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 3b6p_1_A DATA FIRST_RESID 9 DATA SEQUENCE GHMQTLIFLD LEATGLPSSR PEVTELCLLA VHRRALENTS ISQGHPPPVP DATA SEQUENCE RPPRVVDKLS LCIAPGKACS PGASEITGLS KAELEVQGRQ RFDDNLAILL DATA SEQUENCE RAFLQRQPQP CCLVAHNGDR YDFPLLQTEL ARLSTPSPLD GTFCVDSIAA DATA SEQUENCE LKALEQAXXX XXXXXXKSYS LGSIYTRLYW QAPTDSHTAE GDVLTLLSIC DATA SEQUENCE QWKPQALLQW VDEHARPFST VKPMYG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 9 G C 0.000 174.817 174.900 -0.139 0.000 0.946 9 G CA 0.000 45.005 45.100 -0.158 0.000 0.502 10 H N -0.831 118.182 119.070 -0.095 0.000 2.439 10 H HA 0.264 4.827 4.556 0.011 0.000 0.299 10 H C 1.022 176.272 175.328 -0.129 0.000 1.033 10 H CA -0.172 55.810 56.048 -0.110 0.000 1.348 10 H CB -0.020 29.662 29.762 -0.134 0.000 1.449 10 H HN 0.234 nan 8.280 nan 0.000 0.544 11 M N 3.060 122.518 119.600 -0.237 0.000 2.513 11 M HA -0.025 4.462 4.480 0.012 0.000 0.341 11 M C 0.847 177.044 176.300 -0.170 0.000 1.689 11 M CA 0.368 55.566 55.300 -0.168 0.000 1.202 11 M CB 1.118 33.595 32.600 -0.204 0.000 1.996 11 M HN 0.348 nan 8.290 nan 0.000 0.458 12 Q N 1.393 121.106 119.800 -0.145 0.000 2.250 12 Q HA 0.103 4.451 4.340 0.012 0.000 0.200 12 Q C 0.059 175.853 176.000 -0.345 0.000 0.941 12 Q CA 0.938 56.586 55.803 -0.259 0.000 0.872 12 Q CB 0.426 29.083 28.738 -0.134 0.000 0.965 12 Q HN 0.617 nan 8.270 nan 0.000 0.480 13 T N 1.256 115.710 114.554 -0.166 0.000 2.881 13 T HA 0.544 4.901 4.350 0.012 0.000 0.290 13 T C -0.470 174.171 174.700 -0.098 0.000 1.000 13 T CA -0.481 61.552 62.100 -0.112 0.000 0.978 13 T CB 1.500 70.343 68.868 -0.042 0.000 0.997 13 T HN -0.037 nan 8.240 nan 0.000 0.443 14 L N 3.962 125.108 121.223 -0.128 0.000 2.287 14 L HA 0.563 4.911 4.340 0.012 0.000 0.287 14 L C -0.398 176.292 176.870 -0.299 0.000 1.022 14 L CA -0.802 53.887 54.840 -0.253 0.000 0.814 14 L CB 1.272 43.095 42.059 -0.393 0.000 1.217 14 L HN 0.553 nan 8.230 nan 0.000 0.420 15 I N 3.776 124.224 120.570 -0.203 0.000 2.307 15 I HA 0.214 4.391 4.170 0.012 0.000 0.287 15 I C -0.432 175.641 176.117 -0.074 0.000 1.054 15 I CA -0.424 60.847 61.300 -0.049 0.000 1.218 15 I CB 0.635 38.692 38.000 0.096 0.000 1.398 15 I HN 0.361 nan 8.210 nan 0.000 0.475 16 F N 7.031 127.080 119.950 0.164 0.000 2.506 16 F HA 0.283 4.817 4.527 0.011 0.000 0.371 16 F C 0.188 176.076 175.800 0.146 0.000 1.078 16 F CA -0.083 58.012 58.000 0.158 0.000 1.195 16 F CB 0.381 39.460 39.000 0.131 0.000 1.099 16 F HN 0.354 nan 8.300 nan 0.000 0.548 17 L N 3.614 125.018 121.223 0.303 0.000 2.381 17 L HA 0.663 5.010 4.340 0.012 0.000 0.268 17 L C -1.461 175.522 176.870 0.188 0.000 0.997 17 L CA -0.455 54.519 54.840 0.223 0.000 0.818 17 L CB 2.120 44.319 42.059 0.233 0.000 1.310 17 L HN 0.621 nan 8.230 nan 0.000 0.416 18 D N 3.129 123.616 120.400 0.145 0.000 2.859 18 D HA 0.559 5.206 4.640 0.012 0.000 0.223 18 D C -1.696 174.679 176.300 0.124 0.000 1.218 18 D CA -0.266 53.809 54.000 0.125 0.000 0.850 18 D CB 1.897 42.755 40.800 0.097 0.000 1.656 18 D HN 0.479 nan 8.370 nan 0.000 0.484 19 L N 2.277 123.592 121.223 0.152 0.000 2.346 19 L HA 0.572 4.919 4.340 0.012 0.000 0.276 19 L C -0.124 176.856 176.870 0.183 0.000 1.006 19 L CA -1.030 53.914 54.840 0.173 0.000 0.817 19 L CB 1.822 44.002 42.059 0.203 0.000 1.272 19 L HN 0.300 nan 8.230 nan 0.000 0.421 20 E N 1.892 122.183 120.200 0.152 0.000 2.214 20 E HA 0.798 5.155 4.350 0.012 0.000 0.274 20 E C -0.647 176.053 176.600 0.167 0.000 0.977 20 E CA -0.404 56.083 56.400 0.145 0.000 0.827 20 E CB 2.416 32.176 29.700 0.101 0.000 1.130 20 E HN 0.684 nan 8.360 nan 0.000 0.394 21 A N 0.376 123.302 122.820 0.177 0.000 2.552 21 A HA 0.494 4.821 4.320 0.012 0.000 0.288 21 A C 0.773 178.432 177.584 0.126 0.000 1.193 21 A CA -0.028 52.111 52.037 0.170 0.000 0.713 21 A CB 0.657 19.800 19.000 0.238 0.000 1.305 21 A HN 0.554 nan 8.150 nan 0.000 0.424 22 T N -2.628 111.988 114.554 0.103 0.000 2.995 22 T HA 0.436 4.793 4.350 0.012 0.000 0.269 22 T C 0.990 175.727 174.700 0.061 0.000 1.091 22 T CA 1.490 63.631 62.100 0.067 0.000 1.128 22 T CB -0.204 68.694 68.868 0.049 0.000 0.891 22 T HN 2.145 nan 8.240 nan 0.000 0.492 23 G N 0.172 109.030 108.800 0.097 0.000 2.364 23 G HA2 0.490 4.458 3.960 0.012 0.000 0.286 23 G HA3 0.490 4.458 3.960 0.012 0.000 0.286 23 G C -1.706 173.292 174.900 0.163 0.000 1.241 23 G CA -1.063 44.088 45.100 0.085 0.000 0.887 23 G HN 0.313 nan 8.290 nan 0.000 0.484 24 L N 1.146 122.441 121.223 0.120 0.000 2.439 24 L HA 0.348 4.695 4.340 0.012 0.000 0.259 24 L C -1.267 175.706 176.870 0.171 0.000 1.129 24 L CA -1.742 53.204 54.840 0.177 0.000 0.803 24 L CB 1.731 43.839 42.059 0.081 0.000 1.161 24 L HN 0.291 nan 8.230 nan 0.000 0.462 25 P HA -0.227 nan 4.420 nan 0.000 0.217 25 P C 1.520 178.841 177.300 0.036 0.000 1.151 25 P CA 1.691 64.863 63.100 0.119 0.000 0.849 25 P CB 0.078 31.861 31.700 0.138 0.000 0.787 26 S N -1.001 114.715 115.700 0.026 0.000 2.423 26 S HA -0.109 4.369 4.470 0.012 0.000 0.231 26 S C 1.893 176.457 174.600 -0.060 0.000 1.014 26 S CA 1.306 59.498 58.200 -0.014 0.000 0.965 26 S CB -1.461 61.738 63.200 -0.001 0.000 0.785 26 S HN 0.274 nan 8.310 nan 0.000 0.495 27 S N 1.015 116.681 115.700 -0.056 0.000 2.603 27 S HA 0.212 4.689 4.470 0.012 0.000 0.220 27 S C 0.467 174.957 174.600 -0.184 0.000 0.967 27 S CA -0.397 57.751 58.200 -0.086 0.000 0.920 27 S CB -0.696 62.480 63.200 -0.039 0.000 0.773 27 S HN 0.527 nan 8.310 nan 0.000 0.529 28 R N 0.811 121.133 120.500 -0.297 0.000 3.079 28 R HA -0.090 4.258 4.340 0.012 0.000 0.254 28 R C -2.786 173.284 176.300 -0.383 0.000 0.900 28 R CA 0.496 56.162 56.100 -0.724 0.000 0.641 28 R CB -1.848 27.830 30.300 -1.036 0.000 1.307 28 R HN 0.472 nan 8.270 nan 0.000 0.477 29 P HA 0.093 nan 4.420 nan 0.000 0.274 29 P C -0.488 176.878 177.300 0.110 0.000 1.237 29 P CA 0.044 63.167 63.100 0.039 0.000 0.793 29 P CB 0.849 32.601 31.700 0.087 0.000 0.977 30 E N 0.045 120.294 120.200 0.082 0.000 2.212 30 E HA 0.338 4.695 4.350 0.012 0.000 0.268 30 E C -0.628 176.021 176.600 0.081 0.000 0.902 30 E CA -1.255 55.191 56.400 0.076 0.000 0.779 30 E CB 1.949 31.694 29.700 0.075 0.000 1.172 30 E HN 0.128 nan 8.360 nan 0.000 0.409 31 V N 2.509 122.469 119.914 0.076 0.000 2.585 31 V HA -0.044 4.083 4.120 0.012 0.000 0.296 31 V C 1.326 177.520 176.094 0.166 0.000 1.035 31 V CA 0.969 63.355 62.300 0.143 0.000 1.084 31 V CB 0.741 32.691 31.823 0.213 0.000 0.953 31 V HN 0.970 nan 8.190 nan 0.000 0.483 32 T N 0.567 115.204 114.554 0.137 0.000 2.969 32 T HA 0.283 4.641 4.350 0.012 0.000 0.250 32 T C 0.338 175.093 174.700 0.092 0.000 1.021 32 T CA 0.006 62.170 62.100 0.107 0.000 1.003 32 T CB 0.526 69.444 68.868 0.083 0.000 1.040 32 T HN 0.630 nan 8.240 nan 0.000 0.492 33 E N 0.469 120.730 120.200 0.102 0.000 2.352 33 E HA 0.513 4.871 4.350 0.012 0.000 0.280 33 E C -2.114 174.538 176.600 0.088 0.000 0.930 33 E CA -1.049 55.396 56.400 0.074 0.000 0.765 33 E CB 2.112 31.847 29.700 0.058 0.000 1.219 33 E HN 0.311 nan 8.360 nan 0.000 0.434 34 L N 0.854 122.109 121.223 0.054 0.000 2.388 34 L HA 0.850 5.197 4.340 0.012 0.000 0.264 34 L C -1.355 175.519 176.870 0.008 0.000 0.998 34 L CA -0.861 54.010 54.840 0.052 0.000 0.817 34 L CB 1.668 43.762 42.059 0.058 0.000 1.338 34 L HN 0.558 nan 8.230 nan 0.000 0.414 35 C N 3.226 122.539 119.300 0.021 0.000 2.535 35 C HA 0.858 5.326 4.460 0.012 0.000 0.319 35 C C -1.238 173.763 174.990 0.018 0.000 1.171 35 C CA -0.319 58.699 59.018 -0.001 0.000 1.394 35 C CB 0.930 28.684 27.740 0.024 0.000 1.990 35 C HN 0.845 nan 8.230 nan 0.000 0.466 36 L N 5.547 126.741 121.223 -0.048 0.000 2.333 36 L HA 0.707 5.054 4.340 0.012 0.000 0.280 36 L C -0.524 176.429 176.870 0.138 0.000 1.004 36 L CA -0.220 54.633 54.840 0.021 0.000 0.820 36 L CB 1.679 43.660 42.059 -0.130 0.000 1.247 36 L HN 0.607 nan 8.230 nan 0.000 0.416 37 L N 3.708 125.092 121.223 0.268 0.000 2.401 37 L HA 0.743 5.090 4.340 0.012 0.000 0.263 37 L C -0.163 176.926 176.870 0.365 0.000 1.004 37 L CA -0.237 54.801 54.840 0.331 0.000 0.881 37 L CB 1.181 43.433 42.059 0.321 0.000 1.219 37 L HN 0.674 nan 8.230 nan 0.000 0.441 38 A N 4.633 127.656 122.820 0.340 0.000 2.354 38 A HA 0.661 4.988 4.320 0.012 0.000 0.281 38 A C -0.692 177.003 177.584 0.186 0.000 1.174 38 A CA -0.257 51.899 52.037 0.199 0.000 0.828 38 A CB 0.327 19.360 19.000 0.056 0.000 1.099 38 A HN 0.441 nan 8.150 nan 0.000 0.516 39 V N 4.555 124.576 119.914 0.179 0.000 2.483 39 V HA 0.210 4.338 4.120 0.012 0.000 0.297 39 V C 0.188 176.369 176.094 0.146 0.000 1.027 39 V CA -0.728 61.697 62.300 0.209 0.000 0.855 39 V CB 1.447 33.484 31.823 0.356 0.000 0.995 39 V HN 0.999 nan 8.190 nan 0.000 0.424 40 H N 4.473 123.580 119.070 0.062 0.000 2.790 40 H HA 0.131 4.695 4.556 0.013 0.000 0.358 40 H C 1.446 176.801 175.328 0.045 0.000 1.103 40 H CA 0.637 56.706 56.048 0.035 0.000 1.426 40 H CB 1.012 30.787 29.762 0.022 0.000 1.424 40 H HN 0.756 nan 8.280 nan 0.000 0.599 41 R N 3.812 124.077 120.500 -0.393 0.000 2.134 41 R HA -0.224 4.124 4.340 0.012 0.000 0.248 41 R C 1.893 178.223 176.300 0.049 0.000 1.143 41 R CA 2.170 58.165 56.100 -0.174 0.000 0.957 41 R CB -0.058 30.072 30.300 -0.284 0.000 0.867 41 R HN 0.688 nan 8.270 nan 0.000 0.441 42 R N -0.301 120.351 120.500 0.253 0.000 2.148 42 R HA -0.048 4.299 4.340 0.012 0.000 0.227 42 R C 2.341 178.730 176.300 0.148 0.000 1.103 42 R CA 1.117 57.344 56.100 0.213 0.000 0.983 42 R CB -0.233 30.211 30.300 0.240 0.000 0.874 42 R HN 0.361 nan 8.270 nan 0.000 0.451 43 A N 0.904 123.829 122.820 0.174 0.000 1.929 43 A HA -0.069 4.258 4.320 0.012 0.000 0.216 43 A C 2.077 179.728 177.584 0.112 0.000 1.176 43 A CA 0.916 53.029 52.037 0.125 0.000 0.628 43 A CB -0.266 18.817 19.000 0.139 0.000 0.816 43 A HN 0.173 nan 8.150 nan 0.000 0.444 44 L N -0.844 120.455 121.223 0.127 0.000 2.072 44 L HA -0.136 4.211 4.340 0.012 0.000 0.205 44 L C 2.566 179.487 176.870 0.084 0.000 1.079 44 L CA 1.272 56.186 54.840 0.124 0.000 0.752 44 L CB -0.406 41.749 42.059 0.160 0.000 0.906 44 L HN 0.447 nan 8.230 nan 0.000 0.436 45 E N 0.071 120.313 120.200 0.069 0.000 2.070 45 E HA -0.223 4.134 4.350 0.012 0.000 0.197 45 E C 1.346 177.968 176.600 0.037 0.000 1.004 45 E CA 1.229 57.656 56.400 0.045 0.000 0.805 45 E CB -0.088 29.637 29.700 0.041 0.000 0.744 45 E HN 0.461 nan 8.360 nan 0.000 0.451 46 N N 0.657 119.383 118.700 0.044 0.000 2.383 46 N HA -0.009 4.738 4.740 0.012 0.000 0.192 46 N C -0.346 175.181 175.510 0.028 0.000 1.141 46 N CA 0.308 53.377 53.050 0.032 0.000 0.851 46 N CB 0.473 38.979 38.487 0.033 0.000 0.976 46 N HN 0.019 nan 8.380 nan 0.000 0.465 47 T N 1.018 115.593 114.554 0.036 0.000 2.884 47 T HA 0.121 4.478 4.350 0.012 0.000 0.298 47 T C 0.581 175.290 174.700 0.016 0.000 0.998 47 T CA -0.072 62.046 62.100 0.030 0.000 1.124 47 T CB 1.093 69.989 68.868 0.047 0.000 0.931 47 T HN -0.044 nan 8.240 nan 0.000 0.531 48 S N 2.700 118.405 115.700 0.008 0.000 2.549 48 S HA 0.156 4.634 4.470 0.012 0.000 0.286 48 S C 0.698 175.290 174.600 -0.013 0.000 1.314 48 S CA -0.528 57.669 58.200 -0.005 0.000 1.062 48 S CB -0.080 63.116 63.200 -0.007 0.000 0.865 48 S HN 0.455 nan 8.310 nan 0.000 0.498 49 I N 2.736 123.283 120.570 -0.039 0.000 2.556 49 I HA 0.010 4.188 4.170 0.012 0.000 0.284 49 I C 0.767 176.838 176.117 -0.076 0.000 1.114 49 I CA -0.083 61.166 61.300 -0.084 0.000 1.418 49 I CB 0.382 38.315 38.000 -0.111 0.000 1.394 49 I HN 0.467 nan 8.210 nan 0.000 0.552 50 S N 6.481 122.131 115.700 -0.084 0.000 2.525 50 S HA 0.080 4.558 4.470 0.012 0.000 0.285 50 S C -0.104 174.456 174.600 -0.067 0.000 1.283 50 S CA -0.290 57.907 58.200 -0.006 0.000 1.072 50 S CB 0.208 63.514 63.200 0.177 0.000 0.867 50 S HN 0.495 nan 8.310 nan 0.000 0.492 51 Q N 0.921 120.678 119.800 -0.071 0.000 2.394 51 Q HA 0.661 5.008 4.340 0.012 0.000 0.273 51 Q C 0.150 176.045 176.000 -0.175 0.000 1.089 51 Q CA -0.611 55.118 55.803 -0.123 0.000 0.812 51 Q CB 2.304 30.993 28.738 -0.083 0.000 1.353 51 Q HN 0.973 nan 8.270 nan 0.000 0.438 52 G N 1.353 109.984 108.800 -0.282 0.000 2.663 52 G HA2 -0.122 3.845 3.960 0.012 0.000 0.686 52 G HA3 -0.122 3.845 3.960 0.012 0.000 0.686 52 G C -1.384 173.163 174.900 -0.589 0.000 1.288 52 G CA -0.933 43.988 45.100 -0.299 0.000 0.836 52 G HN 0.661 nan 8.290 nan 0.000 0.584 53 H N 1.099 120.053 119.070 -0.193 0.000 3.036 53 H HA 0.370 4.933 4.556 0.012 0.000 0.295 53 H C -2.021 172.909 175.328 -0.663 0.000 1.124 53 H CA -0.607 55.245 56.048 -0.326 0.000 1.507 53 H CB 1.728 31.381 29.762 -0.182 0.000 1.591 53 H HN 0.647 nan 8.280 nan 0.000 0.510 54 P HA 0.261 nan 4.420 nan 0.000 0.281 54 P C -2.755 174.339 177.300 -0.344 0.000 1.249 54 P CA -1.591 61.090 63.100 -0.699 0.000 0.810 54 P CB 1.241 32.328 31.700 -1.021 0.000 1.008 55 P HA 0.274 nan 4.420 nan 0.000 0.274 55 P C -2.582 174.747 177.300 0.049 0.000 1.231 55 P CA -1.508 61.564 63.100 -0.047 0.000 0.790 55 P CB -0.829 30.912 31.700 0.067 0.000 0.951 56 P HA 0.055 nan 4.420 nan 0.000 0.272 56 P C -0.414 176.806 177.300 -0.133 0.000 1.223 56 P CA -0.154 62.917 63.100 -0.047 0.000 0.784 56 P CB 0.204 31.870 31.700 -0.056 0.000 0.923 57 V N 4.583 124.304 119.914 -0.321 0.000 2.493 57 V HA 0.044 4.171 4.120 0.012 0.000 0.292 57 V C -1.732 174.166 176.094 -0.326 0.000 1.016 57 V CA -0.798 61.116 62.300 -0.643 0.000 1.097 57 V CB -0.716 30.807 31.823 -0.499 0.000 0.947 57 V HN 0.604 nan 8.190 nan 0.000 0.479 58 P HA 0.158 nan 4.420 nan 0.000 0.269 58 P C -0.108 177.138 177.300 -0.089 0.000 1.209 58 P CA -0.361 62.676 63.100 -0.105 0.000 0.776 58 P CB 0.445 32.128 31.700 -0.029 0.000 0.876 59 R N 4.135 124.605 120.500 -0.051 0.000 2.389 59 R HA 0.210 4.557 4.340 0.012 0.000 0.295 59 R C -2.025 174.261 176.300 -0.023 0.000 1.075 59 R CA -1.594 54.484 56.100 -0.037 0.000 1.005 59 R CB 0.008 30.294 30.300 -0.024 0.000 0.987 59 R HN 0.379 nan 8.270 nan 0.000 0.452 60 P HA 0.103 nan 4.420 nan 0.000 0.269 60 P C -2.548 174.758 177.300 0.011 0.000 1.215 60 P CA -1.062 62.031 63.100 -0.012 0.000 0.780 60 P CB -0.106 31.585 31.700 -0.016 0.000 0.898 61 P HA 0.135 nan 4.420 nan 0.000 0.269 61 P C 0.968 178.292 177.300 0.039 0.000 1.209 61 P CA -0.145 62.982 63.100 0.045 0.000 0.776 61 P CB 0.459 32.205 31.700 0.076 0.000 0.876 62 R N 2.698 123.217 120.500 0.032 0.000 2.062 62 R HA -0.030 4.318 4.340 0.012 0.000 0.231 62 R C 0.047 176.366 176.300 0.032 0.000 1.136 62 R CA 1.459 57.575 56.100 0.025 0.000 0.948 62 R CB -0.975 29.335 30.300 0.016 0.000 0.845 62 R HN 0.301 nan 8.270 nan 0.000 0.430 63 V N 1.974 121.909 119.914 0.034 0.000 2.387 63 V HA 0.274 4.401 4.120 0.012 0.000 0.260 63 V C -0.524 175.607 176.094 0.061 0.000 1.054 63 V CA -0.195 62.126 62.300 0.035 0.000 0.967 63 V CB 0.859 32.692 31.823 0.016 0.000 1.036 63 V HN 0.028 nan 8.190 nan 0.000 0.481 64 V N 3.977 123.931 119.914 0.067 0.000 2.808 64 V HA 0.458 4.585 4.120 0.012 0.000 0.308 64 V C -1.098 175.057 176.094 0.102 0.000 1.099 64 V CA -0.822 61.536 62.300 0.097 0.000 0.920 64 V CB 2.680 34.566 31.823 0.104 0.000 1.014 64 V HN 0.745 nan 8.190 nan 0.000 0.425 65 D N 3.472 123.949 120.400 0.128 0.000 2.280 65 D HA 0.460 5.107 4.640 0.012 0.000 0.236 65 D C -0.376 176.144 176.300 0.367 0.000 1.082 65 D CA -0.114 53.992 54.000 0.177 0.000 0.834 65 D CB 1.725 42.510 40.800 -0.024 0.000 1.100 65 D HN 0.401 nan 8.370 nan 0.000 0.486 66 K N 2.530 123.133 120.400 0.338 0.000 2.345 66 K HA 0.578 4.906 4.320 0.012 0.000 0.255 66 K C -1.633 175.029 176.600 0.102 0.000 0.934 66 K CA -0.882 55.542 56.287 0.228 0.000 0.801 66 K CB 1.425 33.999 32.500 0.122 0.000 1.137 66 K HN 0.231 nan 8.250 nan 0.000 0.424 67 L N 2.602 123.726 121.223 -0.164 0.000 2.406 67 L HA 0.456 4.804 4.340 0.012 0.000 0.272 67 L C -1.494 175.251 176.870 -0.208 0.000 0.980 67 L CA 0.058 54.691 54.840 -0.344 0.000 0.831 67 L CB 1.977 43.474 42.059 -0.936 0.000 1.253 67 L HN 0.548 nan 8.230 nan 0.000 0.406 68 S N 5.547 121.175 115.700 -0.120 0.000 2.594 68 S HA 0.878 5.355 4.470 0.012 0.000 0.296 68 S C -1.314 173.246 174.600 -0.068 0.000 1.124 68 S CA -0.464 57.691 58.200 -0.074 0.000 1.011 68 S CB 0.709 63.889 63.200 -0.034 0.000 1.016 68 S HN 0.590 nan 8.310 nan 0.000 0.485 69 L N 3.501 124.688 121.223 -0.061 0.000 2.455 69 L HA 0.558 4.905 4.340 0.012 0.000 0.264 69 L C -0.946 175.908 176.870 -0.027 0.000 0.968 69 L CA -0.807 53.999 54.840 -0.056 0.000 0.827 69 L CB 2.079 44.082 42.059 -0.094 0.000 1.317 69 L HN 0.573 nan 8.230 nan 0.000 0.407 70 C N 3.785 123.075 119.300 -0.017 0.000 2.369 70 C HA 0.629 5.097 4.460 0.012 0.000 0.358 70 C C 0.221 175.213 174.990 0.003 0.000 1.274 70 C CA -0.415 58.605 59.018 0.003 0.000 1.935 70 C CB -0.153 27.591 27.740 0.007 0.000 2.431 70 C HN 0.476 nan 8.230 nan 0.000 0.545 71 I N 3.072 123.660 120.570 0.029 0.000 2.436 71 I HA 0.463 4.640 4.170 0.012 0.000 0.289 71 I C 0.406 176.561 176.117 0.063 0.000 1.010 71 I CA -0.235 61.091 61.300 0.042 0.000 1.098 71 I CB 1.355 39.404 38.000 0.081 0.000 1.266 71 I HN 0.693 nan 8.210 nan 0.000 0.434 72 A N 8.555 131.407 122.820 0.053 0.000 2.404 72 A HA 0.598 4.925 4.320 0.012 0.000 0.273 72 A C -2.378 175.251 177.584 0.075 0.000 1.144 72 A CA -1.133 50.936 52.037 0.054 0.000 0.806 72 A CB -0.401 18.623 19.000 0.039 0.000 1.080 72 A HN 0.403 nan 8.150 nan 0.000 0.509 73 P HA 0.254 nan 4.420 nan 0.000 0.278 73 P C 0.933 178.269 177.300 0.059 0.000 1.258 73 P CA -0.046 63.099 63.100 0.076 0.000 0.811 73 P CB 1.218 32.959 31.700 0.068 0.000 1.063 74 G N 0.985 109.819 108.800 0.058 0.000 2.430 74 G HA2 -0.067 3.900 3.960 0.012 0.000 0.216 74 G HA3 -0.067 3.900 3.960 0.012 0.000 0.216 74 G C 0.482 175.401 174.900 0.031 0.000 1.146 74 G CA 0.332 45.459 45.100 0.044 0.000 0.793 74 G HN 0.629 nan 8.290 nan 0.000 0.537 75 K N -0.013 120.404 120.400 0.029 0.000 2.156 75 K HA 0.765 5.092 4.320 0.012 0.000 0.250 75 K C -0.503 176.109 176.600 0.020 0.000 0.955 75 K CA -0.709 55.588 56.287 0.017 0.000 0.855 75 K CB 2.240 34.743 32.500 0.005 0.000 1.101 75 K HN -0.029 nan 8.250 nan 0.000 0.434 76 A N 1.646 124.474 122.820 0.014 0.000 2.445 76 A HA 0.240 4.568 4.320 0.012 0.000 0.242 76 A C 0.017 177.610 177.584 0.015 0.000 1.075 76 A CA -0.657 51.388 52.037 0.014 0.000 0.777 76 A CB -0.031 18.975 19.000 0.009 0.000 1.013 76 A HN 0.844 nan 8.150 nan 0.000 0.493 77 C N 1.819 121.131 119.300 0.019 0.000 2.676 77 C HA 0.424 4.892 4.460 0.012 0.000 0.416 77 C C 1.546 176.542 174.990 0.009 0.000 1.299 77 C CA -0.079 58.951 59.018 0.019 0.000 2.048 77 C CB -0.317 27.436 27.740 0.022 0.000 2.713 77 C HN 0.989 nan 8.230 nan 0.000 0.624 78 S N 2.532 118.236 115.700 0.007 0.000 2.579 78 S HA 0.147 4.624 4.470 0.012 0.000 0.275 78 S C -1.798 172.798 174.600 -0.006 0.000 1.345 78 S CA -0.633 57.566 58.200 -0.002 0.000 1.031 78 S CB 0.387 63.585 63.200 -0.003 0.000 0.892 78 S HN 0.601 nan 8.310 nan 0.000 0.529 79 P HA -0.032 nan 4.420 nan 0.000 0.216 79 P C 1.700 178.988 177.300 -0.020 0.000 1.153 79 P CA 1.730 64.822 63.100 -0.012 0.000 0.858 79 P CB -0.444 31.249 31.700 -0.012 0.000 0.789 80 G N -0.236 108.548 108.800 -0.027 0.000 2.402 80 G HA2 -0.196 3.772 3.960 0.012 0.000 0.216 80 G HA3 -0.196 3.772 3.960 0.012 0.000 0.216 80 G C 1.644 176.509 174.900 -0.058 0.000 1.162 80 G CA 0.867 45.940 45.100 -0.044 0.000 0.777 80 G HN 0.333 nan 8.290 nan 0.000 0.539 81 A N 0.698 123.493 122.820 -0.041 0.000 1.898 81 A HA 0.072 4.399 4.320 0.012 0.000 0.216 81 A C 2.683 180.251 177.584 -0.025 0.000 1.181 81 A CA 2.117 54.131 52.037 -0.038 0.000 0.620 81 A CB -0.550 18.447 19.000 -0.005 0.000 0.819 81 A HN 0.287 nan 8.150 nan 0.000 0.442 82 S N -0.717 114.975 115.700 -0.013 0.000 2.382 82 S HA -0.172 4.305 4.470 0.012 0.000 0.228 82 S C 1.951 176.544 174.600 -0.011 0.000 1.027 82 S CA 1.391 59.588 58.200 -0.005 0.000 0.991 82 S CB -0.241 62.958 63.200 -0.001 0.000 0.823 82 S HN 0.741 nan 8.310 nan 0.000 0.469 83 E N 1.006 121.193 120.200 -0.023 0.000 2.051 83 E HA -0.177 4.180 4.350 0.012 0.000 0.192 83 E C 2.071 178.654 176.600 -0.027 0.000 0.991 83 E CA 1.571 57.956 56.400 -0.024 0.000 0.799 83 E CB -0.209 29.471 29.700 -0.032 0.000 0.748 83 E HN 0.721 nan 8.360 nan 0.000 0.449 84 I N -1.100 119.432 120.570 -0.062 0.000 2.406 84 I HA -0.074 4.103 4.170 0.012 0.000 0.249 84 I C 2.498 178.626 176.117 0.017 0.000 1.122 84 I CA 1.488 62.740 61.300 -0.080 0.000 1.431 84 I CB -0.592 37.200 38.000 -0.347 0.000 1.087 84 I HN 0.023 nan 8.210 nan 0.000 0.424 85 T N -1.918 112.643 114.554 0.011 0.000 3.035 85 T HA 0.309 4.667 4.350 0.012 0.000 0.259 85 T C 1.782 176.504 174.700 0.037 0.000 1.078 85 T CA 0.633 62.762 62.100 0.049 0.000 1.132 85 T CB -0.160 68.734 68.868 0.043 0.000 0.900 85 T HN 0.755 nan 8.240 nan 0.000 0.480 86 G N 1.201 110.014 108.800 0.022 0.000 2.162 86 G HA2 -0.195 3.772 3.960 0.012 0.000 0.260 86 G HA3 -0.195 3.772 3.960 0.012 0.000 0.260 86 G C -0.117 174.794 174.900 0.017 0.000 0.976 86 G CA 0.347 45.457 45.100 0.017 0.000 0.655 86 G HN 0.653 nan 8.290 nan 0.000 0.533 87 L N 0.985 122.220 121.223 0.020 0.000 2.334 87 L HA 0.782 5.130 4.340 0.012 0.000 0.273 87 L C 0.494 177.376 176.870 0.020 0.000 1.013 87 L CA -0.345 54.509 54.840 0.022 0.000 0.816 87 L CB 2.211 44.288 42.059 0.031 0.000 1.278 87 L HN 0.411 nan 8.230 nan 0.000 0.431 88 S N 0.216 115.928 115.700 0.019 0.000 2.569 88 S HA 0.339 4.816 4.470 0.012 0.000 0.280 88 S C 0.280 174.892 174.600 0.021 0.000 1.111 88 S CA -0.916 57.295 58.200 0.018 0.000 0.887 88 S CB 2.211 65.418 63.200 0.012 0.000 1.095 88 S HN 0.693 nan 8.310 nan 0.000 0.476 89 K N 1.060 121.473 120.400 0.022 0.000 2.063 89 K HA -0.123 4.204 4.320 0.012 0.000 0.208 89 K C 2.103 178.714 176.600 0.019 0.000 1.048 89 K CA 1.662 57.963 56.287 0.024 0.000 0.928 89 K CB -0.791 31.723 32.500 0.024 0.000 0.713 89 K HN 0.770 nan 8.250 nan 0.000 0.442 90 A N 1.047 123.876 122.820 0.015 0.000 1.883 90 A HA -0.212 4.116 4.320 0.012 0.000 0.217 90 A C 2.016 179.607 177.584 0.012 0.000 1.186 90 A CA 1.996 54.041 52.037 0.012 0.000 0.624 90 A CB -0.603 18.403 19.000 0.010 0.000 0.822 90 A HN 0.456 nan 8.150 nan 0.000 0.444 91 E N -0.074 120.133 120.200 0.012 0.000 2.152 91 E HA -0.035 4.322 4.350 0.012 0.000 0.192 91 E C 1.841 178.448 176.600 0.012 0.000 0.983 91 E CA 0.819 57.225 56.400 0.011 0.000 0.818 91 E CB -0.357 29.350 29.700 0.010 0.000 0.758 91 E HN 0.596 nan 8.360 nan 0.000 0.467 92 L N 0.259 121.492 121.223 0.016 0.000 2.056 92 L HA -0.138 4.209 4.340 0.012 0.000 0.207 92 L C 2.324 179.203 176.870 0.016 0.000 1.078 92 L CA 1.456 56.306 54.840 0.017 0.000 0.749 92 L CB -0.287 41.787 42.059 0.025 0.000 0.901 92 L HN 0.170 nan 8.230 nan 0.000 0.433 93 E N -0.821 119.389 120.200 0.016 0.000 2.112 93 E HA -0.172 4.186 4.350 0.012 0.000 0.190 93 E C 2.204 178.811 176.600 0.011 0.000 0.979 93 E CA 0.857 57.265 56.400 0.015 0.000 0.814 93 E CB 0.010 29.719 29.700 0.016 0.000 0.762 93 E HN 0.202 nan 8.360 nan 0.000 0.460 94 V N 1.175 121.095 119.914 0.010 0.000 2.970 94 V HA -0.173 3.955 4.120 0.012 0.000 0.260 94 V C 1.298 177.396 176.094 0.007 0.000 1.100 94 V CA 1.505 63.810 62.300 0.008 0.000 1.122 94 V CB -0.124 31.704 31.823 0.007 0.000 0.721 94 V HN 0.228 nan 8.190 nan 0.000 0.483 95 Q N -0.414 119.390 119.800 0.007 0.000 2.204 95 Q HA 0.283 4.630 4.340 0.012 0.000 0.209 95 Q C 1.293 177.296 176.000 0.004 0.000 0.861 95 Q CA 0.460 56.267 55.803 0.005 0.000 0.971 95 Q CB 0.655 29.396 28.738 0.005 0.000 1.095 95 Q HN 0.676 nan 8.270 nan 0.000 0.486 96 G N 1.991 110.795 108.800 0.005 0.000 2.221 96 G HA2 -0.247 3.720 3.960 0.012 0.000 0.265 96 G HA3 -0.247 3.720 3.960 0.012 0.000 0.265 96 G C -0.120 174.782 174.900 0.003 0.000 1.041 96 G CA -0.146 44.957 45.100 0.004 0.000 0.807 96 G HN 0.080 nan 8.290 nan 0.000 0.502 97 R N 0.176 120.679 120.500 0.006 0.000 2.438 97 R HA 0.374 4.721 4.340 0.012 0.000 0.287 97 R C 0.892 177.196 176.300 0.007 0.000 1.077 97 R CA -0.051 56.051 56.100 0.004 0.000 1.034 97 R CB 0.474 30.780 30.300 0.010 0.000 0.993 97 R HN 0.648 nan 8.270 nan 0.000 0.459 98 Q N 1.937 121.736 119.800 -0.001 0.000 2.221 98 Q HA 0.316 4.663 4.340 0.012 0.000 0.242 98 Q C 0.241 176.249 176.000 0.015 0.000 0.940 98 Q CA -0.834 54.970 55.803 0.003 0.000 0.896 98 Q CB 1.266 29.997 28.738 -0.012 0.000 1.226 98 Q HN 0.153 nan 8.270 nan 0.000 0.463 99 R N 0.410 120.931 120.500 0.034 0.000 2.801 99 R HA 0.070 4.417 4.340 0.012 0.000 0.273 99 R C -0.198 176.154 176.300 0.087 0.000 1.080 99 R CA -0.058 56.087 56.100 0.076 0.000 1.197 99 R CB 0.076 30.425 30.300 0.083 0.000 1.109 99 R HN 0.583 nan 8.270 nan 0.000 0.535 100 F N 2.848 122.808 119.950 0.016 0.000 2.556 100 F HA -0.042 4.493 4.527 0.014 0.000 0.344 100 F C 0.204 176.011 175.800 0.012 0.000 1.255 100 F CA 0.011 58.019 58.000 0.014 0.000 1.091 100 F CB -0.244 38.767 39.000 0.018 0.000 1.325 100 F HN 0.449 nan 8.300 nan 0.000 0.627 101 D N 1.811 122.245 120.400 0.056 0.000 2.689 101 D HA 0.163 4.810 4.640 0.012 0.000 0.255 101 D C 0.503 176.818 176.300 0.025 0.000 1.113 101 D CA -0.626 53.415 54.000 0.068 0.000 1.115 101 D CB 0.337 41.157 40.800 0.034 0.000 1.334 101 D HN 0.149 nan 8.370 nan 0.000 0.621 102 D N -0.782 119.637 120.400 0.031 0.000 2.144 102 D HA -0.163 4.484 4.640 0.012 0.000 0.199 102 D C 1.408 177.702 176.300 -0.010 0.000 0.984 102 D CA 1.134 55.146 54.000 0.020 0.000 0.834 102 D CB -0.175 40.638 40.800 0.023 0.000 0.955 102 D HN 0.450 nan 8.370 nan 0.000 0.465 103 N N 0.491 119.176 118.700 -0.023 0.000 2.166 103 N HA -0.149 4.598 4.740 0.012 0.000 0.186 103 N C 1.713 177.182 175.510 -0.069 0.000 1.019 103 N CA 0.479 53.507 53.050 -0.036 0.000 0.856 103 N CB -0.198 38.270 38.487 -0.032 0.000 0.993 103 N HN 0.037 nan 8.380 nan 0.000 0.426 104 L N 0.235 121.385 121.223 -0.122 0.000 2.093 104 L HA 0.157 4.504 4.340 0.012 0.000 0.208 104 L C 2.065 178.829 176.870 -0.178 0.000 1.085 104 L CA 1.762 56.474 54.840 -0.213 0.000 0.755 104 L CB -1.078 40.729 42.059 -0.420 0.000 0.904 104 L HN 0.220 nan 8.230 nan 0.000 0.435 105 A N -0.382 122.372 122.820 -0.109 0.000 1.930 105 A HA -0.138 4.189 4.320 0.012 0.000 0.217 105 A C 2.235 179.809 177.584 -0.017 0.000 1.175 105 A CA 1.919 53.937 52.037 -0.033 0.000 0.627 105 A CB -0.785 18.232 19.000 0.028 0.000 0.815 105 A HN 0.505 nan 8.150 nan 0.000 0.443 106 I N -0.692 119.867 120.570 -0.018 0.000 2.252 106 I HA -0.217 3.960 4.170 0.012 0.000 0.245 106 I C 2.453 178.571 176.117 0.001 0.000 1.102 106 I CA 0.980 62.277 61.300 -0.004 0.000 1.385 106 I CB -0.247 37.751 38.000 -0.004 0.000 1.064 106 I HN 0.361 nan 8.210 nan 0.000 0.414 107 L N 0.446 121.657 121.223 -0.020 0.000 2.012 107 L HA -0.249 4.098 4.340 0.012 0.000 0.210 107 L C 2.532 179.417 176.870 0.024 0.000 1.073 107 L CA 1.681 56.515 54.840 -0.011 0.000 0.748 107 L CB -0.159 41.866 42.059 -0.058 0.000 0.891 107 L HN 0.221 nan 8.230 nan 0.000 0.431 108 L N -0.769 120.448 121.223 -0.010 0.000 2.046 108 L HA -0.249 4.099 4.340 0.012 0.000 0.208 108 L C 2.791 179.718 176.870 0.095 0.000 1.077 108 L CA 1.259 56.117 54.840 0.029 0.000 0.747 108 L CB -0.552 41.493 42.059 -0.022 0.000 0.896 108 L HN 0.286 nan 8.230 nan 0.000 0.432 109 R N 0.279 120.809 120.500 0.051 0.000 2.083 109 R HA -0.202 4.145 4.340 0.012 0.000 0.237 109 R C 2.323 178.659 176.300 0.059 0.000 1.137 109 R CA 1.631 57.759 56.100 0.045 0.000 0.951 109 R CB -0.278 30.036 30.300 0.024 0.000 0.851 109 R HN 0.353 nan 8.270 nan 0.000 0.434 110 A N 0.050 122.910 122.820 0.067 0.000 1.972 110 A HA -0.178 4.150 4.320 0.012 0.000 0.219 110 A C 1.959 179.597 177.584 0.090 0.000 1.169 110 A CA 1.145 53.220 52.037 0.063 0.000 0.635 110 A CB -0.687 18.348 19.000 0.057 0.000 0.810 110 A HN 0.527 nan 8.150 nan 0.000 0.446 111 F N 0.360 120.305 119.950 -0.009 0.000 2.146 111 F HA -0.077 4.457 4.527 0.012 0.000 0.298 111 F C 1.832 177.633 175.800 0.002 0.000 1.096 111 F CA 1.636 59.635 58.000 -0.002 0.000 1.275 111 F CB -0.179 38.819 39.000 -0.004 0.000 1.008 111 F HN 0.130 nan 8.300 nan 0.000 0.480 112 L N -0.198 121.092 121.223 0.112 0.000 2.141 112 L HA -0.179 4.169 4.340 0.012 0.000 0.209 112 L C 2.362 179.205 176.870 -0.045 0.000 1.094 112 L CA 1.159 56.009 54.840 0.018 0.000 0.763 112 L CB -0.693 41.402 42.059 0.060 0.000 0.908 112 L HN 0.168 nan 8.230 nan 0.000 0.437 113 Q N 0.221 120.005 119.800 -0.028 0.000 2.224 113 Q HA -0.133 4.214 4.340 0.012 0.000 0.203 113 Q C 2.124 178.090 176.000 -0.056 0.000 0.970 113 Q CA 1.326 57.112 55.803 -0.029 0.000 0.865 113 Q CB 0.067 28.799 28.738 -0.010 0.000 0.922 113 Q HN 0.291 nan 8.270 nan 0.000 0.445 114 R N -0.277 120.157 120.500 -0.109 0.000 2.276 114 R HA 0.026 4.374 4.340 0.012 0.000 0.203 114 R C -0.117 176.104 176.300 -0.133 0.000 1.017 114 R CA 0.242 56.265 56.100 -0.129 0.000 1.010 114 R CB 0.321 30.512 30.300 -0.182 0.000 0.900 114 R HN 0.254 nan 8.270 nan 0.000 0.469 115 Q N 1.252 120.970 119.800 -0.136 0.000 2.241 115 Q HA 0.291 4.638 4.340 0.012 0.000 0.254 115 Q C -2.338 173.648 176.000 -0.022 0.000 0.917 115 Q CA -2.815 52.935 55.803 -0.089 0.000 0.919 115 Q CB 0.988 29.660 28.738 -0.111 0.000 1.237 115 Q HN -0.003 nan 8.270 nan 0.000 0.434 116 P HA 0.003 nan 4.420 nan 0.000 0.267 116 P C -0.394 176.924 177.300 0.029 0.000 1.205 116 P CA 0.020 63.147 63.100 0.045 0.000 0.765 116 P CB 0.748 32.518 31.700 0.117 0.000 0.828 117 Q N 3.652 123.472 119.800 0.033 0.000 2.260 117 Q HA 0.391 4.738 4.340 0.012 0.000 0.238 117 Q C -1.919 174.110 176.000 0.049 0.000 0.948 117 Q CA -1.818 54.013 55.803 0.047 0.000 0.895 117 Q CB -0.026 28.743 28.738 0.053 0.000 1.218 117 Q HN 0.428 nan 8.270 nan 0.000 0.470 118 P HA 0.159 nan 4.420 nan 0.000 0.274 118 P C -0.667 176.697 177.300 0.107 0.000 1.231 118 P CA -0.330 62.855 63.100 0.142 0.000 0.790 118 P CB 0.864 32.669 31.700 0.175 0.000 0.951 119 C N 2.336 121.742 119.300 0.178 0.000 2.456 119 C HA 0.622 5.089 4.460 0.012 0.000 0.325 119 C C -0.307 174.789 174.990 0.176 0.000 1.217 119 C CA -0.243 58.841 59.018 0.109 0.000 1.687 119 C CB 0.328 28.105 27.740 0.062 0.000 2.270 119 C HN 0.793 nan 8.230 nan 0.000 0.499 120 C N 7.208 126.555 119.300 0.079 0.000 2.397 120 C HA 0.601 5.068 4.460 0.012 0.000 0.325 120 C C -0.509 174.497 174.990 0.028 0.000 1.201 120 C CA -0.695 58.377 59.018 0.091 0.000 1.377 120 C CB -0.364 27.406 27.740 0.051 0.000 2.038 120 C HN 0.906 nan 8.230 nan 0.000 0.457 121 L N 6.111 127.364 121.223 0.051 0.000 2.367 121 L HA 0.488 4.835 4.340 0.012 0.000 0.275 121 L C -0.164 176.842 176.870 0.227 0.000 1.129 121 L CA -0.134 54.770 54.840 0.108 0.000 0.839 121 L CB 0.883 43.019 42.059 0.127 0.000 1.133 121 L HN 0.386 nan 8.230 nan 0.000 0.453 122 V N 2.946 122.975 119.914 0.192 0.000 2.378 122 V HA 0.763 4.891 4.120 0.012 0.000 0.288 122 V C 0.050 176.359 176.094 0.358 0.000 1.016 122 V CA -0.426 62.035 62.300 0.268 0.000 0.840 122 V CB 1.335 33.185 31.823 0.046 0.000 0.994 122 V HN 0.872 nan 8.190 nan 0.000 0.431 123 A N 2.957 125.988 122.820 0.353 0.000 2.455 123 A HA 0.695 5.022 4.320 0.012 0.000 0.300 123 A C -1.102 176.546 177.584 0.107 0.000 1.040 123 A CA -0.676 51.451 52.037 0.150 0.000 0.697 123 A CB 1.024 19.933 19.000 -0.151 0.000 1.265 123 A HN 0.920 nan 8.150 nan 0.000 0.407 124 H N 1.950 121.050 119.070 0.050 0.000 2.819 124 H HA 0.265 4.830 4.556 0.015 0.000 0.303 124 H C 1.032 176.354 175.328 -0.009 0.000 1.058 124 H CA 1.827 57.898 56.048 0.039 0.000 1.471 124 H CB 0.105 29.898 29.762 0.051 0.000 1.480 124 H HN 0.848 nan 8.280 nan 0.000 0.517 125 N N 2.637 121.183 118.700 -0.257 0.000 2.747 125 N HA -0.207 4.541 4.740 0.012 0.000 0.249 125 N C 1.057 176.497 175.510 -0.115 0.000 1.107 125 N CA 0.336 53.298 53.050 -0.148 0.000 0.707 125 N CB -0.820 37.617 38.487 -0.083 0.000 1.054 125 N HN 0.903 nan 8.380 nan 0.000 0.555 126 G N 0.194 108.838 108.800 -0.260 0.000 2.408 126 G HA2 -0.226 3.742 3.960 0.012 0.000 0.217 126 G HA3 -0.226 3.742 3.960 0.012 0.000 0.217 126 G C 1.058 175.715 174.900 -0.405 0.000 1.150 126 G CA 1.261 45.903 45.100 -0.764 0.000 0.776 126 G HN 0.445 nan 8.290 nan 0.000 0.542 127 D N 0.272 120.678 120.400 0.010 0.000 2.219 127 D HA -0.014 4.633 4.640 0.012 0.000 0.205 127 D C 2.526 178.890 176.300 0.105 0.000 0.970 127 D CA 0.648 54.763 54.000 0.191 0.000 0.851 127 D CB -0.035 40.872 40.800 0.179 0.000 0.943 127 D HN 0.312 nan 8.370 nan 0.000 0.488 128 R N -1.895 118.646 120.500 0.067 0.000 2.308 128 R HA 0.117 4.464 4.340 0.012 0.000 0.202 128 R C 0.955 177.339 176.300 0.140 0.000 0.898 128 R CA 0.083 56.235 56.100 0.087 0.000 1.046 128 R CB 0.771 31.118 30.300 0.078 0.000 1.026 128 R HN 0.216 nan 8.270 nan 0.000 0.512 129 Y N 0.072 120.352 120.300 -0.034 0.000 3.266 129 Y HA 0.096 4.652 4.550 0.009 0.000 0.189 129 Y C 0.907 176.790 175.900 -0.028 0.000 0.895 129 Y CA 0.383 58.471 58.100 -0.019 0.000 1.706 129 Y CB 0.354 38.804 38.460 -0.017 0.000 1.449 129 Y HN -0.192 nan 8.280 nan 0.000 0.391 130 D N 0.547 120.989 120.400 0.070 0.000 2.097 130 D HA -0.155 4.492 4.640 0.012 0.000 0.195 130 D C 1.798 178.138 176.300 0.067 0.000 0.989 130 D CA 2.151 56.149 54.000 -0.003 0.000 0.827 130 D CB -0.278 40.456 40.800 -0.110 0.000 0.966 130 D HN 0.254 nan 8.370 nan 0.000 0.456 131 F N 0.100 120.160 119.950 0.183 0.000 2.113 131 F HA 0.055 4.588 4.527 0.009 0.000 0.297 131 F C -0.613 175.210 175.800 0.038 0.000 1.103 131 F CA 0.172 58.319 58.000 0.245 0.000 1.248 131 F CB -2.096 37.015 39.000 0.184 0.000 0.999 131 F HN 0.048 nan 8.300 nan 0.000 0.475 132 P HA -0.134 nan 4.420 nan 0.000 0.218 132 P C 2.289 179.526 177.300 -0.106 0.000 1.149 132 P CA 1.207 64.280 63.100 -0.044 0.000 0.817 132 P CB 0.028 31.701 31.700 -0.045 0.000 0.785 133 L N -1.247 119.897 121.223 -0.132 0.000 2.027 133 L HA -0.139 4.209 4.340 0.012 0.000 0.206 133 L C 2.174 178.949 176.870 -0.159 0.000 1.074 133 L CA 1.251 55.963 54.840 -0.214 0.000 0.745 133 L CB -0.723 41.143 42.059 -0.322 0.000 0.898 133 L HN -0.048 nan 8.230 nan 0.000 0.433 134 L N -0.128 121.103 121.223 0.013 0.000 2.083 134 L HA -0.252 4.096 4.340 0.012 0.000 0.209 134 L C 2.455 179.399 176.870 0.123 0.000 1.083 134 L CA 1.677 56.575 54.840 0.096 0.000 0.752 134 L CB -0.545 41.696 42.059 0.303 0.000 0.899 134 L HN 0.303 nan 8.230 nan 0.000 0.433 135 Q N -1.352 118.556 119.800 0.180 0.000 2.124 135 Q HA -0.163 4.184 4.340 0.012 0.000 0.202 135 Q C 2.028 177.973 176.000 -0.092 0.000 0.977 135 Q CA 2.359 58.206 55.803 0.074 0.000 0.850 135 Q CB -0.247 28.418 28.738 -0.121 0.000 0.901 135 Q HN 0.492 nan 8.270 nan 0.000 0.429 136 T N 0.748 115.171 114.554 -0.219 0.000 2.777 136 T HA -0.095 4.262 4.350 0.012 0.000 0.266 136 T C 1.349 175.841 174.700 -0.348 0.000 1.040 136 T CA 1.288 63.166 62.100 -0.369 0.000 1.141 136 T CB -0.143 68.313 68.868 -0.687 0.000 0.868 136 T HN 0.320 nan 8.240 nan 0.000 0.444 137 E N 1.030 120.980 120.200 -0.416 0.000 2.106 137 E HA 0.004 4.361 4.350 0.012 0.000 0.192 137 E C 2.219 178.593 176.600 -0.376 0.000 0.984 137 E CA 0.751 56.779 56.400 -0.619 0.000 0.806 137 E CB -0.262 28.611 29.700 -1.378 0.000 0.750 137 E HN 0.466 nan 8.360 nan 0.000 0.458 138 L N 0.264 121.389 121.223 -0.163 0.000 2.313 138 L HA -0.010 4.337 4.340 0.012 0.000 0.214 138 L C 2.410 179.293 176.870 0.021 0.000 1.119 138 L CA 0.571 55.444 54.840 0.055 0.000 0.809 138 L CB -0.289 41.851 42.059 0.134 0.000 0.933 138 L HN 0.024 nan 8.230 nan 0.000 0.449 139 A N 0.121 122.916 122.820 -0.042 0.000 2.014 139 A HA -0.138 4.189 4.320 0.012 0.000 0.218 139 A C 2.355 179.920 177.584 -0.031 0.000 1.163 139 A CA 0.970 52.982 52.037 -0.041 0.000 0.652 139 A CB -0.331 18.620 19.000 -0.081 0.000 0.808 139 A HN 0.296 nan 8.150 nan 0.000 0.449 140 R N -0.602 119.872 120.500 -0.043 0.000 2.148 140 R HA 0.048 4.395 4.340 0.012 0.000 0.227 140 R C -0.009 176.304 176.300 0.023 0.000 1.103 140 R CA 0.329 56.421 56.100 -0.013 0.000 0.983 140 R CB -0.431 29.858 30.300 -0.019 0.000 0.874 140 R HN 0.436 nan 8.270 nan 0.000 0.451 141 L N 0.620 121.869 121.223 0.044 0.000 2.417 141 L HA 0.055 4.403 4.340 0.012 0.000 0.268 141 L C 1.748 178.642 176.870 0.041 0.000 1.158 141 L CA -0.300 54.578 54.840 0.063 0.000 0.819 141 L CB 1.391 43.511 42.059 0.101 0.000 1.112 141 L HN 0.108 nan 8.230 nan 0.000 0.458 142 S N -0.523 115.199 115.700 0.037 0.000 2.371 142 S HA -0.073 4.404 4.470 0.012 0.000 0.224 142 S C 0.957 175.572 174.600 0.025 0.000 1.029 142 S CA 0.493 58.708 58.200 0.026 0.000 0.978 142 S CB -0.657 62.557 63.200 0.022 0.000 0.833 142 S HN 0.803 nan 8.310 nan 0.000 0.466 143 T N 1.732 116.304 114.554 0.030 0.000 2.901 143 T HA 0.495 4.852 4.350 0.012 0.000 0.301 143 T C -2.716 172.002 174.700 0.031 0.000 1.012 143 T CA -1.681 60.435 62.100 0.027 0.000 1.135 143 T CB 0.129 69.013 68.868 0.026 0.000 0.936 143 T HN 0.062 nan 8.240 nan 0.000 0.539 144 P HA 0.136 nan 4.420 nan 0.000 0.267 144 P C -0.000 177.320 177.300 0.034 0.000 1.201 144 P CA -0.270 62.844 63.100 0.024 0.000 0.775 144 P CB 0.318 32.027 31.700 0.015 0.000 0.854 145 S N 2.904 118.630 115.700 0.042 0.000 2.525 145 S HA 0.107 4.584 4.470 0.012 0.000 0.285 145 S C -1.173 173.447 174.600 0.033 0.000 1.283 145 S CA -1.033 57.201 58.200 0.057 0.000 1.072 145 S CB -0.273 62.981 63.200 0.090 0.000 0.867 145 S HN 0.307 nan 8.310 nan 0.000 0.492 146 P HA 0.041 nan 4.420 nan 0.000 0.237 146 P C 0.709 177.991 177.300 -0.031 0.000 1.178 146 P CA 0.582 63.683 63.100 0.002 0.000 0.766 146 P CB 0.081 31.787 31.700 0.009 0.000 0.876 147 L N -0.832 120.357 121.223 -0.056 0.000 2.607 147 L HA 0.194 4.541 4.340 0.012 0.000 0.228 147 L C 0.181 177.027 176.870 -0.041 0.000 1.123 147 L CA -0.157 54.593 54.840 -0.150 0.000 0.890 147 L CB -0.411 41.353 42.059 -0.492 0.000 1.103 147 L HN -0.200 nan 8.230 nan 0.000 0.468 148 D N 0.520 120.922 120.400 0.003 0.000 2.371 148 D HA 0.370 5.017 4.640 0.012 0.000 0.256 148 D C 1.076 177.335 176.300 -0.067 0.000 1.193 148 D CA 1.377 55.369 54.000 -0.014 0.000 0.881 148 D CB 1.103 41.900 40.800 -0.005 0.000 1.143 148 D HN 0.240 nan 8.370 nan 0.000 0.473 149 G N 1.934 110.653 108.800 -0.135 0.000 2.232 149 G HA2 -0.240 3.728 3.960 0.012 0.000 0.226 149 G HA3 -0.240 3.728 3.960 0.012 0.000 0.226 149 G C 0.550 175.301 174.900 -0.248 0.000 0.996 149 G CA 0.226 45.220 45.100 -0.177 0.000 0.626 149 G HN 0.759 nan 8.290 nan 0.000 0.509 150 T N -0.607 113.824 114.554 -0.206 0.000 2.907 150 T HA 0.746 5.104 4.350 0.012 0.000 0.284 150 T C 0.142 174.698 174.700 -0.240 0.000 1.004 150 T CA -0.713 61.298 62.100 -0.148 0.000 1.063 150 T CB 1.796 70.612 68.868 -0.086 0.000 0.992 150 T HN 0.265 nan 8.240 nan 0.000 0.483 151 F N 0.825 120.765 119.950 -0.017 0.000 2.411 151 F HA 0.674 5.207 4.527 0.010 0.000 0.324 151 F C 1.013 176.771 175.800 -0.068 0.000 1.086 151 F CA -0.663 57.325 58.000 -0.021 0.000 1.028 151 F CB 1.273 40.266 39.000 -0.012 0.000 1.284 151 F HN 1.074 nan 8.300 nan 0.000 0.501 152 C N 0.147 119.499 119.300 0.088 0.000 3.086 152 C HA 0.928 5.396 4.460 0.012 0.000 0.311 152 C C -1.140 173.852 174.990 0.003 0.000 1.260 152 C CA -1.081 57.828 59.018 -0.182 0.000 1.426 152 C CB 0.993 28.219 27.740 -0.856 0.000 1.826 152 C HN 0.795 nan 8.230 nan 0.000 0.474 153 V N 1.354 121.395 119.914 0.212 0.000 2.969 153 V HA 0.522 4.650 4.120 0.012 0.000 0.304 153 V C -1.622 174.824 176.094 0.586 0.000 1.192 153 V CA 0.124 62.665 62.300 0.402 0.000 0.962 153 V CB 1.937 33.979 31.823 0.365 0.000 1.045 153 V HN 1.091 nan 8.190 nan 0.000 0.428 154 D N 2.747 123.448 120.400 0.501 0.000 2.249 154 D HA 0.272 4.919 4.640 0.012 0.000 0.246 154 D C 1.157 177.583 176.300 0.211 0.000 1.114 154 D CA 0.550 54.741 54.000 0.318 0.000 0.854 154 D CB 2.151 43.079 40.800 0.213 0.000 1.132 154 D HN 0.685 nan 8.370 nan 0.000 0.461 155 S N 3.409 119.205 115.700 0.160 0.000 2.453 155 S HA -0.076 4.402 4.470 0.012 0.000 0.231 155 S C 2.098 176.699 174.600 0.001 0.000 1.005 155 S CA 0.175 58.460 58.200 0.141 0.000 0.949 155 S CB -0.181 63.208 63.200 0.316 0.000 0.774 155 S HN 0.608 nan 8.310 nan 0.000 0.510 156 I N 2.223 122.701 120.570 -0.154 0.000 2.142 156 I HA -0.154 4.023 4.170 0.012 0.000 0.240 156 I C 3.092 179.057 176.117 -0.253 0.000 1.078 156 I CA 1.330 62.487 61.300 -0.239 0.000 1.343 156 I CB -0.731 37.061 38.000 -0.347 0.000 1.046 156 I HN 0.433 nan 8.210 nan 0.000 0.405 157 A N 0.635 123.336 122.820 -0.198 0.000 2.019 157 A HA -0.116 4.211 4.320 0.012 0.000 0.219 157 A C 2.487 179.662 177.584 -0.681 0.000 1.164 157 A CA 1.750 53.659 52.037 -0.213 0.000 0.644 157 A CB -0.664 18.399 19.000 0.106 0.000 0.805 157 A HN 0.461 nan 8.150 nan 0.000 0.449 158 A N -0.356 121.922 122.820 -0.903 0.000 1.841 158 A HA 0.026 4.353 4.320 0.012 0.000 0.214 158 A C 1.999 179.132 177.584 -0.751 0.000 1.195 158 A CA 1.455 52.629 52.037 -1.438 0.000 0.611 158 A CB -0.522 18.096 19.000 -0.636 0.000 0.835 158 A HN 0.363 nan 8.150 nan 0.000 0.443 159 L N -0.235 120.805 121.223 -0.305 0.000 2.201 159 L HA -0.102 4.245 4.340 0.012 0.000 0.212 159 L C 2.269 179.098 176.870 -0.068 0.000 1.105 159 L CA 1.722 56.519 54.840 -0.070 0.000 0.775 159 L CB -1.123 40.988 42.059 0.086 0.000 0.913 159 L HN 0.467 nan 8.230 nan 0.000 0.440 160 K N -0.380 119.896 120.400 -0.208 0.000 2.097 160 K HA -0.130 4.198 4.320 0.012 0.000 0.206 160 K C 2.098 178.616 176.600 -0.138 0.000 1.049 160 K CA 1.386 57.547 56.287 -0.210 0.000 0.933 160 K CB 0.016 32.285 32.500 -0.386 0.000 0.717 160 K HN 0.273 nan 8.250 nan 0.000 0.442 161 A N 0.924 123.592 122.820 -0.254 0.000 1.930 161 A HA -0.033 4.294 4.320 0.012 0.000 0.215 161 A C 2.015 179.550 177.584 -0.082 0.000 1.176 161 A CA 0.854 52.788 52.037 -0.171 0.000 0.632 161 A CB -0.354 18.471 19.000 -0.292 0.000 0.819 161 A HN 0.120 nan 8.150 nan 0.000 0.445 162 L N -0.824 120.338 121.223 -0.102 0.000 2.109 162 L HA -0.127 4.220 4.340 0.012 0.000 0.207 162 L C 2.623 179.599 176.870 0.177 0.000 1.086 162 L CA 1.625 56.490 54.840 0.041 0.000 0.760 162 L CB -0.479 41.635 42.059 0.093 0.000 0.910 162 L HN 0.566 nan 8.230 nan 0.000 0.437 163 E N 0.739 121.062 120.200 0.205 0.000 2.072 163 E HA -0.197 4.160 4.350 0.012 0.000 0.191 163 E C 0.913 177.605 176.600 0.152 0.000 0.985 163 E CA 0.809 57.346 56.400 0.228 0.000 0.801 163 E CB 0.190 29.992 29.700 0.171 0.000 0.750 163 E HN 0.512 nan 8.360 nan 0.000 0.452 164 Q N 0.504 120.365 119.800 0.103 0.000 3.207 164 Q HA 0.387 4.734 4.340 0.012 0.000 0.335 164 Q C -0.743 175.299 176.000 0.069 0.000 1.374 164 Q CA -0.470 55.380 55.803 0.080 0.000 1.023 164 Q CB 1.263 30.039 28.738 0.064 0.000 1.576 164 Q HN 0.162 nan 8.270 nan 0.000 0.515 176 S N 0.639 116.209 115.700 -0.217 0.000 2.531 176 S HA 0.229 4.706 4.470 0.012 0.000 0.279 176 S C 0.030 174.465 174.600 -0.274 0.000 1.305 176 S CA -0.069 58.047 58.200 -0.139 0.000 1.058 176 S CB 0.151 63.306 63.200 -0.076 0.000 0.899 176 S HN 0.209 nan 8.310 nan 0.000 0.493 177 Y N 2.741 123.058 120.300 0.028 0.000 2.720 177 Y HA 0.232 4.790 4.550 0.014 0.000 0.277 177 Y C 1.262 177.269 175.900 0.178 0.000 1.144 177 Y CA -0.431 57.709 58.100 0.067 0.000 1.221 177 Y CB -0.069 38.408 38.460 0.028 0.000 1.163 177 Y HN 0.693 nan 8.280 nan 0.000 0.537 178 S N -0.695 115.129 115.700 0.207 0.000 2.579 178 S HA 0.008 4.486 4.470 0.012 0.000 0.275 178 S C 1.321 175.991 174.600 0.116 0.000 1.345 178 S CA -0.606 57.713 58.200 0.198 0.000 1.031 178 S CB 1.151 64.405 63.200 0.090 0.000 0.892 178 S HN 0.440 nan 8.310 nan 0.000 0.529 179 L N 3.210 124.414 121.223 -0.032 0.000 2.013 179 L HA 0.023 4.370 4.340 0.012 0.000 0.212 179 L C 2.401 179.175 176.870 -0.160 0.000 1.073 179 L CA 2.579 57.202 54.840 -0.362 0.000 0.753 179 L CB -1.365 40.476 42.059 -0.363 0.000 0.890 179 L HN 0.992 nan 8.230 nan 0.000 0.432 180 G N -2.059 106.681 108.800 -0.101 0.000 2.421 180 G HA2 -0.242 3.726 3.960 0.012 0.000 0.216 180 G HA3 -0.242 3.726 3.960 0.012 0.000 0.216 180 G C 1.579 176.483 174.900 0.006 0.000 1.171 180 G CA 0.838 45.905 45.100 -0.055 0.000 0.775 180 G HN 0.479 nan 8.290 nan 0.000 0.543 181 S N 0.673 116.362 115.700 -0.020 0.000 2.370 181 S HA -0.083 4.395 4.470 0.012 0.000 0.226 181 S C 2.282 176.837 174.600 -0.075 0.000 1.033 181 S CA 1.157 59.328 58.200 -0.049 0.000 1.011 181 S CB -0.247 62.909 63.200 -0.073 0.000 0.852 181 S HN 0.404 nan 8.310 nan 0.000 0.457 182 I N -0.196 120.335 120.570 -0.066 0.000 2.252 182 I HA -0.177 4.001 4.170 0.012 0.000 0.245 182 I C 2.255 178.304 176.117 -0.113 0.000 1.102 182 I CA 1.321 62.555 61.300 -0.110 0.000 1.385 182 I CB -0.415 37.556 38.000 -0.049 0.000 1.064 182 I HN 0.250 nan 8.210 nan 0.000 0.414 183 Y N 2.071 122.296 120.300 -0.124 0.000 2.181 183 Y HA -0.318 4.239 4.550 0.011 0.000 0.288 183 Y C 2.953 178.853 175.900 0.000 0.000 1.146 183 Y CA 2.286 60.368 58.100 -0.030 0.000 1.164 183 Y CB -0.351 38.111 38.460 0.003 0.000 0.982 183 Y HN 0.291 nan 8.280 nan 0.000 0.515 184 T N -2.017 112.594 114.554 0.095 0.000 2.904 184 T HA -0.088 4.269 4.350 0.012 0.000 0.267 184 T C 1.978 176.656 174.700 -0.037 0.000 1.059 184 T CA 1.036 63.161 62.100 0.042 0.000 1.137 184 T CB -0.323 68.564 68.868 0.032 0.000 0.879 184 T HN 0.297 nan 8.240 nan 0.000 0.467 185 R N 0.502 120.934 120.500 -0.114 0.000 2.075 185 R HA 0.149 4.497 4.340 0.012 0.000 0.232 185 R C 2.503 178.724 176.300 -0.131 0.000 1.126 185 R CA 1.298 57.318 56.100 -0.133 0.000 0.963 185 R CB -0.491 29.689 30.300 -0.201 0.000 0.858 185 R HN 0.423 nan 8.270 nan 0.000 0.435 186 L N -1.286 119.685 121.223 -0.420 0.000 2.131 186 L HA -0.091 4.256 4.340 0.012 0.000 0.206 186 L C 1.174 177.603 176.870 -0.734 0.000 1.087 186 L CA 1.077 55.431 54.840 -0.810 0.000 0.767 186 L CB -0.028 41.163 42.059 -1.446 0.000 0.917 186 L HN 0.184 nan 8.230 nan 0.000 0.441 187 Y N -3.701 116.478 120.300 -0.201 0.000 2.500 187 Y HA 0.104 4.662 4.550 0.013 0.000 0.246 187 Y C -0.122 175.791 175.900 0.021 0.000 1.146 187 Y CA -1.403 56.565 58.100 -0.219 0.000 1.230 187 Y CB 0.120 38.295 38.460 -0.476 0.000 1.214 187 Y HN 0.038 nan 8.280 nan 0.000 0.526 188 W N 1.226 122.475 121.300 -0.084 0.000 4.233 188 W HA -0.247 4.420 4.660 0.012 0.000 0.328 188 W C -0.348 176.168 176.519 -0.004 0.000 1.212 188 W CA 0.072 57.392 57.345 -0.041 0.000 0.752 188 W CB -2.380 27.066 29.460 -0.025 0.000 2.277 188 W HN 0.184 nan 8.180 nan 0.000 1.465 189 Q N -0.639 119.280 119.800 0.199 0.000 2.394 189 Q HA 0.764 5.111 4.340 0.012 0.000 0.273 189 Q C 0.104 176.258 176.000 0.257 0.000 1.089 189 Q CA -0.506 55.409 55.803 0.187 0.000 0.812 189 Q CB 2.279 31.121 28.738 0.175 0.000 1.353 189 Q HN 0.046 nan 8.270 nan 0.000 0.438 190 A N 2.488 125.424 122.820 0.193 0.000 2.425 190 A HA 0.509 4.837 4.320 0.012 0.000 0.249 190 A C -2.247 175.429 177.584 0.154 0.000 1.084 190 A CA -0.998 51.133 52.037 0.157 0.000 0.781 190 A CB -0.336 18.701 19.000 0.062 0.000 1.019 190 A HN 0.362 nan 8.150 nan 0.000 0.490 191 P HA 0.279 nan 4.420 nan 0.000 0.271 191 P C -0.011 177.150 177.300 -0.231 0.000 1.218 191 P CA 0.000 62.852 63.100 -0.414 0.000 0.780 191 P CB 0.700 32.069 31.700 -0.552 0.000 0.901 192 T N -1.777 112.635 114.554 -0.237 0.000 2.875 192 T HA 0.298 4.655 4.350 0.012 0.000 0.284 192 T C -0.193 174.416 174.700 -0.151 0.000 0.995 192 T CA -0.733 61.283 62.100 -0.139 0.000 1.060 192 T CB 0.194 69.008 68.868 -0.090 0.000 0.967 192 T HN 0.484 nan 8.240 nan 0.000 0.476 193 D N 0.863 121.200 120.400 -0.104 0.000 2.705 193 D HA -0.136 4.511 4.640 0.012 0.000 0.240 193 D C -0.322 175.903 176.300 -0.125 0.000 1.137 193 D CA 0.605 54.553 54.000 -0.087 0.000 0.677 193 D CB -1.585 39.173 40.800 -0.070 0.000 1.049 193 D HN 0.640 nan 8.370 nan 0.000 0.427 194 S N -0.038 115.563 115.700 -0.165 0.000 2.572 194 S HA 0.029 4.506 4.470 0.012 0.000 0.279 194 S C 1.023 175.489 174.600 -0.222 0.000 1.341 194 S CA -0.107 57.904 58.200 -0.315 0.000 1.043 194 S CB 0.610 63.567 63.200 -0.405 0.000 0.887 194 S HN 0.368 nan 8.310 nan 0.000 0.516 195 H N -1.263 117.776 119.070 -0.052 0.000 2.899 195 H HA -0.142 4.420 4.556 0.011 0.000 0.282 195 H C 0.397 175.712 175.328 -0.021 0.000 1.198 195 H CA 1.140 57.166 56.048 -0.035 0.000 1.140 195 H CB -2.691 27.051 29.762 -0.033 0.000 1.317 195 H HN 0.752 nan 8.280 nan 0.000 0.375 196 T N -3.762 110.806 114.554 0.024 0.000 2.855 196 T HA 0.781 5.138 4.350 0.012 0.000 0.281 196 T C 1.391 176.097 174.700 0.010 0.000 1.007 196 T CA -0.257 61.855 62.100 0.021 0.000 1.009 196 T CB 2.528 71.396 68.868 -0.000 0.000 0.983 196 T HN 0.230 nan 8.240 nan 0.000 0.455 197 A N 1.542 124.379 122.820 0.028 0.000 1.892 197 A HA -0.122 4.205 4.320 0.012 0.000 0.218 197 A C 2.189 179.784 177.584 0.019 0.000 1.188 197 A CA 2.006 54.064 52.037 0.035 0.000 0.631 197 A CB -0.999 18.028 19.000 0.045 0.000 0.822 197 A HN 1.010 nan 8.150 nan 0.000 0.447 198 E N -0.907 119.297 120.200 0.005 0.000 2.072 198 E HA -0.061 4.296 4.350 0.012 0.000 0.190 198 E C 2.119 178.703 176.600 -0.026 0.000 0.982 198 E CA 0.795 57.194 56.400 -0.002 0.000 0.803 198 E CB -0.389 29.308 29.700 -0.005 0.000 0.755 198 E HN 0.524 nan 8.360 nan 0.000 0.453 199 G N 0.976 109.750 108.800 -0.044 0.000 2.446 199 G HA2 -0.278 3.690 3.960 0.012 0.000 0.217 199 G HA3 -0.278 3.690 3.960 0.012 0.000 0.217 199 G C 1.147 175.976 174.900 -0.119 0.000 1.168 199 G CA 1.147 46.196 45.100 -0.086 0.000 0.771 199 G HN 0.243 nan 8.290 nan 0.000 0.551 200 D N -0.032 120.310 120.400 -0.097 0.000 2.178 200 D HA -0.041 4.606 4.640 0.012 0.000 0.202 200 D C 2.687 178.950 176.300 -0.062 0.000 0.974 200 D CA 0.308 54.244 54.000 -0.107 0.000 0.841 200 D CB -0.267 40.492 40.800 -0.069 0.000 0.953 200 D HN 0.202 nan 8.370 nan 0.000 0.478 201 V N 0.857 120.762 119.914 -0.016 0.000 2.358 201 V HA -0.182 3.945 4.120 0.012 0.000 0.246 201 V C 2.512 178.575 176.094 -0.052 0.000 1.047 201 V CA 1.100 63.416 62.300 0.026 0.000 1.035 201 V CB -0.313 31.555 31.823 0.075 0.000 0.658 201 V HN 0.207 nan 8.190 nan 0.000 0.452 202 L N -0.597 120.580 121.223 -0.075 0.000 2.093 202 L HA -0.138 4.210 4.340 0.012 0.000 0.208 202 L C 2.569 179.361 176.870 -0.131 0.000 1.085 202 L CA 1.734 56.511 54.840 -0.105 0.000 0.755 202 L CB -0.965 41.043 42.059 -0.085 0.000 0.904 202 L HN 0.349 nan 8.230 nan 0.000 0.435 203 T N 0.337 114.788 114.554 -0.173 0.000 2.746 203 T HA -0.182 4.175 4.350 0.012 0.000 0.267 203 T C 1.842 176.496 174.700 -0.077 0.000 1.039 203 T CA 1.212 63.174 62.100 -0.230 0.000 1.142 203 T CB -0.228 68.405 68.868 -0.391 0.000 0.866 203 T HN 0.113 nan 8.240 nan 0.000 0.444 204 L N 1.011 122.180 121.223 -0.091 0.000 2.046 204 L HA 0.081 4.429 4.340 0.012 0.000 0.208 204 L C 2.156 178.942 176.870 -0.139 0.000 1.077 204 L CA 1.426 56.244 54.840 -0.038 0.000 0.747 204 L CB -0.776 41.321 42.059 0.064 0.000 0.896 204 L HN 0.238 nan 8.230 nan 0.000 0.432 205 L N -1.341 119.664 121.223 -0.364 0.000 2.012 205 L HA -0.259 4.089 4.340 0.012 0.000 0.210 205 L C 2.457 179.195 176.870 -0.220 0.000 1.073 205 L CA 1.930 56.391 54.840 -0.630 0.000 0.748 205 L CB -0.366 41.367 42.059 -0.543 0.000 0.891 205 L HN 0.348 nan 8.230 nan 0.000 0.431 206 S N 0.135 115.803 115.700 -0.054 0.000 2.370 206 S HA -0.187 4.291 4.470 0.012 0.000 0.226 206 S C 1.818 176.575 174.600 0.262 0.000 1.033 206 S CA 1.555 59.799 58.200 0.073 0.000 1.011 206 S CB -0.324 62.957 63.200 0.136 0.000 0.852 206 S HN 0.381 nan 8.310 nan 0.000 0.457 207 I N 0.770 121.511 120.570 0.286 0.000 2.315 207 I HA -0.183 3.995 4.170 0.012 0.000 0.248 207 I C 2.028 178.312 176.117 0.279 0.000 1.117 207 I CA 0.735 62.203 61.300 0.281 0.000 1.404 207 I CB -0.380 37.725 38.000 0.175 0.000 1.071 207 I HN 0.341 nan 8.210 nan 0.000 0.419 208 C N 0.010 119.436 119.300 0.209 0.000 2.481 208 C HA -0.057 4.410 4.460 0.012 0.000 0.275 208 C C 2.457 177.587 174.990 0.233 0.000 1.419 208 C CA 0.351 59.519 59.018 0.250 0.000 1.773 208 C CB -1.064 26.869 27.740 0.323 0.000 1.862 208 C HN 0.500 nan 8.230 nan 0.000 0.530 209 Q N -1.203 118.715 119.800 0.195 0.000 2.403 209 Q HA -0.093 4.254 4.340 0.012 0.000 0.203 209 Q C 1.660 177.803 176.000 0.239 0.000 0.932 209 Q CA 0.283 56.188 55.803 0.171 0.000 0.945 209 Q CB 0.007 28.803 28.738 0.097 0.000 1.045 209 Q HN 0.851 nan 8.270 nan 0.000 0.511 210 W N 1.694 123.065 121.300 0.119 0.000 2.378 210 W HA -0.080 4.587 4.660 0.011 0.000 0.313 210 W C 0.201 176.746 176.519 0.044 0.000 1.197 210 W CA 1.111 58.511 57.345 0.092 0.000 1.304 210 W CB 0.492 29.970 29.460 0.029 0.000 1.148 210 W HN -0.318 nan 8.180 nan 0.000 0.494 211 K N 0.604 120.907 120.400 -0.162 0.000 2.753 211 K HA 0.149 4.476 4.320 0.012 0.000 0.185 211 K C -2.103 174.455 176.600 -0.070 0.000 1.071 211 K CA -1.281 54.815 56.287 -0.320 0.000 0.999 211 K CB 1.793 33.929 32.500 -0.607 0.000 1.244 211 K HN -0.038 nan 8.250 nan 0.000 0.594 212 P HA -0.113 nan 4.420 nan 0.000 0.222 212 P C 0.826 178.156 177.300 0.051 0.000 1.153 212 P CA 1.031 64.171 63.100 0.067 0.000 0.798 212 P CB 0.569 32.316 31.700 0.078 0.000 0.796 213 Q N 0.361 120.167 119.800 0.009 0.000 2.083 213 Q HA 0.022 4.370 4.340 0.012 0.000 0.198 213 Q C 2.458 178.472 176.000 0.022 0.000 0.969 213 Q CA 1.948 57.757 55.803 0.009 0.000 0.838 213 Q CB -1.220 27.512 28.738 -0.011 0.000 0.900 213 Q HN 0.186 nan 8.270 nan 0.000 0.436 214 A N 0.549 123.372 122.820 0.005 0.000 2.015 214 A HA -0.096 4.232 4.320 0.012 0.000 0.219 214 A C 1.884 179.532 177.584 0.107 0.000 1.163 214 A CA 0.764 52.822 52.037 0.035 0.000 0.646 214 A CB -0.531 18.453 19.000 -0.026 0.000 0.806 214 A HN 0.382 nan 8.150 nan 0.000 0.448 215 L N -0.449 120.834 121.223 0.100 0.000 2.027 215 L HA -0.069 4.278 4.340 0.012 0.000 0.206 215 L C 2.296 179.292 176.870 0.210 0.000 1.074 215 L CA 1.717 56.657 54.840 0.166 0.000 0.745 215 L CB -0.747 41.412 42.059 0.167 0.000 0.898 215 L HN 0.426 nan 8.230 nan 0.000 0.433 216 L N -0.362 120.941 121.223 0.132 0.000 2.083 216 L HA -0.255 4.092 4.340 0.012 0.000 0.209 216 L C 2.705 179.603 176.870 0.048 0.000 1.083 216 L CA 1.291 56.176 54.840 0.076 0.000 0.752 216 L CB -0.315 41.759 42.059 0.025 0.000 0.899 216 L HN 0.433 nan 8.230 nan 0.000 0.433 217 Q N -0.890 118.955 119.800 0.074 0.000 2.119 217 Q HA -0.263 4.085 4.340 0.012 0.000 0.201 217 Q C 2.138 178.214 176.000 0.127 0.000 0.972 217 Q CA 1.789 57.625 55.803 0.055 0.000 0.847 217 Q CB -0.200 28.577 28.738 0.064 0.000 0.903 217 Q HN 0.548 nan 8.270 nan 0.000 0.433 218 W N -0.243 121.094 121.300 0.062 0.000 2.418 218 W HA -0.139 4.525 4.660 0.006 0.000 0.292 218 W C 1.781 178.412 176.519 0.187 0.000 1.213 218 W CA 1.187 58.629 57.345 0.162 0.000 1.283 218 W CB -0.084 29.443 29.460 0.112 0.000 1.119 218 W HN -0.070 nan 8.180 nan 0.000 0.542 219 V N 1.056 121.188 119.914 0.365 0.000 2.287 219 V HA -0.341 3.786 4.120 0.012 0.000 0.248 219 V C 1.978 178.036 176.094 -0.061 0.000 1.053 219 V CA 2.396 64.807 62.300 0.185 0.000 1.027 219 V CB -0.963 30.959 31.823 0.164 0.000 0.646 219 V HN 0.073 nan 8.190 nan 0.000 0.447 220 D N -0.084 120.231 120.400 -0.141 0.000 2.149 220 D HA -0.179 4.469 4.640 0.012 0.000 0.198 220 D C 2.191 178.427 176.300 -0.106 0.000 0.990 220 D CA 1.445 55.276 54.000 -0.282 0.000 0.839 220 D CB -0.145 40.346 40.800 -0.514 0.000 0.948 220 D HN 0.594 nan 8.370 nan 0.000 0.460 221 E N -1.159 118.901 120.200 -0.232 0.000 2.318 221 E HA -0.032 4.326 4.350 0.012 0.000 0.193 221 E C 0.980 177.145 176.600 -0.724 0.000 0.998 221 E CA 0.517 56.655 56.400 -0.437 0.000 0.859 221 E CB 0.176 29.559 29.700 -0.528 0.000 0.812 221 E HN 0.446 nan 8.360 nan 0.000 0.492 222 H N -0.935 117.826 119.070 -0.516 0.000 3.058 222 H HA 0.358 4.921 4.556 0.011 0.000 0.266 222 H C -0.155 174.991 175.328 -0.303 0.000 1.135 222 H CA 0.005 55.706 56.048 -0.579 0.000 1.174 222 H CB 0.934 29.908 29.762 -1.313 0.000 1.581 222 H HN -0.004 nan 8.280 nan 0.000 0.553 223 A N 2.185 124.937 122.820 -0.113 0.000 2.488 223 A HA 0.357 4.684 4.320 0.012 0.000 0.249 223 A C 0.466 178.108 177.584 0.097 0.000 1.083 223 A CA -0.317 51.727 52.037 0.012 0.000 0.768 223 A CB -0.113 18.862 19.000 -0.041 0.000 1.017 223 A HN 0.575 nan 8.150 nan 0.000 0.496 224 R N 2.184 122.789 120.500 0.176 0.000 2.778 224 R HA 0.688 5.036 4.340 0.012 0.000 0.277 224 R C -3.190 173.243 176.300 0.220 0.000 0.977 224 R CA -2.159 54.059 56.100 0.198 0.000 0.950 224 R CB 0.772 31.116 30.300 0.074 0.000 1.165 224 R HN 0.302 nan 8.270 nan 0.000 0.474 225 P HA -0.036 nan 4.420 nan 0.000 0.268 225 P C -0.377 176.848 177.300 -0.124 0.000 1.204 225 P CA -0.131 62.830 63.100 -0.232 0.000 0.768 225 P CB 0.234 31.769 31.700 -0.274 0.000 0.842 226 F N 3.200 122.990 119.950 -0.266 0.000 2.269 226 F HA -0.203 4.333 4.527 0.015 0.000 0.301 226 F C 2.007 177.716 175.800 -0.152 0.000 1.082 226 F CA 1.984 59.849 58.000 -0.224 0.000 1.360 226 F CB -0.285 38.584 39.000 -0.218 0.000 1.041 226 F HN 0.268 nan 8.300 nan 0.000 0.512 227 S N -1.495 114.167 115.700 -0.064 0.000 2.547 227 S HA -0.159 4.319 4.470 0.012 0.000 0.235 227 S C 1.808 176.319 174.600 -0.150 0.000 0.980 227 S CA 1.052 59.195 58.200 -0.095 0.000 0.941 227 S CB -1.349 61.815 63.200 -0.059 0.000 0.763 227 S HN 0.566 nan 8.310 nan 0.000 0.532 228 T N -0.952 113.499 114.554 -0.171 0.000 3.081 228 T HA 0.247 4.605 4.350 0.012 0.000 0.255 228 T C 0.491 175.085 174.700 -0.175 0.000 1.113 228 T CA -0.190 61.826 62.100 -0.139 0.000 1.082 228 T CB -0.471 68.341 68.868 -0.093 0.000 0.939 228 T HN 0.165 nan 8.240 nan 0.000 0.506 229 V N 2.842 122.573 119.914 -0.304 0.000 2.470 229 V HA 0.208 4.335 4.120 0.012 0.000 0.276 229 V C 0.475 176.413 176.094 -0.260 0.000 1.040 229 V CA -0.622 61.484 62.300 -0.323 0.000 1.008 229 V CB 0.336 31.809 31.823 -0.585 0.000 0.990 229 V HN 0.416 nan 8.190 nan 0.000 0.477 230 K N 6.325 126.632 120.400 -0.154 0.000 2.326 230 K HA 0.281 4.609 4.320 0.012 0.000 0.275 230 K C -2.388 174.136 176.600 -0.127 0.000 1.018 230 K CA -1.328 54.888 56.287 -0.118 0.000 0.962 230 K CB 0.451 32.909 32.500 -0.070 0.000 0.953 230 K HN 0.415 nan 8.250 nan 0.000 0.475 231 P HA -0.018 nan 4.420 nan 0.000 0.271 231 P C 0.454 177.678 177.300 -0.127 0.000 1.218 231 P CA -0.103 62.904 63.100 -0.156 0.000 0.780 231 P CB 0.585 32.181 31.700 -0.174 0.000 0.901 232 M N 2.801 122.306 119.600 -0.158 0.000 2.086 232 M HA -0.109 4.378 4.480 0.012 0.000 0.261 232 M C -0.188 176.150 176.300 0.063 0.000 1.067 232 M CA 1.957 57.227 55.300 -0.051 0.000 1.116 232 M CB -0.041 32.537 32.600 -0.036 0.000 1.348 232 M HN 0.436 nan 8.290 nan 0.000 0.407 233 Y N -2.654 117.610 120.300 -0.061 0.000 2.625 233 Y HA 0.655 5.211 4.550 0.010 0.000 0.338 233 Y C -0.224 175.649 175.900 -0.045 0.000 1.123 233 Y CA -1.037 57.035 58.100 -0.047 0.000 1.046 233 Y CB 0.274 38.708 38.460 -0.045 0.000 1.299 233 Y HN 0.361 nan 8.280 nan 0.000 0.464 234 G N 0.000 108.880 108.800 0.134 0.000 5.446 234 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 234 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 234 G CA 0.000 45.131 45.100 0.052 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925