.000 2.097 289 D HA -0.234 4.406 4.640 -0.000 0.000 0.195 289 D C 1.940 178.176 176.300 -0.106 0.000 0.989 289 D CA 1.062 55.039 54.000 -0.037 0.000 0.827 289 D CB -0.369 40.410 40.800 -0.036 0.000 0.966 289 D HN 0.353 nan 8.370 nan 0.000 0.456 290 Q N 0.413 120.124 119.800 -0.147 0.000 2.408 290 Q HA -0.036 4.304 4.340 -0.000 0.000 0.214 290 Q C 0.756 176.591 176.000 -0.275 0.000 0.957 290 Q CA 0.356 56.061 55.803 -0.165 0.000 0.965 290 Q CB -0.164 28.495 28.738 -0.130 0.000 0.991 290 Q HN 0.387 nan 8.270 nan 0.000 0.505 291 L N -1.434 119.512 121.223 -0.463 0.000 3.066 291 L HA 0.320 4.660 4.340 -0.000 0.000 0.272 291 L C -0.139 176.236 176.870 -0.824 0.000 1.101 291 L CA 0.083 54.427 54.840 -0.826 0.000 1.022 291 L CB 0.619 41.803 42.059 -1.459 0.000 1.600 291 L HN 0.029 nan 8.230 nan 0.000 0.559 292 F N 0.000 119.941 119.950 -0.016 0.000 2.286 292 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 292 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 292 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 292 F HN 0.000 nan 8.300 nan 0.000 0.574