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 1vkn_1_D DATA FIRST_RESID 2 DATA SEQUENCE IRAGIIGATG YTGLELVRLL KNHPEAKITY LSSRTYAGKK LEEIFPSTLE DATA SEQUENCE NSILSEFDPE KVSKNCDVLF TALPAGASYD LVRELKGVKI IDLGADFRFD DATA SEQUENCE DPGVYREWYG KELSGYENIK RVYGLPELHR EEIKNAQVVG NPGCYPTSVI DATA SEQUENCE LALAPALKHN LVDPETILVD AKSGVSGXXX XEKVDYLFSE VNESLRPYNV DATA SEQUENCE AKHRHVPEXE QELGKISGKK VNVVFTPHLV PXTRGILSTI YVKTDKSLEE DATA SEQUENCE IHEAYLEFYK NEPFVHVLPX GIYPSTKWCY GSNHVFIGXQ XEERTNTLIL DATA SEQUENCE XSAIDNLVKG ASGQAVQNXN IXFGLDETKG LEFTPIYP 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.010 176.117 -0.178 0.000 1.063 2 I CA 0.000 61.140 61.300 -0.267 0.000 1.566 2 I CB 0.000 37.672 38.000 -0.547 0.000 1.214 3 R N 3.882 124.300 120.500 -0.137 0.000 2.204 3 R HA 0.737 5.075 4.340 -0.002 0.000 0.341 3 R C -0.377 175.900 176.300 -0.039 0.000 1.035 3 R CA -0.464 55.602 56.100 -0.056 0.000 0.887 3 R CB 1.476 31.765 30.300 -0.019 0.000 1.114 3 R HN 0.614 nan 8.270 nan 0.000 0.473 4 A N 2.156 124.982 122.820 0.010 0.000 2.292 4 A HA 0.676 4.994 4.320 -0.002 0.000 0.319 4 A C 0.132 177.818 177.584 0.170 0.000 1.206 4 A CA -0.575 51.522 52.037 0.099 0.000 0.835 4 A CB 1.357 20.472 19.000 0.193 0.000 1.164 4 A HN 0.735 nan 8.150 nan 0.000 0.505 5 G N 0.746 109.669 108.800 0.206 0.000 2.417 5 G HA2 0.598 4.557 3.960 -0.002 0.000 0.334 5 G HA3 0.598 4.557 3.960 -0.002 0.000 0.334 5 G C -0.761 174.348 174.900 0.348 0.000 1.150 5 G CA -0.549 44.728 45.100 0.297 0.000 0.923 5 G HN 0.672 nan 8.290 nan 0.000 0.485 6 I N 2.154 122.915 120.570 0.318 0.000 2.439 6 I HA 0.250 4.419 4.170 -0.002 0.000 0.285 6 I C -0.773 175.489 176.117 0.242 0.000 1.021 6 I CA -0.762 60.693 61.300 0.259 0.000 1.091 6 I CB 2.016 40.099 38.000 0.138 0.000 1.242 6 I HN 0.094 nan 8.210 nan 0.000 0.439 7 I N 5.505 126.206 120.570 0.218 0.000 2.297 7 I HA 0.397 4.566 4.170 -0.002 0.000 0.291 7 I C 0.917 177.092 176.117 0.097 0.000 1.033 7 I CA -0.412 60.984 61.300 0.160 0.000 1.253 7 I CB 0.362 38.397 38.000 0.058 0.000 1.396 7 I HN 0.901 nan 8.210 nan 0.000 0.476 8 G N 4.826 113.680 108.800 0.091 0.000 2.683 8 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.234 8 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.234 8 G C 0.640 175.585 174.900 0.075 0.000 1.135 8 G CA -0.063 45.082 45.100 0.074 0.000 0.975 8 G HN 0.845 nan 8.290 nan 0.000 0.511 9 A N -0.282 122.589 122.820 0.085 0.000 2.169 9 A HA 0.409 4.727 4.320 -0.002 0.000 0.212 9 A C 2.227 179.861 177.584 0.083 0.000 1.153 9 A CA 2.153 54.230 52.037 0.067 0.000 0.756 9 A CB -0.170 18.866 19.000 0.060 0.000 0.813 9 A HN 1.501 nan 8.150 nan 0.000 0.471 10 T N -2.935 111.707 114.554 0.146 0.000 3.086 10 T HA 0.387 4.736 4.350 -0.002 0.000 0.250 10 T C 0.915 175.703 174.700 0.146 0.000 1.074 10 T CA 0.270 62.525 62.100 0.257 0.000 0.988 10 T CB 0.164 69.287 68.868 0.424 0.000 0.988 10 T HN 0.327 nan 8.240 nan 0.000 0.530 11 G N -0.116 108.696 108.800 0.021 0.000 2.537 11 G HA2 0.421 4.380 3.960 -0.002 0.000 0.273 11 G HA3 0.421 4.380 3.960 -0.002 0.000 0.273 11 G C 0.114 174.943 174.900 -0.118 0.000 1.189 11 G CA -0.653 44.384 45.100 -0.105 0.000 0.881 11 G HN 0.098 nan 8.290 nan 0.000 0.535 12 Y N 0.183 120.429 120.300 -0.090 0.000 2.165 12 Y HA -0.184 4.365 4.550 -0.002 0.000 0.286 12 Y C 3.288 179.112 175.900 -0.127 0.000 1.155 12 Y CA 1.725 59.738 58.100 -0.146 0.000 1.164 12 Y CB -1.088 37.309 38.460 -0.104 0.000 0.978 12 Y HN 0.601 nan 8.280 nan 0.000 0.513 13 T N -3.087 111.510 114.554 0.073 0.000 2.788 13 T HA -0.104 4.245 4.350 -0.002 0.000 0.268 13 T C 2.390 177.068 174.700 -0.036 0.000 1.044 13 T CA 1.212 63.318 62.100 0.009 0.000 1.139 13 T CB -1.107 67.773 68.868 0.019 0.000 0.867 13 T HN 0.343 nan 8.240 nan 0.000 0.454 14 G N 1.980 110.765 108.800 -0.027 0.000 2.433 14 G HA2 -0.072 3.886 3.960 -0.002 0.000 0.216 14 G HA3 -0.072 3.886 3.960 -0.002 0.000 0.216 14 G C 1.557 176.413 174.900 -0.074 0.000 1.186 14 G CA 0.834 45.909 45.100 -0.041 0.000 0.779 14 G HN 0.523 nan 8.290 nan 0.000 0.543 15 L N -0.033 121.132 121.223 -0.095 0.000 2.079 15 L HA -0.090 4.249 4.340 -0.002 0.000 0.210 15 L C 2.784 179.586 176.870 -0.113 0.000 1.081 15 L CA 1.476 56.234 54.840 -0.137 0.000 0.752 15 L CB -0.345 41.569 42.059 -0.242 0.000 0.896 15 L HN 0.222 nan 8.230 nan 0.000 0.433 16 E N 0.354 120.494 120.200 -0.100 0.000 2.152 16 E HA -0.124 4.225 4.350 -0.002 0.000 0.192 16 E C 2.245 178.773 176.600 -0.120 0.000 0.983 16 E CA 0.684 57.024 56.400 -0.099 0.000 0.818 16 E CB -0.087 29.562 29.700 -0.084 0.000 0.758 16 E HN 0.327 nan 8.360 nan 0.000 0.467 17 L N -0.604 120.524 121.223 -0.157 0.000 2.042 17 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 17 L C 2.264 179.028 176.870 -0.177 0.000 1.076 17 L CA 0.896 55.587 54.840 -0.248 0.000 0.749 17 L CB -0.415 41.433 42.059 -0.352 0.000 0.893 17 L HN 0.102 nan 8.230 nan 0.000 0.432 18 V N -0.247 119.596 119.914 -0.118 0.000 2.295 18 V HA -0.321 3.797 4.120 -0.002 0.000 0.246 18 V C 2.646 178.699 176.094 -0.069 0.000 1.049 18 V CA 2.082 64.336 62.300 -0.076 0.000 1.024 18 V CB -0.680 31.112 31.823 -0.051 0.000 0.648 18 V HN 0.470 nan 8.190 nan 0.000 0.447 19 R N -0.189 120.262 120.500 -0.080 0.000 2.091 19 R HA -0.150 4.188 4.340 -0.002 0.000 0.238 19 R C 2.228 178.478 176.300 -0.084 0.000 1.136 19 R CA 1.734 57.783 56.100 -0.085 0.000 0.959 19 R CB -0.254 29.985 30.300 -0.102 0.000 0.856 19 R HN 0.466 nan 8.270 nan 0.000 0.437 20 L N 0.272 121.451 121.223 -0.073 0.000 2.131 20 L HA -0.097 4.241 4.340 -0.002 0.000 0.206 20 L C 2.344 179.236 176.870 0.035 0.000 1.087 20 L CA 0.758 55.587 54.840 -0.019 0.000 0.767 20 L CB -0.227 41.836 42.059 0.007 0.000 0.917 20 L HN 0.243 nan 8.230 nan 0.000 0.441 21 L N -0.443 120.772 121.223 -0.013 0.000 2.109 21 L HA -0.161 4.177 4.340 -0.002 0.000 0.207 21 L C 2.555 179.451 176.870 0.043 0.000 1.086 21 L CA 1.100 55.950 54.840 0.017 0.000 0.760 21 L CB -0.393 41.639 42.059 -0.045 0.000 0.910 21 L HN 0.151 nan 8.230 nan 0.000 0.437 22 K N 0.175 120.580 120.400 0.008 0.000 2.074 22 K HA -0.239 4.079 4.320 -0.002 0.000 0.209 22 K C 1.787 178.401 176.600 0.024 0.000 1.048 22 K CA 1.979 58.271 56.287 0.009 0.000 0.926 22 K CB -0.193 32.300 32.500 -0.013 0.000 0.713 22 K HN 0.181 nan 8.250 nan 0.000 0.444 23 N N -0.024 118.688 118.700 0.019 0.000 2.463 23 N HA -0.109 4.629 4.740 -0.002 0.000 0.181 23 N C 0.038 175.589 175.510 0.067 0.000 1.078 23 N CA 0.135 53.194 53.050 0.015 0.000 0.902 23 N CB 0.174 38.632 38.487 -0.049 0.000 0.970 23 N HN 0.130 nan 8.380 nan 0.000 0.451 24 H N 1.213 120.292 119.070 0.017 0.000 2.929 24 H HA 0.070 4.625 4.556 -0.002 0.000 0.317 24 H C -1.608 173.735 175.328 0.025 0.000 1.031 24 H CA -1.214 54.856 56.048 0.036 0.000 1.466 24 H CB 1.396 31.176 29.762 0.031 0.000 1.482 24 H HN 0.234 nan 8.280 nan 0.000 0.561 25 P HA -0.030 nan 4.420 nan 0.000 0.225 25 P C 0.082 177.482 177.300 0.166 0.000 1.156 25 P CA 0.966 64.124 63.100 0.096 0.000 0.787 25 P CB 0.564 32.274 31.700 0.018 0.000 0.802 26 E N -0.980 119.438 120.200 0.363 0.000 2.758 26 E HA 0.459 4.807 4.350 -0.002 0.000 0.215 26 E C -0.050 176.585 176.600 0.059 0.000 0.985 26 E CA -0.339 56.187 56.400 0.210 0.000 1.102 26 E CB 0.998 30.823 29.700 0.209 0.000 1.042 26 E HN 0.122 nan 8.360 nan 0.000 0.480 27 A N 1.848 124.681 122.820 0.021 0.000 2.515 27 A HA 0.755 5.074 4.320 -0.002 0.000 0.296 27 A C -1.280 176.274 177.584 -0.051 0.000 1.094 27 A CA -0.846 51.092 52.037 -0.166 0.000 0.718 27 A CB 1.474 20.197 19.000 -0.461 0.000 1.307 27 A HN 0.117 nan 8.150 nan 0.000 0.408 28 K N 0.654 121.024 120.400 -0.051 0.000 2.546 28 K HA 0.660 4.979 4.320 -0.002 0.000 0.264 28 K C -1.578 175.027 176.600 0.009 0.000 0.937 28 K CA -0.670 55.613 56.287 -0.007 0.000 0.833 28 K CB 1.493 33.996 32.500 0.005 0.000 1.378 28 K HN 0.461 nan 8.250 nan 0.000 0.432 29 I N 2.736 123.321 120.570 0.026 0.000 2.436 29 I HA 0.031 4.199 4.170 -0.002 0.000 0.289 29 I C 0.954 177.109 176.117 0.062 0.000 1.083 29 I CA -0.184 61.147 61.300 0.051 0.000 1.372 29 I CB 1.123 39.146 38.000 0.038 0.000 1.408 29 I HN 0.965 nan 8.210 nan 0.000 0.516 30 T N 2.326 116.938 114.554 0.096 0.000 3.010 30 T HA 0.160 4.508 4.350 -0.002 0.000 0.257 30 T C -0.164 174.662 174.700 0.210 0.000 1.020 30 T CA -0.078 62.091 62.100 0.116 0.000 0.938 30 T CB 0.077 69.001 68.868 0.094 0.000 1.049 30 T HN 0.424 nan 8.240 nan 0.000 0.522 31 Y N 0.353 120.686 120.300 0.055 0.000 2.442 31 Y HA 0.616 5.164 4.550 -0.003 0.000 0.330 31 Y C -2.211 173.742 175.900 0.087 0.000 1.100 31 Y CA -1.660 56.483 58.100 0.071 0.000 1.034 31 Y CB 1.607 40.117 38.460 0.084 0.000 1.285 31 Y HN 0.120 nan 8.280 nan 0.000 0.440 32 L N 5.755 126.778 121.223 -0.332 0.000 2.439 32 L HA 0.643 4.981 4.340 -0.002 0.000 0.270 32 L C -0.886 175.783 176.870 -0.334 0.000 0.972 32 L CA -0.705 54.026 54.840 -0.181 0.000 0.836 32 L CB 2.143 44.150 42.059 -0.085 0.000 1.255 32 L HN 0.701 nan 8.230 nan 0.000 0.404 33 S N 1.294 116.924 115.700 -0.116 0.000 2.566 33 S HA 0.791 5.260 4.470 -0.002 0.000 0.298 33 S C -0.780 173.864 174.600 0.073 0.000 1.083 33 S CA -0.693 57.497 58.200 -0.017 0.000 0.978 33 S CB 2.282 65.600 63.200 0.196 0.000 1.073 33 S HN 0.470 nan 8.310 nan 0.000 0.491 34 S N 0.461 116.212 115.700 0.086 0.000 2.614 34 S HA 0.402 4.871 4.470 -0.002 0.000 0.288 34 S C 0.844 175.491 174.600 0.079 0.000 1.137 34 S CA -0.765 57.499 58.200 0.107 0.000 0.992 34 S CB 1.582 64.882 63.200 0.167 0.000 1.026 34 S HN 0.629 nan 8.310 nan 0.000 0.486 35 R N 2.381 122.915 120.500 0.055 0.000 2.189 35 R HA 0.011 4.350 4.340 -0.002 0.000 0.223 35 R C 1.780 178.054 176.300 -0.044 0.000 1.092 35 R CA 2.054 58.168 56.100 0.023 0.000 0.989 35 R CB -1.220 29.090 30.300 0.015 0.000 0.876 35 R HN 0.847 nan 8.270 nan 0.000 0.457 36 T N -1.496 112.996 114.554 -0.104 0.000 3.042 36 T HA 0.140 4.488 4.350 -0.002 0.000 0.245 36 T C 0.623 174.998 174.700 -0.541 0.000 1.029 36 T CA 0.612 62.494 62.100 -0.363 0.000 1.120 36 T CB 0.047 68.607 68.868 -0.512 0.000 0.917 36 T HN 0.407 nan 8.240 nan 0.000 0.467 37 Y N 1.181 121.488 120.300 0.012 0.000 2.682 37 Y HA 0.663 5.211 4.550 -0.002 0.000 0.251 37 Y C 0.980 176.881 175.900 0.003 0.000 1.172 37 Y CA -1.636 56.464 58.100 -0.000 0.000 1.186 37 Y CB -0.199 38.256 38.460 -0.008 0.000 1.216 37 Y HN 0.106 nan 8.280 nan 0.000 0.540 38 A N 0.635 123.510 122.820 0.092 0.000 2.584 38 A HA 0.334 4.653 4.320 -0.002 0.000 0.239 38 A C 1.651 179.267 177.584 0.054 0.000 1.043 38 A CA 1.526 53.601 52.037 0.062 0.000 0.756 38 A CB -0.718 18.311 19.000 0.047 0.000 0.963 38 A HN 1.108 nan 8.150 nan 0.000 0.511 39 G N 1.799 110.624 108.800 0.041 0.000 2.232 39 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.226 39 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.226 39 G C 0.236 175.156 174.900 0.034 0.000 0.996 39 G CA 0.389 45.508 45.100 0.032 0.000 0.626 39 G HN 0.826 nan 8.290 nan 0.000 0.509 40 K N 0.916 121.347 120.400 0.051 0.000 2.156 40 K HA 0.500 4.818 4.320 -0.002 0.000 0.250 40 K C 0.041 176.653 176.600 0.019 0.000 0.955 40 K CA -0.782 55.527 56.287 0.037 0.000 0.855 40 K CB 1.748 34.282 32.500 0.056 0.000 1.101 40 K HN 0.205 nan 8.250 nan 0.000 0.434 41 K N 1.430 121.831 120.400 0.002 0.000 2.382 41 K HA -0.015 4.304 4.320 -0.002 0.000 0.275 41 K C 1.265 177.861 176.600 -0.007 0.000 1.009 41 K CA -0.304 55.982 56.287 -0.002 0.000 0.970 41 K CB 0.413 32.910 32.500 -0.005 0.000 0.934 41 K HN 0.332 nan 8.250 nan 0.000 0.479 42 L N 3.854 125.082 121.223 0.010 0.000 2.079 42 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 42 L C 1.937 178.824 176.870 0.029 0.000 1.081 42 L CA 1.865 56.725 54.840 0.032 0.000 0.752 42 L CB -0.537 41.555 42.059 0.055 0.000 0.896 42 L HN 0.806 nan 8.230 nan 0.000 0.433 43 E N -1.605 118.604 120.200 0.016 0.000 2.427 43 E HA -0.192 4.157 4.350 -0.002 0.000 0.196 43 E C 1.662 178.244 176.600 -0.030 0.000 1.028 43 E CA 0.779 57.188 56.400 0.014 0.000 0.864 43 E CB -0.331 29.378 29.700 0.015 0.000 0.813 43 E HN 0.633 nan 8.360 nan 0.000 0.514 44 E N 0.355 120.521 120.200 -0.056 0.000 2.152 44 E HA -0.111 4.237 4.350 -0.002 0.000 0.192 44 E C 1.698 178.188 176.600 -0.183 0.000 0.983 44 E CA 0.767 57.114 56.400 -0.089 0.000 0.818 44 E CB 0.183 29.843 29.700 -0.066 0.000 0.758 44 E HN 0.357 nan 8.360 nan 0.000 0.467 45 I N -0.530 119.879 120.570 -0.268 0.000 2.429 45 I HA -0.026 4.142 4.170 -0.002 0.000 0.247 45 I C 0.384 176.066 176.117 -0.726 0.000 1.099 45 I CA 0.940 61.877 61.300 -0.604 0.000 1.422 45 I CB -0.304 37.215 38.000 -0.802 0.000 1.112 45 I HN -0.070 nan 8.210 nan 0.000 0.430 46 F N 1.528 121.409 119.950 -0.115 0.000 2.676 46 F HA 0.389 4.915 4.527 -0.002 0.000 0.371 46 F C -1.810 173.964 175.800 -0.043 0.000 1.141 46 F CA -1.946 56.017 58.000 -0.062 0.000 1.133 46 F CB 0.781 39.757 39.000 -0.040 0.000 1.376 46 F HN -0.174 nan 8.300 nan 0.000 0.491 47 P HA -0.195 nan 4.420 nan 0.000 0.219 47 P C 1.755 179.091 177.300 0.060 0.000 1.146 47 P CA 1.632 64.761 63.100 0.050 0.000 0.808 47 P CB 0.162 31.874 31.700 0.020 0.000 0.779 48 S N -1.135 114.616 115.700 0.085 0.000 2.440 48 S HA -0.169 4.299 4.470 -0.002 0.000 0.238 48 S C 1.841 176.462 174.600 0.035 0.000 1.010 48 S CA 1.829 60.061 58.200 0.054 0.000 0.972 48 S CB -1.998 61.235 63.200 0.055 0.000 0.774 48 S HN 0.320 nan 8.310 nan 0.000 0.501 49 T N 0.135 114.722 114.554 0.054 0.000 2.951 49 T HA 0.166 4.514 4.350 -0.002 0.000 0.268 49 T C 1.124 175.832 174.700 0.013 0.000 1.073 49 T CA 0.787 62.902 62.100 0.024 0.000 1.134 49 T CB -0.990 67.904 68.868 0.044 0.000 0.884 49 T HN 0.563 nan 8.240 nan 0.000 0.479 50 L N -0.188 121.047 121.223 0.020 0.000 4.001 50 L HA -0.151 4.188 4.340 -0.002 0.000 0.413 50 L C -0.030 176.845 176.870 0.009 0.000 1.185 50 L CA 0.385 55.231 54.840 0.011 0.000 0.963 50 L CB -1.766 40.295 42.059 0.002 0.000 1.976 50 L HN 0.375 nan 8.230 nan 0.000 0.939 51 E N 1.309 121.518 120.200 0.015 0.000 2.114 51 E HA 0.262 4.610 4.350 -0.002 0.000 0.266 51 E C 0.951 177.558 176.600 0.012 0.000 0.896 51 E CA -0.416 55.991 56.400 0.012 0.000 0.750 51 E CB 0.722 30.431 29.700 0.015 0.000 1.121 51 E HN 0.279 nan 8.360 nan 0.000 0.413 52 N N 2.189 120.893 118.700 0.007 0.000 2.398 52 N HA -0.002 4.737 4.740 -0.002 0.000 0.188 52 N C -0.360 175.151 175.510 0.002 0.000 1.122 52 N CA -0.149 52.904 53.050 0.004 0.000 0.866 52 N CB 0.123 38.612 38.487 0.003 0.000 0.970 52 N HN 0.123 nan 8.380 nan 0.000 0.462 53 S N 1.036 116.737 115.700 0.002 0.000 2.552 53 S HA 0.117 4.586 4.470 -0.002 0.000 0.289 53 S C 0.638 175.233 174.600 -0.007 0.000 1.304 53 S CA -0.349 57.849 58.200 -0.004 0.000 1.063 53 S CB 0.418 63.614 63.200 -0.008 0.000 0.848 53 S HN 0.235 nan 8.310 nan 0.000 0.499 54 I N 3.132 123.695 120.570 -0.012 0.000 2.529 54 I HA 0.112 4.281 4.170 -0.002 0.000 0.284 54 I C 0.018 176.116 176.117 -0.032 0.000 1.082 54 I CA -0.329 60.964 61.300 -0.012 0.000 1.406 54 I CB 0.371 38.367 38.000 -0.007 0.000 1.405 54 I HN 0.395 nan 8.210 nan 0.000 0.548 55 L N 5.927 127.142 121.223 -0.014 0.000 2.360 55 L HA 0.171 4.509 4.340 -0.002 0.000 0.276 55 L C 0.542 177.382 176.870 -0.050 0.000 1.121 55 L CA 0.024 54.847 54.840 -0.028 0.000 0.845 55 L CB 0.521 42.603 42.059 0.038 0.000 1.143 55 L HN 0.622 nan 8.230 nan 0.000 0.452 56 S N 1.453 117.067 115.700 -0.142 0.000 2.614 56 S HA 0.168 4.636 4.470 -0.002 0.000 0.265 56 S C -0.109 174.490 174.600 -0.002 0.000 1.303 56 S CA -0.581 57.541 58.200 -0.129 0.000 1.000 56 S CB 1.300 64.267 63.200 -0.388 0.000 0.935 56 S HN 0.531 nan 8.310 nan 0.000 0.551 57 E N 1.117 121.352 120.200 0.059 0.000 2.146 57 E HA 0.271 4.619 4.350 -0.002 0.000 0.282 57 E C -0.852 175.872 176.600 0.206 0.000 0.989 57 E CA -0.637 55.835 56.400 0.121 0.000 0.799 57 E CB 0.217 29.966 29.700 0.082 0.000 1.088 57 E HN 0.365 nan 8.360 nan 0.000 0.397 58 F N 4.462 124.501 119.950 0.150 0.000 2.593 58 F HA 0.113 4.639 4.527 -0.002 0.000 0.393 58 F C -0.331 175.572 175.800 0.171 0.000 1.037 58 F CA 0.564 58.705 58.000 0.233 0.000 1.195 58 F CB 0.415 39.519 39.000 0.173 0.000 1.034 58 F HN 0.395 nan 8.300 nan 0.000 0.552 59 D N 8.990 129.027 120.400 -0.605 0.000 2.542 59 D HA 0.299 4.937 4.640 -0.002 0.000 0.252 59 D C -2.094 173.691 176.300 -0.859 0.000 1.222 59 D CA -2.225 51.410 54.000 -0.609 0.000 0.895 59 D CB 1.961 42.644 40.800 -0.194 0.000 1.207 59 D HN 0.237 nan 8.370 nan 0.000 0.558 60 P HA -0.064 nan 4.420 nan 0.000 0.226 60 P C 0.745 177.868 177.300 -0.294 0.000 1.153 60 P CA 0.615 63.384 63.100 -0.551 0.000 0.777 60 P CB 0.760 32.313 31.700 -0.245 0.000 0.794 61 E N 1.050 121.100 120.200 -0.250 0.000 2.046 61 E HA -0.098 4.250 4.350 -0.002 0.000 0.190 61 E C 1.925 178.426 176.600 -0.164 0.000 0.982 61 E CA 1.025 57.330 56.400 -0.158 0.000 0.800 61 E CB -0.516 29.116 29.700 -0.113 0.000 0.756 61 E HN 0.388 nan 8.360 nan 0.000 0.449 62 K N 0.765 121.046 120.400 -0.199 0.000 2.097 62 K HA -0.039 4.279 4.320 -0.002 0.000 0.205 62 K C 2.291 178.712 176.600 -0.298 0.000 1.050 62 K CA 0.784 56.970 56.287 -0.169 0.000 0.938 62 K CB -0.142 32.322 32.500 -0.059 0.000 0.718 62 K HN -0.033 nan 8.250 nan 0.000 0.442 63 V N 1.309 120.927 119.914 -0.493 0.000 2.261 63 V HA -0.238 3.880 4.120 -0.002 0.000 0.246 63 V C 2.241 178.206 176.094 -0.215 0.000 1.047 63 V CA 1.841 63.854 62.300 -0.479 0.000 1.015 63 V CB -0.443 31.136 31.823 -0.405 0.000 0.642 63 V HN 0.259 nan 8.190 nan 0.000 0.446 64 S N -0.512 115.091 115.700 -0.161 0.000 2.374 64 S HA -0.301 4.168 4.470 -0.002 0.000 0.227 64 S C 2.003 176.557 174.600 -0.077 0.000 1.037 64 S CA 2.126 60.269 58.200 -0.095 0.000 1.024 64 S CB -0.360 62.792 63.200 -0.081 0.000 0.861 64 S HN 0.552 nan 8.310 nan 0.000 0.456 65 K N 1.692 122.041 120.400 -0.085 0.000 2.032 65 K HA -0.011 4.307 4.320 -0.002 0.000 0.209 65 K C 1.415 177.991 176.600 -0.040 0.000 1.048 65 K CA 1.489 57.743 56.287 -0.054 0.000 0.927 65 K CB -0.057 32.413 32.500 -0.049 0.000 0.712 65 K HN 0.212 nan 8.250 nan 0.000 0.441 66 N N -1.207 117.463 118.700 -0.051 0.000 2.205 66 N HA 0.093 4.831 4.740 -0.002 0.000 0.201 66 N C -0.801 174.708 175.510 -0.001 0.000 1.128 66 N CA 0.177 53.220 53.050 -0.011 0.000 0.867 66 N CB 0.695 39.197 38.487 0.025 0.000 0.996 66 N HN 0.106 nan 8.380 nan 0.000 0.503 67 C N 0.024 119.311 119.300 -0.021 0.000 2.626 67 C HA 0.370 4.828 4.460 -0.002 0.000 0.310 67 C C 1.220 176.207 174.990 -0.004 0.000 1.191 67 C CA -1.048 57.965 59.018 -0.008 0.000 1.517 67 C CB 2.513 30.248 27.740 -0.008 0.000 2.102 67 C HN 0.293 nan 8.230 nan 0.000 0.479 68 D N 0.095 120.498 120.400 0.005 0.000 2.249 68 D HA 0.043 4.682 4.640 -0.002 0.000 0.205 68 D C 0.250 176.614 176.300 0.106 0.000 0.962 68 D CA 1.313 55.358 54.000 0.076 0.000 0.860 68 D CB 0.727 41.589 40.800 0.104 0.000 0.955 68 D HN 0.342 nan 8.370 nan 0.000 0.505 69 V N 0.943 120.857 119.914 -0.000 0.000 2.888 69 V HA 0.441 4.560 4.120 -0.002 0.000 0.309 69 V C -1.982 174.017 176.094 -0.158 0.000 1.114 69 V CA -0.843 61.409 62.300 -0.080 0.000 0.940 69 V CB 2.678 34.424 31.823 -0.128 0.000 1.021 69 V HN -0.099 nan 8.190 nan 0.000 0.426 70 L N 6.085 127.182 121.223 -0.209 0.000 2.362 70 L HA 0.728 5.067 4.340 -0.002 0.000 0.275 70 L C -1.243 175.486 176.870 -0.234 0.000 0.998 70 L CA -0.014 54.756 54.840 -0.116 0.000 0.820 70 L CB 1.764 43.815 42.059 -0.014 0.000 1.270 70 L HN 0.593 nan 8.230 nan 0.000 0.415 71 F N 2.132 122.109 119.950 0.045 0.000 2.408 71 F HA 0.581 5.107 4.527 -0.003 0.000 0.344 71 F C 0.557 176.385 175.800 0.046 0.000 1.112 71 F CA -0.484 57.539 58.000 0.037 0.000 1.096 71 F CB 1.789 40.807 39.000 0.030 0.000 1.129 71 F HN 0.486 nan 8.300 nan 0.000 0.486 72 T N 0.242 114.917 114.554 0.201 0.000 2.792 72 T HA 0.782 5.131 4.350 -0.002 0.000 0.280 72 T C -0.464 174.311 174.700 0.125 0.000 0.990 72 T CA -0.879 61.299 62.100 0.130 0.000 0.960 72 T CB 1.627 70.550 68.868 0.092 0.000 0.939 72 T HN 0.776 nan 8.240 nan 0.000 0.439 73 A N 4.463 127.340 122.820 0.094 0.000 2.842 73 A HA 0.697 5.015 4.320 -0.002 0.000 0.339 73 A C -0.494 177.124 177.584 0.057 0.000 1.177 73 A CA -0.698 51.386 52.037 0.079 0.000 0.797 73 A CB -0.080 18.961 19.000 0.068 0.000 1.094 73 A HN 0.861 nan 8.150 nan 0.000 0.474 74 L N 0.730 121.988 121.223 0.058 0.000 2.257 74 L HA 0.624 4.963 4.340 -0.002 0.000 0.257 74 L C -2.197 174.710 176.870 0.062 0.000 1.033 74 L CA -2.425 52.440 54.840 0.041 0.000 0.835 74 L CB 1.661 43.727 42.059 0.012 0.000 1.398 74 L HN 0.321 nan 8.230 nan 0.000 0.429 75 P HA 0.211 nan 4.420 nan 0.000 0.271 75 P C -0.783 176.579 177.300 0.102 0.000 1.218 75 P CA -0.413 62.732 63.100 0.075 0.000 0.780 75 P CB 0.566 32.299 31.700 0.055 0.000 0.901 76 A N 2.198 125.106 122.820 0.146 0.000 2.587 76 A HA 0.364 4.682 4.320 -0.002 0.000 0.233 76 A C 1.618 179.307 177.584 0.175 0.000 1.049 76 A CA 0.837 52.996 52.037 0.204 0.000 0.754 76 A CB -1.234 17.957 19.000 0.319 0.000 0.977 76 A HN 0.978 nan 8.150 nan 0.000 0.509 77 G N 0.791 109.692 108.800 0.168 0.000 2.267 77 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.257 77 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.257 77 G C 1.276 176.238 174.900 0.104 0.000 0.998 77 G CA 1.174 46.349 45.100 0.124 0.000 0.620 77 G HN 2.104 nan 8.290 nan 0.000 0.529 78 A N -0.219 122.652 122.820 0.085 0.000 2.121 78 A HA 0.518 4.837 4.320 -0.002 0.000 0.218 78 A C 1.422 179.037 177.584 0.052 0.000 1.154 78 A CA 2.255 54.328 52.037 0.060 0.000 0.679 78 A CB -0.265 18.755 19.000 0.033 0.000 0.795 78 A HN 2.267 nan 8.150 nan 0.000 0.458 79 S N -3.795 111.955 115.700 0.082 0.000 2.388 79 S HA 0.345 4.813 4.470 -0.002 0.000 0.279 79 S C -0.017 174.692 174.600 0.183 0.000 0.987 79 S CA -0.030 58.243 58.200 0.122 0.000 0.993 79 S CB -0.465 62.780 63.200 0.075 0.000 1.207 79 S HN 0.626 nan 8.310 nan 0.000 0.425 80 Y N 2.997 123.220 120.300 -0.129 0.000 2.545 80 Y HA -0.472 4.077 4.550 -0.003 0.000 0.483 80 Y C 1.656 177.598 175.900 0.070 0.000 0.864 80 Y CA 3.268 61.328 58.100 -0.067 0.000 3.370 80 Y CB -1.477 36.839 38.460 -0.240 0.000 0.805 80 Y HN 0.822 nan 8.280 nan 0.000 0.574 81 D N -0.243 120.235 120.400 0.130 0.000 2.108 81 D HA -0.170 4.468 4.640 -0.002 0.000 0.190 81 D C 2.083 178.399 176.300 0.026 0.000 0.995 81 D CA 2.300 56.337 54.000 0.061 0.000 0.834 81 D CB -0.830 40.028 40.800 0.097 0.000 0.967 81 D HN 0.546 nan 8.370 nan 0.000 0.446 82 L N -1.120 120.132 121.223 0.049 0.000 2.465 82 L HA 0.048 4.387 4.340 -0.002 0.000 0.224 82 L C 1.910 178.820 176.870 0.067 0.000 1.145 82 L CA 0.715 55.602 54.840 0.078 0.000 0.834 82 L CB -0.710 41.390 42.059 0.070 0.000 0.944 82 L HN -0.150 nan 8.230 nan 0.000 0.451 83 V N 0.488 120.431 119.914 0.048 0.000 2.358 83 V HA -0.200 3.918 4.120 -0.002 0.000 0.246 83 V C 2.842 178.918 176.094 -0.031 0.000 1.047 83 V CA 2.091 64.411 62.300 0.032 0.000 1.035 83 V CB -0.702 31.200 31.823 0.131 0.000 0.658 83 V HN 0.493 nan 8.190 nan 0.000 0.452 84 R N 0.598 121.052 120.500 -0.078 0.000 2.115 84 R HA -0.067 4.271 4.340 -0.002 0.000 0.230 84 R C 2.152 178.420 176.300 -0.052 0.000 1.111 84 R CA 1.395 57.434 56.100 -0.102 0.000 0.976 84 R CB -0.467 29.735 30.300 -0.164 0.000 0.870 84 R HN 0.654 nan 8.270 nan 0.000 0.445 85 E N 0.919 121.108 120.200 -0.019 0.000 2.438 85 E HA 0.099 4.448 4.350 -0.002 0.000 0.192 85 E C 0.065 176.670 176.600 0.008 0.000 1.110 85 E CA 0.526 56.928 56.400 0.003 0.000 0.893 85 E CB -0.169 29.550 29.700 0.032 0.000 0.990 85 E HN 0.008 nan 8.360 nan 0.000 0.490 86 L N -0.893 120.328 121.223 -0.004 0.000 2.303 86 L HA 0.841 5.180 4.340 -0.002 0.000 0.266 86 L C 0.199 177.046 176.870 -0.038 0.000 1.011 86 L CA -0.558 54.274 54.840 -0.014 0.000 0.818 86 L CB 2.231 44.291 42.059 0.001 0.000 1.326 86 L HN 0.180 nan 8.230 nan 0.000 0.435 87 K N -0.394 119.981 120.400 -0.042 0.000 2.551 87 K HA 0.634 4.953 4.320 -0.002 0.000 0.269 87 K C 0.360 176.931 176.600 -0.049 0.000 0.949 87 K CA -0.359 55.898 56.287 -0.050 0.000 0.849 87 K CB 1.104 33.577 32.500 -0.045 0.000 1.411 87 K HN 1.386 nan 8.250 nan 0.000 0.432 88 G N -0.612 108.155 108.800 -0.055 0.000 2.143 88 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.248 88 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.248 88 G C -0.066 174.808 174.900 -0.044 0.000 0.991 88 G CA 0.362 45.433 45.100 -0.048 0.000 0.689 88 G HN 1.639 nan 8.290 nan 0.000 0.522 89 V N 0.585 120.465 119.914 -0.058 0.000 2.525 89 V HA 0.480 4.599 4.120 -0.002 0.000 0.299 89 V C 0.196 176.239 176.094 -0.085 0.000 1.034 89 V CA -1.750 60.519 62.300 -0.052 0.000 0.863 89 V CB 1.892 33.685 31.823 -0.050 0.000 0.999 89 V HN 0.212 nan 8.190 nan 0.000 0.423 90 K N 4.557 124.915 120.400 -0.071 0.000 2.326 90 K HA 0.467 4.786 4.320 -0.002 0.000 0.275 90 K C -0.701 175.805 176.600 -0.156 0.000 1.018 90 K CA -0.220 55.994 56.287 -0.122 0.000 0.962 90 K CB 1.211 33.663 32.500 -0.080 0.000 0.953 90 K HN 0.415 nan 8.250 nan 0.000 0.475 91 I N 4.078 124.521 120.570 -0.211 0.000 2.465 91 I HA 0.391 4.559 4.170 -0.002 0.000 0.291 91 I C 0.060 176.031 176.117 -0.244 0.000 1.014 91 I CA -0.806 60.357 61.300 -0.229 0.000 1.093 91 I CB 1.337 39.186 38.000 -0.252 0.000 1.267 91 I HN 0.439 nan 8.210 nan 0.000 0.431 92 I N 4.442 124.877 120.570 -0.225 0.000 2.420 92 I HA 0.199 4.367 4.170 -0.002 0.000 0.282 92 I C -0.575 175.554 176.117 0.020 0.000 1.019 92 I CA -0.461 60.764 61.300 -0.126 0.000 1.130 92 I CB 1.745 39.637 38.000 -0.180 0.000 1.262 92 I HN 0.433 nan 8.210 nan 0.000 0.454 93 D N 5.634 126.077 120.400 0.072 0.000 2.313 93 D HA 0.269 4.908 4.640 -0.002 0.000 0.239 93 D C 0.587 176.974 176.300 0.145 0.000 1.142 93 D CA -0.263 53.841 54.000 0.174 0.000 0.847 93 D CB 1.519 42.541 40.800 0.370 0.000 1.082 93 D HN 0.315 nan 8.370 nan 0.000 0.480 94 L N 3.053 124.361 121.223 0.142 0.000 2.395 94 L HA 0.245 4.584 4.340 -0.002 0.000 0.218 94 L C 1.674 178.609 176.870 0.109 0.000 1.130 94 L CA 0.709 55.614 54.840 0.109 0.000 0.826 94 L CB -0.454 41.668 42.059 0.105 0.000 0.941 94 L HN 0.512 nan 8.230 nan 0.000 0.451 95 G N -1.808 107.070 108.800 0.130 0.000 2.494 95 G HA2 0.382 4.341 3.960 -0.002 0.000 0.270 95 G HA3 0.382 4.341 3.960 -0.002 0.000 0.270 95 G C 0.614 175.588 174.900 0.122 0.000 1.423 95 G CA 0.159 45.345 45.100 0.142 0.000 1.055 95 G HN 0.197 nan 8.290 nan 0.000 0.536 96 A N -1.412 121.471 122.820 0.106 0.000 2.348 96 A HA 0.264 4.583 4.320 -0.002 0.000 0.224 96 A C 1.561 179.107 177.584 -0.064 0.000 1.227 96 A CA 0.837 52.894 52.037 0.033 0.000 0.885 96 A CB 0.007 18.923 19.000 -0.141 0.000 0.933 96 A HN 0.423 nan 8.150 nan 0.000 0.506 97 D N -0.033 120.245 120.400 -0.204 0.000 2.123 97 D HA -0.150 4.489 4.640 -0.002 0.000 0.196 97 D C 0.632 176.564 176.300 -0.614 0.000 0.992 97 D CA 1.654 55.243 54.000 -0.684 0.000 0.833 97 D CB -0.239 40.126 40.800 -0.724 0.000 0.954 97 D HN 0.535 nan 8.370 nan 0.000 0.455 98 F N -0.381 119.596 119.950 0.045 0.000 2.653 98 F HA 0.328 4.854 4.527 -0.003 0.000 0.304 98 F C 1.767 177.645 175.800 0.129 0.000 1.092 98 F CA -0.290 57.789 58.000 0.131 0.000 1.279 98 F CB 0.194 39.222 39.000 0.048 0.000 1.044 98 F HN -0.219 nan 8.300 nan 0.000 0.564 99 R N -0.432 120.180 120.500 0.188 0.000 2.148 99 R HA 0.013 4.351 4.340 -0.002 0.000 0.223 99 R C -0.110 176.189 176.300 -0.002 0.000 1.088 99 R CA 0.706 56.873 56.100 0.111 0.000 0.985 99 R CB -0.123 30.107 30.300 -0.117 0.000 0.880 99 R HN 0.083 nan 8.270 nan 0.000 0.451 100 F N 1.056 121.113 119.950 0.178 0.000 2.394 100 F HA 0.087 4.612 4.527 -0.002 0.000 0.340 100 F C 1.176 177.076 175.800 0.167 0.000 1.105 100 F CA -0.555 57.507 58.000 0.104 0.000 1.124 100 F CB 1.102 40.124 39.000 0.036 0.000 1.145 100 F HN -0.182 nan 8.300 nan 0.000 0.505 101 D N -0.049 120.514 120.400 0.272 0.000 2.103 101 D HA -0.119 4.520 4.640 -0.002 0.000 0.199 101 D C 0.410 176.849 176.300 0.232 0.000 0.978 101 D CA 1.292 55.431 54.000 0.230 0.000 0.829 101 D CB -0.163 40.706 40.800 0.115 0.000 0.981 101 D HN 0.374 nan 8.370 nan 0.000 0.464 102 D N 0.805 121.311 120.400 0.176 0.000 2.380 102 D HA 0.074 4.712 4.640 -0.002 0.000 0.230 102 D C -1.718 174.563 176.300 -0.033 0.000 1.154 102 D CA -2.131 51.919 54.000 0.083 0.000 0.859 102 D CB 1.697 42.542 40.800 0.076 0.000 1.045 102 D HN -0.054 nan 8.370 nan 0.000 0.495 103 P HA -0.004 nan 4.420 nan 0.000 0.230 103 P C 1.257 178.428 177.300 -0.215 0.000 1.158 103 P CA 0.357 63.188 63.100 -0.450 0.000 0.769 103 P CB 0.293 31.551 31.700 -0.736 0.000 0.807 104 G N 0.438 109.167 108.800 -0.117 0.000 2.422 104 G HA2 -0.154 3.804 3.960 -0.002 0.000 0.218 104 G HA3 -0.154 3.804 3.960 -0.002 0.000 0.218 104 G C 1.604 176.457 174.900 -0.077 0.000 1.140 104 G CA 0.351 45.405 45.100 -0.077 0.000 0.775 104 G HN 0.163 nan 8.290 nan 0.000 0.545 105 V N -0.132 119.733 119.914 -0.082 0.000 2.358 105 V HA -0.185 3.933 4.120 -0.002 0.000 0.246 105 V C 2.251 178.192 176.094 -0.255 0.000 1.047 105 V CA 1.689 63.940 62.300 -0.081 0.000 1.035 105 V CB -0.694 31.091 31.823 -0.064 0.000 0.658 105 V HN 0.490 nan 8.190 nan 0.000 0.452 106 Y N 2.087 122.018 120.300 -0.614 0.000 2.165 106 Y HA -0.288 4.260 4.550 -0.003 0.000 0.286 106 Y C 2.806 178.600 175.900 -0.176 0.000 1.155 106 Y CA 2.399 60.137 58.100 -0.603 0.000 1.164 106 Y CB -0.221 37.891 38.460 -0.580 0.000 0.978 106 Y HN 0.274 nan 8.280 nan 0.000 0.513 107 R N 0.861 121.284 120.500 -0.127 0.000 2.115 107 R HA -0.145 4.194 4.340 -0.002 0.000 0.226 107 R C 1.913 178.108 176.300 -0.173 0.000 1.100 107 R CA 1.618 57.637 56.100 -0.135 0.000 0.980 107 R CB -0.915 29.346 30.300 -0.066 0.000 0.875 107 R HN 0.626 nan 8.270 nan 0.000 0.445 108 E N -0.000 120.097 120.200 -0.171 0.000 2.106 108 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 108 E C 1.423 177.804 176.600 -0.364 0.000 0.984 108 E CA 0.957 57.200 56.400 -0.263 0.000 0.806 108 E CB -0.395 29.131 29.700 -0.291 0.000 0.750 108 E HN 0.483 nan 8.360 nan 0.000 0.458 109 W N -0.391 120.759 121.300 -0.250 0.000 2.525 109 W HA 0.115 4.774 4.660 -0.002 0.000 0.288 109 W C 1.305 177.544 176.519 -0.467 0.000 1.200 109 W CA 0.234 57.398 57.345 -0.301 0.000 1.349 109 W CB 0.069 29.388 29.460 -0.235 0.000 1.102 109 W HN 0.045 nan 8.180 nan 0.000 0.558 110 Y N -0.338 119.748 120.300 -0.358 0.000 2.458 110 Y HA 0.336 4.884 4.550 -0.003 0.000 0.256 110 Y C 1.898 177.579 175.900 -0.365 0.000 1.159 110 Y CA 0.385 58.196 58.100 -0.481 0.000 1.261 110 Y CB 0.134 37.946 38.460 -1.080 0.000 1.119 110 Y HN 0.039 nan 8.280 nan 0.000 0.524 111 G N 0.917 109.600 108.800 -0.196 0.000 2.143 111 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.248 111 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.248 111 G C 0.183 175.038 174.900 -0.075 0.000 0.991 111 G CA 0.417 45.441 45.100 -0.128 0.000 0.689 111 G HN 0.331 nan 8.290 nan 0.000 0.522 112 K N 0.283 120.642 120.400 -0.067 0.000 2.507 112 K HA 0.500 4.819 4.320 -0.002 0.000 0.251 112 K C -0.342 176.290 176.600 0.054 0.000 0.943 112 K CA -0.837 55.470 56.287 0.033 0.000 0.794 112 K CB 1.266 33.847 32.500 0.134 0.000 1.188 112 K HN 0.119 nan 8.250 nan 0.000 0.428 113 E N 4.949 125.155 120.200 0.010 0.000 2.290 113 E HA 0.098 4.447 4.350 -0.002 0.000 0.277 113 E C -1.181 175.385 176.600 -0.057 0.000 1.035 113 E CA -0.068 56.321 56.400 -0.018 0.000 0.873 113 E CB 0.525 30.219 29.700 -0.009 0.000 1.029 113 E HN 0.491 nan 8.360 nan 0.000 0.419 114 L N 5.101 126.224 121.223 -0.167 0.000 2.287 114 L HA 0.285 4.624 4.340 -0.002 0.000 0.280 114 L C -0.159 176.703 176.870 -0.013 0.000 1.055 114 L CA -0.787 53.845 54.840 -0.347 0.000 0.863 114 L CB 0.564 42.107 42.059 -0.859 0.000 1.245 114 L HN 0.585 nan 8.230 nan 0.000 0.432 115 S N 0.593 116.393 115.700 0.168 0.000 2.545 115 S HA 0.580 5.049 4.470 -0.002 0.000 0.275 115 S C 1.120 175.906 174.600 0.310 0.000 1.299 115 S CA 0.116 58.436 58.200 0.200 0.000 1.048 115 S CB 1.633 64.919 63.200 0.143 0.000 0.938 115 S HN 0.919 nan 8.310 nan 0.000 0.496 116 G N 1.285 110.225 108.800 0.234 0.000 2.159 116 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.256 116 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.256 116 G C 0.311 175.373 174.900 0.270 0.000 0.977 116 G CA 0.434 45.656 45.100 0.203 0.000 0.652 116 G HN 0.874 nan 8.290 nan 0.000 0.531 117 Y N 1.944 122.378 120.300 0.224 0.000 2.165 117 Y HA -0.170 4.378 4.550 -0.003 0.000 0.286 117 Y C 2.821 178.812 175.900 0.151 0.000 1.155 117 Y CA 2.514 60.756 58.100 0.236 0.000 1.164 117 Y CB 0.099 38.623 38.460 0.107 0.000 0.978 117 Y HN 0.554 nan 8.280 nan 0.000 0.513 118 E N -0.558 119.774 120.200 0.220 0.000 2.267 118 E HA -0.244 4.104 4.350 -0.002 0.000 0.197 118 E C 0.823 177.445 176.600 0.036 0.000 0.998 118 E CA 1.781 58.257 56.400 0.126 0.000 0.830 118 E CB -0.770 29.002 29.700 0.120 0.000 0.751 118 E HN 0.580 nan 8.360 nan 0.000 0.491 119 N N 0.127 118.839 118.700 0.020 0.000 2.230 119 N HA 0.248 4.986 4.740 -0.002 0.000 0.202 119 N C -0.258 175.222 175.510 -0.050 0.000 1.119 119 N CA -0.143 52.900 53.050 -0.011 0.000 0.851 119 N CB 0.584 39.071 38.487 0.000 0.000 0.990 119 N HN 0.119 nan 8.380 nan 0.000 0.497 120 I N 0.655 121.175 120.570 -0.085 0.000 2.371 120 I HA 0.027 4.195 4.170 -0.002 0.000 0.290 120 I C 0.551 176.578 176.117 -0.149 0.000 1.028 120 I CA -0.526 60.698 61.300 -0.126 0.000 1.345 120 I CB 1.114 39.036 38.000 -0.130 0.000 1.407 120 I HN -0.183 nan 8.210 nan 0.000 0.501 121 K N 6.917 127.231 120.400 -0.143 0.000 2.155 121 K HA 0.167 4.485 4.320 -0.002 0.000 0.240 121 K C -0.172 176.327 176.600 -0.168 0.000 1.193 121 K CA -0.570 55.637 56.287 -0.133 0.000 1.104 121 K CB -0.743 31.686 32.500 -0.118 0.000 1.558 121 K HN 0.642 nan 8.250 nan 0.000 0.313 122 R N -0.283 120.120 120.500 -0.162 0.000 2.668 122 R HA 0.781 5.119 4.340 -0.002 0.000 0.279 122 R C -0.565 175.690 176.300 -0.075 0.000 0.976 122 R CA -0.792 55.218 56.100 -0.151 0.000 0.978 122 R CB 1.742 31.983 30.300 -0.097 0.000 1.133 122 R HN 0.125 nan 8.270 nan 0.000 0.484 123 V N 1.959 121.840 119.914 -0.056 0.000 3.049 123 V HA 0.377 4.496 4.120 -0.002 0.000 0.309 123 V C -1.671 174.436 176.094 0.022 0.000 1.148 123 V CA -1.072 61.205 62.300 -0.039 0.000 0.990 123 V CB 2.059 33.842 31.823 -0.066 0.000 1.039 123 V HN 0.780 nan 8.190 nan 0.000 0.430 124 Y N 3.810 124.027 120.300 -0.138 0.000 2.480 124 Y HA 0.508 5.056 4.550 -0.003 0.000 0.341 124 Y C 1.123 177.036 175.900 0.023 0.000 1.031 124 Y CA 0.433 58.491 58.100 -0.069 0.000 1.295 124 Y CB 1.247 39.653 38.460 -0.089 0.000 1.162 124 Y HN 0.755 nan 8.280 nan 0.000 0.523 125 G N 7.150 115.798 108.800 -0.253 0.000 3.353 125 G HA2 0.168 4.127 3.960 -0.002 0.000 0.247 125 G HA3 0.168 4.127 3.960 -0.002 0.000 0.247 125 G C -0.678 174.127 174.900 -0.158 0.000 1.025 125 G CA -0.329 44.677 45.100 -0.157 0.000 1.863 125 G HN 0.496 nan 8.290 nan 0.000 0.635 126 L N 1.359 122.578 121.223 -0.007 0.000 2.287 126 L HA 0.460 4.799 4.340 -0.002 0.000 0.280 126 L C -1.522 175.395 176.870 0.079 0.000 1.055 126 L CA -2.800 52.071 54.840 0.052 0.000 0.863 126 L CB 1.748 43.914 42.059 0.178 0.000 1.245 126 L HN -0.060 nan 8.230 nan 0.000 0.432 127 P HA -0.162 nan 4.420 nan 0.000 0.216 127 P C 0.789 178.118 177.300 0.047 0.000 1.150 127 P CA 1.198 64.333 63.100 0.058 0.000 0.843 127 P CB 0.451 32.188 31.700 0.062 0.000 0.787 128 E N -1.645 118.592 120.200 0.061 0.000 2.333 128 E HA -0.094 4.254 4.350 -0.002 0.000 0.198 128 E C 1.420 178.033 176.600 0.021 0.000 1.007 128 E CA 0.794 57.243 56.400 0.082 0.000 0.845 128 E CB -0.545 29.273 29.700 0.197 0.000 0.766 128 E HN 0.175 nan 8.360 nan 0.000 0.507 129 L N -1.077 120.099 121.223 -0.078 0.000 2.609 129 L HA 0.121 4.460 4.340 -0.002 0.000 0.230 129 L C 0.772 177.428 176.870 -0.357 0.000 1.064 129 L CA 0.870 55.540 54.840 -0.283 0.000 0.873 129 L CB 0.319 42.052 42.059 -0.544 0.000 1.139 129 L HN 0.156 nan 8.230 nan 0.000 0.490 130 H N -1.136 117.970 119.070 0.059 0.000 2.885 130 H HA 0.254 4.809 4.556 -0.002 0.000 0.254 130 H C 1.543 176.885 175.328 0.022 0.000 1.185 130 H CA 0.039 56.113 56.048 0.044 0.000 1.029 130 H CB 0.369 30.174 29.762 0.072 0.000 1.743 130 H HN 0.241 nan 8.280 nan 0.000 0.632 131 R N 1.034 121.592 120.500 0.096 0.000 2.117 131 R HA -0.133 4.206 4.340 -0.002 0.000 0.243 131 R C 1.181 177.505 176.300 0.041 0.000 1.143 131 R CA 1.690 57.826 56.100 0.059 0.000 0.968 131 R CB -0.183 30.138 30.300 0.035 0.000 0.863 131 R HN 0.210 nan 8.270 nan 0.000 0.444 132 E N 0.664 120.886 120.200 0.037 0.000 2.051 132 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 132 E C 2.205 178.815 176.600 0.016 0.000 0.991 132 E CA 1.722 58.133 56.400 0.018 0.000 0.799 132 E CB 0.087 29.794 29.700 0.012 0.000 0.748 132 E HN 0.382 nan 8.360 nan 0.000 0.449 133 E N 0.304 120.527 120.200 0.038 0.000 2.110 133 E HA -0.172 4.176 4.350 -0.002 0.000 0.193 133 E C 2.040 178.635 176.600 -0.008 0.000 0.988 133 E CA 0.998 57.406 56.400 0.013 0.000 0.804 133 E CB -0.374 29.336 29.700 0.017 0.000 0.745 133 E HN 0.380 nan 8.360 nan 0.000 0.458 134 I N 0.466 121.045 120.570 0.015 0.000 2.315 134 I HA -0.205 3.963 4.170 -0.002 0.000 0.248 134 I C 2.691 178.785 176.117 -0.038 0.000 1.117 134 I CA 1.206 62.501 61.300 -0.010 0.000 1.404 134 I CB -0.284 37.728 38.000 0.021 0.000 1.071 134 I HN 0.128 nan 8.210 nan 0.000 0.419 135 K N 1.223 121.607 120.400 -0.026 0.000 2.089 135 K HA -0.230 4.089 4.320 -0.002 0.000 0.210 135 K C 0.907 177.457 176.600 -0.083 0.000 1.048 135 K CA 2.139 58.399 56.287 -0.044 0.000 0.926 135 K CB -0.134 32.349 32.500 -0.028 0.000 0.714 135 K HN 0.427 nan 8.250 nan 0.000 0.448 136 N N -0.782 117.871 118.700 -0.078 0.000 2.204 136 N HA 0.154 4.892 4.740 -0.002 0.000 0.219 136 N C -0.854 174.591 175.510 -0.109 0.000 1.151 136 N CA -0.396 52.597 53.050 -0.096 0.000 0.867 136 N CB 1.235 39.678 38.487 -0.072 0.000 1.043 136 N HN 0.122 nan 8.380 nan 0.000 0.516 137 A N 0.314 123.067 122.820 -0.113 0.000 2.351 137 A HA 0.170 4.489 4.320 -0.002 0.000 0.257 137 A C 0.951 178.434 177.584 -0.168 0.000 1.087 137 A CA -0.010 51.949 52.037 -0.131 0.000 0.798 137 A CB 0.596 19.523 19.000 -0.122 0.000 1.033 137 A HN 0.132 nan 8.150 nan 0.000 0.488 138 Q N -0.225 119.465 119.800 -0.183 0.000 2.378 138 Q HA 0.204 4.543 4.340 -0.002 0.000 0.216 138 Q C -0.551 175.297 176.000 -0.253 0.000 0.892 138 Q CA 0.670 56.349 55.803 -0.206 0.000 0.931 138 Q CB 0.855 29.483 28.738 -0.184 0.000 1.086 138 Q HN 0.497 nan 8.270 nan 0.000 0.528 139 V N 0.974 120.711 119.914 -0.295 0.000 2.638 139 V HA 0.414 4.533 4.120 -0.002 0.000 0.306 139 V C -0.510 175.389 176.094 -0.325 0.000 1.052 139 V CA -0.768 61.274 62.300 -0.430 0.000 0.885 139 V CB 2.351 33.732 31.823 -0.735 0.000 0.999 139 V HN -0.251 nan 8.190 nan 0.000 0.424 140 V N 2.857 122.610 119.914 -0.268 0.000 2.495 140 V HA 0.667 4.786 4.120 -0.002 0.000 0.298 140 V C 0.719 176.772 176.094 -0.069 0.000 1.031 140 V CA -0.454 61.761 62.300 -0.141 0.000 0.871 140 V CB 1.994 33.755 31.823 -0.103 0.000 0.988 140 V HN 0.980 nan 8.190 nan 0.000 0.432 141 G N 2.529 111.344 108.800 0.025 0.000 2.448 141 G HA2 0.231 4.189 3.960 -0.002 0.000 0.309 141 G HA3 0.231 4.189 3.960 -0.002 0.000 0.309 141 G C -0.079 174.768 174.900 -0.087 0.000 1.027 141 G CA -0.312 44.846 45.100 0.097 0.000 1.104 141 G HN 0.688 nan 8.290 nan 0.000 0.428 142 N N 2.994 121.658 118.700 -0.060 0.000 2.468 142 N HA 0.219 4.957 4.740 -0.002 0.000 0.265 142 N C -2.178 173.195 175.510 -0.227 0.000 1.199 142 N CA -1.015 51.954 53.050 -0.135 0.000 0.928 142 N CB 0.895 39.366 38.487 -0.026 0.000 1.059 142 N HN 0.175 nan 8.380 nan 0.000 0.467 143 P HA 0.115 nan 4.420 nan 0.000 0.269 143 P C 0.056 177.239 177.300 -0.196 0.000 1.209 143 P CA -0.253 62.564 63.100 -0.472 0.000 0.776 143 P CB 0.523 31.869 31.700 -0.591 0.000 0.876 144 G N 0.641 109.340 108.800 -0.168 0.000 2.664 144 G HA2 0.094 4.052 3.960 -0.002 0.000 0.242 144 G HA3 0.094 4.052 3.960 -0.002 0.000 0.242 144 G C 1.385 176.153 174.900 -0.220 0.000 1.225 144 G CA -0.302 44.646 45.100 -0.255 0.000 0.849 144 G HN 0.743 nan 8.290 nan 0.000 0.581 145 C N -0.755 118.461 119.300 -0.139 0.000 2.453 145 C HA -0.015 4.444 4.460 -0.002 0.000 0.277 145 C C 2.199 177.154 174.990 -0.059 0.000 1.262 145 C CA 0.772 59.730 59.018 -0.099 0.000 1.718 145 C CB -1.474 26.195 27.740 -0.118 0.000 2.031 145 C HN 0.630 nan 8.230 nan 0.000 0.480 146 Y N 2.649 122.957 120.300 0.012 0.000 2.145 146 Y HA 0.049 4.598 4.550 -0.003 0.000 0.286 146 Y C 0.209 176.081 175.900 -0.047 0.000 1.145 146 Y CA 1.843 59.984 58.100 0.069 0.000 1.148 146 Y CB -2.124 36.465 38.460 0.215 0.000 0.981 146 Y HN 0.255 nan 8.280 nan 0.000 0.507 147 P HA -0.147 nan 4.420 nan 0.000 0.215 147 P C 1.616 178.945 177.300 0.049 0.000 1.153 147 P CA 2.500 65.590 63.100 -0.016 0.000 0.853 147 P CB -0.138 31.541 31.700 -0.035 0.000 0.788 148 T N -0.298 114.272 114.554 0.027 0.000 2.635 148 T HA -0.203 4.145 4.350 -0.002 0.000 0.267 148 T C 2.017 176.749 174.700 0.054 0.000 1.040 148 T CA 2.300 64.419 62.100 0.031 0.000 1.156 148 T CB -1.095 67.761 68.868 -0.020 0.000 0.863 148 T HN 0.293 nan 8.240 nan 0.000 0.430 149 S N 0.883 116.628 115.700 0.075 0.000 2.383 149 S HA -0.064 4.404 4.470 -0.002 0.000 0.227 149 S C 2.173 176.839 174.600 0.109 0.000 1.026 149 S CA 1.010 59.269 58.200 0.098 0.000 0.981 149 S CB -0.781 62.500 63.200 0.135 0.000 0.818 149 S HN 0.305 nan 8.310 nan 0.000 0.472 150 V N 1.876 121.858 119.914 0.114 0.000 2.379 150 V HA 0.001 4.120 4.120 -0.002 0.000 0.245 150 V C 2.451 178.592 176.094 0.079 0.000 1.044 150 V CA 1.574 63.935 62.300 0.102 0.000 1.036 150 V CB -0.658 31.215 31.823 0.083 0.000 0.664 150 V HN 0.475 nan 8.190 nan 0.000 0.453 151 I N -0.365 120.246 120.570 0.067 0.000 2.252 151 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 151 I C 2.247 178.412 176.117 0.079 0.000 1.102 151 I CA 1.533 62.868 61.300 0.059 0.000 1.385 151 I CB -0.275 37.768 38.000 0.071 0.000 1.064 151 I HN 0.238 nan 8.210 nan 0.000 0.414 152 L N 0.363 121.649 121.223 0.104 0.000 2.156 152 L HA -0.121 4.217 4.340 -0.002 0.000 0.208 152 L C 2.796 179.779 176.870 0.188 0.000 1.095 152 L CA 0.960 55.891 54.840 0.152 0.000 0.770 152 L CB -0.627 41.472 42.059 0.067 0.000 0.914 152 L HN 0.226 nan 8.230 nan 0.000 0.439 153 A N -0.134 122.779 122.820 0.156 0.000 1.972 153 A HA -0.121 4.197 4.320 -0.002 0.000 0.219 153 A C 2.161 179.916 177.584 0.285 0.000 1.169 153 A CA 1.423 53.587 52.037 0.212 0.000 0.635 153 A CB -0.362 18.717 19.000 0.132 0.000 0.810 153 A HN 0.402 nan 8.150 nan 0.000 0.446 154 L N -1.691 119.624 121.223 0.154 0.000 2.513 154 L HA 0.138 4.476 4.340 -0.002 0.000 0.222 154 L C 2.807 179.634 176.870 -0.073 0.000 1.096 154 L CA 0.516 55.415 54.840 0.100 0.000 0.857 154 L CB -0.197 41.892 42.059 0.051 0.000 1.026 154 L HN 0.378 nan 8.230 nan 0.000 0.469 155 A N 1.542 124.243 122.820 -0.199 0.000 1.873 155 A HA -0.165 4.153 4.320 -0.002 0.000 0.218 155 A C -0.261 176.781 177.584 -0.902 0.000 1.193 155 A CA 1.998 53.740 52.037 -0.493 0.000 0.629 155 A CB -1.795 16.894 19.000 -0.518 0.000 0.826 155 A HN 0.261 nan 8.150 nan 0.000 0.447 156 P HA -0.030 nan 4.420 nan 0.000 0.217 156 P C 1.634 178.642 177.300 -0.486 0.000 1.151 156 P CA 1.719 64.081 63.100 -1.230 0.000 0.828 156 P CB -0.116 30.626 31.700 -1.597 0.000 0.788 157 A N -0.573 122.081 122.820 -0.276 0.000 1.930 157 A HA -0.122 4.196 4.320 -0.002 0.000 0.217 157 A C 2.192 179.761 177.584 -0.025 0.000 1.175 157 A CA 1.326 53.390 52.037 0.046 0.000 0.627 157 A CB -1.552 17.570 19.000 0.204 0.000 0.815 157 A HN 0.111 nan 8.150 nan 0.000 0.443 158 L N -1.278 119.881 121.223 -0.106 0.000 2.095 158 L HA -0.093 4.246 4.340 -0.002 0.000 0.204 158 L C 2.557 179.350 176.870 -0.129 0.000 1.080 158 L CA 1.564 56.352 54.840 -0.088 0.000 0.759 158 L CB -0.372 41.637 42.059 -0.084 0.000 0.914 158 L HN 0.315 nan 8.230 nan 0.000 0.439 159 K N -0.307 119.942 120.400 -0.252 0.000 2.063 159 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 159 K C 1.691 178.101 176.600 -0.317 0.000 1.048 159 K CA 1.415 57.511 56.287 -0.318 0.000 0.928 159 K CB -0.055 32.172 32.500 -0.454 0.000 0.713 159 K HN 0.297 nan 8.250 nan 0.000 0.442 160 H N 0.563 119.598 119.070 -0.060 0.000 2.537 160 H HA 0.187 4.742 4.556 -0.001 0.000 0.295 160 H C -0.322 175.002 175.328 -0.006 0.000 1.054 160 H CA 0.006 56.041 56.048 -0.022 0.000 1.156 160 H CB -0.190 29.559 29.762 -0.022 0.000 1.468 160 H HN 0.220 nan 8.280 nan 0.000 0.551 161 N N 0.964 119.701 118.700 0.061 0.000 2.714 161 N HA -0.194 4.545 4.740 -0.002 0.000 0.252 161 N C 0.709 176.259 175.510 0.067 0.000 1.014 161 N CA 0.349 53.429 53.050 0.051 0.000 0.735 161 N CB -1.479 37.036 38.487 0.047 0.000 0.924 161 N HN 0.474 nan 8.380 nan 0.000 0.540 162 L N -1.363 119.907 121.223 0.078 0.000 2.616 162 L HA 0.184 4.522 4.340 -0.002 0.000 0.229 162 L C 0.831 177.745 176.870 0.074 0.000 1.110 162 L CA 0.067 54.959 54.840 0.087 0.000 0.884 162 L CB 0.357 42.489 42.059 0.122 0.000 1.115 162 L HN 0.203 nan 8.230 nan 0.000 0.481 163 V N -5.410 114.541 119.914 0.062 0.000 3.049 163 V HA 0.460 4.578 4.120 -0.002 0.000 0.309 163 V C -1.044 175.076 176.094 0.044 0.000 1.148 163 V CA -1.096 61.238 62.300 0.055 0.000 0.990 163 V CB 2.344 34.205 31.823 0.063 0.000 1.039 163 V HN -0.124 nan 8.190 nan 0.000 0.430 164 D N 4.487 124.912 120.400 0.042 0.000 2.342 164 D HA 0.313 4.951 4.640 -0.002 0.000 0.260 164 D C -1.330 174.992 176.300 0.036 0.000 1.278 164 D CA -1.726 52.295 54.000 0.036 0.000 0.910 164 D CB 1.708 42.529 40.800 0.035 0.000 1.079 164 D HN 0.551 nan 8.370 nan 0.000 0.496 165 P HA -0.032 nan 4.420 nan 0.000 0.241 165 P C 1.088 178.405 177.300 0.029 0.000 1.191 165 P CA 0.265 63.382 63.100 0.028 0.000 0.771 165 P CB 0.492 32.203 31.700 0.018 0.000 0.929 166 E N 0.463 120.680 120.200 0.029 0.000 2.058 166 E HA -0.081 4.268 4.350 -0.002 0.000 0.194 166 E C -0.164 176.456 176.600 0.032 0.000 0.997 166 E CA 1.068 57.484 56.400 0.028 0.000 0.801 166 E CB 0.075 29.791 29.700 0.026 0.000 0.746 166 E HN 0.132 nan 8.360 nan 0.000 0.450 167 T N 0.552 115.128 114.554 0.037 0.000 2.881 167 T HA 0.499 4.848 4.350 -0.002 0.000 0.291 167 T C -0.502 174.230 174.700 0.055 0.000 0.990 167 T CA -0.508 61.617 62.100 0.042 0.000 0.976 167 T CB 1.312 70.202 68.868 0.037 0.000 0.970 167 T HN 0.018 nan 8.240 nan 0.000 0.438 168 I N 3.525 124.132 120.570 0.063 0.000 2.465 168 I HA 0.518 4.687 4.170 -0.002 0.000 0.291 168 I C -0.869 175.309 176.117 0.102 0.000 1.014 168 I CA -0.978 60.371 61.300 0.082 0.000 1.093 168 I CB 2.192 40.234 38.000 0.071 0.000 1.267 168 I HN 0.363 nan 8.210 nan 0.000 0.431 169 L N 7.219 128.526 121.223 0.140 0.000 2.322 169 L HA 0.662 5.000 4.340 -0.002 0.000 0.281 169 L C -1.184 175.820 176.870 0.223 0.000 1.014 169 L CA -0.577 54.354 54.840 0.151 0.000 0.815 169 L CB 1.791 43.909 42.059 0.099 0.000 1.247 169 L HN 0.312 nan 8.230 nan 0.000 0.421 170 V N 3.929 123.956 119.914 0.189 0.000 2.409 170 V HA 0.338 4.457 4.120 -0.002 0.000 0.290 170 V C -0.835 175.303 176.094 0.074 0.000 1.017 170 V CA -0.644 61.775 62.300 0.198 0.000 0.841 170 V CB 1.528 33.542 31.823 0.319 0.000 1.003 170 V HN 0.656 nan 8.190 nan 0.000 0.426 171 D N 4.296 124.755 120.400 0.098 0.000 2.427 171 D HA 0.627 5.265 4.640 -0.002 0.000 0.226 171 D C -0.296 176.008 176.300 0.007 0.000 1.076 171 D CA -0.014 54.000 54.000 0.023 0.000 0.849 171 D CB 1.980 42.842 40.800 0.102 0.000 1.052 171 D HN 0.658 nan 8.370 nan 0.000 0.515 172 A N 3.586 126.345 122.820 -0.101 0.000 2.340 172 A HA 0.710 5.028 4.320 -0.002 0.000 0.331 172 A C -0.678 177.003 177.584 0.162 0.000 1.140 172 A CA -0.711 51.344 52.037 0.029 0.000 0.801 172 A CB 1.144 20.105 19.000 -0.065 0.000 1.234 172 A HN 0.442 nan 8.150 nan 0.000 0.469 173 K N 0.583 121.137 120.400 0.257 0.000 2.471 173 K HA 0.642 4.960 4.320 -0.002 0.000 0.252 173 K C -0.813 175.968 176.600 0.301 0.000 0.938 173 K CA -0.198 56.240 56.287 0.251 0.000 0.796 173 K CB 2.076 34.641 32.500 0.108 0.000 1.161 173 K HN 0.602 nan 8.250 nan 0.000 0.425 174 S N 1.141 117.037 115.700 0.327 0.000 2.541 174 S HA 0.710 5.179 4.470 -0.002 0.000 0.280 174 S C -0.154 174.546 174.600 0.167 0.000 1.112 174 S CA -0.665 57.667 58.200 0.220 0.000 0.925 174 S CB 1.075 64.391 63.200 0.193 0.000 1.067 174 S HN 0.727 nan 8.310 nan 0.000 0.479 175 G N 1.692 110.550 108.800 0.097 0.000 2.690 175 G HA2 0.288 4.246 3.960 -0.002 0.000 0.239 175 G HA3 0.288 4.246 3.960 -0.002 0.000 0.239 175 G C 1.085 176.038 174.900 0.087 0.000 1.233 175 G CA -0.216 44.932 45.100 0.079 0.000 0.847 175 G HN 0.793 nan 8.290 nan 0.000 0.588 176 V N 1.227 121.196 119.914 0.093 0.000 2.490 176 V HA -0.202 3.916 4.120 -0.002 0.000 0.250 176 V C 3.089 179.241 176.094 0.097 0.000 1.061 176 V CA 2.401 64.777 62.300 0.128 0.000 1.064 176 V CB -0.506 31.414 31.823 0.161 0.000 0.670 176 V HN 0.903 nan 8.190 nan 0.000 0.461 177 S N 0.461 116.200 115.700 0.066 0.000 2.447 177 S HA 0.037 4.505 4.470 -0.002 0.000 0.233 177 S C 1.342 175.981 174.600 0.065 0.000 1.006 177 S CA 0.648 58.895 58.200 0.079 0.000 0.957 177 S CB -0.657 62.531 63.200 -0.021 0.000 0.773 177 S HN 0.582 nan 8.310 nan 0.000 0.507 184 K N 0.389 120.913 120.400 0.207 0.000 2.440 184 K HA 0.869 5.188 4.320 -0.002 0.000 0.252 184 K C 1.984 178.684 176.600 0.166 0.000 1.044 184 K CA 1.032 57.423 56.287 0.173 0.000 0.962 184 K CB -0.810 nan 32.500 nan 0.000 1.269 184 K HN 1.569 nan 8.250 nan 0.000 0.505 185 V N -0.092 119.877 119.914 0.092 0.000 2.453 185 V HA -0.141 3.978 4.120 -0.002 0.000 0.252 185 V C 2.137 178.233 176.094 0.003 0.000 1.068 185 V CA 3.438 65.768 62.300 0.050 0.000 1.070 185 V CB -1.607 30.232 31.823 0.027 0.000 0.664 185 V HN 0.944 nan 8.190 nan 0.000 0.461 186 D N -2.575 117.787 120.400 -0.063 0.000 2.336 186 D HA 0.153 4.791 4.640 -0.002 0.000 0.229 186 D C 1.285 177.277 176.300 -0.513 0.000 1.061 186 D CA 0.386 54.235 54.000 -0.251 0.000 0.875 186 D CB -0.418 40.198 40.800 -0.306 0.000 0.904 186 D HN 0.754 nan 8.370 nan 0.000 0.525 187 Y N -0.635 119.672 120.300 0.012 0.000 2.531 187 Y HA 0.367 4.915 4.550 -0.003 0.000 0.249 187 Y C 0.842 176.774 175.900 0.055 0.000 1.168 187 Y CA -0.667 57.447 58.100 0.023 0.000 1.226 187 Y CB 0.199 38.677 38.460 0.029 0.000 1.177 187 Y HN 0.108 nan 8.280 nan 0.000 0.527 188 L N -0.423 120.872 121.223 0.120 0.000 2.439 188 L HA -0.006 4.333 4.340 -0.002 0.000 0.269 188 L C 1.526 178.474 176.870 0.130 0.000 1.179 188 L CA -0.127 54.796 54.840 0.139 0.000 0.828 188 L CB 0.430 42.550 42.059 0.100 0.000 1.106 188 L HN 0.165 nan 8.230 nan 0.000 0.467 189 F N 1.382 121.368 119.950 0.060 0.000 2.065 189 F HA -0.297 4.228 4.527 -0.003 0.000 0.298 189 F C 2.464 178.281 175.800 0.029 0.000 1.112 189 F CA 2.216 60.245 58.000 0.049 0.000 1.212 189 F CB 0.088 39.117 39.000 0.049 0.000 0.975 189 F HN 0.521 nan 8.300 nan 0.000 0.476 190 S N -0.152 115.656 115.700 0.179 0.000 2.423 190 S HA -0.147 4.322 4.470 -0.002 0.000 0.231 190 S C 1.806 176.380 174.600 -0.045 0.000 1.014 190 S CA 1.076 59.323 58.200 0.079 0.000 0.965 190 S CB -0.291 62.987 63.200 0.129 0.000 0.785 190 S HN 0.420 nan 8.310 nan 0.000 0.495 191 E N 0.650 120.819 120.200 -0.051 0.000 2.076 191 E HA 0.011 4.359 4.350 -0.002 0.000 0.190 191 E C 2.206 178.725 176.600 -0.134 0.000 0.979 191 E CA 0.765 57.115 56.400 -0.083 0.000 0.807 191 E CB -0.325 29.325 29.700 -0.083 0.000 0.761 191 E HN 0.333 nan 8.360 nan 0.000 0.454 192 V N 1.337 121.146 119.914 -0.174 0.000 2.599 192 V HA -0.061 4.058 4.120 -0.002 0.000 0.245 192 V C 1.031 176.986 176.094 -0.232 0.000 1.046 192 V CA 0.217 62.407 62.300 -0.183 0.000 1.065 192 V CB -0.511 31.227 31.823 -0.142 0.000 0.703 192 V HN 0.178 nan 8.190 nan 0.000 0.464 193 N N 1.461 119.910 118.700 -0.418 0.000 2.357 193 N HA -0.109 4.630 4.740 -0.002 0.000 0.257 193 N C 0.472 175.843 175.510 -0.231 0.000 1.250 193 N CA 0.656 53.418 53.050 -0.480 0.000 0.862 193 N CB 0.021 37.923 38.487 -0.975 0.000 1.066 193 N HN 0.274 nan 8.380 nan 0.000 0.468 194 E N -0.592 119.518 120.200 -0.151 0.000 2.868 194 E HA -0.214 4.135 4.350 -0.002 0.000 0.278 194 E C -1.170 175.395 176.600 -0.059 0.000 1.009 194 E CA 0.692 57.046 56.400 -0.077 0.000 0.856 194 E CB -1.770 27.896 29.700 -0.057 0.000 1.428 194 E HN 0.448 nan 8.360 nan 0.000 0.423 195 S N -0.405 115.257 115.700 -0.063 0.000 2.546 195 S HA 0.770 5.239 4.470 -0.002 0.000 0.274 195 S C -1.197 173.391 174.600 -0.020 0.000 1.121 195 S CA -0.760 57.415 58.200 -0.042 0.000 0.887 195 S CB 1.723 64.888 63.200 -0.057 0.000 1.094 195 S HN 0.249 nan 8.310 nan 0.000 0.474 196 L N 4.663 125.890 121.223 0.006 0.000 2.381 196 L HA 0.848 5.186 4.340 -0.002 0.000 0.268 196 L C -0.920 175.991 176.870 0.069 0.000 0.997 196 L CA -0.512 54.355 54.840 0.045 0.000 0.818 196 L CB 1.439 43.526 42.059 0.047 0.000 1.310 196 L HN 0.873 nan 8.230 nan 0.000 0.416 197 R N 3.280 123.849 120.500 0.115 0.000 2.626 197 R HA 0.678 5.017 4.340 -0.002 0.000 0.274 197 R C -3.125 173.276 176.300 0.167 0.000 1.031 197 R CA -1.877 54.293 56.100 0.116 0.000 0.898 197 R CB 1.561 31.892 30.300 0.052 0.000 1.222 197 R HN 0.251 nan 8.270 nan 0.000 0.455 198 P HA 0.170 nan 4.420 nan 0.000 0.274 198 P C -1.561 175.753 177.300 0.024 0.000 1.237 198 P CA -0.209 62.763 63.100 -0.214 0.000 0.793 198 P CB 0.220 31.726 31.700 -0.323 0.000 0.977 199 Y N -1.889 118.307 120.300 -0.173 0.000 2.597 199 Y HA 0.512 5.060 4.550 -0.003 0.000 0.340 199 Y C -0.304 175.575 175.900 -0.034 0.000 1.097 199 Y CA -1.564 56.502 58.100 -0.055 0.000 1.037 199 Y CB 0.195 38.674 38.460 0.031 0.000 1.305 199 Y HN 0.218 nan 8.280 nan 0.000 0.463 200 N N -0.279 118.464 118.700 0.071 0.000 2.707 200 N HA -0.152 4.587 4.740 -0.002 0.000 0.253 200 N C -0.979 174.485 175.510 -0.076 0.000 0.998 200 N CA 0.759 53.825 53.050 0.027 0.000 0.751 200 N CB -1.367 37.199 38.487 0.133 0.000 0.920 200 N HN 0.580 nan 8.380 nan 0.000 0.539 201 V N -0.515 119.336 119.914 -0.106 0.000 2.585 201 V HA 0.332 4.451 4.120 -0.002 0.000 0.296 201 V C 1.690 177.758 176.094 -0.043 0.000 1.035 201 V CA 0.675 62.890 62.300 -0.141 0.000 1.084 201 V CB 0.666 32.412 31.823 -0.128 0.000 0.953 201 V HN 0.721 nan 8.190 nan 0.000 0.483 202 A N 3.363 126.167 122.820 -0.028 0.000 2.066 202 A HA -0.262 4.057 4.320 -0.002 0.000 0.231 202 A C 1.220 178.890 177.584 0.144 0.000 0.465 202 A CA 1.882 53.952 52.037 0.055 0.000 1.110 202 A CB -1.750 17.272 19.000 0.036 0.000 1.434 202 A HN 1.559 nan 8.150 nan 0.000 0.706 203 K N 0.908 121.393 120.400 0.141 0.000 2.142 203 K HA 0.573 4.892 4.320 -0.002 0.000 0.250 203 K C -0.433 176.320 176.600 0.256 0.000 1.148 203 K CA 0.242 56.666 56.287 0.229 0.000 1.040 203 K CB -0.103 32.482 32.500 0.141 0.000 1.569 203 K HN 0.969 nan 8.250 nan 0.000 0.361 204 H N 1.413 120.575 119.070 0.153 0.000 2.679 204 H HA 0.398 4.952 4.556 -0.002 0.000 0.360 204 H C 0.477 175.690 175.328 -0.191 0.000 1.105 204 H CA -0.872 55.201 56.048 0.041 0.000 1.196 204 H CB 1.947 31.771 29.762 0.104 0.000 1.636 204 H HN 0.531 nan 8.280 nan 0.000 0.531 205 R N 1.473 121.805 120.500 -0.280 0.000 2.200 205 R HA -0.120 4.219 4.340 -0.002 0.000 0.234 205 R C 1.088 177.356 176.300 -0.053 0.000 1.127 205 R CA 1.329 57.235 56.100 -0.323 0.000 0.989 205 R CB 0.012 30.111 30.300 -0.334 0.000 0.869 205 R HN 0.674 nan 8.270 nan 0.000 0.459 206 H N -1.086 118.081 119.070 0.160 0.000 2.535 206 H HA 0.020 4.575 4.556 -0.002 0.000 0.273 206 H C 1.913 177.068 175.328 -0.289 0.000 0.983 206 H CA 0.159 56.196 56.048 -0.019 0.000 1.238 206 H CB 0.482 30.214 29.762 -0.049 0.000 1.412 206 H HN -0.029 nan 8.280 nan 0.000 0.562 207 V N 2.214 121.960 119.914 -0.280 0.000 2.255 207 V HA -0.201 3.918 4.120 -0.002 0.000 0.247 207 V C -0.385 175.566 176.094 -0.239 0.000 1.051 207 V CA 1.893 64.008 62.300 -0.307 0.000 1.018 207 V CB -1.211 30.485 31.823 -0.212 0.000 0.641 207 V HN 0.443 nan 8.190 nan 0.000 0.445 208 P HA -0.162 nan 4.420 nan 0.000 0.218 208 P C 0.855 178.163 177.300 0.012 0.000 1.148 208 P CA 1.228 64.235 63.100 -0.155 0.000 0.822 208 P CB 0.103 31.582 31.700 -0.368 0.000 0.784 212 Q N 1.618 121.382 119.800 -0.060 0.000 2.030 212 Q HA -0.221 4.118 4.340 -0.002 0.000 0.204 212 Q C 1.526 177.464 176.000 -0.103 0.000 0.986 212 Q CA 1.889 57.648 55.803 -0.075 0.000 0.843 212 Q CB 0.173 28.838 28.738 -0.120 0.000 0.904 212 Q HN 0.079 nan 8.270 nan 0.000 0.420 213 E N 0.324 120.427 120.200 -0.162 0.000 2.122 213 E HA -0.056 4.292 4.350 -0.002 0.000 0.190 213 E C 2.241 178.810 176.600 -0.052 0.000 0.977 213 E CA 0.628 56.955 56.400 -0.121 0.000 0.820 213 E CB -0.100 29.489 29.700 -0.185 0.000 0.770 213 E HN 0.444 nan 8.360 nan 0.000 0.462 214 L N 0.312 121.504 121.223 -0.051 0.000 2.083 214 L HA -0.087 4.251 4.340 -0.002 0.000 0.209 214 L C 2.494 179.349 176.870 -0.024 0.000 1.083 214 L CA 1.345 56.165 54.840 -0.033 0.000 0.752 214 L CB -0.774 41.271 42.059 -0.023 0.000 0.899 214 L HN 0.167 nan 8.230 nan 0.000 0.433 215 G N 0.028 108.816 108.800 -0.019 0.000 2.418 215 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.217 215 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.217 215 G C 1.677 176.574 174.900 -0.005 0.000 1.158 215 G CA 0.515 45.611 45.100 -0.007 0.000 0.771 215 G HN 0.287 nan 8.290 nan 0.000 0.545 216 K N -0.148 120.251 120.400 -0.003 0.000 2.063 216 K HA -0.044 4.274 4.320 -0.002 0.000 0.208 216 K C 2.413 179.014 176.600 0.001 0.000 1.048 216 K CA 1.169 57.462 56.287 0.011 0.000 0.928 216 K CB -0.237 32.287 32.500 0.040 0.000 0.713 216 K HN 0.371 nan 8.250 nan 0.000 0.442 217 I N -0.102 120.457 120.570 -0.018 0.000 2.286 217 I HA -0.207 3.962 4.170 -0.002 0.000 0.245 217 I C 2.542 178.627 176.117 -0.053 0.000 1.104 217 I CA 0.812 62.086 61.300 -0.045 0.000 1.397 217 I CB -0.181 37.774 38.000 -0.075 0.000 1.072 217 I HN 0.078 nan 8.210 nan 0.000 0.417 218 S N 0.302 115.977 115.700 -0.040 0.000 2.428 218 S HA -0.026 4.442 4.470 -0.002 0.000 0.230 218 S C 1.734 176.324 174.600 -0.017 0.000 1.014 218 S CA 0.988 59.170 58.200 -0.031 0.000 0.957 218 S CB -0.506 62.684 63.200 -0.017 0.000 0.784 218 S HN 0.671 nan 8.310 nan 0.000 0.499 219 G N 0.866 109.660 108.800 -0.010 0.000 2.187 219 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.261 219 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.261 219 G C -0.048 174.855 174.900 0.004 0.000 1.000 219 G CA 0.816 45.915 45.100 -0.001 0.000 0.718 219 G HN 0.583 nan 8.290 nan 0.000 0.519 220 K N -0.759 119.643 120.400 0.004 0.000 2.527 220 K HA 0.425 4.743 4.320 -0.002 0.000 0.260 220 K C -0.018 176.588 176.600 0.010 0.000 0.937 220 K CA -0.986 55.306 56.287 0.008 0.000 0.826 220 K CB 1.917 34.423 32.500 0.010 0.000 1.359 220 K HN 0.122 nan 8.250 nan 0.000 0.434 221 K N 1.874 122.283 120.400 0.014 0.000 2.489 221 K HA 0.109 4.427 4.320 -0.002 0.000 0.278 221 K C -0.924 175.686 176.600 0.018 0.000 1.000 221 K CA 0.022 56.319 56.287 0.017 0.000 1.012 221 K CB 0.479 32.992 32.500 0.021 0.000 0.903 221 K HN 0.256 nan 8.250 nan 0.000 0.485 222 V N 4.570 124.494 119.914 0.018 0.000 2.444 222 V HA 0.200 4.319 4.120 -0.002 0.000 0.294 222 V C -0.883 175.226 176.094 0.025 0.000 1.022 222 V CA -1.110 61.201 62.300 0.019 0.000 0.850 222 V CB 1.632 33.462 31.823 0.011 0.000 0.992 222 V HN 0.777 nan 8.190 nan 0.000 0.426 223 N N 3.277 121.996 118.700 0.032 0.000 2.425 223 N HA 0.563 5.302 4.740 -0.002 0.000 0.268 223 N C -0.744 174.793 175.510 0.045 0.000 0.991 223 N CA -0.295 52.778 53.050 0.039 0.000 0.931 223 N CB 2.049 40.561 38.487 0.041 0.000 1.130 223 N HN 0.407 nan 8.380 nan 0.000 0.493 224 V N 2.506 122.448 119.914 0.047 0.000 2.370 224 V HA 0.351 4.469 4.120 -0.002 0.000 0.283 224 V C -0.122 176.024 176.094 0.087 0.000 1.023 224 V CA -0.817 61.521 62.300 0.063 0.000 0.857 224 V CB 1.685 33.531 31.823 0.038 0.000 0.985 224 V HN 0.334 nan 8.190 nan 0.000 0.443 225 V N 6.089 126.060 119.914 0.096 0.000 2.406 225 V HA 0.428 4.547 4.120 -0.002 0.000 0.272 225 V C -0.505 175.681 176.094 0.154 0.000 1.043 225 V CA -0.358 62.000 62.300 0.097 0.000 0.915 225 V CB 1.093 32.948 31.823 0.053 0.000 0.988 225 V HN 0.692 nan 8.190 nan 0.000 0.466 226 F N 3.771 123.694 119.950 -0.044 0.000 2.507 226 F HA 0.664 5.190 4.527 -0.003 0.000 0.328 226 F C -0.026 175.687 175.800 -0.146 0.000 1.136 226 F CA -0.118 57.823 58.000 -0.099 0.000 0.930 226 F CB 2.025 40.944 39.000 -0.134 0.000 1.166 226 F HN 0.421 nan 8.300 nan 0.000 0.436 227 T N 8.055 122.168 114.554 -0.734 0.000 2.864 227 T HA 0.417 4.765 4.350 -0.002 0.000 0.299 227 T C -2.900 171.210 174.700 -0.983 0.000 1.011 227 T CA -1.216 60.460 62.100 -0.707 0.000 0.975 227 T CB 1.674 70.350 68.868 -0.321 0.000 0.962 227 T HN 0.317 nan 8.240 nan 0.000 0.448 228 P HA 0.604 nan 4.420 nan 0.000 0.285 228 P C -1.263 175.601 177.300 -0.725 0.000 1.269 228 P CA -0.716 61.808 63.100 -0.960 0.000 0.844 228 P CB 1.074 32.031 31.700 -1.238 0.000 1.094 229 H N -0.176 118.864 119.070 -0.050 0.000 2.771 229 H HA 0.467 5.022 4.556 -0.002 0.000 0.361 229 H C -0.838 174.715 175.328 0.375 0.000 1.108 229 H CA -0.739 55.411 56.048 0.170 0.000 1.201 229 H CB 1.412 31.209 29.762 0.058 0.000 1.681 229 H HN 0.205 nan 8.280 nan 0.000 0.534 230 L N 3.643 125.141 121.223 0.459 0.000 2.278 230 L HA 0.397 4.736 4.340 -0.002 0.000 0.287 230 L C -0.958 176.019 176.870 0.179 0.000 1.072 230 L CA -0.253 54.748 54.840 0.267 0.000 0.819 230 L CB 0.362 42.479 42.059 0.097 0.000 1.176 230 L HN 0.458 nan 8.230 nan 0.000 0.435 231 V N 7.512 127.517 119.914 0.153 0.000 2.547 231 V HA 0.573 4.691 4.120 -0.002 0.000 0.299 231 V C -1.817 174.312 176.094 0.058 0.000 1.040 231 V CA -1.268 61.089 62.300 0.095 0.000 0.913 231 V CB 1.396 33.276 31.823 0.095 0.000 0.992 231 V HN 0.751 nan 8.190 nan 0.000 0.449 235 R N 0.661 121.157 120.500 -0.006 0.000 2.817 235 R HA 0.745 5.084 4.340 -0.002 0.000 0.268 235 R C -0.762 175.529 176.300 -0.015 0.000 1.027 235 R CA -0.383 55.678 56.100 -0.065 0.000 0.928 235 R CB 1.519 31.693 30.300 -0.210 0.000 1.228 235 R HN 0.577 nan 8.270 nan 0.000 0.469 236 G N 0.790 109.575 108.800 -0.024 0.000 2.906 236 G HA2 0.072 4.031 3.960 -0.002 0.000 0.686 236 G HA3 0.072 4.031 3.960 -0.002 0.000 0.686 236 G C -1.095 173.826 174.900 0.034 0.000 1.170 236 G CA -0.746 44.367 45.100 0.022 0.000 0.775 236 G HN 0.520 nan 8.290 nan 0.000 0.630 237 I N 1.601 122.198 120.570 0.045 0.000 2.465 237 I HA 0.620 4.788 4.170 -0.002 0.000 0.291 237 I C -0.139 176.043 176.117 0.109 0.000 1.014 237 I CA -0.997 60.350 61.300 0.078 0.000 1.093 237 I CB 1.988 40.007 38.000 0.032 0.000 1.267 237 I HN 0.530 nan 8.210 nan 0.000 0.431 238 L N 5.232 126.532 121.223 0.129 0.000 2.349 238 L HA 0.478 4.817 4.340 -0.002 0.000 0.278 238 L C -0.615 176.339 176.870 0.140 0.000 0.996 238 L CA 0.145 55.048 54.840 0.105 0.000 0.825 238 L CB 1.666 43.756 42.059 0.051 0.000 1.243 238 L HN 0.490 nan 8.230 nan 0.000 0.412 239 S N 2.132 117.913 115.700 0.135 0.000 2.433 239 S HA 0.540 5.008 4.470 -0.002 0.000 0.310 239 S C -0.517 174.118 174.600 0.058 0.000 1.097 239 S CA -0.501 57.782 58.200 0.140 0.000 1.103 239 S CB 1.282 64.596 63.200 0.189 0.000 0.992 239 S HN 0.630 nan 8.310 nan 0.000 0.469 240 T N 4.258 118.829 114.554 0.027 0.000 2.756 240 T HA 0.520 4.869 4.350 -0.002 0.000 0.290 240 T C -0.146 174.492 174.700 -0.103 0.000 0.985 240 T CA -0.288 61.761 62.100 -0.084 0.000 0.955 240 T CB 0.057 68.879 68.868 -0.077 0.000 0.930 240 T HN 0.416 nan 8.240 nan 0.000 0.451 241 I N 3.435 123.868 120.570 -0.229 0.000 2.433 241 I HA 0.427 4.595 4.170 -0.002 0.000 0.292 241 I C -1.049 174.889 176.117 -0.299 0.000 1.001 241 I CA -1.075 60.160 61.300 -0.108 0.000 1.119 241 I CB 1.392 39.386 38.000 -0.010 0.000 1.289 241 I HN 0.554 nan 8.210 nan 0.000 0.438 242 Y N 5.379 125.689 120.300 0.017 0.000 2.341 242 Y HA 0.706 5.255 4.550 -0.002 0.000 0.338 242 Y C -0.202 175.709 175.900 0.019 0.000 0.965 242 Y CA -0.967 57.138 58.100 0.009 0.000 1.108 242 Y CB 2.001 40.461 38.460 -0.001 0.000 1.180 242 Y HN 0.260 nan 8.280 nan 0.000 0.458 243 V N 2.528 122.524 119.914 0.137 0.000 2.891 243 V HA 0.394 4.512 4.120 -0.002 0.000 0.304 243 V C -0.988 175.153 176.094 0.078 0.000 1.171 243 V CA -0.914 61.443 62.300 0.095 0.000 0.943 243 V CB 1.997 33.863 31.823 0.072 0.000 1.037 243 V HN 0.574 nan 8.190 nan 0.000 0.427 244 K N 3.087 123.527 120.400 0.067 0.000 2.382 244 K HA 0.606 4.925 4.320 -0.002 0.000 0.275 244 K C -0.213 176.417 176.600 0.049 0.000 1.009 244 K CA 0.699 57.018 56.287 0.054 0.000 0.970 244 K CB 1.089 33.616 32.500 0.044 0.000 0.934 244 K HN 1.166 nan 8.250 nan 0.000 0.479 245 T N 0.853 115.434 114.554 0.045 0.000 2.894 245 T HA 0.331 4.679 4.350 -0.002 0.000 0.309 245 T C -0.721 174.002 174.700 0.038 0.000 1.208 245 T CA -0.386 61.741 62.100 0.044 0.000 1.016 245 T CB 1.238 70.135 68.868 0.049 0.000 1.192 245 T HN 0.774 nan 8.240 nan 0.000 0.491 246 D N 1.705 122.128 120.400 0.038 0.000 2.402 246 D HA 0.234 4.873 4.640 -0.002 0.000 0.216 246 D C 0.186 176.507 176.300 0.034 0.000 1.128 246 D CA -0.272 53.747 54.000 0.033 0.000 0.833 246 D CB 0.331 41.149 40.800 0.029 0.000 0.971 246 D HN 0.146 nan 8.370 nan 0.000 0.503 247 K N 0.523 120.947 120.400 0.041 0.000 2.123 247 K HA 0.433 4.752 4.320 -0.002 0.000 0.248 247 K C 0.407 177.032 176.600 0.042 0.000 0.969 247 K CA -0.592 55.721 56.287 0.043 0.000 0.882 247 K CB 1.668 34.201 32.500 0.055 0.000 1.080 247 K HN 0.179 nan 8.250 nan 0.000 0.441 248 S N 0.366 116.090 115.700 0.041 0.000 2.617 248 S HA 0.104 4.572 4.470 -0.002 0.000 0.269 248 S C 1.215 175.843 174.600 0.046 0.000 1.292 248 S CA -0.620 57.603 58.200 0.038 0.000 1.010 248 S CB 0.702 63.921 63.200 0.032 0.000 0.944 248 S HN 0.540 nan 8.310 nan 0.000 0.536 249 L N 1.538 122.784 121.223 0.039 0.000 2.083 249 L HA -0.023 4.316 4.340 -0.002 0.000 0.209 249 L C 2.844 179.754 176.870 0.066 0.000 1.083 249 L CA 2.250 57.116 54.840 0.043 0.000 0.752 249 L CB -1.209 40.865 42.059 0.024 0.000 0.899 249 L HN 0.935 nan 8.230 nan 0.000 0.433 250 E N -0.310 119.920 120.200 0.050 0.000 2.070 250 E HA -0.292 4.057 4.350 -0.002 0.000 0.197 250 E C 2.105 178.769 176.600 0.107 0.000 1.004 250 E CA 1.781 58.221 56.400 0.067 0.000 0.805 250 E CB -0.282 29.441 29.700 0.039 0.000 0.744 250 E HN 0.754 nan 8.360 nan 0.000 0.451 251 E N -0.637 119.613 120.200 0.083 0.000 2.072 251 E HA -0.072 4.277 4.350 -0.002 0.000 0.191 251 E C 2.324 178.991 176.600 0.112 0.000 0.985 251 E CA 1.236 57.684 56.400 0.079 0.000 0.801 251 E CB -0.221 29.512 29.700 0.056 0.000 0.750 251 E HN 0.440 nan 8.360 nan 0.000 0.452 252 I N 0.882 121.531 120.570 0.131 0.000 2.179 252 I HA -0.296 3.872 4.170 -0.002 0.000 0.242 252 I C 2.700 178.969 176.117 0.254 0.000 1.088 252 I CA 1.170 62.582 61.300 0.187 0.000 1.357 252 I CB -0.403 37.674 38.000 0.129 0.000 1.051 252 I HN 0.255 nan 8.210 nan 0.000 0.409 253 H N 1.249 120.376 119.070 0.095 0.000 2.319 253 H HA -0.176 4.378 4.556 -0.003 0.000 0.299 253 H C 2.082 177.503 175.328 0.156 0.000 1.092 253 H CA 1.674 57.785 56.048 0.105 0.000 1.302 253 H CB 0.210 30.005 29.762 0.054 0.000 1.373 253 H HN 0.281 nan 8.280 nan 0.000 0.497 254 E N 0.558 120.866 120.200 0.180 0.000 2.070 254 E HA -0.167 4.181 4.350 -0.002 0.000 0.197 254 E C 2.353 178.991 176.600 0.062 0.000 1.004 254 E CA 1.017 57.474 56.400 0.096 0.000 0.805 254 E CB -0.491 29.259 29.700 0.083 0.000 0.744 254 E HN 0.553 nan 8.360 nan 0.000 0.451 255 A N 0.233 123.102 122.820 0.081 0.000 1.972 255 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 255 A C 2.030 179.668 177.584 0.092 0.000 1.169 255 A CA 1.275 53.328 52.037 0.028 0.000 0.635 255 A CB -0.688 18.327 19.000 0.025 0.000 0.810 255 A HN 0.231 nan 8.150 nan 0.000 0.446 256 Y N -0.193 120.122 120.300 0.026 0.000 2.184 256 Y HA -0.046 4.502 4.550 -0.003 0.000 0.290 256 Y C 2.214 178.178 175.900 0.106 0.000 1.129 256 Y CA 1.400 59.547 58.100 0.079 0.000 1.144 256 Y CB -0.377 38.122 38.460 0.065 0.000 0.995 256 Y HN 0.177 nan 8.280 nan 0.000 0.513 257 L N -0.325 120.967 121.223 0.115 0.000 2.043 257 L HA -0.260 4.079 4.340 -0.002 0.000 0.212 257 L C 2.447 179.366 176.870 0.082 0.000 1.075 257 L CA 1.873 56.752 54.840 0.065 0.000 0.752 257 L CB -0.475 41.574 42.059 -0.017 0.000 0.891 257 L HN 0.181 nan 8.230 nan 0.000 0.432 258 E N 0.320 120.555 120.200 0.058 0.000 2.028 258 E HA -0.270 4.079 4.350 -0.002 0.000 0.191 258 E C 2.013 178.629 176.600 0.027 0.000 0.988 258 E CA 1.441 57.858 56.400 0.029 0.000 0.799 258 E CB -0.416 29.283 29.700 -0.003 0.000 0.755 258 E HN 0.334 nan 8.360 nan 0.000 0.447 259 F N -0.519 119.349 119.950 -0.138 0.000 2.216 259 F HA -0.134 4.391 4.527 -0.004 0.000 0.300 259 F C 1.018 176.589 175.800 -0.381 0.000 1.085 259 F CA 1.235 59.054 58.000 -0.301 0.000 1.326 259 F CB -0.002 38.691 39.000 -0.511 0.000 1.027 259 F HN 0.089 nan 8.300 nan 0.000 0.497 260 Y N 0.608 120.999 120.300 0.152 0.000 2.555 260 Y HA 0.157 4.705 4.550 -0.004 0.000 0.259 260 Y C 1.894 177.781 175.900 -0.022 0.000 1.179 260 Y CA -0.289 57.849 58.100 0.064 0.000 1.230 260 Y CB -0.754 37.771 38.460 0.109 0.000 1.146 260 Y HN 0.119 nan 8.280 nan 0.000 0.526 261 K N -0.672 119.770 120.400 0.071 0.000 2.209 261 K HA -0.093 4.225 4.320 -0.002 0.000 0.204 261 K C 0.414 177.013 176.600 -0.001 0.000 1.048 261 K CA 1.690 57.998 56.287 0.034 0.000 0.940 261 K CB -0.001 32.504 32.500 0.008 0.000 0.729 261 K HN 0.065 nan 8.250 nan 0.000 0.451 262 N N 0.978 119.660 118.700 -0.030 0.000 2.234 262 N HA 0.069 4.807 4.740 -0.002 0.000 0.227 262 N C -0.854 174.618 175.510 -0.064 0.000 1.151 262 N CA 0.106 53.123 53.050 -0.055 0.000 0.865 262 N CB 0.807 39.249 38.487 -0.074 0.000 1.066 262 N HN 0.209 nan 8.380 nan 0.000 0.515 263 E N 1.323 121.501 120.200 -0.036 0.000 2.073 263 E HA 0.204 4.552 4.350 -0.002 0.000 0.269 263 E C -1.526 174.972 176.600 -0.169 0.000 0.917 263 E CA -1.709 54.664 56.400 -0.045 0.000 0.757 263 E CB 2.007 31.780 29.700 0.121 0.000 1.111 263 E HN 0.084 nan 8.360 nan 0.000 0.410 264 P HA -0.061 nan 4.420 nan 0.000 0.223 264 P C 0.651 177.648 177.300 -0.504 0.000 1.151 264 P CA 0.878 63.718 63.100 -0.433 0.000 0.787 264 P CB 0.137 31.447 31.700 -0.650 0.000 0.788 265 F N -0.970 118.856 119.950 -0.207 0.000 2.695 265 F HA 0.149 4.675 4.527 -0.002 0.000 0.303 265 F C 0.911 176.429 175.800 -0.471 0.000 1.091 265 F CA -0.157 57.672 58.000 -0.285 0.000 1.300 265 F CB 0.001 38.812 39.000 -0.314 0.000 1.071 265 F HN -0.352 nan 8.300 nan 0.000 0.578 266 V N 1.219 120.802 119.914 -0.551 0.000 2.444 266 V HA 0.333 4.452 4.120 -0.002 0.000 0.294 266 V C -0.728 174.881 176.094 -0.808 0.000 1.022 266 V CA -0.793 61.118 62.300 -0.649 0.000 0.850 266 V CB 1.233 32.654 31.823 -0.671 0.000 0.992 266 V HN 0.090 nan 8.190 nan 0.000 0.426 267 H N 3.536 122.453 119.070 -0.255 0.000 2.708 267 H HA 0.432 4.986 4.556 -0.003 0.000 0.320 267 H C -0.717 174.615 175.328 0.007 0.000 0.991 267 H CA -0.525 55.437 56.048 -0.144 0.000 1.243 267 H CB 2.068 31.653 29.762 -0.295 0.000 1.446 267 H HN 0.387 nan 8.280 nan 0.000 0.502 268 V N 5.702 125.703 119.914 0.146 0.000 2.432 268 V HA 0.108 4.227 4.120 -0.002 0.000 0.271 268 V C 0.831 177.056 176.094 0.219 0.000 1.046 268 V CA -0.416 61.988 62.300 0.174 0.000 0.945 268 V CB 0.653 32.559 31.823 0.138 0.000 0.992 268 V HN 0.505 nan 8.190 nan 0.000 0.471 269 L N 7.185 128.571 121.223 0.272 0.000 2.439 269 L HA 0.377 4.716 4.340 -0.002 0.000 0.261 269 L C -1.728 175.321 176.870 0.298 0.000 1.153 269 L CA -1.573 53.426 54.840 0.265 0.000 0.808 269 L CB 0.357 42.576 42.059 0.267 0.000 1.126 269 L HN 0.435 nan 8.230 nan 0.000 0.460 273 I N 2.168 122.415 120.570 -0.538 0.000 2.354 273 I HA 0.542 4.711 4.170 -0.002 0.000 0.292 273 I C -0.821 175.053 176.117 -0.405 0.000 0.989 273 I CA -1.353 59.674 61.300 -0.455 0.000 1.188 273 I CB 0.709 38.649 38.000 -0.099 0.000 1.342 273 I HN -0.023 nan 8.210 nan 0.000 0.457 274 Y N 6.124 126.469 120.300 0.075 0.000 2.446 274 Y HA 0.541 5.092 4.550 0.001 0.000 0.338 274 Y C -1.989 173.855 175.900 -0.093 0.000 1.055 274 Y CA -3.293 54.812 58.100 0.009 0.000 1.101 274 Y CB 0.435 38.871 38.460 -0.041 0.000 1.221 274 Y HN 0.380 nan 8.280 nan 0.000 0.460 275 P HA 0.208 nan 4.420 nan 0.000 0.275 275 P C -0.800 176.122 177.300 -0.630 0.000 1.227 275 P CA -0.345 62.605 63.100 -0.250 0.000 0.781 275 P CB 1.142 32.895 31.700 0.089 0.000 0.906 276 S N 0.825 115.666 115.700 -1.431 0.000 2.508 276 S HA 0.211 4.680 4.470 -0.002 0.000 0.284 276 S C 1.648 175.946 174.600 -0.503 0.000 1.192 276 S CA -0.296 57.308 58.200 -0.992 0.000 1.070 276 S CB 0.844 63.253 63.200 -1.318 0.000 1.004 276 S HN 0.619 nan 8.310 nan 0.000 0.493 277 T N 1.051 115.496 114.554 -0.182 0.000 2.803 277 T HA -0.175 4.173 4.350 -0.002 0.000 0.269 277 T C 1.473 176.249 174.700 0.126 0.000 1.052 277 T CA 1.157 63.265 62.100 0.014 0.000 1.136 277 T CB -0.265 68.630 68.868 0.045 0.000 0.864 277 T HN 0.543 nan 8.240 nan 0.000 0.467 278 K N -0.723 119.753 120.400 0.127 0.000 2.365 278 K HA -0.027 4.291 4.320 -0.002 0.000 0.199 278 K C 1.635 178.540 176.600 0.508 0.000 1.045 278 K CA 0.509 57.001 56.287 0.341 0.000 0.962 278 K CB -0.170 32.507 32.500 0.296 0.000 0.759 278 K HN 0.412 nan 8.250 nan 0.000 0.469 279 W N 0.078 121.474 121.300 0.159 0.000 2.424 279 W HA -0.152 4.507 4.660 -0.002 0.000 0.264 279 W C 1.612 178.275 176.519 0.240 0.000 1.229 279 W CA 0.230 57.563 57.345 -0.020 0.000 1.208 279 W CB -1.037 28.121 29.460 -0.504 0.000 1.127 279 W HN 0.178 nan 8.180 nan 0.000 0.588 280 C N -2.331 117.300 119.300 0.551 0.000 2.696 280 C HA 0.101 4.560 4.460 -0.002 0.000 0.264 280 C C 0.990 176.217 174.990 0.395 0.000 1.288 280 C CA -0.848 58.471 59.018 0.502 0.000 1.717 280 C CB -1.969 26.000 27.740 0.383 0.000 1.893 280 C HN 0.045 nan 8.230 nan 0.000 0.577 281 Y N 2.041 122.510 120.300 0.282 0.000 2.802 281 Y HA 0.316 4.864 4.550 -0.003 0.000 0.333 281 Y C 1.427 177.452 175.900 0.208 0.000 1.244 281 Y CA 1.589 59.814 58.100 0.208 0.000 1.558 281 Y CB -0.060 38.513 38.460 0.189 0.000 1.233 281 Y HN 0.524 nan 8.280 nan 0.000 0.547 282 G N 3.460 112.297 108.800 0.061 0.000 2.155 282 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.257 282 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.257 282 G C 0.078 175.189 174.900 0.350 0.000 0.983 282 G CA 0.537 45.738 45.100 0.169 0.000 0.676 282 G HN 1.251 nan 8.290 nan 0.000 0.528 283 S N -1.772 114.101 115.700 0.290 0.000 2.671 283 S HA 0.667 5.135 4.470 -0.002 0.000 0.299 283 S C 0.294 174.907 174.600 0.022 0.000 1.116 283 S CA -0.001 58.346 58.200 0.244 0.000 0.912 283 S CB 1.875 65.275 63.200 0.332 0.000 1.130 283 S HN 0.178 nan 8.310 nan 0.000 0.501 284 N N 0.172 118.722 118.700 -0.249 0.000 2.314 284 N HA 0.178 4.917 4.740 -0.002 0.000 0.200 284 N C -0.488 174.768 175.510 -0.423 0.000 1.135 284 N CA -0.023 52.735 53.050 -0.487 0.000 0.835 284 N CB -0.186 37.692 38.487 -1.015 0.000 0.989 284 N HN 0.562 nan 8.380 nan 0.000 0.478 285 H N -0.787 118.294 119.070 0.019 0.000 2.481 285 H HA 0.352 4.907 4.556 -0.002 0.000 0.339 285 H C -0.448 174.869 175.328 -0.017 0.000 1.131 285 H CA -0.412 55.684 56.048 0.080 0.000 1.301 285 H CB 1.612 31.442 29.762 0.114 0.000 1.476 285 H HN -0.230 nan 8.280 nan 0.000 0.529 286 V N 3.794 123.694 119.914 -0.023 0.000 2.604 286 V HA 0.266 4.385 4.120 -0.002 0.000 0.305 286 V C -0.672 175.259 176.094 -0.271 0.000 1.043 286 V CA -0.697 61.556 62.300 -0.079 0.000 0.888 286 V CB 1.425 33.187 31.823 -0.101 0.000 0.995 286 V HN 0.471 nan 8.190 nan 0.000 0.429 287 F N 4.253 124.326 119.950 0.205 0.000 2.467 287 F HA 0.682 5.206 4.527 -0.004 0.000 0.336 287 F C -0.025 175.867 175.800 0.153 0.000 1.123 287 F CA -0.564 57.573 58.000 0.228 0.000 0.964 287 F CB 1.709 40.913 39.000 0.340 0.000 1.136 287 F HN 0.223 nan 8.300 nan 0.000 0.447 288 I N 2.580 123.316 120.570 0.277 0.000 2.406 288 I HA 0.674 4.843 4.170 -0.002 0.000 0.290 288 I C 0.278 176.520 176.117 0.208 0.000 0.999 288 I CA -0.378 61.036 61.300 0.191 0.000 1.124 288 I CB 1.719 39.799 38.000 0.134 0.000 1.289 288 I HN 0.708 nan 8.210 nan 0.000 0.441 294 E N 2.460 122.675 120.200 0.024 0.000 2.072 294 E HA -0.071 4.278 4.350 -0.002 0.000 0.190 294 E C 1.411 178.023 176.600 0.020 0.000 0.982 294 E CA 0.745 57.158 56.400 0.022 0.000 0.803 294 E CB 0.203 29.915 29.700 0.019 0.000 0.755 294 E HN 0.442 nan 8.360 nan 0.000 0.453 295 R N 0.478 120.989 120.500 0.018 0.000 2.105 295 R HA -0.094 4.244 4.340 -0.002 0.000 0.239 295 R C 2.333 178.644 176.300 0.017 0.000 1.135 295 R CA 1.908 58.018 56.100 0.016 0.000 0.967 295 R CB -0.432 29.876 30.300 0.013 0.000 0.861 295 R HN 0.220 nan 8.270 nan 0.000 0.442 296 T N -2.302 112.265 114.554 0.021 0.000 3.069 296 T HA 0.100 4.448 4.350 -0.002 0.000 0.252 296 T C 0.225 174.942 174.700 0.029 0.000 1.053 296 T CA -0.428 61.685 62.100 0.023 0.000 0.964 296 T CB 0.001 68.884 68.868 0.024 0.000 1.005 296 T HN 0.128 nan 8.240 nan 0.000 0.532 297 N N 1.802 120.519 118.700 0.030 0.000 2.705 297 N HA -0.118 4.621 4.740 -0.002 0.000 0.255 297 N C -0.997 174.539 175.510 0.042 0.000 1.008 297 N CA 1.048 54.118 53.050 0.033 0.000 0.742 297 N CB -1.689 36.816 38.487 0.030 0.000 0.906 297 N HN 0.522 nan 8.380 nan 0.000 0.541 298 T N 1.102 115.687 114.554 0.050 0.000 2.756 298 T HA 0.403 4.751 4.350 -0.002 0.000 0.290 298 T C 0.504 175.236 174.700 0.054 0.000 0.985 298 T CA -0.635 61.508 62.100 0.071 0.000 0.955 298 T CB 1.868 70.801 68.868 0.107 0.000 0.930 298 T HN 0.187 nan 8.240 nan 0.000 0.451 299 L N 5.299 126.545 121.223 0.039 0.000 2.331 299 L HA 0.529 4.867 4.340 -0.002 0.000 0.278 299 L C -0.778 176.055 176.870 -0.062 0.000 1.106 299 L CA -0.093 54.745 54.840 -0.002 0.000 0.824 299 L CB 0.133 42.195 42.059 0.005 0.000 1.142 299 L HN 0.582 nan 8.230 nan 0.000 0.443 300 I N 6.531 127.022 120.570 -0.131 0.000 2.355 300 I HA 0.332 4.501 4.170 -0.002 0.000 0.288 300 I C -0.288 175.695 176.117 -0.224 0.000 0.999 300 I CA -0.336 60.783 61.300 -0.301 0.000 1.163 300 I CB 1.060 38.854 38.000 -0.343 0.000 1.316 300 I HN 0.548 nan 8.210 nan 0.000 0.454 304 A N 2.965 125.885 122.820 0.167 0.000 2.330 304 A HA 0.899 5.218 4.320 -0.002 0.000 0.313 304 A C -0.163 177.534 177.584 0.188 0.000 1.124 304 A CA -0.880 51.259 52.037 0.171 0.000 0.774 304 A CB 0.483 19.596 19.000 0.188 0.000 1.198 304 A HN 1.752 nan 8.150 nan 0.000 0.465 305 I N -1.107 119.543 120.570 0.133 0.000 3.042 305 I HA 0.581 4.750 4.170 -0.002 0.000 0.310 305 I C -0.933 175.230 176.117 0.078 0.000 1.117 305 I CA -0.936 60.426 61.300 0.104 0.000 1.003 305 I CB 2.117 40.143 38.000 0.044 0.000 1.228 305 I HN 0.441 nan 8.210 nan 0.000 0.443 306 D N 3.529 123.963 120.400 0.056 0.000 2.338 306 D HA 0.043 4.682 4.640 -0.002 0.000 0.255 306 D C 1.015 177.287 176.300 -0.047 0.000 1.237 306 D CA -0.073 53.919 54.000 -0.013 0.000 0.883 306 D CB 0.738 41.520 40.800 -0.029 0.000 1.087 306 D HN 0.732 nan 8.370 nan 0.000 0.485 307 N N 4.314 122.977 118.700 -0.063 0.000 2.364 307 N HA -0.163 4.576 4.740 -0.002 0.000 0.183 307 N C 1.508 176.978 175.510 -0.067 0.000 1.022 307 N CA 0.601 53.607 53.050 -0.073 0.000 0.883 307 N CB 0.007 38.440 38.487 -0.090 0.000 0.965 307 N HN 0.479 nan 8.380 nan 0.000 0.438 308 L N -0.047 121.128 121.223 -0.080 0.000 2.463 308 L HA 0.132 4.471 4.340 -0.002 0.000 0.219 308 L C 1.735 178.564 176.870 -0.069 0.000 1.088 308 L CA -0.008 54.789 54.840 -0.071 0.000 0.849 308 L CB 0.318 42.316 42.059 -0.102 0.000 1.012 308 L HN -0.035 nan 8.230 nan 0.000 0.468 309 V N -0.864 119.007 119.914 -0.072 0.000 3.355 309 V HA -0.004 4.115 4.120 -0.002 0.000 0.210 309 V C 1.967 177.999 176.094 -0.103 0.000 1.157 309 V CA 0.529 62.790 62.300 -0.066 0.000 1.336 309 V CB -0.205 31.603 31.823 -0.024 0.000 1.317 309 V HN 0.109 nan 8.190 nan 0.000 0.503 310 K N 1.573 121.901 120.400 -0.121 0.000 2.211 310 K HA -0.034 4.284 4.320 -0.002 0.000 0.203 310 K C 1.780 178.315 176.600 -0.108 0.000 1.050 310 K CA 1.633 57.826 56.287 -0.157 0.000 0.945 310 K CB -0.911 31.492 32.500 -0.161 0.000 0.732 310 K HN 0.471 nan 8.250 nan 0.000 0.451 311 G N -1.393 107.359 108.800 -0.080 0.000 2.572 311 G HA2 0.145 4.103 3.960 -0.002 0.000 0.216 311 G HA3 0.145 4.103 3.960 -0.002 0.000 0.216 311 G C 0.843 175.703 174.900 -0.065 0.000 1.133 311 G CA 0.766 45.824 45.100 -0.070 0.000 0.791 311 G HN 0.475 nan 8.290 nan 0.000 0.538 312 A N -0.581 122.201 122.820 -0.064 0.000 1.681 312 A HA 0.493 4.812 4.320 -0.002 0.000 0.160 312 A C 2.056 179.608 177.584 -0.053 0.000 1.621 312 A CA 1.054 53.065 52.037 -0.044 0.000 1.937 312 A CB -0.700 18.288 19.000 -0.021 0.000 1.902 312 A HN 0.049 nan 8.150 nan 0.000 1.132 313 S N 0.654 116.317 115.700 -0.062 0.000 2.402 313 S HA 0.017 4.486 4.470 -0.002 0.000 0.229 313 S C 1.845 176.386 174.600 -0.098 0.000 1.021 313 S CA 1.420 59.564 58.200 -0.093 0.000 0.974 313 S CB -0.391 62.741 63.200 -0.114 0.000 0.800 313 S HN 0.873 nan 8.310 nan 0.000 0.484 314 G N 0.923 109.668 108.800 -0.091 0.000 2.394 314 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.215 314 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.215 314 G C 1.265 176.072 174.900 -0.156 0.000 1.165 314 G CA 0.696 45.726 45.100 -0.117 0.000 0.784 314 G HN 0.499 nan 8.290 nan 0.000 0.535 315 Q N 0.231 119.940 119.800 -0.152 0.000 2.124 315 Q HA 0.005 4.344 4.340 -0.002 0.000 0.202 315 Q C 2.728 178.703 176.000 -0.042 0.000 0.977 315 Q CA 1.722 57.445 55.803 -0.133 0.000 0.850 315 Q CB -0.333 28.331 28.738 -0.123 0.000 0.901 315 Q HN 0.396 nan 8.270 nan 0.000 0.429 316 A N -0.374 122.450 122.820 0.006 0.000 1.883 316 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 316 A C 2.212 179.946 177.584 0.249 0.000 1.186 316 A CA 1.695 53.820 52.037 0.147 0.000 0.624 316 A CB -0.830 18.284 19.000 0.190 0.000 0.822 316 A HN 0.312 nan 8.150 nan 0.000 0.444 317 V N -0.157 119.839 119.914 0.137 0.000 2.427 317 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 317 V C 2.662 178.854 176.094 0.162 0.000 1.051 317 V CA 2.166 64.576 62.300 0.183 0.000 1.048 317 V CB -0.775 31.117 31.823 0.114 0.000 0.666 317 V HN 0.732 nan 8.190 nan 0.000 0.456 318 Q N 0.097 119.937 119.800 0.066 0.000 2.096 318 Q HA -0.167 4.171 4.340 -0.002 0.000 0.204 318 Q C 1.149 177.207 176.000 0.097 0.000 0.982 318 Q CA 1.248 57.087 55.803 0.061 0.000 0.850 318 Q CB 0.045 28.751 28.738 -0.054 0.000 0.901 318 Q HN 0.634 nan 8.270 nan 0.000 0.422 325 G N 1.837 110.709 108.800 0.119 0.000 2.198 325 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.260 325 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.260 325 G C 0.023 174.985 174.900 0.104 0.000 1.025 325 G CA 0.481 45.631 45.100 0.083 0.000 0.769 325 G HN 0.331 nan 8.290 nan 0.000 0.507 326 L N 0.151 121.458 121.223 0.139 0.000 2.375 326 L HA 0.402 4.740 4.340 -0.002 0.000 0.268 326 L C 0.354 177.286 176.870 0.102 0.000 1.058 326 L CA -1.254 53.663 54.840 0.130 0.000 0.803 326 L CB 0.569 42.735 42.059 0.178 0.000 1.212 326 L HN 0.022 nan 8.230 nan 0.000 0.451 327 D N 1.281 121.728 120.400 0.078 0.000 2.525 327 D HA -0.086 4.553 4.640 -0.002 0.000 0.235 327 D C 0.754 177.102 176.300 0.081 0.000 1.137 327 D CA 0.399 54.432 54.000 0.055 0.000 0.868 327 D CB 1.060 41.877 40.800 0.030 0.000 1.180 327 D HN 0.581 nan 8.370 nan 0.000 0.465 328 E N 0.398 120.643 120.200 0.076 0.000 2.204 328 E HA -0.143 4.205 4.350 -0.002 0.000 0.194 328 E C 1.480 178.196 176.600 0.194 0.000 0.989 328 E CA 0.930 57.408 56.400 0.130 0.000 0.824 328 E CB 0.262 30.035 29.700 0.121 0.000 0.756 328 E HN 0.566 nan 8.360 nan 0.000 0.477 329 T N -1.215 113.409 114.554 0.116 0.000 3.129 329 T HA 0.086 4.434 4.350 -0.002 0.000 0.251 329 T C 0.773 175.526 174.700 0.089 0.000 1.117 329 T CA -0.265 61.921 62.100 0.143 0.000 1.034 329 T CB 0.165 69.010 68.868 -0.038 0.000 0.968 329 T HN -0.195 nan 8.240 nan 0.000 0.526 330 K N 1.856 122.283 120.400 0.044 0.000 2.472 330 K HA 0.268 4.587 4.320 -0.002 0.000 0.280 330 K C 1.517 177.959 176.600 -0.263 0.000 1.028 330 K CA 0.986 57.212 56.287 -0.103 0.000 1.045 330 K CB 0.245 32.694 32.500 -0.086 0.000 0.902 330 K HN 0.512 nan 8.250 nan 0.000 0.478 331 G N 2.657 111.271 108.800 -0.309 0.000 2.168 331 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.263 331 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.263 331 G C 0.434 175.453 174.900 0.199 0.000 0.977 331 G CA 0.447 45.458 45.100 -0.148 0.000 0.659 331 G HN 0.558 nan 8.290 nan 0.000 0.533 332 L N -0.757 120.543 121.223 0.128 0.000 3.229 332 L HA 0.347 4.686 4.340 -0.002 0.000 0.286 332 L C 1.537 178.293 176.870 -0.190 0.000 1.239 332 L CA -0.046 54.779 54.840 -0.024 0.000 1.035 332 L CB 0.613 42.675 42.059 0.005 0.000 1.408 332 L HN 0.158 nan 8.230 nan 0.000 0.593 333 E N 0.712 120.914 120.200 0.004 0.000 2.481 333 E HA -0.004 4.344 4.350 -0.002 0.000 0.195 333 E C 0.271 176.902 176.600 0.052 0.000 1.047 333 E CA 0.219 56.640 56.400 0.036 0.000 0.867 333 E CB 0.149 29.895 29.700 0.077 0.000 0.858 333 E HN 0.393 nan 8.360 nan 0.000 0.513 334 F N 0.835 120.884 119.950 0.165 0.000 2.410 334 F HA 0.321 4.847 4.527 -0.002 0.000 0.334 334 F C 0.756 176.688 175.800 0.220 0.000 1.134 334 F CA -1.201 56.887 58.000 0.147 0.000 1.227 334 F CB 0.116 39.179 39.000 0.106 0.000 1.194 334 F HN -0.298 nan 8.300 nan 0.000 0.571 335 T N -0.953 113.775 114.554 0.291 0.000 2.912 335 T HA 0.580 4.928 4.350 -0.002 0.000 0.280 335 T C -2.660 172.220 174.700 0.300 0.000 0.989 335 T CA -2.126 60.093 62.100 0.197 0.000 0.995 335 T CB 1.028 69.939 68.868 0.071 0.000 1.077 335 T HN 0.451 nan 8.240 nan 0.000 0.531 336 P HA 0.249 nan 4.420 nan 0.000 0.267 336 P C -0.576 176.900 177.300 0.293 0.000 1.200 336 P CA -0.223 63.075 63.100 0.329 0.000 0.772 336 P CB 0.186 32.083 31.700 0.329 0.000 0.855 337 I N 3.017 123.783 120.570 0.327 0.000 2.325 337 I HA 0.264 4.432 4.170 -0.002 0.000 0.291 337 I C -0.263 175.971 176.117 0.196 0.000 1.019 337 I CA -0.222 61.208 61.300 0.217 0.000 1.302 337 I CB 0.082 38.192 38.000 0.184 0.000 1.401 337 I HN 0.349 nan 8.210 nan 0.000 0.485 338 Y N 8.212 128.520 120.300 0.013 0.000 2.470 338 Y HA 0.548 5.098 4.550 -0.001 0.000 0.341 338 Y C -2.148 173.736 175.900 -0.027 0.000 1.021 338 Y CA -1.433 56.664 58.100 -0.005 0.000 1.025 338 Y CB 1.385 39.866 38.460 0.035 0.000 1.266 338 Y HN 0.476 nan 8.280 nan 0.000 0.448 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 62.529 63.100 -0.952 0.000 0.800 339 P CB 0.000 31.272 31.700 -0.713 0.000 0.726