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 3cea_1_A DATA FIRST_RESID 4 DATA SEQUENCE TRKPLRAAII GLGRLGERHA RHLVNKIQGV KLVAACALDS NQLEWAKNEL DATA SEQUENCE GVETTYTNYK DXIDTENIDA IFIVAPTPFH PEXTIYAXNA GLNVFCEKPL DATA SEQUENCE GLDFNEVDEX AKVIKSHPNQ IFQSGFXRRY DDSYRYAKKI VDNGDIGKII DATA SEQUENCE YXRGYGIDPI SGXESFTKFA TEADSGGIFV DXNIHDIDLI RWFTGQDPVQ DATA SEQUENCE AYGLTSNIAA PQLADIGEFE TGVAQLKXSD GVIATLIGGR HAAHGNQVEL DATA SEQUENCE EVXGSNGWVR IGEHPDLNRV TVFNDQGVVR PSLQSFGERF DTAFTDEVQD DATA SEQUENCE FVNNVIVGKQ PEVTVDDGIK ALKIAKACQQ SANIGKLVDI QL 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.701 174.700 0.002 0.000 1.109 4 T CA 0.000 62.102 62.100 0.003 0.000 1.349 4 T CB 0.000 68.870 68.868 0.003 0.000 0.612 5 R N 1.653 122.154 120.500 0.002 0.000 2.670 5 R HA 0.548 4.888 4.340 0.000 0.000 0.289 5 R C -1.041 175.261 176.300 0.002 0.000 0.965 5 R CA -0.618 55.483 56.100 0.002 0.000 0.899 5 R CB 1.536 31.837 30.300 0.001 0.000 1.173 5 R HN 0.326 nan 8.270 nan 0.000 0.456 6 K N 4.301 124.703 120.400 0.002 0.000 2.491 6 K HA 0.029 4.349 4.320 0.000 0.000 0.279 6 K C -1.907 174.696 176.600 0.005 0.000 1.026 6 K CA -0.636 55.654 56.287 0.004 0.000 1.070 6 K CB 0.274 32.776 32.500 0.004 0.000 0.887 6 K HN 0.422 nan 8.250 nan 0.000 0.481 7 P HA 0.059 nan 4.420 nan 0.000 0.274 7 P C -0.341 176.969 177.300 0.016 0.000 1.231 7 P CA -0.253 62.855 63.100 0.012 0.000 0.790 7 P CB 0.602 32.310 31.700 0.014 0.000 0.951 8 L N 2.401 123.637 121.223 0.021 0.000 2.453 8 L HA 0.177 4.517 4.340 0.000 0.000 0.272 8 L C 1.341 178.242 176.870 0.051 0.000 1.182 8 L CA -0.014 54.843 54.840 0.028 0.000 0.858 8 L CB -0.043 42.031 42.059 0.026 0.000 1.120 8 L HN 0.256 nan 8.230 nan 0.000 0.474 9 R N 2.882 123.412 120.500 0.050 0.000 2.202 9 R HA 0.616 4.956 4.340 0.000 0.000 0.334 9 R C -0.448 175.907 176.300 0.092 0.000 1.036 9 R CA -0.334 55.803 56.100 0.061 0.000 0.878 9 R CB 1.264 31.591 30.300 0.046 0.000 1.067 9 R HN 0.714 nan 8.270 nan 0.000 0.457 10 A N 2.009 124.905 122.820 0.127 0.000 2.384 10 A HA 0.882 5.202 4.320 0.000 0.000 0.312 10 A C -1.076 176.614 177.584 0.177 0.000 1.113 10 A CA -0.616 51.542 52.037 0.201 0.000 0.779 10 A CB 1.865 21.086 19.000 0.370 0.000 1.307 10 A HN 0.718 nan 8.150 nan 0.000 0.436 11 A N 0.358 123.304 122.820 0.209 0.000 2.479 11 A HA 0.840 5.160 4.320 0.000 0.000 0.296 11 A C -1.057 176.670 177.584 0.238 0.000 1.121 11 A CA -0.472 51.670 52.037 0.175 0.000 0.743 11 A CB 1.109 20.180 19.000 0.119 0.000 1.323 11 A HN 1.400 nan 8.150 nan 0.000 0.415 12 I N 0.858 121.532 120.570 0.172 0.000 2.533 12 I HA 0.564 4.734 4.170 0.000 0.000 0.290 12 I C -1.515 174.678 176.117 0.128 0.000 1.056 12 I CA -0.994 60.407 61.300 0.168 0.000 1.057 12 I CB 1.408 39.470 38.000 0.103 0.000 1.240 12 I HN 0.574 nan 8.210 nan 0.000 0.423 13 I N 7.236 127.872 120.570 0.110 0.000 2.336 13 I HA 0.667 4.837 4.170 0.000 0.000 0.292 13 I C 0.387 176.549 176.117 0.075 0.000 0.991 13 I CA -0.451 60.892 61.300 0.072 0.000 1.227 13 I CB 1.322 39.329 38.000 0.011 0.000 1.366 13 I HN 0.812 nan 8.210 nan 0.000 0.466 14 G N 5.786 114.628 108.800 0.071 0.000 3.190 14 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 14 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 14 G C -0.700 174.257 174.900 0.096 0.000 1.033 14 G CA -0.898 44.248 45.100 0.077 0.000 0.797 14 G HN 0.633 nan 8.290 nan 0.000 0.567 15 L N 2.656 123.930 121.223 0.085 0.000 3.347 15 L HA 0.420 4.760 4.340 0.000 0.000 0.306 15 L C 1.665 178.537 176.870 0.004 0.000 1.301 15 L CA 0.081 54.975 54.840 0.091 0.000 0.985 15 L CB 0.221 42.385 42.059 0.175 0.000 1.400 15 L HN 0.849 nan 8.230 nan 0.000 0.601 16 G N 0.083 108.891 108.800 0.013 0.000 2.735 16 G HA2 0.087 4.047 3.960 0.000 0.000 0.192 16 G HA3 0.087 4.047 3.960 0.000 0.000 0.192 16 G C 0.908 175.778 174.900 -0.051 0.000 1.547 16 G CA -0.196 44.897 45.100 -0.012 0.000 1.080 16 G HN 0.172 nan 8.290 nan 0.000 0.569 17 R N -1.286 119.203 120.500 -0.017 0.000 2.103 17 R HA -0.084 4.256 4.340 0.000 0.000 0.242 17 R C 2.349 178.626 176.300 -0.038 0.000 1.142 17 R CA 1.446 57.537 56.100 -0.014 0.000 0.960 17 R CB -0.396 29.949 30.300 0.076 0.000 0.858 17 R HN 0.294 nan 8.270 nan 0.000 0.439 18 L N -0.844 120.375 121.223 -0.006 0.000 2.388 18 L HA 0.284 4.624 4.340 0.000 0.000 0.209 18 L C 2.007 178.770 176.870 -0.178 0.000 1.061 18 L CA 1.359 56.118 54.840 -0.134 0.000 0.834 18 L CB -0.553 41.475 42.059 -0.051 0.000 1.029 18 L HN 0.131 nan 8.230 nan 0.000 0.473 19 G N 0.295 109.084 108.800 -0.017 0.000 2.476 19 G HA2 -0.355 3.605 3.960 0.000 0.000 0.218 19 G HA3 -0.355 3.605 3.960 0.000 0.000 0.218 19 G C 1.305 176.222 174.900 0.029 0.000 1.164 19 G CA 1.074 46.206 45.100 0.053 0.000 0.768 19 G HN 0.667 nan 8.290 nan 0.000 0.560 20 E N 0.057 120.240 120.200 -0.029 0.000 2.153 20 E HA -0.125 4.225 4.350 0.000 0.000 0.194 20 E C 2.384 178.977 176.600 -0.012 0.000 0.988 20 E CA 0.906 57.319 56.400 0.021 0.000 0.811 20 E CB -0.298 29.211 29.700 -0.317 0.000 0.746 20 E HN 0.480 nan 8.360 nan 0.000 0.466 21 R N -0.108 120.255 120.500 -0.228 0.000 2.062 21 R HA -0.119 4.221 4.340 0.000 0.000 0.229 21 R C 2.391 178.364 176.300 -0.545 0.000 1.128 21 R CA 1.370 57.206 56.100 -0.441 0.000 0.960 21 R CB -0.193 29.779 30.300 -0.548 0.000 0.855 21 R HN 0.289 nan 8.270 nan 0.000 0.432 22 H N 0.135 118.997 119.070 -0.348 0.000 2.352 22 H HA -0.095 4.461 4.556 0.000 0.000 0.299 22 H C 1.897 177.062 175.328 -0.271 0.000 1.097 22 H CA 1.727 57.599 56.048 -0.292 0.000 1.311 22 H CB -0.358 29.252 29.762 -0.254 0.000 1.377 22 H HN 0.387 nan 8.280 nan 0.000 0.504 23 A N 1.067 123.861 122.820 -0.044 0.000 1.902 23 A HA -0.168 4.152 4.320 0.000 0.000 0.217 23 A C 2.557 180.090 177.584 -0.086 0.000 1.181 23 A CA 1.325 53.326 52.037 -0.059 0.000 0.623 23 A CB -0.355 18.671 19.000 0.043 0.000 0.818 23 A HN 0.316 nan 8.150 nan 0.000 0.443 24 R N -1.194 119.262 120.500 -0.073 0.000 2.073 24 R HA -0.148 4.192 4.340 0.000 0.000 0.234 24 R C 2.095 178.375 176.300 -0.034 0.000 1.134 24 R CA 1.854 57.909 56.100 -0.074 0.000 0.952 24 R CB -0.575 29.681 30.300 -0.073 0.000 0.850 24 R HN 0.789 nan 8.270 nan 0.000 0.433 25 H N -0.329 118.718 119.070 -0.039 0.000 2.387 25 H HA -0.106 4.450 4.556 0.000 0.000 0.299 25 H C 1.856 177.133 175.328 -0.085 0.000 1.090 25 H CA 0.627 56.647 56.048 -0.047 0.000 1.332 25 H CB 0.157 29.902 29.762 -0.029 0.000 1.386 25 H HN 0.019 nan 8.280 nan 0.000 0.516 26 L N 0.408 121.616 121.223 -0.025 0.000 2.201 26 L HA -0.116 4.224 4.340 0.000 0.000 0.212 26 L C 2.029 178.858 176.870 -0.069 0.000 1.105 26 L CA 1.089 55.856 54.840 -0.121 0.000 0.775 26 L CB -0.169 41.733 42.059 -0.262 0.000 0.913 26 L HN 0.151 nan 8.230 nan 0.000 0.440 27 V N -1.022 118.857 119.914 -0.058 0.000 2.575 27 V HA -0.034 4.086 4.120 0.000 0.000 0.242 27 V C 1.927 178.004 176.094 -0.027 0.000 1.045 27 V CA 1.043 63.310 62.300 -0.054 0.000 1.065 27 V CB -0.301 31.468 31.823 -0.090 0.000 0.717 27 V HN 0.411 nan 8.190 nan 0.000 0.467 28 N N -0.108 118.590 118.700 -0.004 0.000 2.432 28 N HA 0.064 4.804 4.740 0.000 0.000 0.174 28 N C 1.649 177.173 175.510 0.022 0.000 1.037 28 N CA 0.764 53.822 53.050 0.013 0.000 0.892 28 N CB 0.332 38.837 38.487 0.029 0.000 1.049 28 N HN 0.460 nan 8.380 nan 0.000 0.442 29 K N -0.135 120.286 120.400 0.035 0.000 2.325 29 K HA 0.265 4.585 4.320 0.000 0.000 0.203 29 K C 0.260 176.859 176.600 -0.002 0.000 1.128 29 K CA -0.080 56.216 56.287 0.014 0.000 0.931 29 K CB 0.924 33.421 32.500 -0.004 0.000 1.125 29 K HN -0.065 nan 8.250 nan 0.000 0.487 30 I N 3.419 123.988 120.570 -0.002 0.000 2.618 30 I HA -0.002 4.168 4.170 0.000 0.000 0.284 30 I C 0.320 176.438 176.117 0.002 0.000 1.146 30 I CA 0.657 61.953 61.300 -0.007 0.000 1.425 30 I CB 0.147 38.135 38.000 -0.020 0.000 1.383 30 I HN 0.224 nan 8.210 nan 0.000 0.562 31 Q N 3.188 122.993 119.800 0.008 0.000 2.235 31 Q HA 0.478 4.818 4.340 0.000 0.000 0.256 31 Q C 0.822 176.831 176.000 0.015 0.000 0.951 31 Q CA -0.244 55.565 55.803 0.010 0.000 0.890 31 Q CB 1.800 30.544 28.738 0.010 0.000 1.279 31 Q HN 0.959 nan 8.270 nan 0.000 0.444 32 G N 0.339 109.147 108.800 0.013 0.000 2.143 32 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 32 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 32 G C -0.379 174.534 174.900 0.022 0.000 0.991 32 G CA 0.312 45.419 45.100 0.013 0.000 0.689 32 G HN 0.457 nan 8.290 nan 0.000 0.522 33 V N -1.032 118.899 119.914 0.029 0.000 3.007 33 V HA 0.864 4.984 4.120 0.000 0.000 0.311 33 V C -0.882 175.232 176.094 0.032 0.000 1.120 33 V CA -0.215 62.114 62.300 0.048 0.000 0.980 33 V CB 2.381 34.254 31.823 0.083 0.000 1.033 33 V HN 0.626 nan 8.190 nan 0.000 0.429 34 K N 4.977 125.403 120.400 0.042 0.000 2.578 34 K HA 0.575 4.895 4.320 0.000 0.000 0.250 34 K C -1.305 175.318 176.600 0.039 0.000 0.955 34 K CA -0.541 55.761 56.287 0.026 0.000 0.825 34 K CB 1.399 33.911 32.500 0.021 0.000 1.151 34 K HN 0.800 nan 8.250 nan 0.000 0.432 35 L N 5.735 126.967 121.223 0.015 0.000 2.325 35 L HA 0.316 4.656 4.340 0.000 0.000 0.284 35 L C 0.776 177.658 176.870 0.021 0.000 1.089 35 L CA 0.604 55.456 54.840 0.021 0.000 0.836 35 L CB 0.814 42.857 42.059 -0.026 0.000 1.184 35 L HN 0.626 nan 8.230 nan 0.000 0.444 36 V N 4.523 124.467 119.914 0.050 0.000 2.795 36 V HA 0.449 4.569 4.120 0.000 0.000 0.243 36 V C 0.812 176.948 176.094 0.070 0.000 1.069 36 V CA 0.816 63.146 62.300 0.051 0.000 1.089 36 V CB -0.163 31.697 31.823 0.061 0.000 0.756 36 V HN 0.835 nan 8.190 nan 0.000 0.471 37 A N -0.514 122.365 122.820 0.099 0.000 2.515 37 A HA 0.933 5.253 4.320 0.000 0.000 0.296 37 A C -0.873 176.795 177.584 0.140 0.000 1.094 37 A CA 0.015 52.142 52.037 0.150 0.000 0.718 37 A CB 1.828 20.971 19.000 0.240 0.000 1.307 37 A HN 0.561 nan 8.150 nan 0.000 0.408 38 A N -0.334 122.584 122.820 0.164 0.000 2.449 38 A HA 0.691 5.011 4.320 0.000 0.000 0.302 38 A C -0.933 176.764 177.584 0.188 0.000 1.048 38 A CA -0.336 51.787 52.037 0.144 0.000 0.708 38 A CB 1.174 20.232 19.000 0.097 0.000 1.274 38 A HN 1.999 nan 8.150 nan 0.000 0.410 39 C N 2.073 121.469 119.300 0.159 0.000 2.396 39 C HA 0.922 5.382 4.460 0.000 0.000 0.321 39 C C 0.115 175.168 174.990 0.105 0.000 1.233 39 C CA 0.617 59.731 59.018 0.159 0.000 1.440 39 C CB -0.111 27.726 27.740 0.161 0.000 2.110 39 C HN 1.666 nan 8.230 nan 0.000 0.473 40 A N 4.988 127.862 122.820 0.089 0.000 2.609 40 A HA 0.687 5.008 4.320 0.000 0.000 0.291 40 A C -0.201 177.402 177.584 0.032 0.000 1.096 40 A CA -0.484 51.584 52.037 0.052 0.000 0.684 40 A CB 0.787 19.826 19.000 0.065 0.000 1.282 40 A HN 0.838 nan 8.150 nan 0.000 0.412 41 L N 0.017 121.241 121.223 0.002 0.000 2.529 41 L HA 0.139 4.479 4.340 0.000 0.000 0.223 41 L C 0.271 177.143 176.870 0.004 0.000 1.113 41 L CA 0.356 55.193 54.840 -0.006 0.000 0.861 41 L CB 0.142 42.180 42.059 -0.035 0.000 1.012 41 L HN 0.668 nan 8.230 nan 0.000 0.461 42 D N -0.378 120.030 120.400 0.013 0.000 2.280 42 D HA 0.104 4.744 4.640 0.000 0.000 0.243 42 D C 0.789 177.105 176.300 0.027 0.000 1.129 42 D CA 0.084 54.092 54.000 0.014 0.000 0.848 42 D CB 1.920 42.725 40.800 0.009 0.000 1.107 42 D HN -0.112 nan 8.370 nan 0.000 0.471 43 S N 3.372 119.084 115.700 0.020 0.000 2.368 43 S HA -0.130 4.340 4.470 0.000 0.000 0.224 43 S C 1.543 176.167 174.600 0.040 0.000 1.029 43 S CA 0.600 58.815 58.200 0.025 0.000 0.988 43 S CB 0.001 63.209 63.200 0.014 0.000 0.838 43 S HN 0.569 nan 8.310 nan 0.000 0.462 44 N N 1.587 120.308 118.700 0.035 0.000 2.244 44 N HA -0.062 4.678 4.740 0.000 0.000 0.183 44 N C 1.752 177.320 175.510 0.096 0.000 1.016 44 N CA 0.822 53.902 53.050 0.049 0.000 0.866 44 N CB -0.311 38.187 38.487 0.018 0.000 0.980 44 N HN 0.548 nan 8.380 nan 0.000 0.430 45 Q N 0.299 120.150 119.800 0.083 0.000 2.119 45 Q HA 0.048 4.388 4.340 0.000 0.000 0.201 45 Q C 2.095 178.251 176.000 0.259 0.000 0.972 45 Q CA 0.730 56.624 55.803 0.152 0.000 0.847 45 Q CB -0.007 28.778 28.738 0.078 0.000 0.903 45 Q HN 0.347 nan 8.270 nan 0.000 0.433 46 L N 0.377 121.690 121.223 0.151 0.000 2.109 46 L HA -0.154 4.186 4.340 0.000 0.000 0.207 46 L C 2.111 179.036 176.870 0.090 0.000 1.086 46 L CA 1.035 55.943 54.840 0.113 0.000 0.760 46 L CB -0.268 41.829 42.059 0.064 0.000 0.910 46 L HN 0.217 nan 8.230 nan 0.000 0.437 47 E N -0.634 119.623 120.200 0.096 0.000 2.110 47 E HA -0.278 4.072 4.350 0.000 0.000 0.193 47 E C 1.888 178.551 176.600 0.105 0.000 0.988 47 E CA 1.498 57.943 56.400 0.074 0.000 0.804 47 E CB -0.217 29.524 29.700 0.068 0.000 0.745 47 E HN 0.524 nan 8.360 nan 0.000 0.458 48 W N 1.599 122.888 121.300 -0.019 0.000 2.358 48 W HA -0.191 4.469 4.660 0.000 0.000 0.303 48 W C 2.262 178.768 176.519 -0.022 0.000 1.208 48 W CA 1.988 59.320 57.345 -0.021 0.000 1.274 48 W CB -0.329 29.117 29.460 -0.024 0.000 1.138 48 W HN 0.006 nan 8.180 nan 0.000 0.515 49 A N 0.595 123.333 122.820 -0.137 0.000 1.902 49 A HA -0.190 4.130 4.320 0.000 0.000 0.217 49 A C 2.019 179.436 177.584 -0.278 0.000 1.181 49 A CA 1.990 53.814 52.037 -0.356 0.000 0.623 49 A CB -0.665 18.281 19.000 -0.091 0.000 0.818 49 A HN 0.382 nan 8.150 nan 0.000 0.443 50 K N -0.529 119.785 120.400 -0.144 0.000 2.007 50 K HA -0.074 4.246 4.320 0.000 0.000 0.206 50 K C 1.696 178.219 176.600 -0.129 0.000 1.047 50 K CA 1.376 57.595 56.287 -0.112 0.000 0.937 50 K CB -0.209 32.254 32.500 -0.062 0.000 0.718 50 K HN 0.411 nan 8.250 nan 0.000 0.438 51 N N 0.447 119.077 118.700 -0.117 0.000 2.250 51 N HA -0.122 4.618 4.740 0.000 0.000 0.181 51 N C 2.041 177.470 175.510 -0.135 0.000 1.017 51 N CA 1.573 54.568 53.050 -0.092 0.000 0.866 51 N CB -0.055 38.411 38.487 -0.035 0.000 0.985 51 N HN 0.384 nan 8.380 nan 0.000 0.429 52 E N 0.933 120.984 120.200 -0.250 0.000 2.166 52 E HA 0.183 4.533 4.350 0.000 0.000 0.192 52 E C 2.087 178.484 176.600 -0.338 0.000 0.967 52 E CA 0.230 56.457 56.400 -0.287 0.000 0.840 52 E CB -0.419 29.059 29.700 -0.370 0.000 0.795 52 E HN 0.197 nan 8.360 nan 0.000 0.470 53 L N -1.300 119.642 121.223 -0.469 0.000 2.463 53 L HA 0.367 4.707 4.340 0.000 0.000 0.219 53 L C 1.934 178.667 176.870 -0.228 0.000 1.088 53 L CA 0.550 55.162 54.840 -0.380 0.000 0.849 53 L CB 0.705 42.450 42.059 -0.524 0.000 1.012 53 L HN 0.549 nan 8.230 nan 0.000 0.468 54 G N 0.632 109.314 108.800 -0.196 0.000 2.137 54 G HA2 -0.235 3.725 3.960 0.000 0.000 0.237 54 G HA3 -0.235 3.725 3.960 0.000 0.000 0.237 54 G C 0.196 175.035 174.900 -0.102 0.000 1.002 54 G CA 0.003 45.029 45.100 -0.124 0.000 0.702 54 G HN 0.071 nan 8.290 nan 0.000 0.515 55 V N 0.729 120.570 119.914 -0.122 0.000 2.529 55 V HA 0.185 4.305 4.120 0.000 0.000 0.292 55 V C 1.719 177.783 176.094 -0.050 0.000 1.028 55 V CA 0.808 63.061 62.300 -0.078 0.000 1.074 55 V CB 1.015 32.789 31.823 -0.082 0.000 0.958 55 V HN 0.464 nan 8.190 nan 0.000 0.481 56 E N 2.475 122.661 120.200 -0.024 0.000 2.007 56 E HA -0.096 4.254 4.350 0.000 0.000 0.194 56 E C 0.848 177.435 176.600 -0.021 0.000 0.999 56 E CA 1.635 58.025 56.400 -0.016 0.000 0.811 56 E CB -0.037 29.665 29.700 0.003 0.000 0.762 56 E HN 0.943 nan 8.360 nan 0.000 0.450 57 T N 0.356 114.912 114.554 0.003 0.000 2.912 57 T HA 0.595 4.945 4.350 0.000 0.000 0.288 57 T C -0.138 174.544 174.700 -0.031 0.000 1.030 57 T CA -0.521 61.556 62.100 -0.038 0.000 1.020 57 T CB 1.815 70.691 68.868 0.014 0.000 1.056 57 T HN 0.389 nan 8.240 nan 0.000 0.480 58 T N -0.281 114.165 114.554 -0.180 0.000 2.900 58 T HA 0.753 5.103 4.350 0.000 0.000 0.295 58 T C -1.584 172.928 174.700 -0.313 0.000 1.044 58 T CA -0.787 61.254 62.100 -0.099 0.000 0.995 58 T CB 1.130 69.968 68.868 -0.049 0.000 1.072 58 T HN 0.554 nan 8.240 nan 0.000 0.473 59 Y N -0.231 120.085 120.300 0.026 0.000 2.581 59 Y HA 0.539 5.089 4.550 0.000 0.000 0.345 59 Y C 1.509 177.422 175.900 0.022 0.000 1.036 59 Y CA -0.881 57.233 58.100 0.022 0.000 1.042 59 Y CB 2.576 41.053 38.460 0.029 0.000 1.289 59 Y HN 0.891 nan 8.280 nan 0.000 0.471 60 T N -3.431 111.226 114.554 0.172 0.000 2.990 60 T HA 0.145 4.495 4.350 0.000 0.000 0.249 60 T C 0.185 174.940 174.700 0.091 0.000 1.039 60 T CA 0.036 62.195 62.100 0.098 0.000 1.036 60 T CB 0.158 69.055 68.868 0.048 0.000 0.994 60 T HN 0.384 nan 8.240 nan 0.000 0.489 61 N N 0.978 119.744 118.700 0.110 0.000 2.444 61 N HA 0.205 4.945 4.740 0.000 0.000 0.262 61 N C 0.475 175.975 175.510 -0.017 0.000 0.974 61 N CA -0.606 52.453 53.050 0.016 0.000 0.933 61 N CB 1.449 39.914 38.487 -0.035 0.000 1.137 61 N HN 0.440 nan 8.380 nan 0.000 0.498 62 Y N 3.568 123.817 120.300 -0.084 0.000 2.314 62 Y HA 0.119 4.669 4.550 0.000 0.000 0.293 62 Y C 1.535 177.347 175.900 -0.146 0.000 1.129 62 Y CA 1.054 59.090 58.100 -0.107 0.000 1.201 62 Y CB -0.011 38.399 38.460 -0.083 0.000 0.999 62 Y HN 0.352 nan 8.280 nan 0.000 0.541 63 K N 0.557 120.427 120.400 -0.883 0.000 2.097 63 K HA -0.083 4.237 4.320 0.000 0.000 0.205 63 K C 0.388 176.825 176.600 -0.273 0.000 1.050 63 K CA 1.040 56.907 56.287 -0.700 0.000 0.938 63 K CB -0.288 31.608 32.500 -1.006 0.000 0.718 63 K HN 0.333 nan 8.250 nan 0.000 0.442 67 D N 0.867 121.261 120.400 -0.011 0.000 2.340 67 D HA 0.115 4.755 4.640 0.000 0.000 0.220 67 D C 1.455 177.749 176.300 -0.010 0.000 1.039 67 D CA 1.046 55.048 54.000 0.004 0.000 0.866 67 D CB 0.513 41.336 40.800 0.038 0.000 0.913 67 D HN 0.328 nan 8.370 nan 0.000 0.523 68 T N -0.610 113.920 114.554 -0.039 0.000 3.028 68 T HA 0.062 4.412 4.350 0.000 0.000 0.250 68 T C 0.734 175.453 174.700 0.033 0.000 0.979 68 T CA -0.192 61.918 62.100 0.016 0.000 1.004 68 T CB 1.242 70.161 68.868 0.084 0.000 1.120 68 T HN -0.098 nan 8.240 nan 0.000 0.482 69 E N 2.999 123.198 120.200 -0.002 0.000 2.331 69 E HA 0.253 4.603 4.350 0.000 0.000 0.272 69 E C -0.497 176.119 176.600 0.027 0.000 1.036 69 E CA -0.309 56.112 56.400 0.036 0.000 0.864 69 E CB 0.742 30.463 29.700 0.035 0.000 1.035 69 E HN 0.083 nan 8.360 nan 0.000 0.408 70 N N 3.153 121.875 118.700 0.037 0.000 2.482 70 N HA 0.173 4.914 4.740 0.000 0.000 0.242 70 N C -0.943 174.587 175.510 0.033 0.000 1.100 70 N CA -0.153 52.914 53.050 0.029 0.000 0.946 70 N CB -0.465 38.039 38.487 0.027 0.000 1.227 70 N HN 0.392 nan 8.380 nan 0.000 0.508 71 I N -1.138 119.450 120.570 0.029 0.000 2.769 71 I HA 0.503 4.673 4.170 0.000 0.000 0.298 71 I C -0.103 176.031 176.117 0.028 0.000 1.128 71 I CA -0.828 60.494 61.300 0.038 0.000 1.031 71 I CB 2.303 40.333 38.000 0.050 0.000 1.235 71 I HN 0.004 nan 8.210 nan 0.000 0.423 72 D N 2.926 123.345 120.400 0.031 0.000 2.277 72 D HA 0.269 4.909 4.640 0.000 0.000 0.209 72 D C 0.583 176.893 176.300 0.018 0.000 0.970 72 D CA 0.788 54.797 54.000 0.016 0.000 0.874 72 D CB 1.041 41.844 40.800 0.006 0.000 0.982 72 D HN 0.690 nan 8.370 nan 0.000 0.504 73 A N 0.325 123.170 122.820 0.042 0.000 2.556 73 A HA 0.695 5.015 4.320 0.000 0.000 0.294 73 A C -1.412 176.179 177.584 0.012 0.000 1.091 73 A CA -0.569 51.492 52.037 0.041 0.000 0.704 73 A CB 2.029 21.075 19.000 0.078 0.000 1.300 73 A HN 0.082 nan 8.150 nan 0.000 0.406 74 I N 0.041 120.552 120.570 -0.099 0.000 2.730 74 I HA 0.708 4.878 4.170 0.000 0.000 0.298 74 I C -1.903 174.001 176.117 -0.356 0.000 1.089 74 I CA -0.915 60.332 61.300 -0.089 0.000 1.041 74 I CB 1.778 39.780 38.000 0.003 0.000 1.235 74 I HN 0.556 nan 8.210 nan 0.000 0.423 75 F N 7.285 127.214 119.950 -0.034 0.000 2.375 75 F HA 0.488 5.015 4.527 0.000 0.000 0.361 75 F C -0.135 175.631 175.800 -0.055 0.000 1.117 75 F CA -0.431 57.518 58.000 -0.085 0.000 1.037 75 F CB 1.272 40.168 39.000 -0.175 0.000 1.192 75 F HN 0.127 nan 8.300 nan 0.000 0.452 76 I N 4.865 125.454 120.570 0.032 0.000 2.287 76 I HA 0.198 4.368 4.170 0.000 0.000 0.290 76 I C -0.105 176.000 176.117 -0.020 0.000 1.069 76 I CA -0.253 61.022 61.300 -0.042 0.000 1.237 76 I CB 0.644 38.543 38.000 -0.168 0.000 1.418 76 I HN 0.364 nan 8.210 nan 0.000 0.481 77 V N 5.674 125.642 119.914 0.090 0.000 2.887 77 V HA 0.404 4.524 4.120 0.000 0.000 0.370 77 V C 0.872 177.076 176.094 0.183 0.000 1.322 77 V CA -0.367 62.033 62.300 0.166 0.000 1.267 77 V CB -0.039 31.912 31.823 0.213 0.000 1.344 77 V HN 0.723 nan 8.190 nan 0.000 0.573 78 A N 0.977 123.908 122.820 0.186 0.000 2.257 78 A HA 0.842 5.162 4.320 0.000 0.000 0.289 78 A C -2.457 175.319 177.584 0.319 0.000 1.095 78 A CA -1.596 50.549 52.037 0.179 0.000 0.836 78 A CB 0.167 19.196 19.000 0.049 0.000 1.111 78 A HN 0.329 nan 8.150 nan 0.000 0.497 79 P HA 0.091 nan 4.420 nan 0.000 0.269 79 P C 0.825 178.060 177.300 -0.108 0.000 1.211 79 P CA 0.243 63.437 63.100 0.157 0.000 0.781 79 P CB 0.247 32.048 31.700 0.169 0.000 0.877 80 T N 2.388 116.711 114.554 -0.385 0.000 2.699 80 T HA -0.112 4.238 4.350 0.000 0.000 0.268 80 T C -0.916 173.494 174.700 -0.483 0.000 1.036 80 T CA 2.077 63.716 62.100 -0.769 0.000 1.147 80 T CB -1.803 66.833 68.868 -0.387 0.000 0.862 80 T HN 0.530 nan 8.240 nan 0.000 0.446 81 P HA -0.026 nan 4.420 nan 0.000 0.219 81 P C 0.792 177.846 177.300 -0.410 0.000 1.146 81 P CA 0.945 63.797 63.100 -0.413 0.000 0.808 81 P CB -0.245 31.110 31.700 -0.575 0.000 0.779 82 F N -2.701 117.187 119.950 -0.104 0.000 2.789 82 F HA 0.047 4.574 4.527 0.000 0.000 0.300 82 F C 2.300 178.112 175.800 0.020 0.000 1.132 82 F CA 0.476 58.443 58.000 -0.055 0.000 1.404 82 F CB -1.014 37.935 39.000 -0.086 0.000 1.114 82 F HN 0.129 nan 8.300 nan 0.000 0.584 83 H N 0.392 119.491 119.070 0.048 0.000 2.290 83 H HA -0.127 4.429 4.556 0.000 0.000 0.298 83 H C -0.463 174.870 175.328 0.009 0.000 1.087 83 H CA 1.426 57.485 56.048 0.018 0.000 1.291 83 H CB -1.381 28.388 29.762 0.011 0.000 1.369 83 H HN 0.147 nan 8.280 nan 0.000 0.492 84 P HA -0.137 nan 4.420 nan 0.000 0.215 84 P C 0.455 177.797 177.300 0.070 0.000 1.157 84 P CA 1.220 64.356 63.100 0.060 0.000 0.863 84 P CB -0.053 31.660 31.700 0.022 0.000 0.787 88 I N 1.097 121.711 120.570 0.072 0.000 2.163 88 I HA -0.191 3.979 4.170 0.000 0.000 0.243 88 I C 2.187 178.361 176.117 0.094 0.000 1.085 88 I CA 1.886 63.225 61.300 0.064 0.000 1.347 88 I CB -0.289 37.762 38.000 0.086 0.000 1.044 88 I HN 0.273 nan 8.210 nan 0.000 0.408 89 Y N 1.437 121.777 120.300 0.066 0.000 2.181 89 Y HA -0.088 4.462 4.550 0.000 0.000 0.288 89 Y C 1.851 177.774 175.900 0.037 0.000 1.146 89 Y CA 0.751 58.898 58.100 0.078 0.000 1.164 89 Y CB -0.365 38.202 38.460 0.178 0.000 0.982 89 Y HN 0.140 nan 8.280 nan 0.000 0.515 93 A N 0.623 123.310 122.820 -0.220 0.000 2.307 93 A HA 0.589 4.909 4.320 0.000 0.000 0.218 93 A C 1.480 179.007 177.584 -0.095 0.000 1.228 93 A CA 1.086 53.024 52.037 -0.165 0.000 0.857 93 A CB -0.412 18.481 19.000 -0.177 0.000 0.897 93 A HN 0.502 nan 8.150 nan 0.000 0.495 94 G N -1.549 107.189 108.800 -0.103 0.000 2.176 94 G HA2 -0.194 3.766 3.960 0.000 0.000 0.253 94 G HA3 -0.194 3.766 3.960 0.000 0.000 0.253 94 G C -0.038 174.839 174.900 -0.038 0.000 0.979 94 G CA 0.289 45.359 45.100 -0.049 0.000 0.641 94 G HN 0.355 nan 8.290 nan 0.000 0.530 95 L N 1.425 122.619 121.223 -0.048 0.000 2.417 95 L HA 0.382 4.722 4.340 0.000 0.000 0.268 95 L C 0.747 177.622 176.870 0.008 0.000 1.158 95 L CA -0.437 54.396 54.840 -0.013 0.000 0.819 95 L CB 0.518 42.577 42.059 -0.001 0.000 1.112 95 L HN 0.179 nan 8.230 nan 0.000 0.458 96 N N 1.292 120.013 118.700 0.035 0.000 2.514 96 N HA 0.311 5.051 4.740 0.000 0.000 0.277 96 N C -1.058 174.550 175.510 0.163 0.000 1.126 96 N CA -0.298 52.809 53.050 0.096 0.000 0.978 96 N CB 1.874 40.379 38.487 0.031 0.000 1.106 96 N HN 0.192 nan 8.380 nan 0.000 0.461 97 V N 2.992 123.021 119.914 0.193 0.000 2.444 97 V HA 0.320 4.440 4.120 0.000 0.000 0.294 97 V C -0.667 175.245 176.094 -0.303 0.000 1.022 97 V CA -0.813 61.495 62.300 0.012 0.000 0.850 97 V CB 1.158 33.065 31.823 0.139 0.000 0.992 97 V HN 0.498 nan 8.190 nan 0.000 0.426 98 F N 5.551 124.935 119.950 -0.943 0.000 2.332 98 F HA 0.604 5.131 4.527 0.000 0.000 0.368 98 F C -0.031 175.345 175.800 -0.707 0.000 1.110 98 F CA -0.414 56.860 58.000 -1.210 0.000 1.087 98 F CB 0.783 38.657 39.000 -1.877 0.000 1.235 98 F HN 0.579 nan 8.300 nan 0.000 0.470 99 C N 7.193 125.912 119.300 -0.970 0.000 2.329 99 C HA 0.475 4.935 4.460 0.000 0.000 0.329 99 C C 0.157 174.701 174.990 -0.744 0.000 1.275 99 C CA -0.563 58.066 59.018 -0.648 0.000 1.726 99 C CB 0.241 27.773 27.740 -0.347 0.000 2.291 99 C HN 0.793 nan 8.230 nan 0.000 0.514 100 E N 2.542 122.453 120.200 -0.481 0.000 2.408 100 E HA 0.145 4.495 4.350 0.000 0.000 0.259 100 E C -0.137 176.360 176.600 -0.171 0.000 1.110 100 E CA 0.153 56.413 56.400 -0.233 0.000 0.929 100 E CB 0.793 30.533 29.700 0.067 0.000 0.971 100 E HN 0.752 nan 8.360 nan 0.000 0.438 101 K N 1.274 121.579 120.400 -0.158 0.000 2.202 101 K HA 0.336 4.656 4.320 0.000 0.000 0.264 101 K C -2.477 174.143 176.600 0.033 0.000 1.010 101 K CA -1.189 54.969 56.287 -0.215 0.000 0.940 101 K CB -0.238 31.927 32.500 -0.559 0.000 0.983 101 K HN 0.048 nan 8.250 nan 0.000 0.475 102 P HA 0.143 nan 4.420 nan 0.000 0.282 102 P C 0.396 177.758 177.300 0.102 0.000 1.287 102 P CA -0.672 62.419 63.100 -0.016 0.000 0.792 102 P CB 0.513 32.216 31.700 0.005 0.000 1.163 103 L N -1.290 119.976 121.223 0.070 0.000 2.083 103 L HA 0.053 4.393 4.340 0.000 0.000 0.209 103 L C 1.475 178.415 176.870 0.117 0.000 1.083 103 L CA 2.002 56.913 54.840 0.118 0.000 0.752 103 L CB -0.877 41.230 42.059 0.081 0.000 0.899 103 L HN 0.646 nan 8.230 nan 0.000 0.433 104 G N -2.574 106.238 108.800 0.021 0.000 2.364 104 G HA2 0.342 4.302 3.960 0.000 0.000 0.286 104 G HA3 0.342 4.302 3.960 0.000 0.000 0.286 104 G C -0.348 174.472 174.900 -0.134 0.000 1.241 104 G CA -0.586 44.475 45.100 -0.064 0.000 0.887 104 G HN -0.097 nan 8.290 nan 0.000 0.484 105 L N -0.924 120.187 121.223 -0.187 0.000 2.678 105 L HA 0.337 4.677 4.340 0.000 0.000 0.211 105 L C 0.384 177.033 176.870 -0.368 0.000 1.043 105 L CA 0.005 54.694 54.840 -0.253 0.000 0.881 105 L CB 0.315 42.246 42.059 -0.212 0.000 1.361 105 L HN 0.475 nan 8.230 nan 0.000 0.484 106 D N -0.038 120.205 120.400 -0.263 0.000 2.348 106 D HA 0.052 4.692 4.640 0.000 0.000 0.253 106 D C 0.764 176.958 176.300 -0.178 0.000 1.161 106 D CA 0.015 53.879 54.000 -0.227 0.000 0.876 106 D CB 0.852 41.581 40.800 -0.117 0.000 1.160 106 D HN -0.055 nan 8.370 nan 0.000 0.459 107 F N 2.270 122.211 119.950 -0.016 0.000 2.216 107 F HA -0.105 4.422 4.527 0.000 0.000 0.300 107 F C 2.090 177.882 175.800 -0.013 0.000 1.085 107 F CA 0.615 58.608 58.000 -0.011 0.000 1.326 107 F CB -0.431 38.565 39.000 -0.007 0.000 1.027 107 F HN 0.443 nan 8.300 nan 0.000 0.497 108 N N 0.367 119.158 118.700 0.151 0.000 2.106 108 N HA -0.148 4.592 4.740 0.000 0.000 0.188 108 N C 1.812 177.350 175.510 0.047 0.000 1.029 108 N CA 1.259 54.357 53.050 0.081 0.000 0.848 108 N CB -0.477 38.041 38.487 0.052 0.000 1.007 108 N HN 0.398 nan 8.380 nan 0.000 0.423 109 E N 0.411 120.624 120.200 0.021 0.000 2.077 109 E HA -0.085 4.265 4.350 0.000 0.000 0.193 109 E C 1.919 178.525 176.600 0.011 0.000 0.989 109 E CA 0.797 57.199 56.400 0.003 0.000 0.800 109 E CB 0.106 29.789 29.700 -0.028 0.000 0.746 109 E HN 0.082 nan 8.360 nan 0.000 0.452 110 V N 1.587 121.515 119.914 0.024 0.000 2.548 110 V HA -0.196 3.924 4.120 0.000 0.000 0.249 110 V C 1.597 177.710 176.094 0.031 0.000 1.055 110 V CA 1.634 63.952 62.300 0.031 0.000 1.065 110 V CB -0.367 31.494 31.823 0.063 0.000 0.681 110 V HN 0.146 nan 8.190 nan 0.000 0.462 111 D N 0.549 120.982 120.400 0.054 0.000 2.097 111 D HA -0.018 4.622 4.640 0.000 0.000 0.195 111 D C 1.463 177.769 176.300 0.009 0.000 0.989 111 D CA 1.320 55.340 54.000 0.034 0.000 0.827 111 D CB -0.254 40.571 40.800 0.042 0.000 0.966 111 D HN 0.646 nan 8.370 nan 0.000 0.456 115 K N 0.219 120.594 120.400 -0.041 0.000 2.097 115 K HA 0.235 4.556 4.320 0.000 0.000 0.205 115 K C 1.966 178.564 176.600 -0.004 0.000 1.050 115 K CA 1.900 58.176 56.287 -0.020 0.000 0.938 115 K CB -1.309 31.186 32.500 -0.008 0.000 0.718 115 K HN 0.683 nan 8.250 nan 0.000 0.442 116 V N 1.151 121.068 119.914 0.004 0.000 2.427 116 V HA -0.192 3.928 4.120 0.000 0.000 0.248 116 V C 2.455 178.620 176.094 0.118 0.000 1.051 116 V CA 1.767 64.109 62.300 0.069 0.000 1.048 116 V CB -0.411 31.437 31.823 0.042 0.000 0.666 116 V HN 0.539 nan 8.190 nan 0.000 0.456 117 I N -0.121 120.434 120.570 -0.026 0.000 2.252 117 I HA -0.234 3.936 4.170 0.000 0.000 0.245 117 I C 2.736 178.870 176.117 0.027 0.000 1.102 117 I CA 1.585 62.851 61.300 -0.056 0.000 1.385 117 I CB -0.464 37.352 38.000 -0.306 0.000 1.064 117 I HN 0.168 nan 8.210 nan 0.000 0.414 118 K N 0.726 121.125 120.400 -0.001 0.000 2.147 118 K HA -0.128 4.192 4.320 0.000 0.000 0.205 118 K C 2.210 178.811 176.600 0.001 0.000 1.049 118 K CA 1.569 57.859 56.287 0.004 0.000 0.936 118 K CB -0.612 31.881 32.500 -0.011 0.000 0.722 118 K HN 0.651 nan 8.250 nan 0.000 0.446 119 S N -0.790 114.904 115.700 -0.010 0.000 2.561 119 S HA -0.026 4.444 4.470 0.000 0.000 0.225 119 S C 0.288 174.704 174.600 -0.307 0.000 0.977 119 S CA 0.426 58.545 58.200 -0.135 0.000 0.926 119 S CB -0.481 62.618 63.200 -0.168 0.000 0.769 119 S HN 0.676 nan 8.310 nan 0.000 0.533 120 H N 1.625 120.689 119.070 -0.010 0.000 2.418 120 H HA 0.364 4.920 4.556 0.000 0.000 0.238 120 H C -2.080 173.256 175.328 0.012 0.000 1.403 120 H CA -1.686 54.363 56.048 0.001 0.000 1.419 120 H CB 1.119 30.883 29.762 0.003 0.000 1.463 120 H HN 0.237 nan 8.280 nan 0.000 0.515 121 P HA -0.066 nan 4.420 nan 0.000 0.229 121 P C 0.576 177.913 177.300 0.061 0.000 1.160 121 P CA 0.692 63.827 63.100 0.058 0.000 0.777 121 P CB 0.684 32.399 31.700 0.025 0.000 0.814 122 N N -0.356 118.382 118.700 0.063 0.000 2.463 122 N HA -0.009 4.731 4.740 0.000 0.000 0.181 122 N C 0.625 176.169 175.510 0.057 0.000 1.078 122 N CA 0.549 53.629 53.050 0.050 0.000 0.902 122 N CB -0.093 38.418 38.487 0.040 0.000 0.970 122 N HN 0.406 nan 8.380 nan 0.000 0.451 123 Q N 0.520 120.373 119.800 0.089 0.000 2.293 123 Q HA 0.344 4.684 4.340 0.000 0.000 0.261 123 Q C -0.406 175.657 176.000 0.106 0.000 0.960 123 Q CA -0.621 55.231 55.803 0.082 0.000 0.882 123 Q CB 2.019 30.806 28.738 0.081 0.000 1.275 123 Q HN 0.007 nan 8.270 nan 0.000 0.445 124 I N 2.931 123.553 120.570 0.086 0.000 2.496 124 I HA 0.145 4.315 4.170 0.000 0.000 0.285 124 I C -0.244 176.026 176.117 0.256 0.000 1.080 124 I CA 0.143 61.518 61.300 0.126 0.000 1.404 124 I CB -0.449 37.557 38.000 0.010 0.000 1.403 124 I HN 0.548 nan 8.210 nan 0.000 0.539 125 F N 6.384 126.401 119.950 0.111 0.000 2.495 125 F HA 0.521 5.048 4.527 0.000 0.000 0.327 125 F C -0.262 175.587 175.800 0.083 0.000 1.103 125 F CA -0.444 57.606 58.000 0.083 0.000 0.949 125 F CB 1.454 40.462 39.000 0.013 0.000 1.142 125 F HN 0.521 nan 8.300 nan 0.000 0.457 126 Q N 3.941 123.205 119.800 -0.894 0.000 2.289 126 Q HA 0.461 4.801 4.340 0.000 0.000 0.270 126 Q C -1.251 174.004 176.000 -1.241 0.000 1.038 126 Q CA -0.654 54.746 55.803 -0.672 0.000 0.812 126 Q CB 2.125 30.829 28.738 -0.056 0.000 1.300 126 Q HN 0.819 nan 8.270 nan 0.000 0.427 127 S N 0.665 115.894 115.700 -0.784 0.000 2.652 127 S HA 0.537 5.007 4.470 0.000 0.000 0.267 127 S C 0.460 174.595 174.600 -0.775 0.000 1.201 127 S CA -0.081 57.675 58.200 -0.739 0.000 0.996 127 S CB 1.011 63.979 63.200 -0.386 0.000 1.054 127 S HN 0.761 nan 8.310 nan 0.000 0.561 128 G N 0.231 108.637 108.800 -0.656 0.000 4.433 128 G HA2 0.467 4.427 3.960 0.000 0.000 0.304 128 G HA3 0.467 4.427 3.960 0.000 0.000 0.304 128 G C -0.447 174.374 174.900 -0.130 0.000 1.254 128 G CA -0.283 44.634 45.100 -0.305 0.000 0.999 128 G HN 0.297 nan 8.290 nan 0.000 0.576 132 R N 0.358 120.781 120.500 -0.128 0.000 2.189 132 R HA -0.028 4.312 4.340 0.000 0.000 0.223 132 R C 0.926 177.098 176.300 -0.212 0.000 1.092 132 R CA 1.383 57.239 56.100 -0.407 0.000 0.989 132 R CB -0.020 29.757 30.300 -0.872 0.000 0.876 132 R HN 0.228 nan 8.270 nan 0.000 0.457 133 Y N 0.296 120.607 120.300 0.019 0.000 2.503 133 Y HA 0.020 4.570 4.550 0.000 0.000 0.278 133 Y C 0.672 176.677 175.900 0.176 0.000 1.111 133 Y CA -0.433 57.723 58.100 0.093 0.000 1.270 133 Y CB -0.085 38.419 38.460 0.073 0.000 1.063 133 Y HN 0.010 nan 8.280 nan 0.000 0.548 134 D N 0.259 120.891 120.400 0.387 0.000 2.488 134 D HA -0.110 4.530 4.640 0.000 0.000 0.238 134 D C 1.297 177.819 176.300 0.371 0.000 1.138 134 D CA 0.679 54.938 54.000 0.431 0.000 0.873 134 D CB 0.860 42.073 40.800 0.689 0.000 1.183 134 D HN 0.128 nan 8.370 nan 0.000 0.458 135 D N 1.537 122.095 120.400 0.263 0.000 2.117 135 D HA -0.156 4.484 4.640 0.000 0.000 0.197 135 D C 1.953 178.378 176.300 0.209 0.000 0.987 135 D CA 1.701 55.822 54.000 0.201 0.000 0.829 135 D CB -0.006 40.865 40.800 0.118 0.000 0.961 135 D HN 0.496 nan 8.370 nan 0.000 0.460 136 S N -1.229 114.567 115.700 0.161 0.000 2.357 136 S HA -0.044 4.426 4.470 0.000 0.000 0.221 136 S C 1.825 176.533 174.600 0.180 0.000 1.031 136 S CA 0.892 59.148 58.200 0.093 0.000 0.982 136 S CB -0.531 62.623 63.200 -0.077 0.000 0.853 136 S HN 0.571 nan 8.310 nan 0.000 0.458 137 Y N 1.883 122.374 120.300 0.318 0.000 2.165 137 Y HA -0.072 4.478 4.550 0.000 0.000 0.286 137 Y C 2.588 178.721 175.900 0.389 0.000 1.155 137 Y CA 1.083 59.427 58.100 0.405 0.000 1.164 137 Y CB -0.327 38.421 38.460 0.480 0.000 0.978 137 Y HN 0.106 nan 8.280 nan 0.000 0.513 138 R N -1.357 119.443 120.500 0.499 0.000 2.096 138 R HA -0.237 4.103 4.340 0.000 0.000 0.235 138 R C 2.110 178.545 176.300 0.224 0.000 1.127 138 R CA 1.776 58.084 56.100 0.348 0.000 0.968 138 R CB -0.696 29.790 30.300 0.310 0.000 0.861 138 R HN 0.406 nan 8.270 nan 0.000 0.440 139 Y N 0.792 121.170 120.300 0.129 0.000 2.181 139 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 139 Y C 2.186 178.128 175.900 0.069 0.000 1.146 139 Y CA 1.425 59.570 58.100 0.076 0.000 1.164 139 Y CB -0.300 38.197 38.460 0.061 0.000 0.982 139 Y HN 0.050 nan 8.280 nan 0.000 0.515 140 A N -0.044 122.886 122.820 0.182 0.000 1.930 140 A HA -0.172 4.148 4.320 0.000 0.000 0.217 140 A C 2.130 179.784 177.584 0.116 0.000 1.175 140 A CA 1.823 53.952 52.037 0.154 0.000 0.627 140 A CB -0.628 18.544 19.000 0.287 0.000 0.815 140 A HN 0.396 nan 8.150 nan 0.000 0.443 141 K N 0.500 120.871 120.400 -0.048 0.000 2.097 141 K HA -0.108 4.212 4.320 0.000 0.000 0.206 141 K C 1.970 178.334 176.600 -0.393 0.000 1.049 141 K CA 1.981 57.893 56.287 -0.624 0.000 0.933 141 K CB -0.260 31.568 32.500 -1.121 0.000 0.717 141 K HN 0.453 nan 8.250 nan 0.000 0.442 142 K N 0.145 120.399 120.400 -0.243 0.000 2.057 142 K HA -0.051 4.269 4.320 0.000 0.000 0.206 142 K C 2.059 178.533 176.600 -0.209 0.000 1.050 142 K CA 1.460 57.625 56.287 -0.204 0.000 0.935 142 K CB -0.162 32.240 32.500 -0.163 0.000 0.715 142 K HN 0.145 nan 8.250 nan 0.000 0.439 143 I N 0.710 121.128 120.570 -0.253 0.000 2.151 143 I HA -0.321 3.849 4.170 0.000 0.000 0.243 143 I C 2.230 178.284 176.117 -0.106 0.000 1.080 143 I CA 1.169 62.348 61.300 -0.201 0.000 1.339 143 I CB -0.197 37.678 38.000 -0.209 0.000 1.039 143 I HN 0.016 nan 8.210 nan 0.000 0.409 144 V N 0.623 120.492 119.914 -0.075 0.000 2.295 144 V HA -0.299 3.821 4.120 0.000 0.000 0.246 144 V C 2.010 178.052 176.094 -0.087 0.000 1.049 144 V CA 2.032 64.310 62.300 -0.038 0.000 1.024 144 V CB -0.634 31.212 31.823 0.039 0.000 0.648 144 V HN 0.409 nan 8.190 nan 0.000 0.447 145 D N 0.191 120.501 120.400 -0.150 0.000 2.178 145 D HA -0.107 4.534 4.640 0.000 0.000 0.202 145 D C 1.834 178.080 176.300 -0.091 0.000 0.974 145 D CA 0.869 54.787 54.000 -0.137 0.000 0.841 145 D CB -0.372 40.323 40.800 -0.175 0.000 0.953 145 D HN 0.403 nan 8.370 nan 0.000 0.478 146 N N 0.009 118.656 118.700 -0.088 0.000 2.515 146 N HA 0.010 4.750 4.740 0.000 0.000 0.185 146 N C 1.360 176.842 175.510 -0.046 0.000 1.109 146 N CA 0.984 53.995 53.050 -0.064 0.000 0.903 146 N CB 0.435 38.880 38.487 -0.071 0.000 0.969 146 N HN 0.249 nan 8.380 nan 0.000 0.450 147 G N 0.842 109.616 108.800 -0.043 0.000 2.136 147 G HA2 -0.234 3.726 3.960 0.000 0.000 0.242 147 G HA3 -0.234 3.726 3.960 0.000 0.000 0.242 147 G C 0.268 175.161 174.900 -0.013 0.000 0.989 147 G CA 0.259 45.346 45.100 -0.022 0.000 0.682 147 G HN 0.252 nan 8.290 nan 0.000 0.522 148 D N -0.144 120.243 120.400 -0.022 0.000 2.378 148 D HA 0.048 4.688 4.640 0.000 0.000 0.227 148 D C 2.316 178.622 176.300 0.010 0.000 1.012 148 D CA 1.236 55.227 54.000 -0.015 0.000 0.905 148 D CB 0.022 40.800 40.800 -0.037 0.000 0.895 148 D HN 0.881 nan 8.370 nan 0.000 0.532 149 I N -5.053 115.534 120.570 0.028 0.000 4.147 149 I HA 0.429 4.599 4.170 0.000 0.000 0.329 149 I C 1.018 177.176 176.117 0.069 0.000 1.424 149 I CA -0.257 61.083 61.300 0.067 0.000 1.127 149 I CB 0.712 38.774 38.000 0.103 0.000 1.128 149 I HN -0.066 nan 8.210 nan 0.000 0.417 150 G N 2.318 111.142 108.800 0.040 0.000 2.525 150 G HA2 -0.245 3.716 3.960 0.000 0.000 0.248 150 G HA3 -0.245 3.716 3.960 0.000 0.000 0.248 150 G C -0.456 174.465 174.900 0.034 0.000 1.238 150 G CA -0.082 45.039 45.100 0.035 0.000 0.926 150 G HN 0.447 nan 8.290 nan 0.000 0.574 151 K N -0.036 120.385 120.400 0.035 0.000 2.174 151 K HA 0.540 4.860 4.320 0.000 0.000 0.275 151 K C 0.493 177.117 176.600 0.040 0.000 1.015 151 K CA -0.473 55.832 56.287 0.030 0.000 0.933 151 K CB 1.213 33.727 32.500 0.024 0.000 1.025 151 K HN 0.403 nan 8.250 nan 0.000 0.463 152 I N 4.418 125.008 120.570 0.033 0.000 2.618 152 I HA -0.066 4.104 4.170 0.000 0.000 0.284 152 I C 1.483 177.616 176.117 0.027 0.000 1.146 152 I CA 0.420 61.737 61.300 0.028 0.000 1.425 152 I CB 0.352 38.365 38.000 0.021 0.000 1.383 152 I HN 0.674 nan 8.210 nan 0.000 0.562 153 I N 3.762 124.350 120.570 0.031 0.000 4.244 153 I HA 0.319 4.489 4.170 0.000 0.000 0.318 153 I C 0.085 176.260 176.117 0.097 0.000 1.282 153 I CA 0.008 61.338 61.300 0.050 0.000 1.276 153 I CB 0.636 38.665 38.000 0.049 0.000 1.183 153 I HN 0.552 nan 8.210 nan 0.000 0.431 157 G N 3.346 112.178 108.800 0.053 0.000 2.478 157 G HA2 0.544 4.504 3.960 0.000 0.000 0.317 157 G HA3 0.544 4.504 3.960 0.000 0.000 0.317 157 G C -1.681 173.443 174.900 0.374 0.000 1.259 157 G CA -0.156 45.033 45.100 0.148 0.000 0.933 157 G HN 0.286 nan 8.290 nan 0.000 0.478 158 Y N 0.732 121.076 120.300 0.073 0.000 2.352 158 Y HA 0.665 5.215 4.550 0.000 0.000 0.339 158 Y C 0.629 176.588 175.900 0.098 0.000 0.992 158 Y CA -1.676 56.472 58.100 0.079 0.000 1.100 158 Y CB 2.720 41.233 38.460 0.088 0.000 1.192 158 Y HN 0.660 nan 8.280 nan 0.000 0.458 159 G N 4.310 113.211 108.800 0.168 0.000 3.329 159 G HA2 0.565 4.525 3.960 0.000 0.000 0.313 159 G HA3 0.565 4.525 3.960 0.000 0.000 0.313 159 G C -1.532 173.392 174.900 0.040 0.000 1.611 159 G CA -0.295 44.879 45.100 0.123 0.000 0.991 159 G HN 0.403 nan 8.290 nan 0.000 0.508 160 I N 1.568 122.170 120.570 0.053 0.000 2.418 160 I HA 0.326 4.496 4.170 0.000 0.000 0.287 160 I C -0.707 175.404 176.117 -0.010 0.000 1.008 160 I CA -0.728 60.569 61.300 -0.006 0.000 1.104 160 I CB 1.993 39.991 38.000 -0.003 0.000 1.264 160 I HN 0.157 nan 8.210 nan 0.000 0.438 161 D N 7.883 128.257 120.400 -0.044 0.000 2.344 161 D HA 0.280 4.920 4.640 0.000 0.000 0.244 161 D C -2.259 173.994 176.300 -0.078 0.000 1.134 161 D CA -1.158 52.817 54.000 -0.041 0.000 0.930 161 D CB 0.611 41.374 40.800 -0.062 0.000 1.175 161 D HN 0.208 nan 8.370 nan 0.000 0.437 162 P HA 0.213 nan 4.420 nan 0.000 0.279 162 P C 0.931 178.145 177.300 -0.144 0.000 1.252 162 P CA -0.378 62.644 63.100 -0.130 0.000 0.811 162 P CB 0.998 32.623 31.700 -0.125 0.000 1.035 163 I N 0.610 121.051 120.570 -0.216 0.000 2.423 163 I HA -0.279 3.891 4.170 0.000 0.000 0.254 163 I C 2.346 178.362 176.117 -0.169 0.000 1.151 163 I CA 2.057 63.160 61.300 -0.327 0.000 1.421 163 I CB -0.756 36.985 38.000 -0.430 0.000 1.079 163 I HN 0.397 nan 8.210 nan 0.000 0.431 164 S N 0.527 116.162 115.700 -0.108 0.000 2.419 164 S HA -0.019 4.451 4.470 0.000 0.000 0.233 164 S C 1.364 175.948 174.600 -0.027 0.000 1.016 164 S CA 0.508 58.672 58.200 -0.060 0.000 0.974 164 S CB -1.041 62.127 63.200 -0.053 0.000 0.786 164 S HN 0.414 nan 8.310 nan 0.000 0.492 168 S N 0.592 116.350 115.700 0.097 0.000 2.447 168 S HA -0.079 4.391 4.470 0.000 0.000 0.233 168 S C 1.664 176.367 174.600 0.171 0.000 1.006 168 S CA 0.916 59.176 58.200 0.101 0.000 0.957 168 S CB -0.349 62.895 63.200 0.074 0.000 0.773 168 S HN 0.389 nan 8.310 nan 0.000 0.507 169 F N 3.072 123.074 119.950 0.087 0.000 2.187 169 F HA 0.040 4.567 4.527 0.000 0.000 0.295 169 F C 2.281 178.196 175.800 0.193 0.000 1.091 169 F CA 1.551 59.644 58.000 0.156 0.000 1.308 169 F CB -0.985 38.080 39.000 0.108 0.000 1.030 169 F HN 0.115 nan 8.300 nan 0.000 0.487 170 T N 0.747 115.263 114.554 -0.064 0.000 2.684 170 T HA -0.264 4.086 4.350 0.000 0.000 0.267 170 T C 1.848 176.435 174.700 -0.189 0.000 1.036 170 T CA 1.949 63.936 62.100 -0.188 0.000 1.148 170 T CB -0.366 68.505 68.868 0.006 0.000 0.863 170 T HN 0.170 nan 8.240 nan 0.000 0.436 171 K N 0.893 121.252 120.400 -0.068 0.000 2.044 171 K HA -0.127 4.193 4.320 0.000 0.000 0.210 171 K C 1.899 178.469 176.600 -0.050 0.000 1.049 171 K CA 1.510 57.774 56.287 -0.039 0.000 0.927 171 K CB -0.656 31.853 32.500 0.015 0.000 0.713 171 K HN 0.349 nan 8.250 nan 0.000 0.443 172 F N 0.224 120.062 119.950 -0.188 0.000 2.171 172 F HA -0.028 4.500 4.527 0.000 0.000 0.300 172 F C 1.712 177.356 175.800 -0.262 0.000 1.090 172 F CA 1.569 59.463 58.000 -0.176 0.000 1.293 172 F CB -0.324 38.610 39.000 -0.111 0.000 1.013 172 F HN 0.097 nan 8.300 nan 0.000 0.486 173 A N -1.243 121.215 122.820 -0.604 0.000 2.147 173 A HA 0.101 4.421 4.320 0.000 0.000 0.211 173 A C 1.963 179.297 177.584 -0.416 0.000 1.160 173 A CA 1.116 52.742 52.037 -0.685 0.000 0.781 173 A CB -0.893 17.553 19.000 -0.923 0.000 0.842 173 A HN 0.376 nan 8.150 nan 0.000 0.475 174 T N -0.223 114.145 114.554 -0.310 0.000 2.976 174 T HA -0.021 4.329 4.350 0.000 0.000 0.257 174 T C 1.596 176.197 174.700 -0.165 0.000 1.051 174 T CA 1.249 63.230 62.100 -0.197 0.000 1.141 174 T CB -0.050 68.734 68.868 -0.139 0.000 0.881 174 T HN 0.586 nan 8.240 nan 0.000 0.461 175 E N 0.847 120.946 120.200 -0.169 0.000 2.208 175 E HA 0.252 4.602 4.350 0.000 0.000 0.193 175 E C 0.586 177.111 176.600 -0.124 0.000 0.988 175 E CA 0.347 56.678 56.400 -0.115 0.000 0.828 175 E CB 0.196 29.850 29.700 -0.078 0.000 0.763 175 E HN 0.411 nan 8.360 nan 0.000 0.478 176 A N 0.719 123.401 122.820 -0.230 0.000 2.594 176 A HA 0.223 4.543 4.320 0.000 0.000 0.295 176 A C -1.526 175.864 177.584 -0.323 0.000 1.071 176 A CA -0.824 51.070 52.037 -0.238 0.000 0.685 176 A CB 1.434 20.313 19.000 -0.202 0.000 1.285 176 A HN -0.064 nan 8.150 nan 0.000 0.405 177 D N 1.338 121.581 120.400 -0.261 0.000 2.382 177 D HA 0.186 4.827 4.640 0.000 0.000 0.259 177 D C 1.522 177.663 176.300 -0.266 0.000 1.224 177 D CA 1.026 54.886 54.000 -0.233 0.000 0.894 177 D CB 0.999 41.686 40.800 -0.188 0.000 1.127 177 D HN 0.541 nan 8.370 nan 0.000 0.487 178 S N 2.680 118.230 115.700 -0.249 0.000 2.470 178 S HA 0.118 4.588 4.470 0.000 0.000 0.225 178 S C 1.583 176.170 174.600 -0.021 0.000 1.006 178 S CA 0.695 58.803 58.200 -0.154 0.000 0.934 178 S CB 0.168 63.369 63.200 0.001 0.000 0.778 178 S HN 0.794 nan 8.310 nan 0.000 0.517 179 G N 0.108 108.891 108.800 -0.028 0.000 2.163 179 G HA2 0.324 4.284 3.960 0.000 0.000 0.213 179 G HA3 0.324 4.284 3.960 0.000 0.000 0.213 179 G C 0.940 175.884 174.900 0.075 0.000 0.991 179 G CA 0.011 45.110 45.100 -0.002 0.000 0.653 179 G HN 1.891 nan 8.290 nan 0.000 0.518 180 G N -1.394 107.473 108.800 0.112 0.000 2.746 180 G HA2 0.134 4.094 3.960 0.000 0.000 0.685 180 G HA3 0.134 4.094 3.960 0.000 0.000 0.685 180 G C 0.669 175.667 174.900 0.163 0.000 1.350 180 G CA 0.102 45.306 45.100 0.172 0.000 0.837 180 G HN 1.437 nan 8.290 nan 0.000 0.564 181 I N -0.161 120.471 120.570 0.104 0.000 2.286 181 I HA 0.074 4.244 4.170 0.000 0.000 0.248 181 I C 2.455 178.509 176.117 -0.106 0.000 1.115 181 I CA 2.035 63.296 61.300 -0.065 0.000 1.392 181 I CB -0.368 37.495 38.000 -0.227 0.000 1.065 181 I HN 0.503 nan 8.210 nan 0.000 0.418 182 F N -0.661 119.327 119.950 0.062 0.000 2.186 182 F HA -0.125 4.402 4.527 0.000 0.000 0.299 182 F C 2.424 178.258 175.800 0.056 0.000 1.090 182 F CA 1.312 59.338 58.000 0.044 0.000 1.307 182 F CB -0.990 38.027 39.000 0.028 0.000 1.019 182 F HN -0.121 nan 8.300 nan 0.000 0.489 183 V N -0.783 119.273 119.914 0.237 0.000 2.379 183 V HA -0.182 3.938 4.120 0.000 0.000 0.245 183 V C 0.962 177.132 176.094 0.127 0.000 1.044 183 V CA 1.279 63.670 62.300 0.153 0.000 1.036 183 V CB -0.422 31.464 31.823 0.105 0.000 0.664 183 V HN 0.162 nan 8.190 nan 0.000 0.453 187 I N 1.632 122.281 120.570 0.133 0.000 2.335 187 I HA -0.311 3.859 4.170 0.000 0.000 0.251 187 I C 1.851 177.977 176.117 0.015 0.000 1.129 187 I CA 1.591 62.940 61.300 0.082 0.000 1.402 187 I CB 0.005 38.059 38.000 0.090 0.000 1.069 187 I HN 0.333 nan 8.210 nan 0.000 0.424 188 H N 0.567 119.703 119.070 0.110 0.000 2.321 188 H HA -0.164 4.393 4.556 0.000 0.000 0.300 188 H C 1.723 176.995 175.328 -0.094 0.000 1.087 188 H CA 1.839 57.900 56.048 0.022 0.000 1.319 188 H CB -0.290 29.483 29.762 0.017 0.000 1.379 188 H HN 0.454 nan 8.280 nan 0.000 0.501 189 D N 0.667 121.128 120.400 0.102 0.000 2.144 189 D HA -0.088 4.552 4.640 0.000 0.000 0.200 189 D C 2.380 178.678 176.300 -0.004 0.000 0.978 189 D CA 0.428 54.452 54.000 0.041 0.000 0.833 189 D CB -0.168 40.678 40.800 0.077 0.000 0.961 189 D HN 0.349 nan 8.370 nan 0.000 0.470 190 I N 1.165 121.729 120.570 -0.009 0.000 2.127 190 I HA -0.301 3.869 4.170 0.000 0.000 0.241 190 I C 2.268 178.330 176.117 -0.091 0.000 1.075 190 I CA 1.424 62.705 61.300 -0.032 0.000 1.334 190 I CB -0.219 37.776 38.000 -0.010 0.000 1.040 190 I HN -0.086 nan 8.210 nan 0.000 0.405 191 D N 0.925 121.179 120.400 -0.244 0.000 2.123 191 D HA -0.188 4.452 4.640 0.000 0.000 0.196 191 D C 2.224 178.459 176.300 -0.109 0.000 0.992 191 D CA 1.375 55.143 54.000 -0.387 0.000 0.833 191 D CB -0.058 40.097 40.800 -1.075 0.000 0.954 191 D HN 0.241 nan 8.370 nan 0.000 0.455 192 L N -0.079 121.132 121.223 -0.019 0.000 2.046 192 L HA -0.118 4.222 4.340 0.000 0.000 0.208 192 L C 2.543 179.600 176.870 0.312 0.000 1.077 192 L CA 0.720 55.709 54.840 0.248 0.000 0.747 192 L CB -0.357 41.770 42.059 0.113 0.000 0.896 192 L HN 0.183 nan 8.230 nan 0.000 0.432 193 I N -0.663 119.971 120.570 0.107 0.000 2.252 193 I HA -0.269 3.901 4.170 0.000 0.000 0.245 193 I C 2.770 178.959 176.117 0.120 0.000 1.102 193 I CA 1.205 62.547 61.300 0.070 0.000 1.385 193 I CB -0.266 37.725 38.000 -0.014 0.000 1.064 193 I HN 0.162 nan 8.210 nan 0.000 0.414 194 R N -0.498 120.060 120.500 0.097 0.000 2.081 194 R HA -0.240 4.100 4.340 0.000 0.000 0.235 194 R C 2.138 178.545 176.300 0.180 0.000 1.131 194 R CA 1.877 58.034 56.100 0.094 0.000 0.960 194 R CB -0.581 29.742 30.300 0.040 0.000 0.856 194 R HN 0.427 nan 8.270 nan 0.000 0.436 195 W N 0.948 122.252 121.300 0.007 0.000 2.355 195 W HA -0.142 4.518 4.660 0.000 0.000 0.309 195 W C 1.691 178.202 176.519 -0.014 0.000 1.206 195 W CA 1.089 58.424 57.345 -0.018 0.000 1.284 195 W CB -0.698 28.742 29.460 -0.032 0.000 1.145 195 W HN -0.070 nan 8.180 nan 0.000 0.502 196 F N 0.441 120.338 119.950 -0.089 0.000 2.206 196 F HA -0.142 4.385 4.527 0.000 0.000 0.298 196 F C 2.758 178.470 175.800 -0.146 0.000 1.090 196 F CA 2.528 60.384 58.000 -0.241 0.000 1.323 196 F CB -0.939 37.959 39.000 -0.171 0.000 1.028 196 F HN -0.070 nan 8.300 nan 0.000 0.492 197 T N -4.363 110.254 114.554 0.105 0.000 3.039 197 T HA 0.315 4.665 4.350 0.000 0.000 0.250 197 T C 1.949 176.663 174.700 0.024 0.000 1.052 197 T CA 0.661 62.791 62.100 0.050 0.000 1.125 197 T CB -0.127 68.767 68.868 0.044 0.000 0.908 197 T HN 0.374 nan 8.240 nan 0.000 0.473 198 G N 1.299 110.121 108.800 0.037 0.000 2.184 198 G HA2 -0.251 3.709 3.960 0.000 0.000 0.264 198 G HA3 -0.251 3.709 3.960 0.000 0.000 0.264 198 G C -0.103 174.814 174.900 0.029 0.000 0.975 198 G CA 0.424 45.543 45.100 0.033 0.000 0.642 198 G HN 0.715 nan 8.290 nan 0.000 0.536 199 Q N -0.109 119.708 119.800 0.029 0.000 2.204 199 Q HA 0.608 4.948 4.340 0.000 0.000 0.254 199 Q C -1.016 174.996 176.000 0.021 0.000 0.981 199 Q CA -0.854 54.961 55.803 0.021 0.000 0.897 199 Q CB 1.180 29.928 28.738 0.016 0.000 1.273 199 Q HN 0.223 nan 8.270 nan 0.000 0.464 200 D N 0.934 121.342 120.400 0.014 0.000 2.342 200 D HA 0.377 5.017 4.640 0.000 0.000 0.243 200 D C -2.475 173.829 176.300 0.006 0.000 1.019 200 D CA -1.723 52.283 54.000 0.010 0.000 0.864 200 D CB 1.517 42.322 40.800 0.008 0.000 1.315 200 D HN 0.143 nan 8.370 nan 0.000 0.468 201 P HA 0.041 nan 4.420 nan 0.000 0.271 201 P C 0.835 178.134 177.300 -0.001 0.000 1.216 201 P CA -0.332 62.769 63.100 0.002 0.000 0.771 201 P CB 0.865 32.565 31.700 -0.000 0.000 0.864 202 V N -0.250 119.664 119.914 -0.000 0.000 3.661 202 V HA 0.275 4.395 4.120 0.000 0.000 0.271 202 V C 0.416 176.508 176.094 -0.004 0.000 1.315 202 V CA 0.598 62.896 62.300 -0.004 0.000 1.072 202 V CB -0.499 31.322 31.823 -0.003 0.000 0.830 202 V HN 0.482 nan 8.190 nan 0.000 0.443 203 Q N 0.076 119.876 119.800 0.000 0.000 2.353 203 Q HA 0.757 5.097 4.340 0.000 0.000 0.275 203 Q C -1.630 174.377 176.000 0.012 0.000 1.029 203 Q CA -0.050 55.755 55.803 0.004 0.000 0.848 203 Q CB 2.458 31.198 28.738 0.005 0.000 1.390 203 Q HN 0.580 nan 8.270 nan 0.000 0.401 204 A N 2.540 125.368 122.820 0.014 0.000 2.422 204 A HA 0.638 4.958 4.320 0.000 0.000 0.302 204 A C -2.311 175.320 177.584 0.078 0.000 1.041 204 A CA -0.376 51.669 52.037 0.014 0.000 0.708 204 A CB 1.249 20.217 19.000 -0.054 0.000 1.257 204 A HN 0.629 nan 8.150 nan 0.000 0.414 205 Y N 1.592 121.852 120.300 -0.067 0.000 2.326 205 Y HA 0.616 5.166 4.550 0.000 0.000 0.331 205 Y C 0.196 176.049 175.900 -0.078 0.000 0.962 205 Y CA -0.912 57.152 58.100 -0.061 0.000 1.167 205 Y CB 1.518 39.964 38.460 -0.024 0.000 1.148 205 Y HN 0.875 nan 8.280 nan 0.000 0.463 206 G N 6.209 114.754 108.800 -0.426 0.000 2.452 206 G HA2 0.668 4.628 3.960 0.000 0.000 0.324 206 G HA3 0.668 4.628 3.960 0.000 0.000 0.324 206 G C -2.010 172.620 174.900 -0.450 0.000 1.214 206 G CA -0.847 43.990 45.100 -0.439 0.000 0.947 206 G HN 0.645 nan 8.290 nan 0.000 0.478 207 L N 1.142 122.227 121.223 -0.230 0.000 2.422 207 L HA 0.644 4.984 4.340 0.000 0.000 0.264 207 L C 0.242 177.046 176.870 -0.110 0.000 0.984 207 L CA -0.893 53.815 54.840 -0.220 0.000 0.819 207 L CB 2.945 44.842 42.059 -0.270 0.000 1.330 207 L HN 0.743 nan 8.230 nan 0.000 0.410 208 T N -1.574 112.837 114.554 -0.239 0.000 2.932 208 T HA 0.722 5.073 4.350 0.000 0.000 0.289 208 T C -0.529 174.042 174.700 -0.216 0.000 1.039 208 T CA -0.839 61.054 62.100 -0.344 0.000 1.024 208 T CB 2.054 70.350 68.868 -0.953 0.000 1.090 208 T HN 0.443 nan 8.240 nan 0.000 0.496 209 S N 0.213 115.862 115.700 -0.085 0.000 2.548 209 S HA 0.507 4.978 4.470 0.000 0.000 0.276 209 S C -0.738 173.930 174.600 0.114 0.000 1.129 209 S CA -0.770 57.437 58.200 0.011 0.000 0.931 209 S CB 1.130 64.312 63.200 -0.031 0.000 1.068 209 S HN 0.688 nan 8.310 nan 0.000 0.480 210 N N 3.530 122.302 118.700 0.119 0.000 2.291 210 N HA 0.326 5.066 4.740 0.000 0.000 0.244 210 N C 1.117 176.629 175.510 0.004 0.000 1.216 210 N CA -0.027 53.072 53.050 0.081 0.000 0.879 210 N CB 0.170 38.724 38.487 0.111 0.000 1.167 210 N HN 0.615 nan 8.380 nan 0.000 0.515 211 I N 0.505 121.067 120.570 -0.015 0.000 2.179 211 I HA -0.229 3.941 4.170 0.000 0.000 0.242 211 I C 2.255 178.313 176.117 -0.098 0.000 1.088 211 I CA 1.219 62.495 61.300 -0.040 0.000 1.357 211 I CB -0.057 37.924 38.000 -0.031 0.000 1.051 211 I HN 0.086 nan 8.210 nan 0.000 0.409 212 A N 0.335 123.060 122.820 -0.159 0.000 2.015 212 A HA 0.257 4.577 4.320 0.000 0.000 0.219 212 A C 1.293 178.578 177.584 -0.499 0.000 1.163 212 A CA 1.397 53.217 52.037 -0.362 0.000 0.646 212 A CB -0.297 18.459 19.000 -0.407 0.000 0.806 212 A HN 0.420 nan 8.150 nan 0.000 0.448 213 A N -1.061 121.608 122.820 -0.252 0.000 2.872 213 A HA 0.599 4.919 4.320 0.000 0.000 0.305 213 A C -2.315 175.243 177.584 -0.044 0.000 1.171 213 A CA -0.782 51.176 52.037 -0.133 0.000 0.782 213 A CB 0.589 19.555 19.000 -0.057 0.000 1.329 213 A HN 0.042 nan 8.150 nan 0.000 0.432 214 P HA -0.145 nan 4.420 nan 0.000 0.229 214 P C 1.547 178.839 177.300 -0.014 0.000 1.160 214 P CA 0.848 63.938 63.100 -0.015 0.000 0.777 214 P CB 0.278 31.971 31.700 -0.012 0.000 0.814 215 Q N 0.009 119.806 119.800 -0.005 0.000 2.436 215 Q HA -0.063 4.277 4.340 0.000 0.000 0.209 215 Q C 1.700 177.696 176.000 -0.006 0.000 0.965 215 Q CA 1.087 56.889 55.803 -0.001 0.000 0.910 215 Q CB -1.173 27.574 28.738 0.014 0.000 0.980 215 Q HN 0.307 nan 8.270 nan 0.000 0.491 216 L N 0.693 121.917 121.223 0.001 0.000 2.291 216 L HA -0.015 4.325 4.340 0.000 0.000 0.214 216 L C 2.552 179.367 176.870 -0.091 0.000 1.120 216 L CA 0.706 55.547 54.840 0.001 0.000 0.799 216 L CB -0.492 41.599 42.059 0.054 0.000 0.925 216 L HN 0.249 nan 8.230 nan 0.000 0.446 217 A N -0.002 122.744 122.820 -0.122 0.000 1.972 217 A HA -0.218 4.102 4.320 0.000 0.000 0.219 217 A C 1.764 179.268 177.584 -0.133 0.000 1.169 217 A CA 1.796 53.721 52.037 -0.187 0.000 0.635 217 A CB -0.385 18.538 19.000 -0.128 0.000 0.810 217 A HN 0.344 nan 8.150 nan 0.000 0.446 218 D N 0.020 120.371 120.400 -0.083 0.000 2.264 218 D HA -0.103 4.537 4.640 0.000 0.000 0.208 218 D C 1.453 177.709 176.300 -0.073 0.000 0.966 218 D CA 1.449 55.411 54.000 -0.064 0.000 0.864 218 D CB -0.285 40.489 40.800 -0.042 0.000 0.933 218 D HN 0.781 nan 8.370 nan 0.000 0.499 219 I N -4.504 116.014 120.570 -0.087 0.000 3.914 219 I HA 0.439 4.609 4.170 0.000 0.000 0.333 219 I C 1.020 177.065 176.117 -0.120 0.000 1.449 219 I CA -0.142 61.099 61.300 -0.097 0.000 1.135 219 I CB 0.222 38.161 38.000 -0.101 0.000 1.073 219 I HN -0.075 nan 8.210 nan 0.000 0.401 220 G N 1.063 109.770 108.800 -0.155 0.000 2.198 220 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 220 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 220 G C -0.137 174.595 174.900 -0.280 0.000 1.025 220 G CA 0.097 45.071 45.100 -0.210 0.000 0.769 220 G HN 0.564 nan 8.290 nan 0.000 0.507 221 E N -1.052 118.980 120.200 -0.279 0.000 2.221 221 E HA 0.676 5.026 4.350 0.000 0.000 0.268 221 E C -0.624 175.750 176.600 -0.378 0.000 0.933 221 E CA -0.690 55.597 56.400 -0.189 0.000 0.809 221 E CB 1.182 30.929 29.700 0.078 0.000 1.190 221 E HN 0.094 nan 8.360 nan 0.000 0.406 222 F N 1.339 121.314 119.950 0.042 0.000 2.458 222 F HA 0.153 4.680 4.527 0.000 0.000 0.336 222 F C 1.691 177.458 175.800 -0.055 0.000 1.114 222 F CA -0.599 57.395 58.000 -0.010 0.000 0.987 222 F CB 1.289 40.272 39.000 -0.029 0.000 1.130 222 F HN 0.422 nan 8.300 nan 0.000 0.458 223 E N 1.324 121.592 120.200 0.113 0.000 2.051 223 E HA -0.113 4.237 4.350 0.000 0.000 0.192 223 E C -0.069 176.494 176.600 -0.061 0.000 0.991 223 E CA 1.226 57.625 56.400 -0.001 0.000 0.799 223 E CB 0.256 29.946 29.700 -0.018 0.000 0.748 223 E HN 0.591 nan 8.360 nan 0.000 0.449 224 T N -0.701 113.821 114.554 -0.055 0.000 2.863 224 T HA 0.638 4.988 4.350 0.000 0.000 0.285 224 T C -0.404 174.158 174.700 -0.229 0.000 1.009 224 T CA -0.279 61.736 62.100 -0.142 0.000 0.989 224 T CB 1.788 70.587 68.868 -0.114 0.000 1.004 224 T HN 0.150 nan 8.240 nan 0.000 0.455 225 G N 1.254 109.817 108.800 -0.395 0.000 2.702 225 G HA2 0.583 4.543 3.960 0.000 0.000 0.295 225 G HA3 0.583 4.543 3.960 0.000 0.000 0.295 225 G C -1.192 173.498 174.900 -0.350 0.000 1.446 225 G CA -0.454 44.245 45.100 -0.668 0.000 0.983 225 G HN 0.683 nan 8.290 nan 0.000 0.520 226 V N 1.416 121.312 119.914 -0.030 0.000 2.417 226 V HA 0.800 4.920 4.120 0.000 0.000 0.291 226 V C 0.331 176.552 176.094 0.213 0.000 1.024 226 V CA -0.711 61.631 62.300 0.069 0.000 0.861 226 V CB 1.213 33.031 31.823 -0.008 0.000 0.985 226 V HN 1.074 nan 8.190 nan 0.000 0.436 227 A N 4.281 127.249 122.820 0.246 0.000 2.355 227 A HA 0.795 5.115 4.320 0.000 0.000 0.317 227 A C -0.717 176.927 177.584 0.100 0.000 1.094 227 A CA -0.638 51.472 52.037 0.121 0.000 0.764 227 A CB 1.706 20.764 19.000 0.098 0.000 1.230 227 A HN 0.775 nan 8.150 nan 0.000 0.448 228 Q N 1.419 121.279 119.800 0.099 0.000 2.309 228 Q HA 0.769 5.109 4.340 0.000 0.000 0.264 228 Q C -1.758 174.303 176.000 0.101 0.000 1.008 228 Q CA -0.543 55.343 55.803 0.137 0.000 0.853 228 Q CB 1.361 30.221 28.738 0.204 0.000 1.314 228 Q HN 0.736 nan 8.270 nan 0.000 0.448 229 L N 2.555 123.823 121.223 0.074 0.000 2.401 229 L HA 0.608 4.949 4.340 0.000 0.000 0.266 229 L C -0.474 176.421 176.870 0.041 0.000 0.991 229 L CA -0.853 54.013 54.840 0.042 0.000 0.818 229 L CB 2.087 44.156 42.059 0.016 0.000 1.321 229 L HN 0.570 nan 8.230 nan 0.000 0.413 233 D N 0.437 120.842 120.400 0.008 0.000 2.650 233 D HA 0.642 5.282 4.640 0.000 0.000 0.265 233 D C 1.269 177.576 176.300 0.011 0.000 1.339 233 D CA 0.276 54.282 54.000 0.009 0.000 0.816 233 D CB -0.193 40.612 40.800 0.008 0.000 1.091 233 D HN 1.523 nan 8.370 nan 0.000 0.483 234 G N -0.667 108.141 108.800 0.013 0.000 2.339 234 G HA2 -0.115 3.845 3.960 0.000 0.000 0.209 234 G HA3 -0.115 3.845 3.960 0.000 0.000 0.209 234 G C 0.723 175.638 174.900 0.025 0.000 1.015 234 G CA 0.050 45.161 45.100 0.017 0.000 0.635 234 G HN 1.050 nan 8.290 nan 0.000 0.499 235 V N 2.371 122.298 119.914 0.022 0.000 2.788 235 V HA 0.377 4.497 4.120 0.000 0.000 0.307 235 V C 0.911 177.026 176.094 0.035 0.000 1.069 235 V CA 0.713 63.028 62.300 0.025 0.000 1.173 235 V CB 1.084 32.910 31.823 0.005 0.000 0.925 235 V HN 0.383 nan 8.190 nan 0.000 0.492 236 I N 3.114 123.728 120.570 0.073 0.000 2.530 236 I HA 0.795 4.965 4.170 0.000 0.000 0.297 236 I C 0.094 176.223 176.117 0.020 0.000 1.011 236 I CA -0.403 60.967 61.300 0.117 0.000 1.107 236 I CB 1.887 40.018 38.000 0.218 0.000 1.285 236 I HN 0.714 nan 8.210 nan 0.000 0.436 237 A N 3.264 126.067 122.820 -0.028 0.000 2.515 237 A HA 0.854 5.174 4.320 0.000 0.000 0.298 237 A C -0.808 176.745 177.584 -0.051 0.000 1.059 237 A CA -0.511 51.392 52.037 -0.224 0.000 0.698 237 A CB 1.764 20.660 19.000 -0.173 0.000 1.289 237 A HN 0.589 nan 8.150 nan 0.000 0.404 238 T N 2.045 116.543 114.554 -0.094 0.000 2.829 238 T HA 0.642 4.992 4.350 0.000 0.000 0.280 238 T C -0.672 174.077 174.700 0.082 0.000 0.999 238 T CA -0.200 61.955 62.100 0.091 0.000 0.983 238 T CB 0.734 69.746 68.868 0.241 0.000 0.968 238 T HN 0.480 nan 8.240 nan 0.000 0.446 239 L N 3.567 124.863 121.223 0.121 0.000 2.362 239 L HA 0.673 5.013 4.340 0.000 0.000 0.275 239 L C -0.702 176.234 176.870 0.110 0.000 0.998 239 L CA -0.894 54.028 54.840 0.137 0.000 0.820 239 L CB 1.727 43.879 42.059 0.155 0.000 1.270 239 L HN 0.488 nan 8.230 nan 0.000 0.415 240 I N 2.011 122.608 120.570 0.046 0.000 2.447 240 I HA 0.501 4.671 4.170 0.000 0.000 0.287 240 I C 0.134 176.165 176.117 -0.143 0.000 1.023 240 I CA -0.397 60.821 61.300 -0.137 0.000 1.083 240 I CB 2.072 39.807 38.000 -0.441 0.000 1.245 240 I HN 0.701 nan 8.210 nan 0.000 0.434 241 G N 3.816 112.499 108.800 -0.195 0.000 2.416 241 G HA2 0.734 4.694 3.960 0.000 0.000 0.324 241 G HA3 0.734 4.694 3.960 0.000 0.000 0.324 241 G C -0.508 174.266 174.900 -0.210 0.000 1.194 241 G CA -0.548 44.441 45.100 -0.184 0.000 0.922 241 G HN 0.780 nan 8.290 nan 0.000 0.467 242 G N 0.639 109.342 108.800 -0.161 0.000 2.694 242 G HA2 0.626 4.586 3.960 0.000 0.000 0.290 242 G HA3 0.626 4.586 3.960 0.000 0.000 0.290 242 G C -0.154 174.662 174.900 -0.139 0.000 1.386 242 G CA -0.810 44.205 45.100 -0.142 0.000 0.872 242 G HN 0.534 nan 8.290 nan 0.000 0.475 243 R N -0.610 119.824 120.500 -0.110 0.000 2.544 243 R HA 0.199 4.539 4.340 0.000 0.000 0.426 243 R C -0.231 176.063 176.300 -0.009 0.000 0.943 243 R CA -0.370 55.651 56.100 -0.132 0.000 1.162 243 R CB 0.763 30.884 30.300 -0.298 0.000 1.588 243 R HN 0.560 nan 8.270 nan 0.000 0.563 244 H N 0.513 119.537 119.070 -0.078 0.000 2.767 244 H HA 0.366 4.922 4.556 0.000 0.000 0.235 244 H C -0.687 174.630 175.328 -0.018 0.000 1.256 244 H CA -0.125 55.899 56.048 -0.040 0.000 0.957 244 H CB 0.959 30.703 29.762 -0.030 0.000 2.117 244 H HN 0.172 nan 8.280 nan 0.000 0.602 245 A N 0.357 123.173 122.820 -0.007 0.000 2.388 245 A HA 0.501 4.821 4.320 0.000 0.000 0.257 245 A C 1.273 178.832 177.584 -0.041 0.000 1.095 245 A CA 0.503 52.548 52.037 0.014 0.000 0.791 245 A CB 0.494 19.464 19.000 -0.050 0.000 1.029 245 A HN 0.514 nan 8.150 nan 0.000 0.489 246 A N 1.198 124.057 122.820 0.064 0.000 1.975 246 A HA 0.020 4.340 4.320 0.000 0.000 0.215 246 A C 1.795 179.401 177.584 0.037 0.000 1.170 246 A CA 1.318 53.375 52.037 0.034 0.000 0.656 246 A CB -0.718 18.323 19.000 0.068 0.000 0.821 246 A HN 1.048 nan 8.150 nan 0.000 0.449 247 H N -1.237 117.823 119.070 -0.018 0.000 2.403 247 H HA 0.345 4.901 4.556 0.000 0.000 0.298 247 H C 0.947 176.263 175.328 -0.020 0.000 1.059 247 H CA 1.554 57.589 56.048 -0.023 0.000 1.363 247 H CB -0.359 29.388 29.762 -0.026 0.000 1.410 247 H HN 0.535 nan 8.280 nan 0.000 0.528 248 G N 0.360 108.823 108.800 -0.562 0.000 2.404 248 G HA2 -0.056 3.904 3.960 0.000 0.000 0.253 248 G HA3 -0.056 3.904 3.960 0.000 0.000 0.253 248 G C -1.574 173.096 174.900 -0.383 0.000 1.253 248 G CA -0.381 44.506 45.100 -0.355 0.000 0.917 248 G HN 0.439 nan 8.290 nan 0.000 0.480 249 N N 0.729 119.313 118.700 -0.192 0.000 2.408 249 N HA 0.365 5.105 4.740 0.000 0.000 0.257 249 N C -0.639 174.850 175.510 -0.036 0.000 1.064 249 N CA -0.114 52.887 53.050 -0.082 0.000 0.952 249 N CB 1.234 39.729 38.487 0.014 0.000 1.093 249 N HN 0.467 nan 8.380 nan 0.000 0.490 250 Q N 3.443 123.255 119.800 0.020 0.000 2.331 250 Q HA 0.353 4.693 4.340 0.000 0.000 0.257 250 Q C -1.583 174.537 176.000 0.201 0.000 0.957 250 Q CA -0.516 55.390 55.803 0.172 0.000 0.923 250 Q CB 1.180 30.100 28.738 0.304 0.000 1.212 250 Q HN 0.332 nan 8.270 nan 0.000 0.443 251 V N 4.866 124.903 119.914 0.204 0.000 2.419 251 V HA 0.460 4.580 4.120 0.000 0.000 0.287 251 V C -0.816 175.426 176.094 0.246 0.000 1.017 251 V CA -0.669 61.791 62.300 0.267 0.000 0.844 251 V CB 1.539 33.575 31.823 0.356 0.000 1.011 251 V HN 0.823 nan 8.190 nan 0.000 0.429 252 E N 3.921 124.268 120.200 0.245 0.000 2.275 252 E HA 0.686 5.036 4.350 0.000 0.000 0.270 252 E C -2.079 174.589 176.600 0.113 0.000 0.882 252 E CA -0.827 55.645 56.400 0.120 0.000 0.758 252 E CB 2.620 32.327 29.700 0.011 0.000 1.195 252 E HN 0.512 nan 8.360 nan 0.000 0.419 253 L N 3.658 124.923 121.223 0.070 0.000 2.409 253 L HA 0.428 4.768 4.340 0.000 0.000 0.272 253 L C -1.239 175.581 176.870 -0.084 0.000 0.980 253 L CA -0.266 54.590 54.840 0.027 0.000 0.826 253 L CB 1.798 43.967 42.059 0.183 0.000 1.268 253 L HN 0.598 nan 8.230 nan 0.000 0.407 254 E N 4.431 124.545 120.200 -0.144 0.000 2.129 254 E HA 0.608 4.958 4.350 0.000 0.000 0.268 254 E C -1.478 174.997 176.600 -0.209 0.000 0.900 254 E CA -0.608 55.703 56.400 -0.148 0.000 0.755 254 E CB 1.522 31.137 29.700 -0.142 0.000 1.117 254 E HN 0.516 nan 8.360 nan 0.000 0.410 258 S N -1.452 114.326 115.700 0.129 0.000 2.528 258 S HA 0.162 4.632 4.470 0.000 0.000 0.219 258 S C 0.778 175.440 174.600 0.102 0.000 0.985 258 S CA 1.101 59.367 58.200 0.111 0.000 0.914 258 S CB 0.107 63.347 63.200 0.068 0.000 0.776 258 S HN 0.575 nan 8.310 nan 0.000 0.526 259 N N 0.599 119.361 118.700 0.103 0.000 2.636 259 N HA 0.438 5.178 4.740 0.000 0.000 0.287 259 N C -0.376 175.171 175.510 0.061 0.000 1.817 259 N CA 0.708 53.795 53.050 0.062 0.000 0.842 259 N CB 0.896 39.404 38.487 0.035 0.000 1.353 259 N HN 0.593 nan 8.380 nan 0.000 0.500 260 G N 0.053 108.913 108.800 0.100 0.000 2.375 260 G HA2 0.072 4.032 3.960 0.000 0.000 0.663 260 G HA3 0.072 4.032 3.960 0.000 0.000 0.663 260 G C -1.736 173.368 174.900 0.340 0.000 1.391 260 G CA -1.064 44.082 45.100 0.077 0.000 0.949 260 G HN 0.044 nan 8.290 nan 0.000 0.646 261 W N -0.465 120.834 121.300 -0.001 0.000 2.850 261 W HA 0.828 5.488 4.660 0.000 0.000 0.349 261 W C 0.242 176.757 176.519 -0.007 0.000 1.133 261 W CA -0.901 56.444 57.345 -0.001 0.000 1.117 261 W CB 1.313 30.772 29.460 -0.000 0.000 1.442 261 W HN 1.132 nan 8.180 nan 0.000 0.575 262 V N -0.326 119.731 119.914 0.239 0.000 2.841 262 V HA 0.776 4.896 4.120 0.000 0.000 0.310 262 V C -0.809 175.335 176.094 0.083 0.000 1.090 262 V CA -1.559 60.821 62.300 0.133 0.000 0.930 262 V CB 2.125 34.002 31.823 0.090 0.000 1.014 262 V HN 0.569 nan 8.190 nan 0.000 0.425 263 R N 3.262 123.795 120.500 0.055 0.000 2.534 263 R HA 0.776 5.116 4.340 0.000 0.000 0.301 263 R C -1.302 174.973 176.300 -0.040 0.000 0.961 263 R CA -0.592 55.504 56.100 -0.006 0.000 0.871 263 R CB 2.308 32.603 30.300 -0.008 0.000 1.170 263 R HN 0.816 nan 8.270 nan 0.000 0.446 264 I N 1.598 122.120 120.570 -0.079 0.000 2.362 264 I HA 0.312 4.482 4.170 0.000 0.000 0.289 264 I C 0.806 176.844 176.117 -0.132 0.000 0.994 264 I CA -0.160 61.050 61.300 -0.150 0.000 1.158 264 I CB 2.059 39.874 38.000 -0.309 0.000 1.315 264 I HN 0.878 nan 8.210 nan 0.000 0.451 265 G N 4.134 112.862 108.800 -0.120 0.000 2.314 265 G HA2 -0.270 3.690 3.960 0.000 0.000 0.292 265 G HA3 -0.270 3.690 3.960 0.000 0.000 0.292 265 G C 0.666 175.546 174.900 -0.032 0.000 1.059 265 G CA 0.600 45.660 45.100 -0.066 0.000 0.982 265 G HN 0.834 nan 8.290 nan 0.000 0.505 266 E N -0.668 119.476 120.200 -0.093 0.000 2.058 266 E HA -0.111 4.239 4.350 0.000 0.000 0.194 266 E C 0.935 177.515 176.600 -0.033 0.000 0.997 266 E CA 1.236 57.550 56.400 -0.142 0.000 0.801 266 E CB 0.052 29.573 29.700 -0.298 0.000 0.746 266 E HN 0.875 nan 8.360 nan 0.000 0.450 267 H N -0.924 118.145 119.070 -0.001 0.000 2.495 267 H HA 0.248 4.804 4.556 0.000 0.000 0.348 267 H C -2.219 173.124 175.328 0.025 0.000 1.113 267 H CA -2.786 53.272 56.048 0.017 0.000 1.195 267 H CB 1.729 31.487 29.762 -0.007 0.000 1.521 267 H HN 0.054 nan 8.280 nan 0.000 0.509 268 P HA 0.046 nan 4.420 nan 0.000 0.214 268 P C -0.902 176.432 177.300 0.056 0.000 1.826 268 P CA -0.514 62.641 63.100 0.092 0.000 0.977 268 P CB -0.223 31.535 31.700 0.096 0.000 1.930 269 D N 1.288 121.719 120.400 0.051 0.000 2.487 269 D HA -0.062 4.578 4.640 0.000 0.000 0.243 269 D C 1.431 177.729 176.300 -0.004 0.000 1.154 269 D CA -0.095 53.921 54.000 0.027 0.000 0.876 269 D CB 1.275 42.091 40.800 0.026 0.000 1.161 269 D HN 0.079 nan 8.370 nan 0.000 0.478 270 L N 3.590 124.809 121.223 -0.007 0.000 2.027 270 L HA -0.157 4.183 4.340 0.000 0.000 0.206 270 L C 0.578 177.437 176.870 -0.018 0.000 1.074 270 L CA 1.805 56.634 54.840 -0.018 0.000 0.745 270 L CB -0.142 41.907 42.059 -0.016 0.000 0.898 270 L HN 0.616 nan 8.230 nan 0.000 0.433 271 N N -2.480 116.213 118.700 -0.012 0.000 3.587 271 N HA 0.232 4.972 4.740 0.000 0.000 0.339 271 N C -0.372 175.135 175.510 -0.005 0.000 1.636 271 N CA -0.684 52.360 53.050 -0.009 0.000 0.788 271 N CB 0.180 38.664 38.487 -0.006 0.000 2.205 271 N HN -0.103 nan 8.380 nan 0.000 0.600 272 R N -0.301 120.199 120.500 -0.001 0.000 2.586 272 R HA 0.430 4.770 4.340 0.000 0.000 0.306 272 R C -0.622 175.686 176.300 0.014 0.000 1.079 272 R CA -0.264 55.838 56.100 0.004 0.000 1.083 272 R CB 0.055 30.356 30.300 0.002 0.000 1.306 272 R HN 0.242 nan 8.270 nan 0.000 0.567 273 V N 0.999 120.921 119.914 0.014 0.000 2.398 273 V HA 0.252 4.372 4.120 0.000 0.000 0.286 273 V C 0.276 176.382 176.094 0.019 0.000 1.026 273 V CA -0.565 61.750 62.300 0.026 0.000 0.868 273 V CB 1.813 33.651 31.823 0.024 0.000 0.982 273 V HN 0.105 nan 8.190 nan 0.000 0.443 274 T N 4.607 119.187 114.554 0.044 0.000 2.767 274 T HA 0.556 4.906 4.350 0.000 0.000 0.284 274 T C -0.208 174.511 174.700 0.032 0.000 0.973 274 T CA -0.316 61.780 62.100 -0.006 0.000 0.996 274 T CB 1.480 70.350 68.868 0.003 0.000 0.927 274 T HN 0.371 nan 8.240 nan 0.000 0.456 275 V N 4.210 124.070 119.914 -0.089 0.000 2.483 275 V HA 0.538 4.658 4.120 0.000 0.000 0.295 275 V C -0.848 175.159 176.094 -0.145 0.000 1.035 275 V CA -0.842 61.459 62.300 0.000 0.000 0.896 275 V CB 1.031 32.850 31.823 -0.006 0.000 0.986 275 V HN 0.756 nan 8.190 nan 0.000 0.447 276 F N 4.950 124.898 119.950 -0.004 0.000 2.427 276 F HA 0.625 5.152 4.527 0.000 0.000 0.348 276 F C 0.326 176.124 175.800 -0.004 0.000 1.125 276 F CA -0.600 57.398 58.000 -0.004 0.000 0.989 276 F CB 1.411 40.409 39.000 -0.003 0.000 1.165 276 F HN 0.732 nan 8.300 nan 0.000 0.442 277 N N -0.502 118.268 118.700 0.116 0.000 3.418 277 N HA 0.218 4.958 4.740 0.000 0.000 0.316 277 N C -0.015 175.525 175.510 0.050 0.000 1.601 277 N CA -0.809 52.285 53.050 0.073 0.000 0.805 277 N CB 0.048 38.559 38.487 0.040 0.000 1.873 277 N HN 0.245 nan 8.380 nan 0.000 0.615 278 D N -1.321 119.098 120.400 0.032 0.000 2.403 278 D HA -0.125 4.515 4.640 0.000 0.000 0.227 278 D C 0.674 176.981 176.300 0.012 0.000 0.995 278 D CA 1.086 55.100 54.000 0.023 0.000 0.928 278 D CB -0.093 40.717 40.800 0.017 0.000 0.887 278 D HN 0.462 nan 8.370 nan 0.000 0.529 279 Q N -0.137 119.664 119.800 0.003 0.000 2.376 279 Q HA 0.297 4.637 4.340 0.000 0.000 0.206 279 Q C 1.315 177.301 176.000 -0.023 0.000 0.921 279 Q CA 0.932 56.728 55.803 -0.013 0.000 0.911 279 Q CB 1.064 29.787 28.738 -0.025 0.000 1.032 279 Q HN 0.461 nan 8.270 nan 0.000 0.510 280 G N 0.073 108.860 108.800 -0.020 0.000 2.301 280 G HA2 -0.166 3.794 3.960 0.000 0.000 0.194 280 G HA3 -0.166 3.794 3.960 0.000 0.000 0.194 280 G C -1.197 173.630 174.900 -0.122 0.000 1.266 280 G CA -0.429 44.649 45.100 -0.037 0.000 1.210 280 G HN -0.011 nan 8.290 nan 0.000 0.524 281 V N 1.123 120.911 119.914 -0.211 0.000 2.364 281 V HA 0.588 4.708 4.120 0.000 0.000 0.272 281 V C 0.337 176.245 176.094 -0.310 0.000 1.036 281 V CA -0.461 61.570 62.300 -0.447 0.000 0.880 281 V CB 0.915 32.455 31.823 -0.473 0.000 0.991 281 V HN 0.818 nan 8.190 nan 0.000 0.460 282 V N 6.022 125.750 119.914 -0.311 0.000 2.555 282 V HA 0.633 4.753 4.120 0.000 0.000 0.302 282 V C -0.155 175.845 176.094 -0.156 0.000 1.038 282 V CA -0.940 61.249 62.300 -0.185 0.000 0.887 282 V CB 2.236 33.986 31.823 -0.121 0.000 0.991 282 V HN 0.705 nan 8.190 nan 0.000 0.434 283 R N 3.453 123.882 120.500 -0.117 0.000 2.320 283 R HA 0.468 4.808 4.340 0.000 0.000 0.319 283 R C -2.743 173.529 176.300 -0.046 0.000 0.969 283 R CA -2.132 53.925 56.100 -0.072 0.000 0.857 283 R CB 1.439 31.708 30.300 -0.051 0.000 1.160 283 R HN 0.473 nan 8.270 nan 0.000 0.491 284 P HA 0.086 nan 4.420 nan 0.000 0.267 284 P C -0.446 176.853 177.300 -0.002 0.000 1.200 284 P CA 0.246 63.337 63.100 -0.015 0.000 0.772 284 P CB 0.703 32.394 31.700 -0.014 0.000 0.855 285 S N 1.126 116.831 115.700 0.007 0.000 2.621 285 S HA 0.466 4.936 4.470 0.000 0.000 0.302 285 S C -0.039 174.552 174.600 -0.014 0.000 1.093 285 S CA -0.743 57.468 58.200 0.019 0.000 1.017 285 S CB 0.600 63.840 63.200 0.068 0.000 1.077 285 S HN 0.237 nan 8.310 nan 0.000 0.517 286 L N 2.408 123.617 121.223 -0.023 0.000 2.456 286 L HA 0.169 4.509 4.340 0.000 0.000 0.272 286 L C 1.255 178.090 176.870 -0.059 0.000 1.189 286 L CA 0.014 54.826 54.840 -0.046 0.000 0.846 286 L CB 0.334 42.357 42.059 -0.060 0.000 1.111 286 L HN 0.594 nan 8.230 nan 0.000 0.475 287 Q N 0.906 120.668 119.800 -0.063 0.000 2.281 287 Q HA 0.181 4.521 4.340 0.000 0.000 0.215 287 Q C -0.209 175.757 176.000 -0.057 0.000 0.867 287 Q CA 0.116 55.878 55.803 -0.068 0.000 0.940 287 Q CB 0.952 29.652 28.738 -0.064 0.000 1.111 287 Q HN 0.786 nan 8.270 nan 0.000 0.513 288 S N -1.175 114.489 115.700 -0.059 0.000 2.570 288 S HA 0.348 4.819 4.470 0.000 0.000 0.270 288 S C 0.527 175.116 174.600 -0.018 0.000 1.149 288 S CA -0.829 57.336 58.200 -0.058 0.000 0.837 288 S CB 0.192 63.268 63.200 -0.206 0.000 1.124 288 S HN 0.103 nan 8.310 nan 0.000 0.465 289 F N 0.831 120.835 119.950 0.090 0.000 2.216 289 F HA 0.238 4.765 4.527 0.000 0.000 0.300 289 F C 1.952 177.954 175.800 0.337 0.000 1.085 289 F CA 1.299 59.437 58.000 0.230 0.000 1.326 289 F CB -1.164 37.989 39.000 0.255 0.000 1.027 289 F HN 0.698 nan 8.300 nan 0.000 0.497 290 G N 0.122 108.525 108.800 -0.661 0.000 2.421 290 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 290 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 290 G C 1.551 176.424 174.900 -0.045 0.000 1.143 290 G CA 0.594 45.492 45.100 -0.337 0.000 0.784 290 G HN 0.337 nan 8.290 nan 0.000 0.541 291 E N 0.385 120.518 120.200 -0.111 0.000 2.112 291 E HA -0.044 4.306 4.350 0.000 0.000 0.190 291 E C 2.550 179.119 176.600 -0.051 0.000 0.979 291 E CA 0.590 56.956 56.400 -0.057 0.000 0.814 291 E CB -0.126 29.525 29.700 -0.081 0.000 0.762 291 E HN 0.326 nan 8.360 nan 0.000 0.460 292 R N 0.248 120.684 120.500 -0.108 0.000 2.075 292 R HA -0.076 4.264 4.340 0.000 0.000 0.232 292 R C 1.255 177.312 176.300 -0.405 0.000 1.126 292 R CA 1.281 57.190 56.100 -0.318 0.000 0.963 292 R CB -0.415 29.592 30.300 -0.489 0.000 0.858 292 R HN 0.064 nan 8.270 nan 0.000 0.435 293 F N 0.078 120.082 119.950 0.089 0.000 2.668 293 F HA 0.260 4.787 4.527 0.000 0.000 0.301 293 F C 1.087 176.932 175.800 0.075 0.000 1.106 293 F CA -0.440 57.552 58.000 -0.013 0.000 1.289 293 F CB 0.034 38.878 39.000 -0.261 0.000 1.006 293 F HN 0.094 nan 8.300 nan 0.000 0.535 294 D N 0.541 121.135 120.400 0.323 0.000 2.126 294 D HA -0.215 4.425 4.640 0.000 0.000 0.190 294 D C 2.066 178.500 176.300 0.224 0.000 1.001 294 D CA 2.425 56.642 54.000 0.362 0.000 0.841 294 D CB 0.200 41.128 40.800 0.213 0.000 0.949 294 D HN 0.149 nan 8.370 nan 0.000 0.446 295 T N -0.415 114.212 114.554 0.122 0.000 2.746 295 T HA -0.101 4.249 4.350 0.000 0.000 0.267 295 T C 1.993 176.742 174.700 0.082 0.000 1.039 295 T CA 1.516 63.652 62.100 0.059 0.000 1.142 295 T CB -0.629 68.278 68.868 0.064 0.000 0.866 295 T HN 0.300 nan 8.240 nan 0.000 0.444 296 A N 1.088 123.986 122.820 0.131 0.000 1.908 296 A HA -0.033 4.287 4.320 0.000 0.000 0.218 296 A C 1.966 179.559 177.584 0.015 0.000 1.181 296 A CA 1.351 53.451 52.037 0.106 0.000 0.627 296 A CB -1.012 18.073 19.000 0.142 0.000 0.818 296 A HN 0.420 nan 8.150 nan 0.000 0.445 297 F N 0.674 120.707 119.950 0.139 0.000 2.134 297 F HA -0.126 4.401 4.527 0.000 0.000 0.299 297 F C 2.770 178.591 175.800 0.035 0.000 1.097 297 F CA 1.753 59.836 58.000 0.139 0.000 1.264 297 F CB -1.129 37.989 39.000 0.197 0.000 1.001 297 F HN 0.151 nan 8.300 nan 0.000 0.479 298 T N -0.679 113.911 114.554 0.060 0.000 2.701 298 T HA -0.160 4.190 4.350 0.000 0.000 0.263 298 T C 1.503 176.158 174.700 -0.075 0.000 1.040 298 T CA 1.640 63.646 62.100 -0.156 0.000 1.147 298 T CB -0.364 68.279 68.868 -0.375 0.000 0.865 298 T HN 0.103 nan 8.240 nan 0.000 0.426 299 D N 1.261 121.632 120.400 -0.048 0.000 2.144 299 D HA -0.109 4.531 4.640 0.000 0.000 0.199 299 D C 2.274 178.456 176.300 -0.196 0.000 0.984 299 D CA 1.204 55.184 54.000 -0.032 0.000 0.834 299 D CB -0.322 40.532 40.800 0.088 0.000 0.955 299 D HN 0.738 nan 8.370 nan 0.000 0.465 300 E N 0.438 120.352 120.200 -0.477 0.000 2.107 300 E HA -0.098 4.252 4.350 0.000 0.000 0.191 300 E C 2.013 178.458 176.600 -0.257 0.000 0.982 300 E CA 0.816 56.688 56.400 -0.880 0.000 0.809 300 E CB -0.340 28.825 29.700 -0.892 0.000 0.756 300 E HN 0.027 nan 8.360 nan 0.000 0.459 301 V N 1.097 120.901 119.914 -0.183 0.000 2.427 301 V HA -0.239 3.881 4.120 0.000 0.000 0.248 301 V C 2.577 178.688 176.094 0.029 0.000 1.051 301 V CA 2.013 64.202 62.300 -0.186 0.000 1.048 301 V CB -0.553 31.093 31.823 -0.294 0.000 0.666 301 V HN 0.267 nan 8.190 nan 0.000 0.456 302 Q N 0.626 120.424 119.800 -0.003 0.000 2.084 302 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 302 Q C 1.836 177.880 176.000 0.073 0.000 0.978 302 Q CA 2.349 58.174 55.803 0.036 0.000 0.844 302 Q CB -0.505 28.243 28.738 0.017 0.000 0.898 302 Q HN 0.694 nan 8.270 nan 0.000 0.426 303 D N -1.160 119.291 120.400 0.086 0.000 2.117 303 D HA -0.183 4.457 4.640 0.000 0.000 0.197 303 D C 1.523 177.928 176.300 0.176 0.000 0.987 303 D CA 1.186 55.279 54.000 0.155 0.000 0.829 303 D CB -0.321 40.641 40.800 0.271 0.000 0.961 303 D HN 0.361 nan 8.370 nan 0.000 0.460 304 F N 0.410 120.400 119.950 0.067 0.000 2.102 304 F HA -0.160 4.367 4.527 0.000 0.000 0.298 304 F C 2.081 177.912 175.800 0.051 0.000 1.105 304 F CA 1.192 59.243 58.000 0.085 0.000 1.239 304 F CB -0.532 38.542 39.000 0.124 0.000 0.991 304 F HN -0.105 nan 8.300 nan 0.000 0.474 305 V N 1.286 121.194 119.914 -0.010 0.000 2.287 305 V HA -0.349 3.771 4.120 0.000 0.000 0.248 305 V C 2.250 178.266 176.094 -0.130 0.000 1.053 305 V CA 2.221 64.458 62.300 -0.105 0.000 1.027 305 V CB -0.901 30.963 31.823 0.069 0.000 0.646 305 V HN 0.394 nan 8.190 nan 0.000 0.447 306 N N 0.726 119.397 118.700 -0.047 0.000 2.104 306 N HA -0.152 4.588 4.740 0.000 0.000 0.190 306 N C 1.664 177.137 175.510 -0.062 0.000 1.024 306 N CA 1.474 54.505 53.050 -0.031 0.000 0.853 306 N CB -0.638 37.859 38.487 0.018 0.000 1.008 306 N HN 0.466 nan 8.380 nan 0.000 0.424 307 N N 0.706 119.356 118.700 -0.083 0.000 2.120 307 N HA -0.081 4.659 4.740 0.000 0.000 0.188 307 N C 1.881 177.295 175.510 -0.160 0.000 1.024 307 N CA 0.569 53.565 53.050 -0.089 0.000 0.852 307 N CB -0.545 37.916 38.487 -0.044 0.000 1.003 307 N HN 0.047 nan 8.380 nan 0.000 0.424 308 V N 1.411 121.138 119.914 -0.312 0.000 2.343 308 V HA -0.167 3.953 4.120 0.000 0.000 0.247 308 V C 2.233 178.237 176.094 -0.150 0.000 1.051 308 V CA 1.185 63.312 62.300 -0.287 0.000 1.036 308 V CB -0.416 31.143 31.823 -0.440 0.000 0.654 308 V HN 0.216 nan 8.190 nan 0.000 0.451 309 I N -0.177 120.319 120.570 -0.124 0.000 2.142 309 I HA -0.195 3.975 4.170 0.000 0.000 0.240 309 I C 2.267 178.356 176.117 -0.045 0.000 1.078 309 I CA 1.423 62.683 61.300 -0.068 0.000 1.343 309 I CB -0.365 37.605 38.000 -0.049 0.000 1.046 309 I HN 0.131 nan 8.210 nan 0.000 0.405 310 V N 0.528 120.418 119.914 -0.040 0.000 2.871 310 V HA 0.053 4.173 4.120 0.000 0.000 0.256 310 V C 1.294 177.377 176.094 -0.019 0.000 1.082 310 V CA 1.043 63.331 62.300 -0.020 0.000 1.105 310 V CB -0.958 30.860 31.823 -0.008 0.000 0.713 310 V HN 0.745 nan 8.190 nan 0.000 0.473 311 G N 1.262 110.043 108.800 -0.032 0.000 2.401 311 G HA2 -0.260 3.700 3.960 0.000 0.000 0.283 311 G HA3 -0.260 3.700 3.960 0.000 0.000 0.283 311 G C -0.215 174.682 174.900 -0.005 0.000 1.117 311 G CA 0.439 45.526 45.100 -0.021 0.000 1.051 311 G HN 0.607 nan 8.290 nan 0.000 0.510 312 K N 0.046 120.443 120.400 -0.005 0.000 2.482 312 K HA 0.466 4.787 4.320 0.000 0.000 0.251 312 K C 0.162 176.781 176.600 0.032 0.000 0.936 312 K CA -0.923 55.374 56.287 0.017 0.000 0.791 312 K CB 1.054 33.566 32.500 0.021 0.000 1.213 312 K HN 0.123 nan 8.250 nan 0.000 0.428 313 Q N 3.869 123.699 119.800 0.051 0.000 2.327 313 Q HA 0.229 4.569 4.340 0.000 0.000 0.254 313 Q C -2.081 173.969 176.000 0.085 0.000 0.952 313 Q CA -1.635 54.214 55.803 0.078 0.000 0.884 313 Q CB 0.727 29.516 28.738 0.085 0.000 1.224 313 Q HN 0.549 nan 8.270 nan 0.000 0.422 314 P HA -0.012 nan 4.420 nan 0.000 0.272 314 P C 0.399 177.748 177.300 0.081 0.000 1.240 314 P CA -0.046 63.124 63.100 0.117 0.000 0.791 314 P CB 0.990 32.782 31.700 0.154 0.000 0.978 315 E N 0.464 120.694 120.200 0.051 0.000 2.051 315 E HA -0.075 4.275 4.350 0.000 0.000 0.192 315 E C 0.041 176.650 176.600 0.014 0.000 0.991 315 E CA 0.826 57.235 56.400 0.015 0.000 0.799 315 E CB -0.046 29.632 29.700 -0.037 0.000 0.748 315 E HN 0.149 nan 8.360 nan 0.000 0.449 316 V N 3.383 123.303 119.914 0.010 0.000 2.403 316 V HA -0.010 4.110 4.120 0.000 0.000 0.265 316 V C 0.698 176.851 176.094 0.098 0.000 1.034 316 V CA 0.489 62.814 62.300 0.041 0.000 1.036 316 V CB 0.054 31.923 31.823 0.076 0.000 1.032 316 V HN 0.348 nan 8.190 nan 0.000 0.478 317 T N 2.325 116.939 114.554 0.099 0.000 2.770 317 T HA 0.324 4.674 4.350 0.000 0.000 0.281 317 T C 1.281 176.078 174.700 0.160 0.000 0.981 317 T CA -0.427 61.747 62.100 0.123 0.000 0.955 317 T CB 1.394 70.314 68.868 0.087 0.000 1.060 317 T HN 0.135 nan 8.240 nan 0.000 0.531 318 V N 0.673 120.680 119.914 0.154 0.000 2.407 318 V HA -0.100 4.020 4.120 0.000 0.000 0.248 318 V C 2.566 178.720 176.094 0.099 0.000 1.055 318 V CA 2.231 64.607 62.300 0.126 0.000 1.049 318 V CB -1.227 30.598 31.823 0.004 0.000 0.662 318 V HN 1.043 nan 8.190 nan 0.000 0.455 319 D N 0.302 120.748 120.400 0.077 0.000 2.149 319 D HA -0.217 4.423 4.640 0.000 0.000 0.198 319 D C 1.803 178.152 176.300 0.082 0.000 0.990 319 D CA 1.427 55.466 54.000 0.065 0.000 0.839 319 D CB -0.124 40.705 40.800 0.047 0.000 0.948 319 D HN 0.411 nan 8.370 nan 0.000 0.460 320 D N -0.723 119.736 120.400 0.100 0.000 2.144 320 D HA -0.085 4.555 4.640 0.000 0.000 0.199 320 D C 2.060 178.470 176.300 0.183 0.000 0.984 320 D CA 1.341 55.404 54.000 0.105 0.000 0.834 320 D CB -0.525 40.331 40.800 0.094 0.000 0.955 320 D HN 0.394 nan 8.370 nan 0.000 0.465 321 G N 0.693 109.642 108.800 0.249 0.000 2.403 321 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 321 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 321 G C 1.832 176.854 174.900 0.203 0.000 1.154 321 G CA 0.078 45.358 45.100 0.299 0.000 0.784 321 G HN 0.229 nan 8.290 nan 0.000 0.538 322 I N 0.363 121.022 120.570 0.148 0.000 2.163 322 I HA -0.139 4.031 4.170 0.000 0.000 0.240 322 I C 2.809 179.009 176.117 0.138 0.000 1.081 322 I CA 1.212 62.595 61.300 0.138 0.000 1.353 322 I CB -0.162 37.897 38.000 0.099 0.000 1.054 322 I HN 0.083 nan 8.210 nan 0.000 0.407 323 K N 0.949 121.409 120.400 0.100 0.000 2.032 323 K HA -0.186 4.134 4.320 0.000 0.000 0.209 323 K C 2.274 178.923 176.600 0.082 0.000 1.048 323 K CA 1.675 58.005 56.287 0.071 0.000 0.927 323 K CB -0.370 32.156 32.500 0.044 0.000 0.712 323 K HN 0.322 nan 8.250 nan 0.000 0.441 324 A N 1.325 124.200 122.820 0.091 0.000 1.908 324 A HA -0.175 4.145 4.320 0.000 0.000 0.218 324 A C 2.113 179.772 177.584 0.126 0.000 1.181 324 A CA 1.319 53.405 52.037 0.082 0.000 0.627 324 A CB -0.528 18.519 19.000 0.078 0.000 0.818 324 A HN 0.250 nan 8.150 nan 0.000 0.445 325 L N -0.413 120.908 121.223 0.164 0.000 2.093 325 L HA -0.088 4.252 4.340 0.000 0.000 0.208 325 L C 2.212 179.207 176.870 0.208 0.000 1.085 325 L CA 2.041 56.977 54.840 0.160 0.000 0.755 325 L CB -0.390 41.759 42.059 0.149 0.000 0.904 325 L HN 0.316 nan 8.230 nan 0.000 0.435 326 K N -0.514 120.031 120.400 0.242 0.000 2.057 326 K HA -0.099 4.221 4.320 0.000 0.000 0.206 326 K C 2.061 178.745 176.600 0.139 0.000 1.050 326 K CA 1.819 58.255 56.287 0.249 0.000 0.935 326 K CB -0.267 32.293 32.500 0.099 0.000 0.715 326 K HN 0.333 nan 8.250 nan 0.000 0.439 327 I N 1.091 121.711 120.570 0.084 0.000 2.226 327 I HA -0.267 3.903 4.170 0.000 0.000 0.245 327 I C 2.510 178.643 176.117 0.027 0.000 1.100 327 I CA 1.074 62.397 61.300 0.038 0.000 1.374 327 I CB -0.378 37.637 38.000 0.026 0.000 1.057 327 I HN 0.126 nan 8.210 nan 0.000 0.413 328 A N 0.897 123.758 122.820 0.069 0.000 1.877 328 A HA -0.225 4.095 4.320 0.000 0.000 0.216 328 A C 2.326 179.942 177.584 0.053 0.000 1.186 328 A CA 1.686 53.775 52.037 0.087 0.000 0.620 328 A CB -0.485 18.595 19.000 0.133 0.000 0.822 328 A HN 0.316 nan 8.150 nan 0.000 0.443 329 K N -0.414 120.040 120.400 0.089 0.000 2.283 329 K HA 0.004 4.324 4.320 0.000 0.000 0.202 329 K C 2.138 178.763 176.600 0.042 0.000 1.048 329 K CA 0.845 57.184 56.287 0.088 0.000 0.948 329 K CB -0.237 32.358 32.500 0.160 0.000 0.742 329 K HN 0.467 nan 8.250 nan 0.000 0.458 330 A N 0.742 123.571 122.820 0.015 0.000 1.968 330 A HA -0.131 4.189 4.320 0.000 0.000 0.217 330 A C 2.301 179.789 177.584 -0.161 0.000 1.169 330 A CA 1.074 53.087 52.037 -0.040 0.000 0.638 330 A CB -0.648 18.336 19.000 -0.026 0.000 0.812 330 A HN 0.363 nan 8.150 nan 0.000 0.446 331 C N -1.400 117.718 119.300 -0.303 0.000 2.457 331 C HA -0.038 4.422 4.460 0.000 0.000 0.278 331 C C 2.777 177.241 174.990 -0.876 0.000 1.309 331 C CA 1.259 59.858 59.018 -0.699 0.000 1.735 331 C CB -0.938 26.166 27.740 -1.060 0.000 1.992 331 C HN 0.731 nan 8.230 nan 0.000 0.493 332 Q N 1.049 120.543 119.800 -0.510 0.000 2.079 332 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 332 Q C 2.225 178.188 176.000 -0.062 0.000 0.974 332 Q CA 1.657 57.399 55.803 -0.102 0.000 0.840 332 Q CB -0.514 28.313 28.738 0.148 0.000 0.898 332 Q HN 0.725 nan 8.270 nan 0.000 0.430 333 Q N -0.894 118.868 119.800 -0.063 0.000 2.084 333 Q HA -0.168 4.173 4.340 0.000 0.000 0.202 333 Q C 2.095 178.066 176.000 -0.048 0.000 0.978 333 Q CA 1.611 57.400 55.803 -0.023 0.000 0.844 333 Q CB -0.334 28.405 28.738 0.002 0.000 0.898 333 Q HN 0.435 nan 8.270 nan 0.000 0.426 334 S N -0.433 115.207 115.700 -0.101 0.000 2.370 334 S HA -0.192 4.278 4.470 0.000 0.000 0.226 334 S C 1.875 176.421 174.600 -0.089 0.000 1.033 334 S CA 1.336 59.488 58.200 -0.080 0.000 1.011 334 S CB -0.298 62.836 63.200 -0.111 0.000 0.852 334 S HN 0.536 nan 8.310 nan 0.000 0.457 335 A N 1.631 124.361 122.820 -0.150 0.000 1.897 335 A HA -0.027 4.293 4.320 0.000 0.000 0.215 335 A C 1.980 179.503 177.584 -0.102 0.000 1.181 335 A CA 1.595 53.543 52.037 -0.149 0.000 0.620 335 A CB -0.750 18.169 19.000 -0.136 0.000 0.821 335 A HN 0.613 nan 8.150 nan 0.000 0.443 336 N N 0.377 119.049 118.700 -0.046 0.000 2.216 336 N HA -0.084 4.656 4.740 0.000 0.000 0.183 336 N C 1.598 177.119 175.510 0.019 0.000 1.017 336 N CA 1.684 54.742 53.050 0.013 0.000 0.861 336 N CB -0.459 38.067 38.487 0.065 0.000 0.986 336 N HN 0.775 nan 8.380 nan 0.000 0.428 337 I N -3.793 116.784 120.570 0.010 0.000 3.603 337 I HA 0.342 4.512 4.170 0.000 0.000 0.297 337 I C 0.947 177.078 176.117 0.023 0.000 1.269 337 I CA 0.305 61.616 61.300 0.019 0.000 1.361 337 I CB -0.248 37.763 38.000 0.019 0.000 1.063 337 I HN 0.004 nan 8.210 nan 0.000 0.448 338 G N 2.072 110.885 108.800 0.021 0.000 2.249 338 G HA2 -0.292 3.668 3.960 0.000 0.000 0.273 338 G HA3 -0.292 3.668 3.960 0.000 0.000 0.273 338 G C -0.085 174.863 174.900 0.079 0.000 1.036 338 G CA 0.596 45.725 45.100 0.048 0.000 0.824 338 G HN 0.614 nan 8.290 nan 0.000 0.504 339 K N -1.475 118.972 120.400 0.078 0.000 2.480 339 K HA 0.665 4.985 4.320 0.000 0.000 0.258 339 K C -0.365 176.295 176.600 0.099 0.000 0.990 339 K CA -1.317 55.013 56.287 0.072 0.000 0.857 339 K CB 1.628 34.148 32.500 0.034 0.000 1.384 339 K HN 0.010 nan 8.250 nan 0.000 0.446 340 L N 1.736 122.999 121.223 0.066 0.000 2.453 340 L HA 0.166 4.506 4.340 0.000 0.000 0.272 340 L C -0.879 176.009 176.870 0.030 0.000 1.182 340 L CA 0.208 55.083 54.840 0.058 0.000 0.858 340 L CB 1.051 43.106 42.059 -0.007 0.000 1.120 340 L HN 0.303 nan 8.230 nan 0.000 0.474 341 V N 3.851 123.780 119.914 0.024 0.000 2.409 341 V HA 0.321 4.441 4.120 0.000 0.000 0.291 341 V C -0.689 175.402 176.094 -0.005 0.000 1.020 341 V CA -1.013 61.287 62.300 0.001 0.000 0.848 341 V CB 1.716 33.531 31.823 -0.013 0.000 0.990 341 V HN 0.607 nan 8.190 nan 0.000 0.430 342 D N 4.684 125.079 120.400 -0.009 0.000 2.312 342 D HA 0.421 5.061 4.640 0.000 0.000 0.252 342 D C -0.037 176.252 176.300 -0.018 0.000 1.150 342 D CA 0.146 54.139 54.000 -0.012 0.000 0.870 342 D CB 1.398 42.190 40.800 -0.013 0.000 1.153 342 D HN 0.353 nan 8.370 nan 0.000 0.457 343 I N 1.709 122.268 120.570 -0.018 0.000 2.365 343 I HA 0.354 4.524 4.170 0.000 0.000 0.291 343 I C 0.851 176.952 176.117 -0.027 0.000 1.004 343 I CA -0.445 60.841 61.300 -0.023 0.000 1.311 343 I CB 0.911 38.900 38.000 -0.018 0.000 1.401 343 I HN 0.252 nan 8.210 nan 0.000 0.491 344 Q N 7.304 127.080 119.800 -0.040 0.000 2.325 344 Q HA 0.762 5.102 4.340 0.000 0.000 0.270 344 Q C -1.226 174.742 176.000 -0.053 0.000 1.020 344 Q CA -0.535 55.242 55.803 -0.043 0.000 0.785 344 Q CB 2.040 30.750 28.738 -0.047 0.000 1.259 344 Q HN 0.688 nan 8.270 nan 0.000 0.452 345 L N 0.000 121.200 121.223 -0.038 0.000 2.949 345 L HA 0.000 4.340 4.340 0.000 0.000 0.249 345 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 345 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 345 L HN 0.000 nan 8.230 nan 0.000 0.502