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 3lfx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESVYLFSSG TLKRKANTIC LETESGRKYI PVENVMDIKV FGEVDLNKRF DATA SEQUENCE LEFLSQKRIP IHFFNREGYY VGTFYPREYL NSGFLILKQA EHYINQEKRM DATA SEQUENCE LIAREIVSRS FQNMVDFLKK RKVRADSLTR YKKKAEEASN VSELMGIEGN DATA SEQUENCE AREEYYSMID SLVSDERXXX XXXXXRPPKN FANTLISFGN SLLYTTVLSL DATA SEQUENCE IYQTHLDPRI GYLHETNFRR FSLNLDIAEL FKPAVVDRLF LNLVNTRQIN DATA SEQUENCE EKHFDEISEG LMLNDEGKSL FVKNYEQALR ETVXXXXXXX XVSMRSLIKM DATA SEQUENCE ELHKLEKHLI GEQVF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 E N 1.217 121.435 120.200 0.029 0.000 2.343 2 E HA 0.468 4.845 4.350 0.044 0.000 0.269 2 E C -0.330 176.294 176.600 0.040 0.000 1.047 2 E CA -0.193 56.236 56.400 0.048 0.000 0.874 2 E CB 1.891 31.626 29.700 0.058 0.000 1.033 2 E HN 0.480 nan 8.360 nan 0.000 0.409 3 S N 1.758 117.497 115.700 0.065 0.000 2.472 3 S HA 0.386 4.883 4.470 0.044 0.000 0.303 3 S C -0.792 173.785 174.600 -0.037 0.000 1.099 3 S CA -0.743 57.453 58.200 -0.006 0.000 1.077 3 S CB 1.011 64.223 63.200 0.020 0.000 1.031 3 S HN 0.233 nan 8.310 nan 0.000 0.487 4 V N 5.504 125.319 119.914 -0.164 0.000 2.483 4 V HA 0.483 4.629 4.120 0.044 0.000 0.295 4 V C -1.290 174.623 176.094 -0.301 0.000 1.035 4 V CA -0.526 61.723 62.300 -0.085 0.000 0.896 4 V CB 1.056 32.867 31.823 -0.020 0.000 0.986 4 V HN 0.901 nan 8.190 nan 0.000 0.447 5 Y N 4.709 125.050 120.300 0.068 0.000 2.364 5 Y HA 0.660 5.229 4.550 0.032 0.000 0.340 5 Y C -0.098 175.744 175.900 -0.095 0.000 0.975 5 Y CA -0.776 57.324 58.100 -0.001 0.000 1.089 5 Y CB 1.673 40.164 38.460 0.051 0.000 1.192 5 Y HN 0.375 nan 8.280 nan 0.000 0.454 6 L N 4.430 125.613 121.223 -0.066 0.000 2.345 6 L HA 0.353 4.719 4.340 0.044 0.000 0.274 6 L C -0.462 176.363 176.870 -0.076 0.000 0.999 6 L CA -0.237 54.581 54.840 -0.036 0.000 0.849 6 L CB 0.759 42.815 42.059 -0.005 0.000 1.220 6 L HN 0.729 nan 8.230 nan 0.000 0.422 7 F N -0.546 119.571 119.950 0.278 0.000 2.698 7 F HA 0.134 4.687 4.527 0.044 0.000 0.295 7 F C 1.509 177.397 175.800 0.146 0.000 1.124 7 F CA 0.076 58.211 58.000 0.225 0.000 1.426 7 F CB 0.339 39.405 39.000 0.111 0.000 1.120 7 F HN 0.316 nan 8.300 nan 0.000 0.583 8 S N 0.083 115.934 115.700 0.250 0.000 2.584 8 S HA 0.322 4.818 4.470 0.044 0.000 0.273 8 S C 0.300 174.965 174.600 0.107 0.000 1.311 8 S CA -0.588 57.706 58.200 0.155 0.000 1.034 8 S CB 0.861 64.128 63.200 0.113 0.000 0.939 8 S HN 0.007 nan 8.310 nan 0.000 0.513 9 S N 1.703 117.452 115.700 0.083 0.000 2.537 9 S HA 0.777 5.273 4.470 0.044 0.000 0.275 9 S C 0.610 175.222 174.600 0.019 0.000 1.272 9 S CA -0.378 57.856 58.200 0.055 0.000 1.050 9 S CB 1.240 64.472 63.200 0.053 0.000 0.961 9 S HN 0.989 nan 8.310 nan 0.000 0.496 10 G N 1.371 110.168 108.800 -0.004 0.000 2.356 10 G HA2 0.422 4.408 3.960 0.044 0.000 0.281 10 G HA3 0.422 4.408 3.960 0.044 0.000 0.281 10 G C -1.475 173.384 174.900 -0.068 0.000 1.246 10 G CA -0.671 44.407 45.100 -0.036 0.000 0.889 10 G HN 0.568 nan 8.290 nan 0.000 0.486 11 T N 1.069 115.564 114.554 -0.099 0.000 2.794 11 T HA 0.612 4.989 4.350 0.044 0.000 0.280 11 T C -0.121 174.451 174.700 -0.214 0.000 0.987 11 T CA -0.165 61.852 62.100 -0.140 0.000 0.993 11 T CB 1.173 69.971 68.868 -0.116 0.000 0.939 11 T HN 0.425 nan 8.240 nan 0.000 0.449 12 L N 4.036 125.055 121.223 -0.340 0.000 2.264 12 L HA 0.578 4.945 4.340 0.044 0.000 0.289 12 L C 0.330 176.836 176.870 -0.606 0.000 1.044 12 L CA -0.683 53.805 54.840 -0.586 0.000 0.807 12 L CB 0.582 42.006 42.059 -1.058 0.000 1.192 12 L HN 0.563 nan 8.230 nan 0.000 0.425 13 K N 2.094 122.291 120.400 -0.339 0.000 2.512 13 K HA 0.552 4.899 4.320 0.044 0.000 0.263 13 K C -0.811 175.809 176.600 0.033 0.000 0.966 13 K CA -1.163 55.054 56.287 -0.117 0.000 0.851 13 K CB 2.077 34.521 32.500 -0.093 0.000 1.395 13 K HN 0.646 nan 8.250 nan 0.000 0.440 14 R N 0.157 120.671 120.500 0.023 0.000 2.389 14 R HA 0.362 4.729 4.340 0.044 0.000 0.295 14 R C 1.016 177.201 176.300 -0.192 0.000 1.075 14 R CA 0.782 56.701 56.100 -0.302 0.000 1.005 14 R CB 0.905 30.692 30.300 -0.856 0.000 0.987 14 R HN 0.903 nan 8.270 nan 0.000 0.452 15 K N 3.308 123.639 120.400 -0.114 0.000 2.078 15 K HA 0.126 4.473 4.320 0.044 0.000 0.203 15 K C 1.336 177.914 176.600 -0.036 0.000 1.043 15 K CA 1.236 57.526 56.287 0.006 0.000 0.960 15 K CB -0.229 32.379 32.500 0.179 0.000 0.761 15 K HN 0.812 nan 8.250 nan 0.000 0.448 16 A N -1.250 121.534 122.820 -0.060 0.000 1.713 16 A HA 0.261 4.608 4.320 0.044 0.000 0.164 16 A C 0.504 178.068 177.584 -0.033 0.000 1.618 16 A CA 0.589 52.599 52.037 -0.044 0.000 1.267 16 A CB 0.441 19.434 19.000 -0.011 0.000 1.054 16 A HN 0.290 nan 8.150 nan 0.000 0.713 17 N N 0.862 119.583 118.700 0.035 0.000 2.642 17 N HA 0.295 5.062 4.740 0.044 0.000 0.308 17 N C -1.045 174.598 175.510 0.221 0.000 1.914 17 N CA 0.705 53.851 53.050 0.161 0.000 0.893 17 N CB 0.869 39.446 38.487 0.150 0.000 1.322 17 N HN 0.529 nan 8.380 nan 0.000 0.490 18 T N -0.324 114.324 114.554 0.157 0.000 2.821 18 T HA 0.502 4.878 4.350 0.044 0.000 0.306 18 T C -1.329 173.485 174.700 0.189 0.000 1.313 18 T CA -0.390 61.838 62.100 0.213 0.000 1.012 18 T CB 1.386 70.353 68.868 0.165 0.000 1.298 18 T HN 0.027 nan 8.240 nan 0.000 0.502 19 I N 2.030 122.764 120.570 0.273 0.000 2.392 19 I HA 0.573 4.769 4.170 0.044 0.000 0.295 19 I C -0.087 176.130 176.117 0.167 0.000 0.985 19 I CA -0.642 60.823 61.300 0.275 0.000 1.221 19 I CB 1.504 39.719 38.000 0.359 0.000 1.366 19 I HN 0.675 nan 8.210 nan 0.000 0.467 20 C N 7.874 127.201 119.300 0.046 0.000 2.381 20 C HA 0.578 5.065 4.460 0.044 0.000 0.328 20 C C -0.830 174.038 174.990 -0.203 0.000 1.190 20 C CA -0.698 58.220 59.018 -0.167 0.000 1.369 20 C CB 0.587 28.196 27.740 -0.217 0.000 2.029 20 C HN 0.695 nan 8.230 nan 0.000 0.448 21 L N 5.287 126.382 121.223 -0.214 0.000 2.259 21 L HA 0.501 4.868 4.340 0.044 0.000 0.288 21 L C 0.244 177.004 176.870 -0.183 0.000 1.051 21 L CA 0.511 55.248 54.840 -0.171 0.000 0.824 21 L CB 0.705 42.706 42.059 -0.097 0.000 1.206 21 L HN 0.816 nan 8.230 nan 0.000 0.429 22 E N 3.291 123.392 120.200 -0.165 0.000 2.003 22 E HA 0.225 4.602 4.350 0.044 0.000 0.279 22 E C 0.071 176.621 176.600 -0.083 0.000 1.132 22 E CA -0.193 56.128 56.400 -0.131 0.000 0.888 22 E CB 0.396 30.027 29.700 -0.114 0.000 1.056 22 E HN 0.781 nan 8.360 nan 0.000 0.399 23 T N 0.404 114.920 114.554 -0.064 0.000 2.865 23 T HA 0.325 4.702 4.350 0.044 0.000 0.302 23 T C 1.414 176.101 174.700 -0.021 0.000 1.078 23 T CA 0.145 62.226 62.100 -0.031 0.000 0.942 23 T CB 0.827 69.687 68.868 -0.014 0.000 1.387 23 T HN 0.384 nan 8.240 nan 0.000 0.557 24 E N 0.141 120.337 120.200 -0.007 0.000 2.107 24 E HA -0.032 4.345 4.350 0.044 0.000 0.191 24 E C 2.445 179.044 176.600 -0.002 0.000 0.982 24 E CA 1.676 58.074 56.400 -0.003 0.000 0.809 24 E CB -1.151 28.551 29.700 0.004 0.000 0.756 24 E HN 0.777 nan 8.360 nan 0.000 0.459 25 S N -1.499 114.202 115.700 0.002 0.000 2.356 25 S HA 0.461 4.957 4.470 0.044 0.000 0.219 25 S C 1.444 176.045 174.600 0.002 0.000 1.036 25 S CA 0.808 59.011 58.200 0.005 0.000 0.965 25 S CB 0.194 63.400 63.200 0.011 0.000 0.864 25 S HN 1.135 nan 8.310 nan 0.000 0.471 26 G N 0.238 109.034 108.800 -0.006 0.000 2.578 26 G HA2 0.541 4.527 3.960 0.044 0.000 0.302 26 G HA3 0.541 4.527 3.960 0.044 0.000 0.302 26 G C -1.766 173.104 174.900 -0.049 0.000 1.243 26 G CA -1.212 43.881 45.100 -0.012 0.000 0.843 26 G HN 0.235 nan 8.290 nan 0.000 0.486 27 R N 0.759 121.217 120.500 -0.069 0.000 2.229 27 R HA 0.391 4.757 4.340 0.044 0.000 0.332 27 R C -0.172 175.988 176.300 -0.234 0.000 0.989 27 R CA -0.580 55.388 56.100 -0.219 0.000 0.842 27 R CB 1.759 31.874 30.300 -0.308 0.000 1.119 27 R HN 0.498 nan 8.270 nan 0.000 0.456 28 K N 2.891 123.156 120.400 -0.224 0.000 2.174 28 K HA 0.180 4.526 4.320 0.044 0.000 0.275 28 K C -1.226 175.203 176.600 -0.286 0.000 1.015 28 K CA -0.167 56.046 56.287 -0.123 0.000 0.933 28 K CB 0.661 33.143 32.500 -0.030 0.000 1.025 28 K HN 0.375 nan 8.250 nan 0.000 0.463 29 Y N 3.131 123.457 120.300 0.043 0.000 2.446 29 Y HA 0.483 5.059 4.550 0.044 0.000 0.345 29 Y C -0.691 175.245 175.900 0.061 0.000 0.984 29 Y CA -1.082 57.046 58.100 0.047 0.000 1.058 29 Y CB 1.792 40.275 38.460 0.038 0.000 1.220 29 Y HN 0.493 nan 8.280 nan 0.000 0.455 30 I N 6.407 127.115 120.570 0.229 0.000 2.500 30 I HA 0.506 4.703 4.170 0.044 0.000 0.286 30 I C -2.803 173.422 176.117 0.180 0.000 1.063 30 I CA -3.345 58.060 61.300 0.175 0.000 1.062 30 I CB 1.763 39.844 38.000 0.135 0.000 1.223 30 I HN 0.243 nan 8.210 nan 0.000 0.435 31 P HA 0.111 nan 4.420 nan 0.000 0.275 31 P C 0.706 178.072 177.300 0.109 0.000 1.228 31 P CA -0.136 63.039 63.100 0.126 0.000 0.786 31 P CB 1.285 33.036 31.700 0.085 0.000 0.927 32 V N -1.718 118.264 119.914 0.113 0.000 3.608 32 V HA 0.018 4.164 4.120 0.044 0.000 0.269 32 V C 2.431 178.532 176.094 0.011 0.000 1.245 32 V CA 1.479 63.813 62.300 0.057 0.000 1.138 32 V CB -1.790 30.054 31.823 0.035 0.000 0.841 32 V HN 0.466 nan 8.190 nan 0.000 0.451 33 E N 2.250 122.465 120.200 0.026 0.000 2.132 33 E HA -0.337 4.040 4.350 0.044 0.000 0.218 33 E C 1.564 178.159 176.600 -0.008 0.000 1.058 33 E CA 2.450 58.855 56.400 0.008 0.000 0.882 33 E CB -0.898 28.812 29.700 0.018 0.000 0.774 33 E HN 0.780 nan 8.360 nan 0.000 0.467 34 N N -0.527 118.175 118.700 0.002 0.000 2.433 34 N HA 0.242 5.009 4.740 0.044 0.000 0.270 34 N C -1.061 174.448 175.510 -0.001 0.000 1.354 34 N CA -0.044 53.005 53.050 -0.001 0.000 0.889 34 N CB 1.509 40.002 38.487 0.010 0.000 1.285 34 N HN 0.259 nan 8.380 nan 0.000 0.503 35 V N 2.243 122.149 119.914 -0.013 0.000 2.498 35 V HA 0.199 4.345 4.120 0.044 0.000 0.279 35 V C 1.579 177.652 176.094 -0.036 0.000 1.048 35 V CA -0.176 62.114 62.300 -0.018 0.000 0.967 35 V CB 1.533 33.343 31.823 -0.022 0.000 0.988 35 V HN 0.275 nan 8.190 nan 0.000 0.473 36 M N 1.830 121.416 119.600 -0.024 0.000 2.615 36 M HA 0.420 4.926 4.480 0.044 0.000 0.262 36 M C 0.043 176.319 176.300 -0.040 0.000 1.198 36 M CA 0.336 55.627 55.300 -0.015 0.000 1.165 36 M CB 0.623 33.232 32.600 0.016 0.000 1.310 36 M HN 0.653 nan 8.290 nan 0.000 0.494 37 D N 0.421 120.783 120.400 -0.062 0.000 2.671 37 D HA 0.425 5.092 4.640 0.044 0.000 0.273 37 D C -1.546 174.666 176.300 -0.147 0.000 1.264 37 D CA -0.536 53.391 54.000 -0.121 0.000 0.788 37 D CB 1.462 42.219 40.800 -0.072 0.000 1.324 37 D HN 0.285 nan 8.370 nan 0.000 0.424 38 I N -0.145 120.300 120.570 -0.209 0.000 2.498 38 I HA 0.336 4.532 4.170 0.044 0.000 0.290 38 I C -0.322 175.636 176.117 -0.265 0.000 1.032 38 I CA -0.769 60.400 61.300 -0.218 0.000 1.073 38 I CB 1.995 39.904 38.000 -0.152 0.000 1.251 38 I HN 0.075 nan 8.210 nan 0.000 0.426 39 K N 5.220 125.430 120.400 -0.315 0.000 2.307 39 K HA 0.592 4.938 4.320 0.044 0.000 0.263 39 K C -1.175 175.124 176.600 -0.502 0.000 0.973 39 K CA -0.582 55.520 56.287 -0.308 0.000 0.846 39 K CB 2.329 34.670 32.500 -0.265 0.000 1.100 39 K HN 0.270 nan 8.250 nan 0.000 0.438 40 V N 5.131 124.747 119.914 -0.498 0.000 2.370 40 V HA 0.256 4.402 4.120 0.044 0.000 0.283 40 V C -0.159 175.699 176.094 -0.393 0.000 1.023 40 V CA -0.303 61.781 62.300 -0.361 0.000 0.857 40 V CB 0.700 32.429 31.823 -0.156 0.000 0.985 40 V HN 0.734 nan 8.190 nan 0.000 0.443 41 F N 2.304 122.286 119.950 0.053 0.000 2.680 41 F HA 0.409 4.956 4.527 0.034 0.000 0.290 41 F C 1.764 177.672 175.800 0.180 0.000 1.114 41 F CA 0.334 58.417 58.000 0.138 0.000 1.333 41 F CB -0.104 38.931 39.000 0.058 0.000 1.091 41 F HN 0.596 nan 8.300 nan 0.000 0.606 42 G N -0.135 108.835 108.800 0.283 0.000 2.494 42 G HA2 0.328 4.315 3.960 0.044 0.000 0.270 42 G HA3 0.328 4.315 3.960 0.044 0.000 0.270 42 G C -0.548 174.452 174.900 0.167 0.000 1.423 42 G CA -0.379 44.853 45.100 0.220 0.000 1.055 42 G HN -0.113 nan 8.290 nan 0.000 0.536 43 E N 0.371 120.642 120.200 0.118 0.000 2.146 43 E HA 0.394 4.771 4.350 0.044 0.000 0.282 43 E C -0.239 176.394 176.600 0.054 0.000 0.989 43 E CA -0.422 56.027 56.400 0.082 0.000 0.799 43 E CB 1.421 31.157 29.700 0.059 0.000 1.088 43 E HN 0.440 nan 8.360 nan 0.000 0.397 44 V N -0.023 119.919 119.914 0.047 0.000 2.531 44 V HA 0.502 4.649 4.120 0.044 0.000 0.301 44 V C -0.155 175.922 176.094 -0.028 0.000 1.034 44 V CA -1.102 61.203 62.300 0.009 0.000 0.865 44 V CB 2.147 33.989 31.823 0.033 0.000 0.995 44 V HN 0.273 nan 8.190 nan 0.000 0.424 45 D N 4.105 124.470 120.400 -0.058 0.000 2.329 45 D HA 0.794 5.460 4.640 0.044 0.000 0.246 45 D C -0.263 175.963 176.300 -0.122 0.000 1.111 45 D CA 0.230 54.184 54.000 -0.078 0.000 0.941 45 D CB 1.953 42.709 40.800 -0.072 0.000 1.169 45 D HN 0.856 nan 8.370 nan 0.000 0.441 46 L N -1.286 119.870 121.223 -0.113 0.000 2.794 46 L HA 0.470 4.837 4.340 0.044 0.000 0.261 46 L C -1.011 175.825 176.870 -0.056 0.000 0.989 46 L CA -1.200 53.555 54.840 -0.143 0.000 0.900 46 L CB 1.094 43.057 42.059 -0.161 0.000 1.473 46 L HN 0.277 nan 8.230 nan 0.000 0.414 47 N N -0.284 118.410 118.700 -0.008 0.000 2.741 47 N HA 0.443 5.210 4.740 0.044 0.000 0.310 47 N C 0.257 175.802 175.510 0.059 0.000 1.295 47 N CA -0.440 52.621 53.050 0.019 0.000 0.893 47 N CB 0.970 39.465 38.487 0.012 0.000 1.247 47 N HN 0.883 nan 8.380 nan 0.000 0.596 48 K N -0.296 120.120 120.400 0.027 0.000 2.103 48 K HA 0.058 4.404 4.320 0.044 0.000 0.204 48 K C 1.660 178.281 176.600 0.035 0.000 1.052 48 K CA 0.653 56.947 56.287 0.011 0.000 0.945 48 K CB -0.005 32.500 32.500 0.008 0.000 0.722 48 K HN 0.416 nan 8.250 nan 0.000 0.443 49 R N -0.270 120.264 120.500 0.057 0.000 2.117 49 R HA -0.187 4.179 4.340 0.044 0.000 0.243 49 R C 2.212 178.579 176.300 0.112 0.000 1.143 49 R CA 1.850 57.992 56.100 0.069 0.000 0.968 49 R CB -0.417 29.915 30.300 0.053 0.000 0.863 49 R HN 0.294 nan 8.270 nan 0.000 0.444 50 F N 1.174 121.118 119.950 -0.011 0.000 2.186 50 F HA -0.093 4.459 4.527 0.042 0.000 0.299 50 F C 1.860 177.680 175.800 0.033 0.000 1.090 50 F CA 1.153 59.167 58.000 0.022 0.000 1.307 50 F CB -0.106 38.884 39.000 -0.017 0.000 1.019 50 F HN -0.091 nan 8.300 nan 0.000 0.489 51 L N -0.068 121.078 121.223 -0.130 0.000 2.093 51 L HA -0.151 4.215 4.340 0.044 0.000 0.208 51 L C 2.290 179.058 176.870 -0.169 0.000 1.085 51 L CA 1.384 55.985 54.840 -0.399 0.000 0.755 51 L CB -0.775 40.940 42.059 -0.574 0.000 0.904 51 L HN 0.170 nan 8.230 nan 0.000 0.435 52 E N -0.185 119.996 120.200 -0.032 0.000 2.077 52 E HA -0.242 4.135 4.350 0.044 0.000 0.193 52 E C 1.982 178.606 176.600 0.040 0.000 0.989 52 E CA 1.242 57.666 56.400 0.040 0.000 0.800 52 E CB -0.148 29.587 29.700 0.058 0.000 0.746 52 E HN 0.319 nan 8.360 nan 0.000 0.452 53 F N 1.728 121.594 119.950 -0.139 0.000 2.046 53 F HA -0.215 4.340 4.527 0.046 0.000 0.297 53 F C 1.975 177.652 175.800 -0.206 0.000 1.123 53 F CA 1.464 59.366 58.000 -0.164 0.000 1.199 53 F CB -0.404 38.483 39.000 -0.189 0.000 0.972 53 F HN -0.092 nan 8.300 nan 0.000 0.474 54 L N -0.631 120.352 121.223 -0.400 0.000 2.081 54 L HA -0.290 4.076 4.340 0.044 0.000 0.212 54 L C 2.731 179.465 176.870 -0.227 0.000 1.080 54 L CA 1.670 56.260 54.840 -0.417 0.000 0.754 54 L CB -1.113 40.738 42.059 -0.347 0.000 0.893 54 L HN 0.277 nan 8.230 nan 0.000 0.433 55 S N -0.647 115.016 115.700 -0.062 0.000 2.368 55 S HA -0.216 4.281 4.470 0.044 0.000 0.224 55 S C 1.946 176.495 174.600 -0.086 0.000 1.029 55 S CA 1.345 59.545 58.200 0.001 0.000 0.988 55 S CB -0.005 63.264 63.200 0.114 0.000 0.838 55 S HN 0.454 nan 8.310 nan 0.000 0.462 56 Q N -0.029 119.692 119.800 -0.132 0.000 2.119 56 Q HA 0.052 4.418 4.340 0.044 0.000 0.201 56 Q C 1.496 177.349 176.000 -0.245 0.000 0.972 56 Q CA 0.939 56.652 55.803 -0.150 0.000 0.847 56 Q CB 0.057 28.730 28.738 -0.108 0.000 0.903 56 Q HN 0.219 nan 8.270 nan 0.000 0.433 57 K N 0.398 120.572 120.400 -0.375 0.000 2.458 57 K HA 0.102 4.448 4.320 0.044 0.000 0.194 57 K C -0.235 176.187 176.600 -0.297 0.000 1.024 57 K CA 0.108 56.165 56.287 -0.384 0.000 1.108 57 K CB 0.326 32.490 32.500 -0.560 0.000 0.846 57 K HN 0.130 nan 8.250 nan 0.000 0.518 58 R N 0.479 120.840 120.500 -0.232 0.000 3.336 58 R HA -0.152 4.215 4.340 0.044 0.000 0.260 58 R C -0.609 175.660 176.300 -0.052 0.000 1.032 58 R CA 0.442 56.490 56.100 -0.085 0.000 0.693 58 R CB -2.167 27.927 30.300 -0.342 0.000 1.134 58 R HN 0.184 nan 8.270 nan 0.000 0.433 59 I N 0.604 121.060 120.570 -0.190 0.000 2.390 59 I HA 0.312 4.508 4.170 0.044 0.000 0.283 59 I C -2.040 173.901 176.117 -0.293 0.000 1.016 59 I CA -2.539 58.633 61.300 -0.214 0.000 1.151 59 I CB 1.649 39.525 38.000 -0.207 0.000 1.293 59 I HN -0.182 nan 8.210 nan 0.000 0.458 60 P HA 0.213 nan 4.420 nan 0.000 0.271 60 P C -0.710 176.365 177.300 -0.375 0.000 1.233 60 P CA -0.167 62.659 63.100 -0.457 0.000 0.789 60 P CB 1.055 32.417 31.700 -0.563 0.000 0.951 61 I N 1.136 121.517 120.570 -0.314 0.000 2.466 61 I HA 0.320 4.516 4.170 0.044 0.000 0.289 61 I C -0.790 174.949 176.117 -0.631 0.000 1.026 61 I CA -0.731 60.296 61.300 -0.455 0.000 1.078 61 I CB 0.961 38.785 38.000 -0.293 0.000 1.249 61 I HN 0.305 nan 8.210 nan 0.000 0.429 62 H N 7.194 126.034 119.070 -0.384 0.000 2.467 62 H HA 0.396 5.010 4.556 0.096 0.000 0.326 62 H C -1.333 173.682 175.328 -0.522 0.000 1.094 62 H CA -0.296 55.586 56.048 -0.276 0.000 1.253 62 H CB 1.262 30.983 29.762 -0.068 0.000 1.439 62 H HN 0.379 nan 8.280 nan 0.000 0.479 63 F N 2.453 122.415 119.950 0.019 0.000 2.469 63 F HA 0.395 4.951 4.527 0.050 0.000 0.332 63 F C -0.191 175.476 175.800 -0.220 0.000 1.103 63 F CA -0.617 57.356 58.000 -0.046 0.000 0.979 63 F CB 1.069 40.049 39.000 -0.034 0.000 1.137 63 F HN 0.321 nan 8.300 nan 0.000 0.463 64 F N 1.499 121.541 119.950 0.154 0.000 2.577 64 F HA 0.415 4.952 4.527 0.016 0.000 0.318 64 F C 0.112 176.058 175.800 0.243 0.000 1.065 64 F CA -1.157 56.975 58.000 0.219 0.000 0.929 64 F CB 1.513 40.666 39.000 0.255 0.000 1.237 64 F HN 0.478 nan 8.300 nan 0.000 0.468 65 N N 0.616 119.579 118.700 0.439 0.000 2.448 65 N HA 0.431 5.197 4.740 0.044 0.000 0.274 65 N C 1.112 176.800 175.510 0.298 0.000 1.239 65 N CA -0.123 53.116 53.050 0.314 0.000 0.982 65 N CB 0.036 38.681 38.487 0.263 0.000 1.199 65 N HN 0.657 nan 8.380 nan 0.000 0.576 66 R N 0.238 120.863 120.500 0.208 0.000 2.112 66 R HA -0.187 4.179 4.340 0.044 0.000 0.242 66 R C 1.995 178.362 176.300 0.110 0.000 1.137 66 R CA 2.484 58.678 56.100 0.156 0.000 0.944 66 R CB -2.133 28.232 30.300 0.109 0.000 0.857 66 R HN 0.856 nan 8.270 nan 0.000 0.435 67 E N -1.191 119.052 120.200 0.072 0.000 2.267 67 E HA 0.062 4.438 4.350 0.044 0.000 0.197 67 E C 1.373 177.894 176.600 -0.133 0.000 0.998 67 E CA 1.339 57.686 56.400 -0.088 0.000 0.830 67 E CB -0.120 29.452 29.700 -0.213 0.000 0.751 67 E HN 0.894 nan 8.360 nan 0.000 0.491 68 G N -0.768 108.099 108.800 0.112 0.000 2.132 68 G HA2 -0.285 3.702 3.960 0.044 0.000 0.228 68 G HA3 -0.285 3.702 3.960 0.044 0.000 0.228 68 G C -0.509 174.663 174.900 0.453 0.000 1.000 68 G CA -0.125 45.179 45.100 0.340 0.000 0.693 68 G HN 0.158 nan 8.290 nan 0.000 0.515 69 Y N -0.639 119.920 120.300 0.431 0.000 2.304 69 Y HA 0.503 5.076 4.550 0.038 0.000 0.327 69 Y C 0.765 176.902 175.900 0.395 0.000 1.209 69 Y CA -1.433 56.891 58.100 0.374 0.000 1.299 69 Y CB 0.457 39.046 38.460 0.215 0.000 1.249 69 Y HN 0.269 nan 8.280 nan 0.000 0.519 70 Y N 2.289 122.779 120.300 0.316 0.000 2.496 70 Y HA 0.226 4.848 4.550 0.119 0.000 0.334 70 Y C 0.340 176.217 175.900 -0.038 0.000 1.080 70 Y CA -0.310 57.709 58.100 -0.134 0.000 1.355 70 Y CB 0.436 38.815 38.460 -0.136 0.000 1.193 70 Y HN 0.513 nan 8.280 nan 0.000 0.523 71 V N 5.202 124.836 119.914 -0.467 0.000 2.788 71 V HA 0.415 4.562 4.120 0.044 0.000 0.241 71 V C 1.008 176.766 176.094 -0.560 0.000 1.083 71 V CA 1.147 63.234 62.300 -0.355 0.000 1.103 71 V CB -0.060 31.709 31.823 -0.090 0.000 0.800 71 V HN 1.059 nan 8.190 nan 0.000 0.476 72 G N -1.082 107.311 108.800 -0.679 0.000 2.315 72 G HA2 0.424 4.410 3.960 0.044 0.000 0.294 72 G HA3 0.424 4.410 3.960 0.044 0.000 0.294 72 G C -1.265 173.709 174.900 0.123 0.000 1.300 72 G CA -0.060 44.762 45.100 -0.462 0.000 0.843 72 G HN -0.070 nan 8.290 nan 0.000 0.527 73 T N 0.282 115.035 114.554 0.332 0.000 2.886 73 T HA 0.514 4.891 4.350 0.044 0.000 0.292 73 T C -1.285 173.663 174.700 0.413 0.000 1.012 73 T CA -0.295 62.075 62.100 0.451 0.000 0.982 73 T CB 1.754 70.975 68.868 0.587 0.000 1.018 73 T HN 0.729 nan 8.240 nan 0.000 0.451 74 F N 4.137 124.232 119.950 0.242 0.000 2.438 74 F HA 0.467 5.021 4.527 0.045 0.000 0.360 74 F C -0.915 174.931 175.800 0.076 0.000 1.118 74 F CA -1.105 56.998 58.000 0.171 0.000 1.164 74 F CB 0.027 39.127 39.000 0.167 0.000 1.131 74 F HN 0.536 nan 8.300 nan 0.000 0.527 75 Y N 8.796 128.779 120.300 -0.528 0.000 2.353 75 Y HA 0.468 5.036 4.550 0.031 0.000 0.340 75 Y C -2.231 173.145 175.900 -0.872 0.000 0.972 75 Y CA -2.908 54.849 58.100 -0.571 0.000 1.157 75 Y CB 0.538 38.902 38.460 -0.160 0.000 1.157 75 Y HN 0.530 nan 8.280 nan 0.000 0.495 76 P HA 0.159 nan 4.420 nan 0.000 0.274 76 P C -0.651 176.470 177.300 -0.298 0.000 1.246 76 P CA -0.596 62.054 63.100 -0.750 0.000 0.795 76 P CB 0.601 31.978 31.700 -0.538 0.000 1.006 77 R N 1.414 121.865 120.500 -0.082 0.000 2.697 77 R HA -0.017 4.350 4.340 0.044 0.000 0.265 77 R C 0.108 176.489 176.300 0.134 0.000 1.009 77 R CA 0.295 56.422 56.100 0.045 0.000 1.099 77 R CB 0.193 30.525 30.300 0.052 0.000 0.965 77 R HN 0.449 nan 8.270 nan 0.000 0.428 78 E N 4.093 124.354 120.200 0.102 0.000 2.338 78 E HA -0.038 4.338 4.350 0.044 0.000 0.272 78 E C 0.085 176.666 176.600 -0.032 0.000 1.029 78 E CA 0.014 56.414 56.400 0.001 0.000 0.872 78 E CB 0.561 30.230 29.700 -0.052 0.000 1.015 78 E HN 0.676 nan 8.360 nan 0.000 0.417 79 Y N 0.582 120.727 120.300 -0.257 0.000 2.497 79 Y HA 0.306 4.880 4.550 0.040 0.000 0.265 79 Y C 0.486 176.254 175.900 -0.220 0.000 1.111 79 Y CA -0.266 57.715 58.100 -0.200 0.000 1.288 79 Y CB 0.267 38.606 38.460 -0.201 0.000 1.082 79 Y HN 0.189 nan 8.280 nan 0.000 0.536 80 L N 3.492 124.235 121.223 -0.801 0.000 2.272 80 L HA 0.399 4.765 4.340 0.044 0.000 0.284 80 L C -0.882 175.746 176.870 -0.404 0.000 1.045 80 L CA -0.271 54.093 54.840 -0.793 0.000 0.842 80 L CB 0.464 41.743 42.059 -1.299 0.000 1.224 80 L HN 0.210 nan 8.230 nan 0.000 0.430 81 N N 2.117 120.765 118.700 -0.087 0.000 2.448 81 N HA 0.301 5.068 4.740 0.044 0.000 0.279 81 N C -1.237 174.371 175.510 0.164 0.000 1.025 81 N CA -0.241 52.836 53.050 0.045 0.000 0.898 81 N CB 2.452 40.947 38.487 0.014 0.000 1.303 81 N HN 0.313 nan 8.380 nan 0.000 0.495 82 S N 0.500 116.305 115.700 0.176 0.000 2.779 82 S HA 0.454 4.950 4.470 0.044 0.000 0.293 82 S C 1.126 175.787 174.600 0.101 0.000 1.150 82 S CA -0.556 57.718 58.200 0.123 0.000 1.057 82 S CB 0.793 64.025 63.200 0.053 0.000 1.021 82 S HN 0.658 nan 8.310 nan 0.000 0.485 83 G N 3.277 112.134 108.800 0.095 0.000 2.480 83 G HA2 -0.178 3.809 3.960 0.044 0.000 0.216 83 G HA3 -0.178 3.809 3.960 0.044 0.000 0.216 83 G C 1.078 176.046 174.900 0.114 0.000 1.200 83 G CA 0.998 46.153 45.100 0.093 0.000 0.782 83 G HN 0.682 nan 8.290 nan 0.000 0.554 84 F N 0.870 120.817 119.950 -0.005 0.000 2.095 84 F HA -0.017 4.536 4.527 0.043 0.000 0.298 84 F C 2.447 178.247 175.800 -0.001 0.000 1.104 84 F CA 1.697 59.693 58.000 -0.007 0.000 1.232 84 F CB -0.289 38.693 39.000 -0.029 0.000 0.987 84 F HN 0.118 nan 8.300 nan 0.000 0.475 85 L N -0.265 121.063 121.223 0.175 0.000 2.056 85 L HA -0.210 4.156 4.340 0.044 0.000 0.207 85 L C 2.237 179.127 176.870 0.034 0.000 1.078 85 L CA 1.202 56.091 54.840 0.081 0.000 0.749 85 L CB -0.549 41.556 42.059 0.077 0.000 0.901 85 L HN 0.102 nan 8.230 nan 0.000 0.433 86 I N -0.452 120.149 120.570 0.052 0.000 2.226 86 I HA -0.278 3.918 4.170 0.044 0.000 0.245 86 I C 2.522 178.649 176.117 0.017 0.000 1.100 86 I CA 1.318 62.647 61.300 0.048 0.000 1.374 86 I CB -1.158 36.874 38.000 0.054 0.000 1.057 86 I HN 0.366 nan 8.210 nan 0.000 0.413 87 L N 1.060 122.263 121.223 -0.034 0.000 2.079 87 L HA -0.206 4.161 4.340 0.044 0.000 0.210 87 L C 2.435 179.254 176.870 -0.084 0.000 1.081 87 L CA 1.926 56.720 54.840 -0.078 0.000 0.752 87 L CB -0.516 41.450 42.059 -0.155 0.000 0.896 87 L HN 0.064 nan 8.230 nan 0.000 0.433 88 K N -0.786 119.532 120.400 -0.137 0.000 2.076 88 K HA -0.123 4.223 4.320 0.044 0.000 0.204 88 K C 2.060 178.734 176.600 0.124 0.000 1.051 88 K CA 1.246 57.504 56.287 -0.048 0.000 0.949 88 K CB -0.352 32.043 32.500 -0.175 0.000 0.726 88 K HN 0.508 nan 8.250 nan 0.000 0.443 89 Q N 0.484 120.343 119.800 0.098 0.000 2.152 89 Q HA -0.176 4.191 4.340 0.044 0.000 0.206 89 Q C 1.853 178.023 176.000 0.284 0.000 0.985 89 Q CA 1.858 57.796 55.803 0.224 0.000 0.863 89 Q CB -0.016 28.822 28.738 0.167 0.000 0.904 89 Q HN 0.317 nan 8.270 nan 0.000 0.422 90 A N 1.092 124.020 122.820 0.180 0.000 1.898 90 A HA -0.180 4.167 4.320 0.044 0.000 0.214 90 A C 1.804 179.520 177.584 0.220 0.000 1.183 90 A CA 1.329 53.472 52.037 0.176 0.000 0.622 90 A CB -0.512 18.549 19.000 0.102 0.000 0.824 90 A HN 0.646 nan 8.150 nan 0.000 0.444 91 E N -0.842 119.459 120.200 0.169 0.000 2.208 91 E HA -0.219 4.157 4.350 0.044 0.000 0.193 91 E C 1.425 178.102 176.600 0.128 0.000 0.988 91 E CA 1.276 57.744 56.400 0.114 0.000 0.828 91 E CB -0.582 29.126 29.700 0.014 0.000 0.763 91 E HN 0.704 nan 8.360 nan 0.000 0.478 92 H N -0.964 118.192 119.070 0.145 0.000 2.521 92 H HA -0.038 4.546 4.556 0.046 0.000 0.286 92 H C 1.187 176.715 175.328 0.334 0.000 1.034 92 H CA 1.512 57.660 56.048 0.166 0.000 1.278 92 H CB -0.130 29.686 29.762 0.090 0.000 1.386 92 H HN 0.349 nan 8.280 nan 0.000 0.567 93 Y N 0.518 121.067 120.300 0.415 0.000 2.343 93 Y HA -0.003 4.572 4.550 0.043 0.000 0.294 93 Y C 2.032 178.020 175.900 0.146 0.000 1.122 93 Y CA 0.827 59.115 58.100 0.314 0.000 1.173 93 Y CB 0.098 38.626 38.460 0.112 0.000 1.077 93 Y HN 0.210 nan 8.280 nan 0.000 0.542 94 I N -1.016 119.705 120.570 0.252 0.000 3.111 94 I HA -0.023 4.174 4.170 0.044 0.000 0.272 94 I C 0.428 176.555 176.117 0.017 0.000 1.268 94 I CA 0.631 62.011 61.300 0.135 0.000 1.467 94 I CB -0.345 37.751 38.000 0.159 0.000 1.087 94 I HN 0.115 nan 8.210 nan 0.000 0.467 95 N N 2.591 121.287 118.700 -0.006 0.000 2.439 95 N HA 0.021 4.788 4.740 0.044 0.000 0.249 95 N C 0.897 176.368 175.510 -0.065 0.000 1.003 95 N CA -0.093 52.929 53.050 -0.046 0.000 0.942 95 N CB 1.506 39.944 38.487 -0.081 0.000 1.115 95 N HN 0.448 nan 8.380 nan 0.000 0.505 96 Q N 3.440 123.198 119.800 -0.070 0.000 2.224 96 Q HA -0.094 4.273 4.340 0.044 0.000 0.203 96 Q C 0.689 176.654 176.000 -0.058 0.000 0.970 96 Q CA 1.701 57.453 55.803 -0.085 0.000 0.865 96 Q CB 0.077 28.769 28.738 -0.077 0.000 0.922 96 Q HN 0.545 nan 8.270 nan 0.000 0.445 97 E N 0.989 121.162 120.200 -0.045 0.000 2.051 97 E HA -0.120 4.257 4.350 0.044 0.000 0.192 97 E C 1.845 178.433 176.600 -0.018 0.000 0.991 97 E CA 1.590 57.972 56.400 -0.031 0.000 0.799 97 E CB -0.017 29.665 29.700 -0.030 0.000 0.748 97 E HN 0.383 nan 8.360 nan 0.000 0.449 98 K N 0.245 120.623 120.400 -0.036 0.000 2.057 98 K HA -0.114 4.233 4.320 0.044 0.000 0.206 98 K C 2.302 178.933 176.600 0.053 0.000 1.050 98 K CA 1.020 57.304 56.287 -0.005 0.000 0.935 98 K CB -0.154 32.249 32.500 -0.161 0.000 0.715 98 K HN 0.013 nan 8.250 nan 0.000 0.439 99 R N 0.730 121.247 120.500 0.028 0.000 2.083 99 R HA -0.130 4.237 4.340 0.044 0.000 0.237 99 R C 2.350 178.667 176.300 0.029 0.000 1.137 99 R CA 1.387 57.521 56.100 0.058 0.000 0.951 99 R CB -0.078 30.166 30.300 -0.093 0.000 0.851 99 R HN 0.042 nan 8.270 nan 0.000 0.434 100 M N 0.658 120.253 119.600 -0.009 0.000 2.082 100 M HA -0.182 4.324 4.480 0.044 0.000 0.258 100 M C 2.240 178.532 176.300 -0.014 0.000 1.069 100 M CA 1.346 56.636 55.300 -0.017 0.000 1.102 100 M CB -1.016 31.570 32.600 -0.024 0.000 1.336 100 M HN 0.299 nan 8.290 nan 0.000 0.404 101 L N 0.492 121.721 121.223 0.011 0.000 1.990 101 L HA -0.202 4.165 4.340 0.044 0.000 0.213 101 L C 2.198 179.055 176.870 -0.021 0.000 1.072 101 L CA 1.856 56.709 54.840 0.022 0.000 0.755 101 L CB -0.719 41.401 42.059 0.103 0.000 0.889 101 L HN 0.261 nan 8.230 nan 0.000 0.432 102 I N -0.528 120.035 120.570 -0.011 0.000 2.226 102 I HA -0.297 3.899 4.170 0.044 0.000 0.245 102 I C 2.581 178.636 176.117 -0.103 0.000 1.100 102 I CA 1.232 62.477 61.300 -0.091 0.000 1.374 102 I CB -0.673 37.148 38.000 -0.298 0.000 1.057 102 I HN 0.385 nan 8.210 nan 0.000 0.413 103 A N 0.682 123.485 122.820 -0.027 0.000 1.898 103 A HA -0.238 4.108 4.320 0.044 0.000 0.216 103 A C 2.414 179.928 177.584 -0.117 0.000 1.181 103 A CA 1.775 53.798 52.037 -0.024 0.000 0.620 103 A CB -0.637 18.369 19.000 0.010 0.000 0.819 103 A HN 0.334 nan 8.150 nan 0.000 0.442 104 R N -0.303 120.123 120.500 -0.123 0.000 2.091 104 R HA -0.227 4.140 4.340 0.044 0.000 0.238 104 R C 2.117 178.273 176.300 -0.240 0.000 1.136 104 R CA 2.005 58.008 56.100 -0.163 0.000 0.959 104 R CB -0.234 29.997 30.300 -0.114 0.000 0.856 104 R HN 0.554 nan 8.270 nan 0.000 0.437 105 E N 0.489 120.513 120.200 -0.293 0.000 2.077 105 E HA -0.151 4.226 4.350 0.044 0.000 0.193 105 E C 1.771 178.137 176.600 -0.390 0.000 0.989 105 E CA 1.541 57.670 56.400 -0.451 0.000 0.800 105 E CB -0.126 29.060 29.700 -0.856 0.000 0.746 105 E HN 0.332 nan 8.360 nan 0.000 0.452 106 I N 0.316 120.711 120.570 -0.292 0.000 2.179 106 I HA -0.232 3.964 4.170 0.044 0.000 0.242 106 I C 2.316 178.283 176.117 -0.251 0.000 1.088 106 I CA 0.908 62.083 61.300 -0.209 0.000 1.357 106 I CB -1.076 36.876 38.000 -0.080 0.000 1.051 106 I HN 0.093 nan 8.210 nan 0.000 0.409 107 V N 0.463 120.191 119.914 -0.311 0.000 2.255 107 V HA -0.275 3.871 4.120 0.044 0.000 0.247 107 V C 2.684 178.337 176.094 -0.734 0.000 1.051 107 V CA 2.091 64.071 62.300 -0.533 0.000 1.018 107 V CB -0.868 30.612 31.823 -0.573 0.000 0.641 107 V HN 0.352 nan 8.190 nan 0.000 0.445 108 S N -0.709 114.676 115.700 -0.525 0.000 2.370 108 S HA -0.201 4.295 4.470 0.044 0.000 0.226 108 S C 2.146 176.614 174.600 -0.220 0.000 1.033 108 S CA 1.424 59.406 58.200 -0.363 0.000 1.011 108 S CB -0.300 62.756 63.200 -0.241 0.000 0.852 108 S HN 0.466 nan 8.310 nan 0.000 0.457 109 R N 0.769 121.129 120.500 -0.234 0.000 2.092 109 R HA 0.074 4.441 4.340 0.044 0.000 0.231 109 R C 2.571 178.781 176.300 -0.150 0.000 1.119 109 R CA 0.957 56.947 56.100 -0.184 0.000 0.970 109 R CB -0.991 29.173 30.300 -0.226 0.000 0.864 109 R HN 0.298 nan 8.270 nan 0.000 0.440 110 S N 0.788 116.389 115.700 -0.165 0.000 2.370 110 S HA -0.115 4.381 4.470 0.044 0.000 0.226 110 S C 1.683 176.339 174.600 0.092 0.000 1.033 110 S CA 1.258 59.410 58.200 -0.080 0.000 1.011 110 S CB -0.213 62.948 63.200 -0.065 0.000 0.852 110 S HN 0.151 nan 8.310 nan 0.000 0.457 111 F N 1.629 121.495 119.950 -0.140 0.000 2.128 111 F HA -0.002 4.550 4.527 0.041 0.000 0.295 111 F C 2.631 178.383 175.800 -0.080 0.000 1.100 111 F CA 0.615 58.551 58.000 -0.107 0.000 1.260 111 F CB -1.467 37.497 39.000 -0.059 0.000 1.009 111 F HN 0.265 nan 8.300 nan 0.000 0.476 112 Q N 0.440 120.318 119.800 0.130 0.000 2.077 112 Q HA -0.243 4.124 4.340 0.044 0.000 0.206 112 Q C 1.836 177.854 176.000 0.030 0.000 0.989 112 Q CA 1.939 57.775 55.803 0.054 0.000 0.853 112 Q CB -0.132 28.609 28.738 0.005 0.000 0.907 112 Q HN 0.290 nan 8.270 nan 0.000 0.418 113 N N -0.261 118.431 118.700 -0.014 0.000 2.270 113 N HA -0.079 4.687 4.740 0.044 0.000 0.181 113 N C 1.656 177.163 175.510 -0.005 0.000 1.016 113 N CA 1.050 54.084 53.050 -0.027 0.000 0.870 113 N CB -0.173 38.245 38.487 -0.115 0.000 0.979 113 N HN 0.329 nan 8.380 nan 0.000 0.431 114 M N -0.098 119.451 119.600 -0.085 0.000 2.077 114 M HA -0.090 4.417 4.480 0.044 0.000 0.261 114 M C 1.937 178.323 176.300 0.144 0.000 1.070 114 M CA 1.127 56.320 55.300 -0.178 0.000 1.125 114 M CB -0.171 32.182 32.600 -0.411 0.000 1.339 114 M HN -0.114 nan 8.290 nan 0.000 0.409 115 V N 0.615 120.589 119.914 0.101 0.000 2.490 115 V HA -0.269 3.878 4.120 0.044 0.000 0.250 115 V C 1.526 177.702 176.094 0.137 0.000 1.061 115 V CA 1.767 64.141 62.300 0.125 0.000 1.064 115 V CB -0.795 31.075 31.823 0.078 0.000 0.670 115 V HN 0.425 nan 8.190 nan 0.000 0.461 116 D N -0.816 119.663 120.400 0.132 0.000 2.194 116 D HA -0.112 4.555 4.640 0.044 0.000 0.204 116 D C 1.826 178.225 176.300 0.164 0.000 0.964 116 D CA 0.804 54.875 54.000 0.118 0.000 0.846 116 D CB -0.278 40.578 40.800 0.093 0.000 0.962 116 D HN 0.436 nan 8.370 nan 0.000 0.490 117 F N 1.462 121.471 119.950 0.098 0.000 2.095 117 F HA -0.144 4.415 4.527 0.054 0.000 0.298 117 F C 2.041 177.924 175.800 0.138 0.000 1.104 117 F CA 1.258 59.342 58.000 0.140 0.000 1.232 117 F CB -0.196 38.942 39.000 0.230 0.000 0.987 117 F HN -0.123 nan 8.300 nan 0.000 0.475 118 L N -0.075 121.308 121.223 0.267 0.000 2.027 118 L HA -0.210 4.157 4.340 0.044 0.000 0.206 118 L C 2.453 179.334 176.870 0.019 0.000 1.074 118 L CA 1.462 56.377 54.840 0.125 0.000 0.745 118 L CB -0.789 41.382 42.059 0.186 0.000 0.898 118 L HN 0.004 nan 8.230 nan 0.000 0.433 119 K N 0.689 121.114 120.400 0.042 0.000 2.113 119 K HA -0.225 4.122 4.320 0.044 0.000 0.208 119 K C 2.400 178.985 176.600 -0.025 0.000 1.047 119 K CA 1.858 58.153 56.287 0.013 0.000 0.928 119 K CB -0.360 32.157 32.500 0.028 0.000 0.716 119 K HN 0.307 nan 8.250 nan 0.000 0.446 120 K N 1.673 122.041 120.400 -0.053 0.000 2.360 120 K HA -0.132 4.215 4.320 0.044 0.000 0.201 120 K C 1.529 178.053 176.600 -0.127 0.000 1.046 120 K CA 1.532 57.761 56.287 -0.096 0.000 0.940 120 K CB -0.447 31.966 32.500 -0.144 0.000 0.748 120 K HN 0.270 nan 8.250 nan 0.000 0.465 121 R N -1.221 119.201 120.500 -0.130 0.000 2.690 121 R HA 0.240 4.606 4.340 0.044 0.000 0.419 121 R C 0.485 176.747 176.300 -0.063 0.000 1.090 121 R CA 0.411 56.442 56.100 -0.115 0.000 1.064 121 R CB 0.492 30.693 30.300 -0.165 0.000 1.391 121 R HN 0.358 nan 8.270 nan 0.000 0.586 122 K N 0.068 120.443 120.400 -0.042 0.000 3.071 122 K HA -0.148 4.199 4.320 0.044 0.000 0.262 122 K C -0.221 176.370 176.600 -0.014 0.000 0.977 122 K CA 1.455 57.728 56.287 -0.023 0.000 0.721 122 K CB -2.721 29.766 32.500 -0.022 0.000 1.293 122 K HN 0.110 nan 8.250 nan 0.000 0.475 123 V N 0.524 120.432 119.914 -0.009 0.000 2.235 123 V HA 0.592 4.738 4.120 0.044 0.000 0.266 123 V C 1.003 177.111 176.094 0.022 0.000 1.055 123 V CA -0.288 62.016 62.300 0.007 0.000 0.844 123 V CB 0.413 32.243 31.823 0.012 0.000 1.097 123 V HN 0.995 nan 8.190 nan 0.000 0.453 124 R N 2.540 123.051 120.500 0.018 0.000 2.485 124 R HA 0.430 4.796 4.340 0.044 0.000 0.304 124 R C 1.587 177.906 176.300 0.033 0.000 0.934 124 R CA 0.857 56.971 56.100 0.023 0.000 1.102 124 R CB -0.747 29.563 30.300 0.016 0.000 0.906 124 R HN 1.140 nan 8.270 nan 0.000 0.407 125 A N 2.186 125.033 122.820 0.044 0.000 1.891 125 A HA -0.284 4.062 4.320 0.044 0.000 0.221 125 A C 1.486 179.099 177.584 0.049 0.000 1.394 125 A CA 2.153 54.225 52.037 0.058 0.000 0.730 125 A CB -0.214 18.820 19.000 0.057 0.000 0.845 125 A HN 0.982 nan 8.150 nan 0.000 0.471 126 D N -1.367 119.054 120.400 0.035 0.000 2.469 126 D HA 0.128 4.794 4.640 0.044 0.000 0.213 126 D C 0.843 177.154 176.300 0.018 0.000 1.135 126 D CA 0.568 54.584 54.000 0.027 0.000 0.834 126 D CB -0.827 39.983 40.800 0.018 0.000 1.009 126 D HN 0.490 nan 8.370 nan 0.000 0.507 127 S N 0.596 116.312 115.700 0.026 0.000 2.687 127 S HA 0.044 4.541 4.470 0.044 0.000 0.248 127 S C 1.016 175.645 174.600 0.049 0.000 1.390 127 S CA -0.266 57.951 58.200 0.029 0.000 0.963 127 S CB 0.565 63.804 63.200 0.065 0.000 0.957 127 S HN 0.216 nan 8.310 nan 0.000 0.584 128 L N -1.421 119.868 121.223 0.110 0.000 4.800 128 L HA -0.178 4.189 4.340 0.044 0.000 0.412 128 L C 1.310 178.182 176.870 0.004 0.000 1.063 128 L CA 1.659 56.574 54.840 0.125 0.000 1.114 128 L CB -2.361 39.705 42.059 0.012 0.000 2.089 128 L HN 1.033 nan 8.230 nan 0.000 0.686 129 T N -3.161 111.370 114.554 -0.037 0.000 3.042 129 T HA 0.107 4.483 4.350 0.044 0.000 0.245 129 T C 1.759 176.404 174.700 -0.092 0.000 1.029 129 T CA 0.395 62.472 62.100 -0.038 0.000 1.120 129 T CB 0.067 68.917 68.868 -0.030 0.000 0.917 129 T HN 0.149 nan 8.240 nan 0.000 0.467 130 R N 0.853 121.213 120.500 -0.233 0.000 2.140 130 R HA -0.133 4.234 4.340 0.044 0.000 0.250 130 R C 2.026 178.120 176.300 -0.343 0.000 1.150 130 R CA 1.787 57.662 56.100 -0.376 0.000 0.966 130 R CB -0.676 29.223 30.300 -0.669 0.000 0.869 130 R HN 0.528 nan 8.270 nan 0.000 0.445 131 Y N -0.124 120.156 120.300 -0.033 0.000 2.231 131 Y HA -0.044 4.535 4.550 0.048 0.000 0.294 131 Y C 2.809 178.817 175.900 0.180 0.000 1.120 131 Y CA 1.380 59.489 58.100 0.016 0.000 1.141 131 Y CB -0.960 37.426 38.460 -0.123 0.000 1.022 131 Y HN 0.076 nan 8.280 nan 0.000 0.523 132 K N 1.284 121.874 120.400 0.316 0.000 2.089 132 K HA -0.240 4.107 4.320 0.044 0.000 0.210 132 K C 2.149 178.876 176.600 0.211 0.000 1.048 132 K CA 2.560 59.098 56.287 0.419 0.000 0.926 132 K CB -1.682 30.999 32.500 0.302 0.000 0.714 132 K HN 0.473 nan 8.250 nan 0.000 0.448 133 K N 0.198 120.664 120.400 0.110 0.000 2.057 133 K HA 0.020 4.367 4.320 0.044 0.000 0.206 133 K C 2.677 179.311 176.600 0.057 0.000 1.050 133 K CA 2.187 58.507 56.287 0.055 0.000 0.935 133 K CB -1.309 31.196 32.500 0.008 0.000 0.715 133 K HN 0.770 nan 8.250 nan 0.000 0.439 134 K N 0.459 120.903 120.400 0.074 0.000 2.365 134 K HA 0.475 4.822 4.320 0.044 0.000 0.199 134 K C 2.465 179.125 176.600 0.101 0.000 1.045 134 K CA 1.348 57.682 56.287 0.077 0.000 0.962 134 K CB -0.738 31.813 32.500 0.084 0.000 0.759 134 K HN 0.681 nan 8.250 nan 0.000 0.469 135 A N 1.342 124.246 122.820 0.141 0.000 1.935 135 A HA -0.025 4.322 4.320 0.044 0.000 0.214 135 A C 2.084 179.679 177.584 0.018 0.000 1.178 135 A CA 1.347 53.434 52.037 0.083 0.000 0.640 135 A CB -0.007 19.044 19.000 0.085 0.000 0.825 135 A HN 0.651 nan 8.150 nan 0.000 0.447 136 E N -0.532 119.685 120.200 0.028 0.000 2.285 136 E HA 0.030 4.407 4.350 0.044 0.000 0.194 136 E C 1.875 178.477 176.600 0.004 0.000 0.997 136 E CA 0.905 57.308 56.400 0.005 0.000 0.845 136 E CB -0.006 29.700 29.700 0.011 0.000 0.782 136 E HN 0.750 nan 8.360 nan 0.000 0.491 137 E N 1.162 121.370 120.200 0.013 0.000 2.452 137 E HA 0.380 4.757 4.350 0.044 0.000 0.197 137 E C 0.864 177.468 176.600 0.006 0.000 1.022 137 E CA 0.410 56.815 56.400 0.009 0.000 0.890 137 E CB 0.085 29.792 29.700 0.011 0.000 0.918 137 E HN 0.271 nan 8.360 nan 0.000 0.496 138 A N 1.167 123.992 122.820 0.008 0.000 2.555 138 A HA 0.343 4.690 4.320 0.044 0.000 0.233 138 A C 1.609 179.190 177.584 -0.006 0.000 1.060 138 A CA 0.604 52.643 52.037 0.004 0.000 0.759 138 A CB 0.251 19.253 19.000 0.003 0.000 0.995 138 A HN 0.778 nan 8.150 nan 0.000 0.506 139 S N 0.482 116.178 115.700 -0.007 0.000 2.505 139 S HA 0.133 4.629 4.470 0.044 0.000 0.216 139 S C 0.297 174.887 174.600 -0.017 0.000 1.018 139 S CA 0.223 58.417 58.200 -0.011 0.000 0.911 139 S CB -0.416 62.779 63.200 -0.008 0.000 0.818 139 S HN 1.048 nan 8.310 nan 0.000 0.497 140 N N -0.696 117.994 118.700 -0.018 0.000 2.455 140 N HA 0.498 5.265 4.740 0.044 0.000 0.278 140 N C 0.463 175.956 175.510 -0.029 0.000 1.291 140 N CA -0.776 52.258 53.050 -0.025 0.000 0.780 140 N CB 1.247 39.720 38.487 -0.024 0.000 1.520 140 N HN -0.170 nan 8.380 nan 0.000 0.486 141 V N -0.481 119.411 119.914 -0.037 0.000 2.358 141 V HA -0.213 3.934 4.120 0.044 0.000 0.246 141 V C 2.479 178.550 176.094 -0.038 0.000 1.047 141 V CA 2.005 64.281 62.300 -0.040 0.000 1.035 141 V CB -1.147 30.649 31.823 -0.045 0.000 0.658 141 V HN 0.876 nan 8.190 nan 0.000 0.452 142 S N 0.650 116.330 115.700 -0.033 0.000 2.359 142 S HA -0.337 4.160 4.470 0.044 0.000 0.223 142 S C 1.962 176.547 174.600 -0.026 0.000 1.039 142 S CA 2.384 60.566 58.200 -0.030 0.000 1.042 142 S CB -0.448 62.740 63.200 -0.021 0.000 0.915 142 S HN 0.735 nan 8.310 nan 0.000 0.439 143 E N 0.363 120.553 120.200 -0.016 0.000 2.070 143 E HA -0.161 4.215 4.350 0.044 0.000 0.197 143 E C 2.134 178.732 176.600 -0.002 0.000 1.004 143 E CA 1.386 57.783 56.400 -0.003 0.000 0.805 143 E CB -0.368 29.334 29.700 0.003 0.000 0.744 143 E HN 0.372 nan 8.360 nan 0.000 0.451 144 L N 0.555 121.769 121.223 -0.016 0.000 2.043 144 L HA -0.205 4.162 4.340 0.044 0.000 0.212 144 L C 2.369 179.216 176.870 -0.038 0.000 1.075 144 L CA 1.673 56.498 54.840 -0.025 0.000 0.752 144 L CB -0.406 41.622 42.059 -0.051 0.000 0.891 144 L HN 0.222 nan 8.230 nan 0.000 0.432 145 M N -1.048 118.514 119.600 -0.063 0.000 2.296 145 M HA -0.010 4.497 4.480 0.044 0.000 0.265 145 M C 1.903 178.164 176.300 -0.066 0.000 1.064 145 M CA 1.823 57.061 55.300 -0.104 0.000 1.109 145 M CB -0.929 31.583 32.600 -0.146 0.000 1.396 145 M HN 0.159 nan 8.290 nan 0.000 0.430 146 G N -0.416 108.367 108.800 -0.029 0.000 2.453 146 G HA2 -0.021 3.966 3.960 0.044 0.000 0.215 146 G HA3 -0.021 3.966 3.960 0.044 0.000 0.215 146 G C 1.523 176.432 174.900 0.014 0.000 1.147 146 G CA 0.499 45.595 45.100 -0.007 0.000 0.802 146 G HN 0.522 nan 8.290 nan 0.000 0.535 147 I N 0.318 120.914 120.570 0.042 0.000 2.394 147 I HA -0.097 4.100 4.170 0.044 0.000 0.251 147 I C 2.684 178.848 176.117 0.078 0.000 1.136 147 I CA 0.810 62.170 61.300 0.099 0.000 1.425 147 I CB 0.028 38.123 38.000 0.158 0.000 1.079 147 I HN 0.150 nan 8.210 nan 0.000 0.425 148 E N 0.950 121.187 120.200 0.063 0.000 2.072 148 E HA -0.144 4.232 4.350 0.044 0.000 0.190 148 E C 2.230 178.816 176.600 -0.022 0.000 0.982 148 E CA 1.310 57.761 56.400 0.085 0.000 0.803 148 E CB -0.125 29.585 29.700 0.017 0.000 0.755 148 E HN 0.515 nan 8.360 nan 0.000 0.453 149 G N 1.418 110.193 108.800 -0.042 0.000 2.421 149 G HA2 -0.259 3.727 3.960 0.044 0.000 0.216 149 G HA3 -0.259 3.727 3.960 0.044 0.000 0.216 149 G C 1.489 176.321 174.900 -0.114 0.000 1.171 149 G CA 0.610 45.679 45.100 -0.051 0.000 0.775 149 G HN 0.207 nan 8.290 nan 0.000 0.543 150 N N 1.324 119.934 118.700 -0.149 0.000 2.149 150 N HA -0.080 4.686 4.740 0.044 0.000 0.188 150 N C 2.396 177.535 175.510 -0.619 0.000 1.019 150 N CA 1.288 54.186 53.050 -0.254 0.000 0.857 150 N CB -0.432 37.969 38.487 -0.143 0.000 0.997 150 N HN 0.339 nan 8.380 nan 0.000 0.426 151 A N 0.926 123.288 122.820 -0.763 0.000 1.897 151 A HA -0.058 4.288 4.320 0.044 0.000 0.215 151 A C 2.317 179.623 177.584 -0.464 0.000 1.181 151 A CA 1.252 52.742 52.037 -0.912 0.000 0.620 151 A CB -0.350 18.156 19.000 -0.823 0.000 0.821 151 A HN 0.153 nan 8.150 nan 0.000 0.443 152 R N -0.101 120.199 120.500 -0.332 0.000 2.073 152 R HA -0.080 4.286 4.340 0.044 0.000 0.234 152 R C 2.283 178.368 176.300 -0.358 0.000 1.134 152 R CA 2.435 58.318 56.100 -0.363 0.000 0.952 152 R CB -0.998 29.119 30.300 -0.305 0.000 0.850 152 R HN 0.488 nan 8.270 nan 0.000 0.433 153 E N 0.871 120.973 120.200 -0.164 0.000 2.065 153 E HA -0.301 4.076 4.350 0.044 0.000 0.201 153 E C 1.842 178.456 176.600 0.023 0.000 1.016 153 E CA 1.844 58.256 56.400 0.020 0.000 0.818 153 E CB -0.981 28.732 29.700 0.021 0.000 0.749 153 E HN 0.605 nan 8.360 nan 0.000 0.453 154 E N -0.740 119.418 120.200 -0.070 0.000 2.110 154 E HA -0.139 4.238 4.350 0.044 0.000 0.193 154 E C 1.846 178.471 176.600 0.042 0.000 0.988 154 E CA 1.492 57.894 56.400 0.003 0.000 0.804 154 E CB -0.625 29.080 29.700 0.009 0.000 0.745 154 E HN 0.780 nan 8.360 nan 0.000 0.458 155 Y N -0.689 119.521 120.300 -0.150 0.000 2.293 155 Y HA -0.184 4.394 4.550 0.046 0.000 0.291 155 Y C 1.324 177.237 175.900 0.022 0.000 1.137 155 Y CA 1.344 59.382 58.100 -0.104 0.000 1.202 155 Y CB -0.264 38.066 38.460 -0.215 0.000 0.990 155 Y HN 0.031 nan 8.280 nan 0.000 0.537 156 Y N 0.183 120.460 120.300 -0.037 0.000 2.352 156 Y HA -0.146 4.426 4.550 0.036 0.000 0.292 156 Y C 2.770 178.625 175.900 -0.075 0.000 1.136 156 Y CA 0.985 59.024 58.100 -0.102 0.000 1.227 156 Y CB -0.927 37.536 38.460 0.005 0.000 0.991 156 Y HN 0.172 nan 8.280 nan 0.000 0.545 157 S N -0.606 115.165 115.700 0.117 0.000 2.356 157 S HA -0.175 4.321 4.470 0.044 0.000 0.223 157 S C 2.032 176.652 174.600 0.034 0.000 1.032 157 S CA 1.318 59.562 58.200 0.072 0.000 1.005 157 S CB -0.205 63.035 63.200 0.068 0.000 0.867 157 S HN 0.308 nan 8.310 nan 0.000 0.449 158 M N 0.735 120.330 119.600 -0.008 0.000 2.319 158 M HA 0.154 4.661 4.480 0.044 0.000 0.265 158 M C 1.818 178.099 176.300 -0.033 0.000 1.068 158 M CA 0.848 56.138 55.300 -0.017 0.000 1.118 158 M CB -1.155 31.440 32.600 -0.008 0.000 1.395 158 M HN 0.275 nan 8.290 nan 0.000 0.435 159 I N 0.451 120.968 120.570 -0.089 0.000 2.850 159 I HA -0.210 3.986 4.170 0.044 0.000 0.266 159 I C 0.094 176.269 176.117 0.096 0.000 1.257 159 I CA 0.669 61.977 61.300 0.013 0.000 1.465 159 I CB -0.318 37.700 38.000 0.031 0.000 1.091 159 I HN 0.133 nan 8.210 nan 0.000 0.467 160 D N 1.722 122.165 120.400 0.072 0.000 2.688 160 D HA 0.041 4.708 4.640 0.044 0.000 0.228 160 D C 0.461 176.785 176.300 0.041 0.000 1.116 160 D CA 0.224 54.268 54.000 0.075 0.000 1.023 160 D CB 0.206 41.048 40.800 0.070 0.000 1.100 160 D HN 0.181 nan 8.370 nan 0.000 0.487 161 S N 0.330 116.050 115.700 0.034 0.000 2.497 161 S HA 0.268 4.765 4.470 0.044 0.000 0.176 161 S C 1.159 175.755 174.600 -0.007 0.000 1.445 161 S CA -0.686 57.519 58.200 0.008 0.000 1.092 161 S CB 0.103 63.303 63.200 -0.000 0.000 1.216 161 S HN 0.194 nan 8.310 nan 0.000 0.486 162 L N 1.199 122.417 121.223 -0.008 0.000 2.034 162 L HA 0.303 4.670 4.340 0.044 0.000 0.203 162 L C 1.605 178.433 176.870 -0.069 0.000 1.074 162 L CA 1.041 55.859 54.840 -0.038 0.000 0.748 162 L CB -0.343 41.713 42.059 -0.005 0.000 0.905 162 L HN 0.616 nan 8.230 nan 0.000 0.439 163 V N -1.083 118.801 119.914 -0.050 0.000 2.611 163 V HA 0.405 4.551 4.120 0.044 0.000 0.286 163 V C 0.491 176.565 176.094 -0.034 0.000 1.118 163 V CA -0.095 62.187 62.300 -0.031 0.000 1.334 163 V CB 0.378 32.186 31.823 -0.024 0.000 1.555 163 V HN 0.165 nan 8.190 nan 0.000 0.594 164 S N -0.210 115.464 115.700 -0.042 0.000 4.311 164 S HA 0.502 4.998 4.470 0.044 0.000 0.200 164 S C -0.128 174.445 174.600 -0.045 0.000 1.007 164 S CA -0.082 58.085 58.200 -0.055 0.000 1.754 164 S CB 0.808 63.958 63.200 -0.083 0.000 0.728 164 S HN 0.640 nan 8.310 nan 0.000 0.760 165 D N 1.893 122.249 120.400 -0.074 0.000 2.879 165 D HA 0.214 4.880 4.640 0.044 0.000 0.351 165 D C -1.225 175.044 176.300 -0.052 0.000 1.239 165 D CA 0.024 53.998 54.000 -0.043 0.000 0.771 165 D CB 0.457 41.237 40.800 -0.033 0.000 1.176 165 D HN 0.349 nan 8.370 nan 0.000 0.496 166 E N 0.891 121.088 120.200 -0.005 0.000 2.055 166 E HA 0.636 5.013 4.350 0.044 0.000 0.274 166 E C 0.719 177.439 176.600 0.201 0.000 0.949 166 E CA -0.249 56.218 56.400 0.113 0.000 0.775 166 E CB 1.775 31.558 29.700 0.138 0.000 1.097 166 E HN 0.340 nan 8.360 nan 0.000 0.404 177 P HA 0.481 nan 4.420 nan 0.000 0.280 177 P C -2.560 174.818 177.300 0.130 0.000 1.278 177 P CA -0.868 62.361 63.100 0.216 0.000 0.787 177 P CB -0.065 31.745 31.700 0.184 0.000 1.163 178 P HA 0.207 nan 4.420 nan 0.000 0.298 178 P C -0.456 176.816 177.300 -0.047 0.000 1.365 178 P CA -0.500 62.617 63.100 0.028 0.000 0.835 178 P CB 0.706 32.423 31.700 0.028 0.000 0.948 179 K N 1.914 122.281 120.400 -0.056 0.000 3.100 179 K HA 0.229 4.576 4.320 0.044 0.000 0.256 179 K C 0.226 176.726 176.600 -0.166 0.000 1.146 179 K CA -0.300 55.928 56.287 -0.098 0.000 1.233 179 K CB -1.321 31.147 32.500 -0.054 0.000 1.226 179 K HN 0.700 nan 8.250 nan 0.000 0.442 180 N N -1.554 116.996 118.700 -0.250 0.000 3.521 180 N HA 0.216 4.983 4.740 0.044 0.000 0.228 180 N C -0.048 175.221 175.510 -0.402 0.000 1.328 180 N CA -0.728 52.147 53.050 -0.293 0.000 0.907 180 N CB 0.011 38.439 38.487 -0.097 0.000 1.487 180 N HN -0.076 nan 8.380 nan 0.000 0.503 181 F N 1.025 120.791 119.950 -0.306 0.000 2.074 181 F HA 0.159 4.712 4.527 0.043 0.000 0.293 181 F C 2.470 178.162 175.800 -0.180 0.000 1.116 181 F CA 1.672 59.355 58.000 -0.528 0.000 1.212 181 F CB -0.749 37.986 39.000 -0.442 0.000 0.998 181 F HN 0.659 nan 8.300 nan 0.000 0.471 182 A N 0.501 123.426 122.820 0.176 0.000 1.865 182 A HA -0.264 4.082 4.320 0.044 0.000 0.217 182 A C 1.939 179.458 177.584 -0.107 0.000 1.191 182 A CA 2.243 54.346 52.037 0.109 0.000 0.623 182 A CB -1.262 17.786 19.000 0.080 0.000 0.826 182 A HN 0.410 nan 8.150 nan 0.000 0.444 183 N N -0.662 117.968 118.700 -0.116 0.000 2.182 183 N HA -0.138 4.628 4.740 0.044 0.000 0.192 183 N C 1.602 177.081 175.510 -0.051 0.000 1.007 183 N CA 2.080 55.058 53.050 -0.119 0.000 0.873 183 N CB -0.335 38.104 38.487 -0.079 0.000 0.998 183 N HN 0.573 nan 8.380 nan 0.000 0.436 184 T N -0.175 114.375 114.554 -0.006 0.000 2.851 184 T HA 0.076 4.453 4.350 0.044 0.000 0.262 184 T C 1.917 176.672 174.700 0.092 0.000 1.043 184 T CA 0.478 62.618 62.100 0.066 0.000 1.140 184 T CB -0.108 68.840 68.868 0.134 0.000 0.872 184 T HN 0.122 nan 8.240 nan 0.000 0.446 185 L N 0.660 121.977 121.223 0.155 0.000 2.093 185 L HA -0.049 4.317 4.340 0.044 0.000 0.208 185 L C 2.356 179.293 176.870 0.112 0.000 1.085 185 L CA 0.701 55.638 54.840 0.162 0.000 0.755 185 L CB -0.504 41.827 42.059 0.454 0.000 0.904 185 L HN 0.219 nan 8.230 nan 0.000 0.435 186 I N -0.626 119.926 120.570 -0.031 0.000 2.202 186 I HA -0.219 3.977 4.170 0.044 0.000 0.242 186 I C 2.646 178.774 176.117 0.019 0.000 1.091 186 I CA 1.321 62.578 61.300 -0.071 0.000 1.368 186 I CB -1.333 36.497 38.000 -0.284 0.000 1.058 186 I HN 0.144 nan 8.210 nan 0.000 0.410 187 S N 0.883 116.605 115.700 0.038 0.000 2.383 187 S HA -0.197 4.300 4.470 0.044 0.000 0.229 187 S C 1.896 176.565 174.600 0.115 0.000 1.030 187 S CA 1.326 59.590 58.200 0.107 0.000 1.002 187 S CB -0.511 62.781 63.200 0.153 0.000 0.829 187 S HN 0.370 nan 8.310 nan 0.000 0.467 188 F N 2.256 122.138 119.950 -0.113 0.000 2.074 188 F HA 0.086 4.661 4.527 0.080 0.000 0.293 188 F C 2.433 178.097 175.800 -0.228 0.000 1.116 188 F CA 1.268 59.128 58.000 -0.232 0.000 1.212 188 F CB -1.155 37.517 39.000 -0.546 0.000 0.998 188 F HN 0.216 nan 8.300 nan 0.000 0.471 189 G N 0.193 108.943 108.800 -0.083 0.000 2.469 189 G HA2 -0.358 3.629 3.960 0.044 0.000 0.219 189 G HA3 -0.358 3.629 3.960 0.044 0.000 0.219 189 G C 1.568 176.407 174.900 -0.101 0.000 1.150 189 G CA 1.230 46.423 45.100 0.155 0.000 0.763 189 G HN 0.333 nan 8.290 nan 0.000 0.561 190 N N 0.822 119.429 118.700 -0.154 0.000 2.043 190 N HA -0.088 4.679 4.740 0.044 0.000 0.193 190 N C 2.618 177.662 175.510 -0.776 0.000 1.037 190 N CA 1.377 54.153 53.050 -0.457 0.000 0.851 190 N CB -0.728 37.575 38.487 -0.307 0.000 1.027 190 N HN 0.229 nan 8.380 nan 0.000 0.422 191 S N 1.049 116.533 115.700 -0.359 0.000 2.380 191 S HA -0.141 4.355 4.470 0.044 0.000 0.229 191 S C 2.090 176.547 174.600 -0.238 0.000 1.050 191 S CA 1.084 59.200 58.200 -0.140 0.000 1.100 191 S CB -0.570 62.693 63.200 0.104 0.000 0.984 191 S HN 0.263 nan 8.310 nan 0.000 0.434 192 L N 0.472 121.467 121.223 -0.380 0.000 2.042 192 L HA -0.158 4.209 4.340 0.044 0.000 0.210 192 L C 2.413 179.145 176.870 -0.229 0.000 1.076 192 L CA 0.872 55.454 54.840 -0.430 0.000 0.749 192 L CB -0.496 40.972 42.059 -0.985 0.000 0.893 192 L HN 0.283 nan 8.230 nan 0.000 0.432 193 L N -1.273 119.833 121.223 -0.195 0.000 2.056 193 L HA -0.221 4.145 4.340 0.044 0.000 0.207 193 L C 2.437 179.269 176.870 -0.064 0.000 1.078 193 L CA 1.809 56.629 54.840 -0.033 0.000 0.749 193 L CB -0.713 41.299 42.059 -0.079 0.000 0.901 193 L HN 0.108 nan 8.230 nan 0.000 0.433 194 Y N 0.148 120.381 120.300 -0.112 0.000 2.165 194 Y HA -0.220 4.293 4.550 -0.063 0.000 0.286 194 Y C 2.857 178.583 175.900 -0.289 0.000 1.155 194 Y CA 1.669 59.655 58.100 -0.189 0.000 1.164 194 Y CB -1.826 36.480 38.460 -0.256 0.000 0.978 194 Y HN 0.429 nan 8.280 nan 0.000 0.513 195 T N -4.449 109.940 114.554 -0.276 0.000 2.951 195 T HA -0.105 4.272 4.350 0.044 0.000 0.268 195 T C 1.882 176.386 174.700 -0.327 0.000 1.073 195 T CA 1.572 63.300 62.100 -0.620 0.000 1.134 195 T CB -0.764 67.499 68.868 -1.007 0.000 0.884 195 T HN 0.224 nan 8.240 nan 0.000 0.479 196 T N 1.886 116.381 114.554 -0.098 0.000 2.698 196 T HA -0.010 4.366 4.350 0.044 0.000 0.260 196 T C 2.149 176.852 174.700 0.005 0.000 1.044 196 T CA 1.268 63.385 62.100 0.028 0.000 1.149 196 T CB -0.593 68.348 68.868 0.122 0.000 0.864 196 T HN 0.222 nan 8.240 nan 0.000 0.419 197 V N 2.032 121.939 119.914 -0.012 0.000 2.282 197 V HA -0.166 3.980 4.120 0.044 0.000 0.249 197 V C 2.468 178.557 176.094 -0.008 0.000 1.057 197 V CA 1.529 63.819 62.300 -0.016 0.000 1.032 197 V CB -0.781 31.056 31.823 0.024 0.000 0.645 197 V HN 0.323 nan 8.190 nan 0.000 0.447 198 L N 0.337 121.541 121.223 -0.032 0.000 1.990 198 L HA -0.176 4.190 4.340 0.044 0.000 0.213 198 L C 2.542 179.469 176.870 0.096 0.000 1.072 198 L CA 2.398 57.208 54.840 -0.050 0.000 0.755 198 L CB -1.042 40.944 42.059 -0.121 0.000 0.889 198 L HN 0.316 nan 8.230 nan 0.000 0.432 199 S N -0.565 115.223 115.700 0.147 0.000 2.370 199 S HA -0.173 4.324 4.470 0.044 0.000 0.226 199 S C 1.939 176.631 174.600 0.153 0.000 1.033 199 S CA 1.714 60.020 58.200 0.178 0.000 1.011 199 S CB -0.452 62.859 63.200 0.185 0.000 0.852 199 S HN 0.468 nan 8.310 nan 0.000 0.457 200 L N 0.599 121.871 121.223 0.081 0.000 2.156 200 L HA 0.010 4.376 4.340 0.044 0.000 0.208 200 L C 2.039 178.929 176.870 0.033 0.000 1.095 200 L CA 0.800 55.662 54.840 0.035 0.000 0.770 200 L CB -0.420 41.622 42.059 -0.029 0.000 0.914 200 L HN 0.283 nan 8.230 nan 0.000 0.439 201 I N -1.502 119.103 120.570 0.059 0.000 2.315 201 I HA -0.329 3.868 4.170 0.044 0.000 0.248 201 I C 2.418 178.592 176.117 0.095 0.000 1.117 201 I CA 1.098 62.434 61.300 0.060 0.000 1.404 201 I CB -0.272 37.756 38.000 0.048 0.000 1.071 201 I HN 0.201 nan 8.210 nan 0.000 0.419 202 Y N 1.875 122.198 120.300 0.038 0.000 2.256 202 Y HA -0.263 4.308 4.550 0.035 0.000 0.288 202 Y C 2.031 177.864 175.900 -0.111 0.000 1.155 202 Y CA 1.556 59.620 58.100 -0.060 0.000 1.203 202 Y CB -0.344 38.005 38.460 -0.185 0.000 0.980 202 Y HN 0.251 nan 8.280 nan 0.000 0.530 203 Q N 0.610 120.344 119.800 -0.111 0.000 2.253 203 Q HA 0.120 4.487 4.340 0.044 0.000 0.210 203 Q C -0.063 175.820 176.000 -0.195 0.000 0.907 203 Q CA 0.502 56.211 55.803 -0.157 0.000 0.948 203 Q CB -0.002 28.742 28.738 0.011 0.000 1.033 203 Q HN 0.424 nan 8.270 nan 0.000 0.471 204 T N -5.623 108.788 114.554 -0.240 0.000 2.812 204 T HA 0.258 4.634 4.350 0.044 0.000 0.294 204 T C 0.099 174.658 174.700 -0.234 0.000 1.159 204 T CA -0.827 61.198 62.100 -0.124 0.000 1.008 204 T CB 0.867 69.755 68.868 0.033 0.000 1.289 204 T HN 0.075 nan 8.240 nan 0.000 0.514 205 H N -0.513 118.511 119.070 -0.077 0.000 2.556 205 H HA 0.379 4.961 4.556 0.044 0.000 0.268 205 H C 0.419 175.736 175.328 -0.019 0.000 0.996 205 H CA 0.138 56.142 56.048 -0.073 0.000 1.157 205 H CB -0.426 29.313 29.762 -0.038 0.000 1.355 205 H HN 0.237 nan 8.280 nan 0.000 0.597 206 L N 0.659 121.939 121.223 0.096 0.000 2.417 206 L HA 0.074 4.440 4.340 0.044 0.000 0.268 206 L C 0.528 177.444 176.870 0.077 0.000 1.158 206 L CA -0.227 54.671 54.840 0.096 0.000 0.819 206 L CB 0.608 42.730 42.059 0.106 0.000 1.112 206 L HN 0.206 nan 8.230 nan 0.000 0.458 207 D N 3.493 123.940 120.400 0.079 0.000 2.232 207 D HA 0.191 4.857 4.640 0.044 0.000 0.242 207 D C -1.849 174.472 176.300 0.034 0.000 1.093 207 D CA -1.802 52.242 54.000 0.073 0.000 0.845 207 D CB 2.138 42.984 40.800 0.077 0.000 1.124 207 D HN 0.233 nan 8.370 nan 0.000 0.467 208 P HA 0.056 nan 4.420 nan 0.000 0.245 208 P C 0.822 178.164 177.300 0.070 0.000 1.212 208 P CA 0.284 63.329 63.100 -0.091 0.000 0.774 208 P CB 0.425 31.839 31.700 -0.476 0.000 0.999 209 R N -0.533 120.038 120.500 0.119 0.000 2.246 209 R HA 0.229 4.596 4.340 0.044 0.000 0.199 209 R C 0.860 177.123 176.300 -0.062 0.000 0.984 209 R CA 0.297 56.468 56.100 0.117 0.000 1.015 209 R CB -0.012 30.398 30.300 0.183 0.000 0.930 209 R HN 0.232 nan 8.270 nan 0.000 0.475 210 I N 1.032 121.538 120.570 -0.107 0.000 2.328 210 I HA 0.292 4.489 4.170 0.044 0.000 0.287 210 I C 0.305 176.203 176.117 -0.366 0.000 1.012 210 I CA -0.523 60.593 61.300 -0.307 0.000 1.195 210 I CB 1.758 39.621 38.000 -0.228 0.000 1.350 210 I HN 0.018 nan 8.210 nan 0.000 0.464 211 G N 3.732 112.276 108.800 -0.427 0.000 2.714 211 G HA2 0.503 4.489 3.960 0.044 0.000 0.292 211 G HA3 0.503 4.489 3.960 0.044 0.000 0.292 211 G C -0.815 173.875 174.900 -0.350 0.000 1.308 211 G CA -0.101 44.809 45.100 -0.316 0.000 0.964 211 G HN 0.434 nan 8.290 nan 0.000 0.484 212 Y N -0.985 119.450 120.300 0.224 0.000 2.678 212 Y HA 0.233 4.807 4.550 0.039 0.000 0.274 212 Y C 2.283 178.267 175.900 0.139 0.000 1.114 212 Y CA 0.027 58.266 58.100 0.231 0.000 1.274 212 Y CB -0.335 38.229 38.460 0.173 0.000 1.438 212 Y HN 0.396 nan 8.280 nan 0.000 0.493 213 L N 0.149 121.530 121.223 0.263 0.000 2.005 213 L HA -0.039 4.328 4.340 0.044 0.000 0.207 213 L C 0.060 176.954 176.870 0.039 0.000 1.072 213 L CA 1.708 56.614 54.840 0.110 0.000 0.744 213 L CB -0.746 41.364 42.059 0.084 0.000 0.895 213 L HN 0.128 nan 8.230 nan 0.000 0.433 214 H N 0.545 119.640 119.070 0.042 0.000 2.646 214 H HA 0.281 4.876 4.556 0.065 0.000 0.325 214 H C -0.018 175.319 175.328 0.015 0.000 1.075 214 H CA -0.246 55.807 56.048 0.007 0.000 1.421 214 H CB 0.306 30.052 29.762 -0.026 0.000 1.461 214 H HN 0.354 nan 8.280 nan 0.000 0.525 215 E N 1.515 121.777 120.200 0.104 0.000 2.418 215 E HA 0.029 4.405 4.350 0.044 0.000 0.261 215 E C -0.567 175.991 176.600 -0.070 0.000 1.070 215 E CA -0.395 56.063 56.400 0.097 0.000 0.931 215 E CB 0.496 30.230 29.700 0.056 0.000 0.954 215 E HN 0.437 nan 8.360 nan 0.000 0.439 216 T N 4.016 118.416 114.554 -0.256 0.000 3.364 216 T HA 0.116 4.492 4.350 0.044 0.000 0.323 216 T C -0.554 173.684 174.700 -0.770 0.000 1.323 216 T CA -0.757 60.918 62.100 -0.709 0.000 1.073 216 T CB -0.817 67.266 68.868 -1.308 0.000 1.150 216 T HN 0.512 nan 8.240 nan 0.000 0.727 217 N N 0.982 119.368 118.700 -0.523 0.000 2.434 217 N HA 0.350 5.116 4.740 0.044 0.000 0.266 217 N C -0.810 174.327 175.510 -0.621 0.000 1.223 217 N CA -1.195 51.578 53.050 -0.462 0.000 0.972 217 N CB 0.345 38.715 38.487 -0.194 0.000 1.207 217 N HN 0.188 nan 8.380 nan 0.000 0.525 218 F N -1.048 118.837 119.950 -0.110 0.000 2.438 218 F HA 0.483 5.036 4.527 0.043 0.000 0.315 218 F C 1.043 176.761 175.800 -0.137 0.000 1.258 218 F CA -0.498 57.423 58.000 -0.133 0.000 1.180 218 F CB 0.441 39.370 39.000 -0.118 0.000 1.412 218 F HN 0.396 nan 8.300 nan 0.000 0.544 219 R N 0.704 121.170 120.500 -0.057 0.000 2.541 219 R HA 0.271 4.638 4.340 0.044 0.000 0.332 219 R C 0.363 176.570 176.300 -0.155 0.000 0.951 219 R CA -0.143 55.904 56.100 -0.088 0.000 1.136 219 R CB 1.218 31.474 30.300 -0.073 0.000 1.449 219 R HN 0.317 nan 8.270 nan 0.000 0.531 220 R N -0.264 120.112 120.500 -0.207 0.000 2.774 220 R HA 0.129 4.496 4.340 0.044 0.000 0.279 220 R C -1.866 174.265 176.300 -0.282 0.000 1.022 220 R CA -0.572 55.372 56.100 -0.260 0.000 0.855 220 R CB 0.247 30.460 30.300 -0.147 0.000 1.279 220 R HN -0.201 nan 8.270 nan 0.000 0.485 221 F N 0.682 120.564 119.950 -0.114 0.000 2.384 221 F HA 0.416 4.979 4.527 0.059 0.000 0.338 221 F C 1.316 177.004 175.800 -0.187 0.000 1.103 221 F CA 0.084 57.993 58.000 -0.152 0.000 1.157 221 F CB 1.895 40.801 39.000 -0.157 0.000 1.167 221 F HN 0.599 nan 8.300 nan 0.000 0.529 222 S N 1.417 117.126 115.700 0.015 0.000 2.731 222 S HA -0.003 4.493 4.470 0.044 0.000 0.244 222 S C 1.629 176.167 174.600 -0.103 0.000 1.084 222 S CA -0.200 57.938 58.200 -0.103 0.000 0.877 222 S CB -0.203 62.931 63.200 -0.110 0.000 0.798 222 S HN 0.557 nan 8.310 nan 0.000 0.496 223 L N 4.548 125.739 121.223 -0.053 0.000 2.081 223 L HA -0.125 4.242 4.340 0.044 0.000 0.212 223 L C 1.977 178.840 176.870 -0.013 0.000 1.080 223 L CA 1.830 56.666 54.840 -0.006 0.000 0.754 223 L CB -0.838 41.232 42.059 0.020 0.000 0.893 223 L HN 0.461 nan 8.230 nan 0.000 0.433 224 N N -0.655 118.009 118.700 -0.060 0.000 2.331 224 N HA -0.188 4.579 4.740 0.044 0.000 0.180 224 N C 1.759 177.239 175.510 -0.051 0.000 1.019 224 N CA 1.637 54.659 53.050 -0.048 0.000 0.881 224 N CB -0.559 37.873 38.487 -0.092 0.000 0.972 224 N HN 0.476 nan 8.380 nan 0.000 0.435 225 L N 0.230 121.320 121.223 -0.223 0.000 2.068 225 L HA -0.037 4.330 4.340 0.044 0.000 0.204 225 L C 1.869 178.598 176.870 -0.235 0.000 1.076 225 L CA 1.115 55.703 54.840 -0.421 0.000 0.753 225 L CB -0.611 40.888 42.059 -0.933 0.000 0.910 225 L HN -0.032 nan 8.230 nan 0.000 0.439 226 D N 0.692 120.994 120.400 -0.163 0.000 2.126 226 D HA -0.220 4.447 4.640 0.044 0.000 0.190 226 D C 2.154 178.533 176.300 0.132 0.000 1.001 226 D CA 1.393 55.474 54.000 0.136 0.000 0.841 226 D CB -0.061 40.849 40.800 0.184 0.000 0.949 226 D HN 0.121 nan 8.370 nan 0.000 0.446 227 I N 0.591 121.237 120.570 0.127 0.000 2.439 227 I HA -0.116 4.081 4.170 0.044 0.000 0.251 227 I C 2.365 178.640 176.117 0.263 0.000 1.139 227 I CA 0.581 61.992 61.300 0.185 0.000 1.438 227 I CB -1.213 36.898 38.000 0.185 0.000 1.085 227 I HN -0.094 nan 8.210 nan 0.000 0.427 228 A N 0.792 123.755 122.820 0.239 0.000 1.917 228 A HA -0.212 4.134 4.320 0.044 0.000 0.219 228 A C 2.111 179.839 177.584 0.240 0.000 1.182 228 A CA 1.480 53.692 52.037 0.293 0.000 0.633 228 A CB -0.458 18.796 19.000 0.424 0.000 0.819 228 A HN 0.352 nan 8.150 nan 0.000 0.448 229 E N -0.229 120.083 120.200 0.186 0.000 2.147 229 E HA -0.218 4.159 4.350 0.044 0.000 0.199 229 E C 1.842 178.438 176.600 -0.006 0.000 1.005 229 E CA 1.150 57.611 56.400 0.102 0.000 0.810 229 E CB -0.523 29.232 29.700 0.092 0.000 0.736 229 E HN 0.515 nan 8.360 nan 0.000 0.460 230 L N -0.748 120.440 121.223 -0.058 0.000 2.131 230 L HA -0.118 4.248 4.340 0.044 0.000 0.210 230 L C 1.857 178.473 176.870 -0.423 0.000 1.092 230 L CA 1.368 56.023 54.840 -0.307 0.000 0.759 230 L CB -0.482 41.258 42.059 -0.532 0.000 0.903 230 L HN 0.056 nan 8.230 nan 0.000 0.435 231 F N -1.477 118.473 119.950 0.001 0.000 2.664 231 F HA 0.150 4.713 4.527 0.060 0.000 0.303 231 F C 1.927 177.722 175.800 -0.009 0.000 1.092 231 F CA -0.149 57.853 58.000 0.002 0.000 1.305 231 F CB -0.322 38.688 39.000 0.018 0.000 1.054 231 F HN -0.094 nan 8.300 nan 0.000 0.565 232 K N 0.634 121.082 120.400 0.079 0.000 2.057 232 K HA -0.108 4.239 4.320 0.044 0.000 0.207 232 K C -0.769 175.810 176.600 -0.035 0.000 1.049 232 K CA 1.469 57.781 56.287 0.040 0.000 0.931 232 K CB -1.060 31.452 32.500 0.020 0.000 0.714 232 K HN 0.171 nan 8.250 nan 0.000 0.440 233 P HA -0.159 nan 4.420 nan 0.000 0.213 233 P C 0.989 178.188 177.300 -0.167 0.000 1.170 233 P CA 1.648 64.482 63.100 -0.443 0.000 0.893 233 P CB 0.015 31.482 31.700 -0.388 0.000 0.784 234 A N -1.196 121.668 122.820 0.074 0.000 2.019 234 A HA -0.106 4.240 4.320 0.044 0.000 0.219 234 A C 2.139 179.823 177.584 0.168 0.000 1.164 234 A CA 1.857 54.015 52.037 0.201 0.000 0.644 234 A CB -1.309 17.820 19.000 0.216 0.000 0.805 234 A HN 0.094 nan 8.150 nan 0.000 0.449 235 V N -2.038 117.960 119.914 0.139 0.000 2.911 235 V HA -0.016 4.131 4.120 0.044 0.000 0.237 235 V C 2.246 178.439 176.094 0.164 0.000 1.156 235 V CA 1.186 63.559 62.300 0.122 0.000 1.180 235 V CB 0.270 32.169 31.823 0.128 0.000 0.932 235 V HN 0.263 nan 8.190 nan 0.000 0.483 236 V N 0.059 120.076 119.914 0.172 0.000 2.436 236 V HA -0.045 4.101 4.120 0.044 0.000 0.240 236 V C 2.107 178.340 176.094 0.233 0.000 1.040 236 V CA 1.689 64.120 62.300 0.219 0.000 1.052 236 V CB -0.488 31.444 31.823 0.181 0.000 0.707 236 V HN 0.449 nan 8.190 nan 0.000 0.469 237 D N 0.374 120.867 120.400 0.155 0.000 2.097 237 D HA -0.143 4.524 4.640 0.044 0.000 0.197 237 D C 2.180 178.705 176.300 0.375 0.000 0.984 237 D CA 1.331 55.451 54.000 0.199 0.000 0.826 237 D CB -0.331 40.386 40.800 -0.139 0.000 0.973 237 D HN 0.269 nan 8.370 nan 0.000 0.460 238 R N 0.336 121.065 120.500 0.382 0.000 2.103 238 R HA -0.164 4.202 4.340 0.044 0.000 0.242 238 R C 2.274 178.724 176.300 0.251 0.000 1.142 238 R CA 1.054 57.433 56.100 0.464 0.000 0.960 238 R CB -0.508 30.026 30.300 0.390 0.000 0.858 238 R HN 0.125 nan 8.270 nan 0.000 0.439 239 L N 0.088 121.421 121.223 0.182 0.000 2.141 239 L HA -0.103 4.263 4.340 0.044 0.000 0.209 239 L C 1.989 178.937 176.870 0.129 0.000 1.094 239 L CA 1.389 56.269 54.840 0.066 0.000 0.763 239 L CB -0.422 41.611 42.059 -0.043 0.000 0.908 239 L HN 0.241 nan 8.230 nan 0.000 0.437 240 F N -0.922 119.095 119.950 0.112 0.000 2.163 240 F HA -0.125 4.429 4.527 0.045 0.000 0.297 240 F C 1.935 177.813 175.800 0.131 0.000 1.094 240 F CA 1.514 59.604 58.000 0.150 0.000 1.290 240 F CB -0.222 38.884 39.000 0.175 0.000 1.017 240 F HN -0.020 nan 8.300 nan 0.000 0.483 241 L N 0.159 121.378 121.223 -0.007 0.000 2.049 241 L HA -0.152 4.215 4.340 0.044 0.000 0.203 241 L C 1.775 178.579 176.870 -0.110 0.000 1.074 241 L CA 1.015 55.771 54.840 -0.141 0.000 0.749 241 L CB -0.624 41.485 42.059 0.083 0.000 0.907 241 L HN 0.057 nan 8.230 nan 0.000 0.439 242 N N -0.090 118.598 118.700 -0.020 0.000 2.575 242 N HA -0.069 4.697 4.740 0.044 0.000 0.192 242 N C 1.301 176.782 175.510 -0.048 0.000 1.200 242 N CA 0.613 53.645 53.050 -0.030 0.000 0.897 242 N CB 0.585 39.070 38.487 -0.002 0.000 0.990 242 N HN 0.222 nan 8.380 nan 0.000 0.449 243 L N -0.897 120.286 121.223 -0.067 0.000 2.547 243 L HA 0.206 4.572 4.340 0.044 0.000 0.218 243 L C 1.776 178.607 176.870 -0.065 0.000 1.048 243 L CA 0.484 55.292 54.840 -0.053 0.000 0.859 243 L CB -0.225 41.819 42.059 -0.025 0.000 1.128 243 L HN -0.187 nan 8.230 nan 0.000 0.483 244 V N -0.019 119.800 119.914 -0.158 0.000 2.407 244 V HA -0.151 3.996 4.120 0.044 0.000 0.245 244 V C 2.255 178.267 176.094 -0.136 0.000 1.041 244 V CA 1.680 63.873 62.300 -0.180 0.000 1.040 244 V CB -0.289 31.287 31.823 -0.412 0.000 0.671 244 V HN 0.509 nan 8.190 nan 0.000 0.455 245 N N 0.889 119.504 118.700 -0.142 0.000 2.025 245 N HA -0.153 4.614 4.740 0.044 0.000 0.194 245 N C 1.869 177.340 175.510 -0.065 0.000 1.044 245 N CA 2.385 55.378 53.050 -0.095 0.000 0.851 245 N CB -0.982 37.456 38.487 -0.081 0.000 1.036 245 N HN 0.694 nan 8.380 nan 0.000 0.422 246 T N -1.919 112.601 114.554 -0.055 0.000 3.228 246 T HA 0.082 4.459 4.350 0.044 0.000 0.261 246 T C 0.893 175.575 174.700 -0.030 0.000 1.171 246 T CA 0.958 63.035 62.100 -0.039 0.000 1.056 246 T CB -0.949 67.899 68.868 -0.034 0.000 0.938 246 T HN 0.533 nan 8.240 nan 0.000 0.539 247 R N 0.440 120.920 120.500 -0.032 0.000 3.188 247 R HA -0.228 4.138 4.340 0.044 0.000 0.247 247 R C 0.830 177.133 176.300 0.004 0.000 0.918 247 R CA 1.690 57.780 56.100 -0.017 0.000 0.629 247 R CB -3.351 26.934 30.300 -0.024 0.000 1.087 247 R HN 0.824 nan 8.270 nan 0.000 0.462 248 Q N -1.328 118.482 119.800 0.017 0.000 2.392 248 Q HA 0.380 4.746 4.340 0.044 0.000 0.219 248 Q C 1.435 177.502 176.000 0.112 0.000 0.895 248 Q CA 1.013 56.840 55.803 0.040 0.000 0.929 248 Q CB 0.709 29.450 28.738 0.006 0.000 1.077 248 Q HN 1.102 nan 8.270 nan 0.000 0.532 249 I N 1.368 122.010 120.570 0.119 0.000 2.291 249 I HA 0.491 4.688 4.170 0.044 0.000 0.290 249 I C 0.140 176.406 176.117 0.248 0.000 1.050 249 I CA -0.015 61.425 61.300 0.233 0.000 1.245 249 I CB -0.393 37.717 38.000 0.182 0.000 1.405 249 I HN 0.242 nan 8.210 nan 0.000 0.478 250 N N 2.785 121.632 118.700 0.245 0.000 2.489 250 N HA 0.353 5.119 4.740 0.044 0.000 0.284 250 N C 0.767 176.319 175.510 0.071 0.000 1.158 250 N CA 0.107 53.166 53.050 0.016 0.000 0.965 250 N CB 0.458 38.844 38.487 -0.169 0.000 1.195 250 N HN 0.801 nan 8.380 nan 0.000 0.506 251 E N -0.138 120.110 120.200 0.079 0.000 2.171 251 E HA -0.209 4.167 4.350 0.044 0.000 0.197 251 E C 2.291 179.029 176.600 0.229 0.000 0.997 251 E CA 1.742 58.267 56.400 0.208 0.000 0.810 251 E CB -0.184 29.561 29.700 0.075 0.000 0.738 251 E HN 0.775 nan 8.360 nan 0.000 0.467 252 K N 0.980 121.384 120.400 0.006 0.000 2.504 252 K HA -0.082 4.264 4.320 0.044 0.000 0.195 252 K C 1.163 177.705 176.600 -0.096 0.000 1.036 252 K CA 0.990 57.246 56.287 -0.052 0.000 0.984 252 K CB -0.964 31.453 32.500 -0.137 0.000 0.788 252 K HN 0.370 nan 8.250 nan 0.000 0.488 253 H N -1.454 117.576 119.070 -0.067 0.000 2.543 253 H HA 0.283 4.867 4.556 0.047 0.000 0.269 253 H C -0.671 174.331 175.328 -0.544 0.000 1.005 253 H CA -0.319 55.537 56.048 -0.319 0.000 1.146 253 H CB -0.211 29.284 29.762 -0.445 0.000 1.353 253 H HN 0.423 nan 8.280 nan 0.000 0.595 254 F N 0.032 120.033 119.950 0.084 0.000 2.546 254 F HA 0.264 4.816 4.527 0.041 0.000 0.320 254 F C -0.236 175.557 175.800 -0.011 0.000 1.076 254 F CA -1.286 56.727 58.000 0.021 0.000 0.928 254 F CB 1.624 40.654 39.000 0.050 0.000 1.189 254 F HN -0.109 nan 8.300 nan 0.000 0.465 255 D N 1.120 121.605 120.400 0.141 0.000 2.303 255 D HA 0.351 5.018 4.640 0.044 0.000 0.236 255 D C 0.307 176.633 176.300 0.043 0.000 1.068 255 D CA -0.070 53.968 54.000 0.064 0.000 0.830 255 D CB 1.558 42.369 40.800 0.018 0.000 1.109 255 D HN 0.745 nan 8.370 nan 0.000 0.496 256 E N 3.088 123.304 120.200 0.028 0.000 2.594 256 E HA 0.176 4.552 4.350 0.044 0.000 0.300 256 E C 0.337 176.933 176.600 -0.006 0.000 1.568 256 E CA -0.132 56.264 56.400 -0.006 0.000 1.811 256 E CB -0.975 28.725 29.700 -0.001 0.000 1.458 256 E HN 0.473 nan 8.360 nan 0.000 0.470 257 I N 2.162 122.731 120.570 -0.002 0.000 2.306 257 I HA 0.233 4.429 4.170 0.044 0.000 0.288 257 I C 0.148 176.269 176.117 0.006 0.000 1.036 257 I CA -0.503 60.801 61.300 0.006 0.000 1.221 257 I CB 0.624 38.632 38.000 0.013 0.000 1.385 257 I HN 0.473 nan 8.210 nan 0.000 0.472 258 S N 3.584 119.287 115.700 0.005 0.000 3.223 258 S HA -0.147 4.349 4.470 0.044 0.000 0.856 258 S C 0.681 175.289 174.600 0.014 0.000 1.073 258 S CA 0.767 58.975 58.200 0.013 0.000 1.177 258 S CB -1.086 62.129 63.200 0.026 0.000 0.847 258 S HN 1.566 nan 8.310 nan 0.000 0.266 259 E N 0.307 120.513 120.200 0.009 0.000 4.145 259 E HA -0.034 4.343 4.350 0.044 0.000 0.296 259 E C 1.114 177.713 176.600 -0.003 0.000 0.666 259 E CA 2.783 59.191 56.400 0.012 0.000 1.214 259 E CB -2.068 27.652 29.700 0.035 0.000 1.679 259 E HN 3.090 nan 8.360 nan 0.000 0.406 260 G N -2.300 106.489 108.800 -0.017 0.000 2.399 260 G HA2 0.532 4.519 3.960 0.044 0.000 0.256 260 G HA3 0.532 4.519 3.960 0.044 0.000 0.256 260 G C -1.041 173.816 174.900 -0.072 0.000 1.236 260 G CA -0.278 44.789 45.100 -0.056 0.000 0.914 260 G HN 0.985 nan 8.290 nan 0.000 0.482 261 L N 0.894 122.057 121.223 -0.101 0.000 2.334 261 L HA 0.790 5.157 4.340 0.044 0.000 0.273 261 L C 0.526 177.376 176.870 -0.035 0.000 1.013 261 L CA -0.898 53.883 54.840 -0.097 0.000 0.816 261 L CB 1.874 43.785 42.059 -0.248 0.000 1.278 261 L HN 0.925 nan 8.230 nan 0.000 0.431 262 M N 1.190 120.792 119.600 0.004 0.000 2.849 262 M HA 0.657 5.164 4.480 0.044 0.000 0.299 262 M C -1.510 174.799 176.300 0.016 0.000 1.223 262 M CA -0.761 54.510 55.300 -0.048 0.000 0.856 262 M CB 2.097 34.642 32.600 -0.093 0.000 1.680 262 M HN 0.365 nan 8.290 nan 0.000 0.506 263 L N 1.992 123.105 121.223 -0.184 0.000 2.334 263 L HA 0.513 4.879 4.340 0.044 0.000 0.275 263 L C -0.374 176.293 176.870 -0.338 0.000 1.036 263 L CA -0.080 54.531 54.840 -0.381 0.000 0.807 263 L CB 1.344 42.992 42.059 -0.685 0.000 1.231 263 L HN 0.785 nan 8.230 nan 0.000 0.438 264 N N 1.304 119.796 118.700 -0.347 0.000 2.399 264 N HA 0.008 4.774 4.740 0.044 0.000 0.250 264 N C 0.393 175.731 175.510 -0.286 0.000 1.272 264 N CA -0.120 52.789 53.050 -0.235 0.000 0.928 264 N CB 0.558 38.954 38.487 -0.151 0.000 1.158 264 N HN 0.577 nan 8.380 nan 0.000 0.463 265 D N 0.851 121.128 120.400 -0.203 0.000 2.218 265 D HA -0.124 4.543 4.640 0.044 0.000 0.204 265 D C 1.545 177.633 176.300 -0.354 0.000 0.976 265 D CA 1.423 55.275 54.000 -0.246 0.000 0.853 265 D CB 0.234 40.956 40.800 -0.129 0.000 0.939 265 D HN 0.727 nan 8.370 nan 0.000 0.481 266 E N -0.215 119.833 120.200 -0.254 0.000 2.076 266 E HA 0.060 4.437 4.350 0.044 0.000 0.190 266 E C 2.235 178.574 176.600 -0.436 0.000 0.979 266 E CA 1.133 57.389 56.400 -0.240 0.000 0.807 266 E CB -1.319 28.381 29.700 0.001 0.000 0.761 266 E HN 0.322 nan 8.360 nan 0.000 0.454 267 G N 0.960 109.461 108.800 -0.497 0.000 2.421 267 G HA2 -0.292 3.695 3.960 0.044 0.000 0.216 267 G HA3 -0.292 3.695 3.960 0.044 0.000 0.216 267 G C 1.900 176.457 174.900 -0.571 0.000 1.171 267 G CA 1.205 45.885 45.100 -0.701 0.000 0.775 267 G HN 0.490 nan 8.290 nan 0.000 0.543 268 K N 0.222 120.251 120.400 -0.619 0.000 2.020 268 K HA -0.105 4.241 4.320 0.044 0.000 0.212 268 K C 2.878 179.199 176.600 -0.466 0.000 1.050 268 K CA 1.486 57.400 56.287 -0.622 0.000 0.929 268 K CB -0.374 31.764 32.500 -0.605 0.000 0.714 268 K HN 0.253 nan 8.250 nan 0.000 0.443 269 S N 1.010 116.297 115.700 -0.689 0.000 2.359 269 S HA -0.128 4.368 4.470 0.044 0.000 0.224 269 S C 1.887 176.296 174.600 -0.318 0.000 1.035 269 S CA 1.164 58.953 58.200 -0.684 0.000 1.018 269 S CB -0.207 62.577 63.200 -0.693 0.000 0.876 269 S HN 0.279 nan 8.310 nan 0.000 0.448 270 L N 0.133 121.182 121.223 -0.289 0.000 2.046 270 L HA 0.028 4.395 4.340 0.044 0.000 0.208 270 L C 1.972 178.787 176.870 -0.093 0.000 1.077 270 L CA 1.762 56.487 54.840 -0.192 0.000 0.747 270 L CB -0.526 41.378 42.059 -0.258 0.000 0.896 270 L HN 0.398 nan 8.230 nan 0.000 0.432 271 F N -1.186 118.642 119.950 -0.204 0.000 2.234 271 F HA -0.174 4.369 4.527 0.027 0.000 0.299 271 F C 2.085 177.884 175.800 -0.003 0.000 1.087 271 F CA 1.588 59.547 58.000 -0.067 0.000 1.340 271 F CB -0.009 38.967 39.000 -0.039 0.000 1.031 271 F HN -0.099 nan 8.300 nan 0.000 0.500 272 V N 0.445 120.454 119.914 0.159 0.000 2.346 272 V HA -0.237 3.910 4.120 0.044 0.000 0.244 272 V C 2.712 178.748 176.094 -0.096 0.000 1.037 272 V CA 2.264 64.543 62.300 -0.035 0.000 1.029 272 V CB -1.003 30.660 31.823 -0.267 0.000 0.663 272 V HN 0.377 nan 8.190 nan 0.000 0.454 273 K N 0.165 120.515 120.400 -0.083 0.000 2.020 273 K HA -0.281 4.065 4.320 0.044 0.000 0.212 273 K C 1.863 178.438 176.600 -0.043 0.000 1.050 273 K CA 2.191 58.446 56.287 -0.053 0.000 0.929 273 K CB -1.236 31.233 32.500 -0.051 0.000 0.714 273 K HN 0.579 nan 8.250 nan 0.000 0.443 274 N N -1.120 117.538 118.700 -0.070 0.000 2.223 274 N HA -0.114 4.653 4.740 0.044 0.000 0.185 274 N C 1.780 177.240 175.510 -0.083 0.000 1.016 274 N CA 1.628 54.620 53.050 -0.097 0.000 0.863 274 N CB -0.201 38.190 38.487 -0.160 0.000 0.983 274 N HN 0.660 nan 8.380 nan 0.000 0.429 275 Y N 2.181 122.363 120.300 -0.196 0.000 2.153 275 Y HA -0.104 4.437 4.550 -0.014 0.000 0.289 275 Y C 2.384 178.264 175.900 -0.033 0.000 1.127 275 Y CA 1.404 59.429 58.100 -0.125 0.000 1.131 275 Y CB -0.214 38.217 38.460 -0.047 0.000 0.995 275 Y HN -0.124 nan 8.280 nan 0.000 0.505 276 E N 0.680 120.902 120.200 0.037 0.000 2.070 276 E HA -0.314 4.062 4.350 0.044 0.000 0.197 276 E C 2.124 178.684 176.600 -0.067 0.000 1.004 276 E CA 2.106 58.513 56.400 0.011 0.000 0.805 276 E CB -0.524 29.251 29.700 0.125 0.000 0.744 276 E HN 0.871 nan 8.360 nan 0.000 0.451 277 Q N -0.122 119.647 119.800 -0.052 0.000 2.119 277 Q HA -0.002 4.365 4.340 0.044 0.000 0.201 277 Q C 2.089 178.040 176.000 -0.080 0.000 0.972 277 Q CA 1.751 57.525 55.803 -0.049 0.000 0.847 277 Q CB -0.392 28.327 28.738 -0.032 0.000 0.903 277 Q HN 0.149 nan 8.270 nan 0.000 0.433 278 A N 1.448 124.194 122.820 -0.123 0.000 1.940 278 A HA -0.107 4.240 4.320 0.044 0.000 0.219 278 A C 2.153 179.648 177.584 -0.149 0.000 1.176 278 A CA 1.371 53.334 52.037 -0.124 0.000 0.631 278 A CB -0.687 18.228 19.000 -0.140 0.000 0.814 278 A HN 0.429 nan 8.150 nan 0.000 0.446 279 L N -1.359 119.722 121.223 -0.237 0.000 2.156 279 L HA -0.091 4.276 4.340 0.044 0.000 0.208 279 L C 2.601 179.408 176.870 -0.105 0.000 1.095 279 L CA 0.975 55.692 54.840 -0.205 0.000 0.770 279 L CB -0.370 41.528 42.059 -0.269 0.000 0.914 279 L HN 0.319 nan 8.230 nan 0.000 0.439 280 R N 0.281 120.736 120.500 -0.076 0.000 2.275 280 R HA -0.015 4.352 4.340 0.044 0.000 0.199 280 R C 0.277 176.561 176.300 -0.025 0.000 0.989 280 R CA 0.026 56.105 56.100 -0.036 0.000 1.016 280 R CB -0.115 30.175 30.300 -0.017 0.000 0.918 280 R HN 0.374 nan 8.270 nan 0.000 0.473 281 E N 2.562 122.743 120.200 -0.031 0.000 2.126 281 E HA -0.086 4.291 4.350 0.044 0.000 0.261 281 E C 0.190 176.788 176.600 -0.002 0.000 1.180 281 E CA 0.237 56.630 56.400 -0.012 0.000 1.055 281 E CB -0.092 29.604 29.700 -0.007 0.000 1.088 281 E HN 0.107 nan 8.360 nan 0.000 0.444 282 T N -0.039 114.515 114.554 -0.000 0.000 2.860 282 T HA 0.350 4.727 4.350 0.044 0.000 0.299 282 T C 0.175 174.883 174.700 0.013 0.000 1.045 282 T CA -0.652 61.453 62.100 0.007 0.000 1.071 282 T CB 0.720 69.593 68.868 0.007 0.000 0.985 282 T HN 0.105 nan 8.240 nan 0.000 0.537 293 S N 5.530 121.236 115.700 0.011 0.000 2.652 293 S HA 0.510 5.007 4.470 0.044 0.000 0.270 293 S C 1.117 175.710 174.600 -0.012 0.000 1.243 293 S CA -0.453 57.745 58.200 -0.003 0.000 0.999 293 S CB 1.392 64.583 63.200 -0.015 0.000 0.973 293 S HN 0.989 nan 8.310 nan 0.000 0.544 294 M N 1.245 120.831 119.600 -0.024 0.000 2.143 294 M HA -0.159 4.347 4.480 0.044 0.000 0.258 294 M C 2.270 178.486 176.300 -0.141 0.000 1.071 294 M CA 2.017 57.288 55.300 -0.048 0.000 1.088 294 M CB -1.337 31.226 32.600 -0.062 0.000 1.360 294 M HN 0.981 nan 8.290 nan 0.000 0.404 295 R N -1.635 118.788 120.500 -0.129 0.000 2.246 295 R HA 0.082 4.448 4.340 0.044 0.000 0.199 295 R C 1.862 178.091 176.300 -0.119 0.000 0.984 295 R CA 1.205 57.212 56.100 -0.156 0.000 1.015 295 R CB -0.316 29.916 30.300 -0.112 0.000 0.930 295 R HN 0.091 nan 8.270 nan 0.000 0.475 296 S N 1.359 117.019 115.700 -0.067 0.000 2.387 296 S HA -0.003 4.493 4.470 0.044 0.000 0.226 296 S C 1.717 176.299 174.600 -0.031 0.000 1.026 296 S CA 0.542 58.719 58.200 -0.037 0.000 0.972 296 S CB -0.160 63.040 63.200 -0.001 0.000 0.814 296 S HN 0.244 nan 8.310 nan 0.000 0.477 297 L N 1.946 123.157 121.223 -0.019 0.000 2.042 297 L HA -0.050 4.316 4.340 0.044 0.000 0.210 297 L C 1.896 178.793 176.870 0.045 0.000 1.076 297 L CA 1.787 56.663 54.840 0.060 0.000 0.749 297 L CB -1.014 41.128 42.059 0.139 0.000 0.893 297 L HN 0.344 nan 8.230 nan 0.000 0.432 298 I N -0.508 119.911 120.570 -0.252 0.000 2.252 298 I HA -0.322 3.874 4.170 0.044 0.000 0.245 298 I C 2.515 178.560 176.117 -0.121 0.000 1.102 298 I CA 0.997 62.066 61.300 -0.384 0.000 1.385 298 I CB -0.354 37.221 38.000 -0.708 0.000 1.064 298 I HN 0.210 nan 8.210 nan 0.000 0.414 299 K N 0.749 121.055 120.400 -0.157 0.000 2.063 299 K HA -0.174 4.173 4.320 0.044 0.000 0.208 299 K C 2.247 178.671 176.600 -0.293 0.000 1.048 299 K CA 1.581 57.723 56.287 -0.241 0.000 0.928 299 K CB -0.053 32.306 32.500 -0.235 0.000 0.713 299 K HN 0.231 nan 8.250 nan 0.000 0.442 300 M N 0.424 119.976 119.600 -0.080 0.000 2.117 300 M HA -0.175 4.331 4.480 0.044 0.000 0.262 300 M C 1.863 178.232 176.300 0.114 0.000 1.065 300 M CA 1.355 56.692 55.300 0.061 0.000 1.114 300 M CB -0.125 32.543 32.600 0.112 0.000 1.361 300 M HN 0.049 nan 8.290 nan 0.000 0.408 301 E N 0.642 120.927 120.200 0.141 0.000 2.085 301 E HA -0.151 4.226 4.350 0.044 0.000 0.194 301 E C 2.035 178.728 176.600 0.154 0.000 0.994 301 E CA 1.245 57.754 56.400 0.181 0.000 0.801 301 E CB -0.540 29.322 29.700 0.269 0.000 0.743 301 E HN 0.543 nan 8.360 nan 0.000 0.453 302 L N -0.266 121.002 121.223 0.075 0.000 2.056 302 L HA -0.176 4.190 4.340 0.044 0.000 0.207 302 L C 2.430 179.379 176.870 0.131 0.000 1.078 302 L CA 1.241 56.122 54.840 0.068 0.000 0.749 302 L CB -0.605 41.443 42.059 -0.018 0.000 0.901 302 L HN 0.255 nan 8.230 nan 0.000 0.433 303 H N -0.182 118.942 119.070 0.090 0.000 2.352 303 H HA -0.147 4.443 4.556 0.056 0.000 0.299 303 H C 2.252 177.623 175.328 0.072 0.000 1.097 303 H CA 0.863 56.954 56.048 0.072 0.000 1.311 303 H CB 0.188 29.986 29.762 0.060 0.000 1.377 303 H HN 0.173 nan 8.280 nan 0.000 0.504 304 K N 0.627 121.163 120.400 0.226 0.000 2.026 304 K HA -0.152 4.194 4.320 0.044 0.000 0.208 304 K C 2.260 178.948 176.600 0.146 0.000 1.048 304 K CA 0.750 57.147 56.287 0.182 0.000 0.929 304 K CB -0.601 32.044 32.500 0.242 0.000 0.713 304 K HN 0.154 nan 8.250 nan 0.000 0.439 305 L N 2.245 123.595 121.223 0.212 0.000 2.043 305 L HA -0.202 4.165 4.340 0.044 0.000 0.212 305 L C 1.983 178.901 176.870 0.080 0.000 1.075 305 L CA 1.811 56.761 54.840 0.183 0.000 0.752 305 L CB -0.355 41.835 42.059 0.219 0.000 0.891 305 L HN 0.201 nan 8.230 nan 0.000 0.432 306 E N -0.754 119.504 120.200 0.097 0.000 2.072 306 E HA -0.235 4.141 4.350 0.044 0.000 0.191 306 E C 2.146 178.739 176.600 -0.012 0.000 0.985 306 E CA 1.327 57.760 56.400 0.055 0.000 0.801 306 E CB -0.071 29.691 29.700 0.104 0.000 0.750 306 E HN 0.510 nan 8.360 nan 0.000 0.452 307 K N -0.100 120.295 120.400 -0.008 0.000 2.026 307 K HA -0.211 4.135 4.320 0.044 0.000 0.208 307 K C 2.191 178.721 176.600 -0.117 0.000 1.048 307 K CA 1.522 57.779 56.287 -0.050 0.000 0.929 307 K CB -0.287 32.197 32.500 -0.027 0.000 0.713 307 K HN 0.148 nan 8.250 nan 0.000 0.439 308 H N 1.201 120.095 119.070 -0.293 0.000 2.289 308 H HA -0.092 4.491 4.556 0.044 0.000 0.296 308 H C 1.766 176.868 175.328 -0.376 0.000 1.091 308 H CA 1.783 57.539 56.048 -0.487 0.000 1.274 308 H CB -0.316 28.867 29.762 -0.966 0.000 1.364 308 H HN 0.045 nan 8.280 nan 0.000 0.490 309 L N 0.278 121.217 121.223 -0.473 0.000 2.187 309 L HA -0.139 4.227 4.340 0.044 0.000 0.213 309 L C 2.188 178.834 176.870 -0.374 0.000 1.100 309 L CA 1.530 55.973 54.840 -0.662 0.000 0.765 309 L CB -0.386 41.447 42.059 -0.375 0.000 0.904 309 L HN 0.534 nan 8.230 nan 0.000 0.437 310 I N -4.044 116.429 120.570 -0.161 0.000 3.883 310 I HA 0.392 4.588 4.170 0.044 0.000 0.326 310 I C 1.187 177.307 176.117 0.006 0.000 1.283 310 I CA 0.506 61.836 61.300 0.050 0.000 1.161 310 I CB 0.117 38.202 38.000 0.141 0.000 1.012 310 I HN 0.154 nan 8.210 nan 0.000 0.421 311 G N 2.445 111.170 108.800 -0.124 0.000 2.131 311 G HA2 -0.316 3.670 3.960 0.044 0.000 0.223 311 G HA3 -0.316 3.670 3.960 0.044 0.000 0.223 311 G C 0.320 175.172 174.900 -0.079 0.000 0.990 311 G CA 0.332 45.369 45.100 -0.104 0.000 0.671 311 G HN 0.723 nan 8.290 nan 0.000 0.521 312 E N 0.212 120.359 120.200 -0.088 0.000 2.405 312 E HA 0.457 4.833 4.350 0.044 0.000 0.214 312 E C 1.152 177.721 176.600 -0.051 0.000 1.101 312 E CA 0.665 57.030 56.400 -0.058 0.000 1.254 312 E CB -0.208 29.459 29.700 -0.055 0.000 1.240 312 E HN 0.801 nan 8.360 nan 0.000 0.439 313 Q N -2.432 117.337 119.800 -0.051 0.000 1.643 313 Q HA 0.110 4.476 4.340 0.044 0.000 0.147 313 Q C -0.331 175.670 176.000 0.001 0.000 0.558 313 Q CA -0.008 55.780 55.803 -0.025 0.000 0.894 313 Q CB 0.708 29.428 28.738 -0.030 0.000 0.961 313 Q HN 0.056 nan 8.270 nan 0.000 0.213 314 V N -0.507 119.403 119.914 -0.005 0.000 3.150 314 V HA 0.499 4.645 4.120 0.044 0.000 0.312 314 V C -0.798 175.340 176.094 0.075 0.000 1.556 314 V CA -0.335 62.000 62.300 0.059 0.000 0.987 314 V CB 0.379 32.275 31.823 0.121 0.000 1.030 314 V HN 0.493 nan 8.190 nan 0.000 0.483 315 F N 0.000 119.935 119.950 -0.025 0.000 2.286 315 F HA 0.000 4.552 4.527 0.041 0.000 0.279 315 F CA 0.000 57.939 58.000 -0.102 0.000 1.383 315 F CB 0.000 38.778 39.000 -0.370 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574