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 2ian_1_T DATA FIRST_RESID 3 DATA SEQUENCE GVTQTPKFRI LKIGQSMTLQ cTQDMNHNYM YWYRQDPGMG LKLIYYSVGA DATA SEQUENCE GITDKGEVPN GYNVSRSTTE DFPLRLELAA PSQTSVYFcA STYHGTGYFG DATA SEQUENCE EGSWLTVVED LNKVFPPEVA VFEPSEAEIS HTQKATLVcL ATGFFPDHVE DATA SEQUENCE LSWWVNGKEV HSGVCTDPQP LKEQPALNDS RYALSSRLRV SATFWQNPRN DATA SEQUENCE HFRcQVQFYG LSENDEWTQD RAKPVTQIVS AEAWGRAD 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 3 G C 0.000 174.853 174.900 -0.078 0.000 0.946 3 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 4 V N 1.115 121.038 119.914 0.015 0.000 2.435 4 V HA 0.808 4.926 4.120 -0.003 0.000 0.290 4 V C 0.343 176.464 176.094 0.046 0.000 1.030 4 V CA -0.158 62.145 62.300 0.005 0.000 0.881 4 V CB 1.634 33.482 31.823 0.041 0.000 0.983 4 V HN 1.198 nan 8.190 nan 0.000 0.445 5 T N 2.300 116.870 114.554 0.026 0.000 2.848 5 T HA 0.701 5.049 4.350 -0.003 0.000 0.285 5 T C -0.822 173.909 174.700 0.052 0.000 0.995 5 T CA -0.787 61.341 62.100 0.047 0.000 0.970 5 T CB 1.697 70.586 68.868 0.035 0.000 0.976 5 T HN 0.781 nan 8.240 nan 0.000 0.441 6 Q N 1.921 121.765 119.800 0.073 0.000 2.353 6 Q HA 0.655 4.993 4.340 -0.003 0.000 0.268 6 Q C -0.583 175.470 176.000 0.088 0.000 1.045 6 Q CA -0.880 54.986 55.803 0.105 0.000 0.811 6 Q CB 2.083 30.907 28.738 0.144 0.000 1.305 6 Q HN 0.819 nan 8.270 nan 0.000 0.447 7 T N -1.109 113.501 114.554 0.093 0.000 2.910 7 T HA 0.573 4.921 4.350 -0.003 0.000 0.279 7 T C -2.387 172.323 174.700 0.017 0.000 0.989 7 T CA -1.799 60.326 62.100 0.042 0.000 0.968 7 T CB 0.636 69.526 68.868 0.036 0.000 1.135 7 T HN 0.585 nan 8.240 nan 0.000 0.562 8 P HA -0.157 nan 4.420 nan 0.000 0.250 8 P C 0.286 177.513 177.300 -0.121 0.000 1.073 8 P CA 0.683 63.750 63.100 -0.054 0.000 0.762 8 P CB 0.228 31.898 31.700 -0.050 0.000 0.644 9 K N 1.938 122.206 120.400 -0.220 0.000 2.167 9 K HA -0.019 4.298 4.320 -0.003 0.000 0.203 9 K C 0.333 176.418 176.600 -0.859 0.000 1.052 9 K CA 1.056 57.053 56.287 -0.483 0.000 0.956 9 K CB 0.117 32.252 32.500 -0.608 0.000 0.735 9 K HN 0.307 nan 8.250 nan 0.000 0.451 10 F N -0.319 119.453 119.950 -0.295 0.000 2.565 10 F HA 0.464 4.989 4.527 -0.003 0.000 0.313 10 F C -0.283 175.405 175.800 -0.187 0.000 1.091 10 F CA -1.079 56.680 58.000 -0.402 0.000 0.915 10 F CB 1.961 40.579 39.000 -0.636 0.000 1.208 10 F HN -0.255 nan 8.300 nan 0.000 0.453 11 R N 2.082 122.622 120.500 0.067 0.000 2.594 11 R HA 0.708 5.046 4.340 -0.003 0.000 0.265 11 R C -2.180 174.237 176.300 0.195 0.000 1.070 11 R CA -0.557 55.606 56.100 0.105 0.000 0.909 11 R CB 1.428 31.743 30.300 0.024 0.000 1.243 11 R HN 0.656 nan 8.270 nan 0.000 0.455 12 I N 4.131 124.794 120.570 0.156 0.000 2.530 12 I HA 0.520 4.688 4.170 -0.003 0.000 0.297 12 I C -0.576 175.609 176.117 0.114 0.000 1.011 12 I CA -0.975 60.419 61.300 0.157 0.000 1.107 12 I CB 1.854 39.938 38.000 0.141 0.000 1.285 12 I HN 0.330 nan 8.210 nan 0.000 0.436 13 L N 5.156 126.451 121.223 0.119 0.000 2.438 13 L HA 0.424 4.762 4.340 -0.003 0.000 0.270 13 L C -0.471 176.459 176.870 0.099 0.000 0.972 13 L CA -0.722 54.171 54.840 0.088 0.000 0.831 13 L CB 2.284 44.380 42.059 0.061 0.000 1.273 13 L HN 0.551 nan 8.230 nan 0.000 0.405 14 K N 3.558 124.008 120.400 0.084 0.000 2.298 14 K HA 0.378 4.696 4.320 -0.003 0.000 0.280 14 K C -0.034 176.601 176.600 0.059 0.000 1.032 14 K CA -0.506 55.830 56.287 0.081 0.000 0.958 14 K CB 0.788 33.332 32.500 0.073 0.000 0.978 14 K HN 0.470 nan 8.250 nan 0.000 0.472 15 I N 3.440 124.046 120.570 0.060 0.000 2.989 15 I HA -0.250 3.918 4.170 -0.003 0.000 0.311 15 I C 1.411 177.543 176.117 0.025 0.000 1.221 15 I CA 1.738 63.064 61.300 0.042 0.000 1.449 15 I CB 0.079 38.104 38.000 0.042 0.000 1.325 15 I HN 1.116 nan 8.210 nan 0.000 0.557 16 G N 3.911 112.718 108.800 0.012 0.000 2.205 16 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.261 16 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.261 16 G C 0.227 175.125 174.900 -0.003 0.000 0.980 16 G CA 0.134 45.234 45.100 0.001 0.000 0.632 16 G HN 0.616 nan 8.290 nan 0.000 0.533 17 Q N 1.063 120.865 119.800 0.003 0.000 2.394 17 Q HA 0.592 4.930 4.340 -0.003 0.000 0.248 17 Q C 0.839 176.828 176.000 -0.018 0.000 0.992 17 Q CA 0.570 56.373 55.803 -0.001 0.000 0.888 17 Q CB 0.837 29.582 28.738 0.012 0.000 1.257 17 Q HN 0.746 nan 8.270 nan 0.000 0.462 18 S N 3.205 118.890 115.700 -0.024 0.000 2.617 18 S HA 0.745 5.213 4.470 -0.003 0.000 0.283 18 S C -0.526 174.045 174.600 -0.048 0.000 1.189 18 S CA -0.801 57.374 58.200 -0.041 0.000 1.036 18 S CB 0.965 64.141 63.200 -0.040 0.000 1.014 18 S HN 0.729 nan 8.310 nan 0.000 0.522 19 M N 1.956 121.513 119.600 -0.072 0.000 2.465 19 M HA 0.400 4.878 4.480 -0.003 0.000 0.284 19 M C -1.788 174.438 176.300 -0.124 0.000 1.212 19 M CA -0.208 55.038 55.300 -0.089 0.000 0.910 19 M CB 2.266 34.806 32.600 -0.100 0.000 1.725 19 M HN 0.816 nan 8.290 nan 0.000 0.477 20 T N 3.882 118.364 114.554 -0.120 0.000 2.841 20 T HA 0.662 5.009 4.350 -0.003 0.000 0.283 20 T C -1.009 173.597 174.700 -0.156 0.000 1.000 20 T CA -0.491 61.522 62.100 -0.146 0.000 0.977 20 T CB 1.453 70.262 68.868 -0.099 0.000 0.979 20 T HN 0.508 nan 8.240 nan 0.000 0.446 21 L N 3.394 124.478 121.223 -0.231 0.000 2.317 21 L HA 0.500 4.838 4.340 -0.003 0.000 0.281 21 L C 0.176 177.056 176.870 0.017 0.000 1.024 21 L CA -0.777 53.963 54.840 -0.167 0.000 0.810 21 L CB 1.379 43.195 42.059 -0.404 0.000 1.240 21 L HN 0.369 nan 8.230 nan 0.000 0.427 22 Q N 1.795 121.668 119.800 0.121 0.000 2.266 22 Q HA 0.514 4.852 4.340 -0.003 0.000 0.261 22 Q C -1.006 175.153 176.000 0.265 0.000 0.985 22 Q CA -0.382 55.524 55.803 0.171 0.000 0.873 22 Q CB 2.579 31.369 28.738 0.087 0.000 1.306 22 Q HN 0.703 nan 8.270 nan 0.000 0.447 23 c N 1.627 120.368 118.600 0.235 0.000 2.833 23 c HA 0.615 5.183 4.570 -0.003 0.000 0.383 23 c C -0.991 173.147 174.090 0.079 0.000 1.058 23 c CA -0.082 56.325 56.329 0.130 0.000 1.259 23 c CB 0.506 43.013 42.510 -0.005 0.000 1.726 23 c HN 0.824 nan 8.230 nan 0.000 0.484 24 T N 5.427 120.002 114.554 0.034 0.000 2.887 24 T HA 0.692 5.040 4.350 -0.003 0.000 0.288 24 T C -1.154 173.527 174.700 -0.032 0.000 1.021 24 T CA -0.385 61.720 62.100 0.010 0.000 1.000 24 T CB 1.791 70.664 68.868 0.008 0.000 1.034 24 T HN 0.886 nan 8.240 nan 0.000 0.467 25 Q N 1.893 121.654 119.800 -0.065 0.000 2.345 25 Q HA 0.306 4.644 4.340 -0.003 0.000 0.275 25 Q C -1.319 174.590 176.000 -0.152 0.000 1.063 25 Q CA -0.632 55.093 55.803 -0.131 0.000 0.819 25 Q CB 2.161 30.801 28.738 -0.164 0.000 1.356 25 Q HN 0.788 nan 8.270 nan 0.000 0.418 26 D N 2.882 123.166 120.400 -0.192 0.000 2.469 26 D HA 0.127 4.765 4.640 -0.003 0.000 0.215 26 D C 0.786 176.953 176.300 -0.222 0.000 1.154 26 D CA -0.002 53.898 54.000 -0.167 0.000 0.832 26 D CB 0.166 40.892 40.800 -0.123 0.000 1.008 26 D HN 0.540 nan 8.370 nan 0.000 0.506 27 M N 0.011 119.395 119.600 -0.360 0.000 2.494 27 M HA 0.149 4.627 4.480 -0.003 0.000 0.232 27 M C 0.192 176.310 176.300 -0.304 0.000 1.137 27 M CA -0.035 55.005 55.300 -0.433 0.000 1.012 27 M CB -0.391 31.682 32.600 -0.879 0.000 1.567 27 M HN -0.034 nan 8.290 nan 0.000 0.486 28 N N 1.261 119.821 118.700 -0.234 0.000 2.725 28 N HA -0.198 4.540 4.740 -0.003 0.000 0.249 28 N C -0.749 174.673 175.510 -0.147 0.000 1.103 28 N CA 0.047 52.997 53.050 -0.167 0.000 0.707 28 N CB -0.855 37.556 38.487 -0.126 0.000 1.043 28 N HN 0.611 nan 8.380 nan 0.000 0.553 29 H N -0.274 118.654 119.070 -0.238 0.000 2.683 29 H HA 0.043 4.597 4.556 -0.002 0.000 0.339 29 H C 1.195 176.319 175.328 -0.339 0.000 1.081 29 H CA -0.601 55.282 56.048 -0.275 0.000 1.432 29 H CB 1.073 30.746 29.762 -0.148 0.000 1.462 29 H HN 0.192 nan 8.280 nan 0.000 0.557 30 N N 1.619 120.061 118.700 -0.430 0.000 2.333 30 N HA -0.087 4.651 4.740 -0.003 0.000 0.178 30 N C -0.751 174.767 175.510 0.014 0.000 1.018 30 N CA 0.628 53.487 53.050 -0.319 0.000 0.882 30 N CB 0.373 38.521 38.487 -0.564 0.000 0.984 30 N HN 0.406 nan 8.380 nan 0.000 0.434 31 Y N 0.641 120.892 120.300 -0.081 0.000 2.326 31 Y HA 0.475 5.022 4.550 -0.005 0.000 0.337 31 Y C 0.206 175.824 175.900 -0.470 0.000 1.023 31 Y CA -0.709 57.244 58.100 -0.246 0.000 1.143 31 Y CB 0.248 38.671 38.460 -0.062 0.000 1.183 31 Y HN -0.141 nan 8.280 nan 0.000 0.485 32 M N 3.663 122.864 119.600 -0.665 0.000 2.591 32 M HA 0.575 5.053 4.480 -0.003 0.000 0.306 32 M C -1.659 174.116 176.300 -0.876 0.000 1.190 32 M CA -0.760 54.115 55.300 -0.708 0.000 0.889 32 M CB 2.890 35.138 32.600 -0.586 0.000 1.728 32 M HN 0.530 nan 8.290 nan 0.000 0.458 33 Y N -0.731 119.535 120.300 -0.057 0.000 2.534 33 Y HA 0.485 5.032 4.550 -0.005 0.000 0.345 33 Y C -1.520 174.306 175.900 -0.124 0.000 1.031 33 Y CA -0.795 57.295 58.100 -0.017 0.000 1.022 33 Y CB 1.551 39.898 38.460 -0.189 0.000 1.292 33 Y HN 0.657 nan 8.280 nan 0.000 0.459 34 W N 2.312 123.672 121.300 0.100 0.000 2.702 34 W HA 0.684 5.342 4.660 -0.003 0.000 0.331 34 W C -1.453 174.924 176.519 -0.236 0.000 1.049 34 W CA -0.604 56.757 57.345 0.027 0.000 1.230 34 W CB 1.528 31.017 29.460 0.048 0.000 1.408 34 W HN 0.418 nan 8.180 nan 0.000 0.492 35 Y N 1.232 121.878 120.300 0.577 0.000 2.638 35 Y HA 0.648 5.196 4.550 -0.004 0.000 0.339 35 Y C -0.063 175.954 175.900 0.194 0.000 1.084 35 Y CA -1.723 56.576 58.100 0.332 0.000 1.068 35 Y CB 1.964 40.617 38.460 0.322 0.000 1.294 35 Y HN 0.365 nan 8.280 nan 0.000 0.480 36 R N 0.888 121.466 120.500 0.131 0.000 2.837 36 R HA 0.726 5.064 4.340 -0.003 0.000 0.271 36 R C -1.736 174.507 176.300 -0.095 0.000 0.993 36 R CA -1.119 54.821 56.100 -0.267 0.000 0.931 36 R CB 2.521 32.373 30.300 -0.746 0.000 1.206 36 R HN 0.707 nan 8.270 nan 0.000 0.474 37 Q N 2.210 121.915 119.800 -0.159 0.000 2.334 37 Q HA 0.228 4.566 4.340 -0.003 0.000 0.249 37 Q C -1.553 174.395 176.000 -0.087 0.000 0.909 37 Q CA -0.706 55.062 55.803 -0.058 0.000 0.823 37 Q CB 1.859 30.625 28.738 0.047 0.000 1.353 37 Q HN 0.693 nan 8.270 nan 0.000 0.433 38 D N 4.815 125.185 120.400 -0.051 0.000 2.368 38 D HA 0.174 4.812 4.640 -0.003 0.000 0.240 38 D C -2.215 174.094 176.300 0.015 0.000 1.169 38 D CA -0.789 53.203 54.000 -0.012 0.000 0.906 38 D CB 0.430 41.236 40.800 0.010 0.000 1.187 38 D HN 0.387 nan 8.370 nan 0.000 0.435 39 P HA -0.008 nan 4.420 nan 0.000 0.257 39 P C 0.748 178.078 177.300 0.049 0.000 1.153 39 P CA 0.677 63.819 63.100 0.071 0.000 0.762 39 P CB 0.106 31.865 31.700 0.098 0.000 0.743 40 G N 2.322 111.148 108.800 0.043 0.000 2.187 40 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.261 40 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.261 40 G C 0.189 175.095 174.900 0.010 0.000 1.000 40 G CA 0.255 45.372 45.100 0.027 0.000 0.718 40 G HN 0.480 nan 8.290 nan 0.000 0.519 41 M N -0.644 118.958 119.600 0.002 0.000 2.852 41 M HA 0.665 5.143 4.480 -0.003 0.000 0.301 41 M C 1.193 177.475 176.300 -0.031 0.000 1.229 41 M CA -0.144 55.150 55.300 -0.010 0.000 0.832 41 M CB 0.661 33.260 32.600 -0.003 0.000 1.726 41 M HN 0.184 nan 8.290 nan 0.000 0.497 42 G N 0.513 109.290 108.800 -0.038 0.000 2.510 42 G HA2 0.610 4.568 3.960 -0.003 0.000 0.280 42 G HA3 0.610 4.568 3.960 -0.003 0.000 0.280 42 G C -0.807 174.048 174.900 -0.076 0.000 1.386 42 G CA -0.794 44.265 45.100 -0.069 0.000 1.047 42 G HN 0.547 nan 8.290 nan 0.000 0.527 43 L N 1.321 122.472 121.223 -0.120 0.000 2.264 43 L HA 0.325 4.663 4.340 -0.003 0.000 0.287 43 L C 0.007 176.870 176.870 -0.012 0.000 1.039 43 L CA -0.601 54.162 54.840 -0.129 0.000 0.829 43 L CB 1.057 42.883 42.059 -0.389 0.000 1.211 43 L HN 0.269 nan 8.230 nan 0.000 0.427 44 K N 3.449 123.908 120.400 0.098 0.000 2.143 44 K HA 0.443 4.760 4.320 -0.003 0.000 0.272 44 K C -0.626 176.176 176.600 0.337 0.000 1.001 44 K CA -0.970 55.408 56.287 0.153 0.000 0.915 44 K CB 2.713 35.261 32.500 0.080 0.000 1.047 44 K HN 0.259 nan 8.250 nan 0.000 0.458 45 L N 3.289 124.704 121.223 0.319 0.000 2.292 45 L HA 0.259 4.597 4.340 -0.003 0.000 0.284 45 L C 0.676 177.618 176.870 0.121 0.000 1.065 45 L CA 0.323 55.320 54.840 0.262 0.000 0.806 45 L CB 0.588 42.769 42.059 0.203 0.000 1.175 45 L HN 0.691 nan 8.230 nan 0.000 0.431 46 I N 3.959 124.583 120.570 0.089 0.000 2.729 46 I HA 0.139 4.307 4.170 -0.003 0.000 0.256 46 I C -0.512 175.654 176.117 0.082 0.000 1.115 46 I CA 0.242 61.566 61.300 0.040 0.000 1.446 46 I CB 0.236 38.183 38.000 -0.087 0.000 1.176 46 I HN 0.489 nan 8.210 nan 0.000 0.446 47 Y N -0.957 119.460 120.300 0.194 0.000 2.620 47 Y HA 0.385 4.933 4.550 -0.004 0.000 0.331 47 Y C -1.095 175.103 175.900 0.497 0.000 1.173 47 Y CA -1.525 56.744 58.100 0.281 0.000 1.076 47 Y CB 1.545 40.103 38.460 0.164 0.000 1.336 47 Y HN 0.081 nan 8.280 nan 0.000 0.459 48 Y N -0.532 120.100 120.300 0.553 0.000 2.705 48 Y HA 0.820 5.368 4.550 -0.004 0.000 0.332 48 Y C -1.535 174.381 175.900 0.026 0.000 1.221 48 Y CA -1.248 57.019 58.100 0.278 0.000 1.059 48 Y CB 1.854 40.411 38.460 0.162 0.000 1.298 48 Y HN 0.488 nan 8.280 nan 0.000 0.459 49 S N 0.850 116.206 115.700 -0.574 0.000 2.649 49 S HA 0.436 4.904 4.470 -0.003 0.000 0.274 49 S C -0.429 173.894 174.600 -0.462 0.000 1.176 49 S CA -0.160 57.650 58.200 -0.651 0.000 0.988 49 S CB 1.014 63.634 63.200 -0.967 0.000 1.071 49 S HN 1.537 nan 8.310 nan 0.000 0.478 50 V N 2.159 121.881 119.914 -0.319 0.000 3.649 50 V HA 0.725 4.843 4.120 -0.003 0.000 0.275 50 V C 0.998 177.121 176.094 0.049 0.000 1.281 50 V CA 0.779 62.992 62.300 -0.144 0.000 1.143 50 V CB -0.676 30.989 31.823 -0.263 0.000 0.892 50 V HN 1.135 nan 8.190 nan 0.000 0.441 51 G N -0.952 107.802 108.800 -0.076 0.000 2.320 51 G HA2 0.558 4.516 3.960 -0.003 0.000 0.296 51 G HA3 0.558 4.516 3.960 -0.003 0.000 0.296 51 G C -0.625 174.221 174.900 -0.091 0.000 1.306 51 G CA -0.379 44.685 45.100 -0.061 0.000 0.836 51 G HN 0.804 nan 8.290 nan 0.000 0.517 52 A N -0.858 121.921 122.820 -0.069 0.000 2.531 52 A HA 0.550 4.868 4.320 -0.003 0.000 0.236 52 A C 1.873 179.435 177.584 -0.037 0.000 1.062 52 A CA 1.819 53.827 52.037 -0.048 0.000 0.760 52 A CB -0.338 18.638 19.000 -0.040 0.000 0.995 52 A HN 2.865 nan 8.150 nan 0.000 0.501 53 G N 0.794 109.580 108.800 -0.024 0.000 2.196 53 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.268 53 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.268 53 G C 0.128 175.012 174.900 -0.026 0.000 0.975 53 G CA 0.886 45.975 45.100 -0.018 0.000 0.648 53 G HN 0.941 nan 8.290 nan 0.000 0.538 54 I N 1.800 122.342 120.570 -0.047 0.000 2.382 54 I HA 0.567 4.735 4.170 -0.003 0.000 0.286 54 I C 0.291 176.344 176.117 -0.107 0.000 1.002 54 I CA -0.128 61.130 61.300 -0.070 0.000 1.135 54 I CB 2.043 39.993 38.000 -0.082 0.000 1.288 54 I HN 0.238 nan 8.210 nan 0.000 0.448 55 T N 0.890 115.396 114.554 -0.079 0.000 2.900 55 T HA 0.616 4.964 4.350 -0.003 0.000 0.303 55 T C -1.229 173.436 174.700 -0.059 0.000 1.142 55 T CA -0.914 61.147 62.100 -0.065 0.000 1.007 55 T CB 2.703 71.608 68.868 0.061 0.000 1.156 55 T HN 0.360 nan 8.240 nan 0.000 0.490 56 D N 0.902 121.249 120.400 -0.089 0.000 2.947 56 D HA 0.287 4.925 4.640 -0.003 0.000 0.224 56 D C -0.760 175.587 176.300 0.078 0.000 1.230 56 D CA -0.712 53.248 54.000 -0.067 0.000 0.871 56 D CB 2.439 43.079 40.800 -0.266 0.000 1.671 56 D HN 0.574 nan 8.370 nan 0.000 0.507 57 K N 0.489 120.897 120.400 0.014 0.000 2.469 57 K HA 0.400 4.718 4.320 -0.003 0.000 0.274 57 K C 0.903 177.468 176.600 -0.059 0.000 0.983 57 K CA -0.138 55.990 56.287 -0.265 0.000 0.974 57 K CB 0.659 33.058 32.500 -0.170 0.000 0.913 57 K HN 0.419 nan 8.250 nan 0.000 0.493 58 G N 0.549 109.265 108.800 -0.141 0.000 2.714 58 G HA2 -0.016 3.942 3.960 -0.003 0.000 0.197 58 G HA3 -0.016 3.942 3.960 -0.003 0.000 0.197 58 G C 0.174 175.082 174.900 0.014 0.000 1.449 58 G CA -0.306 44.824 45.100 0.050 0.000 1.065 58 G HN 0.764 nan 8.290 nan 0.000 0.575 59 E N -1.315 118.907 120.200 0.038 0.000 2.371 59 E HA 0.026 4.374 4.350 -0.003 0.000 0.194 59 E C 0.637 177.253 176.600 0.027 0.000 1.012 59 E CA 0.433 56.853 56.400 0.032 0.000 0.860 59 E CB 0.224 29.951 29.700 0.045 0.000 0.811 59 E HN 0.262 nan 8.360 nan 0.000 0.502 60 V N -1.985 117.945 119.914 0.026 0.000 2.570 60 V HA 0.311 4.429 4.120 -0.003 0.000 0.271 60 V C -2.488 173.663 176.094 0.096 0.000 1.005 60 V CA -1.173 61.165 62.300 0.063 0.000 1.111 60 V CB 0.862 32.748 31.823 0.105 0.000 1.259 60 V HN -0.096 nan 8.190 nan 0.000 0.571 61 P HA -0.020 nan 4.420 nan 0.000 0.221 61 P C 0.540 177.980 177.300 0.233 0.000 1.150 61 P CA 0.716 63.784 63.100 -0.053 0.000 0.800 61 P CB -0.032 31.418 31.700 -0.416 0.000 0.787 62 N N 0.955 119.730 118.700 0.126 0.000 2.131 62 N HA -0.027 4.711 4.740 -0.003 0.000 0.276 62 N C 1.570 177.017 175.510 -0.106 0.000 1.295 62 N CA 1.939 55.016 53.050 0.046 0.000 0.818 62 N CB -0.324 38.177 38.487 0.023 0.000 1.049 62 N HN 0.245 nan 8.380 nan 0.000 0.484 63 G N 1.436 110.145 108.800 -0.153 0.000 2.184 63 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.264 63 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.264 63 G C -0.509 174.124 174.900 -0.446 0.000 0.975 63 G CA 0.264 45.161 45.100 -0.337 0.000 0.642 63 G HN 0.627 nan 8.290 nan 0.000 0.536 64 Y N 0.200 120.558 120.300 0.097 0.000 2.446 64 Y HA 0.650 5.198 4.550 -0.003 0.000 0.338 64 Y C 0.540 176.510 175.900 0.117 0.000 1.055 64 Y CA -0.980 57.176 58.100 0.094 0.000 1.101 64 Y CB 1.627 40.190 38.460 0.171 0.000 1.221 64 Y HN 0.163 nan 8.280 nan 0.000 0.460 65 N N 0.232 118.962 118.700 0.051 0.000 2.312 65 N HA 0.802 5.539 4.740 -0.003 0.000 0.296 65 N C -1.878 173.360 175.510 -0.453 0.000 1.193 65 N CA -0.727 52.204 53.050 -0.198 0.000 0.773 65 N CB 2.527 40.933 38.487 -0.135 0.000 1.435 65 N HN 0.299 nan 8.380 nan 0.000 0.484 66 V N 0.312 119.856 119.914 -0.617 0.000 3.120 66 V HA 0.724 4.842 4.120 -0.003 0.000 0.303 66 V C -1.437 174.464 176.094 -0.322 0.000 1.238 66 V CA -0.387 61.558 62.300 -0.591 0.000 1.008 66 V CB 2.161 33.462 31.823 -0.870 0.000 1.064 66 V HN 0.902 nan 8.190 nan 0.000 0.434 67 S N 3.586 119.177 115.700 -0.183 0.000 2.564 67 S HA 0.861 5.329 4.470 -0.003 0.000 0.274 67 S C -1.034 173.676 174.600 0.182 0.000 1.124 67 S CA -0.928 57.268 58.200 -0.007 0.000 0.869 67 S CB 2.345 65.526 63.200 -0.032 0.000 1.105 67 S HN 0.845 nan 8.310 nan 0.000 0.472 68 R N 1.170 121.773 120.500 0.171 0.000 2.734 68 R HA 0.398 4.736 4.340 -0.003 0.000 0.268 68 R C 0.452 176.785 176.300 0.055 0.000 1.785 68 R CA 0.258 56.461 56.100 0.172 0.000 1.461 68 R CB 0.254 30.626 30.300 0.120 0.000 1.308 68 R HN 0.832 nan 8.270 nan 0.000 0.586 69 S N -0.478 115.248 115.700 0.042 0.000 2.603 69 S HA 0.046 4.514 4.470 -0.003 0.000 0.220 69 S C 0.676 175.276 174.600 0.000 0.000 0.967 69 S CA 0.529 58.737 58.200 0.012 0.000 0.920 69 S CB -0.039 63.165 63.200 0.007 0.000 0.773 69 S HN 0.594 nan 8.310 nan 0.000 0.529 70 T N -3.583 110.972 114.554 0.002 0.000 2.841 70 T HA 0.464 4.812 4.350 -0.003 0.000 0.296 70 T C 0.529 175.207 174.700 -0.036 0.000 1.166 70 T CA -0.370 61.720 62.100 -0.017 0.000 1.007 70 T CB 1.129 69.991 68.868 -0.011 0.000 1.253 70 T HN -0.131 nan 8.240 nan 0.000 0.511 71 T N 0.556 115.075 114.554 -0.058 0.000 3.023 71 T HA 0.047 4.395 4.350 -0.003 0.000 0.266 71 T C 1.444 176.095 174.700 -0.082 0.000 1.093 71 T CA 1.220 63.267 62.100 -0.088 0.000 1.129 71 T CB -0.215 68.585 68.868 -0.113 0.000 0.899 71 T HN 0.691 nan 8.240 nan 0.000 0.491 72 E N 1.085 121.251 120.200 -0.056 0.000 2.076 72 E HA 0.068 4.416 4.350 -0.003 0.000 0.190 72 E C 0.542 177.135 176.600 -0.012 0.000 0.979 72 E CA 0.780 57.151 56.400 -0.049 0.000 0.807 72 E CB 0.228 29.904 29.700 -0.038 0.000 0.761 72 E HN 0.369 nan 8.360 nan 0.000 0.454 73 D N -0.987 119.430 120.400 0.029 0.000 2.498 73 D HA 0.222 4.860 4.640 -0.003 0.000 0.247 73 D C -1.318 175.108 176.300 0.210 0.000 1.070 73 D CA -0.524 53.533 54.000 0.094 0.000 0.842 73 D CB 1.636 42.478 40.800 0.070 0.000 1.361 73 D HN -0.078 nan 8.370 nan 0.000 0.484 74 F N 3.909 123.889 119.950 0.050 0.000 2.931 74 F HA 0.314 4.840 4.527 -0.002 0.000 0.375 74 F C -2.685 173.304 175.800 0.316 0.000 1.243 74 F CA -2.386 55.684 58.000 0.116 0.000 1.206 74 F CB 1.263 40.295 39.000 0.052 0.000 1.643 74 F HN -0.037 nan 8.300 nan 0.000 0.593 75 P HA 0.194 nan 4.420 nan 0.000 0.276 75 P C -0.774 176.387 177.300 -0.233 0.000 1.235 75 P CA -0.210 62.908 63.100 0.030 0.000 0.772 75 P CB 1.162 32.847 31.700 -0.024 0.000 0.871 76 L N 4.367 125.330 121.223 -0.433 0.000 2.292 76 L HA 0.486 4.824 4.340 -0.003 0.000 0.284 76 L C 0.206 176.785 176.870 -0.485 0.000 1.065 76 L CA -0.334 54.024 54.840 -0.803 0.000 0.806 76 L CB 0.481 41.524 42.059 -1.694 0.000 1.175 76 L HN 0.269 nan 8.230 nan 0.000 0.431 77 R N 4.578 124.877 120.500 -0.335 0.000 2.393 77 R HA 0.649 4.987 4.340 -0.003 0.000 0.315 77 R C -1.822 174.399 176.300 -0.130 0.000 0.952 77 R CA -0.569 55.404 56.100 -0.211 0.000 0.842 77 R CB 0.973 31.175 30.300 -0.164 0.000 1.163 77 R HN 0.647 nan 8.270 nan 0.000 0.450 78 L N 4.641 125.788 121.223 -0.127 0.000 2.262 78 L HA 0.313 4.651 4.340 -0.003 0.000 0.288 78 L C 0.909 177.718 176.870 -0.101 0.000 1.035 78 L CA -0.046 54.733 54.840 -0.101 0.000 0.820 78 L CB 1.765 43.763 42.059 -0.102 0.000 1.204 78 L HN 0.763 nan 8.230 nan 0.000 0.424 79 E N 2.716 122.856 120.200 -0.100 0.000 2.102 79 E HA 0.090 4.438 4.350 -0.003 0.000 0.190 79 E C -0.073 176.488 176.600 -0.065 0.000 0.971 79 E CA 0.866 57.221 56.400 -0.075 0.000 0.821 79 E CB 0.386 30.047 29.700 -0.065 0.000 0.777 79 E HN 0.282 nan 8.360 nan 0.000 0.460 80 L N 1.020 122.196 121.223 -0.078 0.000 2.462 80 L HA 0.304 4.642 4.340 -0.003 0.000 0.255 80 L C -0.739 176.094 176.870 -0.061 0.000 1.076 80 L CA -0.393 54.412 54.840 -0.058 0.000 0.920 80 L CB 1.372 43.399 42.059 -0.053 0.000 1.214 80 L HN -0.123 nan 8.230 nan 0.000 0.472 81 A N 2.583 125.379 122.820 -0.040 0.000 2.553 81 A HA 0.530 4.848 4.320 -0.003 0.000 0.258 81 A C 0.453 178.036 177.584 -0.002 0.000 1.069 81 A CA 0.736 52.761 52.037 -0.019 0.000 0.767 81 A CB -0.181 18.822 19.000 0.005 0.000 0.997 81 A HN 0.705 nan 8.150 nan 0.000 0.512 82 A N 4.482 127.302 122.820 0.000 0.000 2.401 82 A HA 0.793 5.111 4.320 -0.003 0.000 0.310 82 A C -1.849 175.766 177.584 0.053 0.000 1.075 82 A CA -1.776 50.273 52.037 0.019 0.000 0.746 82 A CB 1.064 20.063 19.000 -0.002 0.000 1.277 82 A HN 0.462 nan 8.150 nan 0.000 0.425 83 P HA -0.166 nan 4.420 nan 0.000 0.220 83 P C 1.428 178.789 177.300 0.102 0.000 1.144 83 P CA 1.998 65.155 63.100 0.095 0.000 0.800 83 P CB 0.116 31.867 31.700 0.085 0.000 0.772 84 S N -1.404 114.344 115.700 0.081 0.000 2.595 84 S HA -0.132 4.336 4.470 -0.003 0.000 0.235 84 S C 1.563 176.232 174.600 0.116 0.000 0.974 84 S CA 0.712 58.963 58.200 0.084 0.000 0.942 84 S CB -0.921 62.315 63.200 0.060 0.000 0.766 84 S HN 0.296 nan 8.310 nan 0.000 0.536 85 Q N 0.788 120.675 119.800 0.146 0.000 2.319 85 Q HA 0.142 4.480 4.340 -0.003 0.000 0.202 85 Q C -0.284 175.875 176.000 0.264 0.000 0.896 85 Q CA 0.044 55.993 55.803 0.244 0.000 0.942 85 Q CB 0.257 29.151 28.738 0.259 0.000 1.083 85 Q HN 0.418 nan 8.270 nan 0.000 0.510 86 T N 1.063 115.732 114.554 0.192 0.000 3.416 86 T HA 0.134 4.482 4.350 -0.003 0.000 0.247 86 T C -0.205 174.576 174.700 0.136 0.000 0.973 86 T CA 0.158 62.375 62.100 0.195 0.000 1.166 86 T CB -0.153 68.835 68.868 0.199 0.000 1.040 86 T HN 0.033 nan 8.240 nan 0.000 0.746 87 S N 1.844 117.620 115.700 0.127 0.000 2.651 87 S HA 0.634 5.102 4.470 -0.003 0.000 0.279 87 S C -0.642 173.857 174.600 -0.168 0.000 1.148 87 S CA -0.818 57.327 58.200 -0.092 0.000 0.837 87 S CB 1.354 64.367 63.200 -0.311 0.000 1.138 87 S HN 0.242 nan 8.310 nan 0.000 0.478 88 V N 3.249 122.911 119.914 -0.419 0.000 2.461 88 V HA 0.413 4.531 4.120 -0.003 0.000 0.275 88 V C -1.219 174.473 176.094 -0.670 0.000 1.047 88 V CA -0.265 61.571 62.300 -0.773 0.000 0.955 88 V CB -0.121 31.002 31.823 -1.165 0.000 0.988 88 V HN 0.747 nan 8.190 nan 0.000 0.471 89 Y N 4.394 124.307 120.300 -0.644 0.000 2.341 89 Y HA 0.681 5.229 4.550 -0.004 0.000 0.337 89 Y C -0.320 175.388 175.900 -0.321 0.000 1.014 89 Y CA -1.021 56.911 58.100 -0.280 0.000 1.111 89 Y CB 1.450 39.852 38.460 -0.096 0.000 1.194 89 Y HN 0.491 nan 8.280 nan 0.000 0.462 90 F N 1.742 121.960 119.950 0.446 0.000 2.495 90 F HA 0.522 5.047 4.527 -0.003 0.000 0.327 90 F C -0.256 175.776 175.800 0.387 0.000 1.103 90 F CA -1.080 57.167 58.000 0.412 0.000 0.949 90 F CB 1.403 40.601 39.000 0.330 0.000 1.142 90 F HN 0.421 nan 8.300 nan 0.000 0.457 91 c N 3.517 122.229 118.600 0.187 0.000 2.322 91 c HA 0.941 5.509 4.570 -0.003 0.000 0.324 91 c C -0.234 173.852 174.090 -0.006 0.000 1.284 91 c CA -0.177 55.913 56.329 -0.398 0.000 1.606 91 c CB -0.767 41.055 42.510 -1.147 0.000 2.251 91 c HN 0.940 nan 8.230 nan 0.000 0.502 92 A N 4.226 127.026 122.820 -0.034 0.000 2.423 92 A HA 0.963 5.281 4.320 -0.003 0.000 0.304 92 A C -0.440 177.208 177.584 0.106 0.000 1.104 92 A CA -0.164 51.807 52.037 -0.110 0.000 0.757 92 A CB 1.683 20.340 19.000 -0.571 0.000 1.313 92 A HN 1.684 nan 8.150 nan 0.000 0.423 93 S N -0.248 115.549 115.700 0.162 0.000 2.564 93 S HA 0.914 5.382 4.470 -0.003 0.000 0.274 93 S C -0.524 174.324 174.600 0.413 0.000 1.124 93 S CA 0.282 58.650 58.200 0.280 0.000 0.869 93 S CB 1.722 65.036 63.200 0.191 0.000 1.105 93 S HN 2.388 nan 8.310 nan 0.000 0.472 94 T N -0.642 114.066 114.554 0.256 0.000 2.718 94 T HA 0.609 4.957 4.350 -0.003 0.000 0.306 94 T C -0.797 173.678 174.700 -0.375 0.000 1.485 94 T CA -0.377 61.593 62.100 -0.217 0.000 0.997 94 T CB 1.111 69.999 68.868 0.034 0.000 1.504 94 T HN 1.013 nan 8.240 nan 0.000 0.497 95 Y N -0.647 119.214 120.300 -0.732 0.000 3.324 95 Y HA 0.403 4.953 4.550 -0.001 0.000 0.187 95 Y C 2.141 177.712 175.900 -0.549 0.000 0.920 95 Y CA 0.840 58.450 58.100 -0.816 0.000 1.710 95 Y CB -0.008 37.937 38.460 -0.858 0.000 1.461 95 Y HN 0.880 nan 8.280 nan 0.000 0.360 96 H N -0.952 117.933 119.070 -0.308 0.000 2.516 96 H HA 0.383 4.937 4.556 -0.003 0.000 0.284 96 H C 1.286 176.525 175.328 -0.148 0.000 0.999 96 H CA 0.775 56.662 56.048 -0.268 0.000 1.303 96 H CB 1.040 30.725 29.762 -0.128 0.000 1.452 96 H HN 0.465 nan 8.280 nan 0.000 0.530 97 G N -0.636 108.176 108.800 0.019 0.000 3.246 97 G HA2 0.018 3.975 3.960 -0.003 0.000 0.160 97 G HA3 0.018 3.975 3.960 -0.003 0.000 0.160 97 G C -0.319 174.581 174.900 0.001 0.000 1.458 97 G CA -0.235 44.873 45.100 0.013 0.000 1.139 97 G HN 0.128 nan 8.290 nan 0.000 0.750 98 T N 1.541 116.118 114.554 0.038 0.000 2.946 98 T HA 0.448 4.796 4.350 -0.003 0.000 0.311 98 T C 0.594 175.304 174.700 0.016 0.000 1.063 98 T CA 0.578 62.674 62.100 -0.007 0.000 1.139 98 T CB 1.080 69.925 68.868 -0.038 0.000 0.994 98 T HN 0.657 nan 8.240 nan 0.000 0.547 99 G N 1.603 110.334 108.800 -0.114 0.000 2.338 99 G HA2 0.530 4.488 3.960 -0.003 0.000 0.298 99 G HA3 0.530 4.488 3.960 -0.003 0.000 0.298 99 G C -1.283 173.484 174.900 -0.221 0.000 1.140 99 G CA -0.541 44.495 45.100 -0.107 0.000 0.860 99 G HN 0.674 nan 8.290 nan 0.000 0.470 100 Y N 0.690 120.953 120.300 -0.062 0.000 2.393 100 Y HA 0.558 5.106 4.550 -0.005 0.000 0.341 100 Y C -0.336 175.484 175.900 -0.134 0.000 0.988 100 Y CA -0.645 57.448 58.100 -0.012 0.000 1.078 100 Y CB 2.370 40.869 38.460 0.064 0.000 1.203 100 Y HN 0.442 nan 8.280 nan 0.000 0.453 101 F N 1.002 121.053 119.950 0.168 0.000 2.495 101 F HA 0.597 5.122 4.527 -0.003 0.000 0.327 101 F C 0.875 176.768 175.800 0.154 0.000 1.103 101 F CA -0.855 57.225 58.000 0.133 0.000 0.949 101 F CB 1.638 40.651 39.000 0.022 0.000 1.142 101 F HN 0.624 nan 8.300 nan 0.000 0.457 102 G N 1.439 110.452 108.800 0.355 0.000 2.683 102 G HA2 0.082 4.040 3.960 -0.003 0.000 0.260 102 G HA3 0.082 4.040 3.960 -0.003 0.000 0.260 102 G C 0.444 175.544 174.900 0.334 0.000 1.238 102 G CA -0.382 44.874 45.100 0.260 0.000 0.934 102 G HN 0.789 nan 8.290 nan 0.000 0.534 103 E N -0.088 120.259 120.200 0.244 0.000 2.502 103 E HA 0.227 4.575 4.350 -0.003 0.000 0.194 103 E C 1.332 178.126 176.600 0.323 0.000 1.062 103 E CA 0.516 57.073 56.400 0.261 0.000 0.867 103 E CB -0.044 29.748 29.700 0.153 0.000 0.888 103 E HN 0.883 nan 8.360 nan 0.000 0.510 104 G N 0.826 109.756 108.800 0.216 0.000 2.746 104 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.685 104 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.685 104 G C -0.467 174.355 174.900 -0.129 0.000 1.350 104 G CA -0.470 44.502 45.100 -0.213 0.000 0.837 104 G HN 0.096 nan 8.290 nan 0.000 0.564 105 S N 0.259 115.757 115.700 -0.337 0.000 2.776 105 S HA 0.432 4.900 4.470 -0.003 0.000 0.284 105 S C -0.425 174.044 174.600 -0.218 0.000 1.160 105 S CA -0.545 57.564 58.200 -0.152 0.000 1.051 105 S CB 0.939 64.090 63.200 -0.083 0.000 1.037 105 S HN 0.574 nan 8.310 nan 0.000 0.485 106 W N 4.666 125.708 121.300 -0.430 0.000 2.585 106 W HA 0.257 4.915 4.660 -0.003 0.000 0.337 106 W C -0.343 176.086 176.519 -0.150 0.000 1.226 106 W CA -0.461 56.721 57.345 -0.271 0.000 1.463 106 W CB 0.234 29.479 29.460 -0.358 0.000 1.458 106 W HN 0.389 nan 8.180 nan 0.000 0.458 107 L N 4.281 125.590 121.223 0.143 0.000 2.272 107 L HA 0.365 4.703 4.340 -0.003 0.000 0.289 107 L C 0.004 177.037 176.870 0.272 0.000 1.032 107 L CA 0.209 55.157 54.840 0.180 0.000 0.810 107 L CB 1.235 43.368 42.059 0.123 0.000 1.205 107 L HN 0.084 nan 8.230 nan 0.000 0.422 108 T N 3.926 118.660 114.554 0.300 0.000 2.786 108 T HA 0.414 4.762 4.350 -0.003 0.000 0.283 108 T C -0.379 174.450 174.700 0.214 0.000 0.992 108 T CA -0.346 61.903 62.100 0.247 0.000 0.954 108 T CB 1.575 70.533 68.868 0.149 0.000 0.934 108 T HN 0.219 nan 8.240 nan 0.000 0.440 109 V N 4.647 124.686 119.914 0.209 0.000 2.439 109 V HA 0.688 4.806 4.120 -0.003 0.000 0.282 109 V C 0.359 176.584 176.094 0.218 0.000 1.039 109 V CA -0.757 61.653 62.300 0.183 0.000 0.913 109 V CB 1.168 33.076 31.823 0.142 0.000 0.983 109 V HN 0.771 nan 8.190 nan 0.000 0.460 110 V N 1.184 121.221 119.914 0.205 0.000 3.046 110 V HA 0.581 4.699 4.120 -0.003 0.000 0.316 110 V C 0.694 176.872 176.094 0.141 0.000 1.104 110 V CA -0.603 61.828 62.300 0.219 0.000 1.006 110 V CB 1.946 33.934 31.823 0.276 0.000 1.058 110 V HN 0.729 nan 8.190 nan 0.000 0.440 111 E N 1.063 121.332 120.200 0.113 0.000 2.046 111 E HA -0.019 4.329 4.350 -0.003 0.000 0.190 111 E C 0.202 176.845 176.600 0.071 0.000 0.982 111 E CA 1.699 58.145 56.400 0.076 0.000 0.800 111 E CB 0.203 29.935 29.700 0.053 0.000 0.756 111 E HN 0.990 nan 8.360 nan 0.000 0.449 112 D N -1.830 118.620 120.400 0.084 0.000 2.626 112 D HA 0.038 4.676 4.640 -0.003 0.000 0.278 112 D C 0.476 176.851 176.300 0.124 0.000 1.211 112 D CA -0.511 53.539 54.000 0.082 0.000 0.903 112 D CB 0.768 41.595 40.800 0.044 0.000 1.408 112 D HN -0.077 nan 8.370 nan 0.000 0.454 113 L N 0.339 121.643 121.223 0.135 0.000 2.551 113 L HA -0.027 4.311 4.340 -0.003 0.000 0.228 113 L C 1.975 179.003 176.870 0.262 0.000 1.153 113 L CA 0.286 55.256 54.840 0.218 0.000 0.851 113 L CB -0.713 41.502 42.059 0.260 0.000 0.959 113 L HN 0.376 nan 8.230 nan 0.000 0.451 114 N N 0.809 119.591 118.700 0.137 0.000 2.364 114 N HA -0.170 4.568 4.740 -0.003 0.000 0.183 114 N C 1.631 177.187 175.510 0.077 0.000 1.022 114 N CA 1.094 54.187 53.050 0.072 0.000 0.883 114 N CB 0.161 38.655 38.487 0.012 0.000 0.965 114 N HN 0.099 nan 8.380 nan 0.000 0.438 115 K N -0.614 119.889 120.400 0.171 0.000 2.365 115 K HA 0.119 4.437 4.320 -0.003 0.000 0.199 115 K C -0.143 176.736 176.600 0.465 0.000 1.045 115 K CA 0.088 56.527 56.287 0.255 0.000 0.962 115 K CB 0.131 32.714 32.500 0.137 0.000 0.759 115 K HN -0.058 nan 8.250 nan 0.000 0.469 116 V N 2.098 122.202 119.914 0.317 0.000 2.488 116 V HA 0.224 4.342 4.120 -0.003 0.000 0.277 116 V C -0.467 175.653 176.094 0.042 0.000 1.046 116 V CA -0.102 62.414 62.300 0.359 0.000 0.986 116 V CB 0.125 32.104 31.823 0.261 0.000 0.989 116 V HN -0.023 nan 8.190 nan 0.000 0.475 117 F N 6.116 126.239 119.950 0.288 0.000 2.569 117 F HA 0.578 5.103 4.527 -0.004 0.000 0.312 117 F C -2.304 173.357 175.800 -0.231 0.000 1.109 117 F CA -2.131 55.917 58.000 0.080 0.000 0.919 117 F CB 2.773 41.840 39.000 0.111 0.000 1.211 117 F HN 0.315 nan 8.300 nan 0.000 0.446 118 P HA 0.288 nan 4.420 nan 0.000 0.278 118 P C -2.835 174.198 177.300 -0.446 0.000 1.266 118 P CA -1.932 60.544 63.100 -1.041 0.000 0.807 118 P CB 0.586 31.898 31.700 -0.647 0.000 1.094 119 P HA 0.268 nan 4.420 nan 0.000 0.278 119 P C -0.490 176.775 177.300 -0.058 0.000 1.238 119 P CA 0.001 63.050 63.100 -0.085 0.000 0.794 119 P CB 0.799 32.363 31.700 -0.227 0.000 0.955 120 E N 0.563 120.783 120.200 0.033 0.000 2.249 120 E HA 0.394 4.742 4.350 -0.003 0.000 0.280 120 E C -0.732 175.885 176.600 0.029 0.000 1.016 120 E CA -0.882 55.528 56.400 0.017 0.000 0.830 120 E CB 1.276 30.996 29.700 0.034 0.000 1.081 120 E HN 0.163 nan 8.360 nan 0.000 0.395 121 V N 2.195 122.109 119.914 -0.001 0.000 2.487 121 V HA 0.706 4.824 4.120 -0.003 0.000 0.298 121 V C -0.427 175.674 176.094 0.011 0.000 1.028 121 V CA -0.573 61.725 62.300 -0.004 0.000 0.860 121 V CB 1.425 33.211 31.823 -0.062 0.000 0.991 121 V HN 0.769 nan 8.190 nan 0.000 0.427 122 A N 4.272 127.128 122.820 0.060 0.000 2.454 122 A HA 0.946 5.264 4.320 -0.003 0.000 0.302 122 A C -1.316 176.326 177.584 0.095 0.000 1.079 122 A CA -0.628 51.427 52.037 0.030 0.000 0.731 122 A CB 2.218 21.235 19.000 0.028 0.000 1.299 122 A HN 0.635 nan 8.150 nan 0.000 0.413 123 V N 1.572 121.466 119.914 -0.033 0.000 2.531 123 V HA 0.533 4.651 4.120 -0.003 0.000 0.301 123 V C -1.395 174.672 176.094 -0.044 0.000 1.034 123 V CA -0.263 62.105 62.300 0.113 0.000 0.865 123 V CB 1.223 33.125 31.823 0.132 0.000 0.995 123 V HN 0.702 nan 8.190 nan 0.000 0.424 124 F N 2.117 122.110 119.950 0.071 0.000 2.436 124 F HA 0.503 5.028 4.527 -0.003 0.000 0.340 124 F C 0.793 176.554 175.800 -0.065 0.000 1.113 124 F CA -0.760 57.251 58.000 0.018 0.000 1.022 124 F CB 1.308 40.311 39.000 0.006 0.000 1.128 124 F HN 0.460 nan 8.300 nan 0.000 0.466 125 E N 4.276 124.505 120.200 0.049 0.000 2.366 125 E HA 0.190 4.538 4.350 -0.003 0.000 0.266 125 E C -2.153 174.273 176.600 -0.291 0.000 1.051 125 E CA -1.784 54.513 56.400 -0.172 0.000 0.884 125 E CB 0.182 29.929 29.700 0.078 0.000 1.006 125 E HN 0.241 nan 8.360 nan 0.000 0.417 126 P HA -0.091 nan 4.420 nan 0.000 0.266 126 P C -0.446 176.705 177.300 -0.249 0.000 1.193 126 P CA 0.077 62.875 63.100 -0.504 0.000 0.770 126 P CB 0.581 31.790 31.700 -0.819 0.000 0.836 127 S N 1.019 116.633 115.700 -0.143 0.000 2.545 127 S HA 0.092 4.559 4.470 -0.003 0.000 0.275 127 S C 1.178 175.760 174.600 -0.030 0.000 1.299 127 S CA -0.265 57.902 58.200 -0.056 0.000 1.048 127 S CB 0.637 63.813 63.200 -0.040 0.000 0.938 127 S HN 0.328 nan 8.310 nan 0.000 0.496 128 E N 2.994 123.205 120.200 0.018 0.000 2.204 128 E HA -0.030 4.318 4.350 -0.003 0.000 0.195 128 E C 2.134 178.755 176.600 0.036 0.000 0.990 128 E CA 1.366 57.792 56.400 0.043 0.000 0.821 128 E CB -0.405 29.333 29.700 0.064 0.000 0.750 128 E HN 0.853 nan 8.360 nan 0.000 0.477 129 A N 0.748 123.581 122.820 0.022 0.000 1.902 129 A HA -0.269 4.049 4.320 -0.003 0.000 0.217 129 A C 2.127 179.733 177.584 0.037 0.000 1.181 129 A CA 1.734 53.785 52.037 0.023 0.000 0.623 129 A CB -0.490 18.508 19.000 -0.002 0.000 0.818 129 A HN 0.327 nan 8.150 nan 0.000 0.443 130 E N -0.340 119.865 120.200 0.009 0.000 2.110 130 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 130 E C 1.868 178.484 176.600 0.028 0.000 0.988 130 E CA 1.127 57.533 56.400 0.010 0.000 0.804 130 E CB -0.193 29.482 29.700 -0.043 0.000 0.745 130 E HN 0.670 nan 8.360 nan 0.000 0.458 131 I N 0.201 120.783 120.570 0.021 0.000 2.202 131 I HA -0.230 3.938 4.170 -0.003 0.000 0.242 131 I C 2.586 178.737 176.117 0.055 0.000 1.091 131 I CA 0.914 62.238 61.300 0.040 0.000 1.368 131 I CB -0.106 37.933 38.000 0.065 0.000 1.058 131 I HN 0.055 nan 8.210 nan 0.000 0.410 132 S N -1.074 114.665 115.700 0.065 0.000 2.395 132 S HA -0.193 4.275 4.470 -0.003 0.000 0.225 132 S C 1.961 176.601 174.600 0.067 0.000 1.027 132 S CA 0.935 59.172 58.200 0.063 0.000 0.965 132 S CB -0.234 63.005 63.200 0.064 0.000 0.812 132 S HN 0.474 nan 8.310 nan 0.000 0.482 133 H N 0.839 119.912 119.070 0.004 0.000 2.363 133 H HA 0.005 4.559 4.556 -0.004 0.000 0.301 133 H C 2.012 177.340 175.328 -0.001 0.000 1.074 133 H CA 1.995 58.043 56.048 0.001 0.000 1.354 133 H CB 0.099 29.859 29.762 -0.005 0.000 1.397 133 H HN 0.451 nan 8.280 nan 0.000 0.516 134 T N -2.970 111.614 114.554 0.050 0.000 3.084 134 T HA 0.081 4.429 4.350 -0.003 0.000 0.270 134 T C 0.520 175.219 174.700 -0.002 0.000 1.008 134 T CA -0.200 61.906 62.100 0.009 0.000 0.900 134 T CB 0.260 69.165 68.868 0.063 0.000 1.084 134 T HN 0.237 nan 8.240 nan 0.000 0.538 135 Q N 0.660 120.464 119.800 0.006 0.000 2.370 135 Q HA -0.194 4.144 4.340 -0.003 0.000 0.266 135 Q C -0.466 175.552 176.000 0.029 0.000 1.094 135 Q CA 1.335 57.151 55.803 0.022 0.000 0.972 135 Q CB -1.428 27.319 28.738 0.016 0.000 1.413 135 Q HN 0.734 nan 8.270 nan 0.000 0.536 136 K N -0.854 119.556 120.400 0.016 0.000 2.340 136 K HA 0.784 5.102 4.320 -0.003 0.000 0.244 136 K C -0.694 175.885 176.600 -0.034 0.000 0.973 136 K CA -0.236 56.051 56.287 0.001 0.000 0.828 136 K CB 1.984 34.474 32.500 -0.016 0.000 1.226 136 K HN 0.053 nan 8.250 nan 0.000 0.437 137 A N 1.400 124.177 122.820 -0.072 0.000 2.410 137 A HA 0.377 4.695 4.320 -0.003 0.000 0.289 137 A C -0.910 176.496 177.584 -0.297 0.000 1.200 137 A CA -0.662 51.252 52.037 -0.204 0.000 0.751 137 A CB 0.664 19.526 19.000 -0.230 0.000 1.161 137 A HN 0.544 nan 8.150 nan 0.000 0.459 138 T N 3.456 117.836 114.554 -0.291 0.000 2.733 138 T HA 0.480 4.828 4.350 -0.003 0.000 0.294 138 T C -0.099 174.383 174.700 -0.363 0.000 0.956 138 T CA 0.000 61.928 62.100 -0.287 0.000 0.987 138 T CB 0.276 69.033 68.868 -0.186 0.000 0.920 138 T HN 0.392 nan 8.240 nan 0.000 0.470 139 L N 3.916 124.875 121.223 -0.440 0.000 2.312 139 L HA 0.513 4.851 4.340 -0.003 0.000 0.281 139 L C -0.071 176.719 176.870 -0.133 0.000 1.070 139 L CA -0.369 54.246 54.840 -0.376 0.000 0.805 139 L CB 1.270 43.023 42.059 -0.510 0.000 1.174 139 L HN 0.380 nan 8.230 nan 0.000 0.434 140 V N 1.851 121.815 119.914 0.083 0.000 2.513 140 V HA 0.461 4.579 4.120 -0.003 0.000 0.299 140 V C -0.473 175.883 176.094 0.437 0.000 1.035 140 V CA -0.683 61.751 62.300 0.224 0.000 0.889 140 V CB 1.833 33.690 31.823 0.056 0.000 0.988 140 V HN 0.894 nan 8.190 nan 0.000 0.440 141 c N 6.063 124.929 118.600 0.444 0.000 2.507 141 c HA 0.787 5.355 4.570 -0.003 0.000 0.319 141 c C -0.742 173.460 174.090 0.186 0.000 1.208 141 c CA -0.508 55.989 56.329 0.281 0.000 1.619 141 c CB 0.556 43.040 42.510 -0.043 0.000 2.230 141 c HN 0.911 nan 8.230 nan 0.000 0.492 142 L N 5.128 126.469 121.223 0.196 0.000 2.406 142 L HA 0.595 4.933 4.340 -0.003 0.000 0.270 142 L C 0.142 177.099 176.870 0.145 0.000 0.982 142 L CA -0.208 54.730 54.840 0.164 0.000 0.843 142 L CB 1.498 43.669 42.059 0.186 0.000 1.225 142 L HN 0.891 nan 8.230 nan 0.000 0.412 143 A N 2.441 125.355 122.820 0.157 0.000 2.260 143 A HA 0.716 5.034 4.320 -0.003 0.000 0.308 143 A C 0.045 177.851 177.584 0.369 0.000 1.254 143 A CA -0.287 51.878 52.037 0.213 0.000 0.874 143 A CB 0.779 19.858 19.000 0.131 0.000 1.153 143 A HN 0.624 nan 8.150 nan 0.000 0.527 144 T N -0.886 113.837 114.554 0.281 0.000 2.916 144 T HA 0.637 4.985 4.350 -0.003 0.000 0.292 144 T C 0.738 175.525 174.700 0.145 0.000 1.055 144 T CA 0.281 62.478 62.100 0.163 0.000 1.009 144 T CB 1.396 70.311 68.868 0.079 0.000 1.118 144 T HN 2.374 nan 8.240 nan 0.000 0.497 145 G N 1.284 110.074 108.800 -0.017 0.000 2.155 145 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.257 145 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.257 145 G C -0.100 174.831 174.900 0.050 0.000 0.983 145 G CA 0.324 45.393 45.100 -0.051 0.000 0.676 145 G HN 1.510 nan 8.290 nan 0.000 0.528 146 F N -0.472 119.528 119.950 0.082 0.000 2.391 146 F HA 0.814 5.339 4.527 -0.004 0.000 0.359 146 F C 0.158 176.194 175.800 0.392 0.000 1.122 146 F CA -2.629 55.448 58.000 0.128 0.000 1.120 146 F CB 0.584 39.581 39.000 -0.006 0.000 1.142 146 F HN -0.022 nan 8.300 nan 0.000 0.483 147 F N 4.550 124.752 119.950 0.420 0.000 2.377 147 F HA 0.680 5.205 4.527 -0.003 0.000 0.335 147 F C -2.077 174.035 175.800 0.520 0.000 1.099 147 F CA -2.477 55.801 58.000 0.463 0.000 1.072 147 F CB 0.645 39.894 39.000 0.414 0.000 1.417 147 F HN 0.355 nan 8.300 nan 0.000 0.495 148 P HA -0.267 nan 4.420 nan 0.000 0.262 148 P C -0.757 176.265 177.300 -0.463 0.000 1.095 148 P CA 1.010 63.693 63.100 -0.696 0.000 0.747 148 P CB 0.135 31.552 31.700 -0.473 0.000 0.673 149 D N 2.734 122.679 120.400 -0.758 0.000 2.652 149 D HA -0.071 4.566 4.640 -0.003 0.000 0.247 149 D C -0.164 176.063 176.300 -0.121 0.000 1.232 149 D CA 0.271 53.986 54.000 -0.475 0.000 0.863 149 D CB -0.900 39.558 40.800 -0.570 0.000 1.023 149 D HN 0.470 nan 8.370 nan 0.000 0.474 150 H N -0.776 118.224 119.070 -0.117 0.000 2.697 150 H HA 0.436 4.990 4.556 -0.003 0.000 0.270 150 H C -0.467 174.578 175.328 -0.472 0.000 1.188 150 H CA -1.194 54.597 56.048 -0.427 0.000 1.322 150 H CB 0.764 30.144 29.762 -0.637 0.000 1.405 150 H HN -0.026 nan 8.280 nan 0.000 0.502 151 V N -0.015 119.728 119.914 -0.284 0.000 2.962 151 V HA 0.584 4.702 4.120 -0.003 0.000 0.313 151 V C -0.502 175.478 176.094 -0.190 0.000 1.099 151 V CA -1.043 61.084 62.300 -0.288 0.000 0.971 151 V CB 2.810 34.338 31.823 -0.491 0.000 1.028 151 V HN 0.631 nan 8.190 nan 0.000 0.430 152 E N 2.747 122.868 120.200 -0.132 0.000 2.265 152 E HA 0.557 4.905 4.350 -0.003 0.000 0.262 152 E C -1.397 175.174 176.600 -0.048 0.000 0.889 152 E CA -0.470 55.905 56.400 -0.042 0.000 0.789 152 E CB 2.801 32.531 29.700 0.049 0.000 1.221 152 E HN 0.827 nan 8.360 nan 0.000 0.414 153 L N 2.376 123.576 121.223 -0.038 0.000 2.317 153 L HA 0.675 5.013 4.340 -0.003 0.000 0.281 153 L C -0.868 175.982 176.870 -0.033 0.000 1.024 153 L CA -0.198 54.597 54.840 -0.076 0.000 0.810 153 L CB 1.220 43.212 42.059 -0.111 0.000 1.240 153 L HN 0.644 nan 8.230 nan 0.000 0.427 154 S N 1.774 117.446 115.700 -0.046 0.000 2.588 154 S HA 0.617 5.085 4.470 -0.003 0.000 0.275 154 S C -1.664 172.934 174.600 -0.003 0.000 1.130 154 S CA -0.775 57.448 58.200 0.039 0.000 0.855 154 S CB 1.107 64.454 63.200 0.246 0.000 1.116 154 S HN 0.645 nan 8.310 nan 0.000 0.472 155 W N 0.620 121.921 121.300 0.001 0.000 2.529 155 W HA 0.650 5.308 4.660 -0.004 0.000 0.321 155 W C -1.513 174.933 176.519 -0.122 0.000 1.047 155 W CA -0.300 57.086 57.345 0.067 0.000 1.216 155 W CB 1.300 30.770 29.460 0.016 0.000 1.357 155 W HN 0.655 nan 8.180 nan 0.000 0.489 156 W N 3.537 124.968 121.300 0.219 0.000 2.475 156 W HA 0.623 5.281 4.660 -0.003 0.000 0.317 156 W C -1.040 175.542 176.519 0.105 0.000 1.046 156 W CA -1.005 56.407 57.345 0.112 0.000 1.215 156 W CB 1.044 30.537 29.460 0.056 0.000 1.335 156 W HN -0.166 nan 8.180 nan 0.000 0.471 157 V N 4.907 124.922 119.914 0.168 0.000 2.409 157 V HA 0.248 4.366 4.120 -0.003 0.000 0.291 157 V C 0.029 176.147 176.094 0.039 0.000 1.020 157 V CA -1.240 61.075 62.300 0.025 0.000 0.848 157 V CB 1.384 33.231 31.823 0.041 0.000 0.990 157 V HN 0.692 nan 8.190 nan 0.000 0.430 158 N N 4.160 122.851 118.700 -0.017 0.000 2.714 158 N HA -0.230 4.508 4.740 -0.003 0.000 0.252 158 N C 1.263 176.833 175.510 0.100 0.000 1.014 158 N CA 1.291 54.356 53.050 0.024 0.000 0.735 158 N CB -0.979 37.518 38.487 0.017 0.000 0.924 158 N HN 1.511 nan 8.380 nan 0.000 0.540 159 G N -1.581 107.337 108.800 0.196 0.000 2.196 159 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.268 159 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.268 159 G C 0.036 175.180 174.900 0.406 0.000 0.975 159 G CA 1.047 46.312 45.100 0.274 0.000 0.648 159 G HN 0.401 nan 8.290 nan 0.000 0.538 160 K N 0.952 121.494 120.400 0.238 0.000 2.274 160 K HA 0.415 4.733 4.320 -0.003 0.000 0.262 160 K C 0.385 176.893 176.600 -0.154 0.000 0.961 160 K CA -0.645 55.690 56.287 0.080 0.000 0.833 160 K CB 1.686 34.202 32.500 0.027 0.000 1.102 160 K HN 0.481 nan 8.250 nan 0.000 0.436 161 E N 1.392 121.224 120.200 -0.612 0.000 2.422 161 E HA 0.105 4.452 4.350 -0.003 0.000 0.260 161 E C -0.730 175.555 176.600 -0.525 0.000 1.108 161 E CA -0.064 55.716 56.400 -1.034 0.000 0.943 161 E CB 0.922 29.753 29.700 -1.447 0.000 0.961 161 E HN 0.097 nan 8.360 nan 0.000 0.443 162 V N 2.840 122.452 119.914 -0.504 0.000 2.914 162 V HA 0.203 4.321 4.120 -0.003 0.000 0.314 162 V C 0.055 175.862 176.094 -0.477 0.000 1.084 162 V CA -0.514 61.596 62.300 -0.317 0.000 0.963 162 V CB 1.929 33.675 31.823 -0.129 0.000 1.025 162 V HN 0.757 nan 8.190 nan 0.000 0.432 163 H N 0.297 119.334 119.070 -0.055 0.000 3.067 163 H HA 0.218 4.772 4.556 -0.003 0.000 0.241 163 H C 1.149 176.460 175.328 -0.028 0.000 0.961 163 H CA 0.369 56.403 56.048 -0.024 0.000 1.123 163 H CB 0.935 30.679 29.762 -0.030 0.000 1.448 163 H HN 0.551 nan 8.280 nan 0.000 0.457 164 S N 0.366 116.094 115.700 0.047 0.000 2.549 164 S HA 0.283 4.751 4.470 -0.003 0.000 0.286 164 S C 1.110 175.681 174.600 -0.047 0.000 1.314 164 S CA 0.760 58.957 58.200 -0.005 0.000 1.062 164 S CB 0.017 63.197 63.200 -0.034 0.000 0.865 164 S HN 0.749 nan 8.310 nan 0.000 0.498 165 G N 2.986 111.759 108.800 -0.045 0.000 2.338 165 G HA2 -0.166 3.791 3.960 -0.003 0.000 0.296 165 G HA3 -0.166 3.791 3.960 -0.003 0.000 0.296 165 G C -0.216 174.618 174.900 -0.111 0.000 1.040 165 G CA 0.310 45.364 45.100 -0.075 0.000 1.004 165 G HN 0.988 nan 8.290 nan 0.000 0.509 166 V N -0.794 119.088 119.914 -0.053 0.000 2.789 166 V HA 0.743 4.861 4.120 -0.003 0.000 0.311 166 V C 0.009 176.137 176.094 0.057 0.000 1.073 166 V CA -0.497 61.783 62.300 -0.032 0.000 0.921 166 V CB 2.409 34.271 31.823 0.065 0.000 1.009 166 V HN 0.765 nan 8.190 nan 0.000 0.426 167 C N 3.638 122.999 119.300 0.102 0.000 2.781 167 C HA 0.603 5.061 4.460 -0.003 0.000 0.348 167 C C 0.156 175.241 174.990 0.158 0.000 1.051 167 C CA -0.169 58.916 59.018 0.111 0.000 1.347 167 C CB 0.329 28.105 27.740 0.060 0.000 1.846 167 C HN 0.978 nan 8.230 nan 0.000 0.473 168 T N 4.089 118.742 114.554 0.164 0.000 2.875 168 T HA 0.295 4.643 4.350 -0.003 0.000 0.284 168 T C -0.327 174.443 174.700 0.118 0.000 0.995 168 T CA -0.163 62.031 62.100 0.157 0.000 1.060 168 T CB 0.884 69.841 68.868 0.148 0.000 0.967 168 T HN 0.608 nan 8.240 nan 0.000 0.476 169 D N 4.176 124.644 120.400 0.115 0.000 2.434 169 D HA 0.085 4.723 4.640 -0.003 0.000 0.252 169 D C -1.342 175.023 176.300 0.108 0.000 1.185 169 D CA -1.267 52.796 54.000 0.104 0.000 0.886 169 D CB 1.402 42.267 40.800 0.108 0.000 1.148 169 D HN 0.271 nan 8.370 nan 0.000 0.483 170 P HA -0.052 nan 4.420 nan 0.000 0.222 170 P C 0.235 177.608 177.300 0.121 0.000 1.153 170 P CA 0.697 63.861 63.100 0.105 0.000 0.798 170 P CB 0.459 32.214 31.700 0.093 0.000 0.796 171 Q N 1.143 121.013 119.800 0.117 0.000 2.294 171 Q HA 0.254 4.592 4.340 -0.003 0.000 0.257 171 Q C -2.201 173.892 176.000 0.154 0.000 0.955 171 Q CA -1.764 54.118 55.803 0.131 0.000 0.936 171 Q CB 0.691 29.494 28.738 0.109 0.000 1.188 171 Q HN 0.250 nan 8.270 nan 0.000 0.420 172 P HA 0.274 nan 4.420 nan 0.000 0.288 172 P C -1.020 176.440 177.300 0.268 0.000 1.267 172 P CA -0.681 62.563 63.100 0.240 0.000 0.815 172 P CB 0.841 32.676 31.700 0.224 0.000 0.989 173 L N 0.234 121.572 121.223 0.192 0.000 2.329 173 L HA 0.596 4.933 4.340 -0.003 0.000 0.279 173 L C 0.196 177.054 176.870 -0.020 0.000 1.014 173 L CA -0.927 53.976 54.840 0.105 0.000 0.814 173 L CB 0.617 42.703 42.059 0.046 0.000 1.257 173 L HN 0.149 nan 8.230 nan 0.000 0.424 174 K N 2.295 122.615 120.400 -0.133 0.000 2.419 174 K HA 0.038 4.356 4.320 -0.003 0.000 0.282 174 K C 0.642 177.117 176.600 -0.210 0.000 1.056 174 K CA 0.188 56.274 56.287 -0.334 0.000 1.035 174 K CB 0.541 32.882 32.500 -0.265 0.000 0.921 174 K HN 0.677 nan 8.250 nan 0.000 0.472 175 E N 2.544 122.602 120.200 -0.236 0.000 2.331 175 E HA -0.217 4.131 4.350 -0.003 0.000 0.199 175 E C -0.223 176.292 176.600 -0.142 0.000 1.008 175 E CA 1.085 57.388 56.400 -0.162 0.000 0.843 175 E CB 0.107 29.706 29.700 -0.169 0.000 0.761 175 E HN 0.548 nan 8.360 nan 0.000 0.507 176 Q N -0.641 119.058 119.800 -0.168 0.000 3.147 176 Q HA 0.150 4.488 4.340 -0.003 0.000 0.224 176 Q C -2.340 173.586 176.000 -0.122 0.000 0.901 176 Q CA -1.379 54.346 55.803 -0.130 0.000 0.729 176 Q CB 1.732 30.390 28.738 -0.132 0.000 1.363 176 Q HN -0.045 nan 8.270 nan 0.000 0.467 177 P HA -0.136 nan 4.420 nan 0.000 0.217 177 P C 0.498 177.769 177.300 -0.048 0.000 1.150 177 P CA 0.940 64.001 63.100 -0.065 0.000 0.832 177 P CB 0.252 31.928 31.700 -0.039 0.000 0.787 178 A N -0.371 122.421 122.820 -0.046 0.000 3.077 178 A HA 0.393 4.711 4.320 -0.003 0.000 0.255 178 A C -0.139 177.417 177.584 -0.047 0.000 1.728 178 A CA 0.260 52.276 52.037 -0.036 0.000 1.383 178 A CB -1.616 17.366 19.000 -0.030 0.000 1.097 178 A HN 0.172 nan 8.150 nan 0.000 0.634 179 L N -0.430 120.760 121.223 -0.055 0.000 2.643 179 L HA 0.273 4.611 4.340 -0.003 0.000 0.257 179 L C 0.571 177.405 176.870 -0.061 0.000 0.922 179 L CA -0.359 54.440 54.840 -0.067 0.000 0.909 179 L CB 1.351 43.350 42.059 -0.100 0.000 1.424 179 L HN 0.427 nan 8.230 nan 0.000 0.422 180 N N 1.259 119.931 118.700 -0.047 0.000 2.004 180 N HA -0.159 4.579 4.740 -0.003 0.000 0.196 180 N C 0.240 175.743 175.510 -0.012 0.000 1.064 180 N CA 2.316 55.358 53.050 -0.013 0.000 0.855 180 N CB 0.156 38.641 38.487 -0.004 0.000 1.056 180 N HN 0.777 nan 8.380 nan 0.000 0.423 181 D N -0.459 119.873 120.400 -0.113 0.000 2.706 181 D HA 0.123 4.761 4.640 -0.003 0.000 0.236 181 D C -0.210 175.779 176.300 -0.519 0.000 1.231 181 D CA -0.262 53.554 54.000 -0.306 0.000 0.828 181 D CB -0.445 40.031 40.800 -0.540 0.000 1.015 181 D HN 0.272 nan 8.370 nan 0.000 0.484 182 S N 0.626 116.161 115.700 -0.274 0.000 2.561 182 S HA -0.046 4.422 4.470 -0.003 0.000 0.294 182 S C 0.714 175.119 174.600 -0.325 0.000 1.294 182 S CA -0.476 57.543 58.200 -0.302 0.000 1.055 182 S CB 0.626 63.656 63.200 -0.283 0.000 0.819 182 S HN 0.186 nan 8.310 nan 0.000 0.503 183 R N 1.925 122.279 120.500 -0.244 0.000 2.774 183 R HA 0.256 4.594 4.340 -0.003 0.000 0.269 183 R C -0.655 175.424 176.300 -0.368 0.000 1.068 183 R CA 0.120 56.160 56.100 -0.100 0.000 1.180 183 R CB 0.190 30.407 30.300 -0.139 0.000 1.077 183 R HN 0.694 nan 8.270 nan 0.000 0.513 184 Y N -1.274 118.806 120.300 -0.367 0.000 2.598 184 Y HA 0.628 5.176 4.550 -0.003 0.000 0.340 184 Y C 0.138 175.516 175.900 -0.870 0.000 1.038 184 Y CA -0.885 56.852 58.100 -0.605 0.000 1.100 184 Y CB 2.133 40.148 38.460 -0.743 0.000 1.281 184 Y HN 0.656 nan 8.280 nan 0.000 0.488 185 A N 1.289 123.908 122.820 -0.335 0.000 2.527 185 A HA 0.885 5.203 4.320 -0.003 0.000 0.293 185 A C -2.253 175.416 177.584 0.142 0.000 1.117 185 A CA -0.695 51.285 52.037 -0.096 0.000 0.723 185 A CB 1.973 20.958 19.000 -0.026 0.000 1.313 185 A HN 0.713 nan 8.150 nan 0.000 0.411 186 L N 0.739 122.125 121.223 0.272 0.000 2.565 186 L HA 0.686 5.023 4.340 -0.003 0.000 0.261 186 L C -0.373 176.601 176.870 0.173 0.000 0.932 186 L CA 0.261 55.254 54.840 0.255 0.000 0.878 186 L CB 2.018 44.297 42.059 0.367 0.000 1.333 186 L HN 1.197 nan 8.230 nan 0.000 0.409 187 S N 2.734 118.513 115.700 0.130 0.000 2.648 187 S HA 0.958 5.426 4.470 -0.003 0.000 0.305 187 S C -0.558 174.129 174.600 0.145 0.000 1.094 187 S CA -0.340 57.930 58.200 0.117 0.000 0.983 187 S CB 1.910 65.155 63.200 0.076 0.000 1.101 187 S HN 0.937 nan 8.310 nan 0.000 0.514 188 S N -0.257 115.568 115.700 0.208 0.000 2.618 188 S HA 0.751 5.219 4.470 -0.003 0.000 0.277 188 S C -1.542 173.293 174.600 0.392 0.000 1.138 188 S CA -0.891 57.508 58.200 0.331 0.000 0.844 188 S CB 1.355 64.818 63.200 0.438 0.000 1.127 188 S HN 0.822 nan 8.310 nan 0.000 0.474 189 R N 0.719 121.402 120.500 0.305 0.000 2.744 189 R HA 0.711 5.049 4.340 -0.003 0.000 0.279 189 R C -1.696 174.428 176.300 -0.294 0.000 0.977 189 R CA -0.713 55.413 56.100 0.044 0.000 0.906 189 R CB 1.867 32.154 30.300 -0.022 0.000 1.197 189 R HN 0.426 nan 8.270 nan 0.000 0.463 190 L N 1.473 122.266 121.223 -0.717 0.000 2.406 190 L HA 0.531 4.869 4.340 -0.003 0.000 0.270 190 L C -1.123 175.442 176.870 -0.508 0.000 0.982 190 L CA -0.264 54.055 54.840 -0.868 0.000 0.843 190 L CB 1.520 42.596 42.059 -1.639 0.000 1.225 190 L HN 0.536 nan 8.230 nan 0.000 0.412 191 R N 3.947 124.262 120.500 -0.309 0.000 2.393 191 R HA 0.860 5.198 4.340 -0.003 0.000 0.310 191 R C -1.006 175.211 176.300 -0.138 0.000 0.968 191 R CA -0.493 55.481 56.100 -0.209 0.000 0.867 191 R CB 1.585 31.797 30.300 -0.145 0.000 1.124 191 R HN 0.661 nan 8.270 nan 0.000 0.450 192 V N -0.026 119.839 119.914 -0.082 0.000 3.158 192 V HA 0.624 4.742 4.120 -0.003 0.000 0.311 192 V C -0.128 176.002 176.094 0.059 0.000 1.181 192 V CA -1.048 61.262 62.300 0.016 0.000 1.054 192 V CB 1.674 33.618 31.823 0.202 0.000 1.085 192 V HN 0.875 nan 8.190 nan 0.000 0.446 193 S N 0.771 116.534 115.700 0.106 0.000 2.593 193 S HA 0.572 5.040 4.470 -0.003 0.000 0.269 193 S C 1.317 176.032 174.600 0.191 0.000 1.334 193 S CA 0.111 58.381 58.200 0.117 0.000 1.015 193 S CB 1.159 64.422 63.200 0.104 0.000 0.912 193 S HN 2.007 nan 8.310 nan 0.000 0.541 194 A N 2.010 124.917 122.820 0.145 0.000 1.972 194 A HA -0.015 4.303 4.320 -0.003 0.000 0.219 194 A C 2.192 179.903 177.584 0.212 0.000 1.169 194 A CA 1.895 54.038 52.037 0.177 0.000 0.635 194 A CB -1.812 17.260 19.000 0.119 0.000 0.810 194 A HN 0.956 nan 8.150 nan 0.000 0.446 195 T N -1.240 113.426 114.554 0.185 0.000 2.746 195 T HA -0.144 4.204 4.350 -0.003 0.000 0.267 195 T C 1.666 176.501 174.700 0.225 0.000 1.039 195 T CA 1.418 63.621 62.100 0.173 0.000 1.142 195 T CB -0.444 68.513 68.868 0.149 0.000 0.866 195 T HN 0.450 nan 8.240 nan 0.000 0.444 196 F N 0.534 120.572 119.950 0.148 0.000 2.113 196 F HA -0.005 4.520 4.527 -0.003 0.000 0.297 196 F C 2.289 178.262 175.800 0.289 0.000 1.103 196 F CA 1.080 59.197 58.000 0.194 0.000 1.248 196 F CB -0.087 39.038 39.000 0.208 0.000 0.999 196 F HN 0.246 nan 8.300 nan 0.000 0.475 197 W N 1.318 122.735 121.300 0.196 0.000 2.519 197 W HA -0.087 4.571 4.660 -0.003 0.000 0.266 197 W C 1.008 177.561 176.519 0.055 0.000 1.253 197 W CA 0.825 58.229 57.345 0.098 0.000 1.274 197 W CB -0.385 29.062 29.460 -0.022 0.000 1.114 197 W HN 0.152 nan 8.180 nan 0.000 0.596 198 Q N 0.846 120.653 119.800 0.012 0.000 2.329 198 Q HA -0.056 4.282 4.340 -0.003 0.000 0.208 198 Q C -0.139 175.780 176.000 -0.135 0.000 0.934 198 Q CA 0.096 55.854 55.803 -0.075 0.000 0.951 198 Q CB -0.287 28.486 28.738 0.059 0.000 1.017 198 Q HN -0.038 nan 8.270 nan 0.000 0.490 199 N N 0.509 119.089 118.700 -0.200 0.000 2.558 199 N HA 0.162 4.900 4.740 -0.003 0.000 0.242 199 N C -2.247 173.149 175.510 -0.190 0.000 0.979 199 N CA -2.344 50.599 53.050 -0.179 0.000 0.931 199 N CB 1.413 39.782 38.487 -0.198 0.000 1.122 199 N HN -0.181 nan 8.380 nan 0.000 0.508 200 P HA -0.135 nan 4.420 nan 0.000 0.217 200 P C 1.008 178.367 177.300 0.098 0.000 1.148 200 P CA 1.033 64.099 63.100 -0.057 0.000 0.834 200 P CB 0.387 32.042 31.700 -0.075 0.000 0.783 201 R N -1.298 119.230 120.500 0.046 0.000 2.237 201 R HA 0.040 4.378 4.340 -0.003 0.000 0.219 201 R C 0.300 176.701 176.300 0.168 0.000 1.080 201 R CA 0.550 56.734 56.100 0.141 0.000 0.995 201 R CB -1.128 29.194 30.300 0.037 0.000 0.875 201 R HN 0.323 nan 8.270 nan 0.000 0.462 202 N N 1.778 120.450 118.700 -0.048 0.000 2.430 202 N HA -0.030 4.708 4.740 -0.003 0.000 0.265 202 N C -0.465 174.814 175.510 -0.385 0.000 1.100 202 N CA 0.227 53.084 53.050 -0.321 0.000 0.961 202 N CB 0.700 38.782 38.487 -0.675 0.000 1.075 202 N HN 0.167 nan 8.380 nan 0.000 0.478 203 H N 3.187 121.807 119.070 -0.751 0.000 2.476 203 H HA 0.321 4.875 4.556 -0.003 0.000 0.328 203 H C -1.124 173.750 175.328 -0.757 0.000 1.073 203 H CA -0.395 55.061 56.048 -0.987 0.000 1.229 203 H CB 0.501 29.479 29.762 -1.306 0.000 1.432 203 H HN 0.289 nan 8.280 nan 0.000 0.477 204 F N 4.025 123.585 119.950 -0.651 0.000 2.482 204 F HA 0.434 4.959 4.527 -0.004 0.000 0.331 204 F C 0.357 175.969 175.800 -0.313 0.000 1.115 204 F CA -0.812 57.060 58.000 -0.213 0.000 0.955 204 F CB 1.655 40.731 39.000 0.128 0.000 1.136 204 F HN 0.390 nan 8.300 nan 0.000 0.452 205 R N 2.317 122.891 120.500 0.123 0.000 2.514 205 R HA 0.567 4.905 4.340 -0.003 0.000 0.296 205 R C -1.784 174.588 176.300 0.121 0.000 1.012 205 R CA -0.447 55.682 56.100 0.049 0.000 0.897 205 R CB 1.480 31.788 30.300 0.012 0.000 1.184 205 R HN 0.881 nan 8.270 nan 0.000 0.440 206 c N 4.868 123.408 118.600 -0.101 0.000 2.246 206 c HA 0.414 4.982 4.570 -0.003 0.000 0.329 206 c C -0.295 173.622 174.090 -0.289 0.000 1.221 206 c CA -0.172 55.877 56.329 -0.467 0.000 1.697 206 c CB 0.468 42.562 42.510 -0.693 0.000 2.312 206 c HN 0.886 nan 8.230 nan 0.000 0.509 207 Q N 4.315 123.975 119.800 -0.234 0.000 2.342 207 Q HA 0.760 5.098 4.340 -0.003 0.000 0.267 207 Q C -1.716 174.190 176.000 -0.157 0.000 1.038 207 Q CA -0.531 55.167 55.803 -0.176 0.000 0.832 207 Q CB 1.965 30.582 28.738 -0.201 0.000 1.323 207 Q HN 0.650 nan 8.270 nan 0.000 0.448 208 V N 3.595 123.411 119.914 -0.163 0.000 2.524 208 V HA 0.192 4.310 4.120 -0.003 0.000 0.297 208 V C -1.001 174.990 176.094 -0.171 0.000 1.035 208 V CA -0.731 61.467 62.300 -0.171 0.000 0.867 208 V CB 1.723 33.422 31.823 -0.207 0.000 1.004 208 V HN 0.785 nan 8.190 nan 0.000 0.426 209 Q N 4.146 123.842 119.800 -0.173 0.000 2.349 209 Q HA 0.437 4.775 4.340 -0.003 0.000 0.254 209 Q C -1.273 174.520 176.000 -0.345 0.000 0.980 209 Q CA -0.089 55.560 55.803 -0.256 0.000 0.924 209 Q CB 1.016 29.610 28.738 -0.240 0.000 1.209 209 Q HN 0.581 nan 8.270 nan 0.000 0.445 210 F N 5.255 124.904 119.950 -0.503 0.000 2.385 210 F HA 0.387 4.912 4.527 -0.003 0.000 0.360 210 F C -1.461 174.010 175.800 -0.549 0.000 1.122 210 F CA -0.910 56.813 58.000 -0.460 0.000 1.090 210 F CB 0.501 39.315 39.000 -0.310 0.000 1.150 210 F HN 0.516 nan 8.300 nan 0.000 0.472 211 Y N 5.595 125.314 120.300 -0.968 0.000 2.504 211 Y HA 0.528 5.076 4.550 -0.003 0.000 0.351 211 Y C 0.759 175.936 175.900 -1.204 0.000 0.988 211 Y CA -0.080 57.519 58.100 -0.836 0.000 1.239 211 Y CB 0.637 38.724 38.460 -0.621 0.000 1.128 211 Y HN 0.740 nan 8.280 nan 0.000 0.525 212 G N 2.077 110.377 108.800 -0.833 0.000 3.257 212 G HA2 0.582 4.540 3.960 -0.003 0.000 0.205 212 G HA3 0.582 4.540 3.960 -0.003 0.000 0.205 212 G C -0.585 174.233 174.900 -0.137 0.000 1.234 212 G CA -1.187 43.615 45.100 -0.498 0.000 0.918 212 G HN 0.460 nan 8.290 nan 0.000 0.602 213 L N 0.463 121.658 121.223 -0.047 0.000 2.456 213 L HA 0.343 4.681 4.340 -0.003 0.000 0.266 213 L C 1.067 177.916 176.870 -0.034 0.000 1.258 213 L CA -0.064 54.761 54.840 -0.026 0.000 0.823 213 L CB 0.257 42.286 42.059 -0.050 0.000 1.100 213 L HN 0.653 nan 8.230 nan 0.000 0.531 214 S N -1.793 113.902 115.700 -0.008 0.000 2.810 214 S HA 0.265 4.732 4.470 -0.003 0.000 0.315 214 S C 0.490 175.090 174.600 -0.000 0.000 1.138 214 S CA -0.822 57.375 58.200 -0.004 0.000 0.889 214 S CB 1.593 64.802 63.200 0.016 0.000 1.236 214 S HN 0.630 nan 8.310 nan 0.000 0.548 215 E N 0.361 120.563 120.200 0.003 0.000 2.153 215 E HA -0.146 4.202 4.350 -0.003 0.000 0.194 215 E C 0.911 177.526 176.600 0.024 0.000 0.988 215 E CA 1.019 57.425 56.400 0.009 0.000 0.811 215 E CB -0.136 29.569 29.700 0.008 0.000 0.746 215 E HN 0.516 nan 8.360 nan 0.000 0.466 216 N N 1.010 119.727 118.700 0.027 0.000 2.461 216 N HA -0.040 4.698 4.740 -0.003 0.000 0.188 216 N C -0.722 174.818 175.510 0.050 0.000 1.134 216 N CA 0.448 53.519 53.050 0.035 0.000 0.878 216 N CB 0.228 38.732 38.487 0.028 0.000 0.972 216 N HN 0.103 nan 8.380 nan 0.000 0.456 217 D N 1.129 121.567 120.400 0.062 0.000 2.316 217 D HA -0.008 4.630 4.640 -0.003 0.000 0.245 217 D C 0.207 176.589 176.300 0.138 0.000 1.171 217 D CA -0.129 53.928 54.000 0.095 0.000 0.856 217 D CB 0.991 41.851 40.800 0.101 0.000 1.090 217 D HN 0.231 nan 8.370 nan 0.000 0.476 218 E N 3.222 123.501 120.200 0.131 0.000 2.415 218 E HA -0.060 4.287 4.350 -0.003 0.000 0.260 218 E C -0.835 175.907 176.600 0.237 0.000 1.016 218 E CA -0.276 56.208 56.400 0.140 0.000 0.924 218 E CB 0.650 30.397 29.700 0.078 0.000 0.961 218 E HN 0.459 nan 8.360 nan 0.000 0.459 219 W N 5.779 127.081 121.300 0.003 0.000 2.318 219 W HA 0.213 4.871 4.660 -0.003 0.000 0.315 219 W C -0.439 176.077 176.519 -0.005 0.000 1.033 219 W CA -0.702 56.641 57.345 -0.003 0.000 1.275 219 W CB 1.979 31.436 29.460 -0.004 0.000 1.250 219 W HN 0.594 nan 8.180 nan 0.000 0.421 220 T N 3.076 117.264 114.554 -0.610 0.000 3.034 220 T HA -0.025 4.322 4.350 -0.003 0.000 0.248 220 T C 0.902 175.227 174.700 -0.626 0.000 1.040 220 T CA 0.505 62.316 62.100 -0.481 0.000 1.107 220 T CB 0.180 68.862 68.868 -0.309 0.000 0.932 220 T HN 0.342 nan 8.240 nan 0.000 0.474 221 Q N 1.872 120.994 119.800 -1.130 0.000 2.454 221 Q HA 0.094 4.432 4.340 -0.003 0.000 0.247 221 Q C 0.548 176.355 176.000 -0.321 0.000 1.028 221 Q CA 0.082 55.459 55.803 -0.710 0.000 0.910 221 Q CB 0.455 28.731 28.738 -0.769 0.000 1.276 221 Q HN 0.165 nan 8.270 nan 0.000 0.489 222 D N 0.510 120.849 120.400 -0.102 0.000 2.178 222 D HA -0.080 4.558 4.640 -0.003 0.000 0.202 222 D C 0.798 177.179 176.300 0.135 0.000 0.974 222 D CA 0.778 54.791 54.000 0.021 0.000 0.841 222 D CB 0.284 41.093 40.800 0.015 0.000 0.953 222 D HN 0.472 nan 8.370 nan 0.000 0.478 223 R N 0.296 120.917 120.500 0.202 0.000 2.738 223 R HA 0.435 4.773 4.340 -0.003 0.000 0.275 223 R C 0.114 176.609 176.300 0.325 0.000 1.121 223 R CA -0.467 55.778 56.100 0.241 0.000 1.207 223 R CB 0.275 30.720 30.300 0.242 0.000 1.141 223 R HN -0.148 nan 8.270 nan 0.000 0.571 224 A N 1.555 124.473 122.820 0.164 0.000 2.515 224 A HA 0.027 4.345 4.320 -0.003 0.000 0.263 224 A C 0.148 177.642 177.584 -0.150 0.000 1.096 224 A CA -0.091 51.974 52.037 0.046 0.000 0.769 224 A CB -0.145 18.851 19.000 -0.007 0.000 1.040 224 A HN 0.722 nan 8.150 nan 0.000 0.505 225 K N 4.791 124.942 120.400 -0.415 0.000 2.441 225 K HA -0.020 4.298 4.320 -0.003 0.000 0.273 225 K C -1.957 174.190 176.600 -0.755 0.000 1.090 225 K CA -0.627 54.889 56.287 -1.285 0.000 1.158 225 K CB 0.386 32.353 32.500 -0.889 0.000 0.847 225 K HN 0.454 nan 8.250 nan 0.000 0.483 226 P HA -0.005 nan 4.420 nan 0.000 0.230 226 P C -0.109 177.106 177.300 -0.142 0.000 1.791 226 P CA -0.253 62.651 63.100 -0.328 0.000 1.020 226 P CB -0.200 31.344 31.700 -0.260 0.000 1.977 227 V N -0.141 119.680 119.914 -0.154 0.000 3.489 227 V HA 0.360 4.478 4.120 -0.003 0.000 0.297 227 V C 0.768 176.866 176.094 0.006 0.000 1.071 227 V CA -0.419 61.830 62.300 -0.086 0.000 1.074 227 V CB -0.551 31.207 31.823 -0.109 0.000 1.188 227 V HN 0.135 nan 8.190 nan 0.000 0.458 228 T N 3.319 117.830 114.554 -0.072 0.000 2.870 228 T HA 0.458 4.806 4.350 -0.003 0.000 0.300 228 T C -0.027 174.608 174.700 -0.108 0.000 0.989 228 T CA 0.053 62.065 62.100 -0.146 0.000 1.139 228 T CB -0.085 68.660 68.868 -0.204 0.000 0.920 228 T HN 0.997 nan 8.240 nan 0.000 0.537 229 Q N 2.319 122.060 119.800 -0.098 0.000 2.814 229 Q HA 0.602 4.939 4.340 -0.003 0.000 0.322 229 Q C -1.691 174.233 176.000 -0.126 0.000 0.861 229 Q CA -1.052 54.695 55.803 -0.093 0.000 0.773 229 Q CB 1.233 29.941 28.738 -0.050 0.000 1.423 229 Q HN 0.492 nan 8.270 nan 0.000 0.495 230 I N 1.719 122.216 120.570 -0.122 0.000 2.420 230 I HA 0.363 4.531 4.170 -0.003 0.000 0.282 230 I C -1.120 174.922 176.117 -0.125 0.000 1.019 230 I CA -0.824 60.393 61.300 -0.139 0.000 1.130 230 I CB 1.945 39.851 38.000 -0.156 0.000 1.262 230 I HN 0.380 nan 8.210 nan 0.000 0.454 231 V N 5.716 125.554 119.914 -0.128 0.000 2.472 231 V HA 0.671 4.789 4.120 -0.003 0.000 0.290 231 V C -0.020 175.998 176.094 -0.126 0.000 1.037 231 V CA -0.190 62.040 62.300 -0.117 0.000 0.908 231 V CB 1.749 33.500 31.823 -0.121 0.000 0.985 231 V HN 0.848 nan 8.190 nan 0.000 0.454 232 S N 2.386 118.022 115.700 -0.108 0.000 2.625 232 S HA 0.980 5.448 4.470 -0.003 0.000 0.271 232 S C -0.678 173.877 174.600 -0.075 0.000 1.161 232 S CA -0.388 57.743 58.200 -0.115 0.000 0.820 232 S CB 2.094 65.208 63.200 -0.143 0.000 1.137 232 S HN 1.377 nan 8.310 nan 0.000 0.470 233 A N 0.382 123.160 122.820 -0.071 0.000 2.593 233 A HA 0.930 5.248 4.320 -0.003 0.000 0.290 233 A C -1.478 176.102 177.584 -0.007 0.000 1.126 233 A CA -0.862 51.158 52.037 -0.028 0.000 0.695 233 A CB 1.573 20.559 19.000 -0.024 0.000 1.290 233 A HN 1.112 nan 8.150 nan 0.000 0.414 234 E N -0.474 119.744 120.200 0.030 0.000 2.390 234 E HA 0.766 5.114 4.350 -0.003 0.000 0.277 234 E C -0.837 175.816 176.600 0.088 0.000 0.939 234 E CA -0.872 55.536 56.400 0.015 0.000 0.769 234 E CB 2.118 31.823 29.700 0.008 0.000 1.251 234 E HN 1.536 nan 8.360 nan 0.000 0.450 235 A N 1.463 124.338 122.820 0.092 0.000 2.486 235 A HA 0.612 4.930 4.320 -0.003 0.000 0.300 235 A C -1.772 175.921 177.584 0.181 0.000 1.048 235 A CA -0.876 51.309 52.037 0.247 0.000 0.696 235 A CB 0.584 19.824 19.000 0.401 0.000 1.278 235 A HN 0.591 nan 8.150 nan 0.000 0.405 236 W N 1.054 122.449 121.300 0.159 0.000 2.116 236 W HA 0.542 5.200 4.660 -0.003 0.000 0.374 236 W C 1.123 177.487 176.519 -0.259 0.000 1.445 236 W CA 0.815 58.194 57.345 0.057 0.000 1.582 236 W CB 0.591 30.064 29.460 0.022 0.000 1.263 236 W HN 0.956 nan 8.180 nan 0.000 0.683 237 G N 0.289 109.004 108.800 -0.141 0.000 2.562 237 G HA2 0.641 4.599 3.960 -0.003 0.000 0.275 237 G HA3 0.641 4.599 3.960 -0.003 0.000 0.275 237 G C -1.059 173.495 174.900 -0.577 0.000 1.196 237 G CA -0.763 43.869 45.100 -0.781 0.000 0.908 237 G HN 0.380 nan 8.290 nan 0.000 0.524 238 R N -0.769 119.306 120.500 -0.708 0.000 2.604 238 R HA 0.516 4.854 4.340 -0.003 0.000 0.281 238 R C 0.471 176.683 176.300 -0.147 0.000 1.020 238 R CA -0.341 55.603 56.100 -0.261 0.000 0.899 238 R CB 2.171 32.443 30.300 -0.047 0.000 1.205 238 R HN 0.556 nan 8.270 nan 0.000 0.450 239 A N 2.196 124.978 122.820 -0.062 0.000 1.944 239 A HA 0.113 4.431 4.320 -0.003 0.000 0.209 239 A C -0.231 177.368 177.584 0.024 0.000 1.328 239 A CA 0.922 52.950 52.037 -0.016 0.000 0.693 239 A CB -0.592 18.393 19.000 -0.024 0.000 0.994 239 A HN 0.949 nan 8.150 nan 0.000 0.485 240 D N 0.000 120.412 120.400 0.019 0.000 6.856 240 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 240 D CA 0.000 54.018 54.000 0.029 0.000 0.868 240 D CB 0.000 40.825 40.800 0.042 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683