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 1jyc_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 D N 0.717 121.119 120.400 0.003 0.000 2.354 2 D HA 0.405 5.045 4.640 -0.000 0.000 0.238 2 D C -0.331 175.984 176.300 0.026 0.000 1.250 2 D CA 0.838 54.838 54.000 0.001 0.000 0.911 2 D CB 0.483 41.258 40.800 -0.042 0.000 1.163 2 D HN 0.378 nan 8.370 nan 0.000 0.456 3 T N 1.677 116.254 114.554 0.038 0.000 2.809 3 T HA 0.367 4.717 4.350 -0.000 0.000 0.296 3 T C -0.028 174.709 174.700 0.062 0.000 1.015 3 T CA -0.618 61.521 62.100 0.064 0.000 0.954 3 T CB 0.471 69.387 68.868 0.080 0.000 0.950 3 T HN 0.121 nan 8.240 nan 0.000 0.450 4 I N 3.269 123.881 120.570 0.071 0.000 2.562 4 I HA 0.620 4.790 4.170 -0.000 0.000 0.301 4 I C -0.232 175.959 176.117 0.122 0.000 1.003 4 I CA -1.174 60.160 61.300 0.057 0.000 1.127 4 I CB 1.836 39.770 38.000 -0.110 0.000 1.304 4 I HN 0.262 nan 8.210 nan 0.000 0.446 5 V N 4.022 124.003 119.914 0.112 0.000 2.569 5 V HA 0.825 4.945 4.120 -0.000 0.000 0.301 5 V C -0.243 175.930 176.094 0.132 0.000 1.044 5 V CA -0.435 61.942 62.300 0.128 0.000 0.874 5 V CB 1.745 33.630 31.823 0.104 0.000 1.002 5 V HN 0.975 nan 8.190 nan 0.000 0.424 6 A N 4.152 127.074 122.820 0.169 0.000 2.587 6 A HA 0.932 5.252 4.320 -0.000 0.000 0.293 6 A C -1.518 176.190 177.584 0.206 0.000 1.087 6 A CA -0.623 51.521 52.037 0.178 0.000 0.692 6 A CB 2.337 21.422 19.000 0.141 0.000 1.291 6 A HN 0.652 nan 8.150 nan 0.000 0.407 7 V N 2.420 122.486 119.914 0.253 0.000 2.326 7 V HA 0.358 4.478 4.120 -0.000 0.000 0.281 7 V C -0.164 176.027 176.094 0.161 0.000 1.015 7 V CA -0.348 62.086 62.300 0.222 0.000 0.823 7 V CB 1.044 33.046 31.823 0.298 0.000 1.009 7 V HN 0.989 nan 8.190 nan 0.000 0.436 8 E N 5.280 125.530 120.200 0.082 0.000 2.242 8 E HA 0.620 4.970 4.350 -0.000 0.000 0.275 8 E C -1.211 175.325 176.600 -0.106 0.000 1.002 8 E CA -0.926 55.481 56.400 0.013 0.000 0.841 8 E CB 1.747 31.463 29.700 0.027 0.000 1.109 8 E HN 0.343 nan 8.360 nan 0.000 0.394 9 L N 3.086 124.205 121.223 -0.174 0.000 2.426 9 L HA 0.215 4.555 4.340 -0.000 0.000 0.255 9 L C -0.564 176.226 176.870 -0.134 0.000 1.080 9 L CA -0.337 54.272 54.840 -0.385 0.000 0.960 9 L CB 0.512 42.206 42.059 -0.607 0.000 1.326 9 L HN 0.621 nan 8.230 nan 0.000 0.441 10 D N 0.546 120.851 120.400 -0.159 0.000 2.358 10 D HA 0.061 4.701 4.640 -0.000 0.000 0.258 10 D C 1.259 177.608 176.300 0.082 0.000 1.223 10 D CA 0.256 54.169 54.000 -0.145 0.000 0.886 10 D CB 1.333 41.778 40.800 -0.592 0.000 1.120 10 D HN 0.570 nan 8.370 nan 0.000 0.482 11 T N 1.168 115.832 114.554 0.184 0.000 3.057 11 T HA 0.017 4.367 4.350 -0.000 0.000 0.254 11 T C 0.539 175.332 174.700 0.156 0.000 1.094 11 T CA 0.104 62.353 62.100 0.248 0.000 1.088 11 T CB 0.019 69.040 68.868 0.255 0.000 0.934 11 T HN 0.338 nan 8.240 nan 0.000 0.497 12 Y N 3.134 123.399 120.300 -0.057 0.000 2.376 12 Y HA 0.509 5.059 4.550 -0.000 0.000 0.340 12 Y C -2.887 172.986 175.900 -0.045 0.000 0.965 12 Y CA -2.916 55.044 58.100 -0.234 0.000 1.078 12 Y CB 2.367 40.669 38.460 -0.263 0.000 1.193 12 Y HN -0.102 nan 8.280 nan 0.000 0.452 13 P HA 0.197 nan 4.420 nan 0.000 0.280 13 P C -1.504 175.802 177.300 0.010 0.000 1.386 13 P CA -0.241 62.797 63.100 -0.103 0.000 0.899 13 P CB 0.171 31.733 31.700 -0.231 0.000 1.098 14 N N 1.660 120.456 118.700 0.160 0.000 3.083 14 N HA 0.061 4.801 4.740 -0.000 0.000 0.260 14 N C 1.485 177.019 175.510 0.040 0.000 1.163 14 N CA -0.255 52.889 53.050 0.157 0.000 1.060 14 N CB 0.146 38.723 38.487 0.150 0.000 1.345 14 N HN 0.326 nan 8.380 nan 0.000 0.515 15 T N -2.596 111.955 114.554 -0.005 0.000 3.025 15 T HA -0.221 4.129 4.350 -0.000 0.000 0.270 15 T C 1.034 175.719 174.700 -0.025 0.000 1.126 15 T CA 1.102 63.173 62.100 -0.048 0.000 1.105 15 T CB -0.357 68.473 68.868 -0.064 0.000 0.884 15 T HN 0.464 nan 8.240 nan 0.000 0.522 16 D N 1.867 122.269 120.400 0.004 0.000 2.378 16 D HA 0.022 4.661 4.640 -0.000 0.000 0.227 16 D C 1.302 177.597 176.300 -0.009 0.000 1.012 16 D CA 0.312 54.313 54.000 0.002 0.000 0.905 16 D CB -0.618 40.193 40.800 0.018 0.000 0.895 16 D HN 0.800 nan 8.370 nan 0.000 0.532 17 I N -6.304 114.257 120.570 -0.016 0.000 3.809 17 I HA 0.596 4.766 4.170 -0.000 0.000 0.325 17 I C 0.939 177.028 176.117 -0.046 0.000 1.447 17 I CA -0.327 60.956 61.300 -0.029 0.000 1.027 17 I CB 0.775 38.761 38.000 -0.024 0.000 1.567 17 I HN 0.034 nan 8.210 nan 0.000 0.616 18 G N 0.683 109.449 108.800 -0.057 0.000 2.391 18 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.204 18 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.204 18 G C -0.192 174.632 174.900 -0.127 0.000 1.012 18 G CA -0.001 45.050 45.100 -0.081 0.000 0.651 18 G HN 0.413 nan 8.290 nan 0.000 0.494 19 D N 3.364 123.693 120.400 -0.119 0.000 2.571 19 D HA 0.379 5.019 4.640 -0.000 0.000 0.231 19 D C -1.741 174.325 176.300 -0.390 0.000 1.133 19 D CA -0.112 53.737 54.000 -0.251 0.000 0.862 19 D CB 0.886 41.649 40.800 -0.061 0.000 1.179 19 D HN 0.201 nan 8.370 nan 0.000 0.474 20 P HA 0.103 nan 4.420 nan 0.000 0.274 20 P C -0.138 176.700 177.300 -0.770 0.000 1.256 20 P CA -0.342 62.323 63.100 -0.726 0.000 0.795 20 P CB 0.565 31.683 31.700 -0.971 0.000 1.038 21 S N 0.674 115.936 115.700 -0.730 0.000 3.456 21 S HA 0.239 4.709 4.470 -0.000 0.000 0.229 21 S C -0.702 173.715 174.600 -0.305 0.000 1.416 21 S CA 0.071 58.028 58.200 -0.406 0.000 1.197 21 S CB -1.603 61.505 63.200 -0.153 0.000 1.201 21 S HN 0.378 nan 8.310 nan 0.000 0.479 22 Y N -3.628 116.681 120.300 0.016 0.000 2.765 22 Y HA 0.456 5.006 4.550 -0.000 0.000 0.350 22 Y C -3.654 172.377 175.900 0.218 0.000 1.196 22 Y CA -3.014 55.131 58.100 0.076 0.000 1.119 22 Y CB -0.359 38.139 38.460 0.063 0.000 1.368 22 Y HN -0.158 nan 8.280 nan 0.000 0.463 23 P HA 0.185 nan 4.420 nan 0.000 0.266 23 P C -0.745 176.957 177.300 0.670 0.000 1.195 23 P CA 0.817 64.177 63.100 0.432 0.000 0.768 23 P CB 0.241 32.063 31.700 0.204 0.000 0.838 24 H N 1.254 120.620 119.070 0.493 0.000 2.990 24 H HA 0.570 5.126 4.556 -0.000 0.000 0.343 24 H C -1.089 174.425 175.328 0.310 0.000 1.270 24 H CA -1.026 55.298 56.048 0.459 0.000 1.118 24 H CB 0.706 30.669 29.762 0.336 0.000 1.861 24 H HN 0.165 nan 8.280 nan 0.000 0.544 25 I N 0.294 120.997 120.570 0.221 0.000 2.562 25 I HA 0.616 4.786 4.170 -0.000 0.000 0.301 25 I C 0.310 176.493 176.117 0.111 0.000 1.003 25 I CA -0.520 60.771 61.300 -0.016 0.000 1.127 25 I CB 2.056 40.005 38.000 -0.086 0.000 1.304 25 I HN 0.856 nan 8.210 nan 0.000 0.446 26 G N 5.342 114.179 108.800 0.062 0.000 2.677 26 G HA2 0.648 4.608 3.960 -0.000 0.000 0.291 26 G HA3 0.648 4.608 3.960 -0.000 0.000 0.291 26 G C -1.517 173.428 174.900 0.075 0.000 1.435 26 G CA -0.503 44.659 45.100 0.104 0.000 0.826 26 G HN 0.418 nan 8.290 nan 0.000 0.491 27 I N 1.601 122.198 120.570 0.046 0.000 2.355 27 I HA 0.291 4.460 4.170 -0.000 0.000 0.288 27 I C -1.063 175.046 176.117 -0.015 0.000 0.999 27 I CA -0.767 60.558 61.300 0.042 0.000 1.163 27 I CB 1.836 39.861 38.000 0.042 0.000 1.316 27 I HN 0.228 nan 8.210 nan 0.000 0.454 28 D N 7.765 128.200 120.400 0.058 0.000 2.217 28 D HA 0.453 5.093 4.640 -0.000 0.000 0.243 28 D C -0.350 176.006 176.300 0.094 0.000 1.054 28 D CA -0.222 53.812 54.000 0.056 0.000 0.838 28 D CB 2.738 43.636 40.800 0.164 0.000 1.162 28 D HN 0.175 nan 8.370 nan 0.000 0.472 29 I N 2.112 122.706 120.570 0.039 0.000 2.464 29 I HA 0.116 4.286 4.170 -0.000 0.000 0.277 29 I C 0.649 176.816 176.117 0.083 0.000 1.040 29 I CA -0.485 60.864 61.300 0.081 0.000 1.153 29 I CB 0.791 38.833 38.000 0.071 0.000 1.274 29 I HN 0.461 nan 8.210 nan 0.000 0.469 30 K N 1.373 121.878 120.400 0.174 0.000 3.349 30 K HA -0.198 4.122 4.320 -0.000 0.000 0.310 30 K C 0.243 176.893 176.600 0.084 0.000 1.267 30 K CA 1.149 57.553 56.287 0.194 0.000 0.920 30 K CB -0.769 31.796 32.500 0.107 0.000 1.240 30 K HN 0.600 nan 8.250 nan 0.000 0.453 31 S N -0.920 114.694 115.700 -0.143 0.000 2.537 31 S HA 0.339 4.809 4.470 -0.000 0.000 0.270 31 S C 0.206 174.203 174.600 -1.005 0.000 1.142 31 S CA -0.397 57.462 58.200 -0.568 0.000 0.870 31 S CB 2.215 65.250 63.200 -0.275 0.000 1.112 31 S HN 0.084 nan 8.310 nan 0.000 0.466 32 V N 4.068 123.174 119.914 -1.346 0.000 3.141 32 V HA 0.200 4.320 4.120 -0.000 0.000 0.265 32 V C 0.859 176.752 176.094 -0.336 0.000 1.126 32 V CA 1.269 63.042 62.300 -0.877 0.000 1.141 32 V CB -0.532 30.964 31.823 -0.545 0.000 0.743 32 V HN 0.705 nan 8.190 nan 0.000 0.492 33 R N 1.616 121.937 120.500 -0.298 0.000 2.308 33 R HA 0.269 4.609 4.340 -0.000 0.000 0.325 33 R C 0.482 176.698 176.300 -0.140 0.000 1.161 33 R CA -0.063 55.938 56.100 -0.165 0.000 1.022 33 R CB 0.374 30.588 30.300 -0.143 0.000 1.091 33 R HN 0.389 nan 8.270 nan 0.000 0.497 34 S N 2.675 118.321 115.700 -0.090 0.000 2.561 34 S HA -0.058 4.412 4.470 -0.000 0.000 0.294 34 S C 1.178 175.693 174.600 -0.141 0.000 1.294 34 S CA -0.124 58.026 58.200 -0.083 0.000 1.055 34 S CB 0.671 63.868 63.200 -0.004 0.000 0.819 34 S HN 0.462 nan 8.310 nan 0.000 0.503 35 K N 1.270 121.518 120.400 -0.252 0.000 2.228 35 K HA 0.130 4.450 4.320 -0.000 0.000 0.202 35 K C 0.584 176.990 176.600 -0.323 0.000 1.051 35 K CA 0.915 56.964 56.287 -0.396 0.000 0.960 35 K CB -0.007 31.952 32.500 -0.902 0.000 0.743 35 K HN 0.635 nan 8.250 nan 0.000 0.458 36 K N 0.234 120.494 120.400 -0.233 0.000 2.557 36 K HA 0.173 4.493 4.320 -0.000 0.000 0.261 36 K C -1.355 175.255 176.600 0.017 0.000 0.932 36 K CA -0.341 55.909 56.287 -0.062 0.000 0.829 36 K CB 1.744 34.251 32.500 0.012 0.000 1.358 36 K HN 0.014 nan 8.250 nan 0.000 0.430 37 T N -0.643 113.953 114.554 0.069 0.000 2.865 37 T HA 0.912 5.262 4.350 -0.000 0.000 0.294 37 T C -1.187 173.611 174.700 0.164 0.000 1.119 37 T CA -0.881 61.301 62.100 0.136 0.000 1.007 37 T CB 1.826 70.782 68.868 0.148 0.000 1.225 37 T HN 0.673 nan 8.240 nan 0.000 0.515 38 A N 0.865 123.820 122.820 0.225 0.000 2.520 38 A HA 0.751 5.071 4.320 -0.000 0.000 0.298 38 A C -0.548 177.218 177.584 0.302 0.000 1.051 38 A CA -1.024 51.140 52.037 0.211 0.000 0.690 38 A CB 1.572 20.661 19.000 0.148 0.000 1.281 38 A HN 1.088 nan 8.150 nan 0.000 0.402 39 K N 0.495 121.014 120.400 0.199 0.000 2.414 39 K HA 0.273 4.593 4.320 -0.000 0.000 0.272 39 K C -1.067 175.699 176.600 0.276 0.000 0.993 39 K CA 0.300 56.653 56.287 0.111 0.000 0.964 39 K CB 0.456 32.760 32.500 -0.327 0.000 0.925 39 K HN 0.674 nan 8.250 nan 0.000 0.487 40 W N 4.225 125.595 121.300 0.117 0.000 2.830 40 W HA 0.312 4.972 4.660 -0.000 0.000 0.335 40 W C -1.393 175.207 176.519 0.134 0.000 1.043 40 W CA -0.938 56.485 57.345 0.129 0.000 1.239 40 W CB 0.808 30.358 29.460 0.150 0.000 1.378 40 W HN 0.620 nan 8.180 nan 0.000 0.456 41 N N 6.878 125.536 118.700 -0.069 0.000 2.968 41 N HA 0.057 4.797 4.740 -0.000 0.000 0.271 41 N C 0.523 175.744 175.510 -0.483 0.000 1.174 41 N CA -0.380 52.541 53.050 -0.215 0.000 1.096 41 N CB 0.408 38.865 38.487 -0.050 0.000 1.403 41 N HN 0.291 nan 8.380 nan 0.000 0.522 42 M N 1.579 120.614 119.600 -0.943 0.000 2.250 42 M HA -0.066 4.414 4.480 -0.000 0.000 0.337 42 M C -0.363 175.668 176.300 -0.448 0.000 1.161 42 M CA 0.943 55.645 55.300 -0.996 0.000 1.088 42 M CB 0.385 32.333 32.600 -1.087 0.000 1.639 42 M HN 0.406 nan 8.290 nan 0.000 0.447 43 Q N 4.114 123.663 119.800 -0.418 0.000 2.607 43 Q HA 0.201 4.541 4.340 -0.000 0.000 0.247 43 Q C -0.902 174.940 176.000 -0.264 0.000 1.033 43 Q CA -0.406 55.092 55.803 -0.508 0.000 0.769 43 Q CB 0.446 28.589 28.738 -0.992 0.000 1.169 43 Q HN 0.736 nan 8.270 nan 0.000 0.508 44 N N 0.367 118.982 118.700 -0.141 0.000 2.292 44 N HA -0.017 4.723 4.740 -0.000 0.000 0.258 44 N C 1.140 176.628 175.510 -0.038 0.000 1.261 44 N CA 2.157 55.184 53.050 -0.038 0.000 0.845 44 N CB 0.302 38.765 38.487 -0.040 0.000 1.064 44 N HN 0.737 nan 8.380 nan 0.000 0.471 45 G N 1.179 109.995 108.800 0.027 0.000 2.308 45 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.221 45 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.221 45 G C 0.001 174.922 174.900 0.035 0.000 1.032 45 G CA 0.495 45.609 45.100 0.023 0.000 0.623 45 G HN 0.772 nan 8.290 nan 0.000 0.506 46 K N 0.494 120.905 120.400 0.019 0.000 2.295 46 K HA 0.745 5.065 4.320 -0.000 0.000 0.239 46 K C 0.216 176.941 176.600 0.208 0.000 0.991 46 K CA -0.805 55.519 56.287 0.061 0.000 0.845 46 K CB 1.849 34.337 32.500 -0.020 0.000 1.197 46 K HN 0.322 nan 8.250 nan 0.000 0.441 47 V N 2.445 122.453 119.914 0.157 0.000 2.521 47 V HA 0.422 4.542 4.120 -0.000 0.000 0.286 47 V C 0.805 176.920 176.094 0.035 0.000 1.034 47 V CA 0.383 62.730 62.300 0.078 0.000 1.045 47 V CB 0.538 32.382 31.823 0.034 0.000 0.974 47 V HN 0.807 nan 8.190 nan 0.000 0.480 48 G N 3.417 111.936 108.800 -0.468 0.000 2.685 48 G HA2 0.710 4.670 3.960 -0.000 0.000 0.298 48 G HA3 0.710 4.670 3.960 -0.000 0.000 0.298 48 G C -0.813 173.479 174.900 -1.013 0.000 1.277 48 G CA -0.484 44.052 45.100 -0.941 0.000 0.986 48 G HN 0.577 nan 8.290 nan 0.000 0.487 49 T N -0.373 113.780 114.554 -0.669 0.000 2.893 49 T HA 0.685 5.035 4.350 -0.000 0.000 0.293 49 T C -0.571 173.963 174.700 -0.275 0.000 1.027 49 T CA -0.103 61.755 62.100 -0.404 0.000 0.988 49 T CB 1.735 70.471 68.868 -0.219 0.000 1.043 49 T HN 1.036 nan 8.240 nan 0.000 0.461 50 A N 2.381 124.980 122.820 -0.367 0.000 2.343 50 A HA 0.698 5.018 4.320 -0.000 0.000 0.308 50 A C -1.358 176.078 177.584 -0.248 0.000 1.092 50 A CA -0.521 51.282 52.037 -0.391 0.000 0.751 50 A CB 0.723 19.230 19.000 -0.822 0.000 1.203 50 A HN 0.893 nan 8.150 nan 0.000 0.452 51 H N 1.631 120.587 119.070 -0.189 0.000 2.489 51 H HA 0.738 5.294 4.556 -0.000 0.000 0.343 51 H C -1.114 174.179 175.328 -0.059 0.000 1.086 51 H CA -0.514 55.471 56.048 -0.105 0.000 1.198 51 H CB 0.907 30.621 29.762 -0.079 0.000 1.490 51 H HN 0.543 nan 8.280 nan 0.000 0.504 52 I N 7.244 127.594 120.570 -0.366 0.000 2.466 52 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 52 I C -0.527 175.444 176.117 -0.244 0.000 1.026 52 I CA -0.847 60.351 61.300 -0.171 0.000 1.078 52 I CB 1.624 39.597 38.000 -0.045 0.000 1.249 52 I HN 0.519 nan 8.210 nan 0.000 0.429 53 I N 3.223 123.693 120.570 -0.166 0.000 2.828 53 I HA 0.693 4.863 4.170 -0.000 0.000 0.302 53 I C -1.847 174.120 176.117 -0.250 0.000 1.101 53 I CA -0.978 60.172 61.300 -0.249 0.000 1.031 53 I CB 2.631 40.527 38.000 -0.174 0.000 1.231 53 I HN 0.629 nan 8.210 nan 0.000 0.427 54 Y N 3.833 123.761 120.300 -0.620 0.000 2.474 54 Y HA 0.500 5.050 4.550 -0.000 0.000 0.326 54 Y C -1.935 173.704 175.900 -0.435 0.000 1.160 54 Y CA -0.691 57.074 58.100 -0.558 0.000 1.056 54 Y CB 1.737 39.693 38.460 -0.841 0.000 1.330 54 Y HN 0.962 nan 8.280 nan 0.000 0.447 55 N N 0.619 118.670 118.700 -1.082 0.000 2.329 55 N HA 0.344 5.084 4.740 -0.000 0.000 0.282 55 N C -0.511 174.487 175.510 -0.854 0.000 1.198 55 N CA -0.216 52.419 53.050 -0.693 0.000 0.790 55 N CB 1.868 40.133 38.487 -0.369 0.000 1.579 55 N HN 0.448 nan 8.380 nan 0.000 0.475 56 S N -0.006 115.457 115.700 -0.395 0.000 2.561 56 S HA -0.027 4.443 4.470 -0.000 0.000 0.225 56 S C 1.177 175.672 174.600 -0.175 0.000 0.977 56 S CA 0.571 58.645 58.200 -0.209 0.000 0.926 56 S CB -0.477 62.717 63.200 -0.010 0.000 0.769 56 S HN 0.371 nan 8.310 nan 0.000 0.533 57 V N 2.419 122.216 119.914 -0.194 0.000 2.302 57 V HA -0.069 4.051 4.120 -0.000 0.000 0.243 57 V C 2.167 178.173 176.094 -0.146 0.000 1.036 57 V CA 1.918 64.135 62.300 -0.139 0.000 1.020 57 V CB -0.553 31.195 31.823 -0.124 0.000 0.657 57 V HN 0.476 nan 8.190 nan 0.000 0.453 58 D N -0.332 119.951 120.400 -0.195 0.000 2.333 58 D HA 0.017 4.657 4.640 -0.000 0.000 0.208 58 D C 0.763 176.956 176.300 -0.178 0.000 0.984 58 D CA 0.171 54.071 54.000 -0.167 0.000 0.873 58 D CB -0.098 40.603 40.800 -0.164 0.000 0.935 58 D HN 0.483 nan 8.370 nan 0.000 0.521 59 K N 0.711 120.945 120.400 -0.276 0.000 3.156 59 K HA -0.245 4.075 4.320 -0.000 0.000 0.266 59 K C 0.256 176.828 176.600 -0.048 0.000 0.966 59 K CA 0.329 56.508 56.287 -0.179 0.000 0.719 59 K CB -1.541 30.937 32.500 -0.036 0.000 1.333 59 K HN 0.185 nan 8.250 nan 0.000 0.468 60 R N 1.362 121.775 120.500 -0.146 0.000 2.476 60 R HA 0.350 4.690 4.340 -0.000 0.000 0.305 60 R C -1.255 175.113 176.300 0.114 0.000 0.965 60 R CA -0.937 55.162 56.100 -0.001 0.000 0.867 60 R CB 0.977 31.244 30.300 -0.055 0.000 1.176 60 R HN 0.158 nan 8.270 nan 0.000 0.447 61 L N 3.480 124.865 121.223 0.271 0.000 2.260 61 L HA 0.429 4.769 4.340 -0.000 0.000 0.289 61 L C -1.214 175.764 176.870 0.181 0.000 1.057 61 L CA 0.428 55.447 54.840 0.299 0.000 0.811 61 L CB 1.548 43.798 42.059 0.318 0.000 1.184 61 L HN 0.599 nan 8.230 nan 0.000 0.429 62 S N 3.572 119.339 115.700 0.112 0.000 2.542 62 S HA 0.966 5.436 4.470 -0.000 0.000 0.293 62 S C -0.747 173.895 174.600 0.070 0.000 1.089 62 S CA -0.451 57.800 58.200 0.084 0.000 0.961 62 S CB 1.850 65.077 63.200 0.045 0.000 1.062 62 S HN 0.901 nan 8.310 nan 0.000 0.483 63 A N 1.505 124.366 122.820 0.068 0.000 2.498 63 A HA 0.890 5.210 4.320 -0.000 0.000 0.298 63 A C -1.357 176.246 177.584 0.031 0.000 1.075 63 A CA -0.749 51.316 52.037 0.046 0.000 0.714 63 A CB 1.297 20.329 19.000 0.053 0.000 1.299 63 A HN 0.686 nan 8.150 nan 0.000 0.407 64 V N 0.678 120.604 119.914 0.020 0.000 2.686 64 V HA 0.673 4.793 4.120 -0.000 0.000 0.306 64 V C -0.791 175.279 176.094 -0.041 0.000 1.065 64 V CA -0.628 61.678 62.300 0.010 0.000 0.894 64 V CB 1.547 33.394 31.823 0.039 0.000 1.004 64 V HN 0.737 nan 8.190 nan 0.000 0.424 65 V N 3.367 123.242 119.914 -0.065 0.000 2.577 65 V HA 0.862 4.982 4.120 -0.000 0.000 0.303 65 V C -0.155 175.927 176.094 -0.020 0.000 1.042 65 V CA -0.127 62.108 62.300 -0.108 0.000 0.872 65 V CB 2.041 33.680 31.823 -0.307 0.000 0.998 65 V HN 1.147 nan 8.190 nan 0.000 0.423 66 S N 3.964 119.620 115.700 -0.074 0.000 2.638 66 S HA 0.834 5.304 4.470 -0.000 0.000 0.274 66 S C -1.798 172.686 174.600 -0.195 0.000 1.157 66 S CA -0.773 57.411 58.200 -0.028 0.000 0.826 66 S CB 2.031 65.238 63.200 0.012 0.000 1.139 66 S HN 0.385 nan 8.310 nan 0.000 0.474 67 Y N 1.324 121.682 120.300 0.096 0.000 2.409 67 Y HA 0.556 5.106 4.550 -0.000 0.000 0.343 67 Y C -2.329 173.582 175.900 0.019 0.000 0.973 67 Y CA -2.194 55.934 58.100 0.047 0.000 1.064 67 Y CB 1.760 40.263 38.460 0.072 0.000 1.207 67 Y HN 0.517 nan 8.280 nan 0.000 0.452 68 P HA -0.077 nan 4.420 nan 0.000 0.256 68 P C -0.567 176.781 177.300 0.080 0.000 1.173 68 P CA 0.892 64.042 63.100 0.083 0.000 0.768 68 P CB 0.355 32.090 31.700 0.058 0.000 0.758 69 N N -0.843 117.892 118.700 0.059 0.000 2.984 69 N HA -0.176 4.564 4.740 -0.000 0.000 0.227 69 N C 0.230 175.772 175.510 0.053 0.000 0.903 69 N CA 1.122 54.199 53.050 0.045 0.000 0.995 69 N CB -1.415 37.090 38.487 0.030 0.000 1.065 69 N HN 0.642 nan 8.380 nan 0.000 0.585 70 A N -0.149 122.724 122.820 0.089 0.000 2.452 70 A HA 0.649 4.969 4.320 -0.000 0.000 0.285 70 A C -0.340 177.304 177.584 0.100 0.000 1.209 70 A CA -0.211 51.884 52.037 0.096 0.000 0.940 70 A CB 0.662 19.750 19.000 0.147 0.000 1.440 70 A HN 0.137 nan 8.150 nan 0.000 0.480 71 D N -0.526 119.936 120.400 0.103 0.000 2.312 71 D HA 0.499 5.139 4.640 -0.000 0.000 0.248 71 D C 0.235 176.618 176.300 0.138 0.000 1.086 71 D CA 0.555 54.612 54.000 0.095 0.000 0.948 71 D CB 1.007 41.851 40.800 0.074 0.000 1.162 71 D HN 0.614 nan 8.370 nan 0.000 0.446 72 S N 0.220 115.986 115.700 0.110 0.000 2.621 72 S HA 0.832 5.302 4.470 -0.000 0.000 0.302 72 S C -0.687 173.988 174.600 0.125 0.000 1.093 72 S CA -0.957 57.315 58.200 0.120 0.000 1.017 72 S CB 1.784 65.022 63.200 0.065 0.000 1.077 72 S HN 0.487 nan 8.310 nan 0.000 0.517 73 A N 1.476 124.380 122.820 0.140 0.000 2.337 73 A HA 0.782 5.102 4.320 -0.000 0.000 0.329 73 A C -0.151 177.472 177.584 0.065 0.000 1.146 73 A CA -0.712 51.401 52.037 0.126 0.000 0.800 73 A CB 1.004 20.124 19.000 0.201 0.000 1.220 73 A HN 0.832 nan 8.150 nan 0.000 0.472 74 T N 0.934 115.527 114.554 0.066 0.000 2.876 74 T HA 0.613 4.963 4.350 -0.000 0.000 0.289 74 T C -1.163 173.576 174.700 0.066 0.000 1.014 74 T CA -0.478 61.654 62.100 0.053 0.000 0.986 74 T CB 1.559 70.456 68.868 0.048 0.000 1.021 74 T HN 1.023 nan 8.240 nan 0.000 0.458 75 V N 2.010 121.965 119.914 0.067 0.000 2.808 75 V HA 0.813 4.933 4.120 -0.000 0.000 0.308 75 V C -1.344 174.812 176.094 0.102 0.000 1.099 75 V CA -0.247 62.106 62.300 0.088 0.000 0.920 75 V CB 2.339 34.216 31.823 0.090 0.000 1.014 75 V HN 0.990 nan 8.190 nan 0.000 0.425 76 S N 4.898 120.674 115.700 0.126 0.000 2.564 76 S HA 0.802 5.272 4.470 -0.000 0.000 0.274 76 S C -1.952 172.791 174.600 0.238 0.000 1.124 76 S CA -0.491 57.797 58.200 0.148 0.000 0.869 76 S CB 1.931 65.187 63.200 0.094 0.000 1.105 76 S HN 0.867 nan 8.310 nan 0.000 0.472 77 Y N 1.129 121.471 120.300 0.070 0.000 2.482 77 Y HA 0.339 4.889 4.550 -0.000 0.000 0.334 77 Y C -1.757 174.188 175.900 0.076 0.000 1.091 77 Y CA -0.890 57.251 58.100 0.068 0.000 1.027 77 Y CB 1.264 39.769 38.460 0.075 0.000 1.306 77 Y HN 0.576 nan 8.280 nan 0.000 0.446 78 D N 4.694 124.803 120.400 -0.485 0.000 2.317 78 D HA 0.409 5.049 4.640 -0.000 0.000 0.252 78 D C -1.033 175.027 176.300 -0.401 0.000 1.174 78 D CA 0.453 54.255 54.000 -0.329 0.000 0.866 78 D CB 1.870 42.508 40.800 -0.272 0.000 1.127 78 D HN 0.354 nan 8.370 nan 0.000 0.467 79 V N 2.204 122.078 119.914 -0.066 0.000 2.891 79 V HA 0.149 4.269 4.120 -0.000 0.000 0.304 79 V C -1.597 174.559 176.094 0.103 0.000 1.171 79 V CA -0.852 61.463 62.300 0.025 0.000 0.943 79 V CB 2.578 34.500 31.823 0.166 0.000 1.037 79 V HN 0.319 nan 8.190 nan 0.000 0.427 80 D N 5.226 125.647 120.400 0.035 0.000 2.524 80 D HA 0.314 4.954 4.640 -0.000 0.000 0.222 80 D C 1.387 177.648 176.300 -0.066 0.000 1.142 80 D CA -0.139 53.872 54.000 0.018 0.000 0.973 80 D CB 0.407 41.183 40.800 -0.039 0.000 1.025 80 D HN 0.566 nan 8.370 nan 0.000 0.519 81 L N 1.467 122.646 121.223 -0.073 0.000 2.283 81 L HA -0.250 4.089 4.340 -0.000 0.000 0.217 81 L C 1.241 177.899 176.870 -0.353 0.000 1.104 81 L CA 1.097 55.833 54.840 -0.175 0.000 0.772 81 L CB -0.310 41.591 42.059 -0.262 0.000 0.899 81 L HN 0.308 nan 8.230 nan 0.000 0.439 82 D N 0.004 120.083 120.400 -0.534 0.000 2.149 82 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 82 D C 1.278 177.030 176.300 -0.912 0.000 0.990 82 D CA 1.134 54.411 54.000 -1.204 0.000 0.839 82 D CB -0.114 40.160 40.800 -0.878 0.000 0.948 82 D HN 0.275 nan 8.370 nan 0.000 0.460 83 N N -0.138 118.314 118.700 -0.414 0.000 2.458 83 N HA 0.121 4.861 4.740 -0.000 0.000 0.274 83 N C 0.052 175.509 175.510 -0.088 0.000 1.242 83 N CA 0.092 53.016 53.050 -0.210 0.000 0.904 83 N CB 1.704 40.108 38.487 -0.138 0.000 1.206 83 N HN 0.065 nan 8.380 nan 0.000 0.510 84 V N -0.685 119.182 119.914 -0.078 0.000 3.159 84 V HA 0.292 4.412 4.120 -0.000 0.000 0.234 84 V C 0.574 176.705 176.094 0.061 0.000 1.313 84 V CA 0.440 62.744 62.300 0.006 0.000 1.271 84 V CB 0.889 32.719 31.823 0.012 0.000 1.053 84 V HN 0.089 nan 8.190 nan 0.000 0.476 85 L N 2.104 123.378 121.223 0.084 0.000 2.322 85 L HA 0.525 4.865 4.340 -0.000 0.000 0.269 85 L C -2.447 174.676 176.870 0.422 0.000 1.012 85 L CA -1.814 53.151 54.840 0.208 0.000 0.815 85 L CB 2.052 44.239 42.059 0.214 0.000 1.295 85 L HN 0.088 nan 8.230 nan 0.000 0.438 86 P HA 0.093 nan 4.420 nan 0.000 0.279 86 P C -0.258 177.240 177.300 0.331 0.000 1.252 86 P CA -0.508 62.821 63.100 0.381 0.000 0.811 86 P CB 0.720 32.551 31.700 0.218 0.000 1.035 87 E N 0.440 120.559 120.200 -0.135 0.000 2.204 87 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 87 E C -0.473 175.821 176.600 -0.509 0.000 0.990 87 E CA 0.888 56.714 56.400 -0.956 0.000 0.821 87 E CB -0.266 28.657 29.700 -1.296 0.000 0.750 87 E HN 0.393 nan 8.360 nan 0.000 0.477 88 W N 1.095 122.323 121.300 -0.120 0.000 2.529 88 W HA 0.443 5.103 4.660 -0.000 0.000 0.321 88 W C -0.245 176.266 176.519 -0.014 0.000 1.047 88 W CA -0.779 56.524 57.345 -0.070 0.000 1.216 88 W CB 1.809 31.192 29.460 -0.129 0.000 1.357 88 W HN -0.061 nan 8.180 nan 0.000 0.489 89 V N 0.600 120.637 119.914 0.204 0.000 3.103 89 V HA 0.721 4.841 4.120 -0.000 0.000 0.311 89 V C -1.097 175.038 176.094 0.069 0.000 1.322 89 V CA -1.763 60.603 62.300 0.110 0.000 1.063 89 V CB 2.171 34.028 31.823 0.057 0.000 1.090 89 V HN 0.519 nan 8.190 nan 0.000 0.462 90 R N -0.301 120.187 120.500 -0.019 0.000 2.686 90 R HA 0.823 5.163 4.340 -0.000 0.000 0.283 90 R C -1.255 174.909 176.300 -0.227 0.000 0.978 90 R CA -0.397 55.660 56.100 -0.072 0.000 0.897 90 R CB 2.299 32.561 30.300 -0.064 0.000 1.192 90 R HN 1.146 nan 8.270 nan 0.000 0.457 91 V N -0.224 119.530 119.914 -0.267 0.000 2.667 91 V HA 1.046 5.166 4.120 -0.000 0.000 0.308 91 V C -0.142 175.730 176.094 -0.369 0.000 1.048 91 V CA -0.240 61.780 62.300 -0.467 0.000 0.928 91 V CB 1.601 33.152 31.823 -0.454 0.000 1.004 91 V HN 0.887 nan 8.190 nan 0.000 0.444 92 G N 2.248 110.534 108.800 -0.857 0.000 2.548 92 G HA2 0.616 4.576 3.960 -0.000 0.000 0.301 92 G HA3 0.616 4.576 3.960 -0.000 0.000 0.301 92 G C -1.971 172.469 174.900 -0.767 0.000 1.349 92 G CA -1.010 43.710 45.100 -0.634 0.000 0.792 92 G HN 0.899 nan 8.290 nan 0.000 0.481 93 L N 0.525 121.495 121.223 -0.422 0.000 2.365 93 L HA 0.772 5.112 4.340 -0.000 0.000 0.273 93 L C 0.048 176.929 176.870 0.018 0.000 1.000 93 L CA -0.841 53.814 54.840 -0.308 0.000 0.819 93 L CB 2.180 43.815 42.059 -0.707 0.000 1.284 93 L HN 0.567 nan 8.230 nan 0.000 0.418 94 S N 1.459 117.160 115.700 0.002 0.000 2.570 94 S HA 0.965 5.435 4.470 -0.000 0.000 0.286 94 S C -1.185 173.337 174.600 -0.131 0.000 1.099 94 S CA -0.190 57.948 58.200 -0.103 0.000 0.913 94 S CB 2.014 65.029 63.200 -0.308 0.000 1.085 94 S HN 0.799 nan 8.310 nan 0.000 0.480 95 A N 1.581 124.327 122.820 -0.122 0.000 2.608 95 A HA 0.884 5.204 4.320 -0.000 0.000 0.292 95 A C -0.772 176.767 177.584 -0.074 0.000 1.066 95 A CA -0.251 51.734 52.037 -0.087 0.000 0.676 95 A CB 1.145 20.103 19.000 -0.070 0.000 1.277 95 A HN 1.808 nan 8.150 nan 0.000 0.413 96 S N -0.715 114.958 115.700 -0.046 0.000 2.587 96 S HA 0.902 5.372 4.470 -0.000 0.000 0.269 96 S C -0.419 174.172 174.600 -0.016 0.000 1.154 96 S CA 0.193 58.369 58.200 -0.040 0.000 0.824 96 S CB 1.258 64.426 63.200 -0.054 0.000 1.118 96 S HN 2.322 nan 8.310 nan 0.000 0.462 97 T N -2.130 112.412 114.554 -0.020 0.000 2.716 97 T HA 0.977 5.327 4.350 -0.000 0.000 0.286 97 T C 0.463 175.141 174.700 -0.038 0.000 1.052 97 T CA -0.180 61.914 62.100 -0.011 0.000 1.024 97 T CB 1.082 69.952 68.868 0.004 0.000 1.349 97 T HN 1.721 nan 8.240 nan 0.000 0.525 98 G N -0.461 108.308 108.800 -0.052 0.000 3.454 98 G HA2 0.397 4.357 3.960 -0.000 0.000 0.162 98 G HA3 0.397 4.357 3.960 -0.000 0.000 0.162 98 G C 0.155 174.976 174.900 -0.131 0.000 1.223 98 G CA -0.029 45.018 45.100 -0.089 0.000 1.394 98 G HN 0.665 nan 8.290 nan 0.000 0.709 99 L N 0.265 121.362 121.223 -0.210 0.000 2.017 99 L HA 0.312 4.652 4.340 -0.000 0.000 0.208 99 L C 0.737 177.328 176.870 -0.465 0.000 1.073 99 L CA 1.241 55.859 54.840 -0.370 0.000 0.745 99 L CB -0.630 41.123 42.059 -0.511 0.000 0.894 99 L HN 0.365 nan 8.230 nan 0.000 0.432 100 Y N -0.228 120.011 120.300 -0.102 0.000 2.403 100 Y HA 0.447 4.997 4.550 -0.000 0.000 0.323 100 Y C 0.538 176.426 175.900 -0.019 0.000 1.226 100 Y CA -0.969 57.110 58.100 -0.035 0.000 1.235 100 Y CB 0.747 39.201 38.460 -0.010 0.000 1.248 100 Y HN -0.011 nan 8.280 nan 0.000 0.489 101 K N 0.447 120.960 120.400 0.187 0.000 2.372 101 K HA 0.804 5.124 4.320 -0.000 0.000 0.251 101 K C -1.580 175.100 176.600 0.134 0.000 1.055 101 K CA -0.934 55.422 56.287 0.115 0.000 0.879 101 K CB 3.139 35.678 32.500 0.066 0.000 1.384 101 K HN 0.834 nan 8.250 nan 0.000 0.465 102 E N -0.609 119.653 120.200 0.103 0.000 2.398 102 E HA 0.144 4.494 4.350 -0.000 0.000 0.280 102 E C -1.358 175.295 176.600 0.089 0.000 1.122 102 E CA -1.011 55.455 56.400 0.109 0.000 0.873 102 E CB 0.956 30.736 29.700 0.134 0.000 1.294 102 E HN 0.726 nan 8.360 nan 0.000 0.435 103 T N -0.595 114.017 114.554 0.096 0.000 2.913 103 T HA 0.482 4.832 4.350 -0.000 0.000 0.287 103 T C -0.207 174.555 174.700 0.104 0.000 1.008 103 T CA -0.684 61.468 62.100 0.086 0.000 1.067 103 T CB 0.386 69.308 68.868 0.090 0.000 0.996 103 T HN 0.513 nan 8.240 nan 0.000 0.513 104 N N 0.905 119.652 118.700 0.080 0.000 2.791 104 N HA 0.281 5.021 4.740 -0.000 0.000 0.265 104 N C -1.201 174.354 175.510 0.075 0.000 1.580 104 N CA -0.558 52.541 53.050 0.083 0.000 0.809 104 N CB 1.139 39.645 38.487 0.030 0.000 1.178 104 N HN 0.611 nan 8.380 nan 0.000 0.499 105 T N 1.353 115.985 114.554 0.130 0.000 2.780 105 T HA 0.310 4.660 4.350 -0.000 0.000 0.294 105 T C 0.232 175.040 174.700 0.180 0.000 0.949 105 T CA -0.218 61.954 62.100 0.119 0.000 1.074 105 T CB 0.947 69.894 68.868 0.132 0.000 0.910 105 T HN 0.116 nan 8.240 nan 0.000 0.501 106 I N 4.710 125.343 120.570 0.105 0.000 2.312 106 I HA 0.202 4.371 4.170 -0.000 0.000 0.290 106 I C 0.480 176.760 176.117 0.272 0.000 1.008 106 I CA -0.694 60.717 61.300 0.186 0.000 1.226 106 I CB 1.250 39.260 38.000 0.017 0.000 1.371 106 I HN 0.527 nan 8.210 nan 0.000 0.468 107 L N 4.603 126.033 121.223 0.345 0.000 2.416 107 L HA 0.113 4.453 4.340 -0.000 0.000 0.216 107 L C 0.844 177.982 176.870 0.447 0.000 1.098 107 L CA 0.677 55.727 54.840 0.349 0.000 0.840 107 L CB -0.341 41.857 42.059 0.232 0.000 0.981 107 L HN 0.798 nan 8.230 nan 0.000 0.462 108 S N -2.878 113.136 115.700 0.524 0.000 2.565 108 S HA 0.502 4.972 4.470 -0.000 0.000 0.274 108 S C -2.073 172.961 174.600 0.723 0.000 1.144 108 S CA -0.834 57.686 58.200 0.532 0.000 0.849 108 S CB 1.289 64.685 63.200 0.326 0.000 1.103 108 S HN 0.086 nan 8.310 nan 0.000 0.455 109 W N 2.682 124.290 121.300 0.513 0.000 3.405 109 W HA 0.687 5.347 4.660 -0.000 0.000 0.329 109 W C -1.367 175.437 176.519 0.476 0.000 1.142 109 W CA -0.094 57.592 57.345 0.569 0.000 1.235 109 W CB 1.543 31.426 29.460 0.705 0.000 1.341 109 W HN 1.336 nan 8.180 nan 0.000 0.481 110 S N 4.829 120.714 115.700 0.308 0.000 2.570 110 S HA 0.884 5.354 4.470 -0.000 0.000 0.286 110 S C -1.674 172.685 174.600 -0.401 0.000 1.099 110 S CA -0.617 57.460 58.200 -0.205 0.000 0.913 110 S CB 2.591 65.758 63.200 -0.055 0.000 1.085 110 S HN 0.651 nan 8.310 nan 0.000 0.480 111 F N 0.747 119.982 119.950 -1.192 0.000 2.591 111 F HA 0.697 5.224 4.527 -0.000 0.000 0.309 111 F C -1.199 174.190 175.800 -0.686 0.000 1.098 111 F CA 0.010 57.424 58.000 -0.977 0.000 0.937 111 F CB 2.256 40.375 39.000 -1.468 0.000 1.250 111 F HN 0.771 nan 8.300 nan 0.000 0.447 112 T N 3.350 117.288 114.554 -1.026 0.000 2.971 112 T HA 0.534 4.884 4.350 -0.000 0.000 0.304 112 T C -1.428 172.831 174.700 -0.735 0.000 1.038 112 T CA -0.796 60.969 62.100 -0.559 0.000 1.007 112 T CB 1.568 70.304 68.868 -0.220 0.000 1.055 112 T HN 0.598 nan 8.240 nan 0.000 0.451 113 S N 2.581 118.069 115.700 -0.354 0.000 2.538 113 S HA 0.738 5.208 4.470 -0.000 0.000 0.288 113 S C -1.547 173.046 174.600 -0.011 0.000 1.108 113 S CA -0.802 57.333 58.200 -0.108 0.000 0.971 113 S CB 0.757 64.041 63.200 0.142 0.000 1.041 113 S HN 0.610 nan 8.310 nan 0.000 0.483 114 K N 2.412 122.821 120.400 0.014 0.000 2.468 114 K HA 0.609 4.929 4.320 -0.000 0.000 0.252 114 K C -1.947 174.658 176.600 0.009 0.000 0.932 114 K CA -0.821 55.468 56.287 0.003 0.000 0.794 114 K CB 2.101 34.586 32.500 -0.025 0.000 1.241 114 K HN 0.424 nan 8.250 nan 0.000 0.428 115 L N 3.446 124.664 121.223 -0.008 0.000 2.441 115 L HA 0.346 4.686 4.340 -0.000 0.000 0.270 115 L C -1.487 175.369 176.870 -0.024 0.000 0.973 115 L CA -0.374 54.446 54.840 -0.033 0.000 0.842 115 L CB 1.251 43.244 42.059 -0.110 0.000 1.239 115 L HN 0.525 nan 8.230 nan 0.000 0.406 116 K N 2.887 123.277 120.400 -0.017 0.000 2.339 116 K HA 0.653 4.973 4.320 -0.000 0.000 0.264 116 K C -0.282 176.317 176.600 -0.002 0.000 0.986 116 K CA -0.463 55.821 56.287 -0.005 0.000 0.866 116 K CB 1.426 33.920 32.500 -0.010 0.000 1.103 116 K HN 0.560 nan 8.250 nan 0.000 0.441 117 S N 1.792 117.497 115.700 0.008 0.000 2.608 117 S HA 0.042 4.512 4.470 -0.000 0.000 0.261 117 S C 0.028 174.641 174.600 0.023 0.000 1.314 117 S CA -0.765 57.444 58.200 0.015 0.000 0.992 117 S CB -0.033 63.181 63.200 0.023 0.000 0.935 117 S HN 0.736 nan 8.310 nan 0.000 0.564 118 N N 0.425 119.140 118.700 0.026 0.000 2.739 118 N HA 0.376 5.116 4.740 -0.000 0.000 0.266 118 N C -0.416 175.113 175.510 0.033 0.000 1.168 118 N CA -0.507 52.559 53.050 0.026 0.000 1.055 118 N CB 0.534 39.035 38.487 0.024 0.000 1.393 118 N HN 0.440 nan 8.380 nan 0.000 0.514 119 S N -0.300 115.424 115.700 0.041 0.000 2.551 119 S HA 0.105 4.575 4.470 -0.000 0.000 0.236 119 S C 0.102 174.747 174.600 0.075 0.000 0.915 119 S CA -0.078 58.151 58.200 0.049 0.000 1.525 119 S CB 0.188 63.414 63.200 0.043 0.000 1.256 119 S HN 0.664 nan 8.310 nan 0.000 0.641 120 T N 1.439 116.036 114.554 0.072 0.000 3.932 120 T HA -0.202 4.148 4.350 -0.000 0.000 0.138 120 T C 0.157 174.935 174.700 0.130 0.000 1.787 120 T CA 0.499 62.668 62.100 0.116 0.000 1.152 120 T CB -1.233 67.780 68.868 0.241 0.000 2.600 120 T HN 0.541 nan 8.240 nan 0.000 0.226 121 H N 2.108 121.177 119.070 -0.001 0.000 2.562 121 H HA -0.020 4.536 4.556 -0.000 0.000 0.289 121 H C 0.395 175.724 175.328 0.001 0.000 1.059 121 H CA 0.466 56.512 56.048 -0.003 0.000 1.203 121 H CB -0.194 29.566 29.762 -0.003 0.000 1.346 121 H HN 0.248 nan 8.280 nan 0.000 0.611 122 E N 2.259 122.534 120.200 0.125 0.000 1.858 122 E HA 0.056 4.406 4.350 -0.000 0.000 0.278 122 E C -0.022 176.610 176.600 0.054 0.000 1.172 122 E CA 0.137 56.582 56.400 0.075 0.000 1.127 122 E CB -0.099 29.636 29.700 0.058 0.000 1.084 122 E HN 0.193 nan 8.360 nan 0.000 0.455 123 T N 2.401 116.987 114.554 0.053 0.000 2.795 123 T HA 0.318 4.668 4.350 -0.000 0.000 0.282 123 T C 0.126 174.848 174.700 0.037 0.000 0.980 123 T CA -0.680 61.440 62.100 0.032 0.000 1.012 123 T CB 0.658 69.538 68.868 0.020 0.000 0.936 123 T HN 0.097 nan 8.240 nan 0.000 0.457 124 N N 1.614 120.334 118.700 0.034 0.000 2.399 124 N HA 0.752 5.491 4.740 -0.000 0.000 0.295 124 N C -0.905 174.633 175.510 0.046 0.000 1.048 124 N CA -0.467 52.616 53.050 0.054 0.000 0.886 124 N CB 1.685 40.215 38.487 0.070 0.000 1.185 124 N HN 0.802 nan 8.380 nan 0.000 0.487 125 A N 1.079 123.936 122.820 0.061 0.000 2.539 125 A HA 0.793 5.113 4.320 -0.000 0.000 0.296 125 A C -1.813 175.824 177.584 0.089 0.000 1.073 125 A CA -0.497 51.572 52.037 0.053 0.000 0.700 125 A CB 1.216 20.229 19.000 0.021 0.000 1.296 125 A HN 0.535 nan 8.150 nan 0.000 0.405 126 L N 1.025 122.304 121.223 0.093 0.000 2.455 126 L HA 0.848 5.188 4.340 -0.000 0.000 0.264 126 L C -1.236 175.687 176.870 0.088 0.000 0.968 126 L CA -0.071 54.848 54.840 0.131 0.000 0.827 126 L CB 2.104 44.288 42.059 0.208 0.000 1.317 126 L HN 0.983 nan 8.230 nan 0.000 0.407 127 H N 4.108 123.141 119.070 -0.061 0.000 3.026 127 H HA 0.685 5.241 4.556 -0.000 0.000 0.352 127 H C -1.920 173.290 175.328 -0.196 0.000 1.090 127 H CA -0.569 55.357 56.048 -0.203 0.000 1.268 127 H CB 1.262 30.921 29.762 -0.173 0.000 1.816 127 H HN 0.549 nan 8.280 nan 0.000 0.518 128 F N 3.229 122.559 119.950 -1.033 0.000 2.601 128 F HA 0.652 5.179 4.527 -0.000 0.000 0.309 128 F C -1.741 173.403 175.800 -1.095 0.000 1.089 128 F CA -1.358 56.032 58.000 -1.017 0.000 0.940 128 F CB 1.808 40.152 39.000 -1.093 0.000 1.273 128 F HN 0.560 nan 8.300 nan 0.000 0.450 129 M N 3.869 123.097 119.600 -0.620 0.000 2.271 129 M HA 0.571 5.051 4.480 -0.000 0.000 0.285 129 M C -2.486 173.581 176.300 -0.387 0.000 1.059 129 M CA -0.373 54.690 55.300 -0.395 0.000 0.940 129 M CB 1.710 34.196 32.600 -0.191 0.000 1.636 129 M HN 0.702 nan 8.290 nan 0.000 0.460 130 F N 3.988 123.951 119.950 0.022 0.000 2.427 130 F HA 0.445 4.972 4.527 -0.000 0.000 0.348 130 F C 0.786 176.489 175.800 -0.162 0.000 1.125 130 F CA -0.510 57.390 58.000 -0.168 0.000 0.989 130 F CB 1.104 39.917 39.000 -0.312 0.000 1.165 130 F HN 0.604 nan 8.300 nan 0.000 0.442 131 N N 1.105 119.802 118.700 -0.005 0.000 2.273 131 N HA 0.074 4.814 4.740 -0.000 0.000 0.192 131 N C -0.376 175.125 175.510 -0.015 0.000 1.132 131 N CA 0.338 53.407 53.050 0.032 0.000 0.887 131 N CB 0.713 39.230 38.487 0.049 0.000 1.048 131 N HN 0.533 nan 8.380 nan 0.000 0.490 132 Q N 0.094 119.818 119.800 -0.127 0.000 2.305 132 Q HA 0.345 4.685 4.340 -0.000 0.000 0.271 132 Q C -1.464 174.410 176.000 -0.211 0.000 1.046 132 Q CA -0.387 55.378 55.803 -0.064 0.000 0.798 132 Q CB 1.933 30.680 28.738 0.015 0.000 1.286 132 Q HN -0.021 nan 8.270 nan 0.000 0.435 133 F N 1.255 121.273 119.950 0.113 0.000 2.402 133 F HA 0.290 4.817 4.527 -0.000 0.000 0.355 133 F C 0.847 176.674 175.800 0.044 0.000 1.123 133 F CA -0.543 57.491 58.000 0.057 0.000 1.021 133 F CB 1.623 40.632 39.000 0.015 0.000 1.160 133 F HN 0.362 nan 8.300 nan 0.000 0.451 134 S N 2.174 117.985 115.700 0.185 0.000 2.632 134 S HA 0.232 4.702 4.470 -0.000 0.000 0.267 134 S C 1.226 175.887 174.600 0.102 0.000 1.276 134 S CA -0.854 57.418 58.200 0.120 0.000 0.998 134 S CB 1.407 64.657 63.200 0.083 0.000 0.953 134 S HN 0.789 nan 8.310 nan 0.000 0.547 135 K N -0.083 120.358 120.400 0.069 0.000 2.281 135 K HA -0.148 4.172 4.320 -0.000 0.000 0.203 135 K C -0.155 176.465 176.600 0.032 0.000 1.046 135 K CA 1.630 57.944 56.287 0.046 0.000 0.938 135 K CB -0.147 32.373 32.500 0.034 0.000 0.737 135 K HN 0.772 nan 8.250 nan 0.000 0.458 136 D N 0.527 120.947 120.400 0.034 0.000 2.412 136 D HA 0.043 4.683 4.640 -0.000 0.000 0.276 136 D C -1.400 174.913 176.300 0.022 0.000 1.196 136 D CA -0.419 53.591 54.000 0.017 0.000 0.905 136 D CB 0.910 41.715 40.800 0.008 0.000 1.081 136 D HN -0.096 nan 8.370 nan 0.000 0.502 137 Q N 2.641 122.458 119.800 0.028 0.000 2.678 137 Q HA 0.173 4.513 4.340 -0.000 0.000 0.222 137 Q C 0.752 176.746 176.000 -0.010 0.000 1.281 137 Q CA -0.026 55.798 55.803 0.036 0.000 0.994 137 Q CB 0.426 29.201 28.738 0.062 0.000 1.452 137 Q HN 0.300 nan 8.270 nan 0.000 0.570 138 K N 0.878 121.253 120.400 -0.042 0.000 2.442 138 K HA -0.139 4.181 4.320 -0.000 0.000 0.199 138 K C 0.133 176.596 176.600 -0.229 0.000 1.044 138 K CA 1.239 57.449 56.287 -0.128 0.000 0.941 138 K CB 0.287 32.700 32.500 -0.145 0.000 0.759 138 K HN 0.571 nan 8.250 nan 0.000 0.472 139 D N 0.069 120.393 120.400 -0.128 0.000 2.328 139 D HA 0.033 4.673 4.640 -0.000 0.000 0.221 139 D C 0.297 176.511 176.300 -0.144 0.000 1.072 139 D CA 0.079 53.963 54.000 -0.194 0.000 0.850 139 D CB 0.007 40.795 40.800 -0.020 0.000 0.922 139 D HN 0.050 nan 8.370 nan 0.000 0.516 140 L N 0.364 121.560 121.223 -0.046 0.000 2.362 140 L HA 0.492 4.832 4.340 -0.000 0.000 0.271 140 L C -0.381 176.516 176.870 0.044 0.000 1.002 140 L CA -1.097 53.743 54.840 -0.000 0.000 0.818 140 L CB 2.613 44.660 42.059 -0.019 0.000 1.298 140 L HN -0.212 nan 8.230 nan 0.000 0.420 141 I N 3.867 124.464 120.570 0.046 0.000 2.330 141 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 141 I C -0.492 175.629 176.117 0.007 0.000 1.001 141 I CA -0.340 60.982 61.300 0.037 0.000 1.193 141 I CB 1.250 39.248 38.000 -0.005 0.000 1.345 141 I HN 0.306 nan 8.210 nan 0.000 0.461 142 L N 7.216 128.436 121.223 -0.005 0.000 2.275 142 L HA 0.465 4.805 4.340 -0.000 0.000 0.288 142 L C -0.183 176.672 176.870 -0.026 0.000 1.046 142 L CA -0.425 54.400 54.840 -0.025 0.000 0.805 142 L CB 1.038 43.075 42.059 -0.037 0.000 1.193 142 L HN 0.587 nan 8.230 nan 0.000 0.426 143 Q N 1.448 121.229 119.800 -0.032 0.000 2.399 143 Q HA 0.655 4.995 4.340 -0.000 0.000 0.276 143 Q C 0.449 176.419 176.000 -0.049 0.000 1.098 143 Q CA -0.328 55.452 55.803 -0.038 0.000 0.827 143 Q CB 2.449 31.165 28.738 -0.036 0.000 1.386 143 Q HN 0.793 nan 8.270 nan 0.000 0.443 144 G N 1.575 110.344 108.800 -0.051 0.000 2.574 144 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.286 144 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.286 144 G C -0.131 174.740 174.900 -0.048 0.000 1.212 144 G CA 0.317 45.385 45.100 -0.054 0.000 0.979 144 G HN 0.776 nan 8.290 nan 0.000 0.557 145 D N 1.916 122.286 120.400 -0.050 0.000 2.328 145 D HA 0.393 5.033 4.640 -0.000 0.000 0.226 145 D C 1.468 177.738 176.300 -0.050 0.000 1.066 145 D CA 0.861 54.834 54.000 -0.044 0.000 0.861 145 D CB -0.257 40.519 40.800 -0.040 0.000 0.912 145 D HN 0.868 nan 8.370 nan 0.000 0.521 146 A N 1.240 124.024 122.820 -0.060 0.000 2.540 146 A HA 0.366 4.686 4.320 -0.000 0.000 0.239 146 A C 0.807 178.349 177.584 -0.070 0.000 1.061 146 A CA 0.266 52.257 52.037 -0.076 0.000 0.758 146 A CB 0.080 19.028 19.000 -0.088 0.000 0.991 146 A HN 0.192 nan 8.150 nan 0.000 0.502 147 T N -0.811 113.694 114.554 -0.082 0.000 2.894 147 T HA 0.761 5.111 4.350 -0.000 0.000 0.309 147 T C -0.428 174.219 174.700 -0.089 0.000 1.208 147 T CA -0.074 61.986 62.100 -0.066 0.000 1.016 147 T CB 1.517 70.361 68.868 -0.040 0.000 1.192 147 T HN 1.405 nan 8.240 nan 0.000 0.491 148 T N -2.232 112.287 114.554 -0.058 0.000 2.907 148 T HA 0.805 5.155 4.350 -0.000 0.000 0.290 148 T C 1.030 175.747 174.700 0.029 0.000 1.066 148 T CA -0.084 61.993 62.100 -0.039 0.000 1.012 148 T CB 1.279 70.137 68.868 -0.016 0.000 1.184 148 T HN 2.162 nan 8.240 nan 0.000 0.522 149 G N 0.957 109.808 108.800 0.084 0.000 2.284 149 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 149 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 149 G C 0.312 175.257 174.900 0.076 0.000 1.009 149 G CA 0.072 45.224 45.100 0.086 0.000 0.625 149 G HN 1.594 nan 8.290 nan 0.000 0.501 150 T N 0.009 114.598 114.554 0.059 0.000 2.751 150 T HA 0.446 4.796 4.350 -0.000 0.000 0.290 150 T C 0.532 175.277 174.700 0.075 0.000 0.919 150 T CA 0.716 62.848 62.100 0.054 0.000 1.136 150 T CB 1.405 70.295 68.868 0.036 0.000 0.875 150 T HN 0.618 nan 8.240 nan 0.000 0.532 151 D N 2.462 122.907 120.400 0.074 0.000 3.077 151 D HA -0.204 4.436 4.640 -0.000 0.000 0.217 151 D C 1.339 177.707 176.300 0.114 0.000 1.162 151 D CA 2.377 56.427 54.000 0.084 0.000 0.943 151 D CB -1.368 39.480 40.800 0.080 0.000 1.122 151 D HN 1.433 nan 8.370 nan 0.000 0.413 152 G N -1.404 107.476 108.800 0.133 0.000 2.148 152 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 152 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 152 G C 0.279 175.362 174.900 0.305 0.000 0.981 152 G CA 0.431 45.643 45.100 0.187 0.000 0.670 152 G HN 0.529 nan 8.290 nan 0.000 0.528 153 N N -0.619 118.226 118.700 0.242 0.000 2.502 153 N HA 0.671 5.410 4.740 -0.000 0.000 0.280 153 N C -0.522 175.005 175.510 0.029 0.000 1.223 153 N CA -0.593 52.607 53.050 0.251 0.000 0.966 153 N CB 1.651 40.230 38.487 0.154 0.000 1.203 153 N HN 0.342 nan 8.380 nan 0.000 0.565 154 L N 0.825 121.896 121.223 -0.253 0.000 2.294 154 L HA 0.347 4.686 4.340 -0.000 0.000 0.283 154 L C -0.559 176.168 176.870 -0.238 0.000 1.015 154 L CA -0.257 54.276 54.840 -0.511 0.000 0.831 154 L CB 0.642 41.992 42.059 -1.182 0.000 1.217 154 L HN 0.286 nan 8.230 nan 0.000 0.420 155 E N 5.980 126.091 120.200 -0.148 0.000 2.081 155 E HA 0.172 4.522 4.350 -0.000 0.000 0.281 155 E C 0.738 177.279 176.600 -0.098 0.000 0.986 155 E CA -0.168 56.184 56.400 -0.080 0.000 0.796 155 E CB 1.656 31.334 29.700 -0.036 0.000 1.085 155 E HN 0.790 nan 8.360 nan 0.000 0.398 156 L N 1.588 122.754 121.223 -0.096 0.000 2.156 156 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 156 L C 1.391 178.219 176.870 -0.070 0.000 1.095 156 L CA 1.103 55.883 54.840 -0.101 0.000 0.770 156 L CB -0.204 41.788 42.059 -0.111 0.000 0.914 156 L HN 0.428 nan 8.230 nan 0.000 0.439 157 T N -3.331 111.195 114.554 -0.045 0.000 2.930 157 T HA 0.428 4.778 4.350 -0.000 0.000 0.290 157 T C 0.109 174.796 174.700 -0.022 0.000 1.052 157 T CA -1.082 60.998 62.100 -0.033 0.000 1.017 157 T CB 1.809 70.664 68.868 -0.022 0.000 1.137 157 T HN -0.162 nan 8.240 nan 0.000 0.511 158 R N 0.435 120.922 120.500 -0.020 0.000 2.566 158 R HA 0.328 4.668 4.340 -0.000 0.000 0.273 158 R C -0.497 175.801 176.300 -0.002 0.000 0.981 158 R CA -0.169 55.923 56.100 -0.013 0.000 1.091 158 R CB -0.047 30.244 30.300 -0.015 0.000 0.924 158 R HN 0.599 nan 8.270 nan 0.000 0.411 159 V N 2.402 122.317 119.914 0.001 0.000 2.686 159 V HA 0.288 4.408 4.120 -0.000 0.000 0.306 159 V C 0.277 176.377 176.094 0.009 0.000 1.065 159 V CA -0.493 61.813 62.300 0.010 0.000 0.894 159 V CB 2.147 33.979 31.823 0.015 0.000 1.004 159 V HN 1.026 nan 8.190 nan 0.000 0.424 160 S N 4.806 120.513 115.700 0.012 0.000 2.617 160 S HA 0.150 4.620 4.470 -0.000 0.000 0.255 160 S C 1.337 175.944 174.600 0.012 0.000 1.318 160 S CA 0.578 58.784 58.200 0.010 0.000 0.978 160 S CB 1.021 64.228 63.200 0.011 0.000 0.961 160 S HN 0.980 nan 8.310 nan 0.000 0.582 161 S N 1.361 117.068 115.700 0.011 0.000 2.383 161 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 161 S C 1.575 176.184 174.600 0.016 0.000 1.030 161 S CA 1.627 59.835 58.200 0.012 0.000 1.002 161 S CB -0.881 62.325 63.200 0.010 0.000 0.829 161 S HN 0.815 nan 8.310 nan 0.000 0.467 162 N N 0.305 119.015 118.700 0.016 0.000 2.422 162 N HA 0.192 4.932 4.740 -0.000 0.000 0.181 162 N C 1.137 176.661 175.510 0.024 0.000 1.080 162 N CA 0.471 53.533 53.050 0.019 0.000 0.893 162 N CB 0.330 38.828 38.487 0.018 0.000 0.973 162 N HN 0.515 nan 8.380 nan 0.000 0.456 163 G N 0.605 109.419 108.800 0.024 0.000 2.192 163 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.193 163 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.193 163 G C -0.155 174.765 174.900 0.032 0.000 0.999 163 G CA -0.514 44.604 45.100 0.030 0.000 0.659 163 G HN 0.240 nan 8.290 nan 0.000 0.503 164 S N 3.432 119.149 115.700 0.028 0.000 2.528 164 S HA 0.509 4.979 4.470 -0.000 0.000 0.277 164 S C -1.569 173.048 174.600 0.029 0.000 1.297 164 S CA -0.492 57.726 58.200 0.030 0.000 1.052 164 S CB 1.631 64.846 63.200 0.025 0.000 0.917 164 S HN 0.435 nan 8.310 nan 0.000 0.492 165 P HA 0.162 nan 4.420 nan 0.000 0.274 165 P C -0.960 176.355 177.300 0.024 0.000 1.237 165 P CA -0.435 62.685 63.100 0.034 0.000 0.793 165 P CB 0.645 32.375 31.700 0.049 0.000 0.977 166 Q N -0.105 119.703 119.800 0.014 0.000 2.348 166 Q HA 0.578 4.918 4.340 -0.000 0.000 0.271 166 Q C 0.427 176.425 176.000 -0.005 0.000 1.067 166 Q CA -0.926 54.879 55.803 0.002 0.000 0.839 166 Q CB 1.989 30.724 28.738 -0.005 0.000 1.354 166 Q HN 0.527 nan 8.270 nan 0.000 0.447 167 G N -0.159 108.631 108.800 -0.018 0.000 2.537 167 G HA2 0.297 4.257 3.960 -0.000 0.000 0.273 167 G HA3 0.297 4.257 3.960 -0.000 0.000 0.273 167 G C -0.410 174.465 174.900 -0.040 0.000 1.189 167 G CA -0.333 44.747 45.100 -0.034 0.000 0.881 167 G HN 0.617 nan 8.290 nan 0.000 0.535 168 S N -1.306 114.364 115.700 -0.050 0.000 3.572 168 S HA -0.140 4.330 4.470 -0.000 0.000 0.394 168 S C 0.231 174.806 174.600 -0.042 0.000 0.923 168 S CA 0.968 59.138 58.200 -0.050 0.000 1.291 168 S CB -1.353 61.816 63.200 -0.052 0.000 0.914 168 S HN 1.133 nan 8.310 nan 0.000 0.545 169 S N 0.305 115.981 115.700 -0.039 0.000 2.570 169 S HA 0.881 5.351 4.470 -0.000 0.000 0.286 169 S C -0.519 174.053 174.600 -0.047 0.000 1.099 169 S CA -0.031 58.146 58.200 -0.039 0.000 0.913 169 S CB 1.785 64.967 63.200 -0.029 0.000 1.085 169 S HN 1.277 nan 8.310 nan 0.000 0.480 170 V N 0.133 120.014 119.914 -0.055 0.000 3.048 170 V HA 1.055 5.175 4.120 -0.000 0.000 0.303 170 V C -0.141 175.908 176.094 -0.073 0.000 1.214 170 V CA -0.272 61.986 62.300 -0.071 0.000 0.984 170 V CB 1.122 32.895 31.823 -0.084 0.000 1.054 170 V HN 1.302 nan 8.190 nan 0.000 0.430 171 G N 2.172 110.920 108.800 -0.087 0.000 2.616 171 G HA2 0.761 4.721 3.960 -0.000 0.000 0.294 171 G HA3 0.761 4.721 3.960 -0.000 0.000 0.294 171 G C -1.584 173.261 174.900 -0.091 0.000 1.489 171 G CA -0.989 44.062 45.100 -0.082 0.000 0.836 171 G HN 0.941 nan 8.290 nan 0.000 0.527 172 R N -0.678 119.779 120.500 -0.071 0.000 2.831 172 R HA 0.887 5.227 4.340 -0.000 0.000 0.266 172 R C -0.916 175.367 176.300 -0.029 0.000 1.051 172 R CA -0.793 55.287 56.100 -0.034 0.000 0.943 172 R CB 2.435 32.752 30.300 0.029 0.000 1.228 172 R HN 1.075 nan 8.270 nan 0.000 0.467 173 A N 1.421 124.232 122.820 -0.014 0.000 2.429 173 A HA 0.638 4.958 4.320 -0.000 0.000 0.289 173 A C -1.643 175.968 177.584 0.044 0.000 1.043 173 A CA -0.562 51.466 52.037 -0.016 0.000 0.722 173 A CB 0.778 19.724 19.000 -0.090 0.000 1.243 173 A HN 0.361 nan 8.150 nan 0.000 0.415 174 L N 1.985 123.252 121.223 0.074 0.000 2.346 174 L HA 0.609 4.949 4.340 -0.000 0.000 0.274 174 L C -0.156 176.795 176.870 0.136 0.000 1.007 174 L CA -0.440 54.445 54.840 0.074 0.000 0.818 174 L CB 1.347 43.400 42.059 -0.011 0.000 1.284 174 L HN 0.690 nan 8.230 nan 0.000 0.424 175 F N 0.959 120.919 119.950 0.017 0.000 2.529 175 F HA 0.047 4.574 4.527 -0.000 0.000 0.365 175 F C 1.137 176.908 175.800 -0.047 0.000 1.102 175 F CA 0.084 58.005 58.000 -0.131 0.000 1.271 175 F CB 0.466 39.210 39.000 -0.426 0.000 1.120 175 F HN 0.500 nan 8.300 nan 0.000 0.579 176 Y N 4.340 124.063 120.300 -0.962 0.000 2.128 176 Y HA -0.046 4.504 4.550 -0.000 0.000 0.284 176 Y C 1.298 176.940 175.900 -0.430 0.000 1.154 176 Y CA 1.546 59.269 58.100 -0.628 0.000 1.149 176 Y CB -0.493 37.603 38.460 -0.607 0.000 0.976 176 Y HN 0.602 nan 8.280 nan 0.000 0.505 177 A N 0.855 123.454 122.820 -0.368 0.000 2.388 177 A HA 0.359 4.679 4.320 -0.000 0.000 0.257 177 A C -2.406 175.262 177.584 0.140 0.000 1.095 177 A CA -1.364 50.685 52.037 0.019 0.000 0.791 177 A CB -0.320 18.836 19.000 0.259 0.000 1.029 177 A HN 0.181 nan 8.150 nan 0.000 0.489 178 P HA 0.300 nan 4.420 nan 0.000 0.269 178 P C -0.879 176.661 177.300 0.400 0.000 1.215 178 P CA -0.057 63.163 63.100 0.200 0.000 0.780 178 P CB 0.774 32.539 31.700 0.109 0.000 0.898 179 V N 2.180 122.313 119.914 0.366 0.000 2.495 179 V HA 0.196 4.316 4.120 -0.000 0.000 0.298 179 V C -0.037 176.097 176.094 0.066 0.000 1.031 179 V CA -0.504 61.960 62.300 0.273 0.000 0.871 179 V CB 1.249 33.160 31.823 0.148 0.000 0.988 179 V HN 0.567 nan 8.190 nan 0.000 0.432 180 H N 3.744 122.576 119.070 -0.396 0.000 2.969 180 H HA 0.231 4.787 4.556 -0.000 0.000 0.269 180 H C 0.735 175.835 175.328 -0.380 0.000 1.223 180 H CA -0.478 54.984 56.048 -0.977 0.000 1.400 180 H CB 0.999 30.089 29.762 -1.120 0.000 1.500 180 H HN 0.656 nan 8.280 nan 0.000 0.486 181 I N 6.472 126.962 120.570 -0.132 0.000 2.876 181 I HA 0.008 4.178 4.170 -0.000 0.000 0.264 181 I C -0.313 175.920 176.117 0.194 0.000 1.204 181 I CA 0.359 61.713 61.300 0.090 0.000 1.485 181 I CB 0.139 38.252 38.000 0.188 0.000 1.103 181 I HN 0.544 nan 8.210 nan 0.000 0.446 182 W N 0.018 121.234 121.300 -0.141 0.000 3.275 182 W HA 0.545 5.205 4.660 -0.000 0.000 0.306 182 W C -1.276 175.092 176.519 -0.252 0.000 1.259 182 W CA -0.886 56.380 57.345 -0.132 0.000 1.194 182 W CB 0.306 29.764 29.460 -0.004 0.000 1.375 182 W HN -0.124 nan 8.180 nan 0.000 0.564 183 E N 0.671 120.860 120.200 -0.019 0.000 2.317 183 E HA 0.389 4.739 4.350 -0.000 0.000 0.270 183 E C 0.250 176.964 176.600 0.191 0.000 0.885 183 E CA -0.499 55.817 56.400 -0.140 0.000 0.760 183 E CB 2.753 32.291 29.700 -0.270 0.000 1.227 183 E HN 0.343 nan 8.360 nan 0.000 0.434 184 S N 0.933 116.742 115.700 0.181 0.000 2.365 184 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 184 S C 1.111 175.800 174.600 0.148 0.000 1.039 184 S CA 1.544 59.891 58.200 0.245 0.000 1.033 184 S CB -0.176 63.135 63.200 0.185 0.000 0.887 184 S HN 0.589 nan 8.310 nan 0.000 0.447 185 S N 0.932 116.687 115.700 0.092 0.000 3.334 185 S HA 0.721 5.191 4.470 -0.000 0.000 0.188 185 S C -0.392 174.235 174.600 0.044 0.000 1.404 185 S CA -0.671 57.568 58.200 0.064 0.000 1.040 185 S CB 0.452 63.684 63.200 0.053 0.000 1.352 185 S HN 0.401 nan 8.310 nan 0.000 0.501 186 A N 2.035 124.886 122.820 0.052 0.000 2.311 186 A HA 0.667 4.987 4.320 -0.000 0.000 0.306 186 A C 0.827 178.426 177.584 0.026 0.000 1.189 186 A CA -0.775 51.279 52.037 0.030 0.000 0.791 186 A CB 0.932 19.950 19.000 0.028 0.000 1.172 186 A HN 0.442 nan 8.150 nan 0.000 0.481 187 V N 2.429 122.349 119.914 0.011 0.000 2.295 187 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 187 V C 0.744 176.831 176.094 -0.011 0.000 1.049 187 V CA 1.926 64.225 62.300 -0.001 0.000 1.024 187 V CB -0.530 31.288 31.823 -0.009 0.000 0.648 187 V HN 0.653 nan 8.190 nan 0.000 0.447 188 V N -1.285 118.621 119.914 -0.013 0.000 2.808 188 V HA 0.864 4.984 4.120 -0.000 0.000 0.308 188 V C -0.608 175.481 176.094 -0.008 0.000 1.099 188 V CA -0.301 61.984 62.300 -0.025 0.000 0.920 188 V CB 1.526 33.322 31.823 -0.045 0.000 1.014 188 V HN 0.265 nan 8.190 nan 0.000 0.425 189 A N 2.988 125.812 122.820 0.007 0.000 2.398 189 A HA 1.003 5.323 4.320 -0.000 0.000 0.301 189 A C -0.374 177.246 177.584 0.061 0.000 1.041 189 A CA -0.094 51.978 52.037 0.058 0.000 0.711 189 A CB 1.936 21.016 19.000 0.132 0.000 1.240 189 A HN 1.523 nan 8.150 nan 0.000 0.420 190 S N 0.616 116.359 115.700 0.072 0.000 2.596 190 S HA 0.922 5.392 4.470 -0.000 0.000 0.270 190 S C -0.869 173.799 174.600 0.114 0.000 1.155 190 S CA -0.621 57.593 58.200 0.023 0.000 0.827 190 S CB 1.490 64.630 63.200 -0.099 0.000 1.130 190 S HN 1.968 nan 8.310 nan 0.000 0.467 191 F N -1.039 118.917 119.950 0.011 0.000 2.678 191 F HA 0.879 5.406 4.527 -0.000 0.000 0.308 191 F C -1.395 174.294 175.800 -0.185 0.000 1.118 191 F CA -0.842 57.063 58.000 -0.158 0.000 0.959 191 F CB 1.180 40.134 39.000 -0.076 0.000 1.305 191 F HN 0.947 nan 8.300 nan 0.000 0.443 192 E N 2.284 122.440 120.200 -0.074 0.000 2.308 192 E HA 0.829 5.179 4.350 -0.000 0.000 0.275 192 E C -2.008 174.485 176.600 -0.179 0.000 0.890 192 E CA -1.304 55.007 56.400 -0.149 0.000 0.754 192 E CB 2.218 31.785 29.700 -0.222 0.000 1.207 192 E HN 1.144 nan 8.360 nan 0.000 0.426 193 A N 2.367 125.109 122.820 -0.129 0.000 2.401 193 A HA 0.821 5.141 4.320 -0.000 0.000 0.310 193 A C -0.777 176.785 177.584 -0.037 0.000 1.075 193 A CA -0.605 51.408 52.037 -0.040 0.000 0.746 193 A CB 2.109 20.947 19.000 -0.270 0.000 1.277 193 A HN 0.578 nan 8.150 nan 0.000 0.425 194 T N 1.418 116.110 114.554 0.230 0.000 2.933 194 T HA 0.722 5.072 4.350 -0.000 0.000 0.305 194 T C -1.159 173.859 174.700 0.530 0.000 1.092 194 T CA -0.222 62.034 62.100 0.260 0.000 1.008 194 T CB 1.053 70.075 68.868 0.257 0.000 1.102 194 T HN 1.255 nan 8.240 nan 0.000 0.469 195 F N -0.987 119.127 119.950 0.274 0.000 2.688 195 F HA 0.709 5.236 4.527 -0.000 0.000 0.308 195 F C -0.548 175.389 175.800 0.229 0.000 1.117 195 F CA -1.139 57.046 58.000 0.308 0.000 0.976 195 F CB 0.804 39.954 39.000 0.249 0.000 1.291 195 F HN 0.560 nan 8.300 nan 0.000 0.439 196 T N 0.991 115.736 114.554 0.319 0.000 2.824 196 T HA 0.807 5.157 4.350 -0.000 0.000 0.280 196 T C -0.868 173.987 174.700 0.257 0.000 0.995 196 T CA -0.501 61.638 62.100 0.064 0.000 1.009 196 T CB 1.394 70.282 68.868 0.034 0.000 0.955 196 T HN 0.870 nan 8.240 nan 0.000 0.452 197 F N 1.269 121.359 119.950 0.233 0.000 2.631 197 F HA 0.885 5.412 4.527 -0.000 0.000 0.328 197 F C -1.453 174.486 175.800 0.231 0.000 1.067 197 F CA -2.160 55.999 58.000 0.264 0.000 0.969 197 F CB 1.371 40.567 39.000 0.327 0.000 1.332 197 F HN 0.566 nan 8.300 nan 0.000 0.490 198 L N 3.112 124.611 121.223 0.459 0.000 2.518 198 L HA 0.550 4.890 4.340 -0.000 0.000 0.262 198 L C -1.647 175.431 176.870 0.347 0.000 0.982 198 L CA -0.825 54.224 54.840 0.348 0.000 0.873 198 L CB 1.035 43.221 42.059 0.211 0.000 1.198 198 L HN 0.686 nan 8.230 nan 0.000 0.427 199 I N 5.231 126.047 120.570 0.410 0.000 2.306 199 I HA 0.391 4.561 4.170 -0.000 0.000 0.288 199 I C 0.012 176.250 176.117 0.201 0.000 1.036 199 I CA -0.465 61.013 61.300 0.297 0.000 1.221 199 I CB 0.900 39.102 38.000 0.337 0.000 1.385 199 I HN 0.453 nan 8.210 nan 0.000 0.472 200 K N 4.706 125.195 120.400 0.148 0.000 2.270 200 K HA 0.565 4.884 4.320 -0.000 0.000 0.255 200 K C -1.227 175.430 176.600 0.094 0.000 0.936 200 K CA -0.320 56.029 56.287 0.103 0.000 0.809 200 K CB 2.219 34.771 32.500 0.087 0.000 1.131 200 K HN 0.501 nan 8.250 nan 0.000 0.427 201 S N 4.347 120.094 115.700 0.078 0.000 2.571 201 S HA 0.510 4.980 4.470 -0.000 0.000 0.284 201 S C -1.906 172.734 174.600 0.067 0.000 1.128 201 S CA -1.368 56.882 58.200 0.085 0.000 0.970 201 S CB 1.359 64.623 63.200 0.107 0.000 1.039 201 S HN 0.533 nan 8.310 nan 0.000 0.485 202 P HA 0.081 nan 4.420 nan 0.000 0.215 202 P C 0.026 177.367 177.300 0.069 0.000 1.157 202 P CA 0.707 63.842 63.100 0.059 0.000 0.869 202 P CB -0.431 31.301 31.700 0.055 0.000 0.781 203 D N 0.120 120.581 120.400 0.102 0.000 2.314 203 D HA 0.025 4.665 4.640 -0.000 0.000 0.252 203 D C 1.456 177.829 176.300 0.122 0.000 1.295 203 D CA -0.354 53.726 54.000 0.133 0.000 0.995 203 D CB -0.438 40.486 40.800 0.206 0.000 1.125 203 D HN -0.115 nan 8.370 nan 0.000 0.537 204 S N -1.239 114.548 115.700 0.146 0.000 2.492 204 S HA -0.221 4.249 4.470 -0.000 0.000 0.234 204 S C 0.810 175.418 174.600 0.014 0.000 1.050 204 S CA 1.377 59.622 58.200 0.074 0.000 1.203 204 S CB -0.714 62.550 63.200 0.106 0.000 1.161 204 S HN 0.599 nan 8.310 nan 0.000 0.417 205 H N 2.945 121.935 119.070 -0.133 0.000 2.457 205 H HA 0.444 5.000 4.556 -0.000 0.000 0.335 205 H C -2.761 172.551 175.328 -0.027 0.000 1.115 205 H CA -2.430 53.526 56.048 -0.154 0.000 1.219 205 H CB 1.296 30.883 29.762 -0.291 0.000 1.471 205 H HN 0.145 nan 8.280 nan 0.000 0.491 206 P HA 0.425 nan 4.420 nan 0.000 0.276 206 P C -1.384 176.107 177.300 0.318 0.000 1.244 206 P CA -0.472 62.822 63.100 0.324 0.000 0.801 206 P CB 1.620 33.460 31.700 0.233 0.000 1.006 207 A N 1.230 124.181 122.820 0.218 0.000 2.590 207 A HA 0.433 4.753 4.320 -0.000 0.000 0.296 207 A C -0.756 176.889 177.584 0.100 0.000 1.050 207 A CA -0.387 51.741 52.037 0.151 0.000 0.697 207 A CB 0.497 19.544 19.000 0.077 0.000 1.277 207 A HN 0.398 nan 8.150 nan 0.000 0.411 208 D N -0.240 120.201 120.400 0.068 0.000 2.498 208 D HA 0.462 5.102 4.640 -0.000 0.000 0.223 208 D C 0.628 176.975 176.300 0.078 0.000 1.125 208 D CA 1.398 55.437 54.000 0.066 0.000 0.835 208 D CB 1.188 41.998 40.800 0.017 0.000 1.086 208 D HN 1.499 nan 8.370 nan 0.000 0.510 209 G N -0.021 108.821 108.800 0.070 0.000 2.353 209 G HA2 0.119 4.079 3.960 -0.000 0.000 0.424 209 G HA3 0.119 4.079 3.960 -0.000 0.000 0.424 209 G C -1.564 173.335 174.900 -0.001 0.000 1.320 209 G CA -0.967 44.166 45.100 0.055 0.000 0.995 209 G HN 0.028 nan 8.290 nan 0.000 0.580 210 I N 0.093 120.637 120.570 -0.044 0.000 2.934 210 I HA 0.805 4.975 4.170 -0.000 0.000 0.306 210 I C 0.277 176.353 176.117 -0.068 0.000 1.110 210 I CA -0.927 60.325 61.300 -0.081 0.000 1.019 210 I CB 2.278 40.210 38.000 -0.112 0.000 1.227 210 I HN 1.323 nan 8.210 nan 0.000 0.434 211 A N 3.297 126.079 122.820 -0.062 0.000 2.547 211 A HA 0.659 4.979 4.320 -0.000 0.000 0.297 211 A C -1.666 175.962 177.584 0.074 0.000 1.056 211 A CA -0.384 51.668 52.037 0.025 0.000 0.688 211 A CB 1.377 20.385 19.000 0.013 0.000 1.282 211 A HN 0.541 nan 8.150 nan 0.000 0.400 212 F N 3.356 123.328 119.950 0.036 0.000 2.408 212 F HA 0.774 5.301 4.527 -0.000 0.000 0.344 212 F C -0.773 175.133 175.800 0.177 0.000 1.112 212 F CA -1.245 56.767 58.000 0.020 0.000 1.096 212 F CB 0.683 39.776 39.000 0.155 0.000 1.129 212 F HN 0.601 nan 8.300 nan 0.000 0.486 213 F N 5.167 124.600 119.950 -0.861 0.000 2.626 213 F HA 0.817 5.344 4.527 -0.000 0.000 0.311 213 F C -1.964 173.420 175.800 -0.693 0.000 1.088 213 F CA -1.862 55.765 58.000 -0.621 0.000 0.949 213 F CB 1.047 39.835 39.000 -0.354 0.000 1.322 213 F HN 0.276 nan 8.300 nan 0.000 0.461 214 I N 2.248 122.621 120.570 -0.327 0.000 2.545 214 I HA 0.688 4.858 4.170 -0.000 0.000 0.292 214 I C -0.613 175.497 176.117 -0.012 0.000 1.040 214 I CA -0.509 60.616 61.300 -0.292 0.000 1.068 214 I CB 2.255 40.134 38.000 -0.201 0.000 1.251 214 I HN 0.939 nan 8.210 nan 0.000 0.424 215 S N 3.529 119.228 115.700 -0.001 0.000 2.752 215 S HA 0.484 4.954 4.470 -0.000 0.000 0.284 215 S C -1.158 173.476 174.600 0.056 0.000 1.189 215 S CA -1.154 57.095 58.200 0.081 0.000 0.835 215 S CB 1.365 64.670 63.200 0.175 0.000 1.192 215 S HN 0.644 nan 8.310 nan 0.000 0.506 216 N N 0.489 119.226 118.700 0.061 0.000 2.479 216 N HA 0.149 4.889 4.740 -0.000 0.000 0.257 216 N C 1.267 176.797 175.510 0.034 0.000 1.232 216 N CA -0.414 52.670 53.050 0.057 0.000 0.920 216 N CB 0.315 38.831 38.487 0.049 0.000 1.105 216 N HN 0.714 nan 8.380 nan 0.000 0.444 217 I N 0.261 120.847 120.570 0.027 0.000 2.113 217 I HA -0.353 3.816 4.170 -0.000 0.000 0.242 217 I C 1.492 177.587 176.117 -0.036 0.000 1.057 217 I CA 1.939 63.232 61.300 -0.012 0.000 1.314 217 I CB -0.478 37.503 38.000 -0.032 0.000 1.022 217 I HN 0.639 nan 8.210 nan 0.000 0.408 218 D N 0.782 121.162 120.400 -0.033 0.000 2.344 218 D HA -0.019 4.621 4.640 -0.000 0.000 0.242 218 D C 0.736 177.020 176.300 -0.028 0.000 1.159 218 D CA 0.017 53.992 54.000 -0.042 0.000 0.859 218 D CB -0.212 40.563 40.800 -0.042 0.000 0.925 218 D HN 0.147 nan 8.370 nan 0.000 0.510 219 S N 0.234 115.928 115.700 -0.010 0.000 2.573 219 S HA 0.307 4.777 4.470 -0.000 0.000 0.277 219 S C 0.109 174.695 174.600 -0.024 0.000 1.346 219 S CA -0.211 57.983 58.200 -0.009 0.000 1.034 219 S CB 0.399 63.617 63.200 0.029 0.000 0.879 219 S HN 0.473 nan 8.310 nan 0.000 0.528 220 S N 3.392 119.059 115.700 -0.054 0.000 2.607 220 S HA 0.528 4.997 4.470 -0.000 0.000 0.273 220 S C -0.621 173.915 174.600 -0.108 0.000 1.148 220 S CA -1.056 57.104 58.200 -0.067 0.000 0.833 220 S CB 0.423 63.591 63.200 -0.054 0.000 1.130 220 S HN 0.706 nan 8.310 nan 0.000 0.470 221 I N 2.248 122.751 120.570 -0.112 0.000 2.662 221 I HA 0.168 4.338 4.170 -0.000 0.000 0.285 221 I C -2.138 173.913 176.117 -0.110 0.000 1.161 221 I CA -1.171 60.047 61.300 -0.137 0.000 1.415 221 I CB -0.228 37.702 38.000 -0.117 0.000 1.385 221 I HN 0.445 nan 8.210 nan 0.000 0.552 222 P HA 0.101 nan 4.420 nan 0.000 0.272 222 P C -0.581 176.680 177.300 -0.066 0.000 1.223 222 P CA -0.272 62.779 63.100 -0.083 0.000 0.784 222 P CB 0.577 32.228 31.700 -0.082 0.000 0.923 223 S N 1.246 116.918 115.700 -0.047 0.000 2.533 223 S HA 0.372 4.841 4.470 -0.000 0.000 0.282 223 S C 1.395 175.974 174.600 -0.036 0.000 1.304 223 S CA 0.849 59.024 58.200 -0.041 0.000 1.063 223 S CB -0.317 62.864 63.200 -0.032 0.000 0.881 223 S HN 0.897 nan 8.310 nan 0.000 0.493 224 G N 2.396 111.173 108.800 -0.039 0.000 2.148 224 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 224 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 224 G C 0.590 175.469 174.900 -0.034 0.000 0.981 224 G CA 0.392 45.472 45.100 -0.034 0.000 0.670 224 G HN 1.092 nan 8.290 nan 0.000 0.528 225 S N 0.172 115.844 115.700 -0.046 0.000 2.906 225 S HA 0.392 4.862 4.470 -0.000 0.000 0.234 225 S C 1.144 175.711 174.600 -0.055 0.000 0.973 225 S CA 0.875 59.047 58.200 -0.048 0.000 1.036 225 S CB -0.348 62.801 63.200 -0.085 0.000 0.798 225 S HN 1.444 nan 8.310 nan 0.000 0.498 226 T N -2.260 112.265 114.554 -0.049 0.000 2.770 226 T HA 0.672 5.022 4.350 -0.000 0.000 0.281 226 T C 1.291 175.965 174.700 -0.043 0.000 0.981 226 T CA -0.047 62.022 62.100 -0.051 0.000 0.955 226 T CB 0.285 69.122 68.868 -0.051 0.000 1.060 226 T HN 1.115 nan 8.240 nan 0.000 0.531 227 G N 1.805 110.576 108.800 -0.047 0.000 2.611 227 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.301 227 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.301 227 G C 0.868 175.751 174.900 -0.029 0.000 1.233 227 G CA 1.141 46.210 45.100 -0.052 0.000 0.993 227 G HN 1.310 nan 8.290 nan 0.000 0.553 228 R N 0.692 121.178 120.500 -0.025 0.000 2.316 228 R HA 0.105 4.444 4.340 -0.000 0.000 0.232 228 R C 2.184 178.510 176.300 0.044 0.000 1.137 228 R CA 2.030 58.138 56.100 0.014 0.000 1.012 228 R CB -0.436 29.874 30.300 0.016 0.000 0.859 228 R HN 0.502 nan 8.270 nan 0.000 0.474 229 L N 1.057 122.303 121.223 0.038 0.000 2.592 229 L HA 0.202 4.542 4.340 -0.000 0.000 0.227 229 L C 0.574 177.479 176.870 0.060 0.000 1.127 229 L CA -0.121 54.774 54.840 0.092 0.000 0.884 229 L CB -0.174 41.926 42.059 0.069 0.000 1.065 229 L HN 0.192 nan 8.230 nan 0.000 0.457 230 L N 0.732 121.957 121.223 0.004 0.000 3.970 230 L HA -0.311 4.029 4.340 -0.000 0.000 0.425 230 L C 1.206 177.981 176.870 -0.159 0.000 1.162 230 L CA 0.519 55.325 54.840 -0.056 0.000 0.968 230 L CB -2.433 39.611 42.059 -0.025 0.000 1.896 230 L HN 0.578 nan 8.230 nan 0.000 1.006 231 G N -0.948 107.757 108.800 -0.158 0.000 2.225 231 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.267 231 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 231 G C 0.613 175.276 174.900 -0.394 0.000 1.024 231 G CA 0.610 45.571 45.100 -0.231 0.000 0.784 231 G HN 0.486 nan 8.290 nan 0.000 0.507 232 L N -2.658 118.285 121.223 -0.467 0.000 2.766 232 L HA 0.467 4.807 4.340 -0.000 0.000 0.241 232 L C 0.357 176.648 176.870 -0.966 0.000 1.080 232 L CA 0.035 54.358 54.840 -0.862 0.000 0.909 232 L CB 0.358 41.703 42.059 -1.190 0.000 1.277 232 L HN 0.127 nan 8.230 nan 0.000 0.510 233 F N 0.115 119.987 119.950 -0.130 0.000 2.532 233 F HA 0.416 4.943 4.527 -0.000 0.000 0.321 233 F C -1.656 174.100 175.800 -0.074 0.000 1.089 233 F CA -2.096 55.850 58.000 -0.089 0.000 0.926 233 F CB 0.819 39.777 39.000 -0.069 0.000 1.168 233 F HN -0.306 nan 8.300 nan 0.000 0.459 234 P HA -0.042 nan 4.420 nan 0.000 0.220 234 P C -0.495 176.835 177.300 0.049 0.000 1.152 234 P CA 1.260 64.388 63.100 0.047 0.000 0.812 234 P CB 0.300 32.018 31.700 0.029 0.000 0.792 235 D N -1.450 118.991 120.400 0.069 0.000 2.781 235 D HA 0.488 5.128 4.640 -0.000 0.000 0.295 235 D C -0.599 175.705 176.300 0.007 0.000 1.143 235 D CA -1.080 52.936 54.000 0.028 0.000 1.076 235 D CB 0.094 40.899 40.800 0.009 0.000 1.444 235 D HN -0.104 nan 8.370 nan 0.000 0.567 236 A N -0.234 122.568 122.820 -0.030 0.000 2.827 236 A HA 0.303 4.623 4.320 -0.000 0.000 0.300 236 A C -0.235 177.290 177.584 -0.097 0.000 1.237 236 A CA -0.590 51.401 52.037 -0.077 0.000 0.964 236 A CB -1.348 17.622 19.000 -0.051 0.000 1.143 236 A HN 0.456 nan 8.150 nan 0.000 0.554 237 N N 0.000 118.644 118.700 -0.094 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.000 53.050 -0.083 0.000 0.885 237 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667