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 3ijr_1_H DATA FIRST_RESID 0 DATA SEQUENCE AXPQQKNFVT XPAQHQNKQP GIESLXNPLP QFEDPNYKGS EKLKGKNVLI DATA SEQUENCE TGGDSGIGRA VSIAFAKEGA NIAIAYLDEE GDANETKQYV EKEGVKCVLL DATA SEQUENCE PGDLSDEQHC KDIVQETVRQ LGSLNILVNN VAQQYPQQGL EYITAEQLEK DATA SEQUENCE TFRINIFSYF HVTKAALSHL KQGDVIINTA SIVAYEGNET LIDYSATKGA DATA SEQUENCE IVAFTRSLSQ SLVQKGIRVN GVAPGPIWTP LIPSSFDEKK VSQFGSNVPX DATA SEQUENCE QRPGQPYELA PAYVYLASSD SSYVTGQXIH VNGGVIVNG 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.558 177.584 -0.043 0.000 1.274 0 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 0 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 Q N 0.575 120.419 119.800 0.074 0.000 2.280 3 Q HA 0.021 4.360 4.340 -0.001 0.000 0.201 3 Q C 0.997 177.152 176.000 0.258 0.000 0.890 3 Q CA 0.396 56.278 55.803 0.131 0.000 0.947 3 Q CB 0.724 29.542 28.738 0.133 0.000 1.081 3 Q HN 0.493 nan 8.270 nan 0.000 0.502 4 Q N 1.103 121.025 119.800 0.204 0.000 2.045 4 Q HA -0.141 4.199 4.340 -0.001 0.000 0.206 4 Q C 1.505 177.637 176.000 0.220 0.000 0.991 4 Q CA 1.521 57.437 55.803 0.187 0.000 0.851 4 Q CB -0.082 28.724 28.738 0.114 0.000 0.911 4 Q HN 0.228 nan 8.270 nan 0.000 0.418 5 K N 0.157 120.658 120.400 0.169 0.000 2.504 5 K HA -0.007 4.313 4.320 -0.001 0.000 0.195 5 K C 0.992 177.658 176.600 0.109 0.000 1.036 5 K CA 0.409 56.772 56.287 0.127 0.000 0.984 5 K CB 0.091 32.660 32.500 0.116 0.000 0.788 5 K HN 0.169 nan 8.250 nan 0.000 0.488 6 N N 0.279 119.055 118.700 0.127 0.000 2.446 6 N HA -0.020 4.720 4.740 -0.001 0.000 0.179 6 N C -0.130 175.365 175.510 -0.024 0.000 1.054 6 N CA 0.465 53.528 53.050 0.022 0.000 0.905 6 N CB 0.088 38.548 38.487 -0.045 0.000 0.973 6 N HN 0.037 nan 8.380 nan 0.000 0.448 7 F N 0.729 120.643 119.950 -0.060 0.000 2.519 7 F HA -0.017 4.510 4.527 -0.000 0.000 0.375 7 F C 1.747 177.492 175.800 -0.091 0.000 1.084 7 F CA -0.383 57.565 58.000 -0.087 0.000 1.147 7 F CB 0.664 39.580 39.000 -0.139 0.000 1.088 7 F HN -0.231 nan 8.300 nan 0.000 0.555 8 V N 1.567 121.493 119.914 0.021 0.000 2.407 8 V HA -0.182 3.938 4.120 -0.001 0.000 0.248 8 V C 1.123 177.218 176.094 0.002 0.000 1.055 8 V CA 2.086 64.384 62.300 -0.003 0.000 1.049 8 V CB -0.867 30.940 31.823 -0.027 0.000 0.662 8 V HN 0.915 nan 8.190 nan 0.000 0.455 12 A N 2.433 125.302 122.820 0.082 0.000 2.491 12 A HA 0.532 4.851 4.320 -0.001 0.000 0.261 12 A C 0.115 177.768 177.584 0.115 0.000 1.101 12 A CA 0.625 52.717 52.037 0.093 0.000 0.772 12 A CB -0.117 18.923 19.000 0.067 0.000 1.043 12 A HN 0.520 nan 8.150 nan 0.000 0.501 13 Q N 1.513 121.402 119.800 0.148 0.000 2.578 13 Q HA 0.618 4.958 4.340 -0.001 0.000 0.284 13 Q C -1.468 174.650 176.000 0.196 0.000 0.960 13 Q CA -0.914 54.980 55.803 0.152 0.000 0.809 13 Q CB 1.341 30.169 28.738 0.151 0.000 1.462 13 Q HN 0.870 nan 8.270 nan 0.000 0.392 14 H N -0.310 118.780 119.070 0.034 0.000 3.123 14 H HA 0.321 4.876 4.556 -0.001 0.000 0.346 14 H C -1.803 173.518 175.328 -0.012 0.000 1.138 14 H CA -0.143 55.910 56.048 0.010 0.000 1.273 14 H CB 2.192 31.967 29.762 0.021 0.000 1.926 14 H HN 0.649 nan 8.280 nan 0.000 0.524 15 Q N 3.042 122.469 119.800 -0.621 0.000 2.282 15 Q HA 0.286 4.626 4.340 -0.001 0.000 0.260 15 Q C 0.178 175.798 176.000 -0.634 0.000 0.964 15 Q CA -1.021 54.513 55.803 -0.449 0.000 0.880 15 Q CB 1.422 29.983 28.738 -0.294 0.000 1.286 15 Q HN 0.623 nan 8.270 nan 0.000 0.445 16 N N 1.362 119.894 118.700 -0.279 0.000 2.457 16 N HA -0.062 4.678 4.740 -0.001 0.000 0.180 16 N C -0.263 175.200 175.510 -0.079 0.000 1.050 16 N CA 0.813 53.793 53.050 -0.116 0.000 0.906 16 N CB 0.216 38.703 38.487 0.002 0.000 0.968 16 N HN 0.411 nan 8.380 nan 0.000 0.445 17 K N 0.241 120.577 120.400 -0.105 0.000 2.316 17 K HA 0.363 4.682 4.320 -0.001 0.000 0.251 17 K C -0.833 175.718 176.600 -0.083 0.000 0.934 17 K CA -0.768 55.484 56.287 -0.058 0.000 0.802 17 K CB 2.013 34.491 32.500 -0.038 0.000 1.171 17 K HN -0.157 nan 8.250 nan 0.000 0.426 18 Q N 3.489 123.267 119.800 -0.037 0.000 2.365 18 Q HA 0.508 4.848 4.340 -0.001 0.000 0.269 18 Q C -2.255 173.736 176.000 -0.015 0.000 1.061 18 Q CA -2.446 53.319 55.803 -0.063 0.000 0.816 18 Q CB 1.575 30.259 28.738 -0.089 0.000 1.325 18 Q HN 0.635 nan 8.270 nan 0.000 0.446 19 P HA 0.100 nan 4.420 nan 0.000 0.271 19 P C -0.115 177.124 177.300 -0.102 0.000 1.216 19 P CA -0.027 63.026 63.100 -0.078 0.000 0.776 19 P CB 0.641 32.315 31.700 -0.044 0.000 0.881 20 G N 2.667 111.377 108.800 -0.149 0.000 2.664 20 G HA2 0.336 4.296 3.960 -0.001 0.000 0.242 20 G HA3 0.336 4.296 3.960 -0.001 0.000 0.242 20 G C -0.315 174.496 174.900 -0.149 0.000 1.225 20 G CA -0.455 44.541 45.100 -0.173 0.000 0.849 20 G HN 0.438 nan 8.290 nan 0.000 0.581 21 I N 0.648 121.129 120.570 -0.149 0.000 2.362 21 I HA 0.213 4.383 4.170 -0.001 0.000 0.289 21 I C 1.036 177.066 176.117 -0.145 0.000 0.994 21 I CA -0.492 60.732 61.300 -0.127 0.000 1.158 21 I CB 1.371 39.314 38.000 -0.096 0.000 1.315 21 I HN 0.877 nan 8.210 nan 0.000 0.451 22 E N 3.513 123.626 120.200 -0.145 0.000 2.106 22 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 22 E C 1.766 178.309 176.600 -0.094 0.000 0.984 22 E CA 1.520 57.832 56.400 -0.148 0.000 0.806 22 E CB 0.459 30.071 29.700 -0.146 0.000 0.750 22 E HN 0.739 nan 8.360 nan 0.000 0.458 23 S N -0.008 115.650 115.700 -0.068 0.000 2.469 23 S HA -0.070 4.400 4.470 -0.001 0.000 0.238 23 S C 1.097 175.681 174.600 -0.026 0.000 0.998 23 S CA 0.279 58.461 58.200 -0.030 0.000 0.957 23 S CB -0.313 62.872 63.200 -0.025 0.000 0.764 23 S HN 0.121 nan 8.310 nan 0.000 0.514 27 P HA 0.300 nan 4.420 nan 0.000 0.276 27 P C -0.085 177.315 177.300 0.166 0.000 1.252 27 P CA -0.501 62.521 63.100 -0.130 0.000 0.802 27 P CB 1.194 32.531 31.700 -0.605 0.000 1.035 28 L N 2.095 123.388 121.223 0.117 0.000 2.453 28 L HA 0.172 4.512 4.340 -0.001 0.000 0.272 28 L C -1.852 175.134 176.870 0.193 0.000 1.182 28 L CA -1.704 53.216 54.840 0.134 0.000 0.858 28 L CB -0.575 41.558 42.059 0.123 0.000 1.120 28 L HN 0.232 nan 8.230 nan 0.000 0.474 29 P HA -0.066 nan 4.420 nan 0.000 0.267 29 P C -0.922 176.504 177.300 0.210 0.000 1.200 29 P CA -0.064 63.192 63.100 0.259 0.000 0.772 29 P CB 0.388 32.153 31.700 0.108 0.000 0.855 30 Q N 2.732 122.642 119.800 0.184 0.000 2.361 30 Q HA 0.162 4.502 4.340 -0.001 0.000 0.250 30 Q C -0.095 175.964 176.000 0.098 0.000 1.023 30 Q CA -0.247 55.577 55.803 0.036 0.000 0.915 30 Q CB -0.132 28.671 28.738 0.109 0.000 1.238 30 Q HN 0.452 nan 8.270 nan 0.000 0.451 31 F N 1.735 121.693 119.950 0.013 0.000 2.749 31 F HA 0.416 4.942 4.527 -0.000 0.000 0.300 31 F C 0.138 175.906 175.800 -0.053 0.000 1.103 31 F CA -0.622 57.360 58.000 -0.029 0.000 1.342 31 F CB 0.390 39.302 39.000 -0.146 0.000 1.098 31 F HN 0.364 nan 8.300 nan 0.000 0.586 32 E N 1.193 121.096 120.200 -0.496 0.000 2.293 32 E HA 0.175 4.525 4.350 -0.001 0.000 0.270 32 E C -1.708 174.614 176.600 -0.465 0.000 0.879 32 E CA -0.873 55.304 56.400 -0.370 0.000 0.756 32 E CB 1.488 30.887 29.700 -0.500 0.000 1.208 32 E HN 0.074 nan 8.360 nan 0.000 0.428 33 D N 5.641 125.829 120.400 -0.354 0.000 2.359 33 D HA 0.188 4.828 4.640 -0.001 0.000 0.230 33 D C -1.576 174.619 176.300 -0.175 0.000 1.118 33 D CA -2.462 51.272 54.000 -0.444 0.000 0.844 33 D CB 1.595 42.292 40.800 -0.172 0.000 1.059 33 D HN 0.227 nan 8.370 nan 0.000 0.493 34 P HA -0.111 nan 4.420 nan 0.000 0.221 34 P C 0.385 177.672 177.300 -0.022 0.000 1.145 34 P CA 0.705 63.748 63.100 -0.094 0.000 0.795 34 P CB 0.429 32.065 31.700 -0.107 0.000 0.775 35 N N -1.694 116.999 118.700 -0.011 0.000 2.336 35 N HA -0.029 4.711 4.740 -0.001 0.000 0.189 35 N C 0.355 175.902 175.510 0.061 0.000 1.113 35 N CA -0.175 52.886 53.050 0.018 0.000 0.858 35 N CB -0.436 38.054 38.487 0.005 0.000 0.970 35 N HN 0.247 nan 8.380 nan 0.000 0.471 36 Y N 2.380 122.671 120.300 -0.014 0.000 2.620 36 Y HA -0.023 4.527 4.550 -0.001 0.000 0.330 36 Y C 0.038 175.955 175.900 0.028 0.000 1.186 36 Y CA 0.411 58.525 58.100 0.023 0.000 1.467 36 Y CB 0.344 38.828 38.460 0.041 0.000 1.262 36 Y HN -0.240 nan 8.280 nan 0.000 0.550 37 K N 5.104 125.228 120.400 -0.460 0.000 2.394 37 K HA 0.415 4.735 4.320 -0.001 0.000 0.260 37 K C 0.052 176.404 176.600 -0.414 0.000 0.967 37 K CA -0.623 55.494 56.287 -0.283 0.000 0.855 37 K CB 1.416 33.810 32.500 -0.176 0.000 1.101 37 K HN 0.897 nan 8.250 nan 0.000 0.433 38 G N 0.286 109.005 108.800 -0.134 0.000 2.606 38 G HA2 0.207 4.167 3.960 -0.001 0.000 0.252 38 G HA3 0.207 4.167 3.960 -0.001 0.000 0.252 38 G C 0.225 175.097 174.900 -0.046 0.000 1.206 38 G CA -0.407 44.677 45.100 -0.025 0.000 0.861 38 G HN 0.602 nan 8.290 nan 0.000 0.561 39 S N -1.675 114.019 115.700 -0.011 0.000 3.041 39 S HA 0.261 4.731 4.470 -0.001 0.000 0.250 39 S C 0.145 174.749 174.600 0.006 0.000 0.898 39 S CA 0.193 58.385 58.200 -0.013 0.000 1.100 39 S CB -0.045 63.137 63.200 -0.031 0.000 1.149 39 S HN 0.799 nan 8.310 nan 0.000 0.540 40 E N 1.017 121.229 120.200 0.020 0.000 2.791 40 E HA -0.237 4.113 4.350 -0.001 0.000 0.271 40 E C 0.736 177.339 176.600 0.004 0.000 1.044 40 E CA 0.822 57.231 56.400 0.016 0.000 0.814 40 E CB -1.421 28.284 29.700 0.009 0.000 1.400 40 E HN 0.643 nan 8.360 nan 0.000 0.423 41 K N -0.003 120.402 120.400 0.009 0.000 2.209 41 K HA -0.071 4.249 4.320 -0.001 0.000 0.204 41 K C 1.451 178.021 176.600 -0.050 0.000 1.048 41 K CA 1.095 57.377 56.287 -0.010 0.000 0.940 41 K CB 0.094 32.602 32.500 0.014 0.000 0.729 41 K HN 0.285 nan 8.250 nan 0.000 0.451 42 L N 0.759 121.947 121.223 -0.058 0.000 3.202 42 L HA 0.173 4.513 4.340 -0.001 0.000 0.278 42 L C -0.090 176.750 176.870 -0.050 0.000 1.268 42 L CA -0.479 54.300 54.840 -0.101 0.000 1.034 42 L CB 0.462 42.394 42.059 -0.212 0.000 1.407 42 L HN -0.031 nan 8.230 nan 0.000 0.581 43 K N 1.490 121.876 120.400 -0.023 0.000 2.466 43 K HA 0.097 4.417 4.320 -0.001 0.000 0.278 43 K C 1.292 177.888 176.600 -0.008 0.000 1.048 43 K CA 1.208 57.492 56.287 -0.006 0.000 1.088 43 K CB 0.204 32.704 32.500 -0.001 0.000 0.884 43 K HN 0.356 nan 8.250 nan 0.000 0.478 44 G N 3.201 112.001 108.800 0.001 0.000 2.212 44 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.266 44 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.266 44 G C -0.160 174.739 174.900 -0.002 0.000 0.978 44 G CA 0.138 45.240 45.100 0.002 0.000 0.632 44 G HN 0.576 nan 8.290 nan 0.000 0.537 45 K N 0.962 121.354 120.400 -0.013 0.000 2.295 45 K HA 0.277 4.597 4.320 -0.001 0.000 0.270 45 K C -0.018 176.584 176.600 0.003 0.000 1.011 45 K CA -0.292 55.984 56.287 -0.018 0.000 0.953 45 K CB 0.398 32.866 32.500 -0.054 0.000 0.956 45 K HN 0.246 nan 8.250 nan 0.000 0.477 46 N N 1.473 120.179 118.700 0.009 0.000 2.424 46 N HA 0.258 4.998 4.740 -0.001 0.000 0.271 46 N C -0.803 174.729 175.510 0.037 0.000 0.985 46 N CA -0.413 52.651 53.050 0.022 0.000 0.921 46 N CB 1.578 40.071 38.487 0.010 0.000 1.149 46 N HN 0.101 nan 8.380 nan 0.000 0.492 47 V N 2.300 122.255 119.914 0.069 0.000 2.628 47 V HA 0.472 4.592 4.120 -0.001 0.000 0.306 47 V C -0.404 175.736 176.094 0.076 0.000 1.045 47 V CA -0.918 61.448 62.300 0.109 0.000 0.905 47 V CB 2.136 34.101 31.823 0.237 0.000 0.997 47 V HN 0.420 nan 8.190 nan 0.000 0.436 48 L N 5.558 126.817 121.223 0.061 0.000 2.349 48 L HA 0.707 5.047 4.340 -0.001 0.000 0.278 48 L C -0.871 176.010 176.870 0.019 0.000 0.996 48 L CA -0.149 54.707 54.840 0.027 0.000 0.825 48 L CB 1.287 43.347 42.059 0.003 0.000 1.243 48 L HN 0.695 nan 8.230 nan 0.000 0.412 49 I N 4.695 125.263 120.570 -0.004 0.000 2.439 49 I HA 0.409 4.579 4.170 -0.001 0.000 0.283 49 I C -0.243 175.854 176.117 -0.034 0.000 1.023 49 I CA -0.204 61.069 61.300 -0.045 0.000 1.100 49 I CB 1.666 39.598 38.000 -0.112 0.000 1.238 49 I HN 0.839 nan 8.210 nan 0.000 0.445 50 T N 2.801 117.329 114.554 -0.044 0.000 2.794 50 T HA 0.494 4.843 4.350 -0.001 0.000 0.296 50 T C 0.937 175.632 174.700 -0.008 0.000 0.949 50 T CA 0.306 62.398 62.100 -0.013 0.000 1.101 50 T CB 1.153 70.005 68.868 -0.027 0.000 0.905 50 T HN 1.293 nan 8.240 nan 0.000 0.516 51 G N 2.190 111.012 108.800 0.036 0.000 2.160 51 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.244 51 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.244 51 G C 0.808 175.683 174.900 -0.042 0.000 1.022 51 G CA -0.035 45.078 45.100 0.021 0.000 0.741 51 G HN 1.413 nan 8.290 nan 0.000 0.508 52 G N 0.351 109.125 108.800 -0.043 0.000 2.920 52 G HA2 0.220 4.179 3.960 -0.001 0.000 0.208 52 G HA3 0.220 4.179 3.960 -0.001 0.000 0.208 52 G C 1.272 176.083 174.900 -0.148 0.000 1.159 52 G CA 1.225 46.255 45.100 -0.116 0.000 0.784 52 G HN 0.726 nan 8.290 nan 0.000 0.535 53 D N 0.398 120.710 120.400 -0.146 0.000 2.224 53 D HA -0.042 4.598 4.640 -0.001 0.000 0.205 53 D C 1.271 177.428 176.300 -0.239 0.000 0.965 53 D CA 1.118 54.962 54.000 -0.259 0.000 0.852 53 D CB 0.032 40.614 40.800 -0.362 0.000 0.947 53 D HN 0.383 nan 8.370 nan 0.000 0.494 54 S N -2.251 113.334 115.700 -0.192 0.000 2.688 54 S HA 0.544 5.013 4.470 -0.001 0.000 0.275 54 S C 0.699 175.199 174.600 -0.166 0.000 1.175 54 S CA -0.259 57.824 58.200 -0.196 0.000 0.818 54 S CB 1.687 64.781 63.200 -0.176 0.000 1.157 54 S HN 0.538 nan 8.310 nan 0.000 0.482 55 G N 1.221 109.930 108.800 -0.151 0.000 2.634 55 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.309 55 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.309 55 G C 0.749 175.591 174.900 -0.097 0.000 1.265 55 G CA 0.546 45.578 45.100 -0.113 0.000 0.998 55 G HN 1.211 nan 8.290 nan 0.000 0.551 56 I N 1.714 122.230 120.570 -0.090 0.000 2.226 56 I HA -0.089 4.080 4.170 -0.001 0.000 0.245 56 I C 3.128 179.094 176.117 -0.251 0.000 1.100 56 I CA 1.912 63.135 61.300 -0.129 0.000 1.374 56 I CB -0.751 37.199 38.000 -0.085 0.000 1.057 56 I HN 0.641 nan 8.210 nan 0.000 0.413 57 G N 0.672 109.330 108.800 -0.236 0.000 2.442 57 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.219 57 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.219 57 G C 1.753 176.487 174.900 -0.277 0.000 1.141 57 G CA 0.917 45.846 45.100 -0.284 0.000 0.763 57 G HN 0.340 nan 8.290 nan 0.000 0.554 58 R N 0.599 120.961 120.500 -0.231 0.000 2.081 58 R HA 0.076 4.415 4.340 -0.001 0.000 0.235 58 R C 2.791 178.965 176.300 -0.210 0.000 1.131 58 R CA 1.564 57.514 56.100 -0.249 0.000 0.960 58 R CB -0.466 29.644 30.300 -0.315 0.000 0.856 58 R HN 0.247 nan 8.270 nan 0.000 0.436 59 A N 0.469 123.201 122.820 -0.146 0.000 1.902 59 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 59 A C 2.262 179.731 177.584 -0.191 0.000 1.181 59 A CA 1.624 53.619 52.037 -0.071 0.000 0.623 59 A CB -0.463 18.524 19.000 -0.020 0.000 0.818 59 A HN 0.242 nan 8.150 nan 0.000 0.443 60 V N -0.295 119.400 119.914 -0.365 0.000 2.379 60 V HA -0.182 3.938 4.120 -0.001 0.000 0.245 60 V C 2.747 178.480 176.094 -0.602 0.000 1.044 60 V CA 2.147 64.084 62.300 -0.605 0.000 1.036 60 V CB -0.781 30.463 31.823 -0.966 0.000 0.664 60 V HN 0.543 nan 8.190 nan 0.000 0.453 61 S N 0.149 115.608 115.700 -0.402 0.000 2.359 61 S HA -0.138 4.332 4.470 -0.001 0.000 0.224 61 S C 1.895 176.453 174.600 -0.070 0.000 1.035 61 S CA 1.773 59.839 58.200 -0.224 0.000 1.018 61 S CB -0.328 62.775 63.200 -0.160 0.000 0.876 61 S HN 0.501 nan 8.310 nan 0.000 0.448 62 I N 1.582 122.112 120.570 -0.067 0.000 2.202 62 I HA -0.198 3.972 4.170 -0.001 0.000 0.242 62 I C 2.731 178.880 176.117 0.053 0.000 1.091 62 I CA 1.151 62.463 61.300 0.020 0.000 1.368 62 I CB -0.545 37.474 38.000 0.031 0.000 1.058 62 I HN 0.267 nan 8.210 nan 0.000 0.410 63 A N 0.756 123.573 122.820 -0.005 0.000 1.933 63 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 63 A C 2.094 179.843 177.584 0.274 0.000 1.175 63 A CA 1.492 53.534 52.037 0.008 0.000 0.628 63 A CB -0.814 18.103 19.000 -0.138 0.000 0.814 63 A HN 0.313 nan 8.150 nan 0.000 0.444 64 F N 0.167 120.125 119.950 0.014 0.000 2.171 64 F HA -0.069 4.458 4.527 -0.001 0.000 0.300 64 F C 2.788 178.622 175.800 0.057 0.000 1.090 64 F CA 0.274 58.301 58.000 0.045 0.000 1.293 64 F CB -1.080 37.934 39.000 0.024 0.000 1.013 64 F HN 0.285 nan 8.300 nan 0.000 0.486 65 A N -0.032 122.933 122.820 0.242 0.000 1.902 65 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 65 A C 2.266 179.940 177.584 0.151 0.000 1.181 65 A CA 1.560 53.692 52.037 0.159 0.000 0.623 65 A CB -0.643 18.432 19.000 0.125 0.000 0.818 65 A HN 0.317 nan 8.150 nan 0.000 0.443 66 K N -0.259 120.249 120.400 0.180 0.000 2.209 66 K HA -0.097 4.222 4.320 -0.001 0.000 0.204 66 K C 1.051 177.765 176.600 0.191 0.000 1.048 66 K CA 1.160 57.568 56.287 0.201 0.000 0.940 66 K CB -0.005 32.670 32.500 0.291 0.000 0.729 66 K HN 0.369 nan 8.250 nan 0.000 0.451 67 E N -0.419 119.896 120.200 0.191 0.000 2.476 67 E HA 0.026 4.376 4.350 -0.001 0.000 0.191 67 E C 0.855 177.494 176.600 0.066 0.000 1.064 67 E CA 0.410 56.885 56.400 0.126 0.000 0.866 67 E CB 0.728 30.492 29.700 0.108 0.000 0.952 67 E HN 0.479 nan 8.360 nan 0.000 0.492 68 G N 0.937 109.783 108.800 0.076 0.000 2.141 68 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.231 68 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.231 68 G C 0.411 175.336 174.900 0.041 0.000 0.984 68 G CA 0.142 45.273 45.100 0.051 0.000 0.660 68 G HN 0.489 nan 8.290 nan 0.000 0.525 69 A N -0.130 122.723 122.820 0.055 0.000 2.304 69 A HA 0.704 5.023 4.320 -0.001 0.000 0.301 69 A C 0.284 177.914 177.584 0.077 0.000 1.132 69 A CA -0.515 51.553 52.037 0.051 0.000 0.819 69 A CB 0.484 19.510 19.000 0.044 0.000 1.094 69 A HN 0.293 nan 8.150 nan 0.000 0.492 70 N N 1.302 120.038 118.700 0.060 0.000 2.472 70 N HA 0.379 5.118 4.740 -0.001 0.000 0.277 70 N C -0.908 174.646 175.510 0.072 0.000 1.081 70 N CA -0.101 52.983 53.050 0.056 0.000 0.973 70 N CB 1.260 39.769 38.487 0.036 0.000 1.105 70 N HN 0.394 nan 8.380 nan 0.000 0.470 71 I N 1.204 121.815 120.570 0.067 0.000 2.389 71 I HA 0.342 4.512 4.170 -0.001 0.000 0.288 71 I C 0.175 176.316 176.117 0.041 0.000 0.999 71 I CA -1.223 60.117 61.300 0.067 0.000 1.129 71 I CB 0.775 38.812 38.000 0.061 0.000 1.288 71 I HN 0.333 nan 8.210 nan 0.000 0.444 72 A N 8.021 130.863 122.820 0.037 0.000 2.260 72 A HA 0.761 5.080 4.320 -0.001 0.000 0.308 72 A C -0.239 177.367 177.584 0.035 0.000 1.254 72 A CA -0.393 51.661 52.037 0.030 0.000 0.874 72 A CB 0.319 19.327 19.000 0.013 0.000 1.153 72 A HN 0.664 nan 8.150 nan 0.000 0.527 73 I N 2.802 123.408 120.570 0.060 0.000 2.355 73 I HA 0.457 4.627 4.170 -0.001 0.000 0.288 73 I C 0.602 176.842 176.117 0.205 0.000 0.999 73 I CA -0.200 61.153 61.300 0.088 0.000 1.163 73 I CB 1.655 39.684 38.000 0.050 0.000 1.316 73 I HN 0.691 nan 8.210 nan 0.000 0.454 74 A N 7.207 130.118 122.820 0.152 0.000 2.303 74 A HA 0.856 5.176 4.320 -0.001 0.000 0.317 74 A C -0.980 176.755 177.584 0.253 0.000 1.149 74 A CA -0.186 51.933 52.037 0.137 0.000 0.822 74 A CB 0.706 19.731 19.000 0.041 0.000 1.131 74 A HN 0.753 nan 8.150 nan 0.000 0.493 75 Y N -0.924 119.397 120.300 0.036 0.000 2.741 75 Y HA 0.520 5.070 4.550 -0.000 0.000 0.339 75 Y C -0.029 175.885 175.900 0.024 0.000 1.226 75 Y CA -1.092 57.016 58.100 0.013 0.000 1.072 75 Y CB 0.308 38.756 38.460 -0.019 0.000 1.331 75 Y HN 0.557 nan 8.280 nan 0.000 0.453 76 L N 1.531 122.790 121.223 0.059 0.000 2.004 76 L HA 0.148 4.488 4.340 -0.001 0.000 0.205 76 L C 0.963 177.792 176.870 -0.068 0.000 1.089 76 L CA 2.795 57.611 54.840 -0.040 0.000 0.756 76 L CB -0.516 41.551 42.059 0.013 0.000 0.900 76 L HN 0.989 nan 8.230 nan 0.000 0.440 77 D N -3.166 117.292 120.400 0.097 0.000 2.530 77 D HA 0.036 4.676 4.640 -0.001 0.000 0.290 77 D C -0.191 176.215 176.300 0.176 0.000 1.398 77 D CA -0.140 53.922 54.000 0.104 0.000 0.848 77 D CB -0.936 39.878 40.800 0.023 0.000 1.279 77 D HN 0.297 nan 8.370 nan 0.000 0.483 78 E N 1.732 122.066 120.200 0.225 0.000 1.999 78 E HA 0.110 4.460 4.350 -0.001 0.000 0.296 78 E C 0.954 177.546 176.600 -0.012 0.000 1.187 78 E CA -0.038 56.398 56.400 0.060 0.000 1.229 78 E CB 0.499 30.190 29.700 -0.016 0.000 1.131 78 E HN 0.120 nan 8.360 nan 0.000 0.478 79 E N 0.959 121.194 120.200 0.058 0.000 2.085 79 E HA -0.173 4.177 4.350 -0.001 0.000 0.194 79 E C 2.066 178.619 176.600 -0.078 0.000 0.994 79 E CA 1.316 57.730 56.400 0.023 0.000 0.801 79 E CB -0.394 29.342 29.700 0.059 0.000 0.743 79 E HN 0.583 nan 8.360 nan 0.000 0.453 80 G N 1.829 110.589 108.800 -0.066 0.000 2.446 80 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.217 80 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.217 80 G C 1.251 176.079 174.900 -0.120 0.000 1.168 80 G CA 1.065 46.118 45.100 -0.078 0.000 0.771 80 G HN 0.163 nan 8.290 nan 0.000 0.551 81 D N 1.027 121.338 120.400 -0.147 0.000 2.084 81 D HA -0.053 4.587 4.640 -0.001 0.000 0.194 81 D C 2.877 179.018 176.300 -0.264 0.000 0.990 81 D CA 1.389 55.276 54.000 -0.189 0.000 0.826 81 D CB -0.684 40.001 40.800 -0.191 0.000 0.971 81 D HN 0.278 nan 8.370 nan 0.000 0.453 82 A N 1.132 123.705 122.820 -0.411 0.000 1.892 82 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 82 A C 2.048 179.453 177.584 -0.298 0.000 1.188 82 A CA 1.648 53.349 52.037 -0.559 0.000 0.631 82 A CB -0.724 17.561 19.000 -1.192 0.000 0.822 82 A HN 0.206 nan 8.150 nan 0.000 0.447 83 N N -0.800 117.774 118.700 -0.209 0.000 2.084 83 N HA -0.197 4.543 4.740 -0.001 0.000 0.190 83 N C 1.892 177.321 175.510 -0.136 0.000 1.030 83 N CA 1.693 54.663 53.050 -0.133 0.000 0.849 83 N CB -0.214 38.217 38.487 -0.094 0.000 1.012 83 N HN 0.729 nan 8.380 nan 0.000 0.423 84 E N 0.066 120.183 120.200 -0.138 0.000 2.070 84 E HA -0.159 4.191 4.350 -0.001 0.000 0.197 84 E C 1.585 178.131 176.600 -0.089 0.000 1.004 84 E CA 1.617 57.934 56.400 -0.138 0.000 0.805 84 E CB 0.078 29.735 29.700 -0.071 0.000 0.744 84 E HN 0.251 nan 8.360 nan 0.000 0.451 85 T N 0.495 115.004 114.554 -0.075 0.000 2.788 85 T HA -0.167 4.183 4.350 -0.001 0.000 0.268 85 T C 1.738 176.425 174.700 -0.022 0.000 1.044 85 T CA 1.392 63.471 62.100 -0.036 0.000 1.139 85 T CB -0.170 68.598 68.868 -0.167 0.000 0.867 85 T HN 0.156 nan 8.240 nan 0.000 0.454 86 K N 0.581 120.935 120.400 -0.077 0.000 2.063 86 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 86 K C 2.411 178.977 176.600 -0.056 0.000 1.048 86 K CA 1.105 57.359 56.287 -0.055 0.000 0.928 86 K CB 0.019 32.483 32.500 -0.061 0.000 0.713 86 K HN 0.229 nan 8.250 nan 0.000 0.442 87 Q N -0.315 119.411 119.800 -0.124 0.000 2.050 87 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 87 Q C 2.118 178.024 176.000 -0.156 0.000 0.980 87 Q CA 1.658 57.348 55.803 -0.188 0.000 0.840 87 Q CB -0.672 27.867 28.738 -0.331 0.000 0.898 87 Q HN 0.467 nan 8.270 nan 0.000 0.424 88 Y N 0.499 120.781 120.300 -0.030 0.000 2.224 88 Y HA -0.162 4.388 4.550 -0.000 0.000 0.289 88 Y C 2.566 178.475 175.900 0.015 0.000 1.146 88 Y CA 0.777 58.882 58.100 0.009 0.000 1.182 88 Y CB -0.664 37.800 38.460 0.006 0.000 0.983 88 Y HN -0.135 nan 8.280 nan 0.000 0.524 89 V N 0.134 120.133 119.914 0.142 0.000 2.307 89 V HA -0.264 3.855 4.120 -0.001 0.000 0.245 89 V C 1.972 178.107 176.094 0.069 0.000 1.045 89 V CA 2.123 64.478 62.300 0.092 0.000 1.024 89 V CB -0.517 31.336 31.823 0.051 0.000 0.651 89 V HN 0.417 nan 8.190 nan 0.000 0.449 90 E N -0.124 120.099 120.200 0.038 0.000 2.204 90 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 90 E C 2.181 178.799 176.600 0.030 0.000 0.989 90 E CA 0.814 57.230 56.400 0.025 0.000 0.824 90 E CB -0.134 29.568 29.700 0.003 0.000 0.756 90 E HN 0.520 nan 8.360 nan 0.000 0.477 91 K N 1.176 121.598 120.400 0.037 0.000 2.280 91 K HA -0.149 4.171 4.320 -0.001 0.000 0.202 91 K C 1.320 177.959 176.600 0.066 0.000 1.047 91 K CA 0.925 57.239 56.287 0.045 0.000 0.942 91 K CB 0.263 32.799 32.500 0.060 0.000 0.739 91 K HN -0.052 nan 8.250 nan 0.000 0.457 92 E N -0.424 119.823 120.200 0.079 0.000 2.489 92 E HA 0.019 4.369 4.350 -0.001 0.000 0.193 92 E C 0.840 177.478 176.600 0.064 0.000 1.057 92 E CA 0.738 57.188 56.400 0.083 0.000 0.866 92 E CB 0.614 30.377 29.700 0.105 0.000 0.916 92 E HN 0.562 nan 8.360 nan 0.000 0.500 93 G N 1.175 110.005 108.800 0.050 0.000 2.136 93 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.242 93 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.242 93 G C 0.456 175.379 174.900 0.038 0.000 0.989 93 G CA 0.486 45.610 45.100 0.039 0.000 0.682 93 G HN 0.277 nan 8.290 nan 0.000 0.522 94 V N -3.760 116.180 119.914 0.044 0.000 3.103 94 V HA 0.895 5.014 4.120 -0.001 0.000 0.318 94 V C 0.365 176.480 176.094 0.035 0.000 1.114 94 V CA -1.624 60.701 62.300 0.042 0.000 1.020 94 V CB 1.544 33.400 31.823 0.055 0.000 1.085 94 V HN 0.262 nan 8.190 nan 0.000 0.446 95 K N 0.342 120.760 120.400 0.031 0.000 2.154 95 K HA 0.650 4.970 4.320 -0.001 0.000 0.264 95 K C -0.866 175.751 176.600 0.029 0.000 1.008 95 K CA -0.202 56.101 56.287 0.025 0.000 0.937 95 K CB 1.341 33.854 32.500 0.021 0.000 1.002 95 K HN 0.851 nan 8.250 nan 0.000 0.469 96 C N 2.407 121.721 119.300 0.022 0.000 2.608 96 C HA 0.509 4.968 4.460 -0.001 0.000 0.325 96 C C -1.153 173.850 174.990 0.021 0.000 1.147 96 C CA -0.474 58.557 59.018 0.022 0.000 1.359 96 C CB 0.756 28.505 27.740 0.015 0.000 1.912 96 C HN 0.563 nan 8.230 nan 0.000 0.466 97 V N 7.030 126.961 119.914 0.028 0.000 2.540 97 V HA 0.484 4.604 4.120 -0.001 0.000 0.302 97 V C -0.275 175.857 176.094 0.063 0.000 1.035 97 V CA -0.436 61.885 62.300 0.035 0.000 0.873 97 V CB 1.739 33.576 31.823 0.024 0.000 0.992 97 V HN 0.769 nan 8.190 nan 0.000 0.428 98 L N 5.986 127.262 121.223 0.088 0.000 2.275 98 L HA 0.558 4.897 4.340 -0.001 0.000 0.288 98 L C -0.687 176.275 176.870 0.153 0.000 1.046 98 L CA -0.382 54.571 54.840 0.188 0.000 0.805 98 L CB 1.239 43.431 42.059 0.221 0.000 1.193 98 L HN 0.481 nan 8.230 nan 0.000 0.426 99 L N 6.044 127.355 121.223 0.146 0.000 2.445 99 L HA 0.391 4.731 4.340 -0.001 0.000 0.252 99 L C -2.270 174.435 176.870 -0.275 0.000 1.105 99 L CA -1.631 53.198 54.840 -0.019 0.000 0.943 99 L CB 1.131 43.184 42.059 -0.010 0.000 1.277 99 L HN 0.348 nan 8.230 nan 0.000 0.465 100 P HA 0.529 nan 4.420 nan 0.000 0.276 100 P C 0.019 177.130 177.300 -0.314 0.000 1.244 100 P CA 0.011 62.634 63.100 -0.794 0.000 0.801 100 P CB 1.875 33.237 31.700 -0.563 0.000 1.006 101 G N 0.241 108.812 108.800 -0.380 0.000 2.321 101 G HA2 0.067 4.027 3.960 -0.001 0.000 0.339 101 G HA3 0.067 4.027 3.960 -0.001 0.000 0.339 101 G C -1.881 172.697 174.900 -0.537 0.000 1.518 101 G CA -0.718 43.989 45.100 -0.655 0.000 0.994 101 G HN 0.528 nan 8.290 nan 0.000 0.668 102 D N 0.514 120.590 120.400 -0.539 0.000 2.365 102 D HA 0.317 4.957 4.640 -0.001 0.000 0.237 102 D C 1.627 177.919 176.300 -0.012 0.000 1.190 102 D CA -0.414 53.473 54.000 -0.189 0.000 0.867 102 D CB 1.007 41.729 40.800 -0.130 0.000 1.050 102 D HN 0.294 nan 8.370 nan 0.000 0.491 103 L N 2.739 124.046 121.223 0.140 0.000 2.610 103 L HA -0.065 4.274 4.340 -0.001 0.000 0.232 103 L C 2.078 179.063 176.870 0.192 0.000 1.149 103 L CA 0.250 55.232 54.840 0.237 0.000 0.872 103 L CB -0.211 41.973 42.059 0.208 0.000 0.992 103 L HN 0.349 nan 8.230 nan 0.000 0.447 104 S N -2.588 113.196 115.700 0.139 0.000 2.561 104 S HA -0.080 4.389 4.470 -0.001 0.000 0.225 104 S C 0.553 175.239 174.600 0.143 0.000 0.977 104 S CA -0.173 58.118 58.200 0.150 0.000 0.926 104 S CB -0.314 62.950 63.200 0.107 0.000 0.769 104 S HN 0.361 nan 8.310 nan 0.000 0.533 105 D N 1.571 122.039 120.400 0.113 0.000 2.317 105 D HA 0.217 4.857 4.640 -0.001 0.000 0.234 105 D C 0.932 177.267 176.300 0.057 0.000 1.112 105 D CA -0.420 53.624 54.000 0.074 0.000 0.840 105 D CB 1.122 41.956 40.800 0.057 0.000 1.078 105 D HN 0.245 nan 8.370 nan 0.000 0.486 106 E N 2.684 122.848 120.200 -0.061 0.000 2.086 106 E HA -0.372 3.978 4.350 -0.001 0.000 0.200 106 E C 1.324 177.855 176.600 -0.116 0.000 1.012 106 E CA 1.285 57.524 56.400 -0.268 0.000 0.812 106 E CB 0.204 29.595 29.700 -0.515 0.000 0.743 106 E HN 0.526 nan 8.360 nan 0.000 0.453 107 Q N 0.010 119.781 119.800 -0.048 0.000 2.050 107 Q HA -0.230 4.110 4.340 -0.001 0.000 0.202 107 Q C 1.945 177.964 176.000 0.032 0.000 0.980 107 Q CA 2.337 58.135 55.803 -0.009 0.000 0.840 107 Q CB -0.595 28.146 28.738 0.005 0.000 0.898 107 Q HN 0.502 nan 8.270 nan 0.000 0.424 108 H N -1.172 117.886 119.070 -0.021 0.000 2.387 108 H HA -0.105 4.451 4.556 -0.001 0.000 0.299 108 H C 1.785 177.116 175.328 0.005 0.000 1.099 108 H CA 1.935 57.975 56.048 -0.012 0.000 1.315 108 H CB -0.421 29.332 29.762 -0.016 0.000 1.380 108 H HN 0.415 nan 8.280 nan 0.000 0.513 109 C N 0.543 119.832 119.300 -0.019 0.000 2.425 109 C HA -0.071 4.389 4.460 -0.001 0.000 0.277 109 C C 2.555 177.519 174.990 -0.044 0.000 1.280 109 C CA 1.161 60.167 59.018 -0.020 0.000 1.744 109 C CB -0.580 27.238 27.740 0.130 0.000 1.989 109 C HN 0.605 nan 8.230 nan 0.000 0.491 110 K N 0.729 121.113 120.400 -0.027 0.000 2.062 110 K HA -0.108 4.212 4.320 -0.001 0.000 0.205 110 K C 1.548 178.121 176.600 -0.044 0.000 1.051 110 K CA 1.388 57.670 56.287 -0.009 0.000 0.941 110 K CB -0.215 32.286 32.500 0.002 0.000 0.719 110 K HN 0.444 nan 8.250 nan 0.000 0.440 111 D N 1.299 121.643 120.400 -0.092 0.000 2.097 111 D HA -0.173 4.467 4.640 -0.001 0.000 0.195 111 D C 1.930 178.141 176.300 -0.149 0.000 0.989 111 D CA 1.309 55.246 54.000 -0.105 0.000 0.827 111 D CB -0.320 40.420 40.800 -0.099 0.000 0.966 111 D HN 0.349 nan 8.370 nan 0.000 0.456 112 I N -1.298 119.119 120.570 -0.255 0.000 2.264 112 I HA -0.212 3.958 4.170 -0.001 0.000 0.248 112 I C 2.127 178.172 176.117 -0.120 0.000 1.111 112 I CA 0.958 62.134 61.300 -0.207 0.000 1.382 112 I CB -0.522 37.327 38.000 -0.252 0.000 1.060 112 I HN -0.180 nan 8.210 nan 0.000 0.418 113 V N 0.980 120.836 119.914 -0.096 0.000 2.307 113 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 113 V C 2.729 178.732 176.094 -0.151 0.000 1.045 113 V CA 2.225 64.470 62.300 -0.091 0.000 1.024 113 V CB -0.877 30.936 31.823 -0.017 0.000 0.651 113 V HN 0.443 nan 8.190 nan 0.000 0.449 114 Q N 0.316 120.062 119.800 -0.090 0.000 2.124 114 Q HA -0.236 4.104 4.340 -0.001 0.000 0.202 114 Q C 2.086 178.031 176.000 -0.091 0.000 0.977 114 Q CA 2.152 57.907 55.803 -0.079 0.000 0.850 114 Q CB -0.320 28.415 28.738 -0.005 0.000 0.901 114 Q HN 0.671 nan 8.270 nan 0.000 0.429 115 E N -1.085 119.069 120.200 -0.077 0.000 2.047 115 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 115 E C 1.776 178.337 176.600 -0.066 0.000 0.987 115 E CA 1.933 58.297 56.400 -0.060 0.000 0.799 115 E CB -0.506 29.162 29.700 -0.054 0.000 0.752 115 E HN 0.381 nan 8.360 nan 0.000 0.449 116 T N -0.017 114.487 114.554 -0.083 0.000 2.684 116 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 116 T C 1.866 176.511 174.700 -0.092 0.000 1.036 116 T CA 1.551 63.607 62.100 -0.074 0.000 1.148 116 T CB -0.395 68.428 68.868 -0.075 0.000 0.863 116 T HN 0.023 nan 8.240 nan 0.000 0.436 117 V N 1.084 120.902 119.914 -0.161 0.000 2.407 117 V HA -0.141 3.979 4.120 -0.001 0.000 0.248 117 V C 2.568 178.613 176.094 -0.083 0.000 1.055 117 V CA 1.653 63.849 62.300 -0.172 0.000 1.049 117 V CB -0.563 31.045 31.823 -0.357 0.000 0.662 117 V HN 0.342 nan 8.190 nan 0.000 0.455 118 R N -0.697 119.763 120.500 -0.066 0.000 2.073 118 R HA -0.108 4.232 4.340 -0.001 0.000 0.229 118 R C 2.449 178.736 176.300 -0.020 0.000 1.120 118 R CA 1.088 57.170 56.100 -0.030 0.000 0.967 118 R CB -0.028 30.259 30.300 -0.021 0.000 0.862 118 R HN 0.474 nan 8.270 nan 0.000 0.436 119 Q N 0.189 119.976 119.800 -0.023 0.000 2.096 119 Q HA -0.059 4.281 4.340 -0.001 0.000 0.197 119 Q C 2.151 178.146 176.000 -0.008 0.000 0.964 119 Q CA 1.131 56.927 55.803 -0.011 0.000 0.838 119 Q CB 0.104 28.837 28.738 -0.007 0.000 0.906 119 Q HN 0.388 nan 8.270 nan 0.000 0.444 120 L N -1.528 119.686 121.223 -0.014 0.000 2.307 120 L HA 0.162 4.501 4.340 -0.001 0.000 0.211 120 L C 1.466 178.332 176.870 -0.008 0.000 1.099 120 L CA 0.766 55.602 54.840 -0.007 0.000 0.816 120 L CB -0.033 42.022 42.059 -0.006 0.000 0.952 120 L HN 0.403 nan 8.230 nan 0.000 0.455 121 G N 0.111 108.901 108.800 -0.016 0.000 2.238 121 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 121 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 121 G C 0.289 175.185 174.900 -0.005 0.000 0.996 121 G CA 0.147 45.242 45.100 -0.007 0.000 0.632 121 G HN 0.549 nan 8.290 nan 0.000 0.503 122 S N -1.655 114.034 115.700 -0.017 0.000 2.643 122 S HA 0.721 5.191 4.470 -0.001 0.000 0.266 122 S C -1.837 172.748 174.600 -0.024 0.000 1.130 122 S CA -0.161 58.034 58.200 -0.008 0.000 0.817 122 S CB 1.975 65.185 63.200 0.018 0.000 1.107 122 S HN 1.714 nan 8.310 nan 0.000 0.471 123 L N 1.278 122.498 121.223 -0.005 0.000 2.438 123 L HA 0.687 5.027 4.340 -0.001 0.000 0.270 123 L C -0.364 176.522 176.870 0.026 0.000 0.972 123 L CA -0.174 54.665 54.840 -0.001 0.000 0.831 123 L CB 1.541 43.589 42.059 -0.019 0.000 1.273 123 L HN 0.897 nan 8.230 nan 0.000 0.405 124 N N 3.968 122.680 118.700 0.020 0.000 2.516 124 N HA 0.410 5.149 4.740 -0.001 0.000 0.197 124 N C -0.679 174.841 175.510 0.017 0.000 1.064 124 N CA 0.176 53.234 53.050 0.014 0.000 0.866 124 N CB 0.596 39.082 38.487 -0.002 0.000 1.255 124 N HN 0.402 nan 8.380 nan 0.000 0.447 125 I N 1.347 121.936 120.570 0.032 0.000 2.499 125 I HA 0.312 4.481 4.170 -0.001 0.000 0.288 125 I C -1.642 174.524 176.117 0.082 0.000 1.048 125 I CA -0.940 60.394 61.300 0.056 0.000 1.062 125 I CB 2.527 40.565 38.000 0.063 0.000 1.238 125 I HN -0.078 nan 8.210 nan 0.000 0.426 126 L N 8.201 129.468 121.223 0.073 0.000 2.333 126 L HA 0.631 4.970 4.340 -0.001 0.000 0.280 126 L C -1.040 175.867 176.870 0.063 0.000 1.004 126 L CA -0.397 54.477 54.840 0.055 0.000 0.820 126 L CB 1.725 43.803 42.059 0.032 0.000 1.247 126 L HN 0.333 nan 8.230 nan 0.000 0.416 127 V N 5.423 125.364 119.914 0.045 0.000 2.304 127 V HA 0.435 4.555 4.120 -0.001 0.000 0.278 127 V C -0.197 175.839 176.094 -0.097 0.000 1.018 127 V CA -0.747 61.569 62.300 0.026 0.000 0.814 127 V CB 0.915 32.761 31.823 0.039 0.000 1.021 127 V HN 0.727 nan 8.190 nan 0.000 0.440 128 N N 4.722 123.285 118.700 -0.229 0.000 2.411 128 N HA 0.178 4.918 4.740 -0.001 0.000 0.259 128 N C 0.568 175.760 175.510 -0.530 0.000 1.103 128 N CA 0.115 52.797 53.050 -0.613 0.000 0.954 128 N CB 1.069 38.839 38.487 -1.196 0.000 1.085 128 N HN 0.773 nan 8.380 nan 0.000 0.485 129 N N 1.714 120.267 118.700 -0.245 0.000 2.036 129 N HA -0.053 4.687 4.740 -0.001 0.000 0.228 129 N C -0.190 175.395 175.510 0.125 0.000 1.368 129 N CA -0.043 53.020 53.050 0.023 0.000 0.846 129 N CB 0.848 39.318 38.487 -0.028 0.000 1.145 129 N HN 0.227 nan 8.380 nan 0.000 0.502 130 V N 0.524 120.524 119.914 0.144 0.000 2.963 130 V HA 0.801 4.921 4.120 -0.001 0.000 0.306 130 V C 0.330 176.543 176.094 0.198 0.000 1.077 130 V CA -0.157 62.235 62.300 0.154 0.000 1.124 130 V CB 0.892 32.799 31.823 0.141 0.000 0.987 130 V HN 0.273 nan 8.190 nan 0.000 0.487 131 A N 3.154 126.039 122.820 0.109 0.000 2.583 131 A HA 0.697 5.017 4.320 -0.001 0.000 0.292 131 A C -1.059 176.537 177.584 0.021 0.000 1.045 131 A CA -0.878 51.208 52.037 0.083 0.000 0.672 131 A CB 1.391 20.475 19.000 0.140 0.000 1.283 131 A HN 0.922 nan 8.150 nan 0.000 0.419 132 Q N -0.033 119.764 119.800 -0.005 0.000 2.421 132 Q HA 0.647 4.986 4.340 -0.001 0.000 0.280 132 Q C -1.221 174.632 176.000 -0.245 0.000 1.085 132 Q CA -0.807 54.895 55.803 -0.168 0.000 0.807 132 Q CB 2.791 31.474 28.738 -0.091 0.000 1.405 132 Q HN 0.811 nan 8.270 nan 0.000 0.419 133 Q N 0.496 119.906 119.800 -0.650 0.000 2.309 133 Q HA 0.505 4.845 4.340 -0.001 0.000 0.273 133 Q C -1.770 173.667 176.000 -0.939 0.000 1.040 133 Q CA -0.798 54.611 55.803 -0.656 0.000 0.834 133 Q CB 1.433 29.612 28.738 -0.930 0.000 1.345 133 Q HN 0.633 nan 8.270 nan 0.000 0.414 134 Y N 1.609 121.811 120.300 -0.163 0.000 2.646 134 Y HA 0.397 4.947 4.550 -0.000 0.000 0.334 134 Y C -2.442 173.400 175.900 -0.097 0.000 1.004 134 Y CA -2.318 55.707 58.100 -0.126 0.000 1.301 134 Y CB 1.584 40.012 38.460 -0.054 0.000 1.093 134 Y HN 0.554 nan 8.280 nan 0.000 0.530 135 P HA 0.080 nan 4.420 nan 0.000 0.266 135 P C -0.536 176.801 177.300 0.061 0.000 1.195 135 P CA 0.159 63.263 63.100 0.006 0.000 0.768 135 P CB 0.729 32.433 31.700 0.007 0.000 0.838 136 Q N 1.277 121.123 119.800 0.077 0.000 2.379 136 Q HA 0.106 4.445 4.340 -0.001 0.000 0.278 136 Q C 0.768 176.796 176.000 0.046 0.000 1.068 136 Q CA -0.542 55.296 55.803 0.058 0.000 0.816 136 Q CB 1.958 30.774 28.738 0.131 0.000 1.387 136 Q HN 0.525 nan 8.270 nan 0.000 0.413 137 Q N -0.258 119.509 119.800 -0.054 0.000 2.500 137 Q HA 0.175 4.514 4.340 -0.001 0.000 0.213 137 Q C 0.167 176.222 176.000 0.091 0.000 0.974 137 Q CA 1.064 56.847 55.803 -0.034 0.000 0.918 137 Q CB 0.332 28.965 28.738 -0.175 0.000 0.980 137 Q HN 0.603 nan 8.270 nan 0.000 0.505 138 G N -0.156 108.767 108.800 0.205 0.000 2.523 138 G HA2 0.263 4.223 3.960 -0.001 0.000 0.291 138 G HA3 0.263 4.223 3.960 -0.001 0.000 0.291 138 G C -0.622 174.416 174.900 0.230 0.000 1.450 138 G CA -0.468 44.773 45.100 0.235 0.000 0.790 138 G HN 0.069 nan 8.290 nan 0.000 0.496 139 L N 0.476 121.783 121.223 0.140 0.000 2.131 139 L HA 0.030 4.370 4.340 -0.001 0.000 0.210 139 L C 2.656 179.559 176.870 0.055 0.000 1.092 139 L CA 2.822 57.720 54.840 0.097 0.000 0.759 139 L CB -0.361 41.737 42.059 0.065 0.000 0.903 139 L HN 0.759 nan 8.230 nan 0.000 0.435 140 E N -1.295 118.903 120.200 -0.003 0.000 2.472 140 E HA -0.266 4.084 4.350 -0.001 0.000 0.200 140 E C 1.045 177.481 176.600 -0.273 0.000 1.046 140 E CA 1.271 57.575 56.400 -0.160 0.000 0.871 140 E CB -0.736 28.811 29.700 -0.256 0.000 0.806 140 E HN 0.684 nan 8.360 nan 0.000 0.533 141 Y N 0.476 120.791 120.300 0.025 0.000 2.485 141 Y HA 0.361 4.911 4.550 -0.000 0.000 0.260 141 Y C 0.781 176.695 175.900 0.024 0.000 1.173 141 Y CA -0.317 57.797 58.100 0.022 0.000 1.252 141 Y CB 0.510 38.986 38.460 0.027 0.000 1.123 141 Y HN -0.107 nan 8.280 nan 0.000 0.524 142 I N 1.780 122.423 120.570 0.121 0.000 2.306 142 I HA 0.131 4.300 4.170 -0.001 0.000 0.288 142 I C 0.441 176.585 176.117 0.045 0.000 1.036 142 I CA -0.626 60.729 61.300 0.092 0.000 1.221 142 I CB 0.727 38.785 38.000 0.097 0.000 1.385 142 I HN 0.095 nan 8.210 nan 0.000 0.472 143 T N 2.363 116.936 114.554 0.031 0.000 2.868 143 T HA 0.337 4.686 4.350 -0.001 0.000 0.292 143 T C 1.348 176.051 174.700 0.005 0.000 1.028 143 T CA -0.205 61.899 62.100 0.006 0.000 1.059 143 T CB 1.807 70.671 68.868 -0.006 0.000 0.991 143 T HN 0.601 nan 8.240 nan 0.000 0.531 144 A N 0.527 123.344 122.820 -0.006 0.000 1.908 144 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 144 A C 2.297 179.878 177.584 -0.006 0.000 1.181 144 A CA 2.058 54.090 52.037 -0.009 0.000 0.627 144 A CB -1.180 17.811 19.000 -0.015 0.000 0.818 144 A HN 1.068 nan 8.150 nan 0.000 0.445 145 E N -0.469 119.723 120.200 -0.013 0.000 2.023 145 E HA -0.328 4.021 4.350 -0.001 0.000 0.196 145 E C 2.244 178.829 176.600 -0.025 0.000 1.003 145 E CA 1.675 58.062 56.400 -0.021 0.000 0.809 145 E CB -0.287 29.391 29.700 -0.036 0.000 0.755 145 E HN 0.774 nan 8.360 nan 0.000 0.449 146 Q N 0.147 119.926 119.800 -0.035 0.000 2.084 146 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 146 Q C 2.419 178.449 176.000 0.051 0.000 0.978 146 Q CA 1.406 57.184 55.803 -0.042 0.000 0.844 146 Q CB -0.163 28.549 28.738 -0.043 0.000 0.898 146 Q HN 0.367 nan 8.270 nan 0.000 0.426 147 L N 1.313 122.577 121.223 0.068 0.000 1.970 147 L HA -0.216 4.124 4.340 -0.001 0.000 0.212 147 L C 1.916 178.877 176.870 0.152 0.000 1.071 147 L CA 2.191 57.107 54.840 0.127 0.000 0.751 147 L CB -0.561 41.532 42.059 0.056 0.000 0.889 147 L HN 0.258 nan 8.230 nan 0.000 0.432 148 E N -0.664 119.569 120.200 0.055 0.000 2.077 148 E HA -0.281 4.069 4.350 -0.001 0.000 0.193 148 E C 2.179 178.810 176.600 0.051 0.000 0.989 148 E CA 1.397 57.819 56.400 0.037 0.000 0.800 148 E CB -0.186 29.530 29.700 0.028 0.000 0.746 148 E HN 0.482 nan 8.360 nan 0.000 0.452 149 K N 0.546 120.976 120.400 0.050 0.000 2.026 149 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 149 K C 2.093 178.733 176.600 0.068 0.000 1.048 149 K CA 1.786 58.104 56.287 0.051 0.000 0.929 149 K CB -0.049 32.465 32.500 0.023 0.000 0.713 149 K HN -0.002 nan 8.250 nan 0.000 0.439 150 T N 0.594 115.210 114.554 0.104 0.000 2.708 150 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 150 T C 1.535 176.168 174.700 -0.112 0.000 1.037 150 T CA 1.611 63.750 62.100 0.066 0.000 1.146 150 T CB -0.357 68.579 68.868 0.113 0.000 0.865 150 T HN 0.158 nan 8.240 nan 0.000 0.435 151 F N 1.135 120.936 119.950 -0.248 0.000 2.146 151 F HA 0.049 4.576 4.527 -0.000 0.000 0.298 151 F C 2.635 177.984 175.800 -0.753 0.000 1.096 151 F CA 0.939 58.619 58.000 -0.533 0.000 1.275 151 F CB -0.312 38.277 39.000 -0.685 0.000 1.008 151 F HN -0.041 nan 8.300 nan 0.000 0.480 152 R N 0.004 120.296 120.500 -0.346 0.000 2.091 152 R HA -0.200 4.139 4.340 -0.001 0.000 0.238 152 R C 2.143 178.459 176.300 0.028 0.000 1.136 152 R CA 1.843 57.873 56.100 -0.116 0.000 0.959 152 R CB -0.536 29.831 30.300 0.112 0.000 0.856 152 R HN 0.307 nan 8.270 nan 0.000 0.437 153 I N 0.822 121.393 120.570 0.001 0.000 2.585 153 I HA -0.072 4.098 4.170 -0.001 0.000 0.254 153 I C 1.032 177.149 176.117 -0.000 0.000 1.129 153 I CA 1.265 62.596 61.300 0.051 0.000 1.455 153 I CB -0.110 37.929 38.000 0.065 0.000 1.111 153 I HN 0.118 nan 8.210 nan 0.000 0.433 154 N N 0.064 118.675 118.700 -0.150 0.000 2.300 154 N HA -0.034 4.706 4.740 -0.001 0.000 0.179 154 N C 1.617 176.796 175.510 -0.552 0.000 1.016 154 N CA 1.534 54.401 53.050 -0.304 0.000 0.876 154 N CB 0.162 38.413 38.487 -0.393 0.000 0.979 154 N HN 0.449 nan 8.380 nan 0.000 0.432 155 I N -1.527 118.798 120.570 -0.408 0.000 4.033 155 I HA 0.172 4.342 4.170 -0.001 0.000 0.296 155 I C 0.898 177.077 176.117 0.104 0.000 1.210 155 I CA 0.281 61.390 61.300 -0.319 0.000 1.341 155 I CB -0.037 37.814 38.000 -0.248 0.000 1.369 155 I HN -0.258 nan 8.210 nan 0.000 0.453 156 F N 1.663 121.610 119.950 -0.004 0.000 2.161 156 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 156 F C 2.981 178.789 175.800 0.013 0.000 1.089 156 F CA 1.308 59.282 58.000 -0.043 0.000 1.282 156 F CB -1.941 37.058 39.000 -0.002 0.000 1.010 156 F HN 0.310 nan 8.300 nan 0.000 0.485 157 S N -0.410 115.481 115.700 0.318 0.000 2.382 157 S HA -0.256 4.214 4.470 -0.001 0.000 0.228 157 S C 2.014 176.794 174.600 0.300 0.000 1.027 157 S CA 1.166 59.560 58.200 0.325 0.000 0.991 157 S CB -1.247 62.127 63.200 0.290 0.000 0.823 157 S HN 0.295 nan 8.310 nan 0.000 0.469 158 Y N 1.046 121.341 120.300 -0.009 0.000 2.181 158 Y HA 0.058 4.608 4.550 -0.001 0.000 0.288 158 Y C 2.150 177.918 175.900 -0.221 0.000 1.146 158 Y CA 0.273 58.291 58.100 -0.137 0.000 1.164 158 Y CB -1.214 37.050 38.460 -0.327 0.000 0.982 158 Y HN 0.253 nan 8.280 nan 0.000 0.515 159 F N -0.498 119.316 119.950 -0.227 0.000 2.069 159 F HA -0.281 4.245 4.527 -0.000 0.000 0.298 159 F C 2.654 178.422 175.800 -0.054 0.000 1.113 159 F CA 1.971 59.835 58.000 -0.227 0.000 1.214 159 F CB -0.532 38.247 39.000 -0.368 0.000 0.978 159 F HN 0.169 nan 8.300 nan 0.000 0.474 160 H N -0.964 118.270 119.070 0.273 0.000 2.357 160 H HA -0.072 4.484 4.556 -0.000 0.000 0.301 160 H C 2.527 177.933 175.328 0.129 0.000 1.082 160 H CA 1.664 57.818 56.048 0.176 0.000 1.342 160 H CB -0.877 28.970 29.762 0.142 0.000 1.389 160 H HN 0.123 nan 8.280 nan 0.000 0.511 161 V N 0.779 120.832 119.914 0.230 0.000 2.295 161 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 161 V C 2.469 178.633 176.094 0.117 0.000 1.049 161 V CA 2.207 64.585 62.300 0.129 0.000 1.024 161 V CB -0.819 31.048 31.823 0.074 0.000 0.648 161 V HN 0.444 nan 8.190 nan 0.000 0.447 162 T N -0.310 114.323 114.554 0.132 0.000 2.708 162 T HA -0.256 4.093 4.350 -0.001 0.000 0.266 162 T C 1.936 176.721 174.700 0.141 0.000 1.037 162 T CA 1.921 64.105 62.100 0.139 0.000 1.146 162 T CB -0.236 68.769 68.868 0.229 0.000 0.865 162 T HN 0.484 nan 8.240 nan 0.000 0.435 163 K N 1.204 121.709 120.400 0.174 0.000 2.020 163 K HA -0.121 4.199 4.320 -0.001 0.000 0.212 163 K C 2.463 179.142 176.600 0.132 0.000 1.050 163 K CA 1.520 57.906 56.287 0.165 0.000 0.929 163 K CB -0.379 32.251 32.500 0.216 0.000 0.714 163 K HN 0.283 nan 8.250 nan 0.000 0.443 164 A N 0.702 123.605 122.820 0.138 0.000 1.969 164 A HA -0.030 4.290 4.320 -0.001 0.000 0.218 164 A C 2.265 179.947 177.584 0.163 0.000 1.169 164 A CA 1.665 53.778 52.037 0.127 0.000 0.635 164 A CB -0.656 18.410 19.000 0.110 0.000 0.810 164 A HN 0.519 nan 8.150 nan 0.000 0.445 165 A N -0.115 122.792 122.820 0.145 0.000 1.969 165 A HA 0.023 4.342 4.320 -0.001 0.000 0.218 165 A C 2.044 179.719 177.584 0.153 0.000 1.169 165 A CA 1.197 53.334 52.037 0.165 0.000 0.635 165 A CB -0.561 18.498 19.000 0.099 0.000 0.810 165 A HN 0.478 nan 8.150 nan 0.000 0.445 166 L N 0.629 121.908 121.223 0.092 0.000 2.129 166 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 166 L C 2.680 179.548 176.870 -0.003 0.000 1.087 166 L CA 1.672 56.538 54.840 0.045 0.000 0.757 166 L CB -0.591 41.490 42.059 0.036 0.000 0.896 166 L HN 0.614 nan 8.230 nan 0.000 0.434 167 S N -2.381 113.280 115.700 -0.065 0.000 2.607 167 S HA -0.068 4.402 4.470 -0.001 0.000 0.224 167 S C 1.379 175.749 174.600 -0.383 0.000 0.969 167 S CA 0.243 58.310 58.200 -0.222 0.000 0.927 167 S CB -0.351 62.676 63.200 -0.288 0.000 0.772 167 S HN 0.508 nan 8.310 nan 0.000 0.533 168 H N -0.158 118.918 119.070 0.011 0.000 3.058 168 H HA 0.419 4.975 4.556 -0.001 0.000 0.258 168 H C 0.231 175.562 175.328 0.006 0.000 1.015 168 H CA -0.306 55.747 56.048 0.008 0.000 1.210 168 H CB 0.357 30.125 29.762 0.009 0.000 1.481 168 H HN 0.344 nan 8.280 nan 0.000 0.492 169 L N 2.191 123.475 121.223 0.103 0.000 2.395 169 L HA 0.247 4.587 4.340 -0.001 0.000 0.269 169 L C 0.114 177.001 176.870 0.028 0.000 1.133 169 L CA 0.216 55.091 54.840 0.058 0.000 0.812 169 L CB 0.875 42.960 42.059 0.044 0.000 1.125 169 L HN -0.011 nan 8.230 nan 0.000 0.452 170 K N 1.015 121.426 120.400 0.019 0.000 2.399 170 K HA 0.296 4.616 4.320 -0.001 0.000 0.260 170 K C -1.132 175.468 176.600 0.001 0.000 1.049 170 K CA -1.056 55.236 56.287 0.008 0.000 0.890 170 K CB 1.160 33.666 32.500 0.011 0.000 1.430 170 K HN 0.414 nan 8.250 nan 0.000 0.459 171 Q N 0.515 120.314 119.800 -0.002 0.000 2.308 171 Q HA -0.024 4.316 4.340 -0.001 0.000 0.313 171 Q C 0.458 176.454 176.000 -0.006 0.000 1.075 171 Q CA 1.872 57.672 55.803 -0.005 0.000 0.995 171 Q CB -0.199 28.537 28.738 -0.003 0.000 1.107 171 Q HN 0.829 nan 8.270 nan 0.000 0.380 172 G N 3.481 112.275 108.800 -0.010 0.000 2.175 172 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.244 172 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.244 172 G C -0.325 174.563 174.900 -0.019 0.000 0.982 172 G CA 0.120 45.211 45.100 -0.015 0.000 0.641 172 G HN 0.697 nan 8.290 nan 0.000 0.527 173 D N -0.350 120.042 120.400 -0.013 0.000 2.411 173 D HA 0.658 5.297 4.640 -0.001 0.000 0.251 173 D C 0.457 176.748 176.300 -0.016 0.000 1.201 173 D CA 0.084 54.078 54.000 -0.010 0.000 0.996 173 D CB 1.837 42.640 40.800 0.005 0.000 1.101 173 D HN 0.336 nan 8.370 nan 0.000 0.504 174 V N 0.565 120.473 119.914 -0.009 0.000 3.012 174 V HA 0.458 4.578 4.120 -0.001 0.000 0.307 174 V C -0.343 175.757 176.094 0.011 0.000 1.166 174 V CA -0.762 61.532 62.300 -0.010 0.000 0.974 174 V CB 2.137 33.949 31.823 -0.018 0.000 1.040 174 V HN 0.343 nan 8.190 nan 0.000 0.428 175 I N 4.152 124.725 120.570 0.004 0.000 2.465 175 I HA 0.588 4.757 4.170 -0.001 0.000 0.291 175 I C -1.007 175.126 176.117 0.028 0.000 1.014 175 I CA -0.450 60.861 61.300 0.018 0.000 1.093 175 I CB 2.086 40.082 38.000 -0.007 0.000 1.267 175 I HN 0.421 nan 8.210 nan 0.000 0.431 176 I N 5.663 126.272 120.570 0.064 0.000 2.498 176 I HA 0.384 4.554 4.170 -0.001 0.000 0.290 176 I C -0.874 175.292 176.117 0.081 0.000 1.032 176 I CA -0.714 60.633 61.300 0.079 0.000 1.073 176 I CB 1.836 39.931 38.000 0.158 0.000 1.251 176 I HN 0.478 nan 8.210 nan 0.000 0.426 177 N N 3.743 122.499 118.700 0.094 0.000 2.372 177 N HA 0.350 5.090 4.740 -0.001 0.000 0.285 177 N C -0.841 174.796 175.510 0.212 0.000 1.008 177 N CA -0.529 52.620 53.050 0.165 0.000 0.880 177 N CB 2.178 40.856 38.487 0.318 0.000 1.239 177 N HN 0.442 nan 8.380 nan 0.000 0.484 178 T N 1.338 116.063 114.554 0.284 0.000 2.737 178 T HA 0.482 4.832 4.350 -0.001 0.000 0.296 178 T C 0.739 175.587 174.700 0.248 0.000 0.922 178 T CA -0.387 61.876 62.100 0.272 0.000 1.079 178 T CB 0.881 69.925 68.868 0.293 0.000 0.892 178 T HN 0.562 nan 8.240 nan 0.000 0.514 179 A N 3.246 126.153 122.820 0.146 0.000 3.778 179 A HA 0.933 5.253 4.320 -0.001 0.000 0.156 179 A C 0.472 178.105 177.584 0.083 0.000 1.681 179 A CA -0.505 51.583 52.037 0.085 0.000 1.240 179 A CB 0.501 19.566 19.000 0.108 0.000 1.750 179 A HN 0.774 nan 8.150 nan 0.000 0.675 180 S N -2.609 113.158 115.700 0.113 0.000 2.586 180 S HA 0.283 4.753 4.470 -0.001 0.000 0.277 180 S C 0.433 175.178 174.600 0.241 0.000 1.131 180 S CA 0.029 58.325 58.200 0.159 0.000 0.848 180 S CB 0.525 63.825 63.200 0.165 0.000 1.091 180 S HN 1.097 nan 8.310 nan 0.000 0.453 181 I N 3.543 124.249 120.570 0.226 0.000 2.315 181 I HA -0.135 4.035 4.170 -0.001 0.000 0.251 181 I C 2.064 178.356 176.117 0.293 0.000 1.125 181 I CA 2.455 63.909 61.300 0.257 0.000 1.392 181 I CB -0.116 37.983 38.000 0.166 0.000 1.065 181 I HN 0.699 nan 8.210 nan 0.000 0.424 182 V N -0.590 119.468 119.914 0.240 0.000 2.720 182 V HA -0.159 3.960 4.120 -0.001 0.000 0.256 182 V C 2.475 178.654 176.094 0.142 0.000 1.082 182 V CA 1.516 63.936 62.300 0.199 0.000 1.101 182 V CB -1.574 30.392 31.823 0.239 0.000 0.693 182 V HN 0.412 nan 8.190 nan 0.000 0.479 183 A N -0.741 122.159 122.820 0.134 0.000 2.015 183 A HA -0.023 4.297 4.320 -0.001 0.000 0.219 183 A C 1.949 179.461 177.584 -0.120 0.000 1.163 183 A CA 1.767 53.787 52.037 -0.029 0.000 0.646 183 A CB -0.652 18.288 19.000 -0.100 0.000 0.806 183 A HN 0.683 nan 8.150 nan 0.000 0.448 184 Y N -0.931 119.413 120.300 0.074 0.000 2.389 184 Y HA 0.082 4.631 4.550 -0.000 0.000 0.292 184 Y C 2.264 178.189 175.900 0.041 0.000 1.117 184 Y CA 0.981 59.120 58.100 0.064 0.000 1.195 184 Y CB 0.385 38.897 38.460 0.088 0.000 1.076 184 Y HN 0.197 nan 8.280 nan 0.000 0.548 185 E N -0.244 120.078 120.200 0.204 0.000 2.431 185 E HA 0.227 4.576 4.350 -0.001 0.000 0.200 185 E C 0.995 177.651 176.600 0.094 0.000 0.995 185 E CA 0.719 57.193 56.400 0.124 0.000 0.915 185 E CB 0.469 30.236 29.700 0.111 0.000 0.930 185 E HN 0.378 nan 8.360 nan 0.000 0.496 186 G N 2.351 111.209 108.800 0.098 0.000 2.814 186 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.677 186 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.677 186 G C -0.434 174.529 174.900 0.106 0.000 1.429 186 G CA -0.142 45.010 45.100 0.087 0.000 0.868 186 G HN 0.185 nan 8.290 nan 0.000 0.553 187 N N 0.221 118.988 118.700 0.113 0.000 2.655 187 N HA 0.206 4.946 4.740 -0.001 0.000 0.277 187 N C 1.105 176.685 175.510 0.116 0.000 1.177 187 N CA 0.247 53.372 53.050 0.125 0.000 0.882 187 N CB 1.306 39.895 38.487 0.171 0.000 1.481 187 N HN 0.893 nan 8.380 nan 0.000 0.547 188 E N 0.639 120.896 120.200 0.095 0.000 2.333 188 E HA -0.134 4.215 4.350 -0.001 0.000 0.198 188 E C 0.475 177.134 176.600 0.099 0.000 1.007 188 E CA 1.609 58.062 56.400 0.088 0.000 0.845 188 E CB -0.073 29.669 29.700 0.070 0.000 0.766 188 E HN 0.556 nan 8.360 nan 0.000 0.507 189 T N -1.583 113.040 114.554 0.115 0.000 3.054 189 T HA 0.306 4.656 4.350 -0.001 0.000 0.255 189 T C 0.684 175.463 174.700 0.131 0.000 1.035 189 T CA -0.417 61.756 62.100 0.122 0.000 0.941 189 T CB 0.150 69.097 68.868 0.132 0.000 1.026 189 T HN 0.102 nan 8.240 nan 0.000 0.533 190 L N 1.248 122.556 121.223 0.142 0.000 2.725 190 L HA 0.503 4.842 4.340 -0.001 0.000 0.270 190 L C 0.835 177.811 176.870 0.178 0.000 1.422 190 L CA -0.276 54.655 54.840 0.151 0.000 0.770 190 L CB 0.422 42.572 42.059 0.151 0.000 1.081 190 L HN 0.122 nan 8.230 nan 0.000 0.527 191 I N 0.251 120.908 120.570 0.145 0.000 2.202 191 I HA -0.238 3.932 4.170 -0.001 0.000 0.242 191 I C 2.203 178.400 176.117 0.133 0.000 1.091 191 I CA 1.617 62.994 61.300 0.129 0.000 1.368 191 I CB 0.000 38.069 38.000 0.114 0.000 1.058 191 I HN 0.575 nan 8.210 nan 0.000 0.410 192 D N 0.463 120.955 120.400 0.153 0.000 2.117 192 D HA -0.297 4.343 4.640 -0.001 0.000 0.198 192 D C 2.173 178.498 176.300 0.041 0.000 0.982 192 D CA 1.394 55.495 54.000 0.169 0.000 0.828 192 D CB -1.059 39.868 40.800 0.212 0.000 0.967 192 D HN 0.466 nan 8.370 nan 0.000 0.464 193 Y N 2.272 122.538 120.300 -0.057 0.000 2.128 193 Y HA -0.282 4.268 4.550 -0.001 0.000 0.284 193 Y C 2.643 178.464 175.900 -0.132 0.000 1.154 193 Y CA 2.964 60.985 58.100 -0.132 0.000 1.149 193 Y CB -0.477 37.931 38.460 -0.086 0.000 0.976 193 Y HN 0.109 nan 8.280 nan 0.000 0.505 194 S N 0.494 116.219 115.700 0.041 0.000 2.370 194 S HA -0.270 4.200 4.470 -0.001 0.000 0.226 194 S C 2.243 176.763 174.600 -0.133 0.000 1.033 194 S CA 1.259 59.437 58.200 -0.037 0.000 1.011 194 S CB -1.292 61.956 63.200 0.080 0.000 0.852 194 S HN 0.578 nan 8.310 nan 0.000 0.457 195 A N 2.266 125.035 122.820 -0.085 0.000 1.933 195 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 195 A C 2.616 180.049 177.584 -0.252 0.000 1.175 195 A CA 2.388 54.397 52.037 -0.047 0.000 0.628 195 A CB -1.805 17.303 19.000 0.180 0.000 0.814 195 A HN 0.843 nan 8.150 nan 0.000 0.444 196 T N -2.483 111.703 114.554 -0.613 0.000 2.867 196 T HA -0.097 4.253 4.350 -0.001 0.000 0.268 196 T C 1.780 176.173 174.700 -0.511 0.000 1.057 196 T CA 1.381 62.998 62.100 -0.805 0.000 1.136 196 T CB -0.177 68.102 68.868 -0.982 0.000 0.874 196 T HN 0.310 nan 8.240 nan 0.000 0.466 197 K N 1.278 121.388 120.400 -0.483 0.000 2.103 197 K HA 0.137 4.457 4.320 -0.001 0.000 0.204 197 K C 2.667 179.151 176.600 -0.194 0.000 1.052 197 K CA 1.234 57.308 56.287 -0.356 0.000 0.945 197 K CB -1.104 31.169 32.500 -0.380 0.000 0.722 197 K HN 0.542 nan 8.250 nan 0.000 0.443 198 G N 1.385 110.085 108.800 -0.166 0.000 2.418 198 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 198 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 198 G C 1.716 176.580 174.900 -0.059 0.000 1.158 198 G CA 1.140 46.171 45.100 -0.115 0.000 0.771 198 G HN 0.357 nan 8.290 nan 0.000 0.545 199 A N 0.780 123.570 122.820 -0.049 0.000 1.902 199 A HA 0.018 4.338 4.320 -0.001 0.000 0.217 199 A C 2.392 180.010 177.584 0.058 0.000 1.181 199 A CA 1.324 53.386 52.037 0.040 0.000 0.623 199 A CB -0.360 18.677 19.000 0.062 0.000 0.818 199 A HN 0.386 nan 8.150 nan 0.000 0.443 200 I N -0.531 120.009 120.570 -0.049 0.000 2.286 200 I HA -0.208 3.961 4.170 -0.001 0.000 0.248 200 I C 2.316 178.516 176.117 0.138 0.000 1.115 200 I CA 0.993 62.310 61.300 0.028 0.000 1.392 200 I CB -0.267 37.674 38.000 -0.098 0.000 1.065 200 I HN 0.155 nan 8.210 nan 0.000 0.418 201 V N 0.983 120.930 119.914 0.054 0.000 2.343 201 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 201 V C 2.666 178.795 176.094 0.059 0.000 1.051 201 V CA 2.107 64.437 62.300 0.050 0.000 1.036 201 V CB -0.959 30.832 31.823 -0.052 0.000 0.654 201 V HN 0.506 nan 8.190 nan 0.000 0.451 202 A N -0.677 122.183 122.820 0.067 0.000 1.929 202 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 202 A C 2.086 179.740 177.584 0.117 0.000 1.176 202 A CA 1.620 53.703 52.037 0.077 0.000 0.628 202 A CB -0.657 18.394 19.000 0.084 0.000 0.816 202 A HN 0.522 nan 8.150 nan 0.000 0.444 203 F N 1.692 121.646 119.950 0.006 0.000 2.095 203 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 203 F C 2.366 178.130 175.800 -0.061 0.000 1.104 203 F CA 2.352 60.321 58.000 -0.052 0.000 1.232 203 F CB -0.800 38.128 39.000 -0.120 0.000 0.987 203 F HN 0.205 nan 8.300 nan 0.000 0.475 204 T N 0.940 115.454 114.554 -0.066 0.000 2.708 204 T HA -0.192 4.158 4.350 -0.001 0.000 0.266 204 T C 2.033 176.635 174.700 -0.164 0.000 1.037 204 T CA 1.867 63.868 62.100 -0.165 0.000 1.146 204 T CB -0.298 68.573 68.868 0.005 0.000 0.865 204 T HN 0.274 nan 8.240 nan 0.000 0.435 205 R N 0.894 121.349 120.500 -0.076 0.000 2.073 205 R HA -0.023 4.317 4.340 -0.001 0.000 0.234 205 R C 2.966 179.214 176.300 -0.087 0.000 1.134 205 R CA 1.576 57.641 56.100 -0.059 0.000 0.952 205 R CB -0.415 29.876 30.300 -0.014 0.000 0.850 205 R HN 0.236 nan 8.270 nan 0.000 0.433 206 S N 1.041 116.685 115.700 -0.093 0.000 2.368 206 S HA -0.096 4.374 4.470 -0.001 0.000 0.224 206 S C 1.799 176.308 174.600 -0.152 0.000 1.029 206 S CA 0.824 58.973 58.200 -0.085 0.000 0.988 206 S CB -0.203 62.978 63.200 -0.032 0.000 0.838 206 S HN 0.129 nan 8.310 nan 0.000 0.462 207 L N 2.347 123.391 121.223 -0.297 0.000 2.083 207 L HA -0.080 4.260 4.340 -0.001 0.000 0.209 207 L C 2.462 179.198 176.870 -0.222 0.000 1.083 207 L CA 1.946 56.577 54.840 -0.349 0.000 0.752 207 L CB -1.000 40.644 42.059 -0.691 0.000 0.899 207 L HN 0.425 nan 8.230 nan 0.000 0.433 208 S N -1.412 114.172 115.700 -0.193 0.000 2.382 208 S HA -0.280 4.190 4.470 -0.001 0.000 0.228 208 S C 1.858 176.399 174.600 -0.098 0.000 1.027 208 S CA 1.360 59.482 58.200 -0.131 0.000 0.991 208 S CB -0.669 62.466 63.200 -0.109 0.000 0.823 208 S HN 0.665 nan 8.310 nan 0.000 0.469 209 Q N 0.786 120.533 119.800 -0.088 0.000 2.084 209 Q HA -0.056 4.284 4.340 -0.001 0.000 0.202 209 Q C 2.527 178.493 176.000 -0.056 0.000 0.978 209 Q CA 1.532 57.297 55.803 -0.063 0.000 0.844 209 Q CB -0.405 28.303 28.738 -0.049 0.000 0.898 209 Q HN 0.688 nan 8.270 nan 0.000 0.426 210 S N 0.284 115.944 115.700 -0.067 0.000 2.383 210 S HA -0.047 4.423 4.470 -0.001 0.000 0.227 210 S C 1.677 176.247 174.600 -0.050 0.000 1.026 210 S CA 0.835 59.003 58.200 -0.053 0.000 0.981 210 S CB 0.061 63.225 63.200 -0.060 0.000 0.818 210 S HN 0.306 nan 8.310 nan 0.000 0.472 211 L N 0.624 121.808 121.223 -0.065 0.000 2.616 211 L HA 0.289 4.629 4.340 -0.001 0.000 0.229 211 L C 2.154 178.997 176.870 -0.046 0.000 1.110 211 L CA 0.073 54.881 54.840 -0.053 0.000 0.884 211 L CB -0.111 41.910 42.059 -0.064 0.000 1.115 211 L HN 0.193 nan 8.230 nan 0.000 0.481 212 V N 0.591 120.474 119.914 -0.050 0.000 2.380 212 V HA -0.341 3.779 4.120 -0.001 0.000 0.251 212 V C 2.279 178.355 176.094 -0.029 0.000 1.063 212 V CA 2.119 64.392 62.300 -0.045 0.000 1.055 212 V CB -0.095 31.697 31.823 -0.051 0.000 0.657 212 V HN 0.580 nan 8.190 nan 0.000 0.455 213 Q N -0.928 118.857 119.800 -0.024 0.000 2.297 213 Q HA -0.122 4.218 4.340 -0.001 0.000 0.204 213 Q C 1.895 177.887 176.000 -0.013 0.000 0.962 213 Q CA 0.957 56.751 55.803 -0.015 0.000 0.879 213 Q CB -0.041 28.689 28.738 -0.012 0.000 0.947 213 Q HN 0.599 nan 8.270 nan 0.000 0.462 214 K N -0.461 119.928 120.400 -0.017 0.000 2.444 214 K HA 0.067 4.387 4.320 -0.001 0.000 0.193 214 K C 0.687 177.279 176.600 -0.013 0.000 1.024 214 K CA 0.432 56.710 56.287 -0.014 0.000 1.077 214 K CB 0.473 32.964 32.500 -0.016 0.000 0.833 214 K HN 0.292 nan 8.250 nan 0.000 0.517 215 G N 1.999 110.790 108.800 -0.015 0.000 2.160 215 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.251 215 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.251 215 G C -0.010 174.878 174.900 -0.019 0.000 1.008 215 G CA -0.043 45.049 45.100 -0.014 0.000 0.724 215 G HN 0.281 nan 8.290 nan 0.000 0.514 216 I N 0.422 120.976 120.570 -0.026 0.000 2.362 216 I HA 0.438 4.607 4.170 -0.001 0.000 0.289 216 I C 0.729 176.819 176.117 -0.045 0.000 0.994 216 I CA -0.885 60.396 61.300 -0.031 0.000 1.158 216 I CB 1.318 39.302 38.000 -0.028 0.000 1.315 216 I HN -0.007 nan 8.210 nan 0.000 0.451 217 R N 4.848 125.320 120.500 -0.046 0.000 2.457 217 R HA 0.727 5.066 4.340 -0.001 0.000 0.284 217 R C -1.106 175.158 176.300 -0.060 0.000 1.024 217 R CA -0.757 55.308 56.100 -0.058 0.000 1.025 217 R CB 2.023 32.286 30.300 -0.061 0.000 1.063 217 R HN 0.341 nan 8.270 nan 0.000 0.493 218 V N 3.269 123.138 119.914 -0.074 0.000 2.524 218 V HA 0.383 4.502 4.120 -0.001 0.000 0.297 218 V C -0.548 175.506 176.094 -0.067 0.000 1.035 218 V CA -0.898 61.354 62.300 -0.080 0.000 0.867 218 V CB 1.576 33.317 31.823 -0.137 0.000 1.004 218 V HN 0.814 nan 8.190 nan 0.000 0.426 219 N N 2.001 120.675 118.700 -0.043 0.000 2.697 219 N HA 0.779 5.518 4.740 -0.001 0.000 0.272 219 N C -0.337 175.160 175.510 -0.022 0.000 1.381 219 N CA -0.359 52.671 53.050 -0.033 0.000 0.797 219 N CB 2.930 41.397 38.487 -0.033 0.000 1.523 219 N HN 0.805 nan 8.380 nan 0.000 0.518 220 G N -0.633 108.146 108.800 -0.034 0.000 2.733 220 G HA2 0.638 4.597 3.960 -0.001 0.000 0.288 220 G HA3 0.638 4.597 3.960 -0.001 0.000 0.288 220 G C -1.494 173.320 174.900 -0.143 0.000 1.373 220 G CA -0.339 44.734 45.100 -0.044 0.000 0.895 220 G HN 0.255 nan 8.290 nan 0.000 0.479 221 V N -0.009 119.800 119.914 -0.176 0.000 2.588 221 V HA 0.704 4.824 4.120 -0.001 0.000 0.304 221 V C 0.005 176.019 176.094 -0.133 0.000 1.042 221 V CA -0.710 61.439 62.300 -0.252 0.000 0.877 221 V CB 1.677 33.201 31.823 -0.499 0.000 0.996 221 V HN 1.210 nan 8.190 nan 0.000 0.425 222 A N 6.796 129.486 122.820 -0.216 0.000 2.511 222 A HA 0.819 5.139 4.320 -0.001 0.000 0.340 222 A C -2.766 174.796 177.584 -0.037 0.000 1.396 222 A CA -1.574 50.380 52.037 -0.138 0.000 0.887 222 A CB 0.412 19.189 19.000 -0.373 0.000 1.145 222 A HN 0.581 nan 8.150 nan 0.000 0.497 223 P HA 0.362 nan 4.420 nan 0.000 0.274 223 P C 0.797 178.162 177.300 0.108 0.000 1.231 223 P CA 0.143 63.295 63.100 0.088 0.000 0.790 223 P CB 1.357 33.137 31.700 0.134 0.000 0.951 224 G N 2.094 110.944 108.800 0.082 0.000 2.630 224 G HA2 0.397 4.356 3.960 -0.001 0.000 0.223 224 G HA3 0.397 4.356 3.960 -0.001 0.000 0.223 224 G C -2.334 172.614 174.900 0.080 0.000 1.434 224 G CA -1.150 43.990 45.100 0.065 0.000 1.057 224 G HN 0.361 nan 8.290 nan 0.000 0.570 225 P HA 0.288 nan 4.420 nan 0.000 0.275 225 P C -0.866 176.491 177.300 0.094 0.000 1.276 225 P CA 0.110 63.154 63.100 -0.094 0.000 0.782 225 P CB 0.858 32.114 31.700 -0.741 0.000 0.851 226 I N 3.128 123.965 120.570 0.444 0.000 2.474 226 I HA 0.238 4.407 4.170 -0.001 0.000 0.294 226 I C 0.334 176.795 176.117 0.572 0.000 1.005 226 I CA -1.493 60.045 61.300 0.396 0.000 1.113 226 I CB 1.660 39.792 38.000 0.220 0.000 1.289 226 I HN 0.483 nan 8.210 nan 0.000 0.436 227 W N 7.823 129.285 121.300 0.270 0.000 2.666 227 W HA 0.258 4.918 4.660 -0.000 0.000 0.365 227 W C -0.494 176.043 176.519 0.030 0.000 1.224 227 W CA 0.072 57.498 57.345 0.136 0.000 1.515 227 W CB 0.597 30.119 29.460 0.104 0.000 1.562 227 W HN 0.738 nan 8.180 nan 0.000 0.455 228 T N 2.465 116.818 114.554 -0.336 0.000 2.841 228 T HA 0.380 4.729 4.350 -0.001 0.000 0.296 228 T C -2.291 172.095 174.700 -0.523 0.000 1.166 228 T CA -1.630 60.254 62.100 -0.360 0.000 1.007 228 T CB 2.221 70.993 68.868 -0.159 0.000 1.253 228 T HN 0.007 nan 8.240 nan 0.000 0.511 229 P HA 0.022 nan 4.420 nan 0.000 0.223 229 P C 1.559 178.659 177.300 -0.334 0.000 1.144 229 P CA 0.169 63.046 63.100 -0.372 0.000 0.783 229 P CB -0.027 31.517 31.700 -0.261 0.000 0.771 230 L N -1.270 119.776 121.223 -0.294 0.000 2.131 230 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 230 L C 1.828 178.495 176.870 -0.340 0.000 1.092 230 L CA 1.842 56.511 54.840 -0.285 0.000 0.759 230 L CB -0.949 40.981 42.059 -0.215 0.000 0.903 230 L HN -0.147 nan 8.230 nan 0.000 0.435 231 I N 0.374 120.730 120.570 -0.358 0.000 2.193 231 I HA -0.076 4.094 4.170 -0.001 0.000 0.240 231 I C -0.542 175.467 176.117 -0.180 0.000 1.084 231 I CA 1.223 62.344 61.300 -0.298 0.000 1.365 231 I CB -1.942 35.691 38.000 -0.611 0.000 1.064 231 I HN 0.223 nan 8.210 nan 0.000 0.410 232 P HA -0.041 nan 4.420 nan 0.000 0.225 232 P C 1.450 178.636 177.300 -0.191 0.000 1.156 232 P CA 1.358 64.376 63.100 -0.135 0.000 0.787 232 P CB -0.122 31.454 31.700 -0.207 0.000 0.802 233 S N -0.875 114.656 115.700 -0.281 0.000 2.527 233 S HA 0.013 4.483 4.470 -0.001 0.000 0.222 233 S C 1.859 176.315 174.600 -0.240 0.000 0.985 233 S CA 0.847 58.852 58.200 -0.324 0.000 0.921 233 S CB -0.886 62.149 63.200 -0.275 0.000 0.772 233 S HN 0.277 nan 8.310 nan 0.000 0.529 234 S N -0.401 115.135 115.700 -0.274 0.000 2.599 234 S HA 0.430 4.900 4.470 -0.001 0.000 0.236 234 S C 0.044 174.458 174.600 -0.311 0.000 1.077 234 S CA -0.571 57.393 58.200 -0.394 0.000 0.906 234 S CB -0.382 62.367 63.200 -0.751 0.000 0.804 234 S HN 0.307 nan 8.310 nan 0.000 0.497 235 F N 4.068 124.026 119.950 0.014 0.000 2.399 235 F HA 0.484 5.011 4.527 -0.000 0.000 0.328 235 F C 0.733 176.581 175.800 0.079 0.000 1.084 235 F CA -1.860 56.156 58.000 0.026 0.000 1.053 235 F CB 0.635 39.631 39.000 -0.007 0.000 1.209 235 F HN 0.194 nan 8.300 nan 0.000 0.502 236 D N 0.815 121.322 120.400 0.177 0.000 2.398 236 D HA 0.037 4.676 4.640 -0.001 0.000 0.247 236 D C 0.542 176.879 176.300 0.062 0.000 1.227 236 D CA -0.215 53.757 54.000 -0.047 0.000 0.980 236 D CB 0.675 41.430 40.800 -0.075 0.000 1.106 236 D HN 0.671 nan 8.370 nan 0.000 0.493 237 E N -0.136 120.076 120.200 0.021 0.000 2.049 237 E HA -0.261 4.089 4.350 -0.001 0.000 0.198 237 E C 1.812 178.448 176.600 0.060 0.000 1.007 237 E CA 1.535 57.978 56.400 0.071 0.000 0.809 237 E CB -0.080 29.652 29.700 0.052 0.000 0.749 237 E HN 0.379 nan 8.360 nan 0.000 0.450 238 K N 1.491 121.909 120.400 0.030 0.000 2.044 238 K HA -0.243 4.077 4.320 -0.001 0.000 0.210 238 K C 2.014 178.625 176.600 0.019 0.000 1.049 238 K CA 1.712 58.011 56.287 0.020 0.000 0.927 238 K CB -0.096 32.407 32.500 0.005 0.000 0.713 238 K HN -0.170 nan 8.250 nan 0.000 0.443 239 K N 0.073 120.481 120.400 0.013 0.000 2.097 239 K HA -0.038 4.282 4.320 -0.001 0.000 0.206 239 K C 1.773 178.371 176.600 -0.004 0.000 1.049 239 K CA 1.463 57.727 56.287 -0.040 0.000 0.933 239 K CB -0.471 31.971 32.500 -0.096 0.000 0.717 239 K HN 0.067 nan 8.250 nan 0.000 0.442 240 V N 1.198 121.158 119.914 0.076 0.000 2.287 240 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 240 V C 2.242 178.421 176.094 0.141 0.000 1.053 240 V CA 2.200 64.589 62.300 0.149 0.000 1.027 240 V CB -0.870 31.079 31.823 0.209 0.000 0.646 240 V HN 0.594 nan 8.190 nan 0.000 0.447 241 S N -0.245 115.506 115.700 0.085 0.000 2.469 241 S HA -0.232 4.237 4.470 -0.001 0.000 0.238 241 S C 1.684 176.304 174.600 0.033 0.000 0.998 241 S CA 1.355 59.583 58.200 0.046 0.000 0.957 241 S CB -0.353 62.868 63.200 0.037 0.000 0.764 241 S HN 0.747 nan 8.310 nan 0.000 0.514 242 Q N -0.390 119.434 119.800 0.041 0.000 2.356 242 Q HA 0.359 4.699 4.340 -0.001 0.000 0.205 242 Q C -0.241 175.775 176.000 0.026 0.000 0.901 242 Q CA -0.495 55.315 55.803 0.012 0.000 0.938 242 Q CB 0.071 28.801 28.738 -0.014 0.000 1.081 242 Q HN 0.588 nan 8.270 nan 0.000 0.517 243 F N 1.392 121.291 119.950 -0.086 0.000 2.580 243 F HA 0.096 4.623 4.527 -0.000 0.000 0.398 243 F C 1.397 177.163 175.800 -0.057 0.000 1.023 243 F CA 1.834 59.791 58.000 -0.071 0.000 1.188 243 F CB 0.207 39.221 39.000 0.023 0.000 1.005 243 F HN 0.308 nan 8.300 nan 0.000 0.546 244 G N 2.788 111.200 108.800 -0.647 0.000 2.225 244 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.254 244 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.254 244 G C 1.250 176.007 174.900 -0.238 0.000 0.988 244 G CA 0.835 45.641 45.100 -0.491 0.000 0.625 244 G HN 1.260 nan 8.290 nan 0.000 0.527 245 S N 1.376 116.976 115.700 -0.167 0.000 2.447 245 S HA -0.111 4.358 4.470 -0.001 0.000 0.233 245 S C 1.973 176.516 174.600 -0.095 0.000 1.006 245 S CA 1.673 59.811 58.200 -0.104 0.000 0.957 245 S CB -0.373 62.785 63.200 -0.071 0.000 0.773 245 S HN 0.931 nan 8.310 nan 0.000 0.507 246 N N 2.330 120.962 118.700 -0.113 0.000 2.463 246 N HA 0.024 4.764 4.740 -0.001 0.000 0.181 246 N C 0.719 176.181 175.510 -0.079 0.000 1.078 246 N CA 0.670 53.669 53.050 -0.086 0.000 0.902 246 N CB -0.925 37.513 38.487 -0.081 0.000 0.970 246 N HN 0.573 nan 8.380 nan 0.000 0.451 247 V N -2.832 117.023 119.914 -0.098 0.000 3.083 247 V HA 0.515 4.634 4.120 -0.001 0.000 0.306 247 V C -2.180 173.877 176.094 -0.062 0.000 1.077 247 V CA -2.031 60.222 62.300 -0.078 0.000 1.073 247 V CB 0.148 31.917 31.823 -0.091 0.000 1.081 247 V HN -0.141 nan 8.190 nan 0.000 0.474 251 R N -1.331 119.120 120.500 -0.081 0.000 2.687 251 R HA 0.626 4.966 4.340 -0.001 0.000 0.265 251 R C -3.360 172.873 176.300 -0.113 0.000 1.048 251 R CA -1.559 54.492 56.100 -0.082 0.000 0.884 251 R CB 1.107 31.381 30.300 -0.044 0.000 1.258 251 R HN -0.219 nan 8.270 nan 0.000 0.469 252 P HA 0.249 nan 4.420 nan 0.000 0.279 252 P C -0.247 177.049 177.300 -0.007 0.000 1.252 252 P CA -0.252 62.782 63.100 -0.111 0.000 0.811 252 P CB 1.097 32.798 31.700 0.002 0.000 1.035 253 G N 1.224 110.037 108.800 0.021 0.000 2.476 253 G HA2 0.341 4.301 3.960 -0.001 0.000 0.286 253 G HA3 0.341 4.301 3.960 -0.001 0.000 0.286 253 G C -0.551 174.394 174.900 0.075 0.000 1.177 253 G CA -0.340 44.766 45.100 0.009 0.000 0.870 253 G HN 0.379 nan 8.290 nan 0.000 0.528 254 Q N 0.496 120.287 119.800 -0.015 0.000 2.226 254 Q HA 0.245 4.585 4.340 -0.001 0.000 0.256 254 Q C -1.692 174.287 176.000 -0.035 0.000 0.962 254 Q CA -1.971 53.866 55.803 0.057 0.000 0.887 254 Q CB 2.049 30.863 28.738 0.127 0.000 1.282 254 Q HN 0.173 nan 8.270 nan 0.000 0.449 255 P HA -0.190 nan 4.420 nan 0.000 0.216 255 P C 1.145 178.454 177.300 0.014 0.000 1.150 255 P CA 1.475 64.605 63.100 0.049 0.000 0.843 255 P CB -0.148 31.607 31.700 0.092 0.000 0.787 256 Y N 0.358 120.667 120.300 0.015 0.000 2.403 256 Y HA -0.094 4.456 4.550 -0.001 0.000 0.291 256 Y C 1.522 177.422 175.900 0.000 0.000 1.143 256 Y CA 1.003 59.088 58.100 -0.025 0.000 1.257 256 Y CB -1.615 36.807 38.460 -0.062 0.000 0.984 256 Y HN 0.039 nan 8.280 nan 0.000 0.550 257 E N 0.310 120.088 120.200 -0.703 0.000 2.418 257 E HA -0.028 4.321 4.350 -0.001 0.000 0.197 257 E C 1.493 178.015 176.600 -0.130 0.000 1.026 257 E CA 0.708 56.814 56.400 -0.489 0.000 0.862 257 E CB -0.046 29.345 29.700 -0.515 0.000 0.799 257 E HN 0.519 nan 8.360 nan 0.000 0.518 258 L N 0.006 121.204 121.223 -0.042 0.000 2.416 258 L HA 0.097 4.437 4.340 -0.001 0.000 0.216 258 L C 2.281 179.285 176.870 0.223 0.000 1.098 258 L CA 0.508 55.415 54.840 0.111 0.000 0.840 258 L CB -0.065 42.093 42.059 0.165 0.000 0.981 258 L HN 0.036 nan 8.230 nan 0.000 0.462 259 A N 0.966 123.848 122.820 0.104 0.000 1.892 259 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 259 A C -0.137 177.583 177.584 0.228 0.000 1.188 259 A CA 1.895 53.993 52.037 0.101 0.000 0.631 259 A CB -1.848 17.123 19.000 -0.049 0.000 0.822 259 A HN 0.264 nan 8.150 nan 0.000 0.447 260 P HA -0.093 nan 4.420 nan 0.000 0.218 260 P C 1.643 179.100 177.300 0.262 0.000 1.148 260 P CA 1.731 64.980 63.100 0.247 0.000 0.822 260 P CB -0.135 31.704 31.700 0.232 0.000 0.784 261 A N -1.236 121.708 122.820 0.207 0.000 1.908 261 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 261 A C 2.063 179.761 177.584 0.191 0.000 1.181 261 A CA 1.532 53.652 52.037 0.139 0.000 0.627 261 A CB -1.899 17.099 19.000 -0.003 0.000 0.818 261 A HN 0.162 nan 8.150 nan 0.000 0.445 262 Y N -0.449 119.973 120.300 0.203 0.000 2.200 262 Y HA -0.150 4.400 4.550 -0.001 0.000 0.290 262 Y C 2.592 178.741 175.900 0.414 0.000 1.137 262 Y CA 1.279 59.550 58.100 0.285 0.000 1.163 262 Y CB -0.434 38.144 38.460 0.197 0.000 0.988 262 Y HN 0.101 nan 8.280 nan 0.000 0.518 263 V N -0.608 119.652 119.914 0.575 0.000 2.343 263 V HA -0.341 3.779 4.120 -0.001 0.000 0.247 263 V C 2.011 178.230 176.094 0.208 0.000 1.051 263 V CA 2.078 64.587 62.300 0.347 0.000 1.036 263 V CB -0.909 31.120 31.823 0.344 0.000 0.654 263 V HN 0.486 nan 8.190 nan 0.000 0.451 264 Y N 0.730 121.110 120.300 0.133 0.000 2.097 264 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 264 Y C 2.166 178.092 175.900 0.044 0.000 1.152 264 Y CA 1.816 59.959 58.100 0.073 0.000 1.136 264 Y CB -0.334 38.163 38.460 0.062 0.000 0.975 264 Y HN 0.165 nan 8.280 nan 0.000 0.498 265 L N -0.308 120.919 121.223 0.008 0.000 2.217 265 L HA -0.102 4.238 4.340 -0.001 0.000 0.211 265 L C 2.617 179.434 176.870 -0.088 0.000 1.107 265 L CA 0.906 55.681 54.840 -0.109 0.000 0.783 265 L CB -0.739 41.323 42.059 0.004 0.000 0.919 265 L HN 0.350 nan 8.230 nan 0.000 0.442 266 A N -0.529 122.274 122.820 -0.028 0.000 2.021 266 A HA 0.017 4.337 4.320 -0.001 0.000 0.216 266 A C 1.500 178.988 177.584 -0.160 0.000 1.163 266 A CA 0.762 52.744 52.037 -0.091 0.000 0.676 266 A CB -0.197 18.660 19.000 -0.238 0.000 0.818 266 A HN 0.438 nan 8.150 nan 0.000 0.453 267 S N -0.772 114.832 115.700 -0.161 0.000 2.730 267 S HA 0.359 4.829 4.470 -0.001 0.000 0.284 267 S C 1.010 175.527 174.600 -0.138 0.000 1.153 267 S CA 0.218 58.334 58.200 -0.140 0.000 0.995 267 S CB 1.177 64.317 63.200 -0.101 0.000 1.058 267 S HN 0.663 nan 8.310 nan 0.000 0.552 268 S N -0.505 115.137 115.700 -0.097 0.000 2.603 268 S HA -0.049 4.420 4.470 -0.001 0.000 0.229 268 S C 0.675 175.223 174.600 -0.086 0.000 0.972 268 S CA 0.575 58.727 58.200 -0.080 0.000 0.935 268 S CB -0.691 62.480 63.200 -0.048 0.000 0.769 268 S HN 0.682 nan 8.310 nan 0.000 0.536 269 D N 2.692 123.029 120.400 -0.105 0.000 2.221 269 D HA -0.069 4.571 4.640 -0.001 0.000 0.204 269 D C 1.537 177.711 176.300 -0.211 0.000 0.982 269 D CA 1.585 55.535 54.000 -0.084 0.000 0.857 269 D CB -0.283 40.516 40.800 -0.002 0.000 0.934 269 D HN 0.695 nan 8.370 nan 0.000 0.475 270 S N -0.629 114.819 115.700 -0.419 0.000 2.537 270 S HA 0.130 4.600 4.470 -0.001 0.000 0.246 270 S C 1.505 176.004 174.600 -0.168 0.000 1.036 270 S CA 0.042 57.962 58.200 -0.466 0.000 1.041 270 S CB 0.213 62.907 63.200 -0.844 0.000 0.799 270 S HN 0.087 nan 8.310 nan 0.000 0.456 271 S N 0.570 116.227 115.700 -0.072 0.000 2.402 271 S HA -0.208 4.262 4.470 -0.001 0.000 0.233 271 S C 1.083 175.740 174.600 0.095 0.000 1.030 271 S CA 0.841 59.042 58.200 0.001 0.000 1.003 271 S CB -0.848 62.361 63.200 0.015 0.000 0.813 271 S HN 0.668 nan 8.310 nan 0.000 0.477 272 Y N 1.800 122.074 120.300 -0.043 0.000 2.532 272 Y HA 0.523 5.073 4.550 -0.001 0.000 0.283 272 Y C -0.295 175.598 175.900 -0.011 0.000 1.181 272 Y CA -1.213 56.876 58.100 -0.018 0.000 1.256 272 Y CB 0.228 38.688 38.460 0.000 0.000 1.112 272 Y HN 0.068 nan 8.280 nan 0.000 0.521 273 V N 0.524 120.417 119.914 -0.034 0.000 2.409 273 V HA 0.529 4.649 4.120 -0.001 0.000 0.291 273 V C -0.107 175.934 176.094 -0.088 0.000 1.020 273 V CA -0.495 61.766 62.300 -0.065 0.000 0.848 273 V CB 1.557 33.379 31.823 -0.002 0.000 0.990 273 V HN 0.154 nan 8.190 nan 0.000 0.430 274 T N 2.625 117.118 114.554 -0.102 0.000 2.932 274 T HA 0.598 4.948 4.350 -0.001 0.000 0.318 274 T C 0.534 175.189 174.700 -0.075 0.000 1.265 274 T CA 0.746 62.794 62.100 -0.087 0.000 1.036 274 T CB 1.451 70.261 68.868 -0.096 0.000 1.209 274 T HN 1.641 nan 8.240 nan 0.000 0.484 275 G N 2.537 111.300 108.800 -0.062 0.000 2.159 275 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.256 275 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.256 275 G C 0.035 174.926 174.900 -0.016 0.000 0.977 275 G CA 0.415 45.486 45.100 -0.048 0.000 0.652 275 G HN 0.736 nan 8.290 nan 0.000 0.531 279 H N 5.100 124.097 119.070 -0.122 0.000 2.640 279 H HA 0.522 5.078 4.556 -0.001 0.000 0.297 279 H C -0.472 174.801 175.328 -0.091 0.000 1.073 279 H CA -0.286 55.680 56.048 -0.138 0.000 1.305 279 H CB 2.227 31.872 29.762 -0.195 0.000 1.404 279 H HN 0.220 nan 8.280 nan 0.000 0.459 280 V N 5.188 125.106 119.914 0.007 0.000 2.266 280 V HA 0.042 4.162 4.120 -0.001 0.000 0.266 280 V C 0.249 176.352 176.094 0.014 0.000 1.036 280 V CA -0.676 61.626 62.300 0.003 0.000 0.828 280 V CB 0.312 32.133 31.823 -0.003 0.000 1.081 280 V HN 0.771 nan 8.190 nan 0.000 0.449 281 N N 1.550 120.256 118.700 0.010 0.000 2.217 281 N HA 0.245 4.984 4.740 -0.001 0.000 0.239 281 N C 0.955 176.449 175.510 -0.025 0.000 1.330 281 N CA 0.264 53.316 53.050 0.003 0.000 0.838 281 N CB 0.942 39.444 38.487 0.025 0.000 1.287 281 N HN 0.641 nan 8.380 nan 0.000 0.498 282 G N -0.637 108.144 108.800 -0.031 0.000 2.143 282 G HA2 0.043 4.003 3.960 -0.001 0.000 0.249 282 G HA3 0.043 4.003 3.960 -0.001 0.000 0.249 282 G C 0.832 175.708 174.900 -0.040 0.000 0.981 282 G CA 0.399 45.474 45.100 -0.042 0.000 0.665 282 G HN 1.513 nan 8.290 nan 0.000 0.528 283 G N -2.565 106.213 108.800 -0.036 0.000 2.148 283 G HA2 0.067 4.027 3.960 -0.001 0.000 0.203 283 G HA3 0.067 4.027 3.960 -0.001 0.000 0.203 283 G C 0.288 175.161 174.900 -0.045 0.000 0.993 283 G CA 0.279 45.356 45.100 -0.039 0.000 0.661 283 G HN 1.609 nan 8.290 nan 0.000 0.518 284 V N 2.882 122.768 119.914 -0.047 0.000 2.470 284 V HA 0.324 4.444 4.120 -0.001 0.000 0.276 284 V C 1.086 177.133 176.094 -0.079 0.000 1.040 284 V CA -0.629 61.641 62.300 -0.050 0.000 1.008 284 V CB 1.032 32.834 31.823 -0.036 0.000 0.990 284 V HN 0.254 nan 8.190 nan 0.000 0.477 285 I N 6.298 126.824 120.570 -0.072 0.000 2.441 285 I HA 0.126 4.296 4.170 -0.001 0.000 0.287 285 I C 0.782 176.835 176.117 -0.107 0.000 1.049 285 I CA 0.273 61.517 61.300 -0.093 0.000 1.381 285 I CB 1.345 39.309 38.000 -0.061 0.000 1.409 285 I HN 0.594 nan 8.210 nan 0.000 0.523 286 V N 2.506 122.311 119.914 -0.182 0.000 3.078 286 V HA 0.358 4.478 4.120 -0.001 0.000 0.344 286 V C 0.708 176.740 176.094 -0.103 0.000 1.409 286 V CA -0.400 61.801 62.300 -0.165 0.000 1.146 286 V CB -0.554 31.041 31.823 -0.381 0.000 1.126 286 V HN 0.898 nan 8.190 nan 0.000 0.513 287 N N 0.848 119.498 118.700 -0.083 0.000 2.747 287 N HA -0.131 4.609 4.740 -0.001 0.000 0.249 287 N C 0.483 175.966 175.510 -0.045 0.000 1.107 287 N CA 1.085 54.112 53.050 -0.038 0.000 0.707 287 N CB -1.179 37.313 38.487 0.008 0.000 1.054 287 N HN 1.025 nan 8.380 nan 0.000 0.555 288 G N 0.000 108.723 108.800 -0.129 0.000 5.446 288 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 288 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 288 G CA 0.000 45.032 45.100 -0.114 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925