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 3fe5_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERPVRVKAWV EENRGSFLPP VXNKLLHQKQ LKIMFVGGPN TRKDYHIEEG DATA SEQUENCE EEVFYQLEGD MLLRVLERGK HRDVVIRQGE IFLLPAGVPH SPQRFANTVG DATA SEQUENCE LVIERRRLKT ELDGLRYYVG DTTDVLFEKW FYXEDLGTQL APIIQEFFSS DATA SEQUENCE EQYRTGKPNP DQLLKEPPFP LSTRSVMEPM XLEAWLDGHR KELQAGTPLS DATA SEQUENCE LFGDTYESQV MVHGQGSSEG LRRDVDVWLW QLEGSSVVTM EGQRLSLTLD DATA SEQUENCE DSLLVPAGTL YGWERGQGSV ALSVTQDPAC KKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.623 176.600 0.038 0.000 1.382 2 E CA 0.000 56.431 56.400 0.052 0.000 0.976 2 E CB 0.000 29.737 29.700 0.062 0.000 0.812 3 R N 1.496 122.015 120.500 0.030 0.000 2.750 3 R HA 0.649 4.643 4.340 -0.578 0.000 0.281 3 R C -2.497 173.812 176.300 0.015 0.000 0.972 3 R CA -1.865 54.257 56.100 0.036 0.000 0.912 3 R CB 1.193 31.512 30.300 0.032 0.000 1.187 3 R HN -0.208 nan 8.270 nan 0.000 0.464 4 P HA -0.007 nan 4.420 nan 0.000 0.269 4 P C -0.489 176.844 177.300 0.055 0.000 1.211 4 P CA -0.271 62.843 63.100 0.024 0.000 0.781 4 P CB 0.547 32.258 31.700 0.018 0.000 0.877 5 V N 2.300 122.253 119.914 0.065 0.000 2.540 5 V HA 0.357 4.130 4.120 -0.578 0.000 0.302 5 V C 0.683 176.834 176.094 0.094 0.000 1.035 5 V CA -0.823 61.523 62.300 0.077 0.000 0.873 5 V CB 1.554 33.389 31.823 0.019 0.000 0.992 5 V HN 0.479 nan 8.190 nan 0.000 0.428 6 R N 2.645 123.219 120.500 0.125 0.000 2.298 6 R HA 0.383 4.376 4.340 -0.578 0.000 0.310 6 R C 0.684 177.088 176.300 0.173 0.000 1.068 6 R CA -0.223 55.968 56.100 0.152 0.000 0.957 6 R CB 1.367 31.750 30.300 0.137 0.000 1.003 6 R HN 0.642 nan 8.270 nan 0.000 0.454 7 V N 4.825 124.856 119.914 0.194 0.000 2.270 7 V HA -0.243 3.531 4.120 -0.578 0.000 0.245 7 V C 1.924 178.107 176.094 0.149 0.000 1.043 7 V CA 1.781 64.167 62.300 0.143 0.000 1.014 7 V CB -0.312 31.576 31.823 0.108 0.000 0.645 7 V HN 0.760 nan 8.190 nan 0.000 0.447 8 K N 0.070 120.590 120.400 0.201 0.000 2.097 8 K HA -0.055 3.918 4.320 -0.578 0.000 0.205 8 K C 2.210 178.865 176.600 0.092 0.000 1.050 8 K CA 1.361 57.739 56.287 0.151 0.000 0.938 8 K CB -0.453 32.150 32.500 0.173 0.000 0.718 8 K HN 0.478 nan 8.250 nan 0.000 0.442 9 A N -0.067 122.815 122.820 0.104 0.000 1.898 9 A HA -0.182 3.791 4.320 -0.578 0.000 0.216 9 A C 1.950 179.561 177.584 0.044 0.000 1.181 9 A CA 1.216 53.291 52.037 0.063 0.000 0.620 9 A CB -0.890 18.155 19.000 0.075 0.000 0.819 9 A HN 0.588 nan 8.150 nan 0.000 0.442 10 W N 0.454 121.696 121.300 -0.098 0.000 2.358 10 W HA -0.178 4.139 4.660 -0.572 0.000 0.303 10 W C 2.065 178.439 176.519 -0.241 0.000 1.208 10 W CA 2.275 59.524 57.345 -0.160 0.000 1.274 10 W CB -0.215 29.141 29.460 -0.174 0.000 1.138 10 W HN 0.114 nan 8.180 nan 0.000 0.515 11 V N 0.574 120.473 119.914 -0.024 0.000 2.295 11 V HA -0.302 3.472 4.120 -0.578 0.000 0.246 11 V C 2.402 178.341 176.094 -0.258 0.000 1.049 11 V CA 2.353 64.535 62.300 -0.196 0.000 1.024 11 V CB -0.902 30.860 31.823 -0.102 0.000 0.648 11 V HN 0.189 nan 8.190 nan 0.000 0.447 12 E N -0.107 120.004 120.200 -0.149 0.000 2.204 12 E HA -0.268 3.736 4.350 -0.578 0.000 0.195 12 E C 2.184 178.659 176.600 -0.209 0.000 0.990 12 E CA 1.601 57.922 56.400 -0.131 0.000 0.821 12 E CB 0.169 29.835 29.700 -0.057 0.000 0.750 12 E HN 0.749 nan 8.360 nan 0.000 0.477 13 E N 0.148 120.177 120.200 -0.286 0.000 2.122 13 E HA -0.054 3.949 4.350 -0.578 0.000 0.190 13 E C 1.155 177.470 176.600 -0.476 0.000 0.977 13 E CA 1.145 57.345 56.400 -0.333 0.000 0.820 13 E CB 0.062 29.563 29.700 -0.331 0.000 0.770 13 E HN 0.114 nan 8.360 nan 0.000 0.462 14 N N -0.429 117.842 118.700 -0.715 0.000 2.236 14 N HA 0.053 4.447 4.740 -0.578 0.000 0.196 14 N C 0.933 175.917 175.510 -0.877 0.000 1.114 14 N CA -0.033 52.498 53.050 -0.864 0.000 0.859 14 N CB 0.277 37.883 38.487 -1.470 0.000 0.982 14 N HN 0.158 nan 8.380 nan 0.000 0.493 15 R N -0.322 119.717 120.500 -0.768 0.000 2.189 15 R HA 0.068 4.061 4.340 -0.578 0.000 0.218 15 R C 1.592 177.520 176.300 -0.620 0.000 1.074 15 R CA 1.145 56.679 56.100 -0.942 0.000 0.991 15 R CB -0.497 29.546 30.300 -0.429 0.000 0.883 15 R HN -0.006 nan 8.270 nan 0.000 0.457 16 G N 0.338 108.895 108.800 -0.405 0.000 2.882 16 G HA2 -0.082 3.531 3.960 -0.578 0.000 0.206 16 G HA3 -0.082 3.531 3.960 -0.578 0.000 0.206 16 G C 0.554 175.318 174.900 -0.226 0.000 1.155 16 G CA 0.035 44.987 45.100 -0.245 0.000 0.800 16 G HN 0.309 nan 8.290 nan 0.000 0.524 17 S N -0.256 115.243 115.700 -0.335 0.000 2.730 17 S HA 0.353 4.477 4.470 -0.578 0.000 0.244 17 S C -0.418 174.153 174.600 -0.048 0.000 1.022 17 S CA -0.677 57.407 58.200 -0.193 0.000 1.014 17 S CB 0.126 63.201 63.200 -0.209 0.000 0.963 17 S HN 0.169 nan 8.310 nan 0.000 0.540 18 F N 2.500 122.427 119.950 -0.038 0.000 2.471 18 F HA 0.437 4.623 4.527 -0.569 0.000 0.365 18 F C 0.179 175.973 175.800 -0.011 0.000 1.095 18 F CA -1.115 56.879 58.000 -0.010 0.000 1.174 18 F CB -0.019 38.982 39.000 0.002 0.000 1.105 18 F HN -0.010 nan 8.300 nan 0.000 0.535 19 L N 5.510 126.841 121.223 0.180 0.000 2.362 19 L HA 0.524 4.517 4.340 -0.578 0.000 0.271 19 L C -2.241 174.665 176.870 0.060 0.000 1.002 19 L CA -2.115 52.778 54.840 0.089 0.000 0.818 19 L CB 2.263 44.356 42.059 0.056 0.000 1.298 19 L HN 0.350 nan 8.230 nan 0.000 0.420 20 P HA 0.246 nan 4.420 nan 0.000 0.274 20 P C -2.068 175.242 177.300 0.016 0.000 1.231 20 P CA -0.940 62.171 63.100 0.019 0.000 0.790 20 P CB 0.104 31.807 31.700 0.006 0.000 0.951 21 P HA 0.061 nan 4.420 nan 0.000 0.239 21 P C 0.074 177.376 177.300 0.004 0.000 1.188 21 P CA 0.473 63.584 63.100 0.019 0.000 0.794 21 P CB 0.403 32.136 31.700 0.055 0.000 0.937 25 K N 1.638 122.270 120.400 0.387 0.000 2.501 25 K HA 0.451 4.424 4.320 -0.578 0.000 0.252 25 K C -1.778 175.057 176.600 0.391 0.000 0.934 25 K CA -0.677 55.852 56.287 0.402 0.000 0.797 25 K CB 1.766 34.550 32.500 0.473 0.000 1.270 25 K HN 0.507 nan 8.250 nan 0.000 0.431 26 L N 5.020 126.381 121.223 0.231 0.000 2.305 26 L HA 0.258 4.252 4.340 -0.578 0.000 0.281 26 L C 1.274 178.164 176.870 0.033 0.000 1.085 26 L CA -0.114 54.775 54.840 0.082 0.000 0.813 26 L CB 1.189 43.251 42.059 0.005 0.000 1.157 26 L HN 0.710 nan 8.230 nan 0.000 0.436 27 L N 2.539 123.605 121.223 -0.262 0.000 2.068 27 L HA 0.083 4.077 4.340 -0.578 0.000 0.204 27 L C 0.053 176.492 176.870 -0.719 0.000 1.076 27 L CA 0.934 55.337 54.840 -0.728 0.000 0.753 27 L CB 0.091 41.566 42.059 -0.973 0.000 0.910 27 L HN 0.613 nan 8.230 nan 0.000 0.439 28 H N -0.534 118.388 119.070 -0.247 0.000 2.806 28 H HA 0.335 4.539 4.556 -0.587 0.000 0.367 28 H C -0.827 174.405 175.328 -0.159 0.000 1.136 28 H CA -0.545 55.389 56.048 -0.191 0.000 1.178 28 H CB 1.705 31.324 29.762 -0.239 0.000 1.718 28 H HN 0.149 nan 8.280 nan 0.000 0.540 29 Q N 0.879 120.701 119.800 0.036 0.000 2.275 29 Q HA 0.355 4.349 4.340 -0.578 0.000 0.314 29 Q C -0.230 175.764 176.000 -0.010 0.000 0.851 29 Q CA -0.331 55.465 55.803 -0.012 0.000 1.083 29 Q CB 1.368 30.100 28.738 -0.010 0.000 1.341 29 Q HN 0.301 nan 8.270 nan 0.000 0.402 30 K N 0.467 120.855 120.400 -0.021 0.000 4.047 30 K HA 0.156 4.129 4.320 -0.578 0.000 0.172 30 K C 1.347 177.926 176.600 -0.035 0.000 1.146 30 K CA -0.320 55.952 56.287 -0.025 0.000 1.760 30 K CB 0.203 32.682 32.500 -0.034 0.000 2.442 30 K HN 0.013 nan 8.250 nan 0.000 0.539 31 Q N 1.053 120.828 119.800 -0.043 0.000 2.016 31 Q HA -0.002 3.991 4.340 -0.578 0.000 0.200 31 Q C 0.386 176.349 176.000 -0.061 0.000 0.978 31 Q CA 1.146 56.925 55.803 -0.041 0.000 0.833 31 Q CB -0.052 28.666 28.738 -0.033 0.000 0.895 31 Q HN 0.310 nan 8.270 nan 0.000 0.427 32 L N 2.912 124.085 121.223 -0.083 0.000 2.349 32 L HA 0.125 4.119 4.340 -0.578 0.000 0.275 32 L C -0.182 176.603 176.870 -0.142 0.000 1.115 32 L CA -0.065 54.705 54.840 -0.117 0.000 0.820 32 L CB 0.729 42.709 42.059 -0.132 0.000 1.135 32 L HN 0.013 nan 8.230 nan 0.000 0.445 33 K N 6.154 126.453 120.400 -0.169 0.000 2.265 33 K HA 0.518 4.491 4.320 -0.578 0.000 0.267 33 K C -0.863 175.556 176.600 -0.301 0.000 0.994 33 K CA -0.400 55.774 56.287 -0.187 0.000 0.860 33 K CB 2.164 34.572 32.500 -0.153 0.000 1.099 33 K HN 0.444 nan 8.250 nan 0.000 0.448 34 I N 4.729 125.080 120.570 -0.365 0.000 2.410 34 I HA 0.368 4.192 4.170 -0.578 0.000 0.286 34 I C -0.223 175.582 176.117 -0.519 0.000 1.009 34 I CA -0.570 60.375 61.300 -0.592 0.000 1.111 34 I CB 1.177 38.654 38.000 -0.873 0.000 1.262 34 I HN 0.560 nan 8.210 nan 0.000 0.443 35 M N 4.630 123.886 119.600 -0.573 0.000 2.531 35 M HA 0.676 4.809 4.480 -0.578 0.000 0.286 35 M C -1.970 174.032 176.300 -0.498 0.000 1.232 35 M CA -0.470 54.622 55.300 -0.347 0.000 0.877 35 M CB 2.496 34.981 32.600 -0.193 0.000 1.726 35 M HN 0.189 nan 8.290 nan 0.000 0.463 36 F N 0.752 120.706 119.950 0.006 0.000 2.546 36 F HA 0.852 5.080 4.527 -0.499 0.000 0.320 36 F C -0.681 175.021 175.800 -0.164 0.000 1.076 36 F CA -0.834 57.192 58.000 0.043 0.000 0.928 36 F CB 2.592 41.792 39.000 0.334 0.000 1.189 36 F HN 0.389 nan 8.300 nan 0.000 0.465 37 V N 1.472 121.272 119.914 -0.192 0.000 2.623 37 V HA 0.716 4.490 4.120 -0.578 0.000 0.304 37 V C -0.077 175.647 176.094 -0.617 0.000 1.054 37 V CA -0.803 61.167 62.300 -0.551 0.000 0.882 37 V CB 1.690 33.352 31.823 -0.268 0.000 1.002 37 V HN 0.926 nan 8.190 nan 0.000 0.424 38 G N 2.110 110.300 108.800 -1.017 0.000 2.461 38 G HA2 0.747 4.361 3.960 -0.578 0.000 0.329 38 G HA3 0.747 4.361 3.960 -0.578 0.000 0.329 38 G C -0.024 174.779 174.900 -0.161 0.000 1.170 38 G CA -0.055 44.832 45.100 -0.354 0.000 0.935 38 G HN 1.034 nan 8.290 nan 0.000 0.492 39 G N -0.523 108.257 108.800 -0.034 0.000 2.820 39 G HA2 0.773 4.386 3.960 -0.578 0.000 0.291 39 G HA3 0.773 4.386 3.960 -0.578 0.000 0.291 39 G C -2.560 172.371 174.900 0.052 0.000 1.323 39 G CA -1.257 43.839 45.100 -0.005 0.000 1.055 39 G HN 0.596 nan 8.290 nan 0.000 0.520 40 P HA 0.170 nan 4.420 nan 0.000 0.275 40 P C -1.021 176.292 177.300 0.022 0.000 1.228 40 P CA -0.268 62.871 63.100 0.065 0.000 0.786 40 P CB 1.153 32.905 31.700 0.086 0.000 0.927 41 N N 0.685 119.382 118.700 -0.005 0.000 2.648 41 N HA 0.099 4.493 4.740 -0.578 0.000 0.272 41 N C -1.601 173.886 175.510 -0.039 0.000 1.118 41 N CA -0.254 52.780 53.050 -0.027 0.000 0.973 41 N CB 1.362 39.814 38.487 -0.058 0.000 1.565 41 N HN 0.120 nan 8.380 nan 0.000 0.542 42 T N 3.512 118.065 114.554 -0.003 0.000 2.767 42 T HA 0.438 4.441 4.350 -0.578 0.000 0.284 42 T C -0.342 174.372 174.700 0.024 0.000 0.973 42 T CA -0.417 61.688 62.100 0.010 0.000 0.996 42 T CB 0.616 69.516 68.868 0.052 0.000 0.927 42 T HN 0.273 nan 8.240 nan 0.000 0.456 43 R N 3.274 123.766 120.500 -0.014 0.000 2.310 43 R HA 0.326 4.319 4.340 -0.578 0.000 0.324 43 R C 0.438 176.723 176.300 -0.025 0.000 0.955 43 R CA -0.754 55.334 56.100 -0.021 0.000 0.830 43 R CB 1.488 31.727 30.300 -0.103 0.000 1.154 43 R HN 0.358 nan 8.270 nan 0.000 0.458 44 K N 1.272 121.721 120.400 0.081 0.000 2.426 44 K HA 0.014 3.987 4.320 -0.578 0.000 0.193 44 K C 0.260 176.795 176.600 -0.108 0.000 1.028 44 K CA 0.519 56.873 56.287 0.112 0.000 1.047 44 K CB 0.323 33.017 32.500 0.324 0.000 0.821 44 K HN 0.673 nan 8.250 nan 0.000 0.513 45 D N -1.026 119.133 120.400 -0.402 0.000 2.229 45 D HA 0.061 4.354 4.640 -0.578 0.000 0.249 45 D C -0.527 175.499 176.300 -0.456 0.000 1.027 45 D CA -0.445 53.048 54.000 -0.844 0.000 0.923 45 D CB 0.858 41.086 40.800 -0.954 0.000 1.174 45 D HN -0.151 nan 8.370 nan 0.000 0.443 46 Y N -0.352 119.703 120.300 -0.410 0.000 2.352 46 Y HA 0.209 4.414 4.550 -0.575 0.000 0.339 46 Y C 0.526 176.246 175.900 -0.301 0.000 0.992 46 Y CA -0.829 57.124 58.100 -0.245 0.000 1.100 46 Y CB 1.687 40.122 38.460 -0.041 0.000 1.192 46 Y HN 0.434 nan 8.280 nan 0.000 0.458 47 H N 4.157 122.966 119.070 -0.436 0.000 2.479 47 H HA 0.662 4.859 4.556 -0.600 0.000 0.335 47 H C -1.343 173.765 175.328 -0.367 0.000 1.142 47 H CA -0.711 55.063 56.048 -0.456 0.000 1.234 47 H CB 1.097 30.561 29.762 -0.498 0.000 1.503 47 H HN 0.663 nan 8.280 nan 0.000 0.510 48 I N 3.664 123.927 120.570 -0.512 0.000 2.569 48 I HA 0.208 4.032 4.170 -0.578 0.000 0.290 48 I C -1.039 174.892 176.117 -0.309 0.000 1.088 48 I CA -0.504 60.639 61.300 -0.262 0.000 1.047 48 I CB 2.282 40.233 38.000 -0.081 0.000 1.237 48 I HN 0.713 nan 8.210 nan 0.000 0.421 49 E N 3.851 123.988 120.200 -0.105 0.000 2.445 49 E HA 0.421 4.425 4.350 -0.578 0.000 0.279 49 E C -0.948 175.605 176.600 -0.078 0.000 1.018 49 E CA -0.783 55.557 56.400 -0.099 0.000 0.816 49 E CB 1.675 31.239 29.700 -0.226 0.000 1.356 49 E HN 0.505 nan 8.360 nan 0.000 0.462 50 E N 0.461 120.541 120.200 -0.200 0.000 2.472 50 E HA 0.163 4.167 4.350 -0.578 0.000 0.196 50 E C 0.511 177.002 176.600 -0.182 0.000 1.033 50 E CA 0.194 56.398 56.400 -0.328 0.000 0.886 50 E CB 0.944 30.372 29.700 -0.453 0.000 0.944 50 E HN 0.512 nan 8.360 nan 0.000 0.492 51 G N 1.016 109.742 108.800 -0.122 0.000 2.531 51 G HA2 0.283 3.896 3.960 -0.578 0.000 0.313 51 G HA3 0.283 3.896 3.960 -0.578 0.000 0.313 51 G C -0.472 174.378 174.900 -0.084 0.000 1.238 51 G CA -0.524 44.520 45.100 -0.093 0.000 0.994 51 G HN -0.066 nan 8.290 nan 0.000 0.493 52 E N -0.337 119.811 120.200 -0.087 0.000 2.248 52 E HA 0.316 4.320 4.350 -0.578 0.000 0.272 52 E C -0.685 175.821 176.600 -0.157 0.000 1.008 52 E CA -0.183 56.152 56.400 -0.110 0.000 0.856 52 E CB 1.698 31.334 29.700 -0.106 0.000 1.120 52 E HN 0.434 nan 8.360 nan 0.000 0.397 53 E N 1.167 121.251 120.200 -0.193 0.000 2.176 53 E HA 0.332 4.335 4.350 -0.578 0.000 0.267 53 E C -1.230 175.182 176.600 -0.313 0.000 0.893 53 E CA -0.625 55.596 56.400 -0.299 0.000 0.761 53 E CB 2.195 31.672 29.700 -0.370 0.000 1.133 53 E HN 0.102 nan 8.360 nan 0.000 0.409 54 V N 4.318 124.020 119.914 -0.355 0.000 2.370 54 V HA 0.371 4.145 4.120 -0.578 0.000 0.283 54 V C -0.717 175.244 176.094 -0.221 0.000 1.023 54 V CA -0.543 61.639 62.300 -0.196 0.000 0.857 54 V CB 0.241 32.005 31.823 -0.097 0.000 0.985 54 V HN 0.535 nan 8.190 nan 0.000 0.443 55 F N 4.524 124.539 119.950 0.108 0.000 2.469 55 F HA 0.599 5.045 4.527 -0.135 0.000 0.332 55 F C -0.503 175.434 175.800 0.228 0.000 1.103 55 F CA -0.708 57.362 58.000 0.117 0.000 0.979 55 F CB 1.599 40.648 39.000 0.082 0.000 1.137 55 F HN 0.495 nan 8.300 nan 0.000 0.463 56 Y N 2.813 123.252 120.300 0.231 0.000 2.354 56 Y HA 0.365 4.553 4.550 -0.603 0.000 0.330 56 Y C -1.004 175.023 175.900 0.210 0.000 1.011 56 Y CA -1.004 57.236 58.100 0.234 0.000 1.099 56 Y CB 1.148 39.770 38.460 0.269 0.000 1.179 56 Y HN 0.446 nan 8.280 nan 0.000 0.442 57 Q N 5.959 125.458 119.800 -0.502 0.000 2.323 57 Q HA 0.129 4.122 4.340 -0.578 0.000 0.257 57 Q C 0.251 175.930 176.000 -0.535 0.000 1.022 57 Q CA -0.008 55.570 55.803 -0.375 0.000 0.919 57 Q CB 1.744 30.359 28.738 -0.204 0.000 1.220 57 Q HN 0.970 nan 8.270 nan 0.000 0.427 58 L N 2.624 123.770 121.223 -0.129 0.000 2.202 58 L HA 0.139 4.132 4.340 -0.578 0.000 0.205 58 L C 0.130 177.064 176.870 0.106 0.000 1.083 58 L CA 1.493 56.404 54.840 0.118 0.000 0.790 58 L CB 0.457 42.724 42.059 0.345 0.000 0.942 58 L HN 0.597 nan 8.230 nan 0.000 0.452 59 E N -1.178 119.069 120.200 0.079 0.000 2.317 59 E HA 0.469 4.472 4.350 -0.578 0.000 0.270 59 E C -0.391 176.246 176.600 0.061 0.000 0.899 59 E CA 0.110 56.562 56.400 0.086 0.000 0.814 59 E CB 0.971 30.742 29.700 0.118 0.000 1.296 59 E HN 0.276 nan 8.360 nan 0.000 0.404 60 G N 3.559 112.390 108.800 0.052 0.000 2.860 60 G HA2 -0.208 3.406 3.960 -0.578 0.000 0.553 60 G HA3 -0.208 3.406 3.960 -0.578 0.000 0.553 60 G C -0.632 174.292 174.900 0.040 0.000 1.439 60 G CA -0.402 44.733 45.100 0.059 0.000 0.879 60 G HN 0.541 nan 8.290 nan 0.000 0.545 61 D N -0.102 120.344 120.400 0.076 0.000 2.437 61 D HA 0.758 5.051 4.640 -0.578 0.000 0.259 61 D C 1.045 177.352 176.300 0.010 0.000 1.118 61 D CA 0.383 54.417 54.000 0.057 0.000 1.017 61 D CB 1.371 42.236 40.800 0.108 0.000 1.120 61 D HN 0.938 nan 8.370 nan 0.000 0.541 62 M N -0.962 118.585 119.600 -0.089 0.000 2.683 62 M HA 0.516 4.649 4.480 -0.578 0.000 0.274 62 M C -2.034 174.112 176.300 -0.257 0.000 1.272 62 M CA -1.004 54.123 55.300 -0.288 0.000 0.833 62 M CB 2.598 35.025 32.600 -0.287 0.000 1.708 62 M HN 0.165 nan 8.290 nan 0.000 0.463 63 L N 3.303 124.306 121.223 -0.367 0.000 2.376 63 L HA 0.594 4.587 4.340 -0.578 0.000 0.275 63 L C -2.150 174.546 176.870 -0.290 0.000 0.987 63 L CA -0.650 54.050 54.840 -0.232 0.000 0.828 63 L CB 1.927 43.937 42.059 -0.081 0.000 1.249 63 L HN 0.931 nan 8.230 nan 0.000 0.409 64 L N 6.238 127.268 121.223 -0.323 0.000 2.262 64 L HA 0.464 4.458 4.340 -0.578 0.000 0.288 64 L C 0.029 176.782 176.870 -0.195 0.000 1.035 64 L CA -0.117 54.518 54.840 -0.342 0.000 0.820 64 L CB 0.723 42.435 42.059 -0.577 0.000 1.204 64 L HN 0.564 nan 8.230 nan 0.000 0.424 65 R N 4.500 124.917 120.500 -0.139 0.000 2.265 65 R HA 0.571 4.564 4.340 -0.578 0.000 0.314 65 R C -0.606 175.750 176.300 0.092 0.000 1.053 65 R CA -0.524 55.569 56.100 -0.011 0.000 0.931 65 R CB 1.088 31.399 30.300 0.017 0.000 1.024 65 R HN 0.564 nan 8.270 nan 0.000 0.457 66 V N 0.841 120.845 119.914 0.150 0.000 2.919 66 V HA 0.555 4.328 4.120 -0.578 0.000 0.316 66 V C -0.314 175.852 176.094 0.121 0.000 1.077 66 V CA -1.182 61.233 62.300 0.193 0.000 0.977 66 V CB 1.916 33.818 31.823 0.132 0.000 1.039 66 V HN 0.605 nan 8.190 nan 0.000 0.441 67 L N 2.742 123.990 121.223 0.041 0.000 2.264 67 L HA 0.573 4.567 4.340 -0.578 0.000 0.287 67 L C 0.040 176.883 176.870 -0.046 0.000 1.039 67 L CA 0.015 54.770 54.840 -0.142 0.000 0.829 67 L CB 1.115 42.997 42.059 -0.295 0.000 1.211 67 L HN 0.920 nan 8.230 nan 0.000 0.427 68 E N 5.461 125.639 120.200 -0.035 0.000 2.145 68 E HA 0.302 4.305 4.350 -0.578 0.000 0.262 68 E C -0.435 176.156 176.600 -0.016 0.000 0.883 68 E CA -0.705 55.697 56.400 0.003 0.000 0.748 68 E CB 0.684 30.403 29.700 0.032 0.000 1.140 68 E HN 0.466 nan 8.360 nan 0.000 0.417 69 R N 3.197 123.689 120.500 -0.012 0.000 3.251 69 R HA -0.251 3.742 4.340 -0.578 0.000 0.249 69 R C 0.877 177.151 176.300 -0.043 0.000 0.949 69 R CA 0.618 56.707 56.100 -0.019 0.000 0.645 69 R CB -2.068 28.227 30.300 -0.007 0.000 1.065 69 R HN 1.047 nan 8.270 nan 0.000 0.452 70 G N -0.696 108.057 108.800 -0.079 0.000 2.189 70 G HA2 -0.399 3.215 3.960 -0.578 0.000 0.267 70 G HA3 -0.399 3.215 3.960 -0.578 0.000 0.267 70 G C 0.122 174.933 174.900 -0.148 0.000 0.975 70 G CA 0.938 45.966 45.100 -0.120 0.000 0.644 70 G HN 0.404 nan 8.290 nan 0.000 0.537 71 K N 0.915 121.247 120.400 -0.114 0.000 2.235 71 K HA 0.333 4.306 4.320 -0.578 0.000 0.266 71 K C 0.098 176.637 176.600 -0.102 0.000 0.980 71 K CA -0.859 55.380 56.287 -0.079 0.000 0.849 71 K CB 0.655 33.147 32.500 -0.014 0.000 1.098 71 K HN 0.351 nan 8.250 nan 0.000 0.445 72 H N 2.685 121.716 119.070 -0.064 0.000 3.001 72 H HA 0.025 4.234 4.556 -0.578 0.000 0.334 72 H C 0.104 175.436 175.328 0.006 0.000 1.034 72 H CA 0.973 57.002 56.048 -0.032 0.000 1.420 72 H CB 0.749 30.494 29.762 -0.029 0.000 1.405 72 H HN 0.392 nan 8.280 nan 0.000 0.593 73 R N 2.148 122.736 120.500 0.147 0.000 2.626 73 R HA 0.172 4.166 4.340 -0.578 0.000 0.274 73 R C -1.697 174.649 176.300 0.078 0.000 1.031 73 R CA -0.731 55.425 56.100 0.093 0.000 0.898 73 R CB 1.662 32.000 30.300 0.063 0.000 1.222 73 R HN 0.563 nan 8.270 nan 0.000 0.455 74 D N 3.005 123.433 120.400 0.046 0.000 2.217 74 D HA 0.318 4.611 4.640 -0.578 0.000 0.243 74 D C -0.877 175.406 176.300 -0.029 0.000 1.054 74 D CA -0.235 53.773 54.000 0.012 0.000 0.838 74 D CB 2.338 43.151 40.800 0.021 0.000 1.162 74 D HN 0.151 nan 8.370 nan 0.000 0.472 75 V N 2.871 122.728 119.914 -0.096 0.000 2.340 75 V HA 0.124 3.897 4.120 -0.578 0.000 0.277 75 V C 0.183 176.147 176.094 -0.217 0.000 1.017 75 V CA -0.853 61.346 62.300 -0.168 0.000 0.820 75 V CB 1.594 33.250 31.823 -0.279 0.000 1.028 75 V HN 0.284 nan 8.190 nan 0.000 0.436 76 V N 6.192 126.030 119.914 -0.126 0.000 2.521 76 V HA 0.326 4.099 4.120 -0.578 0.000 0.286 76 V C 0.140 176.143 176.094 -0.152 0.000 1.034 76 V CA 0.113 62.352 62.300 -0.103 0.000 1.045 76 V CB 0.911 32.718 31.823 -0.027 0.000 0.974 76 V HN 0.651 nan 8.190 nan 0.000 0.480 77 I N 6.212 126.670 120.570 -0.187 0.000 2.382 77 I HA 0.465 4.289 4.170 -0.578 0.000 0.285 77 I C 0.420 176.485 176.117 -0.088 0.000 1.007 77 I CA -0.484 60.715 61.300 -0.168 0.000 1.142 77 I CB 1.005 38.841 38.000 -0.274 0.000 1.289 77 I HN 0.641 nan 8.210 nan 0.000 0.453 78 R N 4.093 124.571 120.500 -0.038 0.000 2.549 78 R HA 0.360 4.353 4.340 -0.578 0.000 0.267 78 R C -0.127 176.155 176.300 -0.031 0.000 1.045 78 R CA -0.928 55.164 56.100 -0.013 0.000 1.115 78 R CB 0.601 30.910 30.300 0.014 0.000 1.121 78 R HN 0.521 nan 8.270 nan 0.000 0.543 79 Q N 0.424 120.212 119.800 -0.020 0.000 2.308 79 Q HA -0.030 3.964 4.340 -0.578 0.000 0.313 79 Q C 0.595 176.576 176.000 -0.032 0.000 1.075 79 Q CA 1.640 57.420 55.803 -0.039 0.000 0.995 79 Q CB 0.124 28.869 28.738 0.011 0.000 1.107 79 Q HN 0.880 nan 8.270 nan 0.000 0.380 80 G N 2.869 111.598 108.800 -0.118 0.000 2.199 80 G HA2 -0.259 3.354 3.960 -0.578 0.000 0.254 80 G HA3 -0.259 3.354 3.960 -0.578 0.000 0.254 80 G C -0.233 174.755 174.900 0.146 0.000 0.982 80 G CA 0.271 45.401 45.100 0.050 0.000 0.632 80 G HN 0.646 nan 8.290 nan 0.000 0.529 81 E N -0.275 119.940 120.200 0.026 0.000 2.283 81 E HA 0.723 4.727 4.350 -0.578 0.000 0.267 81 E C -0.342 176.403 176.600 0.241 0.000 1.045 81 E CA -0.561 55.923 56.400 0.140 0.000 0.884 81 E CB 2.232 31.985 29.700 0.089 0.000 1.106 81 E HN 0.362 nan 8.360 nan 0.000 0.408 82 I N 2.005 122.783 120.570 0.346 0.000 2.769 82 I HA 0.566 4.389 4.170 -0.578 0.000 0.298 82 I C -1.785 174.624 176.117 0.486 0.000 1.128 82 I CA -0.866 60.712 61.300 0.463 0.000 1.031 82 I CB 1.535 39.809 38.000 0.456 0.000 1.235 82 I HN 0.611 nan 8.210 nan 0.000 0.423 83 F N 7.240 127.359 119.950 0.283 0.000 2.650 83 F HA 0.532 4.689 4.527 -0.615 0.000 0.310 83 F C -2.426 173.360 175.800 -0.023 0.000 1.112 83 F CA -0.666 57.413 58.000 0.132 0.000 0.986 83 F CB 1.494 40.527 39.000 0.055 0.000 1.285 83 F HN 0.367 nan 8.300 nan 0.000 0.440 84 L N 6.830 127.382 121.223 -1.118 0.000 2.313 84 L HA 0.646 4.639 4.340 -0.578 0.000 0.283 84 L C -1.727 174.457 176.870 -1.143 0.000 1.013 84 L CA -1.104 53.062 54.840 -1.123 0.000 0.816 84 L CB 1.526 42.470 42.059 -1.858 0.000 1.236 84 L HN 0.772 nan 8.230 nan 0.000 0.419 85 L N 8.147 129.076 121.223 -0.490 0.000 2.272 85 L HA 0.658 4.651 4.340 -0.578 0.000 0.289 85 L C -2.317 174.455 176.870 -0.164 0.000 1.032 85 L CA -1.618 53.088 54.840 -0.222 0.000 0.810 85 L CB 1.139 43.273 42.059 0.125 0.000 1.205 85 L HN 0.397 nan 8.230 nan 0.000 0.422 86 P HA 0.292 nan 4.420 nan 0.000 0.276 86 P C -1.199 176.109 177.300 0.013 0.000 1.261 86 P CA -0.612 62.503 63.100 0.024 0.000 0.800 86 P CB 0.560 32.325 31.700 0.109 0.000 1.066 87 A N 0.382 123.208 122.820 0.010 0.000 2.462 87 A HA 0.461 4.434 4.320 -0.578 0.000 0.243 87 A C 1.326 178.938 177.584 0.045 0.000 1.076 87 A CA 0.574 52.606 52.037 -0.009 0.000 0.773 87 A CB -1.512 17.454 19.000 -0.057 0.000 1.010 87 A HN 0.887 nan 8.150 nan 0.000 0.493 88 G N 0.519 109.377 108.800 0.096 0.000 2.136 88 G HA2 -0.132 3.481 3.960 -0.578 0.000 0.242 88 G HA3 -0.132 3.481 3.960 -0.578 0.000 0.242 88 G C 0.060 175.091 174.900 0.218 0.000 0.989 88 G CA 0.150 45.405 45.100 0.258 0.000 0.682 88 G HN 1.385 nan 8.290 nan 0.000 0.522 89 V N 1.926 121.947 119.914 0.179 0.000 2.383 89 V HA 0.458 4.231 4.120 -0.578 0.000 0.275 89 V C -1.674 174.579 176.094 0.264 0.000 1.036 89 V CA -1.652 60.759 62.300 0.185 0.000 0.889 89 V CB 1.659 33.576 31.823 0.157 0.000 0.985 89 V HN 0.129 nan 8.190 nan 0.000 0.459 90 P HA 0.253 nan 4.420 nan 0.000 0.276 90 P C -0.904 176.624 177.300 0.380 0.000 1.230 90 P CA 0.201 63.434 63.100 0.221 0.000 0.776 90 P CB 0.318 32.101 31.700 0.139 0.000 0.888 91 H N -0.342 118.888 119.070 0.266 0.000 2.930 91 H HA 0.634 4.858 4.556 -0.554 0.000 0.371 91 H C -1.506 173.720 175.328 -0.170 0.000 1.169 91 H CA -1.061 55.048 56.048 0.103 0.000 1.157 91 H CB 1.528 31.351 29.762 0.102 0.000 1.789 91 H HN 0.239 nan 8.280 nan 0.000 0.547 92 S N 3.396 118.883 115.700 -0.354 0.000 2.652 92 S HA 0.299 4.422 4.470 -0.578 0.000 0.252 92 S C -3.028 171.397 174.600 -0.292 0.000 1.219 92 S CA -1.201 56.678 58.200 -0.536 0.000 1.151 92 S CB 0.764 63.267 63.200 -1.161 0.000 1.080 92 S HN 0.532 nan 8.310 nan 0.000 0.481 93 P HA 0.278 nan 4.420 nan 0.000 0.287 93 P C -1.167 176.009 177.300 -0.207 0.000 1.307 93 P CA -0.490 62.509 63.100 -0.170 0.000 0.777 93 P CB 0.823 32.495 31.700 -0.045 0.000 0.883 94 Q N 3.953 123.585 119.800 -0.280 0.000 2.303 94 Q HA 0.379 4.372 4.340 -0.578 0.000 0.257 94 Q C 0.089 175.722 176.000 -0.611 0.000 0.941 94 Q CA -0.171 55.418 55.803 -0.357 0.000 0.931 94 Q CB 1.786 30.334 28.738 -0.317 0.000 1.215 94 Q HN 0.448 nan 8.270 nan 0.000 0.437 95 R N 1.971 122.178 120.500 -0.489 0.000 2.562 95 R HA 0.580 4.574 4.340 -0.578 0.000 0.298 95 R C -0.550 175.536 176.300 -0.357 0.000 0.961 95 R CA -0.494 55.312 56.100 -0.490 0.000 0.881 95 R CB 1.124 31.280 30.300 -0.240 0.000 1.159 95 R HN 0.329 nan 8.270 nan 0.000 0.450 96 F N 0.711 120.647 119.950 -0.022 0.000 2.411 96 F HA 0.482 4.670 4.527 -0.566 0.000 0.324 96 F C 0.920 176.719 175.800 -0.001 0.000 1.086 96 F CA -1.526 56.467 58.000 -0.012 0.000 1.028 96 F CB 0.563 39.555 39.000 -0.013 0.000 1.284 96 F HN 0.519 nan 8.300 nan 0.000 0.501 97 A N 1.166 124.129 122.820 0.238 0.000 2.566 97 A HA 0.079 4.052 4.320 -0.578 0.000 0.245 97 A C 0.774 178.426 177.584 0.114 0.000 1.056 97 A CA 0.683 52.797 52.037 0.128 0.000 0.757 97 A CB -0.953 18.097 19.000 0.084 0.000 0.979 97 A HN 0.973 nan 8.150 nan 0.000 0.508 98 N N -0.143 118.613 118.700 0.094 0.000 2.816 98 N HA -0.152 4.241 4.740 -0.578 0.000 0.247 98 N C -0.181 175.386 175.510 0.094 0.000 1.100 98 N CA 0.772 53.874 53.050 0.087 0.000 0.687 98 N CB -0.908 37.622 38.487 0.071 0.000 1.003 98 N HN 1.183 nan 8.380 nan 0.000 0.554 99 T N -2.700 111.910 114.554 0.094 0.000 2.893 99 T HA 0.733 4.736 4.350 -0.578 0.000 0.291 99 T C -0.243 174.508 174.700 0.086 0.000 1.028 99 T CA -0.684 61.465 62.100 0.080 0.000 0.995 99 T CB 2.776 71.675 68.868 0.052 0.000 1.051 99 T HN -0.040 nan 8.240 nan 0.000 0.470 100 V N 0.933 120.911 119.914 0.107 0.000 2.760 100 V HA 0.891 4.664 4.120 -0.578 0.000 0.309 100 V C 0.434 176.618 176.094 0.150 0.000 1.077 100 V CA -0.666 61.728 62.300 0.157 0.000 0.910 100 V CB 1.827 33.806 31.823 0.260 0.000 1.008 100 V HN 1.379 nan 8.190 nan 0.000 0.424 101 G N 2.424 111.308 108.800 0.140 0.000 2.563 101 G HA2 0.688 4.302 3.960 -0.578 0.000 0.302 101 G HA3 0.688 4.302 3.960 -0.578 0.000 0.302 101 G C -1.890 173.074 174.900 0.106 0.000 1.301 101 G CA -0.770 44.396 45.100 0.110 0.000 0.965 101 G HN 0.650 nan 8.290 nan 0.000 0.480 102 L N 1.681 122.929 121.223 0.041 0.000 2.307 102 L HA 0.795 4.789 4.340 -0.578 0.000 0.284 102 L C -0.775 175.933 176.870 -0.269 0.000 1.023 102 L CA -0.744 53.928 54.840 -0.279 0.000 0.810 102 L CB 1.767 43.766 42.059 -0.100 0.000 1.231 102 L HN 0.278 nan 8.230 nan 0.000 0.423 103 V N 6.690 126.326 119.914 -0.462 0.000 2.588 103 V HA 0.514 4.288 4.120 -0.578 0.000 0.304 103 V C -0.372 175.425 176.094 -0.494 0.000 1.042 103 V CA -0.571 61.434 62.300 -0.492 0.000 0.877 103 V CB 1.752 33.282 31.823 -0.488 0.000 0.996 103 V HN 0.775 nan 8.190 nan 0.000 0.425 104 I N 3.866 124.171 120.570 -0.441 0.000 2.530 104 I HA 0.711 4.534 4.170 -0.578 0.000 0.297 104 I C -0.547 175.388 176.117 -0.303 0.000 1.011 104 I CA -0.099 60.977 61.300 -0.374 0.000 1.107 104 I CB 1.945 39.749 38.000 -0.328 0.000 1.285 104 I HN 0.866 nan 8.210 nan 0.000 0.436 105 E N 5.866 125.919 120.200 -0.245 0.000 2.435 105 E HA 0.494 4.498 4.350 -0.578 0.000 0.272 105 E C -1.565 174.949 176.600 -0.143 0.000 1.031 105 E CA -1.076 55.217 56.400 -0.178 0.000 0.872 105 E CB 2.075 31.686 29.700 -0.148 0.000 1.588 105 E HN 0.615 nan 8.360 nan 0.000 0.460 106 R N -0.041 120.395 120.500 -0.106 0.000 2.867 106 R HA 0.530 4.524 4.340 -0.578 0.000 0.268 106 R C -0.468 175.789 176.300 -0.071 0.000 1.014 106 R CA -1.067 54.982 56.100 -0.085 0.000 0.946 106 R CB 1.613 31.872 30.300 -0.068 0.000 1.208 106 R HN 0.426 nan 8.270 nan 0.000 0.477 107 R N 1.556 122.023 120.500 -0.054 0.000 2.583 107 R HA 0.023 4.016 4.340 -0.578 0.000 0.274 107 R C -0.646 175.636 176.300 -0.029 0.000 0.998 107 R CA -0.033 56.044 56.100 -0.038 0.000 1.081 107 R CB 0.587 30.881 30.300 -0.010 0.000 0.940 107 R HN 0.559 nan 8.270 nan 0.000 0.413 108 R N 4.945 125.418 120.500 -0.044 0.000 2.357 108 R HA 0.210 4.204 4.340 -0.578 0.000 0.296 108 R C 0.140 176.513 176.300 0.121 0.000 1.052 108 R CA -0.611 55.479 56.100 -0.016 0.000 0.988 108 R CB 0.313 30.539 30.300 -0.122 0.000 1.025 108 R HN 0.548 nan 8.270 nan 0.000 0.469 109 L N 2.626 123.907 121.223 0.096 0.000 2.499 109 L HA -0.009 3.984 4.340 -0.578 0.000 0.281 109 L C 1.920 178.907 176.870 0.196 0.000 1.234 109 L CA 0.123 55.029 54.840 0.111 0.000 0.839 109 L CB 0.249 42.334 42.059 0.042 0.000 1.104 109 L HN 0.483 nan 8.230 nan 0.000 0.500 110 K N 0.486 120.938 120.400 0.086 0.000 2.173 110 K HA -0.189 3.784 4.320 -0.578 0.000 0.207 110 K C 1.568 178.152 176.600 -0.027 0.000 1.046 110 K CA 2.089 58.351 56.287 -0.042 0.000 0.929 110 K CB -0.229 32.228 32.500 -0.071 0.000 0.720 110 K HN 0.876 nan 8.250 nan 0.000 0.453 111 T N -2.415 112.160 114.554 0.035 0.000 3.069 111 T HA 0.123 4.126 4.350 -0.578 0.000 0.252 111 T C 0.391 175.137 174.700 0.077 0.000 1.053 111 T CA -0.303 61.820 62.100 0.038 0.000 0.964 111 T CB 0.229 69.103 68.868 0.011 0.000 1.005 111 T HN 0.063 nan 8.240 nan 0.000 0.532 112 E N 0.995 121.261 120.200 0.110 0.000 2.366 112 E HA 0.488 4.491 4.350 -0.578 0.000 0.266 112 E C -0.928 175.759 176.600 0.146 0.000 1.051 112 E CA -0.315 56.126 56.400 0.068 0.000 0.884 112 E CB 1.033 30.734 29.700 0.001 0.000 1.006 112 E HN 0.301 nan 8.360 nan 0.000 0.417 113 L N 2.922 124.229 121.223 0.140 0.000 2.381 113 L HA 0.328 4.322 4.340 -0.578 0.000 0.274 113 L C -0.974 176.042 176.870 0.243 0.000 0.988 113 L CA -0.800 54.182 54.840 0.236 0.000 0.824 113 L CB 1.757 44.026 42.059 0.351 0.000 1.263 113 L HN 0.516 nan 8.230 nan 0.000 0.410 114 D N 1.723 122.069 120.400 -0.091 0.000 2.229 114 D HA 0.670 4.963 4.640 -0.578 0.000 0.249 114 D C 0.009 175.974 176.300 -0.558 0.000 1.027 114 D CA 0.129 53.927 54.000 -0.338 0.000 0.923 114 D CB 2.154 42.563 40.800 -0.650 0.000 1.174 114 D HN 0.609 nan 8.370 nan 0.000 0.443 115 G N 0.145 108.513 108.800 -0.719 0.000 2.660 115 G HA2 0.590 4.204 3.960 -0.578 0.000 0.294 115 G HA3 0.590 4.204 3.960 -0.578 0.000 0.294 115 G C -1.811 172.659 174.900 -0.717 0.000 1.369 115 G CA -0.455 43.822 45.100 -1.372 0.000 0.912 115 G HN 0.285 nan 8.290 nan 0.000 0.479 116 L N 0.502 121.390 121.223 -0.558 0.000 2.362 116 L HA 0.686 4.679 4.340 -0.578 0.000 0.275 116 L C 0.050 176.700 176.870 -0.367 0.000 0.998 116 L CA -0.559 54.094 54.840 -0.311 0.000 0.820 116 L CB 2.007 44.013 42.059 -0.089 0.000 1.270 116 L HN 0.551 nan 8.230 nan 0.000 0.415 117 R N 3.138 123.402 120.500 -0.393 0.000 2.628 117 R HA 0.520 4.514 4.340 -0.578 0.000 0.288 117 R C -1.661 174.291 176.300 -0.580 0.000 0.980 117 R CA -0.810 55.043 56.100 -0.411 0.000 0.891 117 R CB 2.115 32.098 30.300 -0.528 0.000 1.188 117 R HN 0.403 nan 8.270 nan 0.000 0.450 118 Y N 1.622 121.700 120.300 -0.371 0.000 2.341 118 Y HA 0.346 4.553 4.550 -0.572 0.000 0.337 118 Y C -0.208 175.491 175.900 -0.335 0.000 1.014 118 Y CA -0.696 57.187 58.100 -0.361 0.000 1.111 118 Y CB 1.083 39.117 38.460 -0.711 0.000 1.194 118 Y HN 0.416 nan 8.280 nan 0.000 0.462 119 Y N 0.646 121.043 120.300 0.161 0.000 2.432 119 Y HA 0.471 4.672 4.550 -0.581 0.000 0.322 119 Y C -0.073 175.933 175.900 0.177 0.000 1.246 119 Y CA -1.183 56.995 58.100 0.130 0.000 1.268 119 Y CB 0.849 39.344 38.460 0.058 0.000 1.276 119 Y HN 0.203 nan 8.280 nan 0.000 0.499 120 V N 2.681 122.784 119.914 0.315 0.000 2.432 120 V HA 0.409 4.183 4.120 -0.578 0.000 0.271 120 V C 0.793 177.006 176.094 0.199 0.000 1.046 120 V CA 0.165 62.600 62.300 0.226 0.000 0.945 120 V CB 0.048 31.973 31.823 0.170 0.000 0.992 120 V HN 1.076 nan 8.190 nan 0.000 0.471 121 G N 5.294 114.199 108.800 0.175 0.000 2.581 121 G HA2 -0.274 3.339 3.960 -0.578 0.000 0.291 121 G HA3 -0.274 3.339 3.960 -0.578 0.000 0.291 121 G C 0.225 175.186 174.900 0.101 0.000 1.277 121 G CA 0.450 45.623 45.100 0.123 0.000 0.959 121 G HN 0.686 nan 8.290 nan 0.000 0.554 122 D N 1.212 121.616 120.400 0.007 0.000 2.460 122 D HA 0.328 4.622 4.640 -0.578 0.000 0.229 122 D C 1.489 177.709 176.300 -0.133 0.000 1.170 122 D CA 0.944 54.843 54.000 -0.167 0.000 0.827 122 D CB -0.111 40.540 40.800 -0.249 0.000 0.973 122 D HN 0.707 nan 8.370 nan 0.000 0.496 123 T N -3.185 111.401 114.554 0.053 0.000 2.849 123 T HA 0.168 4.171 4.350 -0.578 0.000 0.276 123 T C 1.149 175.929 174.700 0.133 0.000 0.971 123 T CA -0.256 61.904 62.100 0.099 0.000 0.949 123 T CB 1.727 70.650 68.868 0.091 0.000 1.093 123 T HN -0.205 nan 8.240 nan 0.000 0.545 124 T N 0.518 115.101 114.554 0.048 0.000 3.105 124 T HA 0.204 4.208 4.350 -0.578 0.000 0.253 124 T C -0.506 174.274 174.700 0.133 0.000 1.047 124 T CA -0.357 61.684 62.100 -0.097 0.000 0.944 124 T CB -0.548 68.257 68.868 -0.106 0.000 1.016 124 T HN 0.540 nan 8.240 nan 0.000 0.544 125 D N 1.961 122.495 120.400 0.222 0.000 2.317 125 D HA 0.218 4.511 4.640 -0.578 0.000 0.252 125 D C 0.045 176.532 176.300 0.312 0.000 1.174 125 D CA -0.130 54.010 54.000 0.233 0.000 0.866 125 D CB 1.578 42.468 40.800 0.151 0.000 1.127 125 D HN 0.063 nan 8.370 nan 0.000 0.467 126 V N 3.132 123.160 119.914 0.190 0.000 2.585 126 V HA -0.055 3.718 4.120 -0.578 0.000 0.296 126 V C 1.301 177.431 176.094 0.060 0.000 1.035 126 V CA -0.200 62.092 62.300 -0.013 0.000 1.084 126 V CB 1.159 32.950 31.823 -0.054 0.000 0.953 126 V HN 0.431 nan 8.190 nan 0.000 0.483 127 L N 5.202 126.472 121.223 0.078 0.000 2.425 127 L HA 0.540 4.533 4.340 -0.578 0.000 0.215 127 L C 0.028 177.080 176.870 0.304 0.000 1.065 127 L CA 1.037 55.998 54.840 0.201 0.000 0.842 127 L CB 0.212 42.436 42.059 0.274 0.000 1.033 127 L HN 0.618 nan 8.230 nan 0.000 0.474 128 F N 0.428 120.417 119.950 0.066 0.000 2.669 128 F HA 0.447 4.626 4.527 -0.580 0.000 0.315 128 F C -1.477 174.352 175.800 0.048 0.000 1.109 128 F CA -0.533 57.533 58.000 0.110 0.000 1.028 128 F CB 0.920 40.063 39.000 0.239 0.000 1.287 128 F HN 0.192 nan 8.300 nan 0.000 0.452 129 E N 3.801 123.777 120.200 -0.372 0.000 2.413 129 E HA 0.632 4.636 4.350 -0.578 0.000 0.277 129 E C -2.147 174.284 176.600 -0.281 0.000 0.958 129 E CA -1.275 55.008 56.400 -0.194 0.000 0.779 129 E CB 2.832 32.533 29.700 0.001 0.000 1.278 129 E HN 0.409 nan 8.360 nan 0.000 0.456 130 K N 1.511 121.808 120.400 -0.171 0.000 2.525 130 K HA 0.504 4.477 4.320 -0.578 0.000 0.254 130 K C -2.480 174.097 176.600 -0.037 0.000 0.934 130 K CA -0.395 55.895 56.287 0.006 0.000 0.802 130 K CB 1.327 33.881 32.500 0.090 0.000 1.295 130 K HN 0.599 nan 8.250 nan 0.000 0.433 131 W N 5.388 126.814 121.300 0.209 0.000 2.785 131 W HA 0.635 4.950 4.660 -0.574 0.000 0.333 131 W C -0.857 175.826 176.519 0.274 0.000 1.062 131 W CA -0.365 57.077 57.345 0.161 0.000 1.233 131 W CB 1.385 30.857 29.460 0.019 0.000 1.413 131 W HN 0.446 nan 8.180 nan 0.000 0.489 132 F N 0.790 120.907 119.950 0.278 0.000 2.693 132 F HA 0.551 4.728 4.527 -0.583 0.000 0.309 132 F C -1.281 174.655 175.800 0.226 0.000 1.129 132 F CA -1.983 56.141 58.000 0.207 0.000 0.948 132 F CB 0.747 39.820 39.000 0.123 0.000 1.315 132 F HN 0.335 nan 8.300 nan 0.000 0.447 136 D N 0.737 121.140 120.400 0.004 0.000 2.375 136 D HA 0.207 4.500 4.640 -0.578 0.000 0.259 136 D C 0.368 176.664 176.300 -0.006 0.000 1.235 136 D CA -0.229 53.773 54.000 0.005 0.000 0.924 136 D CB 1.148 41.960 40.800 0.019 0.000 1.143 136 D HN -0.019 nan 8.370 nan 0.000 0.529 137 L N 2.548 123.757 121.223 -0.022 0.000 2.263 137 L HA 0.070 4.063 4.340 -0.578 0.000 0.216 137 L C 2.435 179.287 176.870 -0.030 0.000 1.111 137 L CA 1.866 56.685 54.840 -0.035 0.000 0.773 137 L CB -0.269 41.756 42.059 -0.057 0.000 0.906 137 L HN 0.608 nan 8.230 nan 0.000 0.439 138 G N -3.069 105.724 108.800 -0.011 0.000 2.848 138 G HA2 -0.025 3.589 3.960 -0.578 0.000 0.208 138 G HA3 -0.025 3.589 3.960 -0.578 0.000 0.208 138 G C 1.273 176.174 174.900 0.002 0.000 1.152 138 G CA 1.035 46.138 45.100 0.005 0.000 0.789 138 G HN 0.364 nan 8.290 nan 0.000 0.531 139 T N -1.676 112.871 114.554 -0.012 0.000 3.270 139 T HA 0.097 4.100 4.350 -0.578 0.000 0.279 139 T C 1.811 176.489 174.700 -0.036 0.000 0.857 139 T CA -0.173 61.919 62.100 -0.014 0.000 0.849 139 T CB 0.211 69.079 68.868 -0.000 0.000 1.241 139 T HN 0.243 nan 8.240 nan 0.000 0.663 140 Q N 0.367 120.134 119.800 -0.055 0.000 2.396 140 Q HA 0.344 4.338 4.340 -0.578 0.000 0.220 140 Q C 1.917 177.801 176.000 -0.193 0.000 0.900 140 Q CA 0.324 56.059 55.803 -0.113 0.000 0.925 140 Q CB 0.374 29.055 28.738 -0.095 0.000 1.065 140 Q HN 0.405 nan 8.270 nan 0.000 0.535 141 L N 0.547 121.683 121.223 -0.145 0.000 2.083 141 L HA -0.176 3.817 4.340 -0.578 0.000 0.209 141 L C 2.497 179.302 176.870 -0.108 0.000 1.083 141 L CA 1.010 55.757 54.840 -0.155 0.000 0.752 141 L CB -0.702 41.283 42.059 -0.124 0.000 0.899 141 L HN 0.202 nan 8.230 nan 0.000 0.433 142 A N 0.935 123.714 122.820 -0.067 0.000 1.842 142 A HA -0.173 3.801 4.320 -0.578 0.000 0.217 142 A C 0.107 177.676 177.584 -0.025 0.000 1.206 142 A CA 1.990 54.011 52.037 -0.026 0.000 0.630 142 A CB -1.999 16.993 19.000 -0.014 0.000 0.839 142 A HN 0.254 nan 8.150 nan 0.000 0.447 143 P HA -0.187 nan 4.420 nan 0.000 0.216 143 P C 1.333 178.608 177.300 -0.043 0.000 1.154 143 P CA 1.282 64.359 63.100 -0.039 0.000 0.865 143 P CB -0.179 31.487 31.700 -0.056 0.000 0.789 144 I N -1.399 119.114 120.570 -0.095 0.000 2.226 144 I HA -0.200 3.623 4.170 -0.578 0.000 0.245 144 I C 2.362 178.482 176.117 0.005 0.000 1.100 144 I CA 1.496 62.760 61.300 -0.061 0.000 1.374 144 I CB -1.360 36.542 38.000 -0.162 0.000 1.057 144 I HN 0.005 nan 8.210 nan 0.000 0.413 145 I N 0.587 121.156 120.570 -0.002 0.000 2.202 145 I HA -0.319 3.504 4.170 -0.578 0.000 0.242 145 I C 2.696 178.801 176.117 -0.019 0.000 1.091 145 I CA 1.250 62.554 61.300 0.006 0.000 1.368 145 I CB -0.468 37.594 38.000 0.104 0.000 1.058 145 I HN 0.249 nan 8.210 nan 0.000 0.410 146 Q N 1.800 121.644 119.800 0.074 0.000 2.133 146 Q HA -0.309 3.685 4.340 -0.578 0.000 0.208 146 Q C 1.878 177.876 176.000 -0.003 0.000 0.991 146 Q CA 2.280 58.134 55.803 0.084 0.000 0.867 146 Q CB -0.460 28.310 28.738 0.053 0.000 0.911 146 Q HN 0.509 nan 8.270 nan 0.000 0.417 147 E N -1.328 118.859 120.200 -0.022 0.000 2.110 147 E HA -0.176 3.827 4.350 -0.578 0.000 0.193 147 E C 1.599 178.093 176.600 -0.177 0.000 0.988 147 E CA 1.113 57.505 56.400 -0.014 0.000 0.804 147 E CB -0.316 29.444 29.700 0.100 0.000 0.745 147 E HN 0.535 nan 8.360 nan 0.000 0.458 148 F N -0.107 119.466 119.950 -0.629 0.000 2.146 148 F HA -0.128 4.055 4.527 -0.574 0.000 0.298 148 F C 1.486 176.762 175.800 -0.874 0.000 1.096 148 F CA 1.177 58.451 58.000 -1.209 0.000 1.275 148 F CB -0.194 37.683 39.000 -1.872 0.000 1.008 148 F HN -0.001 nan 8.300 nan 0.000 0.480 149 F N 0.420 120.014 119.950 -0.594 0.000 2.407 149 F HA 0.004 4.183 4.527 -0.580 0.000 0.299 149 F C 2.277 177.891 175.800 -0.309 0.000 1.097 149 F CA 0.924 58.537 58.000 -0.645 0.000 1.422 149 F CB -1.129 37.611 39.000 -0.434 0.000 1.067 149 F HN 0.094 nan 8.300 nan 0.000 0.539 150 S N -0.730 114.923 115.700 -0.080 0.000 2.519 150 S HA 0.365 4.489 4.470 -0.578 0.000 0.245 150 S C 0.174 174.736 174.600 -0.063 0.000 1.152 150 S CA -0.166 58.014 58.200 -0.033 0.000 1.175 150 S CB -0.722 62.473 63.200 -0.007 0.000 0.829 150 S HN 0.143 nan 8.310 nan 0.000 0.472 151 S N -0.535 115.090 115.700 -0.126 0.000 2.632 151 S HA 0.495 4.619 4.470 -0.578 0.000 0.289 151 S C 0.494 175.046 174.600 -0.079 0.000 1.115 151 S CA -0.740 57.401 58.200 -0.099 0.000 0.889 151 S CB 1.629 64.741 63.200 -0.146 0.000 1.116 151 S HN 0.277 nan 8.310 nan 0.000 0.486 152 E N 0.379 120.565 120.200 -0.023 0.000 2.106 152 E HA -0.189 3.815 4.350 -0.578 0.000 0.192 152 E C 1.611 178.191 176.600 -0.034 0.000 0.984 152 E CA 1.308 57.695 56.400 -0.022 0.000 0.806 152 E CB -0.160 29.547 29.700 0.010 0.000 0.750 152 E HN 0.728 nan 8.360 nan 0.000 0.458 153 Q N -0.714 119.089 119.800 0.005 0.000 2.135 153 Q HA -0.197 3.797 4.340 -0.578 0.000 0.204 153 Q C 1.711 177.670 176.000 -0.067 0.000 0.981 153 Q CA 1.668 57.494 55.803 0.039 0.000 0.856 153 Q CB -0.343 28.520 28.738 0.209 0.000 0.902 153 Q HN 0.409 nan 8.270 nan 0.000 0.425 154 Y N 0.528 120.574 120.300 -0.424 0.000 2.243 154 Y HA -0.063 4.142 4.550 -0.575 0.000 0.293 154 Y C 2.237 177.985 175.900 -0.254 0.000 1.124 154 Y CA 1.355 59.115 58.100 -0.566 0.000 1.159 154 Y CB -0.036 37.765 38.460 -1.098 0.000 1.008 154 Y HN -0.056 nan 8.280 nan 0.000 0.527 155 R N -0.461 119.836 120.500 -0.338 0.000 2.120 155 R HA -0.135 3.859 4.340 -0.578 0.000 0.234 155 R C 1.982 178.130 176.300 -0.253 0.000 1.123 155 R CA 2.123 58.035 56.100 -0.313 0.000 0.975 155 R CB -0.281 29.929 30.300 -0.150 0.000 0.866 155 R HN 0.543 nan 8.270 nan 0.000 0.446 156 T N -5.297 109.156 114.554 -0.169 0.000 3.056 156 T HA 0.246 4.250 4.350 -0.578 0.000 0.243 156 T C 1.335 175.993 174.700 -0.070 0.000 0.995 156 T CA 0.667 62.707 62.100 -0.100 0.000 1.091 156 T CB 0.690 69.528 68.868 -0.049 0.000 0.990 156 T HN 0.352 nan 8.240 nan 0.000 0.464 157 G N 1.666 110.441 108.800 -0.041 0.000 2.157 157 G HA2 -0.155 3.458 3.960 -0.578 0.000 0.239 157 G HA3 -0.155 3.458 3.960 -0.578 0.000 0.239 157 G C -0.104 174.831 174.900 0.059 0.000 0.982 157 G CA -0.016 45.100 45.100 0.028 0.000 0.650 157 G HN 0.640 nan 8.290 nan 0.000 0.527 158 K N 1.219 121.647 120.400 0.047 0.000 2.211 158 K HA 0.490 4.464 4.320 -0.578 0.000 0.275 158 K C -2.535 174.114 176.600 0.082 0.000 1.024 158 K CA -1.906 54.415 56.287 0.057 0.000 0.887 158 K CB 1.831 34.352 32.500 0.037 0.000 1.084 158 K HN 0.096 nan 8.250 nan 0.000 0.463 159 P HA 0.065 nan 4.420 nan 0.000 0.271 159 P C -0.380 176.965 177.300 0.075 0.000 1.216 159 P CA -0.370 62.792 63.100 0.103 0.000 0.776 159 P CB 0.427 32.183 31.700 0.093 0.000 0.881 160 N N 3.560 122.305 118.700 0.075 0.000 2.500 160 N HA 0.185 4.579 4.740 -0.578 0.000 0.236 160 N C -1.849 173.681 175.510 0.033 0.000 1.022 160 N CA -2.477 50.603 53.050 0.050 0.000 0.935 160 N CB 0.371 38.888 38.487 0.051 0.000 1.147 160 N HN 0.091 nan 8.380 nan 0.000 0.512 161 P HA -0.082 nan 4.420 nan 0.000 0.218 161 P C 0.428 177.733 177.300 0.009 0.000 1.148 161 P CA 0.956 64.068 63.100 0.019 0.000 0.822 161 P CB 0.390 32.100 31.700 0.017 0.000 0.784 162 D N -0.644 119.761 120.400 0.008 0.000 2.265 162 D HA -0.156 4.138 4.640 -0.578 0.000 0.208 162 D C 1.417 177.713 176.300 -0.006 0.000 0.977 162 D CA 1.113 55.113 54.000 0.001 0.000 0.871 162 D CB -0.286 40.517 40.800 0.005 0.000 0.925 162 D HN 0.401 nan 8.370 nan 0.000 0.485 163 Q N -0.512 119.283 119.800 -0.009 0.000 2.194 163 Q HA 0.250 4.243 4.340 -0.578 0.000 0.214 163 Q C 0.279 176.254 176.000 -0.042 0.000 0.838 163 Q CA -0.153 55.631 55.803 -0.031 0.000 0.972 163 Q CB 1.184 29.894 28.738 -0.046 0.000 1.131 163 Q HN 0.199 nan 8.270 nan 0.000 0.498 164 L N 0.883 122.094 121.223 -0.020 0.000 2.416 164 L HA 0.431 4.425 4.340 -0.578 0.000 0.262 164 L C 0.023 176.878 176.870 -0.024 0.000 1.093 164 L CA -0.754 54.078 54.840 -0.013 0.000 0.801 164 L CB 0.757 42.817 42.059 0.002 0.000 1.191 164 L HN 0.068 nan 8.230 nan 0.000 0.459 165 L N 0.761 121.965 121.223 -0.033 0.000 2.375 165 L HA 0.328 4.321 4.340 -0.578 0.000 0.268 165 L C 0.967 177.794 176.870 -0.073 0.000 1.058 165 L CA -0.650 54.141 54.840 -0.081 0.000 0.803 165 L CB 1.292 43.249 42.059 -0.170 0.000 1.212 165 L HN 0.611 nan 8.230 nan 0.000 0.451 166 K N 0.311 120.662 120.400 -0.082 0.000 2.167 166 K HA -0.052 3.922 4.320 -0.578 0.000 0.203 166 K C -0.172 176.381 176.600 -0.079 0.000 1.052 166 K CA 0.892 57.141 56.287 -0.065 0.000 0.956 166 K CB 0.285 32.750 32.500 -0.058 0.000 0.735 166 K HN 0.666 nan 8.250 nan 0.000 0.451 167 E N -0.136 119.990 120.200 -0.123 0.000 2.392 167 E HA 0.300 4.304 4.350 -0.578 0.000 0.279 167 E C -2.964 173.481 176.600 -0.259 0.000 0.964 167 E CA -2.315 53.997 56.400 -0.148 0.000 0.777 167 E CB 1.502 31.125 29.700 -0.129 0.000 1.249 167 E HN -0.255 nan 8.360 nan 0.000 0.449 168 P HA 0.174 nan 4.420 nan 0.000 0.272 168 P C -2.104 174.828 177.300 -0.614 0.000 1.223 168 P CA -1.512 61.234 63.100 -0.589 0.000 0.784 168 P CB 0.288 31.700 31.700 -0.480 0.000 0.923 169 P HA -0.025 nan 4.420 nan 0.000 0.225 169 P C -0.203 176.977 177.300 -0.199 0.000 1.148 169 P CA 1.296 64.102 63.100 -0.490 0.000 0.779 169 P CB -0.190 31.195 31.700 -0.524 0.000 0.780 170 F N -3.883 115.946 119.950 -0.201 0.000 2.645 170 F HA 0.695 4.875 4.527 -0.579 0.000 0.310 170 F C -3.151 172.611 175.800 -0.064 0.000 1.102 170 F CA -3.609 54.334 58.000 -0.096 0.000 0.952 170 F CB -0.115 38.854 39.000 -0.051 0.000 1.326 170 F HN -0.407 nan 8.300 nan 0.000 0.456 171 P HA 0.264 nan 4.420 nan 0.000 0.276 171 P C -0.473 176.937 177.300 0.183 0.000 1.235 171 P CA -0.156 62.999 63.100 0.090 0.000 0.772 171 P CB 1.198 32.943 31.700 0.076 0.000 0.871 172 L N 1.516 122.786 121.223 0.078 0.000 2.506 172 L HA 0.048 4.041 4.340 -0.578 0.000 0.281 172 L C 1.430 178.371 176.870 0.118 0.000 1.228 172 L CA 0.073 54.989 54.840 0.126 0.000 0.850 172 L CB -0.097 41.998 42.059 0.059 0.000 1.110 172 L HN 0.482 nan 8.230 nan 0.000 0.496 173 S N 0.524 116.303 115.700 0.131 0.000 2.568 173 S HA 0.067 4.191 4.470 -0.578 0.000 0.282 173 S C 0.857 175.489 174.600 0.052 0.000 1.338 173 S CA 0.006 58.256 58.200 0.083 0.000 1.045 173 S CB 0.643 63.892 63.200 0.081 0.000 0.873 173 S HN 0.793 nan 8.310 nan 0.000 0.516 174 T N 1.754 116.328 114.554 0.033 0.000 3.132 174 T HA 0.267 4.271 4.350 -0.578 0.000 0.274 174 T C 0.410 175.120 174.700 0.016 0.000 1.011 174 T CA -0.694 61.418 62.100 0.021 0.000 0.899 174 T CB -0.163 68.713 68.868 0.013 0.000 1.089 174 T HN 0.771 nan 8.240 nan 0.000 0.543 175 R N 1.398 121.909 120.500 0.017 0.000 2.637 175 R HA 0.639 4.633 4.340 -0.578 0.000 0.269 175 R C -0.169 176.148 176.300 0.028 0.000 1.089 175 R CA -0.604 55.503 56.100 0.012 0.000 1.177 175 R CB 0.174 30.469 30.300 -0.008 0.000 1.091 175 R HN 0.226 nan 8.270 nan 0.000 0.540 176 S N 0.342 116.060 115.700 0.030 0.000 2.652 176 S HA 0.369 4.492 4.470 -0.578 0.000 0.270 176 S C 0.200 174.835 174.600 0.059 0.000 1.243 176 S CA -1.040 57.187 58.200 0.045 0.000 0.999 176 S CB 1.497 64.723 63.200 0.043 0.000 0.973 176 S HN 0.361 nan 8.310 nan 0.000 0.544 177 V N 2.547 122.506 119.914 0.076 0.000 2.612 177 V HA 0.410 4.183 4.120 -0.578 0.000 0.301 177 V C 0.449 176.603 176.094 0.100 0.000 1.046 177 V CA -0.905 61.449 62.300 0.090 0.000 0.946 177 V CB 1.468 33.384 31.823 0.155 0.000 1.003 177 V HN 1.029 nan 8.190 nan 0.000 0.459 178 M N 2.086 121.718 119.600 0.054 0.000 2.114 178 M HA 0.583 4.716 4.480 -0.578 0.000 0.280 178 M C -0.160 176.254 176.300 0.192 0.000 1.209 178 M CA -0.191 55.159 55.300 0.084 0.000 1.044 178 M CB 0.601 33.195 32.600 -0.009 0.000 1.404 178 M HN 0.499 nan 8.290 nan 0.000 0.499 179 E N 0.963 121.271 120.200 0.181 0.000 2.266 179 E HA 0.393 4.396 4.350 -0.578 0.000 0.277 179 E C -2.389 174.374 176.600 0.272 0.000 1.018 179 E CA -1.927 54.598 56.400 0.208 0.000 0.840 179 E CB 0.726 30.514 29.700 0.147 0.000 1.082 179 E HN 0.456 nan 8.360 nan 0.000 0.395 180 P HA -0.045 nan 4.420 nan 0.000 0.266 180 P C -0.600 176.833 177.300 0.221 0.000 1.195 180 P CA 0.719 63.999 63.100 0.301 0.000 0.768 180 P CB 0.525 32.318 31.700 0.155 0.000 0.838 184 E N 0.507 120.823 120.200 0.193 0.000 2.340 184 E HA 0.164 4.167 4.350 -0.578 0.000 0.194 184 E C 1.646 178.335 176.600 0.148 0.000 0.996 184 E CA 0.876 57.369 56.400 0.155 0.000 0.869 184 E CB 0.152 29.918 29.700 0.111 0.000 0.835 184 E HN 0.462 nan 8.360 nan 0.000 0.493 185 A N 0.888 123.804 122.820 0.160 0.000 1.972 185 A HA -0.151 3.822 4.320 -0.578 0.000 0.219 185 A C 1.834 179.524 177.584 0.177 0.000 1.169 185 A CA 1.166 53.284 52.037 0.135 0.000 0.635 185 A CB -1.091 17.987 19.000 0.129 0.000 0.810 185 A HN 0.662 nan 8.150 nan 0.000 0.446 186 W N 0.428 121.774 121.300 0.076 0.000 2.379 186 W HA -0.076 4.249 4.660 -0.559 0.000 0.307 186 W C 1.847 178.459 176.519 0.156 0.000 1.200 186 W CA 1.673 59.094 57.345 0.126 0.000 1.297 186 W CB -0.211 29.291 29.460 0.070 0.000 1.140 186 W HN 0.245 nan 8.180 nan 0.000 0.507 187 L N 0.258 121.698 121.223 0.360 0.000 1.989 187 L HA -0.274 3.720 4.340 -0.578 0.000 0.211 187 L C 2.068 178.951 176.870 0.021 0.000 1.071 187 L CA 1.854 56.813 54.840 0.199 0.000 0.749 187 L CB -0.991 41.166 42.059 0.163 0.000 0.890 187 L HN -0.124 nan 8.230 nan 0.000 0.431 188 D N -0.080 120.331 120.400 0.017 0.000 2.263 188 D HA -0.120 4.173 4.640 -0.578 0.000 0.208 188 D C 2.000 178.231 176.300 -0.116 0.000 0.971 188 D CA 1.227 55.205 54.000 -0.035 0.000 0.867 188 D CB -0.226 40.566 40.800 -0.013 0.000 0.929 188 D HN 0.360 nan 8.370 nan 0.000 0.492 189 G N -1.520 107.171 108.800 -0.182 0.000 2.744 189 G HA2 -0.131 3.482 3.960 -0.578 0.000 0.211 189 G HA3 -0.131 3.482 3.960 -0.578 0.000 0.211 189 G C 0.958 175.459 174.900 -0.664 0.000 1.143 189 G CA 0.258 45.128 45.100 -0.383 0.000 0.788 189 G HN 0.375 nan 8.290 nan 0.000 0.534 190 H N -1.537 117.301 119.070 -0.387 0.000 3.297 190 H HA 0.233 4.443 4.556 -0.575 0.000 0.254 190 H C 1.910 177.089 175.328 -0.249 0.000 1.192 190 H CA -0.420 55.379 56.048 -0.415 0.000 1.058 190 H CB 0.654 29.948 29.762 -0.779 0.000 1.777 190 H HN 0.260 nan 8.280 nan 0.000 0.696 191 R N 1.349 121.788 120.500 -0.101 0.000 2.120 191 R HA -0.128 3.865 4.340 -0.578 0.000 0.234 191 R C 1.977 178.241 176.300 -0.060 0.000 1.123 191 R CA 1.350 57.412 56.100 -0.062 0.000 0.975 191 R CB 0.313 30.580 30.300 -0.054 0.000 0.866 191 R HN -0.049 nan 8.270 nan 0.000 0.446 192 K N 0.619 120.973 120.400 -0.076 0.000 2.097 192 K HA -0.154 3.819 4.320 -0.578 0.000 0.206 192 K C 1.604 178.173 176.600 -0.052 0.000 1.049 192 K CA 1.777 58.026 56.287 -0.064 0.000 0.933 192 K CB 0.142 32.597 32.500 -0.075 0.000 0.717 192 K HN 0.279 nan 8.250 nan 0.000 0.442 193 E N -0.187 119.982 120.200 -0.051 0.000 2.152 193 E HA -0.114 3.889 4.350 -0.578 0.000 0.192 193 E C 1.884 178.462 176.600 -0.036 0.000 0.983 193 E CA 0.937 57.315 56.400 -0.036 0.000 0.818 193 E CB -0.030 29.658 29.700 -0.020 0.000 0.758 193 E HN 0.222 nan 8.360 nan 0.000 0.467 194 L N 1.090 122.291 121.223 -0.037 0.000 2.109 194 L HA -0.174 3.819 4.340 -0.578 0.000 0.207 194 L C 2.524 179.370 176.870 -0.040 0.000 1.086 194 L CA 0.728 55.548 54.840 -0.035 0.000 0.760 194 L CB -0.408 41.638 42.059 -0.022 0.000 0.910 194 L HN 0.083 nan 8.230 nan 0.000 0.437 195 Q N 0.381 120.157 119.800 -0.039 0.000 2.096 195 Q HA -0.197 3.797 4.340 -0.578 0.000 0.204 195 Q C 2.483 178.459 176.000 -0.039 0.000 0.982 195 Q CA 1.799 57.579 55.803 -0.039 0.000 0.850 195 Q CB -0.525 28.190 28.738 -0.037 0.000 0.901 195 Q HN 0.556 nan 8.270 nan 0.000 0.422 196 A N 0.017 122.816 122.820 -0.036 0.000 2.024 196 A HA 0.037 4.011 4.320 -0.578 0.000 0.220 196 A C 1.784 179.348 177.584 -0.034 0.000 1.164 196 A CA 2.022 54.039 52.037 -0.033 0.000 0.643 196 A CB -0.463 18.519 19.000 -0.030 0.000 0.806 196 A HN 0.552 nan 8.150 nan 0.000 0.451 197 G N -3.051 105.726 108.800 -0.038 0.000 2.184 197 G HA2 -0.162 3.451 3.960 -0.578 0.000 0.206 197 G HA3 -0.162 3.451 3.960 -0.578 0.000 0.206 197 G C 0.318 175.198 174.900 -0.034 0.000 0.995 197 G CA 0.241 45.317 45.100 -0.040 0.000 0.651 197 G HN 0.665 nan 8.290 nan 0.000 0.511 198 T N 4.429 118.963 114.554 -0.034 0.000 2.749 198 T HA 0.531 4.535 4.350 -0.578 0.000 0.295 198 T C -1.669 172.994 174.700 -0.061 0.000 0.936 198 T CA -0.504 61.576 62.100 -0.034 0.000 1.060 198 T CB 2.042 70.895 68.868 -0.025 0.000 0.904 198 T HN 0.279 nan 8.240 nan 0.000 0.500 199 P HA 0.373 nan 4.420 nan 0.000 0.272 199 P C -0.916 176.299 177.300 -0.141 0.000 1.240 199 P CA -0.494 62.475 63.100 -0.219 0.000 0.791 199 P CB 0.853 32.334 31.700 -0.365 0.000 0.978 200 L N 0.310 121.447 121.223 -0.143 0.000 2.408 200 L HA 0.320 4.314 4.340 -0.578 0.000 0.268 200 L C 0.454 177.296 176.870 -0.046 0.000 0.986 200 L CA -0.813 54.006 54.840 -0.036 0.000 0.820 200 L CB 2.173 44.269 42.059 0.061 0.000 1.303 200 L HN 0.302 nan 8.230 nan 0.000 0.411 201 S N 1.318 117.003 115.700 -0.025 0.000 2.505 201 S HA 0.171 4.295 4.470 -0.578 0.000 0.276 201 S C 0.827 175.337 174.600 -0.150 0.000 1.274 201 S CA -0.520 57.647 58.200 -0.056 0.000 1.053 201 S CB 0.655 63.859 63.200 0.007 0.000 0.919 201 S HN 0.522 nan 8.310 nan 0.000 0.490 202 L N 5.335 126.325 121.223 -0.389 0.000 2.072 202 L HA 0.225 4.218 4.340 -0.578 0.000 0.205 202 L C 1.007 177.438 176.870 -0.732 0.000 1.079 202 L CA 1.979 56.306 54.840 -0.855 0.000 0.752 202 L CB -0.525 40.823 42.059 -1.185 0.000 0.906 202 L HN 0.800 nan 8.230 nan 0.000 0.436 203 F N -0.922 118.941 119.950 -0.146 0.000 2.706 203 F HA 0.546 4.727 4.527 -0.577 0.000 0.308 203 F C 1.349 177.202 175.800 0.088 0.000 1.095 203 F CA 0.161 58.109 58.000 -0.087 0.000 1.244 203 F CB -0.424 38.422 39.000 -0.255 0.000 1.063 203 F HN 0.099 nan 8.300 nan 0.000 0.582 204 G N 1.126 110.054 108.800 0.212 0.000 2.757 204 G HA2 -0.195 3.419 3.960 -0.578 0.000 0.638 204 G HA3 -0.195 3.419 3.960 -0.578 0.000 0.638 204 G C -0.269 174.756 174.900 0.208 0.000 1.344 204 G CA -0.258 44.954 45.100 0.186 0.000 0.855 204 G HN 0.295 nan 8.290 nan 0.000 0.537 205 D N -0.442 120.029 120.400 0.118 0.000 2.491 205 D HA 0.087 4.380 4.640 -0.578 0.000 0.228 205 D C 1.754 178.058 176.300 0.006 0.000 1.183 205 D CA 0.700 54.748 54.000 0.080 0.000 0.827 205 D CB 0.098 40.929 40.800 0.052 0.000 0.989 205 D HN 0.799 nan 8.370 nan 0.000 0.494 206 T N -2.917 111.591 114.554 -0.076 0.000 3.144 206 T HA 0.063 4.066 4.350 -0.578 0.000 0.249 206 T C 0.208 174.610 174.700 -0.497 0.000 1.089 206 T CA -0.132 61.800 62.100 -0.279 0.000 0.989 206 T CB -0.365 68.296 68.868 -0.345 0.000 0.992 206 T HN -0.004 nan 8.240 nan 0.000 0.540 207 Y N 0.329 120.618 120.300 -0.019 0.000 2.621 207 Y HA 0.535 4.747 4.550 -0.563 0.000 0.334 207 Y C 1.540 177.422 175.900 -0.030 0.000 1.074 207 Y CA -1.552 56.521 58.100 -0.044 0.000 1.149 207 Y CB 1.506 39.924 38.460 -0.071 0.000 1.302 207 Y HN -0.044 nan 8.280 nan 0.000 0.501 208 E N 0.356 120.636 120.200 0.133 0.000 2.051 208 E HA -0.027 3.976 4.350 -0.578 0.000 0.189 208 E C -0.048 176.591 176.600 0.065 0.000 0.979 208 E CA 0.590 57.027 56.400 0.061 0.000 0.803 208 E CB 0.110 29.822 29.700 0.021 0.000 0.761 208 E HN 0.641 nan 8.360 nan 0.000 0.451 209 S N 1.429 117.165 115.700 0.059 0.000 2.572 209 S HA 0.081 4.205 4.470 -0.578 0.000 0.279 209 S C -0.234 174.422 174.600 0.092 0.000 1.341 209 S CA -0.101 58.122 58.200 0.039 0.000 1.043 209 S CB 1.007 64.190 63.200 -0.029 0.000 0.887 209 S HN 0.193 nan 8.310 nan 0.000 0.516 210 Q N 1.875 121.729 119.800 0.091 0.000 2.339 210 Q HA 0.362 4.356 4.340 -0.578 0.000 0.268 210 Q C -1.299 174.763 176.000 0.104 0.000 1.027 210 Q CA -0.374 55.492 55.803 0.105 0.000 0.759 210 Q CB 1.868 30.661 28.738 0.092 0.000 1.244 210 Q HN 0.419 nan 8.270 nan 0.000 0.464 211 V N 4.603 124.574 119.914 0.094 0.000 2.294 211 V HA 0.319 4.092 4.120 -0.578 0.000 0.272 211 V C -0.099 175.962 176.094 -0.055 0.000 1.027 211 V CA -0.360 61.961 62.300 0.035 0.000 0.823 211 V CB 0.902 32.728 31.823 0.005 0.000 1.030 211 V HN 0.664 nan 8.190 nan 0.000 0.457 212 M N 5.012 124.620 119.600 0.014 0.000 2.209 212 M HA 0.488 4.621 4.480 -0.578 0.000 0.355 212 M C -0.466 175.804 176.300 -0.051 0.000 1.171 212 M CA -0.455 54.821 55.300 -0.041 0.000 1.069 212 M CB 1.571 34.183 32.600 0.020 0.000 1.622 212 M HN 0.270 nan 8.290 nan 0.000 0.459 213 V N 3.658 123.500 119.914 -0.120 0.000 2.472 213 V HA 0.372 4.146 4.120 -0.578 0.000 0.290 213 V C -0.758 175.233 176.094 -0.172 0.000 1.037 213 V CA -0.654 61.627 62.300 -0.032 0.000 0.908 213 V CB 1.273 33.131 31.823 0.058 0.000 0.985 213 V HN 0.773 nan 8.190 nan 0.000 0.454 214 H N 1.743 120.813 119.070 -0.001 0.000 2.609 214 H HA 0.691 4.899 4.556 -0.581 0.000 0.344 214 H C 0.468 175.709 175.328 -0.145 0.000 1.040 214 H CA 0.205 56.194 56.048 -0.099 0.000 1.216 214 H CB 1.900 31.515 29.762 -0.245 0.000 1.529 214 H HN 0.876 nan 8.280 nan 0.000 0.519 215 G N 0.793 109.575 108.800 -0.031 0.000 2.736 215 G HA2 0.195 3.809 3.960 -0.578 0.000 0.229 215 G HA3 0.195 3.809 3.960 -0.578 0.000 0.229 215 G C -0.475 174.352 174.900 -0.120 0.000 1.380 215 G CA -0.864 44.194 45.100 -0.069 0.000 1.040 215 G HN 0.691 nan 8.290 nan 0.000 0.568 216 Q N -0.456 119.283 119.800 -0.101 0.000 2.310 216 Q HA 0.408 4.401 4.340 -0.578 0.000 0.315 216 Q C 0.403 176.333 176.000 -0.117 0.000 1.081 216 Q CA 1.278 57.016 55.803 -0.109 0.000 0.981 216 Q CB -0.081 28.613 28.738 -0.073 0.000 1.184 216 Q HN 1.417 nan 8.270 nan 0.000 0.389 217 G N 1.587 110.305 108.800 -0.137 0.000 2.334 217 G HA2 0.183 3.796 3.960 -0.578 0.000 0.315 217 G HA3 0.183 3.796 3.960 -0.578 0.000 0.315 217 G C -1.143 173.665 174.900 -0.153 0.000 1.284 217 G CA -0.348 44.683 45.100 -0.115 0.000 0.985 217 G HN 1.255 nan 8.290 nan 0.000 0.504 218 S N -1.547 114.092 115.700 -0.101 0.000 2.704 218 S HA 0.973 5.097 4.470 -0.578 0.000 0.296 218 S C -0.230 174.343 174.600 -0.044 0.000 1.138 218 S CA 0.532 58.680 58.200 -0.088 0.000 0.875 218 S CB 1.876 65.050 63.200 -0.044 0.000 1.151 218 S HN 2.455 nan 8.310 nan 0.000 0.500 219 S N -0.299 115.398 115.700 -0.006 0.000 2.550 219 S HA 0.555 4.678 4.470 -0.578 0.000 0.270 219 S C -0.926 173.670 174.600 -0.006 0.000 1.145 219 S CA -1.080 57.126 58.200 0.009 0.000 0.852 219 S CB 1.115 64.341 63.200 0.042 0.000 1.119 219 S HN 0.973 nan 8.310 nan 0.000 0.465 220 E N 0.919 121.103 120.200 -0.028 0.000 2.369 220 E HA 0.459 4.462 4.350 -0.578 0.000 0.255 220 E C 0.636 177.179 176.600 -0.096 0.000 1.172 220 E CA -0.922 55.453 56.400 -0.043 0.000 0.932 220 E CB -0.001 29.680 29.700 -0.031 0.000 1.040 220 E HN 0.927 nan 8.360 nan 0.000 0.454 221 G N 0.960 109.709 108.800 -0.084 0.000 2.134 221 G HA2 0.116 3.729 3.960 -0.578 0.000 0.253 221 G HA3 0.116 3.729 3.960 -0.578 0.000 0.253 221 G C -0.790 174.014 174.900 -0.159 0.000 0.960 221 G CA -0.069 44.963 45.100 -0.114 0.000 0.922 221 G HN 0.216 nan 8.290 nan 0.000 0.394 222 L N 2.627 123.681 121.223 -0.283 0.000 2.408 222 L HA 0.673 4.666 4.340 -0.578 0.000 0.268 222 L C -0.131 176.667 176.870 -0.120 0.000 0.986 222 L CA -1.102 53.579 54.840 -0.265 0.000 0.820 222 L CB 2.189 43.966 42.059 -0.469 0.000 1.303 222 L HN 0.650 nan 8.230 nan 0.000 0.411 223 R N 3.897 124.388 120.500 -0.014 0.000 2.483 223 R HA 0.638 4.631 4.340 -0.578 0.000 0.303 223 R C -0.954 175.382 176.300 0.060 0.000 0.987 223 R CA -0.611 55.520 56.100 0.051 0.000 0.881 223 R CB 1.369 31.686 30.300 0.028 0.000 1.177 223 R HN 0.707 nan 8.270 nan 0.000 0.451 224 R N 1.588 122.141 120.500 0.090 0.000 2.828 224 R HA 0.251 4.245 4.340 -0.578 0.000 0.264 224 R C -0.170 176.155 176.300 0.041 0.000 1.022 224 R CA -0.900 55.241 56.100 0.067 0.000 1.021 224 R CB 1.103 31.456 30.300 0.088 0.000 1.163 224 R HN 0.488 nan 8.270 nan 0.000 0.494 225 D N 0.238 120.656 120.400 0.030 0.000 2.349 225 D HA 0.010 4.304 4.640 -0.578 0.000 0.215 225 D C 0.324 176.630 176.300 0.011 0.000 1.016 225 D CA 0.686 54.697 54.000 0.018 0.000 0.870 225 D CB 0.422 41.231 40.800 0.015 0.000 0.917 225 D HN 0.249 nan 8.370 nan 0.000 0.524 226 V N -2.498 117.424 119.914 0.012 0.000 3.126 226 V HA 0.490 4.264 4.120 -0.578 0.000 0.314 226 V C -0.073 176.014 176.094 -0.012 0.000 1.138 226 V CA -1.167 61.133 62.300 -0.000 0.000 1.034 226 V CB 2.004 33.829 31.823 0.003 0.000 1.075 226 V HN -0.325 nan 8.190 nan 0.000 0.442 227 D N 0.874 121.255 120.400 -0.032 0.000 2.400 227 D HA 0.501 4.795 4.640 -0.578 0.000 0.238 227 D C -0.316 175.957 176.300 -0.045 0.000 1.157 227 D CA 0.340 54.305 54.000 -0.057 0.000 0.889 227 D CB 1.480 42.234 40.800 -0.078 0.000 1.199 227 D HN 0.601 nan 8.370 nan 0.000 0.436 228 V N 1.378 121.244 119.914 -0.079 0.000 2.709 228 V HA 0.368 4.141 4.120 -0.578 0.000 0.308 228 V C -0.983 175.090 176.094 -0.036 0.000 1.062 228 V CA -1.056 61.208 62.300 -0.060 0.000 0.901 228 V CB 2.156 33.903 31.823 -0.126 0.000 1.003 228 V HN 0.518 nan 8.190 nan 0.000 0.425 229 W N 5.506 126.697 121.300 -0.180 0.000 2.532 229 W HA 0.813 5.157 4.660 -0.528 0.000 0.321 229 W C -1.297 175.139 176.519 -0.138 0.000 1.037 229 W CA -0.823 56.412 57.345 -0.183 0.000 1.220 229 W CB 1.454 30.829 29.460 -0.140 0.000 1.361 229 W HN 0.465 nan 8.180 nan 0.000 0.468 230 L N 5.617 126.484 121.223 -0.593 0.000 2.334 230 L HA 0.552 4.546 4.340 -0.578 0.000 0.276 230 L C -0.987 175.452 176.870 -0.717 0.000 1.014 230 L CA -0.860 53.644 54.840 -0.560 0.000 0.815 230 L CB 1.525 43.196 42.059 -0.646 0.000 1.268 230 L HN 0.369 nan 8.230 nan 0.000 0.428 231 W N 2.876 123.792 121.300 -0.640 0.000 2.647 231 W HA 0.398 4.714 4.660 -0.572 0.000 0.328 231 W C -0.724 175.669 176.519 -0.210 0.000 1.018 231 W CA -1.187 55.812 57.345 -0.576 0.000 1.245 231 W CB 1.665 30.713 29.460 -0.687 0.000 1.356 231 W HN 0.432 nan 8.180 nan 0.000 0.443 232 Q N 4.445 124.281 119.800 0.060 0.000 2.323 232 Q HA 0.276 4.269 4.340 -0.578 0.000 0.257 232 Q C 0.389 176.242 176.000 -0.246 0.000 1.022 232 Q CA 0.417 56.200 55.803 -0.034 0.000 0.919 232 Q CB 0.817 29.589 28.738 0.056 0.000 1.220 232 Q HN 0.724 nan 8.270 nan 0.000 0.427 233 L N 2.008 123.045 121.223 -0.311 0.000 2.221 233 L HA 0.261 4.254 4.340 -0.578 0.000 0.202 233 L C 0.260 177.021 176.870 -0.181 0.000 1.074 233 L CA 0.640 55.251 54.840 -0.381 0.000 0.795 233 L CB 0.212 42.035 42.059 -0.393 0.000 0.960 233 L HN 0.564 nan 8.230 nan 0.000 0.458 234 E N -1.334 118.800 120.200 -0.110 0.000 2.343 234 E HA 0.487 4.490 4.350 -0.578 0.000 0.270 234 E C -0.040 176.538 176.600 -0.035 0.000 0.895 234 E CA -0.112 56.252 56.400 -0.059 0.000 0.767 234 E CB 2.325 31.996 29.700 -0.049 0.000 1.248 234 E HN 0.121 nan 8.360 nan 0.000 0.440 235 G N 1.651 110.439 108.800 -0.020 0.000 2.566 235 G HA2 -0.250 3.363 3.960 -0.578 0.000 0.280 235 G HA3 -0.250 3.363 3.960 -0.578 0.000 0.280 235 G C -0.096 174.806 174.900 0.003 0.000 1.225 235 G CA 0.175 45.269 45.100 -0.011 0.000 0.966 235 G HN 1.128 nan 8.290 nan 0.000 0.560 236 S N -1.920 113.783 115.700 0.006 0.000 2.672 236 S HA 0.950 5.073 4.470 -0.578 0.000 0.271 236 S C -0.485 174.138 174.600 0.039 0.000 1.171 236 S CA 0.955 59.175 58.200 0.032 0.000 0.817 236 S CB 1.470 64.689 63.200 0.031 0.000 1.150 236 S HN 2.847 nan 8.310 nan 0.000 0.478 237 S N -0.711 115.042 115.700 0.088 0.000 2.615 237 S HA 0.706 4.829 4.470 -0.578 0.000 0.268 237 S C -1.878 172.829 174.600 0.180 0.000 1.146 237 S CA -0.693 57.585 58.200 0.130 0.000 0.818 237 S CB 0.908 64.258 63.200 0.250 0.000 1.111 237 S HN 1.477 nan 8.310 nan 0.000 0.465 238 V N 1.326 121.373 119.914 0.222 0.000 2.531 238 V HA 0.644 4.418 4.120 -0.578 0.000 0.301 238 V C -0.667 175.592 176.094 0.275 0.000 1.034 238 V CA -0.620 61.792 62.300 0.186 0.000 0.865 238 V CB 1.608 33.498 31.823 0.111 0.000 0.995 238 V HN 0.853 nan 8.190 nan 0.000 0.424 239 V N 3.424 123.426 119.914 0.147 0.000 2.483 239 V HA 0.544 4.317 4.120 -0.578 0.000 0.295 239 V C 0.245 176.382 176.094 0.071 0.000 1.035 239 V CA -0.211 62.137 62.300 0.080 0.000 0.896 239 V CB 2.100 33.842 31.823 -0.135 0.000 0.986 239 V HN 0.931 nan 8.190 nan 0.000 0.447 240 T N 7.039 121.654 114.554 0.101 0.000 2.815 240 T HA 0.652 4.655 4.350 -0.578 0.000 0.289 240 T C -0.441 174.307 174.700 0.081 0.000 1.000 240 T CA -0.361 61.783 62.100 0.074 0.000 0.958 240 T CB 0.589 69.499 68.868 0.070 0.000 0.944 240 T HN 0.688 nan 8.240 nan 0.000 0.442 241 M N 1.684 121.313 119.600 0.049 0.000 2.213 241 M HA 0.623 4.756 4.480 -0.578 0.000 0.286 241 M C -0.734 175.582 176.300 0.027 0.000 1.008 241 M CA -0.807 54.523 55.300 0.049 0.000 0.937 241 M CB 1.747 34.365 32.600 0.030 0.000 1.600 241 M HN 0.488 nan 8.290 nan 0.000 0.450 242 E N 1.264 121.480 120.200 0.028 0.000 2.291 242 E HA -0.137 3.866 4.350 -0.578 0.000 0.181 242 E C 0.675 177.284 176.600 0.016 0.000 1.480 242 E CA 0.894 57.305 56.400 0.018 0.000 0.674 242 E CB -1.696 28.011 29.700 0.013 0.000 1.108 242 E HN 1.327 nan 8.360 nan 0.000 0.357 243 G N 1.475 110.286 108.800 0.018 0.000 2.395 243 G HA2 -0.361 3.252 3.960 -0.578 0.000 0.300 243 G HA3 -0.361 3.252 3.960 -0.578 0.000 0.300 243 G C -0.019 174.891 174.900 0.016 0.000 0.998 243 G CA 1.074 46.184 45.100 0.017 0.000 1.046 243 G HN 0.465 nan 8.290 nan 0.000 0.513 244 Q N -0.811 119.000 119.800 0.019 0.000 2.526 244 Q HA 0.275 4.268 4.340 -0.578 0.000 0.238 244 Q C 0.021 176.033 176.000 0.020 0.000 0.866 244 Q CA -0.740 55.073 55.803 0.016 0.000 0.801 244 Q CB 1.066 29.810 28.738 0.010 0.000 1.380 244 Q HN 0.567 nan 8.270 nan 0.000 0.446 245 R N 2.927 123.441 120.500 0.023 0.000 2.298 245 R HA 0.474 4.468 4.340 -0.578 0.000 0.310 245 R C -0.523 175.791 176.300 0.023 0.000 1.068 245 R CA 0.025 56.142 56.100 0.029 0.000 0.957 245 R CB 0.664 30.983 30.300 0.033 0.000 1.003 245 R HN 0.385 nan 8.270 nan 0.000 0.454 246 L N 2.263 123.499 121.223 0.021 0.000 2.372 246 L HA 0.341 4.334 4.340 -0.578 0.000 0.274 246 L C -0.034 176.853 176.870 0.028 0.000 0.988 246 L CA -0.700 54.148 54.840 0.013 0.000 0.833 246 L CB 2.006 44.058 42.059 -0.012 0.000 1.236 246 L HN 0.711 nan 8.230 nan 0.000 0.410 247 S N 4.187 119.908 115.700 0.036 0.000 2.578 247 S HA 0.809 4.932 4.470 -0.578 0.000 0.283 247 S C -0.618 174.013 174.600 0.051 0.000 1.195 247 S CA -0.739 57.493 58.200 0.054 0.000 1.050 247 S CB 1.292 64.521 63.200 0.049 0.000 1.012 247 S HN 0.482 nan 8.310 nan 0.000 0.511 248 L N 2.840 124.107 121.223 0.073 0.000 2.341 248 L HA 0.608 4.601 4.340 -0.578 0.000 0.278 248 L C 0.547 177.459 176.870 0.071 0.000 1.005 248 L CA -0.726 54.155 54.840 0.069 0.000 0.818 248 L CB 2.165 44.271 42.059 0.078 0.000 1.259 248 L HN 0.987 nan 8.230 nan 0.000 0.418 249 T N -0.547 114.045 114.554 0.062 0.000 2.919 249 T HA 0.510 4.513 4.350 -0.578 0.000 0.282 249 T C -0.103 174.633 174.700 0.059 0.000 1.020 249 T CA -0.915 61.217 62.100 0.054 0.000 0.994 249 T CB 1.229 70.125 68.868 0.047 0.000 1.180 249 T HN 0.312 nan 8.240 nan 0.000 0.566 250 L N 2.193 123.442 121.223 0.043 0.000 2.795 250 L HA 0.046 4.039 4.340 -0.578 0.000 0.290 250 L C 1.016 177.934 176.870 0.079 0.000 1.206 250 L CA 1.940 56.801 54.840 0.036 0.000 0.919 250 L CB -1.316 40.761 42.059 0.031 0.000 1.227 250 L HN 1.090 nan 8.230 nan 0.000 0.483 251 D N 0.871 121.320 120.400 0.081 0.000 2.978 251 D HA -0.220 4.073 4.640 -0.578 0.000 0.205 251 D C -0.048 176.467 176.300 0.359 0.000 1.093 251 D CA 1.465 55.621 54.000 0.261 0.000 1.006 251 D CB -0.745 40.211 40.800 0.259 0.000 1.116 251 D HN 0.767 nan 8.370 nan 0.000 0.419 252 D N -0.288 120.243 120.400 0.218 0.000 2.362 252 D HA 0.494 4.787 4.640 -0.578 0.000 0.242 252 D C 0.531 176.934 176.300 0.171 0.000 1.132 252 D CA 0.708 54.808 54.000 0.168 0.000 0.907 252 D CB 1.103 41.960 40.800 0.095 0.000 1.195 252 D HN 0.283 nan 8.370 nan 0.000 0.429 253 S N 0.577 116.297 115.700 0.034 0.000 2.651 253 S HA 0.779 4.902 4.470 -0.578 0.000 0.279 253 S C -1.400 173.103 174.600 -0.161 0.000 1.148 253 S CA -0.938 57.153 58.200 -0.182 0.000 0.837 253 S CB 1.780 64.693 63.200 -0.479 0.000 1.138 253 S HN 0.312 nan 8.310 nan 0.000 0.478 254 L N 0.853 121.878 121.223 -0.329 0.000 2.565 254 L HA 0.648 4.641 4.340 -0.578 0.000 0.261 254 L C -2.037 174.703 176.870 -0.218 0.000 0.932 254 L CA -0.578 54.143 54.840 -0.198 0.000 0.878 254 L CB 1.924 43.844 42.059 -0.232 0.000 1.333 254 L HN 0.928 nan 8.230 nan 0.000 0.409 255 L N 5.852 126.998 121.223 -0.127 0.000 2.260 255 L HA 0.609 4.602 4.340 -0.578 0.000 0.289 255 L C -0.892 175.826 176.870 -0.254 0.000 1.057 255 L CA -0.204 54.526 54.840 -0.184 0.000 0.811 255 L CB 1.265 43.028 42.059 -0.493 0.000 1.184 255 L HN 0.464 nan 8.230 nan 0.000 0.429 256 V N 7.936 127.667 119.914 -0.305 0.000 2.408 256 V HA 0.316 4.090 4.120 -0.578 0.000 0.267 256 V C -1.865 174.099 176.094 -0.217 0.000 1.047 256 V CA -1.420 60.683 62.300 -0.328 0.000 0.937 256 V CB 0.529 31.992 31.823 -0.600 0.000 0.999 256 V HN 0.702 nan 8.190 nan 0.000 0.472 257 P HA 0.169 nan 4.420 nan 0.000 0.271 257 P C -0.008 177.253 177.300 -0.065 0.000 1.220 257 P CA -0.032 63.007 63.100 -0.102 0.000 0.768 257 P CB 0.789 32.441 31.700 -0.080 0.000 0.848 258 A N 3.273 126.066 122.820 -0.046 0.000 2.608 258 A HA 0.257 4.231 4.320 -0.578 0.000 0.246 258 A C 1.558 179.140 177.584 -0.004 0.000 0.998 258 A CA 1.142 53.169 52.037 -0.017 0.000 0.796 258 A CB -1.601 17.391 19.000 -0.013 0.000 0.895 258 A HN 0.961 nan 8.150 nan 0.000 0.508 259 G N 1.902 110.711 108.800 0.015 0.000 2.179 259 G HA2 -0.124 3.490 3.960 -0.578 0.000 0.220 259 G HA3 -0.124 3.490 3.960 -0.578 0.000 0.220 259 G C 0.283 175.200 174.900 0.028 0.000 0.990 259 G CA 0.316 45.427 45.100 0.018 0.000 0.646 259 G HN 1.337 nan 8.290 nan 0.000 0.517 260 T N 1.090 115.668 114.554 0.039 0.000 2.794 260 T HA 0.613 4.616 4.350 -0.578 0.000 0.280 260 T C -0.366 174.402 174.700 0.113 0.000 0.987 260 T CA -0.333 61.794 62.100 0.045 0.000 0.993 260 T CB 2.200 71.070 68.868 0.005 0.000 0.939 260 T HN 0.584 nan 8.240 nan 0.000 0.449 261 L N 5.543 126.824 121.223 0.096 0.000 2.275 261 L HA 0.654 4.647 4.340 -0.578 0.000 0.288 261 L C -1.127 175.828 176.870 0.142 0.000 1.046 261 L CA -0.510 54.389 54.840 0.098 0.000 0.805 261 L CB 0.126 42.209 42.059 0.039 0.000 1.193 261 L HN 0.722 nan 8.230 nan 0.000 0.426 262 Y N 2.874 123.163 120.300 -0.018 0.000 2.504 262 Y HA 0.885 5.090 4.550 -0.576 0.000 0.344 262 Y C -0.372 175.533 175.900 0.009 0.000 1.023 262 Y CA -0.914 57.171 58.100 -0.025 0.000 1.020 262 Y CB 1.269 39.684 38.460 -0.074 0.000 1.282 262 Y HN 0.711 nan 8.280 nan 0.000 0.454 263 G N 1.778 110.615 108.800 0.062 0.000 2.473 263 G HA2 0.505 4.119 3.960 -0.578 0.000 0.321 263 G HA3 0.505 4.119 3.960 -0.578 0.000 0.321 263 G C -2.604 172.445 174.900 0.249 0.000 1.200 263 G CA -0.807 44.328 45.100 0.057 0.000 0.963 263 G HN 0.755 nan 8.290 nan 0.000 0.483 264 W N 1.157 122.456 121.300 -0.002 0.000 2.968 264 W HA 0.529 4.842 4.660 -0.578 0.000 0.337 264 W C -1.071 175.441 176.519 -0.012 0.000 1.060 264 W CA -1.235 56.121 57.345 0.018 0.000 1.240 264 W CB 1.749 31.224 29.460 0.026 0.000 1.370 264 W HN 0.348 nan 8.180 nan 0.000 0.459 265 E N 5.220 125.512 120.200 0.153 0.000 2.165 265 E HA 0.400 4.403 4.350 -0.578 0.000 0.266 265 E C -0.571 175.939 176.600 -0.150 0.000 0.889 265 E CA -0.853 55.526 56.400 -0.035 0.000 0.756 265 E CB 1.977 31.692 29.700 0.026 0.000 1.131 265 E HN 0.431 nan 8.360 nan 0.000 0.411 266 R N 1.333 121.671 120.500 -0.270 0.000 2.343 266 R HA 0.498 4.491 4.340 -0.578 0.000 0.320 266 R C 0.547 176.758 176.300 -0.148 0.000 0.956 266 R CA -0.675 55.259 56.100 -0.277 0.000 0.836 266 R CB 1.669 31.683 30.300 -0.478 0.000 1.151 266 R HN 0.471 nan 8.270 nan 0.000 0.450 267 G N 1.326 110.073 108.800 -0.089 0.000 0.000 267 G HA2 0.021 3.635 3.960 -0.578 0.000 0.000 267 G HA3 0.021 3.635 3.960 -0.578 0.000 0.000 267 G C -0.522 174.344 174.900 -0.056 0.000 0.000 267 G CA -0.526 44.541 45.100 -0.056 0.000 0.000 267 G HN 0.566 nan 8.290 nan 0.000 0.000 268 Q N -0.734 119.042 119.800 -0.040 0.000 2.283 268 Q HA 0.352 4.346 4.340 -0.578 0.000 0.301 268 Q C 1.404 177.383 176.000 -0.036 0.000 1.063 268 Q CA 1.360 57.141 55.803 -0.036 0.000 0.952 268 Q CB 0.156 28.878 28.738 -0.026 0.000 1.166 268 Q HN 1.367 nan 8.270 nan 0.000 0.381 269 G N 2.923 111.700 108.800 -0.038 0.000 2.258 269 G HA2 -0.328 3.286 3.960 -0.578 0.000 0.274 269 G HA3 -0.328 3.286 3.960 -0.578 0.000 0.274 269 G C -0.006 174.871 174.900 -0.038 0.000 1.021 269 G CA 0.520 45.599 45.100 -0.035 0.000 0.798 269 G HN 0.879 nan 8.290 nan 0.000 0.507 270 S N -1.706 113.963 115.700 -0.051 0.000 2.617 270 S HA 0.752 4.876 4.470 -0.578 0.000 0.269 270 S C -0.156 174.411 174.600 -0.057 0.000 1.292 270 S CA -0.331 57.836 58.200 -0.054 0.000 1.010 270 S CB 2.900 66.061 63.200 -0.065 0.000 0.944 270 S HN 1.044 nan 8.310 nan 0.000 0.536 271 V N 0.947 120.832 119.914 -0.048 0.000 2.610 271 V HA 0.735 4.508 4.120 -0.578 0.000 0.298 271 V C -0.181 175.896 176.094 -0.029 0.000 1.067 271 V CA -0.429 61.849 62.300 -0.037 0.000 0.894 271 V CB 1.093 32.895 31.823 -0.035 0.000 1.015 271 V HN 1.286 nan 8.190 nan 0.000 0.432 272 A N 4.503 127.343 122.820 0.033 0.000 2.401 272 A HA 0.965 4.938 4.320 -0.578 0.000 0.310 272 A C -1.417 176.280 177.584 0.188 0.000 1.075 272 A CA -0.647 51.466 52.037 0.127 0.000 0.746 272 A CB 1.786 20.997 19.000 0.351 0.000 1.277 272 A HN 0.750 nan 8.150 nan 0.000 0.425 273 L N 1.076 122.380 121.223 0.136 0.000 2.322 273 L HA 0.707 4.700 4.340 -0.578 0.000 0.279 273 L C 0.273 177.272 176.870 0.214 0.000 1.036 273 L CA 0.290 55.220 54.840 0.149 0.000 0.807 273 L CB 1.851 43.959 42.059 0.083 0.000 1.226 273 L HN 0.615 nan 8.230 nan 0.000 0.433 274 S N 3.383 119.239 115.700 0.261 0.000 2.659 274 S HA 0.745 4.868 4.470 -0.578 0.000 0.312 274 S C -1.235 173.481 174.600 0.194 0.000 1.114 274 S CA -0.537 57.803 58.200 0.234 0.000 1.063 274 S CB 0.790 64.264 63.200 0.457 0.000 0.996 274 S HN 0.352 nan 8.310 nan 0.000 0.478 275 V N 3.977 124.003 119.914 0.187 0.000 2.495 275 V HA 0.715 4.488 4.120 -0.578 0.000 0.298 275 V C 0.214 176.383 176.094 0.124 0.000 1.031 275 V CA -0.613 61.794 62.300 0.179 0.000 0.871 275 V CB 1.803 33.767 31.823 0.235 0.000 0.988 275 V HN 0.810 nan 8.190 nan 0.000 0.432 276 T N 3.998 118.607 114.554 0.091 0.000 2.921 276 T HA 0.449 4.452 4.350 -0.578 0.000 0.297 276 T C -1.010 173.711 174.700 0.034 0.000 1.013 276 T CA -0.392 61.743 62.100 0.058 0.000 0.990 276 T CB 1.388 70.298 68.868 0.070 0.000 1.023 276 T HN 0.761 nan 8.240 nan 0.000 0.447 277 Q N 3.420 123.224 119.800 0.007 0.000 2.523 277 Q HA 0.263 4.256 4.340 -0.578 0.000 0.251 277 Q C -1.395 174.601 176.000 -0.008 0.000 1.033 277 Q CA -0.720 55.078 55.803 -0.008 0.000 0.746 277 Q CB 1.209 29.923 28.738 -0.039 0.000 1.189 277 Q HN 0.514 nan 8.270 nan 0.000 0.508 278 D N 3.305 123.708 120.400 0.005 0.000 2.359 278 D HA 0.166 4.459 4.640 -0.578 0.000 0.230 278 D C -1.701 174.598 176.300 -0.002 0.000 1.118 278 D CA -2.171 51.831 54.000 0.004 0.000 0.844 278 D CB 1.566 42.375 40.800 0.016 0.000 1.059 278 D HN 0.190 nan 8.370 nan 0.000 0.493 279 P HA 0.030 nan 4.420 nan 0.000 0.236 279 P C 0.915 178.206 177.300 -0.015 0.000 1.177 279 P CA 0.202 63.291 63.100 -0.017 0.000 0.773 279 P CB 0.275 31.963 31.700 -0.020 0.000 0.878 280 A N -0.407 122.409 122.820 -0.007 0.000 2.070 280 A HA -0.124 3.850 4.320 -0.578 0.000 0.220 280 A C 1.906 179.487 177.584 -0.005 0.000 1.159 280 A CA 1.164 53.198 52.037 -0.006 0.000 0.656 280 A CB -1.494 17.506 19.000 0.000 0.000 0.800 280 A HN 0.284 nan 8.150 nan 0.000 0.453 281 C N 0.154 119.453 119.300 -0.002 0.000 2.614 281 C HA 0.243 4.356 4.460 -0.578 0.000 0.299 281 C C 1.057 176.042 174.990 -0.008 0.000 1.293 281 C CA -0.848 58.170 59.018 0.000 0.000 1.713 281 C CB -1.837 25.912 27.740 0.014 0.000 1.890 281 C HN 0.515 nan 8.230 nan 0.000 0.602 282 K N 1.795 122.183 120.400 -0.019 0.000 2.469 282 K HA -0.016 3.957 4.320 -0.578 0.000 0.274 282 K C 0.430 177.008 176.600 -0.038 0.000 0.983 282 K CA 0.529 56.796 56.287 -0.033 0.000 0.974 282 K CB 0.456 32.927 32.500 -0.047 0.000 0.913 282 K HN 0.082 nan 8.250 nan 0.000 0.493 283 K N 2.213 122.585 120.400 -0.047 0.000 2.675 283 K HA 0.102 4.075 4.320 -0.578 0.000 0.213 283 K C -0.314 176.253 176.600 -0.055 0.000 1.074 283 K CA -0.060 56.193 56.287 -0.056 0.000 1.172 283 K CB 0.160 32.613 32.500 -0.078 0.000 0.927 283 K HN 0.667 nan 8.250 nan 0.000 0.471 284 S N 0.000 115.668 115.700 -0.053 0.000 2.498 284 S HA 0.000 4.123 4.470 -0.578 0.000 0.327 284 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 284 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 284 S HN 0.000 nan 8.310 nan 0.000 0.517