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 2vlb_1_C DATA FIRST_RESID 6 DATA SEQUENCE TPTIGMIVPP AAGLVPADGA RLYPDLPFIA SGLGLGSVTP EGYDAVIESV DATA SEQUENCE VDHARRLQKQ GAAVVSLMGT SLSFYRGAAF NAALTVAMRE ATGLPCTTMS DATA SEQUENCE TAVLNGLRAL GVRRVALATA YIDDVNERLA AFLAEESLVP TGCRSLGITG DATA SEQUENCE VEAMARVDTA TLVDLCVRAF EAAPDSDGIL LSCGGLLTLD AIPEVERRLG DATA SEQUENCE VPVVSSSPAG FWDAVRLAGG GAKARPGYGR LFDESG 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.707 174.700 0.012 0.000 1.109 6 T CA 0.000 62.115 62.100 0.025 0.000 1.349 6 T CB 0.000 68.879 68.868 0.019 0.000 0.612 7 P HA 0.602 nan 4.420 nan 0.000 0.298 7 P C -1.169 176.124 177.300 -0.012 0.000 1.314 7 P CA -0.099 62.989 63.100 -0.019 0.000 0.854 7 P CB 1.398 33.068 31.700 -0.050 0.000 1.019 8 T N 3.780 118.325 114.554 -0.014 0.000 2.761 8 T HA 0.256 4.606 4.350 0.000 0.000 0.296 8 T C 0.488 175.163 174.700 -0.042 0.000 0.934 8 T CA -0.176 61.922 62.100 -0.003 0.000 1.091 8 T CB 0.001 68.866 68.868 -0.005 0.000 0.896 8 T HN 0.197 nan 8.240 nan 0.000 0.515 9 I N 3.893 124.434 120.570 -0.048 0.000 2.312 9 I HA 0.314 4.484 4.170 0.000 0.000 0.291 9 I C 1.094 177.165 176.117 -0.076 0.000 1.031 9 I CA -0.483 60.712 61.300 -0.176 0.000 1.293 9 I CB 0.384 38.071 38.000 -0.523 0.000 1.403 9 I HN 0.644 nan 8.210 nan 0.000 0.484 10 G N 7.390 116.143 108.800 -0.078 0.000 2.348 10 G HA2 0.669 4.629 3.960 0.000 0.000 0.312 10 G HA3 0.669 4.629 3.960 0.000 0.000 0.312 10 G C -0.460 174.422 174.900 -0.030 0.000 1.126 10 G CA -0.566 44.521 45.100 -0.021 0.000 0.865 10 G HN 0.504 nan 8.290 nan 0.000 0.474 11 M N 1.894 121.508 119.600 0.023 0.000 2.393 11 M HA 0.397 4.877 4.480 0.000 0.000 0.299 11 M C -0.831 175.497 176.300 0.045 0.000 1.103 11 M CA -0.494 54.819 55.300 0.022 0.000 0.910 11 M CB 2.882 35.502 32.600 0.033 0.000 1.659 11 M HN 0.267 nan 8.290 nan 0.000 0.445 12 I N 3.787 124.375 120.570 0.030 0.000 2.331 12 I HA 0.548 4.718 4.170 0.000 0.000 0.292 12 I C -0.399 175.721 176.117 0.005 0.000 0.998 12 I CA -0.905 60.406 61.300 0.018 0.000 1.267 12 I CB 1.191 39.197 38.000 0.010 0.000 1.386 12 I HN 0.438 nan 8.210 nan 0.000 0.476 13 V N 4.039 123.948 119.914 -0.007 0.000 2.925 13 V HA 0.643 4.763 4.120 0.000 0.000 0.311 13 V C -2.863 173.213 176.094 -0.029 0.000 1.104 13 V CA -2.720 59.581 62.300 0.001 0.000 0.954 13 V CB 1.666 33.509 31.823 0.033 0.000 1.022 13 V HN 0.402 nan 8.190 nan 0.000 0.427 14 P HA 0.298 nan 4.420 nan 0.000 0.268 14 P C -2.252 175.043 177.300 -0.008 0.000 1.204 14 P CA -1.265 61.819 63.100 -0.026 0.000 0.768 14 P CB 0.215 31.910 31.700 -0.009 0.000 0.842 15 P HA -0.247 nan 4.420 nan 0.000 0.217 15 P C 1.153 178.460 177.300 0.011 0.000 1.148 15 P CA 1.929 65.031 63.100 0.002 0.000 0.834 15 P CB -0.353 31.346 31.700 -0.001 0.000 0.783 16 A N -0.544 122.281 122.820 0.009 0.000 2.066 16 A HA 0.117 4.437 4.320 0.000 0.000 0.218 16 A C 1.925 179.521 177.584 0.019 0.000 1.157 16 A CA 1.407 53.452 52.037 0.013 0.000 0.670 16 A CB -1.008 17.999 19.000 0.013 0.000 0.804 16 A HN 0.215 nan 8.150 nan 0.000 0.453 17 A N -0.526 122.308 122.820 0.024 0.000 2.577 17 A HA 0.493 4.813 4.320 0.000 0.000 0.280 17 A C 1.715 179.321 177.584 0.037 0.000 1.331 17 A CA 0.613 52.669 52.037 0.031 0.000 0.935 17 A CB -0.915 18.109 19.000 0.041 0.000 1.082 17 A HN 0.539 nan 8.150 nan 0.000 0.525 18 G N 0.685 109.506 108.800 0.036 0.000 2.475 18 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 18 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 18 G C 1.280 176.216 174.900 0.060 0.000 1.125 18 G CA 1.482 46.611 45.100 0.049 0.000 0.755 18 G HN 0.890 nan 8.290 nan 0.000 0.565 19 L N -0.464 120.785 121.223 0.043 0.000 2.552 19 L HA 0.297 4.637 4.340 0.000 0.000 0.227 19 L C 2.321 179.206 176.870 0.025 0.000 1.146 19 L CA 0.375 55.237 54.840 0.036 0.000 0.858 19 L CB -0.783 41.288 42.059 0.019 0.000 0.969 19 L HN -0.042 nan 8.230 nan 0.000 0.451 20 V N 0.869 120.803 119.914 0.034 0.000 2.287 20 V HA -0.142 3.978 4.120 0.000 0.000 0.248 20 V C 0.342 176.449 176.094 0.022 0.000 1.053 20 V CA 2.211 64.529 62.300 0.031 0.000 1.027 20 V CB -1.550 30.303 31.823 0.050 0.000 0.646 20 V HN 0.414 nan 8.190 nan 0.000 0.447 21 P HA -0.141 nan 4.420 nan 0.000 0.215 21 P C 1.641 178.785 177.300 -0.262 0.000 1.153 21 P CA 1.898 64.992 63.100 -0.009 0.000 0.853 21 P CB -0.163 31.596 31.700 0.099 0.000 0.788 22 A N -0.393 122.311 122.820 -0.193 0.000 2.019 22 A HA -0.236 4.084 4.320 0.000 0.000 0.219 22 A C 2.168 179.596 177.584 -0.260 0.000 1.164 22 A CA 1.991 53.886 52.037 -0.237 0.000 0.644 22 A CB -1.481 17.504 19.000 -0.026 0.000 0.805 22 A HN 0.104 nan 8.150 nan 0.000 0.449 23 D N -0.289 120.000 120.400 -0.185 0.000 2.097 23 D HA -0.074 4.566 4.640 0.000 0.000 0.195 23 D C 2.081 178.195 176.300 -0.310 0.000 0.989 23 D CA 1.706 55.590 54.000 -0.193 0.000 0.827 23 D CB -0.528 40.211 40.800 -0.101 0.000 0.966 23 D HN 0.312 nan 8.370 nan 0.000 0.456 24 G N 0.030 108.651 108.800 -0.299 0.000 2.408 24 G HA2 -0.104 3.856 3.960 0.000 0.000 0.217 24 G HA3 -0.104 3.856 3.960 0.000 0.000 0.217 24 G C 1.678 175.954 174.900 -1.040 0.000 1.150 24 G CA 1.012 45.837 45.100 -0.459 0.000 0.776 24 G HN 0.404 nan 8.290 nan 0.000 0.542 25 A N 0.738 122.833 122.820 -1.209 0.000 2.019 25 A HA -0.017 4.303 4.320 0.000 0.000 0.219 25 A C 2.250 179.470 177.584 -0.607 0.000 1.164 25 A CA 1.733 53.037 52.037 -1.222 0.000 0.644 25 A CB -0.437 17.980 19.000 -0.972 0.000 0.805 25 A HN 0.385 nan 8.150 nan 0.000 0.449 26 R N -0.194 120.003 120.500 -0.505 0.000 2.127 26 R HA -0.102 4.238 4.340 0.000 0.000 0.238 26 R C 1.609 177.652 176.300 -0.428 0.000 1.134 26 R CA 1.560 57.430 56.100 -0.384 0.000 0.975 26 R CB -0.426 29.635 30.300 -0.399 0.000 0.865 26 R HN 0.535 nan 8.270 nan 0.000 0.447 27 L N -0.595 120.275 121.223 -0.587 0.000 2.275 27 L HA -0.087 4.253 4.340 0.000 0.000 0.215 27 L C 0.266 176.685 176.870 -0.752 0.000 1.119 27 L CA 0.751 55.166 54.840 -0.709 0.000 0.790 27 L CB 0.086 41.562 42.059 -0.972 0.000 0.919 27 L HN 0.170 nan 8.230 nan 0.000 0.443 28 Y N -1.671 118.463 120.300 -0.277 0.000 2.662 28 Y HA 0.275 4.825 4.550 0.000 0.000 0.358 28 Y C -1.680 174.186 175.900 -0.058 0.000 1.041 28 Y CA -2.137 55.893 58.100 -0.116 0.000 1.184 28 Y CB 0.301 38.735 38.460 -0.044 0.000 1.114 28 Y HN -0.110 nan 8.280 nan 0.000 0.650 29 P HA -0.172 nan 4.420 nan 0.000 0.216 29 P C 0.787 178.152 177.300 0.109 0.000 1.150 29 P CA 1.678 64.816 63.100 0.063 0.000 0.843 29 P CB 0.478 32.199 31.700 0.036 0.000 0.787 30 D N -1.434 119.047 120.400 0.135 0.000 2.347 30 D HA 0.040 4.680 4.640 0.000 0.000 0.213 30 D C 0.619 177.008 176.300 0.149 0.000 0.985 30 D CA 0.462 54.536 54.000 0.125 0.000 0.879 30 D CB -0.046 40.820 40.800 0.110 0.000 0.919 30 D HN 0.221 nan 8.370 nan 0.000 0.526 31 L N 3.066 124.417 121.223 0.214 0.000 2.257 31 L HA 0.307 4.647 4.340 0.000 0.000 0.290 31 L C -2.127 174.928 176.870 0.308 0.000 1.044 31 L CA -1.749 53.234 54.840 0.239 0.000 0.810 31 L CB 0.968 43.195 42.059 0.280 0.000 1.193 31 L HN -0.281 nan 8.230 nan 0.000 0.425 32 P HA 0.181 nan 4.420 nan 0.000 0.269 32 P C -0.939 176.525 177.300 0.273 0.000 1.209 32 P CA 0.150 63.347 63.100 0.161 0.000 0.776 32 P CB 0.496 32.224 31.700 0.047 0.000 0.876 33 F N 0.104 120.111 119.950 0.096 0.000 2.613 33 F HA 0.798 5.325 4.527 0.000 0.000 0.314 33 F C -1.139 174.688 175.800 0.045 0.000 1.075 33 F CA -1.423 56.618 58.000 0.069 0.000 0.945 33 F CB 1.367 40.478 39.000 0.185 0.000 1.310 33 F HN 0.044 nan 8.300 nan 0.000 0.467 34 I N 1.976 122.607 120.570 0.103 0.000 2.569 34 I HA 0.684 4.854 4.170 0.000 0.000 0.290 34 I C -0.796 175.398 176.117 0.127 0.000 1.088 34 I CA -1.156 60.155 61.300 0.017 0.000 1.047 34 I CB 2.049 40.044 38.000 -0.009 0.000 1.237 34 I HN 0.981 nan 8.210 nan 0.000 0.421 35 A N 3.677 126.572 122.820 0.125 0.000 2.324 35 A HA 0.799 5.119 4.320 0.000 0.000 0.330 35 A C -0.522 177.118 177.584 0.092 0.000 1.165 35 A CA -0.530 51.589 52.037 0.137 0.000 0.813 35 A CB 1.628 20.735 19.000 0.178 0.000 1.197 35 A HN 0.577 nan 8.150 nan 0.000 0.484 36 S N 1.245 117.001 115.700 0.094 0.000 2.707 36 S HA 0.578 5.048 4.470 0.000 0.000 0.312 36 S C 0.205 174.852 174.600 0.079 0.000 1.116 36 S CA 0.013 58.287 58.200 0.123 0.000 1.078 36 S CB 0.533 63.844 63.200 0.185 0.000 0.997 36 S HN 1.427 nan 8.310 nan 0.000 0.477 37 G N 4.027 112.866 108.800 0.065 0.000 2.378 37 G HA2 0.322 4.282 3.960 0.000 0.000 0.255 37 G HA3 0.322 4.282 3.960 0.000 0.000 0.255 37 G C 0.883 175.701 174.900 -0.138 0.000 1.270 37 G CA -0.499 44.596 45.100 -0.008 0.000 0.876 37 G HN 0.691 nan 8.290 nan 0.000 0.521 38 L N 2.397 123.462 121.223 -0.263 0.000 2.263 38 L HA -0.003 4.337 4.340 0.000 0.000 0.216 38 L C 2.487 179.200 176.870 -0.262 0.000 1.111 38 L CA 1.972 56.538 54.840 -0.455 0.000 0.773 38 L CB -0.899 41.009 42.059 -0.251 0.000 0.906 38 L HN 1.138 nan 8.230 nan 0.000 0.439 39 G N -2.092 106.658 108.800 -0.082 0.000 2.157 39 G HA2 -0.312 3.648 3.960 0.000 0.000 0.248 39 G HA3 -0.312 3.648 3.960 0.000 0.000 0.248 39 G C 1.130 176.024 174.900 -0.011 0.000 0.979 39 G CA 0.466 45.570 45.100 0.006 0.000 0.650 39 G HN 0.398 nan 8.290 nan 0.000 0.529 40 L N 0.463 121.663 121.223 -0.038 0.000 2.265 40 L HA 0.084 4.424 4.340 0.000 0.000 0.215 40 L C 2.823 179.680 176.870 -0.022 0.000 1.117 40 L CA 1.360 56.179 54.840 -0.035 0.000 0.782 40 L CB -0.442 41.589 42.059 -0.048 0.000 0.914 40 L HN 0.350 nan 8.230 nan 0.000 0.441 41 G N -1.628 107.164 108.800 -0.013 0.000 2.650 41 G HA2 -0.094 3.866 3.960 0.000 0.000 0.214 41 G HA3 -0.094 3.866 3.960 0.000 0.000 0.214 41 G C 1.618 176.516 174.900 -0.003 0.000 1.136 41 G CA 0.626 45.722 45.100 -0.006 0.000 0.789 41 G HN 0.294 nan 8.290 nan 0.000 0.536 42 S N -1.762 113.938 115.700 -0.001 0.000 2.620 42 S HA 0.402 4.872 4.470 0.000 0.000 0.234 42 S C 0.105 174.704 174.600 -0.002 0.000 1.064 42 S CA 0.086 58.287 58.200 0.003 0.000 0.920 42 S CB 0.641 63.848 63.200 0.011 0.000 0.826 42 S HN 0.080 nan 8.310 nan 0.000 0.557 43 V N 0.644 120.556 119.914 -0.003 0.000 3.087 43 V HA 0.581 4.701 4.120 0.000 0.000 0.306 43 V C -1.409 174.675 176.094 -0.017 0.000 1.187 43 V CA -0.446 61.849 62.300 -0.008 0.000 0.999 43 V CB 2.279 34.101 31.823 -0.001 0.000 1.049 43 V HN 0.220 nan 8.190 nan 0.000 0.431 44 T N 5.548 120.086 114.554 -0.027 0.000 2.786 44 T HA 0.658 5.008 4.350 0.000 0.000 0.283 44 T C -2.733 171.939 174.700 -0.047 0.000 0.992 44 T CA -1.258 60.816 62.100 -0.043 0.000 0.954 44 T CB 1.356 70.192 68.868 -0.054 0.000 0.934 44 T HN 0.578 nan 8.240 nan 0.000 0.440 45 P HA 0.305 nan 4.420 nan 0.000 0.271 45 P C -0.739 176.509 177.300 -0.088 0.000 1.216 45 P CA -0.207 62.861 63.100 -0.053 0.000 0.771 45 P CB 0.487 32.161 31.700 -0.045 0.000 0.864 46 E N 1.481 121.636 120.200 -0.075 0.000 2.145 46 E HA 0.554 4.904 4.350 0.000 0.000 0.270 46 E C -0.168 176.375 176.600 -0.094 0.000 0.906 46 E CA -0.668 55.675 56.400 -0.095 0.000 0.761 46 E CB 1.325 30.985 29.700 -0.067 0.000 1.116 46 E HN 0.727 nan 8.360 nan 0.000 0.408 47 G N 1.528 110.235 108.800 -0.154 0.000 2.712 47 G HA2 -0.281 3.679 3.960 0.000 0.000 0.686 47 G HA3 -0.281 3.679 3.960 0.000 0.000 0.686 47 G C -0.192 174.625 174.900 -0.139 0.000 1.181 47 G CA -0.773 44.255 45.100 -0.119 0.000 0.762 47 G HN 0.630 nan 8.290 nan 0.000 0.641 48 Y N 0.497 120.780 120.300 -0.028 0.000 2.274 48 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 48 Y C 2.724 178.640 175.900 0.027 0.000 1.145 48 Y CA 1.965 60.056 58.100 -0.016 0.000 1.203 48 Y CB 0.039 38.469 38.460 -0.050 0.000 0.984 48 Y HN 0.651 nan 8.280 nan 0.000 0.533 49 D N -0.184 120.307 120.400 0.151 0.000 2.092 49 D HA -0.218 4.422 4.640 0.000 0.000 0.193 49 D C 2.281 178.625 176.300 0.075 0.000 0.994 49 D CA 1.578 55.642 54.000 0.106 0.000 0.828 49 D CB -0.582 40.261 40.800 0.072 0.000 0.963 49 D HN 0.343 nan 8.370 nan 0.000 0.450 50 A N 0.437 123.279 122.820 0.037 0.000 1.933 50 A HA -0.115 4.205 4.320 0.000 0.000 0.218 50 A C 2.521 180.119 177.584 0.023 0.000 1.175 50 A CA 1.134 53.182 52.037 0.019 0.000 0.628 50 A CB -0.634 18.362 19.000 -0.008 0.000 0.814 50 A HN 0.152 nan 8.150 nan 0.000 0.444 51 V N 0.120 120.040 119.914 0.010 0.000 2.307 51 V HA -0.255 3.865 4.120 0.000 0.000 0.245 51 V C 2.413 178.562 176.094 0.093 0.000 1.045 51 V CA 2.042 64.352 62.300 0.017 0.000 1.024 51 V CB -0.668 31.123 31.823 -0.054 0.000 0.651 51 V HN 0.576 nan 8.190 nan 0.000 0.449 52 I N 0.073 120.733 120.570 0.151 0.000 2.226 52 I HA -0.231 3.939 4.170 0.000 0.000 0.245 52 I C 2.632 178.808 176.117 0.099 0.000 1.100 52 I CA 1.696 63.090 61.300 0.157 0.000 1.374 52 I CB -0.380 37.735 38.000 0.191 0.000 1.057 52 I HN 0.329 nan 8.210 nan 0.000 0.413 53 E N 0.758 121.007 120.200 0.083 0.000 2.085 53 E HA -0.237 4.113 4.350 0.000 0.000 0.194 53 E C 2.250 178.895 176.600 0.075 0.000 0.994 53 E CA 1.856 58.293 56.400 0.063 0.000 0.801 53 E CB -0.320 29.410 29.700 0.048 0.000 0.743 53 E HN 0.296 nan 8.360 nan 0.000 0.453 54 S N -1.101 114.652 115.700 0.088 0.000 2.368 54 S HA -0.109 4.361 4.470 0.000 0.000 0.225 54 S C 2.020 176.746 174.600 0.211 0.000 1.030 54 S CA 1.335 59.622 58.200 0.145 0.000 0.999 54 S CB -0.401 62.864 63.200 0.108 0.000 0.844 54 S HN 0.189 nan 8.310 nan 0.000 0.459 55 V N 1.427 121.413 119.914 0.120 0.000 2.295 55 V HA -0.125 3.995 4.120 0.000 0.000 0.246 55 V C 2.502 178.659 176.094 0.106 0.000 1.049 55 V CA 1.835 64.193 62.300 0.097 0.000 1.024 55 V CB -0.705 31.155 31.823 0.062 0.000 0.648 55 V HN 0.431 nan 8.190 nan 0.000 0.447 56 V N 0.304 120.265 119.914 0.079 0.000 2.343 56 V HA -0.286 3.834 4.120 0.000 0.000 0.247 56 V C 2.279 178.401 176.094 0.047 0.000 1.051 56 V CA 2.425 64.755 62.300 0.050 0.000 1.036 56 V CB -0.639 31.204 31.823 0.034 0.000 0.654 56 V HN 0.640 nan 8.190 nan 0.000 0.451 57 D N -0.939 119.493 120.400 0.054 0.000 2.178 57 D HA -0.178 4.462 4.640 0.000 0.000 0.202 57 D C 1.986 178.246 176.300 -0.066 0.000 0.974 57 D CA 1.293 55.286 54.000 -0.011 0.000 0.841 57 D CB -0.073 40.704 40.800 -0.038 0.000 0.953 57 D HN 0.627 nan 8.370 nan 0.000 0.478 58 H N -0.802 118.269 119.070 0.002 0.000 2.428 58 H HA 0.216 4.772 4.556 0.000 0.000 0.296 58 H C 1.966 177.293 175.328 -0.002 0.000 1.062 58 H CA 1.198 57.247 56.048 0.002 0.000 1.350 58 H CB -0.116 29.649 29.762 0.006 0.000 1.403 58 H HN 0.187 nan 8.280 nan 0.000 0.533 59 A N 1.071 123.951 122.820 0.099 0.000 1.902 59 A HA -0.193 4.127 4.320 0.000 0.000 0.217 59 A C 2.238 179.829 177.584 0.012 0.000 1.181 59 A CA 1.537 53.600 52.037 0.043 0.000 0.623 59 A CB -0.306 18.710 19.000 0.027 0.000 0.818 59 A HN 0.331 nan 8.150 nan 0.000 0.443 60 R N -1.052 119.447 120.500 -0.001 0.000 2.081 60 R HA -0.116 4.224 4.340 0.000 0.000 0.235 60 R C 2.520 178.803 176.300 -0.028 0.000 1.131 60 R CA 1.443 57.532 56.100 -0.018 0.000 0.960 60 R CB -0.336 29.948 30.300 -0.025 0.000 0.856 60 R HN 0.568 nan 8.270 nan 0.000 0.436 61 R N 1.145 121.618 120.500 -0.045 0.000 2.083 61 R HA -0.133 4.207 4.340 0.000 0.000 0.237 61 R C 2.282 178.569 176.300 -0.022 0.000 1.137 61 R CA 1.418 57.487 56.100 -0.052 0.000 0.951 61 R CB -0.300 29.942 30.300 -0.097 0.000 0.851 61 R HN 0.171 nan 8.270 nan 0.000 0.434 62 L N 0.715 121.937 121.223 -0.002 0.000 2.012 62 L HA -0.246 4.094 4.340 0.000 0.000 0.210 62 L C 2.960 179.824 176.870 -0.009 0.000 1.073 62 L CA 1.410 56.251 54.840 0.003 0.000 0.748 62 L CB -0.712 41.357 42.059 0.016 0.000 0.891 62 L HN 0.400 nan 8.230 nan 0.000 0.431 63 Q N 1.164 120.957 119.800 -0.012 0.000 2.077 63 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 63 Q C 2.099 178.089 176.000 -0.018 0.000 0.989 63 Q CA 1.937 57.730 55.803 -0.016 0.000 0.853 63 Q CB -0.062 28.666 28.738 -0.016 0.000 0.907 63 Q HN 0.462 nan 8.270 nan 0.000 0.418 64 K N -0.142 120.247 120.400 -0.019 0.000 2.211 64 K HA -0.112 4.208 4.320 0.000 0.000 0.203 64 K C 2.047 178.635 176.600 -0.020 0.000 1.050 64 K CA 1.073 57.347 56.287 -0.020 0.000 0.945 64 K CB 0.074 32.559 32.500 -0.024 0.000 0.732 64 K HN 0.329 nan 8.250 nan 0.000 0.451 65 Q N -0.812 118.977 119.800 -0.019 0.000 2.403 65 Q HA 0.063 4.403 4.340 0.000 0.000 0.203 65 Q C 0.506 176.494 176.000 -0.019 0.000 0.932 65 Q CA 0.457 56.248 55.803 -0.019 0.000 0.945 65 Q CB 0.912 29.639 28.738 -0.018 0.000 1.045 65 Q HN 0.487 nan 8.270 nan 0.000 0.511 66 G N 0.379 109.168 108.800 -0.018 0.000 2.138 66 G HA2 -0.214 3.746 3.960 0.000 0.000 0.193 66 G HA3 -0.214 3.746 3.960 0.000 0.000 0.193 66 G C 0.133 175.021 174.900 -0.020 0.000 0.998 66 G CA -0.207 44.882 45.100 -0.019 0.000 0.668 66 G HN 0.462 nan 8.290 nan 0.000 0.516 67 A N 0.015 122.823 122.820 -0.020 0.000 2.498 67 A HA 0.740 5.060 4.320 0.000 0.000 0.239 67 A C 1.563 179.127 177.584 -0.033 0.000 1.068 67 A CA 1.140 53.161 52.037 -0.026 0.000 0.766 67 A CB 0.656 19.642 19.000 -0.025 0.000 1.003 67 A HN 1.774 nan 8.150 nan 0.000 0.497 68 A N 1.844 124.638 122.820 -0.043 0.000 2.147 68 A HA 0.472 4.792 4.320 0.000 0.000 0.211 68 A C 0.699 178.248 177.584 -0.059 0.000 1.160 68 A CA 1.061 53.069 52.037 -0.047 0.000 0.781 68 A CB -0.101 18.869 19.000 -0.050 0.000 0.842 68 A HN 1.759 nan 8.150 nan 0.000 0.475 69 V N -0.847 119.025 119.914 -0.070 0.000 3.147 69 V HA 0.539 4.659 4.120 0.000 0.000 0.299 69 V C -2.011 174.037 176.094 -0.076 0.000 1.302 69 V CA -0.580 61.672 62.300 -0.081 0.000 1.015 69 V CB 2.374 34.128 31.823 -0.115 0.000 1.086 69 V HN 0.015 nan 8.190 nan 0.000 0.437 70 V N 4.063 123.939 119.914 -0.063 0.000 2.531 70 V HA 0.689 4.809 4.120 0.000 0.000 0.301 70 V C -0.198 175.867 176.094 -0.049 0.000 1.034 70 V CA -0.282 61.990 62.300 -0.047 0.000 0.865 70 V CB 1.840 33.651 31.823 -0.022 0.000 0.995 70 V HN 0.946 nan 8.190 nan 0.000 0.424 71 S N 4.406 120.076 115.700 -0.050 0.000 2.473 71 S HA 0.659 5.129 4.470 0.000 0.000 0.307 71 S C -0.888 173.709 174.600 -0.006 0.000 1.094 71 S CA -0.551 57.630 58.200 -0.032 0.000 1.070 71 S CB 1.235 64.407 63.200 -0.045 0.000 1.019 71 S HN 0.652 nan 8.310 nan 0.000 0.480 72 L N 6.630 127.856 121.223 0.005 0.000 2.325 72 L HA 0.529 4.869 4.340 0.000 0.000 0.284 72 L C -0.698 176.193 176.870 0.034 0.000 1.089 72 L CA 0.502 55.351 54.840 0.015 0.000 0.836 72 L CB 0.283 42.348 42.059 0.010 0.000 1.184 72 L HN 0.656 nan 8.230 nan 0.000 0.444 73 M N 3.899 123.523 119.600 0.039 0.000 2.602 73 M HA 0.433 4.913 4.480 0.000 0.000 0.312 73 M C 1.077 177.419 176.300 0.070 0.000 1.181 73 M CA -0.133 55.205 55.300 0.062 0.000 0.910 73 M CB 1.384 34.020 32.600 0.060 0.000 1.723 73 M HN 0.699 nan 8.290 nan 0.000 0.459 74 G N 1.481 110.341 108.800 0.100 0.000 2.179 74 G HA2 -0.206 3.754 3.960 0.000 0.000 0.257 74 G HA3 -0.206 3.754 3.960 0.000 0.000 0.257 74 G C 0.129 175.100 174.900 0.119 0.000 1.010 74 G CA 0.911 46.077 45.100 0.111 0.000 0.736 74 G HN 0.898 nan 8.290 nan 0.000 0.513 75 T N -1.242 113.379 114.554 0.112 0.000 2.876 75 T HA 0.627 4.977 4.350 0.000 0.000 0.289 75 T C 1.600 176.304 174.700 0.007 0.000 1.014 75 T CA 0.765 62.900 62.100 0.059 0.000 0.986 75 T CB 1.355 70.229 68.868 0.010 0.000 1.021 75 T HN 0.916 nan 8.240 nan 0.000 0.458 76 S N 3.954 119.574 115.700 -0.133 0.000 2.515 76 S HA -0.042 4.428 4.470 0.000 0.000 0.231 76 S C 1.944 176.171 174.600 -0.622 0.000 0.987 76 S CA 0.239 58.058 58.200 -0.634 0.000 0.936 76 S CB -0.486 62.343 63.200 -0.619 0.000 0.766 76 S HN 0.585 nan 8.310 nan 0.000 0.528 77 L N 3.266 124.348 121.223 -0.236 0.000 2.127 77 L HA -0.085 4.255 4.340 0.000 0.000 0.211 77 L C 2.489 179.399 176.870 0.067 0.000 1.089 77 L CA 2.009 56.827 54.840 -0.037 0.000 0.757 77 L CB -1.021 41.075 42.059 0.062 0.000 0.899 77 L HN 0.579 nan 8.230 nan 0.000 0.434 78 S N -1.548 114.137 115.700 -0.025 0.000 2.561 78 S HA -0.085 4.385 4.470 0.000 0.000 0.225 78 S C 1.351 175.927 174.600 -0.040 0.000 0.977 78 S CA 0.779 58.993 58.200 0.024 0.000 0.926 78 S CB -0.650 62.567 63.200 0.029 0.000 0.769 78 S HN 0.598 nan 8.310 nan 0.000 0.533 79 F N -2.121 117.737 119.950 -0.152 0.000 2.876 79 F HA 0.485 5.012 4.527 0.000 0.000 0.344 79 F C 1.549 177.329 175.800 -0.034 0.000 1.029 79 F CA -1.191 56.591 58.000 -0.362 0.000 1.154 79 F CB -0.420 38.103 39.000 -0.795 0.000 1.040 79 F HN 0.041 nan 8.300 nan 0.000 0.576 80 Y N 2.150 122.149 120.300 -0.501 0.000 2.165 80 Y HA 0.002 4.552 4.550 0.000 0.000 0.286 80 Y C 1.925 177.774 175.900 -0.084 0.000 1.155 80 Y CA 1.851 59.769 58.100 -0.305 0.000 1.164 80 Y CB 0.048 38.262 38.460 -0.410 0.000 0.978 80 Y HN -0.143 nan 8.280 nan 0.000 0.513 81 R N 0.763 121.301 120.500 0.063 0.000 2.359 81 R HA 0.272 4.612 4.340 0.000 0.000 0.231 81 R C 0.511 176.860 176.300 0.082 0.000 0.913 81 R CA 0.699 56.771 56.100 -0.047 0.000 1.075 81 R CB -0.273 29.787 30.300 -0.400 0.000 1.087 81 R HN 0.521 nan 8.270 nan 0.000 0.515 82 G N -0.682 108.254 108.800 0.227 0.000 2.592 82 G HA2 -0.170 3.790 3.960 0.000 0.000 0.684 82 G HA3 -0.170 3.790 3.960 0.000 0.000 0.684 82 G C 0.473 175.657 174.900 0.473 0.000 1.291 82 G CA -0.352 44.951 45.100 0.337 0.000 0.891 82 G HN 0.118 nan 8.290 nan 0.000 0.544 83 A N -0.523 122.527 122.820 0.383 0.000 1.929 83 A HA 0.432 4.752 4.320 0.000 0.000 0.216 83 A C 2.932 180.641 177.584 0.208 0.000 1.176 83 A CA 3.167 55.389 52.037 0.309 0.000 0.628 83 A CB -0.939 18.021 19.000 -0.066 0.000 0.816 83 A HN 2.460 nan 8.150 nan 0.000 0.444 84 A N -0.894 122.016 122.820 0.150 0.000 1.908 84 A HA -0.088 4.232 4.320 0.000 0.000 0.218 84 A C 2.047 179.711 177.584 0.134 0.000 1.181 84 A CA 1.687 53.789 52.037 0.109 0.000 0.627 84 A CB -0.766 18.286 19.000 0.087 0.000 0.818 84 A HN 0.704 nan 8.150 nan 0.000 0.445 85 F N 1.504 121.487 119.950 0.056 0.000 2.134 85 F HA -0.217 4.310 4.527 0.000 0.000 0.299 85 F C 1.970 177.807 175.800 0.061 0.000 1.097 85 F CA 2.006 60.026 58.000 0.034 0.000 1.264 85 F CB -0.524 38.474 39.000 -0.003 0.000 1.001 85 F HN 0.359 nan 8.300 nan 0.000 0.479 86 N N 0.584 119.293 118.700 0.015 0.000 2.061 86 N HA -0.222 4.518 4.740 0.000 0.000 0.193 86 N C 1.866 177.318 175.510 -0.098 0.000 1.030 86 N CA 2.012 55.034 53.050 -0.046 0.000 0.856 86 N CB -0.573 38.046 38.487 0.220 0.000 1.023 86 N HN 0.371 nan 8.380 nan 0.000 0.424 87 A N -0.004 122.804 122.820 -0.019 0.000 1.902 87 A HA 0.099 4.419 4.320 0.000 0.000 0.217 87 A C 2.332 179.865 177.584 -0.085 0.000 1.181 87 A CA 1.880 53.901 52.037 -0.027 0.000 0.623 87 A CB -1.209 17.797 19.000 0.009 0.000 0.818 87 A HN 0.467 nan 8.150 nan 0.000 0.443 88 A N -0.734 122.011 122.820 -0.125 0.000 1.929 88 A HA 0.056 4.376 4.320 0.000 0.000 0.216 88 A C 2.089 179.552 177.584 -0.200 0.000 1.176 88 A CA 1.563 53.525 52.037 -0.126 0.000 0.628 88 A CB -0.530 18.425 19.000 -0.075 0.000 0.816 88 A HN 0.622 nan 8.150 nan 0.000 0.444 89 L N -0.133 120.852 121.223 -0.396 0.000 2.083 89 L HA -0.097 4.243 4.340 0.000 0.000 0.209 89 L C 2.401 179.159 176.870 -0.187 0.000 1.083 89 L CA 2.715 57.328 54.840 -0.378 0.000 0.752 89 L CB -1.061 40.608 42.059 -0.651 0.000 0.899 89 L HN 0.356 nan 8.230 nan 0.000 0.433 90 T N -1.098 113.365 114.554 -0.153 0.000 2.684 90 T HA -0.171 4.179 4.350 0.000 0.000 0.267 90 T C 1.949 176.612 174.700 -0.062 0.000 1.036 90 T CA 1.770 63.821 62.100 -0.082 0.000 1.148 90 T CB -0.392 68.444 68.868 -0.054 0.000 0.863 90 T HN 0.214 nan 8.240 nan 0.000 0.436 91 V N 1.652 121.528 119.914 -0.062 0.000 2.427 91 V HA -0.133 3.987 4.120 0.000 0.000 0.248 91 V C 2.873 178.945 176.094 -0.038 0.000 1.051 91 V CA 1.522 63.796 62.300 -0.042 0.000 1.048 91 V CB -1.231 30.572 31.823 -0.035 0.000 0.666 91 V HN 0.522 nan 8.190 nan 0.000 0.456 92 A N -0.337 122.454 122.820 -0.047 0.000 1.908 92 A HA -0.260 4.060 4.320 0.000 0.000 0.218 92 A C 2.261 179.832 177.584 -0.023 0.000 1.181 92 A CA 2.324 54.343 52.037 -0.030 0.000 0.627 92 A CB -0.485 18.497 19.000 -0.030 0.000 0.818 92 A HN 0.494 nan 8.150 nan 0.000 0.445 93 M N -1.557 118.024 119.600 -0.030 0.000 2.117 93 M HA -0.149 4.331 4.480 0.000 0.000 0.262 93 M C 2.454 178.742 176.300 -0.019 0.000 1.065 93 M CA 1.896 57.184 55.300 -0.019 0.000 1.114 93 M CB -0.349 32.237 32.600 -0.023 0.000 1.361 93 M HN 0.487 nan 8.290 nan 0.000 0.408 94 R N 0.516 121.001 120.500 -0.025 0.000 2.073 94 R HA -0.153 4.187 4.340 0.000 0.000 0.234 94 R C 1.933 178.222 176.300 -0.018 0.000 1.134 94 R CA 1.448 57.535 56.100 -0.023 0.000 0.952 94 R CB -0.045 30.239 30.300 -0.025 0.000 0.850 94 R HN 0.277 nan 8.270 nan 0.000 0.433 95 E N 0.098 120.288 120.200 -0.017 0.000 2.204 95 E HA -0.135 4.215 4.350 0.000 0.000 0.194 95 E C 1.715 178.309 176.600 -0.010 0.000 0.989 95 E CA 1.154 57.546 56.400 -0.012 0.000 0.824 95 E CB -0.085 29.608 29.700 -0.011 0.000 0.756 95 E HN 0.459 nan 8.360 nan 0.000 0.477 96 A N 0.854 123.668 122.820 -0.009 0.000 1.970 96 A HA -0.085 4.235 4.320 0.000 0.000 0.216 96 A C 2.302 179.881 177.584 -0.009 0.000 1.170 96 A CA 1.933 53.966 52.037 -0.007 0.000 0.645 96 A CB -0.320 18.678 19.000 -0.003 0.000 0.816 96 A HN 0.355 nan 8.150 nan 0.000 0.447 97 T N -5.647 108.900 114.554 -0.012 0.000 3.000 97 T HA 0.408 4.758 4.350 0.000 0.000 0.248 97 T C 1.463 176.154 174.700 -0.015 0.000 1.034 97 T CA 1.137 63.229 62.100 -0.013 0.000 1.060 97 T CB 0.104 68.964 68.868 -0.014 0.000 0.983 97 T HN 1.626 nan 8.240 nan 0.000 0.482 98 G N 1.532 110.323 108.800 -0.016 0.000 2.153 98 G HA2 -0.192 3.768 3.960 0.000 0.000 0.252 98 G HA3 -0.192 3.768 3.960 0.000 0.000 0.252 98 G C -0.147 174.741 174.900 -0.020 0.000 0.994 98 G CA 0.517 45.607 45.100 -0.017 0.000 0.698 98 G HN 0.651 nan 8.290 nan 0.000 0.521 99 L N -0.302 120.907 121.223 -0.023 0.000 2.303 99 L HA 0.588 4.928 4.340 0.000 0.000 0.266 99 L C -2.183 174.668 176.870 -0.032 0.000 1.011 99 L CA -2.770 52.053 54.840 -0.028 0.000 0.818 99 L CB 2.039 44.080 42.059 -0.030 0.000 1.326 99 L HN -0.183 nan 8.230 nan 0.000 0.435 100 P HA 0.159 nan 4.420 nan 0.000 0.271 100 P C -1.160 176.112 177.300 -0.047 0.000 1.220 100 P CA -0.303 62.771 63.100 -0.044 0.000 0.768 100 P CB 0.596 32.264 31.700 -0.054 0.000 0.848 101 C N 1.835 121.110 119.300 -0.042 0.000 2.848 101 C HA 0.881 5.341 4.460 0.000 0.000 0.317 101 C C 0.348 175.316 174.990 -0.038 0.000 1.260 101 C CA 0.010 59.004 59.018 -0.040 0.000 1.656 101 C CB 2.253 29.973 27.740 -0.033 0.000 2.174 101 C HN 0.623 nan 8.230 nan 0.000 0.479 102 T N -0.252 114.282 114.554 -0.032 0.000 2.661 102 T HA 0.776 5.126 4.350 0.000 0.000 0.305 102 T C -1.125 173.574 174.700 -0.002 0.000 1.441 102 T CA 0.083 62.172 62.100 -0.017 0.000 0.999 102 T CB 1.559 70.412 68.868 -0.025 0.000 1.650 102 T HN 1.061 nan 8.240 nan 0.000 0.489 103 T N -0.768 113.802 114.554 0.026 0.000 2.841 103 T HA 0.470 4.820 4.350 0.000 0.000 0.296 103 T C 1.238 175.985 174.700 0.078 0.000 1.166 103 T CA -0.597 61.529 62.100 0.043 0.000 1.007 103 T CB 1.386 70.277 68.868 0.039 0.000 1.253 103 T HN 0.655 nan 8.240 nan 0.000 0.511 104 M N 1.049 120.703 119.600 0.090 0.000 2.213 104 M HA -0.068 4.412 4.480 0.000 0.000 0.263 104 M C 2.010 178.393 176.300 0.138 0.000 1.062 104 M CA 1.724 57.099 55.300 0.125 0.000 1.105 104 M CB -0.439 32.240 32.600 0.132 0.000 1.385 104 M HN 0.788 nan 8.290 nan 0.000 0.417 105 S N -0.211 115.554 115.700 0.109 0.000 2.368 105 S HA -0.135 4.335 4.470 0.000 0.000 0.225 105 S C 1.725 176.477 174.600 0.252 0.000 1.030 105 S CA 1.916 60.169 58.200 0.088 0.000 0.999 105 S CB -0.572 62.529 63.200 -0.164 0.000 0.844 105 S HN 0.554 nan 8.310 nan 0.000 0.459 106 T N 2.487 117.175 114.554 0.223 0.000 2.746 106 T HA -0.024 4.326 4.350 0.000 0.000 0.267 106 T C 2.168 176.986 174.700 0.196 0.000 1.039 106 T CA 1.169 63.393 62.100 0.206 0.000 1.142 106 T CB -0.529 68.418 68.868 0.132 0.000 0.866 106 T HN 0.462 nan 8.240 nan 0.000 0.444 107 A N 1.021 123.958 122.820 0.194 0.000 1.883 107 A HA -0.082 4.238 4.320 0.000 0.000 0.217 107 A C 2.597 180.371 177.584 0.316 0.000 1.186 107 A CA 1.513 53.711 52.037 0.268 0.000 0.624 107 A CB -1.102 18.055 19.000 0.262 0.000 0.822 107 A HN 0.352 nan 8.150 nan 0.000 0.444 108 V N 0.170 120.229 119.914 0.240 0.000 2.295 108 V HA -0.259 3.861 4.120 0.000 0.000 0.246 108 V C 2.591 178.799 176.094 0.189 0.000 1.049 108 V CA 1.959 64.376 62.300 0.194 0.000 1.024 108 V CB -0.768 31.149 31.823 0.157 0.000 0.648 108 V HN 0.582 nan 8.190 nan 0.000 0.447 109 L N 0.219 121.574 121.223 0.220 0.000 2.013 109 L HA -0.231 4.109 4.340 0.000 0.000 0.212 109 L C 2.469 179.437 176.870 0.164 0.000 1.073 109 L CA 1.777 56.721 54.840 0.173 0.000 0.753 109 L CB -0.870 41.288 42.059 0.165 0.000 0.890 109 L HN 0.389 nan 8.230 nan 0.000 0.432 110 N N 0.326 119.159 118.700 0.222 0.000 2.166 110 N HA -0.125 4.615 4.740 0.000 0.000 0.186 110 N C 1.829 177.559 175.510 0.367 0.000 1.019 110 N CA 1.490 54.708 53.050 0.280 0.000 0.856 110 N CB -0.604 38.053 38.487 0.283 0.000 0.993 110 N HN 0.379 nan 8.380 nan 0.000 0.426 111 G N 1.259 110.253 108.800 0.323 0.000 2.414 111 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 111 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 111 G C 1.671 176.550 174.900 -0.035 0.000 1.188 111 G CA 0.383 45.484 45.100 0.002 0.000 0.783 111 G HN 0.226 nan 8.290 nan 0.000 0.537 112 L N -0.241 120.992 121.223 0.016 0.000 2.046 112 L HA -0.047 4.293 4.340 0.000 0.000 0.208 112 L C 3.151 180.032 176.870 0.019 0.000 1.077 112 L CA 1.074 55.916 54.840 0.004 0.000 0.747 112 L CB -0.327 41.747 42.059 0.025 0.000 0.896 112 L HN 0.127 nan 8.230 nan 0.000 0.432 113 R N -0.117 120.415 120.500 0.055 0.000 2.075 113 R HA -0.095 4.245 4.340 0.000 0.000 0.232 113 R C 2.448 178.782 176.300 0.057 0.000 1.126 113 R CA 1.260 57.393 56.100 0.055 0.000 0.963 113 R CB -0.488 29.854 30.300 0.069 0.000 0.858 113 R HN 0.343 nan 8.270 nan 0.000 0.435 114 A N 0.822 123.694 122.820 0.087 0.000 2.019 114 A HA -0.091 4.229 4.320 0.000 0.000 0.219 114 A C 1.962 179.556 177.584 0.017 0.000 1.164 114 A CA 1.125 53.214 52.037 0.087 0.000 0.644 114 A CB -0.313 18.789 19.000 0.171 0.000 0.805 114 A HN 0.198 nan 8.150 nan 0.000 0.449 115 L N -1.356 119.852 121.223 -0.025 0.000 2.558 115 L HA 0.201 4.541 4.340 0.000 0.000 0.225 115 L C 1.570 178.426 176.870 -0.024 0.000 1.128 115 L CA 0.475 55.285 54.840 -0.050 0.000 0.868 115 L CB -0.181 41.822 42.059 -0.094 0.000 1.006 115 L HN 0.539 nan 8.230 nan 0.000 0.454 116 G N 0.828 109.626 108.800 -0.004 0.000 2.198 116 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 116 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 116 G C 0.060 174.960 174.900 -0.000 0.000 1.042 116 G CA 0.046 45.147 45.100 0.002 0.000 0.791 116 G HN 0.110 nan 8.290 nan 0.000 0.502 117 V N 0.348 120.260 119.914 -0.003 0.000 2.408 117 V HA 0.380 4.500 4.120 0.000 0.000 0.267 117 V C 1.526 177.625 176.094 0.007 0.000 1.047 117 V CA 0.482 62.783 62.300 0.002 0.000 0.937 117 V CB 1.286 33.107 31.823 -0.003 0.000 0.999 117 V HN 0.505 nan 8.190 nan 0.000 0.472 118 R N 3.715 124.220 120.500 0.009 0.000 2.087 118 R HA 0.249 4.589 4.340 0.000 0.000 0.213 118 R C 0.752 177.056 176.300 0.007 0.000 1.137 118 R CA 0.089 56.192 56.100 0.006 0.000 1.022 118 R CB 0.346 30.648 30.300 0.003 0.000 0.920 118 R HN 0.538 nan 8.270 nan 0.000 0.451 119 R N 1.206 121.714 120.500 0.012 0.000 2.220 119 R HA 0.193 4.533 4.340 0.000 0.000 0.340 119 R C -1.133 175.184 176.300 0.027 0.000 1.076 119 R CA -0.140 55.968 56.100 0.013 0.000 0.920 119 R CB 1.809 32.114 30.300 0.008 0.000 1.062 119 R HN -0.031 nan 8.270 nan 0.000 0.469 120 V N 2.860 122.788 119.914 0.024 0.000 2.448 120 V HA 0.660 4.780 4.120 0.000 0.000 0.295 120 V C -0.418 175.698 176.094 0.036 0.000 1.025 120 V CA -0.581 61.741 62.300 0.036 0.000 0.859 120 V CB 1.604 33.444 31.823 0.028 0.000 0.988 120 V HN 0.856 nan 8.190 nan 0.000 0.431 121 A N 7.340 130.196 122.820 0.061 0.000 2.327 121 A HA 0.789 5.109 4.320 0.000 0.000 0.283 121 A C -0.596 177.018 177.584 0.050 0.000 1.127 121 A CA -0.557 51.514 52.037 0.057 0.000 0.810 121 A CB 0.494 19.551 19.000 0.096 0.000 1.066 121 A HN 0.904 nan 8.150 nan 0.000 0.492 122 L N 1.400 122.646 121.223 0.039 0.000 2.317 122 L HA 0.690 5.030 4.340 0.000 0.000 0.281 122 L C 0.222 177.114 176.870 0.038 0.000 1.024 122 L CA -0.490 54.372 54.840 0.036 0.000 0.810 122 L CB 1.832 43.911 42.059 0.034 0.000 1.240 122 L HN 0.759 nan 8.230 nan 0.000 0.427 123 A N 2.043 124.881 122.820 0.029 0.000 2.375 123 A HA 0.741 5.061 4.320 0.000 0.000 0.291 123 A C -0.242 177.337 177.584 -0.008 0.000 1.160 123 A CA -0.360 51.688 52.037 0.017 0.000 0.747 123 A CB 1.360 20.370 19.000 0.017 0.000 1.170 123 A HN 0.746 nan 8.150 nan 0.000 0.458 124 T N -1.788 112.753 114.554 -0.021 0.000 2.696 124 T HA 0.758 5.108 4.350 0.000 0.000 0.291 124 T C 0.026 174.641 174.700 -0.142 0.000 1.095 124 T CA 0.058 62.092 62.100 -0.111 0.000 1.026 124 T CB 1.680 70.516 68.868 -0.053 0.000 1.390 124 T HN 1.574 nan 8.240 nan 0.000 0.513 125 A N 0.413 123.051 122.820 -0.304 0.000 2.749 125 A HA 0.603 4.923 4.320 0.000 0.000 0.299 125 A C -0.944 176.547 177.584 -0.155 0.000 1.105 125 A CA -0.550 51.372 52.037 -0.191 0.000 0.987 125 A CB -0.523 18.377 19.000 -0.167 0.000 1.180 125 A HN 0.621 nan 8.150 nan 0.000 0.528 126 Y N -0.917 119.425 120.300 0.069 0.000 2.453 126 Y HA 0.534 5.084 4.550 0.000 0.000 0.326 126 Y C 0.625 176.571 175.900 0.077 0.000 1.186 126 Y CA -1.667 56.487 58.100 0.092 0.000 1.200 126 Y CB 0.731 39.272 38.460 0.135 0.000 1.247 126 Y HN 0.297 nan 8.280 nan 0.000 0.482 127 I N 1.552 122.287 120.570 0.276 0.000 3.004 127 I HA -0.081 4.089 4.170 0.000 0.000 0.287 127 I C 0.832 177.045 176.117 0.160 0.000 1.144 127 I CA 0.052 61.453 61.300 0.169 0.000 1.353 127 I CB 0.735 38.814 38.000 0.130 0.000 1.417 127 I HN 0.692 nan 8.210 nan 0.000 0.602 128 D N 2.678 123.145 120.400 0.111 0.000 2.126 128 D HA -0.262 4.378 4.640 0.000 0.000 0.190 128 D C 1.451 177.804 176.300 0.087 0.000 1.001 128 D CA 2.023 56.077 54.000 0.090 0.000 0.841 128 D CB -0.255 40.584 40.800 0.063 0.000 0.949 128 D HN 0.691 nan 8.370 nan 0.000 0.446 129 D N -0.075 120.379 120.400 0.090 0.000 2.123 129 D HA -0.136 4.504 4.640 0.000 0.000 0.196 129 D C 1.982 178.333 176.300 0.085 0.000 0.992 129 D CA 1.018 55.067 54.000 0.082 0.000 0.833 129 D CB 0.056 40.923 40.800 0.112 0.000 0.954 129 D HN 0.031 nan 8.370 nan 0.000 0.455 130 V N 0.671 120.668 119.914 0.139 0.000 2.358 130 V HA -0.184 3.936 4.120 0.000 0.000 0.246 130 V C 2.212 178.362 176.094 0.093 0.000 1.047 130 V CA 1.629 64.011 62.300 0.136 0.000 1.035 130 V CB -0.701 31.153 31.823 0.051 0.000 0.658 130 V HN 0.296 nan 8.190 nan 0.000 0.452 131 N N 0.390 119.157 118.700 0.112 0.000 2.104 131 N HA -0.212 4.528 4.740 0.000 0.000 0.190 131 N C 1.845 177.379 175.510 0.041 0.000 1.024 131 N CA 1.639 54.746 53.050 0.094 0.000 0.853 131 N CB -0.236 38.327 38.487 0.127 0.000 1.008 131 N HN 0.613 nan 8.380 nan 0.000 0.424 132 E N 0.565 120.788 120.200 0.038 0.000 2.077 132 E HA -0.092 4.258 4.350 0.000 0.000 0.193 132 E C 2.095 178.695 176.600 -0.000 0.000 0.989 132 E CA 0.872 57.280 56.400 0.013 0.000 0.800 132 E CB 0.027 29.730 29.700 0.005 0.000 0.746 132 E HN 0.331 nan 8.360 nan 0.000 0.452 133 R N 0.115 120.608 120.500 -0.012 0.000 2.090 133 R HA -0.093 4.247 4.340 0.000 0.000 0.228 133 R C 2.415 178.792 176.300 0.128 0.000 1.110 133 R CA 0.609 56.703 56.100 -0.011 0.000 0.973 133 R CB -0.292 29.860 30.300 -0.247 0.000 0.869 133 R HN 0.123 nan 8.270 nan 0.000 0.440 134 L N 1.012 122.253 121.223 0.031 0.000 2.017 134 L HA -0.110 4.230 4.340 0.000 0.000 0.208 134 L C 2.239 179.088 176.870 -0.035 0.000 1.073 134 L CA 2.005 56.670 54.840 -0.293 0.000 0.745 134 L CB -0.696 41.012 42.059 -0.584 0.000 0.894 134 L HN 0.116 nan 8.230 nan 0.000 0.432 135 A N -0.546 122.270 122.820 -0.007 0.000 1.933 135 A HA -0.083 4.237 4.320 0.000 0.000 0.218 135 A C 2.448 180.057 177.584 0.042 0.000 1.175 135 A CA 1.824 53.872 52.037 0.019 0.000 0.628 135 A CB -1.159 17.847 19.000 0.011 0.000 0.814 135 A HN 0.596 nan 8.150 nan 0.000 0.444 136 A N -1.044 121.808 122.820 0.053 0.000 1.902 136 A HA -0.032 4.288 4.320 0.000 0.000 0.217 136 A C 2.042 179.678 177.584 0.087 0.000 1.181 136 A CA 1.552 53.619 52.037 0.050 0.000 0.623 136 A CB -0.763 18.257 19.000 0.032 0.000 0.818 136 A HN 0.718 nan 8.150 nan 0.000 0.443 137 F N 0.816 120.772 119.950 0.010 0.000 2.065 137 F HA -0.217 4.310 4.527 0.000 0.000 0.298 137 F C 1.887 177.696 175.800 0.014 0.000 1.112 137 F CA 2.101 60.124 58.000 0.039 0.000 1.212 137 F CB -0.321 38.735 39.000 0.093 0.000 0.975 137 F HN 0.153 nan 8.300 nan 0.000 0.476 138 L N -0.090 121.170 121.223 0.061 0.000 2.093 138 L HA -0.163 4.177 4.340 0.000 0.000 0.208 138 L C 2.799 179.612 176.870 -0.094 0.000 1.085 138 L CA 1.087 55.902 54.840 -0.042 0.000 0.755 138 L CB -1.230 40.864 42.059 0.059 0.000 0.904 138 L HN 0.275 nan 8.230 nan 0.000 0.435 139 A N 0.776 123.563 122.820 -0.055 0.000 1.930 139 A HA -0.215 4.105 4.320 0.000 0.000 0.217 139 A C 2.233 179.770 177.584 -0.079 0.000 1.175 139 A CA 1.592 53.598 52.037 -0.052 0.000 0.627 139 A CB -0.516 18.468 19.000 -0.026 0.000 0.815 139 A HN 0.615 nan 8.150 nan 0.000 0.443 140 E N -0.395 119.740 120.200 -0.108 0.000 2.268 140 E HA -0.143 4.207 4.350 0.000 0.000 0.195 140 E C 0.625 177.130 176.600 -0.158 0.000 0.995 140 E CA 1.042 57.373 56.400 -0.116 0.000 0.836 140 E CB -0.145 29.496 29.700 -0.099 0.000 0.763 140 E HN 0.491 nan 8.360 nan 0.000 0.491 141 E N 0.566 120.629 120.200 -0.228 0.000 2.403 141 E HA 0.085 4.435 4.350 0.000 0.000 0.188 141 E C -0.192 176.338 176.600 -0.116 0.000 1.056 141 E CA 0.033 56.308 56.400 -0.209 0.000 0.892 141 E CB 0.593 30.096 29.700 -0.328 0.000 1.049 141 E HN 0.199 nan 8.360 nan 0.000 0.465 142 S N -0.238 115.410 115.700 -0.087 0.000 3.482 142 S HA -0.178 4.292 4.470 0.000 0.000 0.294 142 S C 0.392 174.968 174.600 -0.040 0.000 1.244 142 S CA 0.428 58.596 58.200 -0.052 0.000 0.911 142 S CB -1.808 61.367 63.200 -0.041 0.000 1.070 142 S HN 0.279 nan 8.310 nan 0.000 0.614 143 L N 0.397 121.593 121.223 -0.044 0.000 2.400 143 L HA 0.680 5.020 4.340 0.000 0.000 0.264 143 L C 0.374 177.234 176.870 -0.018 0.000 1.061 143 L CA -0.982 53.844 54.840 -0.023 0.000 0.799 143 L CB 1.075 43.125 42.059 -0.014 0.000 1.240 143 L HN 0.042 nan 8.230 nan 0.000 0.461 144 V N 1.552 121.461 119.914 -0.008 0.000 2.305 144 V HA 0.269 4.389 4.120 0.000 0.000 0.275 144 V C -2.332 173.761 176.094 -0.002 0.000 1.020 144 V CA -1.635 60.660 62.300 -0.008 0.000 0.811 144 V CB 0.967 32.785 31.823 -0.009 0.000 1.031 144 V HN 0.546 nan 8.190 nan 0.000 0.439 145 P HA 0.255 nan 4.420 nan 0.000 0.271 145 P C 0.563 177.861 177.300 -0.003 0.000 1.220 145 P CA 0.280 63.382 63.100 0.004 0.000 0.768 145 P CB 1.071 32.774 31.700 0.006 0.000 0.848 146 T N 0.373 114.925 114.554 -0.003 0.000 2.312 146 T HA 0.422 4.772 4.350 0.000 0.000 0.175 146 T C 0.875 175.565 174.700 -0.017 0.000 0.727 146 T CA -0.058 62.032 62.100 -0.018 0.000 1.333 146 T CB -0.775 68.073 68.868 -0.032 0.000 2.928 146 T HN 0.304 nan 8.240 nan 0.000 0.403 147 G N 0.026 108.811 108.800 -0.025 0.000 2.527 147 G HA2 0.451 4.411 3.960 0.000 0.000 0.248 147 G HA3 0.451 4.411 3.960 0.000 0.000 0.248 147 G C -0.619 174.286 174.900 0.008 0.000 1.231 147 G CA -0.329 44.761 45.100 -0.017 0.000 0.838 147 G HN 0.894 nan 8.290 nan 0.000 0.570 148 C N 2.767 122.075 119.300 0.013 0.000 2.535 148 C HA 0.837 5.297 4.460 0.000 0.000 0.319 148 C C -0.679 174.328 174.990 0.029 0.000 1.171 148 C CA -1.018 58.016 59.018 0.027 0.000 1.394 148 C CB 0.873 28.632 27.740 0.032 0.000 1.990 148 C HN 0.750 nan 8.230 nan 0.000 0.466 149 R N 3.134 123.654 120.500 0.033 0.000 2.686 149 R HA 0.722 5.062 4.340 0.000 0.000 0.283 149 R C -0.995 175.323 176.300 0.032 0.000 0.978 149 R CA -0.333 55.785 56.100 0.031 0.000 0.897 149 R CB 2.002 32.318 30.300 0.028 0.000 1.192 149 R HN 0.791 nan 8.270 nan 0.000 0.457 150 S N 1.435 117.153 115.700 0.031 0.000 2.548 150 S HA 0.392 4.862 4.470 0.000 0.000 0.286 150 S C 1.075 175.685 174.600 0.016 0.000 1.098 150 S CA -0.667 57.550 58.200 0.027 0.000 0.930 150 S CB 1.161 64.395 63.200 0.056 0.000 1.070 150 S HN 0.597 nan 8.310 nan 0.000 0.480 151 L N 3.180 124.403 121.223 -0.001 0.000 2.362 151 L HA 0.230 4.570 4.340 0.000 0.000 0.219 151 L C 1.475 178.350 176.870 0.009 0.000 1.134 151 L CA 0.786 55.624 54.840 -0.002 0.000 0.807 151 L CB -1.268 40.781 42.059 -0.018 0.000 0.927 151 L HN 1.032 nan 8.230 nan 0.000 0.447 152 G N 0.392 109.205 108.800 0.020 0.000 2.795 152 G HA2 -0.247 3.713 3.960 0.000 0.000 0.664 152 G HA3 -0.247 3.713 3.960 0.000 0.000 0.664 152 G C -0.412 174.506 174.900 0.031 0.000 1.381 152 G CA -0.767 44.355 45.100 0.036 0.000 0.853 152 G HN 0.052 nan 8.290 nan 0.000 0.545 153 I N 1.030 121.627 120.570 0.045 0.000 2.668 153 I HA 0.252 4.422 4.170 0.000 0.000 0.285 153 I C 0.772 176.902 176.117 0.022 0.000 1.168 153 I CA 0.790 62.115 61.300 0.042 0.000 1.424 153 I CB 0.578 38.609 38.000 0.051 0.000 1.377 153 I HN 0.458 nan 8.210 nan 0.000 0.560 154 T N 5.763 120.324 114.554 0.012 0.000 2.934 154 T HA 0.400 4.750 4.350 0.000 0.000 0.328 154 T C 0.442 175.145 174.700 0.005 0.000 1.068 154 T CA -0.644 61.459 62.100 0.004 0.000 1.018 154 T CB 1.152 70.015 68.868 -0.008 0.000 1.009 154 T HN 0.787 nan 8.240 nan 0.000 0.471 155 G N 1.208 110.013 108.800 0.007 0.000 2.508 155 G HA2 0.387 4.347 3.960 0.000 0.000 0.278 155 G HA3 0.387 4.347 3.960 0.000 0.000 0.278 155 G C 1.282 176.185 174.900 0.005 0.000 1.389 155 G CA -0.600 44.504 45.100 0.007 0.000 1.050 155 G HN 0.470 nan 8.290 nan 0.000 0.522 156 V N 0.306 120.223 119.914 0.005 0.000 2.295 156 V HA -0.128 3.992 4.120 0.000 0.000 0.246 156 V C 2.849 178.945 176.094 0.004 0.000 1.049 156 V CA 2.155 64.457 62.300 0.004 0.000 1.024 156 V CB -0.508 31.318 31.823 0.005 0.000 0.648 156 V HN 0.579 nan 8.190 nan 0.000 0.447 157 E N 0.554 120.756 120.200 0.004 0.000 2.077 157 E HA -0.151 4.199 4.350 0.000 0.000 0.193 157 E C 2.317 178.919 176.600 0.003 0.000 0.989 157 E CA 1.568 57.971 56.400 0.004 0.000 0.800 157 E CB -0.600 29.102 29.700 0.004 0.000 0.746 157 E HN 0.580 nan 8.360 nan 0.000 0.452 158 A N 0.708 123.530 122.820 0.003 0.000 2.014 158 A HA -0.087 4.233 4.320 0.000 0.000 0.218 158 A C 2.127 179.712 177.584 0.001 0.000 1.163 158 A CA 1.185 53.224 52.037 0.003 0.000 0.652 158 A CB -0.334 18.669 19.000 0.004 0.000 0.808 158 A HN 0.143 nan 8.150 nan 0.000 0.449 159 M N 0.124 119.724 119.600 0.000 0.000 2.279 159 M HA -0.011 4.469 4.480 0.000 0.000 0.264 159 M C 2.001 178.301 176.300 -0.001 0.000 1.062 159 M CA 1.222 56.521 55.300 -0.001 0.000 1.099 159 M CB -0.529 32.070 32.600 -0.001 0.000 1.394 159 M HN 0.399 nan 8.290 nan 0.000 0.426 160 A N -0.416 122.405 122.820 0.001 0.000 2.125 160 A HA -0.119 4.201 4.320 0.000 0.000 0.219 160 A C 2.033 179.618 177.584 0.001 0.000 1.156 160 A CA 1.268 53.306 52.037 0.001 0.000 0.671 160 A CB -0.607 18.395 19.000 0.002 0.000 0.794 160 A HN 0.589 nan 8.150 nan 0.000 0.459 161 R N -0.868 119.632 120.500 0.001 0.000 2.359 161 R HA 0.223 4.563 4.340 0.000 0.000 0.231 161 R C -0.762 175.538 176.300 -0.000 0.000 0.913 161 R CA -0.021 56.079 56.100 0.001 0.000 1.075 161 R CB 0.430 30.731 30.300 0.002 0.000 1.087 161 R HN 0.282 nan 8.270 nan 0.000 0.515 162 V N 2.511 122.424 119.914 -0.002 0.000 2.417 162 V HA 0.192 4.312 4.120 0.000 0.000 0.291 162 V C -0.442 175.650 176.094 -0.003 0.000 1.024 162 V CA -0.795 61.503 62.300 -0.003 0.000 0.861 162 V CB 1.580 33.399 31.823 -0.007 0.000 0.985 162 V HN 0.235 nan 8.190 nan 0.000 0.436 163 D N 1.892 122.290 120.400 -0.002 0.000 2.781 163 D HA 0.302 4.942 4.640 0.000 0.000 0.295 163 D C 0.866 177.165 176.300 -0.002 0.000 1.143 163 D CA -0.352 53.647 54.000 -0.002 0.000 1.076 163 D CB 0.962 41.762 40.800 -0.000 0.000 1.444 163 D HN 0.186 nan 8.370 nan 0.000 0.567 164 T N -0.483 114.072 114.554 0.000 0.000 2.720 164 T HA -0.094 4.256 4.350 0.000 0.000 0.268 164 T C 1.839 176.540 174.700 0.001 0.000 1.037 164 T CA 2.283 64.384 62.100 0.002 0.000 1.144 164 T CB -0.615 68.257 68.868 0.007 0.000 0.864 164 T HN 0.577 nan 8.240 nan 0.000 0.444 165 A N 1.280 124.101 122.820 0.001 0.000 1.933 165 A HA -0.132 4.188 4.320 0.000 0.000 0.218 165 A C 2.538 180.122 177.584 0.000 0.000 1.175 165 A CA 2.062 54.099 52.037 0.000 0.000 0.628 165 A CB -1.201 17.799 19.000 0.000 0.000 0.814 165 A HN 0.505 nan 8.150 nan 0.000 0.444 166 T N 0.694 115.247 114.554 -0.000 0.000 2.684 166 T HA -0.119 4.231 4.350 0.000 0.000 0.267 166 T C 1.789 176.488 174.700 -0.001 0.000 1.036 166 T CA 1.531 63.631 62.100 -0.001 0.000 1.148 166 T CB -0.393 68.474 68.868 -0.002 0.000 0.863 166 T HN 0.398 nan 8.240 nan 0.000 0.436 167 L N 0.627 121.848 121.223 -0.003 0.000 2.093 167 L HA -0.042 4.298 4.340 0.000 0.000 0.208 167 L C 2.707 179.576 176.870 -0.002 0.000 1.085 167 L CA 0.784 55.621 54.840 -0.004 0.000 0.755 167 L CB -0.765 41.291 42.059 -0.005 0.000 0.904 167 L HN 0.148 nan 8.230 nan 0.000 0.435 168 V N 0.359 120.272 119.914 -0.002 0.000 2.343 168 V HA -0.324 3.796 4.120 0.000 0.000 0.247 168 V C 2.196 178.290 176.094 0.000 0.000 1.051 168 V CA 2.259 64.556 62.300 -0.005 0.000 1.036 168 V CB -0.470 31.349 31.823 -0.007 0.000 0.654 168 V HN 0.503 nan 8.190 nan 0.000 0.451 169 D N -0.406 119.996 120.400 0.004 0.000 2.117 169 D HA -0.189 4.451 4.640 0.000 0.000 0.197 169 D C 1.997 178.307 176.300 0.017 0.000 0.987 169 D CA 1.173 55.179 54.000 0.010 0.000 0.829 169 D CB -0.099 40.706 40.800 0.008 0.000 0.961 169 D HN 0.265 nan 8.370 nan 0.000 0.460 170 L N 0.228 121.458 121.223 0.013 0.000 1.989 170 L HA -0.176 4.164 4.340 0.000 0.000 0.211 170 L C 2.256 179.142 176.870 0.028 0.000 1.071 170 L CA 1.710 56.559 54.840 0.016 0.000 0.749 170 L CB -0.758 41.305 42.059 0.006 0.000 0.890 170 L HN 0.277 nan 8.230 nan 0.000 0.431 171 C N -1.807 117.507 119.300 0.023 0.000 2.413 171 C HA -0.145 4.315 4.460 0.000 0.000 0.276 171 C C 2.732 177.762 174.990 0.065 0.000 1.248 171 C CA 0.908 59.946 59.018 0.033 0.000 1.742 171 C CB -0.946 26.796 27.740 0.004 0.000 2.017 171 C HN 0.507 nan 8.230 nan 0.000 0.481 172 V N 0.663 120.607 119.914 0.050 0.000 2.358 172 V HA -0.203 3.917 4.120 0.000 0.000 0.246 172 V C 2.578 178.745 176.094 0.121 0.000 1.047 172 V CA 1.867 64.215 62.300 0.081 0.000 1.035 172 V CB -0.625 31.224 31.823 0.043 0.000 0.658 172 V HN 0.496 nan 8.190 nan 0.000 0.452 173 R N 0.064 120.609 120.500 0.075 0.000 2.096 173 R HA -0.104 4.236 4.340 0.000 0.000 0.235 173 R C 2.427 178.765 176.300 0.063 0.000 1.127 173 R CA 1.441 57.577 56.100 0.060 0.000 0.968 173 R CB -0.589 29.733 30.300 0.037 0.000 0.861 173 R HN 0.538 nan 8.270 nan 0.000 0.440 174 A N 0.610 123.474 122.820 0.075 0.000 1.902 174 A HA -0.194 4.126 4.320 0.000 0.000 0.217 174 A C 1.954 179.591 177.584 0.087 0.000 1.181 174 A CA 1.141 53.219 52.037 0.069 0.000 0.623 174 A CB -0.586 18.456 19.000 0.070 0.000 0.818 174 A HN 0.366 nan 8.150 nan 0.000 0.443 175 F N 0.825 120.771 119.950 -0.006 0.000 2.113 175 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 175 F C 2.174 177.970 175.800 -0.007 0.000 1.103 175 F CA 2.049 60.044 58.000 -0.008 0.000 1.248 175 F CB -0.272 38.722 39.000 -0.011 0.000 0.999 175 F HN 0.334 nan 8.300 nan 0.000 0.475 176 E N 0.081 120.320 120.200 0.064 0.000 2.204 176 E HA -0.191 4.159 4.350 0.000 0.000 0.195 176 E C 2.212 178.753 176.600 -0.098 0.000 0.990 176 E CA 0.783 57.163 56.400 -0.033 0.000 0.821 176 E CB -0.337 29.395 29.700 0.052 0.000 0.750 176 E HN 0.504 nan 8.360 nan 0.000 0.477 177 A N 0.780 123.557 122.820 -0.072 0.000 2.067 177 A HA 0.111 4.431 4.320 0.000 0.000 0.219 177 A C 1.425 178.938 177.584 -0.117 0.000 1.158 177 A CA 1.238 53.233 52.037 -0.070 0.000 0.661 177 A CB 0.174 19.154 19.000 -0.033 0.000 0.801 177 A HN 0.175 nan 8.150 nan 0.000 0.452 178 A N -0.641 122.054 122.820 -0.208 0.000 3.307 178 A HA 0.561 4.881 4.320 0.000 0.000 0.289 178 A C -2.126 175.169 177.584 -0.482 0.000 1.138 178 A CA -0.591 51.300 52.037 -0.244 0.000 0.860 178 A CB 0.465 19.371 19.000 -0.156 0.000 1.318 178 A HN 0.110 nan 8.150 nan 0.000 0.551 179 P HA -0.019 nan 4.420 nan 0.000 0.247 179 P C -0.145 176.824 177.300 -0.551 0.000 1.225 179 P CA 0.931 63.523 63.100 -0.848 0.000 0.768 179 P CB 0.020 31.479 31.700 -0.403 0.000 1.020 180 D N -1.888 118.318 120.400 -0.324 0.000 2.559 180 D HA 0.082 4.722 4.640 0.000 0.000 0.234 180 D C -0.108 176.154 176.300 -0.064 0.000 1.226 180 D CA -0.505 53.418 54.000 -0.128 0.000 0.830 180 D CB -0.430 40.324 40.800 -0.078 0.000 1.028 180 D HN -0.139 nan 8.370 nan 0.000 0.492 181 S N 0.436 116.088 115.700 -0.079 0.000 2.592 181 S HA 0.098 4.568 4.470 0.000 0.000 0.271 181 S C 0.737 175.446 174.600 0.182 0.000 1.326 181 S CA -0.575 57.665 58.200 0.067 0.000 1.024 181 S CB 1.501 64.764 63.200 0.106 0.000 0.921 181 S HN 0.123 nan 8.310 nan 0.000 0.527 182 D N 0.803 121.268 120.400 0.109 0.000 2.289 182 D HA 0.206 4.846 4.640 0.000 0.000 0.207 182 D C 0.961 177.303 176.300 0.070 0.000 0.966 182 D CA 0.628 54.677 54.000 0.081 0.000 0.868 182 D CB 0.184 41.007 40.800 0.038 0.000 0.943 182 D HN 0.648 nan 8.370 nan 0.000 0.514 183 G N -0.338 108.514 108.800 0.086 0.000 2.548 183 G HA2 0.564 4.524 3.960 0.000 0.000 0.301 183 G HA3 0.564 4.524 3.960 0.000 0.000 0.301 183 G C -1.755 173.184 174.900 0.065 0.000 1.349 183 G CA -0.767 44.356 45.100 0.039 0.000 0.792 183 G HN 0.001 nan 8.290 nan 0.000 0.481 184 I N 0.160 120.741 120.570 0.018 0.000 2.533 184 I HA 0.417 4.587 4.170 0.000 0.000 0.290 184 I C -1.150 174.968 176.117 0.002 0.000 1.056 184 I CA -0.868 60.450 61.300 0.031 0.000 1.057 184 I CB 2.285 40.297 38.000 0.021 0.000 1.240 184 I HN 0.385 nan 8.210 nan 0.000 0.423 185 L N 7.395 128.627 121.223 0.016 0.000 2.276 185 L HA 0.535 4.875 4.340 0.000 0.000 0.286 185 L C -1.157 175.720 176.870 0.011 0.000 1.024 185 L CA -0.369 54.476 54.840 0.010 0.000 0.826 185 L CB 1.215 43.285 42.059 0.018 0.000 1.211 185 L HN 0.525 nan 8.230 nan 0.000 0.422 186 L N 4.722 125.948 121.223 0.004 0.000 2.275 186 L HA 0.669 5.009 4.340 0.000 0.000 0.288 186 L C -0.348 176.526 176.870 0.007 0.000 1.046 186 L CA 0.516 55.357 54.840 0.002 0.000 0.805 186 L CB 1.451 43.509 42.059 -0.001 0.000 1.193 186 L HN 0.720 nan 8.230 nan 0.000 0.426 187 S N 5.260 120.953 115.700 -0.012 0.000 2.721 187 S HA 0.753 5.223 4.470 0.000 0.000 0.264 187 S C -1.031 173.503 174.600 -0.111 0.000 1.161 187 S CA -0.340 57.854 58.200 -0.009 0.000 1.113 187 S CB -0.011 63.222 63.200 0.055 0.000 1.079 187 S HN 1.014 nan 8.310 nan 0.000 0.479 188 C N 1.193 120.446 119.300 -0.078 0.000 3.307 188 C HA 0.883 5.343 4.460 0.000 0.000 0.333 188 C C 0.821 175.786 174.990 -0.042 0.000 1.291 188 C CA -0.174 58.770 59.018 -0.123 0.000 1.273 188 C CB 0.905 28.555 27.740 -0.151 0.000 1.580 188 C HN 0.844 nan 8.230 nan 0.000 0.481 189 G N -0.496 108.285 108.800 -0.032 0.000 3.596 189 G HA2 0.473 4.433 3.960 0.000 0.000 0.274 189 G HA3 0.473 4.433 3.960 0.000 0.000 0.274 189 G C 0.874 175.773 174.900 -0.001 0.000 1.007 189 G CA 0.607 45.709 45.100 0.003 0.000 0.825 189 G HN 1.580 nan 8.290 nan 0.000 0.508 190 G N 0.029 108.819 108.800 -0.015 0.000 2.939 190 G HA2 0.408 4.368 3.960 0.000 0.000 0.210 190 G HA3 0.408 4.368 3.960 0.000 0.000 0.210 190 G C 0.022 174.917 174.900 -0.008 0.000 1.160 190 G CA 0.234 45.328 45.100 -0.009 0.000 0.770 190 G HN 0.350 nan 8.290 nan 0.000 0.543 191 L N -0.022 121.195 121.223 -0.011 0.000 2.393 191 L HA 0.565 4.905 4.340 0.000 0.000 0.260 191 L C -0.747 176.115 176.870 -0.013 0.000 1.002 191 L CA -0.880 53.954 54.840 -0.010 0.000 0.818 191 L CB 2.055 44.107 42.059 -0.012 0.000 1.369 191 L HN -0.091 nan 8.230 nan 0.000 0.412 192 L N 2.448 123.661 121.223 -0.016 0.000 2.462 192 L HA 0.220 4.560 4.340 0.000 0.000 0.272 192 L C 0.986 177.842 176.870 -0.024 0.000 1.166 192 L CA 0.502 55.325 54.840 -0.029 0.000 0.880 192 L CB 0.790 42.826 42.059 -0.038 0.000 1.142 192 L HN 0.894 nan 8.230 nan 0.000 0.473 193 T N -0.785 113.754 114.554 -0.025 0.000 2.985 193 T HA 0.037 4.387 4.350 0.000 0.000 0.254 193 T C 1.452 176.154 174.700 0.003 0.000 1.021 193 T CA -0.280 61.816 62.100 -0.006 0.000 0.957 193 T CB 0.138 69.010 68.868 0.006 0.000 1.047 193 T HN 0.367 nan 8.240 nan 0.000 0.511 194 L N 2.207 123.409 121.223 -0.035 0.000 2.127 194 L HA -0.004 4.336 4.340 0.000 0.000 0.211 194 L C 1.744 178.661 176.870 0.079 0.000 1.089 194 L CA 1.773 56.589 54.840 -0.041 0.000 0.757 194 L CB -0.584 41.308 42.059 -0.279 0.000 0.899 194 L HN 0.134 nan 8.230 nan 0.000 0.434 195 D N -0.774 119.668 120.400 0.069 0.000 2.224 195 D HA -0.067 4.573 4.640 0.000 0.000 0.205 195 D C 2.197 178.541 176.300 0.074 0.000 0.965 195 D CA 1.142 55.210 54.000 0.113 0.000 0.852 195 D CB 0.041 40.885 40.800 0.073 0.000 0.947 195 D HN 0.450 nan 8.370 nan 0.000 0.494 196 A N 0.603 123.450 122.820 0.046 0.000 1.969 196 A HA -0.122 4.198 4.320 0.000 0.000 0.218 196 A C 2.289 179.887 177.584 0.023 0.000 1.169 196 A CA 0.675 52.727 52.037 0.025 0.000 0.635 196 A CB -0.560 18.447 19.000 0.012 0.000 0.810 196 A HN 0.201 nan 8.150 nan 0.000 0.445 197 I N 0.462 121.061 120.570 0.048 0.000 2.099 197 I HA -0.182 3.988 4.170 0.000 0.000 0.239 197 I C -0.346 175.774 176.117 0.006 0.000 1.066 197 I CA 1.715 63.034 61.300 0.031 0.000 1.324 197 I CB -1.348 36.696 38.000 0.073 0.000 1.037 197 I HN 0.254 nan 8.210 nan 0.000 0.401 198 P HA -0.151 nan 4.420 nan 0.000 0.221 198 P C 1.341 178.620 177.300 -0.034 0.000 1.150 198 P CA 1.439 64.528 63.100 -0.018 0.000 0.800 198 P CB 0.025 31.706 31.700 -0.032 0.000 0.787 199 E N 0.586 120.774 120.200 -0.021 0.000 2.077 199 E HA -0.122 4.228 4.350 0.000 0.000 0.193 199 E C 1.932 178.506 176.600 -0.044 0.000 0.989 199 E CA 1.144 57.527 56.400 -0.029 0.000 0.800 199 E CB -1.278 28.413 29.700 -0.015 0.000 0.746 199 E HN -0.066 nan 8.360 nan 0.000 0.452 200 V N 1.101 120.986 119.914 -0.047 0.000 2.343 200 V HA -0.237 3.883 4.120 0.000 0.000 0.247 200 V C 2.145 178.173 176.094 -0.110 0.000 1.051 200 V CA 2.267 64.523 62.300 -0.074 0.000 1.036 200 V CB -0.561 31.222 31.823 -0.068 0.000 0.654 200 V HN 0.324 nan 8.190 nan 0.000 0.451 201 E N -0.153 119.986 120.200 -0.101 0.000 2.106 201 E HA -0.235 4.115 4.350 0.000 0.000 0.192 201 E C 2.413 178.949 176.600 -0.107 0.000 0.984 201 E CA 1.008 57.336 56.400 -0.119 0.000 0.806 201 E CB -0.204 29.434 29.700 -0.103 0.000 0.750 201 E HN 0.456 nan 8.360 nan 0.000 0.458 202 R N 1.252 121.702 120.500 -0.083 0.000 2.075 202 R HA -0.102 4.238 4.340 0.000 0.000 0.232 202 R C 2.211 178.467 176.300 -0.074 0.000 1.126 202 R CA 1.206 57.263 56.100 -0.071 0.000 0.963 202 R CB 0.069 30.335 30.300 -0.056 0.000 0.858 202 R HN 0.045 nan 8.270 nan 0.000 0.435 203 R N -0.200 120.252 120.500 -0.080 0.000 2.073 203 R HA -0.015 4.325 4.340 0.000 0.000 0.229 203 R C 2.143 178.378 176.300 -0.108 0.000 1.120 203 R CA 1.237 57.292 56.100 -0.076 0.000 0.967 203 R CB -0.005 30.259 30.300 -0.060 0.000 0.862 203 R HN 0.269 nan 8.270 nan 0.000 0.436 204 L N -1.784 119.331 121.223 -0.180 0.000 2.515 204 L HA 0.295 4.635 4.340 0.000 0.000 0.223 204 L C 1.178 177.883 176.870 -0.276 0.000 1.079 204 L CA 0.351 55.008 54.840 -0.305 0.000 0.857 204 L CB 0.331 42.036 42.059 -0.591 0.000 1.050 204 L HN 0.412 nan 8.230 nan 0.000 0.476 205 G N 1.560 110.240 108.800 -0.199 0.000 2.153 205 G HA2 -0.241 3.719 3.960 0.000 0.000 0.252 205 G HA3 -0.241 3.719 3.960 0.000 0.000 0.252 205 G C 0.161 174.964 174.900 -0.161 0.000 0.994 205 G CA 0.377 45.390 45.100 -0.145 0.000 0.698 205 G HN 0.309 nan 8.290 nan 0.000 0.521 206 V N -3.402 116.370 119.914 -0.236 0.000 2.864 206 V HA 0.932 5.052 4.120 0.000 0.000 0.314 206 V C -2.347 173.648 176.094 -0.165 0.000 1.073 206 V CA -2.936 59.250 62.300 -0.189 0.000 0.956 206 V CB 2.205 33.900 31.823 -0.213 0.000 1.023 206 V HN 0.025 nan 8.190 nan 0.000 0.435 207 P HA 0.403 nan 4.420 nan 0.000 0.271 207 P C -0.833 176.391 177.300 -0.127 0.000 1.218 207 P CA -0.131 62.891 63.100 -0.130 0.000 0.780 207 P CB 1.024 32.649 31.700 -0.125 0.000 0.901 208 V N 3.414 123.242 119.914 -0.144 0.000 2.495 208 V HA 0.304 4.424 4.120 0.000 0.000 0.298 208 V C -0.029 175.961 176.094 -0.175 0.000 1.031 208 V CA -0.681 61.545 62.300 -0.123 0.000 0.871 208 V CB 2.227 33.993 31.823 -0.094 0.000 0.988 208 V HN 0.206 nan 8.190 nan 0.000 0.432 209 V N 3.607 123.440 119.914 -0.135 0.000 2.347 209 V HA 0.424 4.544 4.120 0.000 0.000 0.280 209 V C 0.253 176.316 176.094 -0.052 0.000 1.021 209 V CA -0.157 62.053 62.300 -0.151 0.000 0.847 209 V CB 1.797 33.552 31.823 -0.114 0.000 0.990 209 V HN 0.881 nan 8.190 nan 0.000 0.444 210 S N 2.907 118.602 115.700 -0.008 0.000 2.442 210 S HA 0.263 4.733 4.470 0.000 0.000 0.297 210 S C 1.412 176.075 174.600 0.106 0.000 1.131 210 S CA -0.008 58.225 58.200 0.055 0.000 1.092 210 S CB 1.430 64.676 63.200 0.077 0.000 0.998 210 S HN 0.984 nan 8.310 nan 0.000 0.478 211 S N 4.273 120.029 115.700 0.093 0.000 2.382 211 S HA -0.092 4.378 4.470 0.000 0.000 0.228 211 S C 1.888 176.578 174.600 0.150 0.000 1.027 211 S CA 1.429 59.705 58.200 0.126 0.000 0.991 211 S CB -0.673 62.596 63.200 0.115 0.000 0.823 211 S HN 0.608 nan 8.310 nan 0.000 0.469 212 S N 3.508 119.278 115.700 0.116 0.000 2.354 212 S HA -0.012 4.458 4.470 0.000 0.000 0.219 212 S C -0.338 174.342 174.600 0.133 0.000 1.035 212 S CA 1.591 59.853 58.200 0.104 0.000 1.037 212 S CB -1.328 61.905 63.200 0.055 0.000 0.956 212 S HN 0.598 nan 8.310 nan 0.000 0.428 213 P HA 0.030 nan 4.420 nan 0.000 0.219 213 P C 1.187 178.671 177.300 0.307 0.000 1.150 213 P CA 1.350 64.506 63.100 0.093 0.000 0.814 213 P CB -0.126 31.549 31.700 -0.042 0.000 0.787 214 A N 0.672 123.763 122.820 0.453 0.000 1.972 214 A HA -0.065 4.255 4.320 0.000 0.000 0.219 214 A C 2.606 180.516 177.584 0.543 0.000 1.169 214 A CA 1.963 54.344 52.037 0.573 0.000 0.635 214 A CB -1.937 17.274 19.000 0.351 0.000 0.810 214 A HN 0.295 nan 8.150 nan 0.000 0.446 215 G N -1.442 107.565 108.800 0.344 0.000 2.442 215 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 215 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 215 G C 1.463 176.488 174.900 0.209 0.000 1.141 215 G CA 1.090 46.335 45.100 0.242 0.000 0.763 215 G HN 0.475 nan 8.290 nan 0.000 0.554 216 F N -0.269 119.748 119.950 0.112 0.000 2.084 216 F HA 0.019 4.546 4.527 0.000 0.000 0.296 216 F C 2.421 178.261 175.800 0.065 0.000 1.111 216 F CA 1.624 59.644 58.000 0.034 0.000 1.224 216 F CB -0.202 38.793 39.000 -0.009 0.000 0.991 216 F HN 0.279 nan 8.300 nan 0.000 0.471 217 W N 1.704 123.210 121.300 0.343 0.000 2.304 217 W HA -0.339 4.321 4.660 -0.000 0.000 0.315 217 W C 2.172 178.788 176.519 0.162 0.000 1.233 217 W CA 2.395 59.931 57.345 0.318 0.000 1.261 217 W CB -0.842 28.905 29.460 0.479 0.000 1.150 217 W HN 0.228 nan 8.180 nan 0.000 0.494 218 D N -0.136 120.285 120.400 0.036 0.000 2.097 218 D HA -0.214 4.426 4.640 0.000 0.000 0.195 218 D C 2.294 178.434 176.300 -0.268 0.000 0.989 218 D CA 2.598 56.424 54.000 -0.290 0.000 0.827 218 D CB -0.687 40.130 40.800 0.028 0.000 0.966 218 D HN 0.154 nan 8.370 nan 0.000 0.456 219 A N -0.131 122.575 122.820 -0.189 0.000 1.940 219 A HA -0.125 4.195 4.320 0.000 0.000 0.219 219 A C 2.520 179.929 177.584 -0.293 0.000 1.176 219 A CA 1.664 53.555 52.037 -0.243 0.000 0.631 219 A CB -0.859 17.954 19.000 -0.311 0.000 0.814 219 A HN 0.237 nan 8.150 nan 0.000 0.446 220 V N -0.069 119.639 119.914 -0.343 0.000 2.295 220 V HA -0.287 3.833 4.120 0.000 0.000 0.246 220 V C 2.643 178.572 176.094 -0.274 0.000 1.049 220 V CA 2.343 64.435 62.300 -0.346 0.000 1.024 220 V CB -0.811 30.710 31.823 -0.503 0.000 0.648 220 V HN 0.551 nan 8.190 nan 0.000 0.447 221 R N -0.628 119.667 120.500 -0.342 0.000 2.096 221 R HA -0.138 4.202 4.340 0.000 0.000 0.235 221 R C 2.207 178.378 176.300 -0.215 0.000 1.127 221 R CA 1.330 57.251 56.100 -0.298 0.000 0.968 221 R CB -0.534 29.487 30.300 -0.464 0.000 0.861 221 R HN 0.344 nan 8.270 nan 0.000 0.440 222 L N 0.724 121.814 121.223 -0.220 0.000 2.017 222 L HA -0.075 4.265 4.340 0.000 0.000 0.208 222 L C 2.189 178.984 176.870 -0.126 0.000 1.073 222 L CA 1.931 56.678 54.840 -0.154 0.000 0.745 222 L CB -0.646 41.328 42.059 -0.141 0.000 0.894 222 L HN 0.141 nan 8.230 nan 0.000 0.432 223 A N -1.106 121.628 122.820 -0.142 0.000 2.067 223 A HA 0.172 4.492 4.320 0.000 0.000 0.219 223 A C 1.916 179.447 177.584 -0.089 0.000 1.158 223 A CA 1.141 53.111 52.037 -0.113 0.000 0.661 223 A CB -1.061 17.862 19.000 -0.128 0.000 0.801 223 A HN 0.880 nan 8.150 nan 0.000 0.452 224 G N -2.439 106.303 108.800 -0.096 0.000 2.184 224 G HA2 -0.217 3.743 3.960 0.000 0.000 0.264 224 G HA3 -0.217 3.743 3.960 0.000 0.000 0.264 224 G C 1.436 176.309 174.900 -0.045 0.000 0.975 224 G CA 0.953 46.013 45.100 -0.066 0.000 0.642 224 G HN 1.368 nan 8.290 nan 0.000 0.536 225 G N -0.007 108.763 108.800 -0.050 0.000 2.505 225 G HA2 0.272 4.232 3.960 0.000 0.000 0.220 225 G HA3 0.272 4.232 3.960 0.000 0.000 0.220 225 G C 2.102 177.005 174.900 0.005 0.000 1.145 225 G CA 2.382 47.470 45.100 -0.021 0.000 0.761 225 G HN 2.243 nan 8.290 nan 0.000 0.571 226 G N -1.499 107.309 108.800 0.012 0.000 2.201 226 G HA2 0.184 4.144 3.960 0.000 0.000 0.212 226 G HA3 0.184 4.144 3.960 0.000 0.000 0.212 226 G C 0.562 175.515 174.900 0.088 0.000 0.994 226 G CA 0.646 45.772 45.100 0.043 0.000 0.644 226 G HN 1.558 nan 8.290 nan 0.000 0.508 227 A N 0.877 123.759 122.820 0.104 0.000 2.546 227 A HA 0.494 4.814 4.320 0.000 0.000 0.243 227 A C 0.752 178.532 177.584 0.326 0.000 1.063 227 A CA 1.295 53.452 52.037 0.201 0.000 0.757 227 A CB 0.060 19.191 19.000 0.218 0.000 0.991 227 A HN 1.280 nan 8.150 nan 0.000 0.503 228 K N 2.274 122.844 120.400 0.284 0.000 2.138 228 K HA 0.714 5.034 4.320 0.000 0.000 0.263 228 K C -0.074 176.595 176.600 0.115 0.000 0.965 228 K CA -0.213 56.225 56.287 0.252 0.000 0.868 228 K CB 1.649 34.238 32.500 0.148 0.000 1.083 228 K HN 0.673 nan 8.250 nan 0.000 0.443 229 A N 3.297 126.115 122.820 -0.005 0.000 2.445 229 A HA 0.160 4.480 4.320 0.000 0.000 0.242 229 A C -0.103 177.376 177.584 -0.174 0.000 1.075 229 A CA -0.477 51.311 52.037 -0.415 0.000 0.777 229 A CB 0.098 18.942 19.000 -0.261 0.000 1.013 229 A HN 0.824 nan 8.150 nan 0.000 0.493 230 R N 1.881 122.254 120.500 -0.213 0.000 2.590 230 R HA 0.220 4.560 4.340 0.000 0.000 0.274 230 R C -2.194 174.142 176.300 0.062 0.000 1.061 230 R CA -0.986 55.092 56.100 -0.036 0.000 1.081 230 R CB 0.090 30.394 30.300 0.006 0.000 0.984 230 R HN 0.581 nan 8.270 nan 0.000 0.448 231 P HA 0.099 nan 4.420 nan 0.000 0.276 231 P C 0.285 177.481 177.300 -0.173 0.000 1.252 231 P CA -0.055 63.033 63.100 -0.019 0.000 0.802 231 P CB 0.972 32.650 31.700 -0.036 0.000 1.035 232 G N -0.077 108.590 108.800 -0.221 0.000 2.192 232 G HA2 -0.210 3.750 3.960 0.000 0.000 0.193 232 G HA3 -0.210 3.750 3.960 0.000 0.000 0.193 232 G C -0.200 174.377 174.900 -0.539 0.000 0.999 232 G CA -0.356 44.484 45.100 -0.435 0.000 0.659 232 G HN 0.459 nan 8.290 nan 0.000 0.503 233 Y N 1.083 121.396 120.300 0.022 0.000 2.734 233 Y HA 0.521 5.071 4.550 0.000 0.000 0.278 233 Y C 1.242 177.193 175.900 0.085 0.000 1.108 233 Y CA -0.018 58.123 58.100 0.068 0.000 1.211 233 Y CB 0.808 39.325 38.460 0.095 0.000 1.182 233 Y HN 1.163 nan 8.280 nan 0.000 0.547 234 G N 0.001 108.843 108.800 0.071 0.000 2.570 234 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 234 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 234 G C 0.371 175.212 174.900 -0.098 0.000 1.257 234 G CA -0.454 44.622 45.100 -0.040 0.000 0.846 234 G HN 0.270 nan 8.290 nan 0.000 0.627 235 R N -0.158 120.256 120.500 -0.144 0.000 2.091 235 R HA -0.101 4.239 4.340 0.000 0.000 0.238 235 R C 2.721 178.900 176.300 -0.201 0.000 1.136 235 R CA 2.290 58.306 56.100 -0.140 0.000 0.959 235 R CB -0.296 29.926 30.300 -0.130 0.000 0.856 235 R HN 0.677 nan 8.270 nan 0.000 0.437 236 L N 0.341 121.336 121.223 -0.380 0.000 1.976 236 L HA -0.139 4.201 4.340 0.000 0.000 0.209 236 L C 1.849 178.434 176.870 -0.475 0.000 1.071 236 L CA 1.864 56.362 54.840 -0.570 0.000 0.746 236 L CB -0.713 40.752 42.059 -0.989 0.000 0.890 236 L HN 0.103 nan 8.230 nan 0.000 0.432 237 F N -0.159 119.660 119.950 -0.217 0.000 2.407 237 F HA -0.071 4.456 4.527 0.000 0.000 0.299 237 F C 2.228 178.007 175.800 -0.035 0.000 1.097 237 F CA 0.704 58.626 58.000 -0.130 0.000 1.422 237 F CB -1.148 37.799 39.000 -0.088 0.000 1.067 237 F HN 0.188 nan 8.300 nan 0.000 0.539 238 D N 0.163 120.617 120.400 0.091 0.000 2.183 238 D HA -0.107 4.533 4.640 0.000 0.000 0.203 238 D C 1.803 178.136 176.300 0.055 0.000 0.969 238 D CA 1.047 55.081 54.000 0.056 0.000 0.842 238 D CB -0.232 40.572 40.800 0.006 0.000 0.957 238 D HN 0.373 nan 8.370 nan 0.000 0.484 239 E N -0.072 120.150 120.200 0.037 0.000 2.478 239 E HA -0.022 4.328 4.350 0.000 0.000 0.194 239 E C 1.887 178.563 176.600 0.126 0.000 1.045 239 E CA 0.102 56.535 56.400 0.054 0.000 0.868 239 E CB 0.282 29.992 29.700 0.016 0.000 0.885 239 E HN 0.157 nan 8.360 nan 0.000 0.505 240 S N -0.155 115.663 115.700 0.197 0.000 2.383 240 S HA -0.006 4.464 4.470 0.000 0.000 0.227 240 S C 1.005 175.758 174.600 0.256 0.000 1.026 240 S CA 0.766 59.174 58.200 0.347 0.000 0.981 240 S CB 0.218 63.771 63.200 0.588 0.000 0.818 240 S HN 0.177 nan 8.310 nan 0.000 0.472 241 G N 0.000 108.911 108.800 0.186 0.000 5.446 241 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 241 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 241 G CA 0.000 45.182 45.100 0.137 0.000 0.502 241 G HN 0.000 nan 8.290 nan 0.000 0.925