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 1eo2_1_A DATA FIRST_RESID 4 DATA SEQUENCE ELKETPSQTG GPYVHIGLLP KQANIEVFEH NLDNNLVQDN TQGQRIRLEG DATA SEQUENCE QVFDGLGLPL RDVLIEIWQA DTNGVYPSQA DTQGNFLGWG RTGADFGTGF DATA SEQUENCE WSFNTIKPGA VPGRKGSTQA PHISLIIFAR GINIGLHTRV YFDDEAEANA DATA SEQUENCE KDPVLNSIEW ATRRQTLVAK REERDGEVVY RFDIRIQGEN ETVFFDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.599 176.600 -0.002 0.000 1.382 4 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 5 L N 2.629 123.850 121.223 -0.003 0.000 2.399 5 L HA 0.521 4.861 4.340 0.000 0.000 0.265 5 L C 0.326 177.195 176.870 -0.001 0.000 1.089 5 L CA -0.294 54.545 54.840 -0.002 0.000 0.802 5 L CB 0.764 42.821 42.059 -0.004 0.000 1.180 5 L HN 0.430 nan 8.230 nan 0.000 0.454 6 K N 0.590 120.991 120.400 0.001 0.000 2.118 6 K HA 0.275 4.595 4.320 0.000 0.000 0.267 6 K C -0.317 176.285 176.600 0.003 0.000 0.991 6 K CA -0.738 55.551 56.287 0.003 0.000 0.916 6 K CB 1.150 33.653 32.500 0.005 0.000 1.041 6 K HN 0.557 nan 8.250 nan 0.000 0.455 7 E N 1.196 121.400 120.200 0.006 0.000 2.413 7 E HA -0.026 4.324 4.350 0.000 0.000 0.263 7 E C -0.729 175.876 176.600 0.008 0.000 1.015 7 E CA 0.009 56.413 56.400 0.007 0.000 0.916 7 E CB 0.655 30.363 29.700 0.014 0.000 0.947 7 E HN 0.339 nan 8.360 nan 0.000 0.440 8 T N 6.636 121.193 114.554 0.006 0.000 2.867 8 T HA 0.090 4.440 4.350 0.000 0.000 0.297 8 T C -2.039 172.668 174.700 0.012 0.000 0.989 8 T CA -0.906 61.197 62.100 0.005 0.000 1.159 8 T CB 0.428 69.296 68.868 0.001 0.000 0.928 8 T HN 0.431 nan 8.240 nan 0.000 0.538 9 P HA 0.120 nan 4.420 nan 0.000 0.268 9 P C -0.071 177.241 177.300 0.019 0.000 1.204 9 P CA -0.313 62.797 63.100 0.016 0.000 0.768 9 P CB 0.747 32.453 31.700 0.011 0.000 0.842 10 S N 2.180 117.897 115.700 0.028 0.000 2.593 10 S HA 0.188 4.658 4.470 0.000 0.000 0.269 10 S C -0.248 174.369 174.600 0.027 0.000 1.334 10 S CA -0.265 57.957 58.200 0.036 0.000 1.015 10 S CB 0.051 63.283 63.200 0.054 0.000 0.912 10 S HN 0.433 nan 8.310 nan 0.000 0.541 11 Q N 0.923 120.740 119.800 0.029 0.000 2.462 11 Q HA 0.265 4.605 4.340 0.000 0.000 0.285 11 Q C -0.546 175.473 176.000 0.031 0.000 1.035 11 Q CA -0.607 55.208 55.803 0.020 0.000 0.799 11 Q CB 1.514 30.258 28.738 0.010 0.000 1.452 11 Q HN 0.791 nan 8.270 nan 0.000 0.404 12 T N -0.679 113.890 114.554 0.024 0.000 2.903 12 T HA 0.154 4.504 4.350 0.000 0.000 0.314 12 T C 1.320 176.037 174.700 0.027 0.000 1.078 12 T CA 0.945 63.065 62.100 0.034 0.000 1.114 12 T CB 0.378 69.254 68.868 0.013 0.000 0.987 12 T HN 0.691 nan 8.240 nan 0.000 0.548 13 G N 1.859 110.686 108.800 0.045 0.000 2.484 13 G HA2 0.405 4.365 3.960 0.000 0.000 0.218 13 G HA3 0.405 4.365 3.960 0.000 0.000 0.218 13 G C 0.924 175.826 174.900 0.004 0.000 1.130 13 G CA 0.462 45.565 45.100 0.004 0.000 0.784 13 G HN 1.542 nan 8.290 nan 0.000 0.543 14 G N -0.217 108.584 108.800 0.001 0.000 2.795 14 G HA2 -0.112 3.848 3.960 0.000 0.000 0.664 14 G HA3 -0.112 3.848 3.960 0.000 0.000 0.664 14 G C -1.080 173.761 174.900 -0.098 0.000 1.381 14 G CA -0.112 44.967 45.100 -0.035 0.000 0.853 14 G HN 0.128 nan 8.290 nan 0.000 0.545 15 P HA -0.076 nan 4.420 nan 0.000 0.226 15 P C 0.436 177.339 177.300 -0.662 0.000 1.146 15 P CA 1.616 64.435 63.100 -0.468 0.000 0.773 15 P CB -0.062 31.226 31.700 -0.686 0.000 0.772 16 Y N -2.024 118.224 120.300 -0.087 0.000 2.612 16 Y HA 0.166 4.716 4.550 0.000 0.000 0.250 16 Y C 2.152 177.904 175.900 -0.246 0.000 1.175 16 Y CA -0.529 57.435 58.100 -0.228 0.000 1.205 16 Y CB -0.512 37.865 38.460 -0.137 0.000 1.201 16 Y HN -0.255 nan 8.280 nan 0.000 0.532 17 V N 0.969 120.851 119.914 -0.054 0.000 2.407 17 V HA -0.298 3.822 4.120 0.000 0.000 0.248 17 V C 2.081 178.185 176.094 0.016 0.000 1.055 17 V CA 2.747 65.045 62.300 -0.003 0.000 1.049 17 V CB -0.280 31.566 31.823 0.038 0.000 0.662 17 V HN 0.739 nan 8.190 nan 0.000 0.455 18 H N -1.928 117.214 119.070 0.120 0.000 2.556 18 H HA 0.221 4.777 4.556 0.000 0.000 0.268 18 H C 1.544 176.975 175.328 0.170 0.000 0.996 18 H CA 1.391 57.527 56.048 0.146 0.000 1.157 18 H CB -0.351 29.518 29.762 0.178 0.000 1.355 18 H HN 0.489 nan 8.280 nan 0.000 0.597 19 I N -0.371 120.085 120.570 -0.190 0.000 3.300 19 I HA 0.183 4.353 4.170 0.000 0.000 0.279 19 I C 2.515 178.633 176.117 0.001 0.000 1.172 19 I CA 0.552 61.827 61.300 -0.041 0.000 1.431 19 I CB 0.054 38.025 38.000 -0.047 0.000 1.240 19 I HN 0.432 nan 8.210 nan 0.000 0.453 20 G N 1.346 110.143 108.800 -0.004 0.000 2.448 20 G HA2 -0.062 3.898 3.960 0.000 0.000 0.218 20 G HA3 -0.062 3.898 3.960 0.000 0.000 0.218 20 G C 1.510 176.444 174.900 0.057 0.000 1.135 20 G CA 0.386 45.495 45.100 0.013 0.000 0.784 20 G HN 0.229 nan 8.290 nan 0.000 0.543 21 L N -0.399 120.868 121.223 0.073 0.000 2.640 21 L HA 0.443 4.783 4.340 0.000 0.000 0.230 21 L C 0.423 177.387 176.870 0.157 0.000 1.123 21 L CA 0.138 55.050 54.840 0.121 0.000 0.900 21 L CB 0.383 42.502 42.059 0.100 0.000 1.146 21 L HN 0.087 nan 8.230 nan 0.000 0.484 22 L N 0.627 121.925 121.223 0.125 0.000 2.613 22 L HA 0.203 4.543 4.340 0.000 0.000 0.275 22 L C -1.493 175.421 176.870 0.074 0.000 1.453 22 L CA -0.679 54.232 54.840 0.118 0.000 0.725 22 L CB 1.084 43.208 42.059 0.109 0.000 1.013 22 L HN -0.160 nan 8.230 nan 0.000 0.520 23 P HA -0.246 nan 4.420 nan 0.000 0.216 23 P C 1.435 178.715 177.300 -0.033 0.000 1.153 23 P CA 1.235 64.312 63.100 -0.038 0.000 0.858 23 P CB 0.409 32.005 31.700 -0.174 0.000 0.789 24 K N 0.543 120.943 120.400 -0.001 0.000 2.044 24 K HA -0.179 4.141 4.320 0.000 0.000 0.210 24 K C 2.159 178.757 176.600 -0.003 0.000 1.049 24 K CA 1.668 57.957 56.287 0.004 0.000 0.927 24 K CB -0.717 31.810 32.500 0.045 0.000 0.713 24 K HN 0.304 nan 8.250 nan 0.000 0.443 25 Q N -1.134 118.669 119.800 0.004 0.000 2.482 25 Q HA 0.046 4.386 4.340 0.000 0.000 0.209 25 Q C 0.875 176.856 176.000 -0.030 0.000 0.961 25 Q CA 0.587 56.376 55.803 -0.023 0.000 0.945 25 Q CB 0.291 29.010 28.738 -0.032 0.000 1.012 25 Q HN 0.243 nan 8.270 nan 0.000 0.515 26 A N 0.522 123.342 122.820 0.000 0.000 2.535 26 A HA 0.142 4.462 4.320 0.000 0.000 0.273 26 A C -0.027 177.561 177.584 0.007 0.000 1.267 26 A CA -0.442 51.612 52.037 0.029 0.000 0.940 26 A CB 0.321 19.356 19.000 0.058 0.000 1.101 26 A HN 0.294 nan 8.150 nan 0.000 0.521 27 N N -0.386 118.307 118.700 -0.012 0.000 2.776 27 N HA -0.138 4.602 4.740 0.000 0.000 0.249 27 N C -0.504 174.982 175.510 -0.039 0.000 1.111 27 N CA 1.131 54.169 53.050 -0.020 0.000 0.711 27 N CB -1.263 37.219 38.487 -0.008 0.000 1.065 27 N HN 0.618 nan 8.380 nan 0.000 0.556 28 I N 1.208 121.742 120.570 -0.060 0.000 2.412 28 I HA 0.111 4.282 4.170 0.000 0.000 0.279 28 I C 0.285 176.321 176.117 -0.136 0.000 1.063 28 I CA -0.251 60.988 61.300 -0.102 0.000 1.193 28 I CB 0.697 38.621 38.000 -0.127 0.000 1.370 28 I HN -0.107 nan 8.210 nan 0.000 0.479 29 E N 4.854 124.990 120.200 -0.107 0.000 1.892 29 E HA 0.124 4.474 4.350 0.000 0.000 0.271 29 E C 0.627 177.148 176.600 -0.132 0.000 1.146 29 E CA -0.152 56.188 56.400 -0.100 0.000 1.096 29 E CB 0.935 30.603 29.700 -0.054 0.000 1.155 29 E HN 0.499 nan 8.360 nan 0.000 0.458 30 V N 1.583 121.342 119.914 -0.259 0.000 3.085 30 V HA 0.054 4.174 4.120 0.000 0.000 0.245 30 V C 0.285 176.319 176.094 -0.100 0.000 1.114 30 V CA 0.613 62.741 62.300 -0.288 0.000 1.108 30 V CB 0.047 31.532 31.823 -0.565 0.000 0.798 30 V HN 0.358 nan 8.190 nan 0.000 0.471 31 F N 0.599 120.545 119.950 -0.008 0.000 2.422 31 F HA 0.450 4.977 4.527 0.000 0.000 0.333 31 F C 1.342 177.116 175.800 -0.045 0.000 1.095 31 F CA -1.767 56.227 58.000 -0.009 0.000 1.038 31 F CB 1.213 40.227 39.000 0.023 0.000 1.156 31 F HN -0.034 nan 8.300 nan 0.000 0.483 32 E N 0.884 121.140 120.200 0.093 0.000 2.086 32 E HA -0.075 4.275 4.350 0.000 0.000 0.190 32 E C -0.126 176.341 176.600 -0.222 0.000 0.975 32 E CA 0.656 56.972 56.400 -0.140 0.000 0.813 32 E CB 0.174 29.689 29.700 -0.308 0.000 0.768 32 E HN 0.449 nan 8.360 nan 0.000 0.457 33 H N 1.067 120.205 119.070 0.112 0.000 2.541 33 H HA 0.322 4.878 4.556 0.000 0.000 0.316 33 H C -0.658 174.742 175.328 0.119 0.000 1.043 33 H CA -0.482 55.618 56.048 0.087 0.000 1.232 33 H CB 0.700 30.488 29.762 0.044 0.000 1.406 33 H HN 0.098 nan 8.280 nan 0.000 0.469 34 N N 3.420 122.260 118.700 0.234 0.000 2.361 34 N HA 0.275 5.016 4.740 0.000 0.000 0.302 34 N C -0.052 175.580 175.510 0.203 0.000 1.074 34 N CA -0.682 52.506 53.050 0.230 0.000 0.850 34 N CB 2.536 41.142 38.487 0.199 0.000 1.228 34 N HN 0.374 nan 8.380 nan 0.000 0.491 35 L N 1.548 122.907 121.223 0.227 0.000 2.349 35 L HA 0.276 4.617 4.340 0.000 0.000 0.275 35 L C 0.390 177.365 176.870 0.175 0.000 1.115 35 L CA -0.292 54.703 54.840 0.258 0.000 0.820 35 L CB 0.390 42.696 42.059 0.411 0.000 1.135 35 L HN 0.680 nan 8.230 nan 0.000 0.445 36 D N 0.201 120.671 120.400 0.115 0.000 2.958 36 D HA 0.158 4.798 4.640 0.000 0.000 0.306 36 D C -0.074 176.217 176.300 -0.014 0.000 1.226 36 D CA -0.712 53.313 54.000 0.041 0.000 1.032 36 D CB 0.346 41.176 40.800 0.051 0.000 1.400 36 D HN 0.400 nan 8.370 nan 0.000 0.587 37 N N -0.846 117.835 118.700 -0.031 0.000 2.295 37 N HA 0.010 4.750 4.740 0.000 0.000 0.221 37 N C -0.880 174.704 175.510 0.123 0.000 1.129 37 N CA -0.310 52.732 53.050 -0.013 0.000 0.836 37 N CB -0.510 37.770 38.487 -0.344 0.000 1.040 37 N HN 0.509 nan 8.380 nan 0.000 0.494 38 N N 0.764 119.526 118.700 0.103 0.000 2.558 38 N HA 0.181 4.921 4.740 0.000 0.000 0.242 38 N C -0.277 175.314 175.510 0.135 0.000 0.979 38 N CA -0.478 52.647 53.050 0.124 0.000 0.931 38 N CB 0.657 39.200 38.487 0.093 0.000 1.122 38 N HN -0.080 nan 8.380 nan 0.000 0.508 39 L N 3.186 124.510 121.223 0.169 0.000 2.592 39 L HA 0.207 4.547 4.340 0.000 0.000 0.227 39 L C -0.003 177.022 176.870 0.257 0.000 1.127 39 L CA 0.318 55.257 54.840 0.164 0.000 0.884 39 L CB 0.245 42.397 42.059 0.155 0.000 1.065 39 L HN 0.362 nan 8.230 nan 0.000 0.457 40 V N 0.474 120.512 119.914 0.206 0.000 2.383 40 V HA 0.287 4.407 4.120 0.000 0.000 0.275 40 V C 0.163 176.338 176.094 0.135 0.000 1.036 40 V CA -0.626 61.781 62.300 0.179 0.000 0.889 40 V CB 1.029 32.928 31.823 0.126 0.000 0.985 40 V HN 0.270 nan 8.190 nan 0.000 0.459 41 Q N 2.355 122.237 119.800 0.136 0.000 2.248 41 Q HA 0.272 4.612 4.340 0.000 0.000 0.263 41 Q C 0.751 176.794 176.000 0.072 0.000 1.007 41 Q CA -0.755 55.108 55.803 0.100 0.000 0.877 41 Q CB 1.600 30.402 28.738 0.106 0.000 1.315 41 Q HN 0.839 nan 8.270 nan 0.000 0.454 42 D N 0.808 121.242 120.400 0.056 0.000 2.172 42 D HA -0.231 4.410 4.640 0.000 0.000 0.196 42 D C 0.427 176.745 176.300 0.031 0.000 0.999 42 D CA 1.646 55.670 54.000 0.039 0.000 0.856 42 D CB -0.093 40.727 40.800 0.034 0.000 0.934 42 D HN 0.400 nan 8.370 nan 0.000 0.453 43 N N -0.440 118.281 118.700 0.035 0.000 2.336 43 N HA 0.035 4.775 4.740 0.000 0.000 0.189 43 N C -0.446 175.075 175.510 0.018 0.000 1.113 43 N CA 0.121 53.185 53.050 0.023 0.000 0.858 43 N CB 0.546 39.048 38.487 0.025 0.000 0.970 43 N HN 0.065 nan 8.380 nan 0.000 0.471 44 T N 1.458 116.031 114.554 0.030 0.000 2.928 44 T HA 0.043 4.393 4.350 0.000 0.000 0.305 44 T C 0.467 175.134 174.700 -0.056 0.000 1.035 44 T CA 0.219 62.324 62.100 0.008 0.000 1.145 44 T CB 0.659 69.559 68.868 0.053 0.000 0.963 44 T HN 0.149 nan 8.240 nan 0.000 0.545 45 Q N 0.863 120.594 119.800 -0.114 0.000 2.212 45 Q HA 0.601 4.941 4.340 0.000 0.000 0.238 45 Q C 0.661 176.548 176.000 -0.189 0.000 0.955 45 Q CA -0.681 55.044 55.803 -0.130 0.000 0.906 45 Q CB 1.463 30.125 28.738 -0.126 0.000 1.215 45 Q HN 1.021 nan 8.270 nan 0.000 0.478 46 G N 0.730 109.439 108.800 -0.152 0.000 2.612 46 G HA2 -0.173 3.788 3.960 0.000 0.000 0.686 46 G HA3 -0.173 3.788 3.960 0.000 0.000 0.686 46 G C -1.173 173.654 174.900 -0.122 0.000 1.274 46 G CA -0.789 44.211 45.100 -0.167 0.000 0.849 46 G HN 0.671 nan 8.290 nan 0.000 0.595 47 Q N -0.009 119.723 119.800 -0.114 0.000 2.295 47 Q HA 0.695 5.035 4.340 0.000 0.000 0.259 47 Q C 0.375 176.342 176.000 -0.055 0.000 0.976 47 Q CA -0.581 55.178 55.803 -0.072 0.000 0.923 47 Q CB 1.033 29.734 28.738 -0.063 0.000 1.185 47 Q HN 0.562 nan 8.270 nan 0.000 0.410 48 R N 2.487 122.973 120.500 -0.023 0.000 2.590 48 R HA 0.416 4.756 4.340 0.000 0.000 0.274 48 R C 0.017 176.343 176.300 0.043 0.000 1.061 48 R CA 0.244 56.351 56.100 0.012 0.000 1.081 48 R CB 0.287 30.603 30.300 0.026 0.000 0.984 48 R HN 0.810 nan 8.270 nan 0.000 0.448 49 I N -2.561 118.061 120.570 0.086 0.000 3.006 49 I HA 0.563 4.733 4.170 0.000 0.000 0.306 49 I C -1.010 175.218 176.117 0.184 0.000 1.250 49 I CA -1.290 60.103 61.300 0.155 0.000 0.996 49 I CB 2.565 40.713 38.000 0.246 0.000 1.261 49 I HN 0.434 nan 8.210 nan 0.000 0.442 50 R N 3.254 123.879 120.500 0.208 0.000 2.437 50 R HA 0.656 4.996 4.340 0.000 0.000 0.310 50 R C -1.937 174.525 176.300 0.270 0.000 0.955 50 R CA -0.746 55.475 56.100 0.203 0.000 0.851 50 R CB 1.835 32.211 30.300 0.128 0.000 1.161 50 R HN 0.734 nan 8.270 nan 0.000 0.446 51 L N 5.043 126.452 121.223 0.311 0.000 2.280 51 L HA 0.421 4.761 4.340 0.000 0.000 0.287 51 L C -0.976 176.024 176.870 0.216 0.000 1.023 51 L CA 0.113 55.159 54.840 0.343 0.000 0.819 51 L CB 1.185 43.493 42.059 0.416 0.000 1.212 51 L HN 0.795 nan 8.230 nan 0.000 0.420 52 E N 3.426 123.606 120.200 -0.034 0.000 2.429 52 E HA 0.925 5.275 4.350 0.000 0.000 0.276 52 E C -0.775 175.393 176.600 -0.721 0.000 0.953 52 E CA -0.912 55.201 56.400 -0.479 0.000 0.787 52 E CB 2.055 31.678 29.700 -0.130 0.000 1.307 52 E HN 0.704 nan 8.360 nan 0.000 0.458 53 G N 0.267 108.272 108.800 -1.325 0.000 2.348 53 G HA2 0.351 4.311 3.960 0.000 0.000 0.296 53 G HA3 0.351 4.311 3.960 0.000 0.000 0.296 53 G C -1.702 172.459 174.900 -1.231 0.000 1.258 53 G CA -0.697 43.834 45.100 -0.947 0.000 0.868 53 G HN 0.490 nan 8.290 nan 0.000 0.488 54 Q N -1.509 117.953 119.800 -0.563 0.000 2.501 54 Q HA 0.649 4.989 4.340 0.000 0.000 0.288 54 Q C -1.460 174.396 176.000 -0.240 0.000 1.051 54 Q CA -0.951 54.546 55.803 -0.510 0.000 0.788 54 Q CB 3.296 31.394 28.738 -1.067 0.000 1.469 54 Q HN 0.432 nan 8.270 nan 0.000 0.416 55 V N 1.785 121.494 119.914 -0.342 0.000 2.409 55 V HA 0.524 4.645 4.120 0.000 0.000 0.291 55 V C -1.143 174.688 176.094 -0.438 0.000 1.020 55 V CA -0.554 61.611 62.300 -0.225 0.000 0.848 55 V CB 0.591 32.362 31.823 -0.087 0.000 0.990 55 V HN 0.528 nan 8.190 nan 0.000 0.430 56 F N 2.700 122.649 119.950 -0.001 0.000 2.492 56 F HA 0.597 5.124 4.527 0.000 0.000 0.327 56 F C 0.573 176.369 175.800 -0.006 0.000 1.079 56 F CA -0.969 57.023 58.000 -0.012 0.000 0.967 56 F CB 1.317 40.301 39.000 -0.026 0.000 1.169 56 F HN 0.661 nan 8.300 nan 0.000 0.472 57 D N 0.291 120.788 120.400 0.163 0.000 2.469 57 D HA 0.270 4.910 4.640 0.000 0.000 0.278 57 D C 1.455 177.806 176.300 0.084 0.000 1.231 57 D CA -0.515 53.538 54.000 0.087 0.000 1.075 57 D CB -0.089 40.737 40.800 0.043 0.000 1.121 57 D HN 0.592 nan 8.370 nan 0.000 0.571 58 G N -1.322 107.504 108.800 0.044 0.000 2.625 58 G HA2 -0.071 3.889 3.960 0.000 0.000 0.214 58 G HA3 -0.071 3.889 3.960 0.000 0.000 0.214 58 G C 1.174 176.085 174.900 0.019 0.000 1.132 58 G CA 0.219 45.334 45.100 0.026 0.000 0.782 58 G HN 0.373 nan 8.290 nan 0.000 0.538 59 L N -0.697 120.545 121.223 0.031 0.000 2.616 59 L HA 0.294 4.634 4.340 0.000 0.000 0.229 59 L C 1.912 178.798 176.870 0.027 0.000 1.110 59 L CA 0.487 55.340 54.840 0.022 0.000 0.884 59 L CB 0.363 42.436 42.059 0.024 0.000 1.115 59 L HN 0.322 nan 8.230 nan 0.000 0.481 60 G N 0.719 109.554 108.800 0.058 0.000 2.141 60 G HA2 -0.229 3.731 3.960 0.000 0.000 0.231 60 G HA3 -0.229 3.731 3.960 0.000 0.000 0.231 60 G C 0.069 175.099 174.900 0.217 0.000 0.984 60 G CA -0.349 44.776 45.100 0.043 0.000 0.660 60 G HN 0.170 nan 8.290 nan 0.000 0.525 61 L N 2.130 123.483 121.223 0.215 0.000 2.289 61 L HA 0.450 4.790 4.340 0.000 0.000 0.285 61 L C -1.606 175.371 176.870 0.179 0.000 1.049 61 L CA -2.269 52.693 54.840 0.203 0.000 0.804 61 L CB 1.407 43.520 42.059 0.091 0.000 1.195 61 L HN -0.045 nan 8.230 nan 0.000 0.428 62 P HA 0.100 nan 4.420 nan 0.000 0.271 62 P C -0.930 176.292 177.300 -0.129 0.000 1.216 62 P CA -0.460 62.493 63.100 -0.245 0.000 0.771 62 P CB 1.053 32.582 31.700 -0.286 0.000 0.864 63 L N 4.954 126.088 121.223 -0.149 0.000 2.331 63 L HA 0.233 4.573 4.340 0.000 0.000 0.278 63 L C 1.869 178.688 176.870 -0.086 0.000 1.106 63 L CA 0.608 55.392 54.840 -0.093 0.000 0.824 63 L CB -0.015 41.995 42.059 -0.081 0.000 1.142 63 L HN 0.326 nan 8.230 nan 0.000 0.443 64 R N 1.205 121.652 120.500 -0.089 0.000 2.432 64 R HA 0.110 4.450 4.340 0.000 0.000 0.260 64 R C -0.373 175.797 176.300 -0.218 0.000 0.935 64 R CA 0.167 56.218 56.100 -0.082 0.000 1.080 64 R CB 0.242 30.503 30.300 -0.064 0.000 1.155 64 R HN 0.744 nan 8.270 nan 0.000 0.531 65 D N -0.720 119.542 120.400 -0.230 0.000 2.623 65 D HA 0.040 4.680 4.640 0.000 0.000 0.252 65 D C -0.062 176.197 176.300 -0.069 0.000 1.294 65 D CA -0.330 53.465 54.000 -0.341 0.000 0.824 65 D CB 0.379 41.114 40.800 -0.109 0.000 1.070 65 D HN -0.165 nan 8.370 nan 0.000 0.487 66 V N 0.467 120.343 119.914 -0.063 0.000 2.644 66 V HA 0.543 4.663 4.120 0.000 0.000 0.295 66 V C -0.872 175.269 176.094 0.079 0.000 1.053 66 V CA -0.911 61.398 62.300 0.015 0.000 0.987 66 V CB 1.659 33.454 31.823 -0.046 0.000 1.006 66 V HN 0.276 nan 8.190 nan 0.000 0.472 67 L N 7.138 128.445 121.223 0.140 0.000 2.333 67 L HA 0.651 4.991 4.340 0.000 0.000 0.280 67 L C -0.871 176.092 176.870 0.155 0.000 1.004 67 L CA -0.061 54.892 54.840 0.188 0.000 0.820 67 L CB 1.431 43.647 42.059 0.262 0.000 1.247 67 L HN 0.513 nan 8.230 nan 0.000 0.416 68 I N 3.989 124.616 120.570 0.095 0.000 2.569 68 I HA 0.522 4.692 4.170 0.000 0.000 0.296 68 I C -0.308 175.957 176.117 0.248 0.000 1.028 68 I CA -0.488 60.851 61.300 0.065 0.000 1.082 68 I CB 1.793 39.705 38.000 -0.148 0.000 1.264 68 I HN 0.671 nan 8.210 nan 0.000 0.429 69 E N 5.561 125.865 120.200 0.173 0.000 2.317 69 E HA 0.706 5.056 4.350 0.000 0.000 0.270 69 E C -1.057 175.494 176.600 -0.081 0.000 0.885 69 E CA -0.755 55.704 56.400 0.098 0.000 0.760 69 E CB 3.569 33.465 29.700 0.327 0.000 1.227 69 E HN 0.569 nan 8.360 nan 0.000 0.434 70 I N -1.876 118.514 120.570 -0.299 0.000 2.828 70 I HA 0.637 4.807 4.170 0.000 0.000 0.302 70 I C -1.212 174.974 176.117 0.115 0.000 1.101 70 I CA -0.909 60.258 61.300 -0.222 0.000 1.031 70 I CB 2.452 40.090 38.000 -0.604 0.000 1.231 70 I HN 0.594 nan 8.210 nan 0.000 0.427 71 W N 6.381 127.689 121.300 0.014 0.000 2.781 71 W HA 0.566 5.226 4.660 0.001 0.000 0.333 71 W C -1.875 174.736 176.519 0.153 0.000 1.047 71 W CA -0.458 56.977 57.345 0.149 0.000 1.236 71 W CB 2.082 31.657 29.460 0.191 0.000 1.394 71 W HN 0.898 nan 8.180 nan 0.000 0.466 72 Q N 3.706 123.245 119.800 -0.435 0.000 2.565 72 Q HA 0.795 5.135 4.340 0.000 0.000 0.294 72 Q C -1.511 174.095 176.000 -0.658 0.000 1.005 72 Q CA -1.025 54.521 55.803 -0.428 0.000 0.771 72 Q CB 1.936 30.561 28.738 -0.190 0.000 1.486 72 Q HN 0.387 nan 8.270 nan 0.000 0.422 73 A N 0.727 123.046 122.820 -0.834 0.000 2.252 73 A HA 0.556 4.876 4.320 0.000 0.000 0.305 73 A C -0.470 176.912 177.584 -0.336 0.000 1.097 73 A CA -0.013 51.445 52.037 -0.965 0.000 0.849 73 A CB 0.236 18.448 19.000 -1.313 0.000 1.142 73 A HN 0.878 nan 8.150 nan 0.000 0.499 74 D N -0.946 119.277 120.400 -0.294 0.000 2.376 74 D HA 0.114 4.754 4.640 0.000 0.000 0.268 74 D C 1.051 177.080 176.300 -0.452 0.000 1.252 74 D CA 0.507 54.221 54.000 -0.477 0.000 1.041 74 D CB -0.495 40.120 40.800 -0.309 0.000 1.109 74 D HN 0.319 nan 8.370 nan 0.000 0.552 75 T N -1.774 112.514 114.554 -0.443 0.000 2.977 75 T HA -0.092 4.258 4.350 0.000 0.000 0.271 75 T C 0.749 175.306 174.700 -0.237 0.000 1.105 75 T CA 0.888 62.795 62.100 -0.323 0.000 1.116 75 T CB -0.546 68.156 68.868 -0.276 0.000 0.878 75 T HN 0.303 nan 8.240 nan 0.000 0.509 76 N N 0.299 118.871 118.700 -0.214 0.000 2.235 76 N HA 0.206 4.946 4.740 0.000 0.000 0.209 76 N C 1.105 176.516 175.510 -0.165 0.000 1.122 76 N CA 0.669 53.624 53.050 -0.158 0.000 0.845 76 N CB 0.656 39.073 38.487 -0.116 0.000 1.004 76 N HN 0.514 nan 8.380 nan 0.000 0.499 77 G N 0.489 109.148 108.800 -0.235 0.000 2.198 77 G HA2 -0.240 3.721 3.960 0.000 0.000 0.257 77 G HA3 -0.240 3.721 3.960 0.000 0.000 0.257 77 G C -0.303 174.430 174.900 -0.278 0.000 1.042 77 G CA 0.114 45.053 45.100 -0.270 0.000 0.791 77 G HN 0.170 nan 8.290 nan 0.000 0.502 78 V N 0.170 119.918 119.914 -0.276 0.000 2.495 78 V HA 0.585 4.705 4.120 0.000 0.000 0.298 78 V C -0.046 175.905 176.094 -0.238 0.000 1.031 78 V CA -1.317 60.880 62.300 -0.172 0.000 0.871 78 V CB 1.490 33.276 31.823 -0.062 0.000 0.988 78 V HN 0.237 nan 8.190 nan 0.000 0.432 79 Y N 5.556 125.844 120.300 -0.019 0.000 2.316 79 Y HA 0.320 4.870 4.550 0.001 0.000 0.331 79 Y C -1.560 174.399 175.900 0.098 0.000 1.083 79 Y CA -2.191 55.895 58.100 -0.023 0.000 1.206 79 Y CB 1.130 39.621 38.460 0.053 0.000 1.195 79 Y HN 0.431 nan 8.280 nan 0.000 0.497 80 P HA 0.004 nan 4.420 nan 0.000 0.235 80 P C -0.541 176.969 177.300 0.349 0.000 1.765 80 P CA 0.304 63.560 63.100 0.260 0.000 1.034 80 P CB 0.284 32.114 31.700 0.217 0.000 1.984 81 S N 0.990 116.883 115.700 0.323 0.000 2.548 81 S HA 0.193 4.664 4.470 0.000 0.000 0.276 81 S C 1.040 175.732 174.600 0.153 0.000 1.129 81 S CA -0.550 57.803 58.200 0.256 0.000 0.931 81 S CB 1.524 64.936 63.200 0.352 0.000 1.068 81 S HN 0.131 nan 8.310 nan 0.000 0.480 82 Q N 2.270 122.122 119.800 0.086 0.000 2.364 82 Q HA -0.034 4.307 4.340 0.000 0.000 0.209 82 Q C 1.869 177.901 176.000 0.053 0.000 0.977 82 Q CA 1.279 57.116 55.803 0.056 0.000 0.885 82 Q CB -0.164 28.589 28.738 0.025 0.000 0.941 82 Q HN 0.783 nan 8.270 nan 0.000 0.464 83 A N 0.979 123.833 122.820 0.058 0.000 2.169 83 A HA -0.073 4.247 4.320 0.000 0.000 0.212 83 A C 0.724 178.351 177.584 0.070 0.000 1.153 83 A CA 0.099 52.162 52.037 0.043 0.000 0.756 83 A CB 0.084 19.092 19.000 0.014 0.000 0.813 83 A HN 0.165 nan 8.150 nan 0.000 0.471 84 D N 1.232 121.701 120.400 0.116 0.000 2.358 84 D HA 0.097 4.737 4.640 0.000 0.000 0.258 84 D C 0.578 176.934 176.300 0.094 0.000 1.223 84 D CA 0.886 54.970 54.000 0.141 0.000 0.886 84 D CB 0.847 41.772 40.800 0.208 0.000 1.120 84 D HN 0.214 nan 8.370 nan 0.000 0.482 85 T N 0.810 115.411 114.554 0.078 0.000 3.258 85 T HA 0.119 4.469 4.350 0.000 0.000 0.263 85 T C 1.052 175.782 174.700 0.050 0.000 0.983 85 T CA -0.293 61.840 62.100 0.054 0.000 0.907 85 T CB 0.083 68.976 68.868 0.041 0.000 1.096 85 T HN 0.369 nan 8.240 nan 0.000 0.556 86 Q N 1.112 120.948 119.800 0.059 0.000 2.432 86 Q HA 0.235 4.575 4.340 0.000 0.000 0.205 86 Q C 1.291 177.309 176.000 0.031 0.000 0.945 86 Q CA 0.247 56.077 55.803 0.045 0.000 0.924 86 Q CB -0.007 28.759 28.738 0.046 0.000 1.016 86 Q HN 0.817 nan 8.270 nan 0.000 0.503 87 G N 2.912 111.732 108.800 0.032 0.000 2.368 87 G HA2 -0.226 3.734 3.960 0.000 0.000 0.290 87 G HA3 -0.226 3.734 3.960 0.000 0.000 0.290 87 G C -0.276 174.635 174.900 0.019 0.000 1.098 87 G CA -0.103 45.011 45.100 0.024 0.000 1.073 87 G HN 0.366 nan 8.290 nan 0.000 0.511 88 N N -0.703 118.065 118.700 0.113 0.000 2.904 88 N HA -0.137 4.603 4.740 0.000 0.000 0.279 88 N C -0.135 175.522 175.510 0.245 0.000 1.202 88 N CA 1.663 54.793 53.050 0.132 0.000 0.906 88 N CB -0.471 38.071 38.487 0.092 0.000 0.991 88 N HN 0.646 nan 8.380 nan 0.000 0.625 89 F N -0.027 119.945 119.950 0.037 0.000 2.630 89 F HA 0.191 4.718 4.527 0.000 0.000 0.325 89 F C 0.215 176.068 175.800 0.089 0.000 1.184 89 F CA -1.019 57.008 58.000 0.044 0.000 1.011 89 F CB 0.782 39.782 39.000 -0.000 0.000 1.268 89 F HN -0.167 nan 8.300 nan 0.000 0.480 90 L N 5.317 126.344 121.223 -0.326 0.000 2.270 90 L HA 0.349 4.689 4.340 0.000 0.000 0.210 90 L C 1.704 178.415 176.870 -0.266 0.000 1.104 90 L CA 2.052 56.795 54.840 -0.161 0.000 0.804 90 L CB -0.579 41.495 42.059 0.025 0.000 0.937 90 L HN 1.036 nan 8.230 nan 0.000 0.450 91 G N -1.627 106.507 108.800 -1.110 0.000 2.245 91 G HA2 -0.372 3.588 3.960 0.000 0.000 0.264 91 G HA3 -0.372 3.588 3.960 0.000 0.000 0.264 91 G C 0.084 174.975 174.900 -0.014 0.000 0.985 91 G CA 0.559 45.148 45.100 -0.851 0.000 0.625 91 G HN 0.427 nan 8.290 nan 0.000 0.536 92 W N 0.670 121.984 121.300 0.025 0.000 2.781 92 W HA 0.646 5.306 4.660 0.000 0.000 0.345 92 W C 0.190 176.777 176.519 0.113 0.000 1.085 92 W CA 0.010 57.477 57.345 0.204 0.000 1.198 92 W CB 1.805 31.417 29.460 0.252 0.000 1.423 92 W HN 0.697 nan 8.180 nan 0.000 0.532 93 G N 3.193 111.447 108.800 -0.910 0.000 2.698 93 G HA2 0.618 4.578 3.960 0.000 0.000 0.293 93 G HA3 0.618 4.578 3.960 0.000 0.000 0.293 93 G C -2.309 172.060 174.900 -0.884 0.000 1.437 93 G CA -1.203 43.450 45.100 -0.744 0.000 0.852 93 G HN 0.634 nan 8.290 nan 0.000 0.499 94 R N -0.610 119.618 120.500 -0.453 0.000 2.651 94 R HA 0.777 5.117 4.340 0.000 0.000 0.278 94 R C -1.259 174.990 176.300 -0.085 0.000 1.010 94 R CA -0.426 55.581 56.100 -0.156 0.000 0.896 94 R CB 2.463 32.657 30.300 -0.178 0.000 1.211 94 R HN 0.780 nan 8.270 nan 0.000 0.456 95 T N 0.893 115.394 114.554 -0.088 0.000 2.749 95 T HA 0.658 5.008 4.350 0.000 0.000 0.310 95 T C -1.115 173.558 174.700 -0.045 0.000 1.496 95 T CA -0.144 61.840 62.100 -0.194 0.000 1.006 95 T CB 1.497 70.013 68.868 -0.588 0.000 1.457 95 T HN 0.754 nan 8.240 nan 0.000 0.497 96 G N 0.217 109.013 108.800 -0.007 0.000 3.108 96 G HA2 0.803 4.763 3.960 0.000 0.000 0.268 96 G HA3 0.803 4.763 3.960 0.000 0.000 0.268 96 G C -0.844 174.106 174.900 0.083 0.000 1.361 96 G CA -0.220 44.920 45.100 0.067 0.000 1.047 96 G HN 0.992 nan 8.290 nan 0.000 0.540 97 A N -0.571 122.308 122.820 0.098 0.000 2.306 97 A HA 0.616 4.936 4.320 0.000 0.000 0.330 97 A C -0.417 177.231 177.584 0.106 0.000 1.146 97 A CA -0.415 51.707 52.037 0.142 0.000 0.827 97 A CB 1.154 20.235 19.000 0.135 0.000 1.178 97 A HN 0.653 nan 8.150 nan 0.000 0.490 98 D N 0.670 121.133 120.400 0.104 0.000 2.417 98 D HA 0.129 4.769 4.640 0.000 0.000 0.250 98 D C 0.406 176.825 176.300 0.199 0.000 1.166 98 D CA -0.001 54.040 54.000 0.068 0.000 0.881 98 D CB -0.001 40.842 40.800 0.071 0.000 1.164 98 D HN 0.296 nan 8.370 nan 0.000 0.467 99 F N 2.635 122.584 119.950 -0.000 0.000 2.346 99 F HA 0.014 4.541 4.527 0.000 0.000 0.301 99 F C 2.095 177.897 175.800 0.005 0.000 1.070 99 F CA 1.091 59.085 58.000 -0.011 0.000 1.407 99 F CB -0.936 38.070 39.000 0.011 0.000 1.072 99 F HN 0.525 nan 8.300 nan 0.000 0.543 100 G N -0.797 108.125 108.800 0.204 0.000 2.765 100 G HA2 -0.087 3.873 3.960 0.000 0.000 0.218 100 G HA3 -0.087 3.873 3.960 0.000 0.000 0.218 100 G C 1.632 176.600 174.900 0.113 0.000 1.271 100 G CA 0.789 45.965 45.100 0.128 0.000 0.865 100 G HN 0.314 nan 8.290 nan 0.000 0.604 101 T N -1.468 113.156 114.554 0.117 0.000 2.684 101 T HA 0.218 4.569 4.350 0.000 0.000 0.267 101 T C 2.082 176.914 174.700 0.220 0.000 1.036 101 T CA 1.897 64.094 62.100 0.163 0.000 1.148 101 T CB -0.605 68.348 68.868 0.142 0.000 0.863 101 T HN 1.712 nan 8.240 nan 0.000 0.436 102 G N 0.270 109.179 108.800 0.182 0.000 2.176 102 G HA2 -0.140 3.821 3.960 0.000 0.000 0.232 102 G HA3 -0.140 3.821 3.960 0.000 0.000 0.232 102 G C -0.097 174.835 174.900 0.054 0.000 0.986 102 G CA -0.141 45.013 45.100 0.091 0.000 0.643 102 G HN 0.547 nan 8.290 nan 0.000 0.522 103 F N 1.760 121.687 119.950 -0.038 0.000 2.399 103 F HA 0.637 5.164 4.527 0.001 0.000 0.342 103 F C 1.188 176.964 175.800 -0.040 0.000 1.106 103 F CA -0.650 57.281 58.000 -0.114 0.000 1.196 103 F CB 0.527 39.440 39.000 -0.145 0.000 1.163 103 F HN 0.300 nan 8.300 nan 0.000 0.547 104 W N 1.456 122.792 121.300 0.060 0.000 2.719 104 W HA 0.781 5.441 4.660 0.001 0.000 0.352 104 W C -1.243 175.303 176.519 0.044 0.000 1.085 104 W CA -1.304 56.041 57.345 -0.000 0.000 1.187 104 W CB 1.009 30.452 29.460 -0.030 0.000 1.417 104 W HN 0.593 nan 8.180 nan 0.000 0.557 105 S N 0.385 116.196 115.700 0.184 0.000 2.595 105 S HA 0.789 5.260 4.470 0.000 0.000 0.270 105 S C -1.830 172.737 174.600 -0.055 0.000 1.145 105 S CA -0.790 57.485 58.200 0.126 0.000 0.825 105 S CB 1.999 65.219 63.200 0.032 0.000 1.107 105 S HN 0.401 nan 8.310 nan 0.000 0.461 106 F N 0.652 120.748 119.950 0.244 0.000 2.588 106 F HA 0.552 5.079 4.527 0.000 0.000 0.310 106 F C -0.162 175.723 175.800 0.142 0.000 1.082 106 F CA -0.780 57.327 58.000 0.179 0.000 0.929 106 F CB 2.148 41.260 39.000 0.186 0.000 1.254 106 F HN 0.549 nan 8.300 nan 0.000 0.455 107 N N 1.538 120.412 118.700 0.290 0.000 2.469 107 N HA 0.424 5.164 4.740 0.000 0.000 0.253 107 N C -0.454 175.190 175.510 0.222 0.000 0.970 107 N CA 0.031 53.204 53.050 0.206 0.000 0.940 107 N CB 2.013 40.583 38.487 0.138 0.000 1.128 107 N HN 0.738 nan 8.380 nan 0.000 0.503 108 T N 0.922 115.601 114.554 0.208 0.000 2.598 108 T HA 0.600 4.950 4.350 0.000 0.000 0.289 108 T C -1.319 173.454 174.700 0.122 0.000 1.056 108 T CA -0.293 61.931 62.100 0.206 0.000 1.088 108 T CB 0.846 69.843 68.868 0.216 0.000 1.519 108 T HN 0.121 nan 8.240 nan 0.000 0.488 109 I N 1.622 122.232 120.570 0.067 0.000 2.693 109 I HA 0.516 4.686 4.170 0.000 0.000 0.303 109 I C -0.155 175.880 176.117 -0.135 0.000 1.025 109 I CA -0.836 60.410 61.300 -0.090 0.000 1.086 109 I CB 1.853 39.681 38.000 -0.286 0.000 1.268 109 I HN 0.529 nan 8.210 nan 0.000 0.440 110 K N 6.848 127.121 120.400 -0.211 0.000 2.349 110 K HA 0.318 4.638 4.320 0.000 0.000 0.288 110 K C -2.337 174.050 176.600 -0.355 0.000 1.058 110 K CA -1.388 54.678 56.287 -0.369 0.000 0.953 110 K CB 0.571 32.789 32.500 -0.470 0.000 0.997 110 K HN 0.285 nan 8.250 nan 0.000 0.477 111 P HA 0.038 nan 4.420 nan 0.000 0.271 111 P C -0.188 176.937 177.300 -0.291 0.000 1.218 111 P CA -0.259 62.657 63.100 -0.307 0.000 0.780 111 P CB 1.005 32.538 31.700 -0.278 0.000 0.901 112 G N 1.433 110.065 108.800 -0.279 0.000 2.504 112 G HA2 0.473 4.433 3.960 0.000 0.000 0.288 112 G HA3 0.473 4.433 3.960 0.000 0.000 0.288 112 G C -0.244 174.550 174.900 -0.176 0.000 1.182 112 G CA -0.483 44.492 45.100 -0.209 0.000 0.894 112 G HN 0.671 nan 8.290 nan 0.000 0.521 113 A N -0.392 122.367 122.820 -0.101 0.000 2.540 113 A HA 0.455 4.775 4.320 0.000 0.000 0.239 113 A C 0.177 177.732 177.584 -0.048 0.000 1.061 113 A CA 0.079 52.092 52.037 -0.040 0.000 0.758 113 A CB 0.254 19.253 19.000 -0.001 0.000 0.991 113 A HN 0.828 nan 8.150 nan 0.000 0.502 114 V N 4.607 124.526 119.914 0.008 0.000 2.628 114 V HA 0.365 4.485 4.120 0.000 0.000 0.306 114 V C -2.292 173.858 176.094 0.093 0.000 1.045 114 V CA -1.734 60.591 62.300 0.041 0.000 0.905 114 V CB 1.774 33.656 31.823 0.099 0.000 0.997 114 V HN 0.787 nan 8.190 nan 0.000 0.436 115 P HA 0.216 nan 4.420 nan 0.000 0.266 115 P C 0.158 177.508 177.300 0.083 0.000 1.195 115 P CA 0.471 63.613 63.100 0.070 0.000 0.768 115 P CB 0.562 32.297 31.700 0.059 0.000 0.838 116 G N 2.509 111.346 108.800 0.061 0.000 2.642 116 G HA2 0.422 4.383 3.960 0.000 0.000 0.291 116 G HA3 0.422 4.383 3.960 0.000 0.000 0.291 116 G C -0.529 174.390 174.900 0.031 0.000 1.345 116 G CA -0.853 44.276 45.100 0.047 0.000 1.043 116 G HN 0.345 nan 8.290 nan 0.000 0.528 117 R N -0.248 120.261 120.500 0.016 0.000 2.679 117 R HA 0.282 4.622 4.340 0.000 0.000 0.269 117 R C -0.092 176.213 176.300 0.009 0.000 1.076 117 R CA -0.193 55.912 56.100 0.010 0.000 1.160 117 R CB 0.334 30.633 30.300 -0.001 0.000 1.054 117 R HN 0.569 nan 8.270 nan 0.000 0.507 118 K N 0.868 121.273 120.400 0.008 0.000 3.451 118 K HA -0.249 4.071 4.320 0.000 0.000 0.273 118 K C 0.603 177.209 176.600 0.009 0.000 0.944 118 K CA 0.533 56.824 56.287 0.007 0.000 0.734 118 K CB -1.745 30.756 32.500 0.003 0.000 1.437 118 K HN 1.159 nan 8.250 nan 0.000 0.454 119 G N -0.184 108.624 108.800 0.013 0.000 2.200 119 G HA2 -0.423 3.538 3.960 0.000 0.000 0.267 119 G HA3 -0.423 3.538 3.960 0.000 0.000 0.267 119 G C 0.287 175.196 174.900 0.015 0.000 0.993 119 G CA 0.847 45.955 45.100 0.014 0.000 0.701 119 G HN 0.893 nan 8.290 nan 0.000 0.524 120 S N -1.171 114.539 115.700 0.017 0.000 2.655 120 S HA 0.758 5.228 4.470 0.000 0.000 0.265 120 S C 0.011 174.629 174.600 0.029 0.000 1.240 120 S CA 0.379 58.591 58.200 0.019 0.000 0.986 120 S CB 1.983 65.193 63.200 0.016 0.000 0.985 120 S HN 0.595 nan 8.310 nan 0.000 0.562 121 T N 1.611 116.186 114.554 0.035 0.000 2.879 121 T HA 0.397 4.748 4.350 0.000 0.000 0.290 121 T C -0.843 173.897 174.700 0.068 0.000 0.993 121 T CA -0.603 61.526 62.100 0.048 0.000 0.975 121 T CB 1.376 70.267 68.868 0.039 0.000 0.981 121 T HN 0.641 nan 8.240 nan 0.000 0.439 122 Q N 1.407 121.266 119.800 0.098 0.000 2.259 122 Q HA 0.666 5.007 4.340 0.000 0.000 0.246 122 Q C 0.097 176.211 176.000 0.190 0.000 0.920 122 Q CA -0.819 55.070 55.803 0.143 0.000 0.895 122 Q CB 1.360 30.206 28.738 0.180 0.000 1.220 122 Q HN 0.810 nan 8.270 nan 0.000 0.439 123 A N 3.280 126.251 122.820 0.251 0.000 2.366 123 A HA 0.350 4.670 4.320 0.000 0.000 0.249 123 A C -2.222 175.555 177.584 0.322 0.000 1.084 123 A CA -1.226 50.976 52.037 0.275 0.000 0.794 123 A CB -0.331 18.876 19.000 0.344 0.000 1.034 123 A HN 0.434 nan 8.150 nan 0.000 0.491 124 P HA 0.159 nan 4.420 nan 0.000 0.264 124 P C -0.597 176.815 177.300 0.188 0.000 1.193 124 P CA 0.931 64.115 63.100 0.141 0.000 0.763 124 P CB 0.278 32.016 31.700 0.062 0.000 0.810 125 H N 1.726 120.733 119.070 -0.106 0.000 2.990 125 H HA 0.579 5.135 4.556 0.000 0.000 0.336 125 H C -1.488 173.688 175.328 -0.254 0.000 1.306 125 H CA -1.036 54.749 56.048 -0.438 0.000 1.118 125 H CB 0.851 30.049 29.762 -0.940 0.000 1.856 125 H HN 0.171 nan 8.280 nan 0.000 0.538 126 I N 1.542 121.940 120.570 -0.286 0.000 2.466 126 I HA 0.179 4.349 4.170 0.000 0.000 0.289 126 I C -0.176 175.898 176.117 -0.072 0.000 1.026 126 I CA -0.629 60.556 61.300 -0.191 0.000 1.078 126 I CB 2.152 40.040 38.000 -0.188 0.000 1.249 126 I HN 0.435 nan 8.210 nan 0.000 0.429 127 S N 6.689 122.428 115.700 0.066 0.000 2.523 127 S HA 0.550 5.020 4.470 0.000 0.000 0.275 127 S C -0.458 174.219 174.600 0.128 0.000 1.281 127 S CA -0.349 57.955 58.200 0.174 0.000 1.050 127 S CB 0.889 64.273 63.200 0.307 0.000 0.937 127 S HN 0.413 nan 8.310 nan 0.000 0.492 128 L N 4.504 125.802 121.223 0.125 0.000 2.401 128 L HA 0.740 5.080 4.340 0.000 0.000 0.266 128 L C -1.298 175.618 176.870 0.076 0.000 0.991 128 L CA -0.737 54.133 54.840 0.050 0.000 0.818 128 L CB 1.466 43.517 42.059 -0.013 0.000 1.321 128 L HN 0.687 nan 8.230 nan 0.000 0.413 129 I N 4.325 124.876 120.570 -0.032 0.000 2.608 129 I HA 0.486 4.657 4.170 0.000 0.000 0.295 129 I C -1.263 174.637 176.117 -0.362 0.000 1.049 129 I CA -0.789 60.366 61.300 -0.240 0.000 1.063 129 I CB 1.921 39.719 38.000 -0.336 0.000 1.248 129 I HN 0.456 nan 8.210 nan 0.000 0.424 130 I N 7.189 127.452 120.570 -0.510 0.000 2.378 130 I HA 0.401 4.571 4.170 0.000 0.000 0.291 130 I C -0.962 174.809 176.117 -0.578 0.000 0.992 130 I CA -0.318 60.733 61.300 -0.415 0.000 1.154 130 I CB 1.097 38.926 38.000 -0.286 0.000 1.315 130 I HN 0.370 nan 8.210 nan 0.000 0.448 131 F N 3.859 123.762 119.950 -0.078 0.000 2.551 131 F HA 0.851 5.378 4.527 0.000 0.000 0.316 131 F C 0.298 176.077 175.800 -0.036 0.000 1.089 131 F CA -0.535 57.432 58.000 -0.055 0.000 0.915 131 F CB 2.207 41.199 39.000 -0.012 0.000 1.186 131 F HN 0.616 nan 8.300 nan 0.000 0.456 132 A N 1.881 124.799 122.820 0.164 0.000 2.489 132 A HA 0.525 4.845 4.320 0.000 0.000 0.293 132 A C -1.105 176.502 177.584 0.038 0.000 1.004 132 A CA -1.087 51.002 52.037 0.086 0.000 0.626 132 A CB 0.872 19.889 19.000 0.029 0.000 1.345 132 A HN 0.805 nan 8.150 nan 0.000 0.447 133 R N 0.157 120.664 120.500 0.011 0.000 2.583 133 R HA 0.356 4.696 4.340 0.000 0.000 0.274 133 R C 1.333 177.617 176.300 -0.026 0.000 0.998 133 R CA 2.167 58.252 56.100 -0.024 0.000 1.081 133 R CB -0.005 30.260 30.300 -0.058 0.000 0.940 133 R HN 2.522 nan 8.270 nan 0.000 0.413 134 G N 3.657 112.442 108.800 -0.026 0.000 2.205 134 G HA2 -0.286 3.674 3.960 0.000 0.000 0.261 134 G HA3 -0.286 3.674 3.960 0.000 0.000 0.261 134 G C 0.192 175.070 174.900 -0.036 0.000 0.980 134 G CA 0.327 45.409 45.100 -0.030 0.000 0.632 134 G HN 0.574 nan 8.290 nan 0.000 0.533 135 I N 1.822 122.373 120.570 -0.032 0.000 2.330 135 I HA 0.246 4.416 4.170 0.000 0.000 0.286 135 I C 0.925 177.031 176.117 -0.019 0.000 1.025 135 I CA -0.888 60.380 61.300 -0.054 0.000 1.197 135 I CB 1.160 39.113 38.000 -0.078 0.000 1.358 135 I HN -0.040 nan 8.210 nan 0.000 0.467 136 N N 6.353 125.037 118.700 -0.027 0.000 2.270 136 N HA 0.105 4.845 4.740 0.000 0.000 0.181 136 N C 0.232 175.750 175.510 0.013 0.000 1.016 136 N CA 1.177 54.225 53.050 -0.004 0.000 0.870 136 N CB 0.423 38.904 38.487 -0.010 0.000 0.979 136 N HN 0.472 nan 8.380 nan 0.000 0.431 137 I N -0.246 120.314 120.570 -0.015 0.000 2.569 137 I HA 0.275 4.445 4.170 0.000 0.000 0.290 137 I C 0.387 176.445 176.117 -0.098 0.000 1.088 137 I CA -1.211 60.087 61.300 -0.004 0.000 1.047 137 I CB 2.169 40.163 38.000 -0.009 0.000 1.237 137 I HN -0.156 nan 8.210 nan 0.000 0.421 138 G N 6.362 115.105 108.800 -0.095 0.000 2.224 138 G HA2 0.194 4.154 3.960 0.000 0.000 0.239 138 G HA3 0.194 4.154 3.960 0.000 0.000 0.239 138 G C -0.276 174.269 174.900 -0.592 0.000 1.240 138 G CA -0.197 44.560 45.100 -0.571 0.000 0.896 138 G HN 0.492 nan 8.290 nan 0.000 0.496 139 L N 3.897 124.747 121.223 -0.622 0.000 2.265 139 L HA 0.248 4.588 4.340 0.000 0.000 0.288 139 L C 0.326 176.987 176.870 -0.347 0.000 1.058 139 L CA -0.751 53.774 54.840 -0.524 0.000 0.809 139 L CB 0.641 42.202 42.059 -0.830 0.000 1.179 139 L HN 0.507 nan 8.230 nan 0.000 0.429 140 H N 1.914 121.002 119.070 0.029 0.000 2.502 140 H HA 0.450 5.006 4.556 0.000 0.000 0.327 140 H C -0.121 175.432 175.328 0.376 0.000 1.099 140 H CA -0.026 56.128 56.048 0.177 0.000 1.323 140 H CB 2.138 32.022 29.762 0.204 0.000 1.450 140 H HN 0.514 nan 8.280 nan 0.000 0.502 141 T N 2.147 116.992 114.554 0.485 0.000 2.739 141 T HA 0.461 4.811 4.350 0.000 0.000 0.303 141 T C -1.007 173.936 174.700 0.405 0.000 1.389 141 T CA -0.796 61.574 62.100 0.450 0.000 1.001 141 T CB 1.707 70.769 68.868 0.322 0.000 1.436 141 T HN 0.619 nan 8.240 nan 0.000 0.500 142 R N 0.789 121.526 120.500 0.395 0.000 2.750 142 R HA 0.742 5.083 4.340 0.000 0.000 0.281 142 R C -1.436 174.827 176.300 -0.061 0.000 0.972 142 R CA -0.870 55.337 56.100 0.178 0.000 0.912 142 R CB 2.353 32.789 30.300 0.226 0.000 1.187 142 R HN 0.389 nan 8.270 nan 0.000 0.464 143 V N 3.438 123.105 119.914 -0.411 0.000 2.357 143 V HA 0.375 4.495 4.120 0.000 0.000 0.284 143 V C -0.977 174.628 176.094 -0.815 0.000 1.018 143 V CA -0.697 61.116 62.300 -0.811 0.000 0.841 143 V CB 0.742 31.959 31.823 -1.010 0.000 0.991 143 V HN 0.588 nan 8.190 nan 0.000 0.437 144 Y N 3.661 123.605 120.300 -0.592 0.000 2.568 144 Y HA 0.730 5.280 4.550 0.000 0.000 0.327 144 Y C -0.210 175.248 175.900 -0.736 0.000 1.163 144 Y CA -1.060 56.723 58.100 -0.528 0.000 1.219 144 Y CB 1.467 39.844 38.460 -0.137 0.000 1.308 144 Y HN 0.495 nan 8.280 nan 0.000 0.503 145 F N 0.700 120.702 119.950 0.087 0.000 2.458 145 F HA 0.230 4.757 4.527 0.000 0.000 0.336 145 F C 1.039 176.952 175.800 0.188 0.000 1.114 145 F CA -1.257 56.776 58.000 0.056 0.000 0.987 145 F CB 1.006 39.912 39.000 -0.157 0.000 1.130 145 F HN 0.556 nan 8.300 nan 0.000 0.458 146 D N 0.683 121.321 120.400 0.396 0.000 2.264 146 D HA -0.199 4.442 4.640 0.000 0.000 0.208 146 D C 0.947 177.390 176.300 0.238 0.000 0.966 146 D CA 1.227 55.389 54.000 0.269 0.000 0.864 146 D CB -0.421 40.514 40.800 0.225 0.000 0.933 146 D HN 0.622 nan 8.370 nan 0.000 0.499 147 D N 0.224 120.804 120.400 0.299 0.000 2.336 147 D HA -0.092 4.548 4.640 0.000 0.000 0.229 147 D C 0.538 176.938 176.300 0.166 0.000 1.061 147 D CA 0.187 54.307 54.000 0.200 0.000 0.875 147 D CB -0.231 40.684 40.800 0.193 0.000 0.904 147 D HN 0.147 nan 8.370 nan 0.000 0.525 148 E N 0.094 120.415 120.200 0.201 0.000 2.609 148 E HA 0.312 4.662 4.350 0.000 0.000 0.208 148 E C 1.335 178.017 176.600 0.136 0.000 1.013 148 E CA -0.234 56.264 56.400 0.163 0.000 1.093 148 E CB 0.831 30.663 29.700 0.221 0.000 1.129 148 E HN 0.287 nan 8.360 nan 0.000 0.450 149 A N 1.026 123.914 122.820 0.113 0.000 1.903 149 A HA -0.303 4.017 4.320 0.000 0.000 0.219 149 A C 2.159 179.779 177.584 0.061 0.000 1.191 149 A CA 2.135 54.221 52.037 0.081 0.000 0.638 149 A CB -0.241 18.799 19.000 0.066 0.000 0.823 149 A HN 0.232 nan 8.150 nan 0.000 0.451 150 E N -0.161 120.073 120.200 0.057 0.000 2.058 150 E HA -0.105 4.245 4.350 0.000 0.000 0.194 150 E C 2.051 178.679 176.600 0.047 0.000 0.997 150 E CA 1.824 58.249 56.400 0.043 0.000 0.801 150 E CB -0.460 29.263 29.700 0.038 0.000 0.746 150 E HN 0.524 nan 8.360 nan 0.000 0.450 151 A N 0.474 123.333 122.820 0.066 0.000 1.897 151 A HA -0.130 4.190 4.320 0.000 0.000 0.215 151 A C 1.943 179.576 177.584 0.082 0.000 1.181 151 A CA 1.397 53.481 52.037 0.078 0.000 0.620 151 A CB -0.585 18.476 19.000 0.103 0.000 0.821 151 A HN 0.256 nan 8.150 nan 0.000 0.443 152 N N 0.912 119.664 118.700 0.087 0.000 2.205 152 N HA -0.138 4.602 4.740 0.000 0.000 0.186 152 N C 1.809 177.303 175.510 -0.027 0.000 1.015 152 N CA 1.467 54.532 53.050 0.025 0.000 0.862 152 N CB -0.561 37.930 38.487 0.005 0.000 0.986 152 N HN 0.480 nan 8.380 nan 0.000 0.429 153 A N 1.186 124.006 122.820 0.000 0.000 1.978 153 A HA -0.125 4.195 4.320 0.000 0.000 0.220 153 A C 1.856 179.434 177.584 -0.010 0.000 1.170 153 A CA 1.393 53.425 52.037 -0.009 0.000 0.636 153 A CB -0.198 18.805 19.000 0.005 0.000 0.810 153 A HN 0.306 nan 8.150 nan 0.000 0.448 154 K N -0.064 120.339 120.400 0.004 0.000 2.358 154 K HA 0.078 4.398 4.320 0.000 0.000 0.197 154 K C -0.141 176.465 176.600 0.009 0.000 1.025 154 K CA -0.152 56.138 56.287 0.006 0.000 1.104 154 K CB 0.311 32.821 32.500 0.017 0.000 0.855 154 K HN 0.452 nan 8.250 nan 0.000 0.531 155 D N 1.991 122.393 120.400 0.003 0.000 2.417 155 D HA 0.015 4.656 4.640 0.000 0.000 0.250 155 D C -1.933 174.357 176.300 -0.018 0.000 1.166 155 D CA -1.762 52.246 54.000 0.014 0.000 0.881 155 D CB 1.507 42.317 40.800 0.016 0.000 1.164 155 D HN -0.123 nan 8.370 nan 0.000 0.467 156 P HA -0.157 nan 4.420 nan 0.000 0.215 156 P C 1.625 178.903 177.300 -0.036 0.000 1.157 156 P CA 0.535 63.623 63.100 -0.021 0.000 0.868 156 P CB 0.319 32.010 31.700 -0.015 0.000 0.788 157 V N -0.545 119.337 119.914 -0.052 0.000 2.295 157 V HA -0.223 3.898 4.120 0.000 0.000 0.246 157 V C 2.458 178.544 176.094 -0.015 0.000 1.049 157 V CA 1.644 63.899 62.300 -0.076 0.000 1.024 157 V CB -1.291 30.429 31.823 -0.171 0.000 0.648 157 V HN 0.071 nan 8.190 nan 0.000 0.447 158 L N 0.302 121.479 121.223 -0.077 0.000 2.079 158 L HA -0.181 4.159 4.340 0.000 0.000 0.210 158 L C 2.276 179.120 176.870 -0.044 0.000 1.081 158 L CA 1.483 56.256 54.840 -0.112 0.000 0.752 158 L CB -0.648 41.225 42.059 -0.309 0.000 0.896 158 L HN 0.432 nan 8.230 nan 0.000 0.433 159 N N -0.490 118.183 118.700 -0.046 0.000 2.494 159 N HA -0.090 4.650 4.740 0.000 0.000 0.182 159 N C 1.916 177.409 175.510 -0.027 0.000 1.076 159 N CA 1.253 54.282 53.050 -0.036 0.000 0.908 159 N CB 0.088 38.553 38.487 -0.036 0.000 0.967 159 N HN 0.362 nan 8.380 nan 0.000 0.449 160 S N 0.061 115.758 115.700 -0.005 0.000 2.522 160 S HA 0.105 4.576 4.470 0.000 0.000 0.227 160 S C 0.868 175.482 174.600 0.023 0.000 0.986 160 S CA -0.110 58.093 58.200 0.004 0.000 0.929 160 S CB -0.222 62.990 63.200 0.020 0.000 0.769 160 S HN 0.130 nan 8.310 nan 0.000 0.529 161 I N 3.434 124.037 120.570 0.055 0.000 2.294 161 I HA 0.111 4.281 4.170 0.000 0.000 0.295 161 I C 1.529 177.621 176.117 -0.042 0.000 1.098 161 I CA -0.319 61.038 61.300 0.094 0.000 1.277 161 I CB 0.863 38.961 38.000 0.162 0.000 1.434 161 I HN 0.441 nan 8.210 nan 0.000 0.498 162 E N 5.630 125.664 120.200 -0.276 0.000 2.265 162 E HA -0.140 4.210 4.350 0.000 0.000 0.196 162 E C -0.105 176.217 176.600 -0.463 0.000 0.996 162 E CA 0.696 56.809 56.400 -0.478 0.000 0.832 162 E CB 0.136 29.380 29.700 -0.761 0.000 0.756 162 E HN 0.518 nan 8.360 nan 0.000 0.491 163 W N 1.248 122.544 121.300 -0.006 0.000 2.226 163 W HA 0.511 5.171 4.660 -0.000 0.000 0.379 163 W C 0.895 177.403 176.519 -0.019 0.000 0.923 163 W CA -0.583 56.754 57.345 -0.013 0.000 1.524 163 W CB 0.224 29.673 29.460 -0.018 0.000 1.552 163 W HN 0.146 nan 8.180 nan 0.000 0.337 164 A N 1.546 124.421 122.820 0.092 0.000 2.042 164 A HA -0.278 4.043 4.320 0.000 0.000 0.222 164 A C 2.174 179.800 177.584 0.069 0.000 1.167 164 A CA 2.537 54.607 52.037 0.055 0.000 0.649 164 A CB -0.645 18.366 19.000 0.019 0.000 0.809 164 A HN 0.456 nan 8.150 nan 0.000 0.457 165 T N -1.369 113.245 114.554 0.099 0.000 2.962 165 T HA -0.071 4.279 4.350 0.000 0.000 0.270 165 T C 1.821 176.552 174.700 0.051 0.000 1.088 165 T CA 1.346 63.486 62.100 0.068 0.000 1.127 165 T CB -0.312 68.596 68.868 0.067 0.000 0.883 165 T HN 0.628 nan 8.240 nan 0.000 0.493 166 R N -0.181 120.367 120.500 0.080 0.000 2.254 166 R HA 0.243 4.583 4.340 0.000 0.000 0.195 166 R C 2.588 178.898 176.300 0.017 0.000 0.957 166 R CA 0.111 56.228 56.100 0.030 0.000 1.024 166 R CB 0.036 30.357 30.300 0.035 0.000 0.952 166 R HN 0.350 nan 8.270 nan 0.000 0.484 167 R N 1.568 122.089 120.500 0.034 0.000 2.105 167 R HA -0.200 4.140 4.340 0.000 0.000 0.239 167 R C 2.300 178.599 176.300 -0.001 0.000 1.135 167 R CA 1.859 57.961 56.100 0.003 0.000 0.967 167 R CB -0.267 30.023 30.300 -0.017 0.000 0.861 167 R HN 0.419 nan 8.270 nan 0.000 0.442 168 Q N 0.468 120.277 119.800 0.014 0.000 2.291 168 Q HA -0.104 4.236 4.340 0.000 0.000 0.205 168 Q C 1.476 177.513 176.000 0.062 0.000 0.970 168 Q CA 1.719 57.543 55.803 0.035 0.000 0.876 168 Q CB -0.399 28.358 28.738 0.031 0.000 0.935 168 Q HN 0.308 nan 8.270 nan 0.000 0.455 169 T N -1.395 113.179 114.554 0.034 0.000 3.098 169 T HA 0.036 4.386 4.350 0.000 0.000 0.266 169 T C 1.448 176.247 174.700 0.165 0.000 1.145 169 T CA 0.495 62.612 62.100 0.029 0.000 1.092 169 T CB -0.108 68.718 68.868 -0.071 0.000 0.908 169 T HN 0.327 nan 8.240 nan 0.000 0.526 170 L N 0.612 121.954 121.223 0.198 0.000 2.640 170 L HA 0.366 4.707 4.340 0.000 0.000 0.230 170 L C -0.068 176.986 176.870 0.305 0.000 1.123 170 L CA -0.290 54.750 54.840 0.332 0.000 0.900 170 L CB 0.593 42.801 42.059 0.248 0.000 1.146 170 L HN 0.128 nan 8.230 nan 0.000 0.484 171 V N 1.130 121.194 119.914 0.249 0.000 2.350 171 V HA 0.493 4.614 4.120 0.000 0.000 0.276 171 V C 0.628 176.880 176.094 0.264 0.000 1.028 171 V CA -0.647 61.768 62.300 0.191 0.000 0.860 171 V CB 1.138 33.044 31.823 0.138 0.000 0.990 171 V HN 0.205 nan 8.190 nan 0.000 0.453 172 A N 5.767 128.710 122.820 0.206 0.000 2.304 172 A HA 0.592 4.912 4.320 0.000 0.000 0.271 172 A C 0.153 177.966 177.584 0.381 0.000 1.091 172 A CA -0.492 51.756 52.037 0.352 0.000 0.812 172 A CB 0.451 19.598 19.000 0.243 0.000 1.056 172 A HN 0.797 nan 8.150 nan 0.000 0.489 173 K N 1.109 121.712 120.400 0.338 0.000 2.185 173 K HA 0.316 4.636 4.320 0.000 0.000 0.269 173 K C -0.089 176.582 176.600 0.118 0.000 0.987 173 K CA -0.506 55.919 56.287 0.230 0.000 0.865 173 K CB 1.761 34.347 32.500 0.143 0.000 1.090 173 K HN 0.708 nan 8.250 nan 0.000 0.450 174 R N 2.696 123.175 120.500 -0.035 0.000 2.438 174 R HA 0.098 4.438 4.340 0.000 0.000 0.287 174 R C -0.677 175.499 176.300 -0.206 0.000 1.077 174 R CA 0.283 56.131 56.100 -0.421 0.000 1.034 174 R CB 0.639 30.716 30.300 -0.373 0.000 0.993 174 R HN 0.684 nan 8.270 nan 0.000 0.459 175 E N 2.399 122.463 120.200 -0.227 0.000 2.408 175 E HA 0.218 4.568 4.350 0.000 0.000 0.275 175 E C -1.412 175.121 176.600 -0.111 0.000 0.935 175 E CA -0.832 55.502 56.400 -0.110 0.000 0.775 175 E CB 2.427 32.094 29.700 -0.056 0.000 1.277 175 E HN 0.522 nan 8.360 nan 0.000 0.455 176 E N 1.554 121.713 120.200 -0.068 0.000 2.402 176 E HA 0.269 4.620 4.350 0.000 0.000 0.244 176 E C -1.189 175.389 176.600 -0.036 0.000 0.945 176 E CA -0.667 55.700 56.400 -0.054 0.000 0.774 176 E CB 1.114 30.785 29.700 -0.049 0.000 1.296 176 E HN 0.027 nan 8.360 nan 0.000 0.414 177 R N 2.468 122.950 120.500 -0.031 0.000 2.429 177 R HA 0.123 4.463 4.340 0.000 0.000 0.302 177 R C 0.105 176.393 176.300 -0.021 0.000 1.268 177 R CA 0.116 56.201 56.100 -0.026 0.000 1.090 177 R CB -0.475 29.809 30.300 -0.026 0.000 1.102 177 R HN 0.721 nan 8.270 nan 0.000 0.522 178 D N 1.049 121.437 120.400 -0.020 0.000 4.376 178 D HA -0.234 4.407 4.640 0.000 0.000 0.184 178 D C 0.923 177.214 176.300 -0.015 0.000 0.937 178 D CA 2.367 56.358 54.000 -0.016 0.000 2.091 178 D CB -1.354 39.438 40.800 -0.014 0.000 1.128 178 D HN 0.546 nan 8.370 nan 0.000 0.422 179 G N -0.114 108.678 108.800 -0.013 0.000 2.989 179 G HA2 0.293 4.253 3.960 0.000 0.000 0.221 179 G HA3 0.293 4.253 3.960 0.000 0.000 0.221 179 G C -0.249 174.645 174.900 -0.010 0.000 1.050 179 G CA 0.131 45.224 45.100 -0.012 0.000 0.913 179 G HN 0.365 nan 8.290 nan 0.000 0.587 180 E N 0.770 120.965 120.200 -0.009 0.000 2.283 180 E HA 0.425 4.776 4.350 0.000 0.000 0.278 180 E C -0.706 175.886 176.600 -0.013 0.000 1.027 180 E CA -0.432 55.966 56.400 -0.002 0.000 0.843 180 E CB 2.652 32.356 29.700 0.006 0.000 1.062 180 E HN -0.086 nan 8.360 nan 0.000 0.401 181 V N 3.906 123.816 119.914 -0.006 0.000 2.406 181 V HA 0.168 4.288 4.120 0.000 0.000 0.272 181 V C -0.043 176.043 176.094 -0.013 0.000 1.043 181 V CA -0.435 61.841 62.300 -0.039 0.000 0.915 181 V CB 1.195 33.005 31.823 -0.022 0.000 0.988 181 V HN 0.371 nan 8.190 nan 0.000 0.466 182 V N 5.573 125.438 119.914 -0.081 0.000 2.604 182 V HA 0.469 4.589 4.120 0.000 0.000 0.305 182 V C -1.144 174.896 176.094 -0.090 0.000 1.043 182 V CA -0.807 61.491 62.300 -0.005 0.000 0.888 182 V CB 1.931 33.760 31.823 0.009 0.000 0.995 182 V HN 0.734 nan 8.190 nan 0.000 0.429 183 Y N 3.348 123.733 120.300 0.142 0.000 2.356 183 Y HA 0.609 5.159 4.550 0.000 0.000 0.334 183 Y C 0.364 176.361 175.900 0.162 0.000 0.958 183 Y CA -0.589 57.618 58.100 0.179 0.000 1.196 183 Y CB 1.426 40.041 38.460 0.258 0.000 1.137 183 Y HN 0.575 nan 8.280 nan 0.000 0.485 184 R N 3.372 124.027 120.500 0.258 0.000 2.298 184 R HA 0.374 4.714 4.340 0.000 0.000 0.310 184 R C -2.002 174.493 176.300 0.325 0.000 1.068 184 R CA -0.328 55.899 56.100 0.213 0.000 0.957 184 R CB -0.006 30.386 30.300 0.153 0.000 1.003 184 R HN 0.506 nan 8.270 nan 0.000 0.454 185 F N 4.513 124.515 119.950 0.087 0.000 2.828 185 F HA 0.376 4.903 4.527 0.000 0.000 0.355 185 F C -1.346 174.574 175.800 0.200 0.000 1.200 185 F CA -1.059 57.040 58.000 0.166 0.000 1.062 185 F CB 1.233 40.388 39.000 0.258 0.000 1.351 185 F HN 0.558 nan 8.300 nan 0.000 0.504 186 D N 6.657 126.923 120.400 -0.224 0.000 2.177 186 D HA 0.422 5.063 4.640 0.000 0.000 0.247 186 D C -0.066 176.046 176.300 -0.314 0.000 1.063 186 D CA 0.074 54.004 54.000 -0.117 0.000 0.867 186 D CB 2.412 43.289 40.800 0.127 0.000 1.168 186 D HN 0.414 nan 8.370 nan 0.000 0.445 187 I N 2.277 122.790 120.570 -0.096 0.000 2.339 187 I HA 0.284 4.454 4.170 0.000 0.000 0.290 187 I C 0.448 176.641 176.117 0.127 0.000 0.994 187 I CA -0.592 60.659 61.300 -0.081 0.000 1.191 187 I CB 1.148 39.167 38.000 0.032 0.000 1.343 187 I HN -0.034 nan 8.210 nan 0.000 0.458 188 R N 6.314 126.860 120.500 0.078 0.000 2.275 188 R HA 0.448 4.788 4.340 0.000 0.000 0.326 188 R C 0.689 177.084 176.300 0.159 0.000 0.973 188 R CA -0.480 55.703 56.100 0.138 0.000 0.854 188 R CB 1.624 31.943 30.300 0.032 0.000 1.156 188 R HN 0.692 nan 8.270 nan 0.000 0.487 189 I N 0.790 121.491 120.570 0.217 0.000 2.394 189 I HA -0.185 3.985 4.170 0.000 0.000 0.251 189 I C 0.983 177.209 176.117 0.183 0.000 1.136 189 I CA 1.372 62.832 61.300 0.267 0.000 1.425 189 I CB 0.114 38.174 38.000 0.100 0.000 1.079 189 I HN 0.502 nan 8.210 nan 0.000 0.425 190 Q N -0.513 119.345 119.800 0.098 0.000 2.416 190 Q HA 0.490 4.831 4.340 0.000 0.000 0.281 190 Q C -0.379 175.629 176.000 0.014 0.000 1.067 190 Q CA 0.055 55.887 55.803 0.047 0.000 0.809 190 Q CB 2.458 31.213 28.738 0.029 0.000 1.418 190 Q HN 0.281 nan 8.270 nan 0.000 0.411 191 G N 1.666 110.460 108.800 -0.011 0.000 2.512 191 G HA2 -0.201 3.759 3.960 0.000 0.000 0.210 191 G HA3 -0.201 3.759 3.960 0.000 0.000 0.210 191 G C -1.053 173.817 174.900 -0.050 0.000 1.295 191 G CA -0.361 44.721 45.100 -0.031 0.000 0.934 191 G HN 0.638 nan 8.290 nan 0.000 0.554 192 E N 1.439 121.604 120.200 -0.058 0.000 2.415 192 E HA 0.251 4.601 4.350 0.000 0.000 0.262 192 E C 0.550 177.104 176.600 -0.077 0.000 1.038 192 E CA 0.270 56.630 56.400 -0.067 0.000 0.921 192 E CB 0.119 29.779 29.700 -0.066 0.000 0.950 192 E HN 0.538 nan 8.360 nan 0.000 0.438 193 N N 2.001 120.654 118.700 -0.080 0.000 2.721 193 N HA -0.227 4.513 4.740 0.000 0.000 0.249 193 N C -0.479 174.972 175.510 -0.099 0.000 1.072 193 N CA 0.946 53.945 53.050 -0.085 0.000 0.710 193 N CB -1.035 37.403 38.487 -0.082 0.000 0.993 193 N HN 0.629 nan 8.380 nan 0.000 0.547 194 E N 0.704 120.843 120.200 -0.100 0.000 2.417 194 E HA 0.042 4.392 4.350 0.000 0.000 0.261 194 E C -0.281 176.199 176.600 -0.200 0.000 1.000 194 E CA 0.156 56.495 56.400 -0.102 0.000 0.919 194 E CB 0.591 30.247 29.700 -0.074 0.000 0.955 194 E HN 0.081 nan 8.360 nan 0.000 0.455 195 T N 3.266 117.648 114.554 -0.286 0.000 2.940 195 T HA 0.041 4.391 4.350 0.000 0.000 0.309 195 T C -0.020 174.178 174.700 -0.837 0.000 1.056 195 T CA -0.564 61.233 62.100 -0.505 0.000 1.137 195 T CB 0.838 69.360 68.868 -0.576 0.000 0.976 195 T HN 0.277 nan 8.240 nan 0.000 0.547 196 V N 4.212 123.746 119.914 -0.635 0.000 2.572 196 V HA 0.231 4.351 4.120 0.000 0.000 0.291 196 V C -0.266 175.257 176.094 -0.952 0.000 1.039 196 V CA 0.214 62.124 62.300 -0.649 0.000 1.055 196 V CB -0.249 31.285 31.823 -0.481 0.000 0.969 196 V HN 0.620 nan 8.190 nan 0.000 0.482 197 F N 4.438 124.171 119.950 -0.363 0.000 2.520 197 F HA 0.685 5.212 4.527 0.001 0.000 0.322 197 F C -0.208 175.415 175.800 -0.295 0.000 1.103 197 F CA -0.950 56.882 58.000 -0.280 0.000 0.926 197 F CB 1.517 40.454 39.000 -0.105 0.000 1.154 197 F HN 0.250 nan 8.300 nan 0.000 0.453 198 F N 0.722 120.856 119.950 0.306 0.000 2.483 198 F HA 0.377 4.904 4.527 0.000 0.000 0.329 198 F C 0.080 175.990 175.800 0.183 0.000 1.064 198 F CA -1.032 57.086 58.000 0.198 0.000 0.986 198 F CB 1.010 40.095 39.000 0.142 0.000 1.218 198 F HN 0.255 nan 8.300 nan 0.000 0.484 199 D N 2.911 123.514 120.400 0.339 0.000 2.464 199 D HA 0.292 4.932 4.640 0.000 0.000 0.243 199 D C -0.371 175.989 176.300 0.101 0.000 1.104 199 D CA -0.245 53.873 54.000 0.196 0.000 0.883 199 D CB 0.398 41.290 40.800 0.153 0.000 1.050 199 D HN 0.501 nan 8.370 nan 0.000 0.524 200 I N 0.000 120.554 120.570 -0.026 0.000 2.984 200 I HA 0.000 4.170 4.170 0.000 0.000 0.288 200 I CA 0.000 61.228 61.300 -0.121 0.000 1.566 200 I CB 0.000 37.835 38.000 -0.275 0.000 1.214 200 I HN 0.000 nan 8.210 nan 0.000 0.494