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 5ukd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKSKPNVVF VLGGPGSGKG TQCANIVRDF GWVHLSAGDL LRQEQQSGSK DATA SEQUENCE DGEMIATMIK NGEIVPSIVT VKLLKNAIDA NQGKNFLVDG FPRNEENNNS DATA SEQUENCE WEENMKDFVD TKFVLFFDCP EEVMTQRLLK RGESSGRSDD NIESIKKRFN DATA SEQUENCE TFNVQTKLVI DHYNKFDKVK IIPANRDVNE VYNDVENLFK SMGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 E N 3.251 123.451 120.200 -0.001 0.000 2.415 2 E HA 0.114 4.464 4.350 -0.000 0.000 0.262 2 E C -0.501 176.096 176.600 -0.005 0.000 1.038 2 E CA 0.378 56.775 56.400 -0.004 0.000 0.921 2 E CB 0.756 30.456 29.700 -0.001 0.000 0.950 2 E HN 0.287 nan 8.360 nan 0.000 0.438 3 K N 1.284 121.676 120.400 -0.013 0.000 2.368 3 K HA 0.141 4.460 4.320 -0.000 0.000 0.282 3 K C -0.114 176.479 176.600 -0.011 0.000 1.035 3 K CA -0.154 56.124 56.287 -0.015 0.000 0.973 3 K CB 0.584 33.068 32.500 -0.026 0.000 0.957 3 K HN 0.221 nan 8.250 nan 0.000 0.474 4 S N 2.810 118.506 115.700 -0.006 0.000 2.572 4 S HA 0.022 4.491 4.470 -0.000 0.000 0.279 4 S C 0.097 174.696 174.600 -0.002 0.000 1.341 4 S CA -0.799 57.402 58.200 0.002 0.000 1.043 4 S CB 0.281 63.485 63.200 0.006 0.000 0.887 4 S HN 0.543 nan 8.310 nan 0.000 0.516 5 K N 1.835 122.242 120.400 0.012 0.000 2.295 5 K HA 0.281 4.601 4.320 -0.000 0.000 0.270 5 K C -2.849 173.763 176.600 0.019 0.000 1.011 5 K CA -1.519 54.781 56.287 0.022 0.000 0.953 5 K CB -0.498 32.032 32.500 0.049 0.000 0.956 5 K HN 0.229 nan 8.250 nan 0.000 0.477 6 P HA 0.007 nan 4.420 nan 0.000 0.268 6 P C -1.026 176.267 177.300 -0.012 0.000 1.205 6 P CA -0.060 63.055 63.100 0.024 0.000 0.771 6 P CB 0.276 32.136 31.700 0.266 0.000 0.858 7 N N 0.517 119.115 118.700 -0.171 0.000 2.514 7 N HA 0.324 5.064 4.740 -0.000 0.000 0.277 7 N C -0.693 174.702 175.510 -0.191 0.000 1.126 7 N CA -0.543 52.407 53.050 -0.166 0.000 0.978 7 N CB 0.717 39.059 38.487 -0.242 0.000 1.106 7 N HN 0.131 nan 8.380 nan 0.000 0.461 8 V N 2.474 122.366 119.914 -0.036 0.000 2.540 8 V HA 0.399 4.519 4.120 -0.000 0.000 0.302 8 V C -0.454 175.527 176.094 -0.188 0.000 1.035 8 V CA -0.741 61.549 62.300 -0.018 0.000 0.873 8 V CB 1.949 33.782 31.823 0.018 0.000 0.992 8 V HN 0.305 nan 8.190 nan 0.000 0.428 9 V N 5.085 124.932 119.914 -0.112 0.000 2.407 9 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 9 V C -0.583 175.386 176.094 -0.209 0.000 1.018 9 V CA -0.572 61.508 62.300 -0.366 0.000 0.842 9 V CB 1.428 32.973 31.823 -0.463 0.000 0.996 9 V HN 0.643 nan 8.190 nan 0.000 0.426 10 F N 4.138 123.992 119.950 -0.161 0.000 2.495 10 F HA 0.371 4.898 4.527 -0.000 0.000 0.365 10 F C 0.449 176.217 175.800 -0.053 0.000 1.090 10 F CA -0.407 57.516 58.000 -0.127 0.000 1.235 10 F CB 0.936 39.786 39.000 -0.250 0.000 1.119 10 F HN 0.152 nan 8.300 nan 0.000 0.562 11 V N 5.955 126.014 119.914 0.241 0.000 2.350 11 V HA 0.471 4.591 4.120 -0.000 0.000 0.285 11 V C -0.037 176.184 176.094 0.212 0.000 1.014 11 V CA -0.600 61.812 62.300 0.187 0.000 0.831 11 V CB 1.123 33.075 31.823 0.214 0.000 1.000 11 V HN 0.584 nan 8.190 nan 0.000 0.433 12 L N 3.464 124.819 121.223 0.220 0.000 2.257 12 L HA 1.085 5.425 4.340 -0.000 0.000 0.257 12 L C 0.418 177.512 176.870 0.373 0.000 1.033 12 L CA -0.641 54.388 54.840 0.315 0.000 0.835 12 L CB 2.471 44.733 42.059 0.338 0.000 1.398 12 L HN 0.816 nan 8.230 nan 0.000 0.429 13 G N -0.727 108.348 108.800 0.459 0.000 2.337 13 G HA2 0.356 4.316 3.960 -0.000 0.000 0.310 13 G HA3 0.356 4.316 3.960 -0.000 0.000 0.310 13 G C -0.749 173.988 174.900 -0.272 0.000 1.534 13 G CA -0.419 44.781 45.100 0.168 0.000 0.982 13 G HN 0.868 nan 8.290 nan 0.000 0.672 14 G N 0.122 108.500 108.800 -0.703 0.000 2.716 14 G HA2 0.572 4.532 3.960 -0.000 0.000 0.251 14 G HA3 0.572 4.532 3.960 -0.000 0.000 0.251 14 G C -1.987 172.697 174.900 -0.359 0.000 1.224 14 G CA -0.547 43.916 45.100 -1.061 0.000 0.891 14 G HN 0.588 nan 8.290 nan 0.000 0.561 15 P HA 0.147 nan 4.420 nan 0.000 0.266 15 P C 0.742 178.042 177.300 -0.000 0.000 1.215 15 P CA 1.244 64.311 63.100 -0.056 0.000 0.763 15 P CB 0.740 32.390 31.700 -0.083 0.000 0.806 16 G N 3.295 112.081 108.800 -0.025 0.000 2.141 16 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.242 16 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.242 16 G C 0.963 175.836 174.900 -0.044 0.000 0.982 16 G CA 0.406 45.494 45.100 -0.021 0.000 0.662 16 G HN 0.599 nan 8.290 nan 0.000 0.527 17 S N -0.664 114.997 115.700 -0.065 0.000 2.522 17 S HA 0.401 4.871 4.470 -0.000 0.000 0.227 17 S C 2.019 176.514 174.600 -0.175 0.000 0.986 17 S CA 1.351 59.493 58.200 -0.095 0.000 0.929 17 S CB 0.244 63.391 63.200 -0.088 0.000 0.769 17 S HN 2.353 nan 8.310 nan 0.000 0.529 18 G N 1.086 109.783 108.800 -0.173 0.000 2.141 18 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.164 18 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.164 18 G C 0.571 175.273 174.900 -0.330 0.000 1.009 18 G CA 0.123 45.056 45.100 -0.278 0.000 0.677 18 G HN 0.459 nan 8.290 nan 0.000 0.508 19 K N 0.054 120.389 120.400 -0.108 0.000 2.002 19 K HA 0.016 4.336 4.320 -0.000 0.000 0.209 19 K C 2.755 179.347 176.600 -0.014 0.000 1.048 19 K CA 1.407 57.731 56.287 0.060 0.000 0.930 19 K CB -0.297 32.313 32.500 0.183 0.000 0.714 19 K HN 0.364 nan 8.250 nan 0.000 0.438 20 G N 0.706 109.506 108.800 0.001 0.000 2.422 20 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 20 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 20 G C 1.496 176.328 174.900 -0.115 0.000 1.146 20 G CA 1.255 46.357 45.100 0.004 0.000 0.769 20 G HN 0.214 nan 8.290 nan 0.000 0.547 21 T N 0.856 115.333 114.554 -0.127 0.000 2.708 21 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 21 T C 2.499 177.070 174.700 -0.215 0.000 1.037 21 T CA 1.389 63.393 62.100 -0.160 0.000 1.146 21 T CB -0.138 68.632 68.868 -0.164 0.000 0.865 21 T HN 0.154 nan 8.240 nan 0.000 0.435 22 Q N 0.194 119.846 119.800 -0.246 0.000 2.172 22 Q HA 0.027 4.367 4.340 -0.000 0.000 0.200 22 Q C 2.721 178.615 176.000 -0.176 0.000 0.964 22 Q CA 0.712 56.397 55.803 -0.197 0.000 0.855 22 Q CB -1.008 27.593 28.738 -0.228 0.000 0.918 22 Q HN 0.532 nan 8.270 nan 0.000 0.444 23 C N 0.705 119.858 119.300 -0.245 0.000 2.425 23 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 23 C C 2.814 177.587 174.990 -0.361 0.000 1.280 23 C CA 0.740 59.520 59.018 -0.397 0.000 1.744 23 C CB -1.121 26.088 27.740 -0.886 0.000 1.989 23 C HN 0.582 nan 8.230 nan 0.000 0.491 24 A N 1.200 123.836 122.820 -0.308 0.000 1.933 24 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 24 A C 1.903 179.378 177.584 -0.181 0.000 1.175 24 A CA 1.837 53.773 52.037 -0.168 0.000 0.628 24 A CB -0.514 18.414 19.000 -0.119 0.000 0.814 24 A HN 0.664 nan 8.150 nan 0.000 0.444 25 N N 0.222 118.745 118.700 -0.294 0.000 2.142 25 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 25 N C 1.637 177.018 175.510 -0.214 0.000 1.023 25 N CA 1.497 54.266 53.050 -0.470 0.000 0.852 25 N CB -0.438 37.381 38.487 -1.113 0.000 0.998 25 N HN 0.579 nan 8.380 nan 0.000 0.424 26 I N 0.440 120.952 120.570 -0.098 0.000 2.252 26 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 26 I C 2.089 178.273 176.117 0.111 0.000 1.102 26 I CA 0.631 61.935 61.300 0.007 0.000 1.385 26 I CB -0.294 37.431 38.000 -0.458 0.000 1.064 26 I HN -0.111 nan 8.210 nan 0.000 0.414 27 V N 1.046 120.983 119.914 0.039 0.000 2.282 27 V HA -0.342 3.777 4.120 -0.000 0.000 0.249 27 V C 2.679 178.830 176.094 0.094 0.000 1.057 27 V CA 2.209 64.575 62.300 0.111 0.000 1.032 27 V CB -0.817 31.058 31.823 0.086 0.000 0.645 27 V HN 0.442 nan 8.190 nan 0.000 0.447 28 R N -0.095 120.419 120.500 0.024 0.000 2.073 28 R HA -0.173 4.166 4.340 -0.000 0.000 0.234 28 R C 1.806 178.103 176.300 -0.005 0.000 1.134 28 R CA 2.108 58.204 56.100 -0.007 0.000 0.952 28 R CB -0.231 30.028 30.300 -0.068 0.000 0.850 28 R HN 0.511 nan 8.270 nan 0.000 0.433 29 D N -1.365 119.035 120.400 -0.000 0.000 2.354 29 D HA 0.000 4.640 4.640 -0.000 0.000 0.209 29 D C 0.692 176.754 176.300 -0.397 0.000 1.015 29 D CA 0.737 54.630 54.000 -0.178 0.000 0.867 29 D CB 0.326 41.013 40.800 -0.189 0.000 0.933 29 D HN 0.250 nan 8.370 nan 0.000 0.520 30 F N -0.796 119.207 119.950 0.089 0.000 2.834 30 F HA 0.272 4.799 4.527 -0.000 0.000 0.332 30 F C 1.672 177.641 175.800 0.282 0.000 1.056 30 F CA 0.059 58.166 58.000 0.177 0.000 1.178 30 F CB 0.790 39.845 39.000 0.092 0.000 1.037 30 F HN -0.046 nan 8.300 nan 0.000 0.580 31 G N 0.159 109.164 108.800 0.342 0.000 2.160 31 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.251 31 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.251 31 G C -0.087 174.978 174.900 0.274 0.000 1.008 31 G CA -0.276 44.970 45.100 0.243 0.000 0.724 31 G HN 0.157 nan 8.290 nan 0.000 0.514 32 W N -0.960 120.360 121.300 0.033 0.000 2.129 32 W HA 0.556 5.216 4.660 0.000 0.000 0.349 32 W C 0.624 177.092 176.519 -0.085 0.000 1.279 32 W CA -0.673 56.629 57.345 -0.072 0.000 1.306 32 W CB 0.594 30.027 29.460 -0.045 0.000 1.140 32 W HN 0.124 nan 8.180 nan 0.000 0.613 33 V N 2.168 122.057 119.914 -0.041 0.000 2.394 33 V HA 0.093 4.213 4.120 -0.000 0.000 0.282 33 V C 0.061 176.307 176.094 0.254 0.000 1.031 33 V CA -0.926 61.390 62.300 0.028 0.000 0.881 33 V CB 0.631 32.367 31.823 -0.144 0.000 0.982 33 V HN 0.458 nan 8.190 nan 0.000 0.451 34 H N 6.398 125.560 119.070 0.154 0.000 2.652 34 H HA 0.461 5.017 4.556 0.000 0.000 0.298 34 H C -1.122 174.307 175.328 0.169 0.000 1.076 34 H CA -0.808 55.339 56.048 0.165 0.000 1.360 34 H CB 0.815 30.642 29.762 0.108 0.000 1.421 34 H HN 0.522 nan 8.280 nan 0.000 0.464 35 L N 5.412 126.679 121.223 0.074 0.000 2.313 35 L HA 0.125 4.465 4.340 -0.000 0.000 0.273 35 L C 0.398 177.203 176.870 -0.108 0.000 1.028 35 L CA -0.521 54.290 54.840 -0.048 0.000 0.871 35 L CB 1.410 43.527 42.059 0.095 0.000 1.242 35 L HN 0.498 nan 8.230 nan 0.000 0.434 36 S N 1.929 117.447 115.700 -0.303 0.000 2.405 36 S HA 0.334 4.804 4.470 -0.000 0.000 0.291 36 S C 1.319 175.908 174.600 -0.018 0.000 1.137 36 S CA -0.049 58.097 58.200 -0.090 0.000 1.061 36 S CB 1.223 64.367 63.200 -0.094 0.000 1.001 36 S HN 0.697 nan 8.310 nan 0.000 0.507 37 A N 5.387 128.233 122.820 0.042 0.000 1.917 37 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 37 A C 2.168 179.781 177.584 0.048 0.000 1.182 37 A CA 2.044 54.107 52.037 0.044 0.000 0.633 37 A CB -1.516 17.554 19.000 0.116 0.000 0.819 37 A HN 1.002 nan 8.150 nan 0.000 0.448 38 G N -0.661 108.176 108.800 0.061 0.000 2.418 38 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 38 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 38 G C 1.197 176.112 174.900 0.025 0.000 1.158 38 G CA 1.318 46.447 45.100 0.048 0.000 0.771 38 G HN 0.511 nan 8.290 nan 0.000 0.545 39 D N 0.196 120.603 120.400 0.012 0.000 2.104 39 D HA -0.078 4.562 4.640 -0.000 0.000 0.194 39 D C 2.619 178.915 176.300 -0.007 0.000 0.994 39 D CA 0.660 54.657 54.000 -0.005 0.000 0.830 39 D CB -0.162 40.618 40.800 -0.033 0.000 0.959 39 D HN 0.274 nan 8.370 nan 0.000 0.452 40 L N -0.068 121.148 121.223 -0.011 0.000 2.046 40 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 40 L C 2.399 179.270 176.870 0.002 0.000 1.077 40 L CA 0.668 55.502 54.840 -0.009 0.000 0.747 40 L CB -0.360 41.689 42.059 -0.016 0.000 0.896 40 L HN 0.156 nan 8.230 nan 0.000 0.432 41 L N -0.750 120.480 121.223 0.012 0.000 2.046 41 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 41 L C 2.835 179.713 176.870 0.013 0.000 1.077 41 L CA 1.203 56.054 54.840 0.018 0.000 0.747 41 L CB -0.425 41.653 42.059 0.031 0.000 0.896 41 L HN 0.194 nan 8.230 nan 0.000 0.432 42 R N -0.438 120.069 120.500 0.011 0.000 2.120 42 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 42 R C 2.277 178.580 176.300 0.005 0.000 1.123 42 R CA 1.197 57.302 56.100 0.008 0.000 0.975 42 R CB -0.238 30.066 30.300 0.007 0.000 0.866 42 R HN 0.503 nan 8.270 nan 0.000 0.446 43 Q N 0.192 119.994 119.800 0.003 0.000 2.046 43 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 43 Q C 1.986 177.987 176.000 0.003 0.000 0.975 43 Q CA 1.529 57.333 55.803 0.001 0.000 0.836 43 Q CB -0.014 28.724 28.738 -0.001 0.000 0.896 43 Q HN 0.197 nan 8.270 nan 0.000 0.428 44 E N 1.222 121.424 120.200 0.004 0.000 2.110 44 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 44 E C 1.849 178.452 176.600 0.006 0.000 0.988 44 E CA 1.902 58.305 56.400 0.005 0.000 0.804 44 E CB 0.022 29.726 29.700 0.007 0.000 0.745 44 E HN 0.487 nan 8.360 nan 0.000 0.458 45 Q N -0.277 119.527 119.800 0.007 0.000 2.187 45 Q HA -0.086 4.254 4.340 -0.000 0.000 0.199 45 Q C 2.181 178.184 176.000 0.005 0.000 0.957 45 Q CA 0.972 56.778 55.803 0.006 0.000 0.857 45 Q CB -0.332 28.410 28.738 0.008 0.000 0.929 45 Q HN 0.297 nan 8.270 nan 0.000 0.453 46 Q N 1.122 120.925 119.800 0.004 0.000 1.867 46 Q HA -0.155 4.185 4.340 -0.000 0.000 0.243 46 Q C 0.173 176.174 176.000 0.002 0.000 1.036 46 Q CA 1.709 57.514 55.803 0.003 0.000 0.889 46 Q CB -0.308 28.431 28.738 0.002 0.000 0.983 46 Q HN 0.353 nan 8.270 nan 0.000 0.418 47 S N -0.398 115.303 115.700 0.002 0.000 2.448 47 S HA 0.337 4.806 4.470 -0.000 0.000 0.279 47 S C -0.293 174.309 174.600 0.002 0.000 1.195 47 S CA -0.231 57.970 58.200 0.002 0.000 1.051 47 S CB 0.855 64.056 63.200 0.002 0.000 0.948 47 S HN 0.457 nan 8.310 nan 0.000 0.493 48 G N 4.222 113.023 108.800 0.003 0.000 2.690 48 G HA2 0.253 4.213 3.960 -0.000 0.000 0.294 48 G HA3 0.253 4.213 3.960 -0.000 0.000 0.294 48 G C 0.467 175.369 174.900 0.003 0.000 0.793 48 G CA -0.515 44.587 45.100 0.003 0.000 1.818 48 G HN 0.749 nan 8.290 nan 0.000 0.515 49 S N 2.199 117.901 115.700 0.004 0.000 2.589 49 S HA 0.194 4.664 4.470 -0.000 0.000 0.265 49 S C 1.541 176.144 174.600 0.005 0.000 1.342 49 S CA -0.410 57.793 58.200 0.004 0.000 1.005 49 S CB 1.698 64.901 63.200 0.005 0.000 0.909 49 S HN 0.557 nan 8.310 nan 0.000 0.555 50 K N 0.867 121.270 120.400 0.005 0.000 2.008 50 K HA -0.262 4.058 4.320 -0.000 0.000 0.231 50 K C 1.232 177.837 176.600 0.007 0.000 1.031 50 K CA 2.537 58.827 56.287 0.006 0.000 0.995 50 K CB -0.747 31.756 32.500 0.006 0.000 0.747 50 K HN 0.704 nan 8.250 nan 0.000 0.447 51 D N -0.554 119.851 120.400 0.009 0.000 2.392 51 D HA -0.043 4.597 4.640 -0.000 0.000 0.228 51 D C 1.629 177.935 176.300 0.011 0.000 1.003 51 D CA 0.697 54.703 54.000 0.011 0.000 0.917 51 D CB -0.144 40.664 40.800 0.014 0.000 0.890 51 D HN 0.474 nan 8.370 nan 0.000 0.532 52 G N 1.014 109.819 108.800 0.009 0.000 2.404 52 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 52 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 52 G C 1.584 176.489 174.900 0.008 0.000 1.174 52 G CA 0.276 45.381 45.100 0.008 0.000 0.780 52 G HN 0.107 nan 8.290 nan 0.000 0.537 53 E N -0.213 119.992 120.200 0.007 0.000 2.371 53 E HA 0.083 4.433 4.350 -0.000 0.000 0.194 53 E C 2.229 178.834 176.600 0.008 0.000 1.012 53 E CA 0.021 56.425 56.400 0.007 0.000 0.860 53 E CB -0.124 29.579 29.700 0.005 0.000 0.811 53 E HN 0.528 nan 8.360 nan 0.000 0.502 54 M N -0.017 119.589 119.600 0.010 0.000 2.099 54 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 54 M C 1.964 178.273 176.300 0.014 0.000 1.067 54 M CA 1.382 56.690 55.300 0.012 0.000 1.124 54 M CB -0.070 32.538 32.600 0.014 0.000 1.353 54 M HN 0.021 nan 8.290 nan 0.000 0.410 55 I N 0.799 121.378 120.570 0.015 0.000 2.208 55 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 55 I C 2.701 178.826 176.117 0.013 0.000 1.097 55 I CA 1.303 62.613 61.300 0.017 0.000 1.363 55 I CB -0.687 37.324 38.000 0.018 0.000 1.051 55 I HN 0.418 nan 8.210 nan 0.000 0.413 56 A N 0.144 122.970 122.820 0.010 0.000 1.883 56 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 56 A C 2.405 179.993 177.584 0.006 0.000 1.186 56 A CA 2.662 54.703 52.037 0.007 0.000 0.624 56 A CB -1.156 17.847 19.000 0.005 0.000 0.822 56 A HN 0.386 nan 8.150 nan 0.000 0.444 57 T N -0.221 114.337 114.554 0.007 0.000 2.777 57 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 57 T C 1.966 176.670 174.700 0.007 0.000 1.040 57 T CA 1.707 63.810 62.100 0.006 0.000 1.141 57 T CB -0.274 68.598 68.868 0.007 0.000 0.868 57 T HN 0.435 nan 8.240 nan 0.000 0.444 58 M N 0.179 119.786 119.600 0.011 0.000 2.132 58 M HA 0.051 4.531 4.480 -0.000 0.000 0.263 58 M C 2.197 178.505 176.300 0.013 0.000 1.065 58 M CA 1.448 56.756 55.300 0.014 0.000 1.122 58 M CB -0.458 32.154 32.600 0.020 0.000 1.365 58 M HN 0.207 nan 8.290 nan 0.000 0.411 59 I N 0.184 120.762 120.570 0.012 0.000 2.179 59 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 59 I C 2.477 178.593 176.117 -0.002 0.000 1.088 59 I CA 1.284 62.589 61.300 0.008 0.000 1.357 59 I CB -0.393 37.612 38.000 0.009 0.000 1.051 59 I HN 0.243 nan 8.210 nan 0.000 0.409 60 K N 1.075 121.473 120.400 -0.003 0.000 2.152 60 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 60 K C 1.609 178.202 176.600 -0.012 0.000 1.048 60 K CA 1.454 57.736 56.287 -0.009 0.000 0.933 60 K CB -0.046 32.450 32.500 -0.006 0.000 0.721 60 K HN 0.275 nan 8.250 nan 0.000 0.447 61 N N -0.621 118.075 118.700 -0.005 0.000 2.280 61 N HA 0.043 4.783 4.740 -0.000 0.000 0.192 61 N C 0.169 175.678 175.510 -0.003 0.000 1.109 61 N CA 0.830 53.877 53.050 -0.004 0.000 0.855 61 N CB 0.926 39.415 38.487 0.003 0.000 0.974 61 N HN 0.424 nan 8.380 nan 0.000 0.482 62 G N 1.663 110.461 108.800 -0.004 0.000 2.160 62 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.251 62 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.251 62 G C -0.198 174.716 174.900 0.023 0.000 1.008 62 G CA 0.186 45.288 45.100 0.003 0.000 0.724 62 G HN 0.404 nan 8.290 nan 0.000 0.514 63 E N -0.372 119.842 120.200 0.022 0.000 2.283 63 E HA 0.482 4.832 4.350 -0.000 0.000 0.271 63 E C 0.552 177.173 176.600 0.034 0.000 1.031 63 E CA -1.015 55.401 56.400 0.027 0.000 0.868 63 E CB 1.052 30.765 29.700 0.021 0.000 1.094 63 E HN 0.128 nan 8.360 nan 0.000 0.401 64 I N 2.761 123.353 120.570 0.036 0.000 2.396 64 I HA 0.055 4.225 4.170 -0.000 0.000 0.289 64 I C 0.327 176.469 176.117 0.043 0.000 1.056 64 I CA -0.289 61.037 61.300 0.042 0.000 1.365 64 I CB 0.297 38.316 38.000 0.032 0.000 1.407 64 I HN 0.265 nan 8.210 nan 0.000 0.509 65 V N 9.336 129.282 119.914 0.053 0.000 2.901 65 V HA 0.016 4.136 4.120 -0.000 0.000 0.307 65 V C -1.747 174.383 176.094 0.060 0.000 1.084 65 V CA -0.898 61.433 62.300 0.052 0.000 1.184 65 V CB -0.234 31.624 31.823 0.057 0.000 0.941 65 V HN 0.638 nan 8.190 nan 0.000 0.493 66 P HA -0.008 nan 4.420 nan 0.000 0.261 66 P C 0.699 178.045 177.300 0.077 0.000 1.165 66 P CA 0.583 63.714 63.100 0.053 0.000 0.759 66 P CB 0.360 32.084 31.700 0.040 0.000 0.772 67 S N 2.780 118.536 115.700 0.094 0.000 2.419 67 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 67 S C 1.735 176.408 174.600 0.122 0.000 1.016 67 S CA 1.220 59.508 58.200 0.147 0.000 0.974 67 S CB -0.915 62.381 63.200 0.161 0.000 0.786 67 S HN 0.568 nan 8.310 nan 0.000 0.492 68 I N 0.228 120.845 120.570 0.079 0.000 2.248 68 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 68 I C 1.998 178.144 176.117 0.049 0.000 1.107 68 I CA 1.025 62.359 61.300 0.056 0.000 1.373 68 I CB -0.989 37.033 38.000 0.037 0.000 1.055 68 I HN 0.062 nan 8.210 nan 0.000 0.418 69 V N 1.298 121.243 119.914 0.052 0.000 2.255 69 V HA -0.221 3.899 4.120 -0.000 0.000 0.243 69 V C 2.690 178.808 176.094 0.041 0.000 1.038 69 V CA 2.685 65.009 62.300 0.040 0.000 1.008 69 V CB -1.247 30.600 31.823 0.039 0.000 0.645 69 V HN 0.499 nan 8.190 nan 0.000 0.449 70 T N 0.288 114.882 114.554 0.067 0.000 2.684 70 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 70 T C 1.938 176.634 174.700 -0.007 0.000 1.036 70 T CA 1.729 63.862 62.100 0.056 0.000 1.148 70 T CB -0.371 68.587 68.868 0.151 0.000 0.863 70 T HN 0.241 nan 8.240 nan 0.000 0.436 71 V N 1.725 121.666 119.914 0.044 0.000 2.515 71 V HA -0.138 3.982 4.120 -0.000 0.000 0.250 71 V C 2.525 178.612 176.094 -0.013 0.000 1.058 71 V CA 1.457 63.766 62.300 0.015 0.000 1.064 71 V CB -0.580 31.327 31.823 0.140 0.000 0.675 71 V HN 0.466 nan 8.190 nan 0.000 0.461 72 K N 0.171 120.572 120.400 0.001 0.000 2.057 72 K HA -0.149 4.170 4.320 -0.000 0.000 0.207 72 K C 2.135 178.720 176.600 -0.026 0.000 1.049 72 K CA 1.525 57.805 56.287 -0.012 0.000 0.931 72 K CB -0.179 32.321 32.500 -0.000 0.000 0.714 72 K HN 0.408 nan 8.250 nan 0.000 0.440 73 L N 0.973 122.182 121.223 -0.024 0.000 2.046 73 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 73 L C 2.501 179.342 176.870 -0.049 0.000 1.077 73 L CA 0.980 55.802 54.840 -0.030 0.000 0.747 73 L CB -0.416 41.630 42.059 -0.021 0.000 0.896 73 L HN 0.228 nan 8.230 nan 0.000 0.432 74 L N -0.111 121.071 121.223 -0.069 0.000 2.046 74 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 74 L C 2.751 179.565 176.870 -0.094 0.000 1.077 74 L CA 1.421 56.216 54.840 -0.075 0.000 0.747 74 L CB -0.451 41.564 42.059 -0.073 0.000 0.896 74 L HN 0.264 nan 8.230 nan 0.000 0.432 75 K N -0.006 120.340 120.400 -0.091 0.000 2.097 75 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 75 K C 1.918 178.457 176.600 -0.102 0.000 1.050 75 K CA 1.285 57.502 56.287 -0.117 0.000 0.938 75 K CB 0.071 32.517 32.500 -0.090 0.000 0.718 75 K HN 0.260 nan 8.250 nan 0.000 0.442 76 N N 1.073 119.732 118.700 -0.069 0.000 2.084 76 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 76 N C 1.710 177.186 175.510 -0.057 0.000 1.030 76 N CA 1.527 54.545 53.050 -0.053 0.000 0.849 76 N CB -0.541 37.926 38.487 -0.033 0.000 1.012 76 N HN 0.286 nan 8.380 nan 0.000 0.423 77 A N 1.153 123.935 122.820 -0.062 0.000 1.908 77 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 77 A C 2.362 179.900 177.584 -0.077 0.000 1.181 77 A CA 1.014 53.027 52.037 -0.039 0.000 0.627 77 A CB -0.701 18.285 19.000 -0.025 0.000 0.818 77 A HN 0.234 nan 8.150 nan 0.000 0.445 78 I N -0.262 120.151 120.570 -0.261 0.000 2.252 78 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 78 I C 1.630 177.633 176.117 -0.191 0.000 1.102 78 I CA 1.418 62.381 61.300 -0.561 0.000 1.385 78 I CB -0.400 37.164 38.000 -0.726 0.000 1.064 78 I HN 0.235 nan 8.210 nan 0.000 0.414 79 D N 1.018 121.337 120.400 -0.134 0.000 2.264 79 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 79 D C 2.026 178.308 176.300 -0.029 0.000 0.966 79 D CA 1.137 55.087 54.000 -0.083 0.000 0.864 79 D CB 0.002 40.749 40.800 -0.089 0.000 0.933 79 D HN 0.331 nan 8.370 nan 0.000 0.499 80 A N 0.060 122.878 122.820 -0.004 0.000 2.208 80 A HA -0.010 4.310 4.320 -0.000 0.000 0.209 80 A C 0.993 178.613 177.584 0.061 0.000 1.161 80 A CA 0.338 52.388 52.037 0.021 0.000 0.782 80 A CB 0.096 19.108 19.000 0.021 0.000 0.816 80 A HN 0.038 nan 8.150 nan 0.000 0.477 81 N N 0.721 119.497 118.700 0.127 0.000 2.696 81 N HA 0.218 4.958 4.740 -0.000 0.000 0.308 81 N C 0.051 175.667 175.510 0.177 0.000 1.915 81 N CA 0.301 53.458 53.050 0.178 0.000 0.906 81 N CB 0.754 39.437 38.487 0.326 0.000 1.284 81 N HN 0.578 nan 8.380 nan 0.000 0.488 82 Q N -0.332 119.515 119.800 0.077 0.000 2.349 82 Q HA 0.374 4.714 4.340 -0.000 0.000 0.287 82 Q C 1.324 177.325 176.000 0.002 0.000 1.044 82 Q CA 0.692 56.517 55.803 0.037 0.000 0.918 82 Q CB -0.186 nan 28.738 nan 0.000 1.242 82 Q HN 0.657 nan 8.270 nan 0.000 0.405 83 G N 0.398 109.188 108.800 -0.016 0.000 2.159 83 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.256 83 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.256 83 G C 0.264 175.082 174.900 -0.137 0.000 0.977 83 G CA 0.467 45.531 45.100 -0.060 0.000 0.652 83 G HN 0.705 nan 8.290 nan 0.000 0.531 84 K N 0.203 120.477 120.400 -0.211 0.000 2.185 84 K HA 0.518 4.838 4.320 -0.000 0.000 0.240 84 K C -0.030 176.116 176.600 -0.757 0.000 0.983 84 K CA -0.886 55.108 56.287 -0.488 0.000 0.873 84 K CB 0.944 33.078 32.500 -0.611 0.000 1.118 84 K HN 0.151 nan 8.250 nan 0.000 0.441 85 N N 0.638 118.713 118.700 -1.042 0.000 2.472 85 N HA 0.484 5.224 4.740 -0.000 0.000 0.289 85 N C -0.884 173.844 175.510 -1.304 0.000 1.156 85 N CA -0.275 51.982 53.050 -1.322 0.000 0.940 85 N CB 0.768 37.886 38.487 -2.282 0.000 1.200 85 N HN 0.246 nan 8.380 nan 0.000 0.511 86 F N 0.390 120.073 119.950 -0.444 0.000 2.547 86 F HA 0.432 4.959 4.527 -0.000 0.000 0.316 86 F C -0.121 175.865 175.800 0.309 0.000 1.121 86 F CA -0.798 57.219 58.000 0.028 0.000 0.911 86 F CB 1.421 40.440 39.000 0.032 0.000 1.179 86 F HN 0.042 nan 8.300 nan 0.000 0.443 87 L N 4.402 125.951 121.223 0.544 0.000 2.268 87 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 87 L C -0.564 176.532 176.870 0.376 0.000 1.064 87 L CA -0.679 54.416 54.840 0.424 0.000 0.824 87 L CB 0.798 43.065 42.059 0.346 0.000 1.202 87 L HN 0.340 nan 8.230 nan 0.000 0.433 88 V N 2.586 122.671 119.914 0.285 0.000 2.320 88 V HA 0.116 4.236 4.120 -0.000 0.000 0.265 88 V C -0.014 176.265 176.094 0.308 0.000 1.048 88 V CA -0.348 62.111 62.300 0.265 0.000 0.865 88 V CB 1.100 33.045 31.823 0.204 0.000 1.043 88 V HN 0.608 nan 8.190 nan 0.000 0.474 89 D N 4.431 125.002 120.400 0.285 0.000 2.274 89 D HA 0.447 5.087 4.640 -0.000 0.000 0.239 89 D C 0.965 177.406 176.300 0.235 0.000 1.104 89 D CA 0.601 54.776 54.000 0.292 0.000 0.840 89 D CB 1.361 42.416 40.800 0.426 0.000 1.100 89 D HN 0.792 nan 8.370 nan 0.000 0.477 90 G N 3.225 112.155 108.800 0.217 0.000 2.149 90 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.235 90 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.235 90 G C -0.209 174.808 174.900 0.195 0.000 1.018 90 G CA 0.247 45.456 45.100 0.183 0.000 0.728 90 G HN 0.532 nan 8.290 nan 0.000 0.508 91 F N 0.848 120.768 119.950 -0.051 0.000 2.615 91 F HA 0.654 5.181 4.527 -0.000 0.000 0.312 91 F C -2.629 172.809 175.800 -0.604 0.000 1.119 91 F CA -2.138 55.733 58.000 -0.215 0.000 0.979 91 F CB 2.422 41.331 39.000 -0.152 0.000 1.266 91 F HN -0.050 nan 8.300 nan 0.000 0.444 92 P HA 0.351 nan 4.420 nan 0.000 0.284 92 P C -0.633 176.308 177.300 -0.598 0.000 1.253 92 P CA -0.270 61.978 63.100 -1.420 0.000 0.800 92 P CB 1.787 32.694 31.700 -1.321 0.000 0.961 93 R N 1.546 121.798 120.500 -0.413 0.000 2.334 93 R HA 0.129 4.469 4.340 -0.000 0.000 0.212 93 R C 0.418 176.639 176.300 -0.131 0.000 0.897 93 R CA 0.286 56.297 56.100 -0.148 0.000 1.056 93 R CB 0.109 30.397 30.300 -0.019 0.000 1.046 93 R HN 0.657 nan 8.270 nan 0.000 0.513 94 N N -1.921 116.664 118.700 -0.192 0.000 3.106 94 N HA -0.052 4.688 4.740 -0.000 0.000 0.253 94 N C 0.086 175.503 175.510 -0.155 0.000 1.506 94 N CA -0.771 52.197 53.050 -0.137 0.000 0.876 94 N CB 0.535 38.972 38.487 -0.083 0.000 1.452 94 N HN -0.219 nan 8.380 nan 0.000 0.542 95 E N -0.229 119.903 120.200 -0.114 0.000 2.077 95 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 95 E C 1.038 177.589 176.600 -0.082 0.000 0.989 95 E CA 1.285 57.619 56.400 -0.109 0.000 0.800 95 E CB 0.040 29.681 29.700 -0.099 0.000 0.746 95 E HN 0.665 nan 8.360 nan 0.000 0.452 96 E N 0.420 120.585 120.200 -0.059 0.000 2.051 96 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 96 E C 1.879 178.476 176.600 -0.006 0.000 0.991 96 E CA 1.258 57.646 56.400 -0.020 0.000 0.799 96 E CB -0.139 29.559 29.700 -0.003 0.000 0.748 96 E HN 0.349 nan 8.360 nan 0.000 0.449 97 N N 0.240 118.894 118.700 -0.077 0.000 2.037 97 N HA -0.237 4.503 4.740 -0.000 0.000 0.196 97 N C 1.894 177.319 175.510 -0.141 0.000 1.034 97 N CA 1.486 54.432 53.050 -0.173 0.000 0.861 97 N CB -0.232 37.884 38.487 -0.618 0.000 1.039 97 N HN 0.102 nan 8.380 nan 0.000 0.427 98 N N 0.999 119.575 118.700 -0.207 0.000 2.084 98 N HA -0.096 4.644 4.740 -0.000 0.000 0.190 98 N C 1.156 176.760 175.510 0.157 0.000 1.030 98 N CA 1.467 54.496 53.050 -0.035 0.000 0.849 98 N CB -0.152 38.316 38.487 -0.032 0.000 1.012 98 N HN 0.278 nan 8.380 nan 0.000 0.423 99 N N -1.036 117.711 118.700 0.078 0.000 2.120 99 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 99 N C 1.578 177.168 175.510 0.134 0.000 1.024 99 N CA 1.102 54.204 53.050 0.086 0.000 0.852 99 N CB -0.197 38.307 38.487 0.029 0.000 1.003 99 N HN 0.149 nan 8.380 nan 0.000 0.424 100 S N 0.360 116.161 115.700 0.168 0.000 2.383 100 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 100 S C 1.563 176.319 174.600 0.260 0.000 1.026 100 S CA 0.525 58.835 58.200 0.183 0.000 0.981 100 S CB -0.320 62.999 63.200 0.197 0.000 0.818 100 S HN 0.509 nan 8.310 nan 0.000 0.472 101 W N 1.880 123.322 121.300 0.237 0.000 2.354 101 W HA -0.162 4.498 4.660 0.000 0.000 0.315 101 W C 1.930 178.548 176.519 0.165 0.000 1.206 101 W CA 1.988 59.504 57.345 0.286 0.000 1.290 101 W CB -0.752 29.023 29.460 0.525 0.000 1.152 101 W HN 0.377 nan 8.180 nan 0.000 0.489 102 E N 0.439 120.840 120.200 0.335 0.000 2.097 102 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 102 E C 2.140 178.721 176.600 -0.032 0.000 1.000 102 E CA 2.014 58.505 56.400 0.150 0.000 0.804 102 E CB -0.509 29.296 29.700 0.173 0.000 0.740 102 E HN 0.177 nan 8.360 nan 0.000 0.454 103 E N -0.094 120.092 120.200 -0.023 0.000 2.107 103 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 103 E C 1.606 178.101 176.600 -0.175 0.000 0.982 103 E CA 0.712 57.066 56.400 -0.078 0.000 0.809 103 E CB -0.022 29.661 29.700 -0.029 0.000 0.756 103 E HN 0.317 nan 8.360 nan 0.000 0.459 104 N N -0.676 117.904 118.700 -0.200 0.000 2.290 104 N HA -0.025 4.715 4.740 -0.000 0.000 0.179 104 N C 1.590 176.781 175.510 -0.533 0.000 1.016 104 N CA 0.817 53.692 53.050 -0.291 0.000 0.871 104 N CB 0.198 38.565 38.487 -0.200 0.000 0.987 104 N HN 0.189 nan 8.380 nan 0.000 0.431 105 M N -0.001 119.231 119.600 -0.613 0.000 2.638 105 M HA 0.151 4.631 4.480 -0.000 0.000 0.256 105 M C 1.584 177.551 176.300 -0.555 0.000 1.282 105 M CA 0.263 55.108 55.300 -0.757 0.000 1.155 105 M CB -0.504 31.265 32.600 -1.384 0.000 1.345 105 M HN -0.198 nan 8.290 nan 0.000 0.523 106 K N 1.793 121.959 120.400 -0.391 0.000 2.286 106 K HA -0.159 4.161 4.320 -0.000 0.000 0.203 106 K C 1.012 177.532 176.600 -0.133 0.000 1.045 106 K CA 1.355 57.548 56.287 -0.156 0.000 0.935 106 K CB -0.352 32.113 32.500 -0.058 0.000 0.737 106 K HN 0.520 nan 8.250 nan 0.000 0.460 107 D N -1.308 118.924 120.400 -0.280 0.000 2.347 107 D HA -0.112 4.527 4.640 -0.000 0.000 0.215 107 D C 1.163 177.578 176.300 0.192 0.000 0.976 107 D CA 0.488 54.402 54.000 -0.143 0.000 0.884 107 D CB -0.076 40.538 40.800 -0.309 0.000 0.915 107 D HN 0.132 nan 8.370 nan 0.000 0.526 108 F N 0.801 120.693 119.950 -0.097 0.000 2.752 108 F HA 0.168 4.695 4.527 -0.000 0.000 0.310 108 F C 0.911 176.667 175.800 -0.074 0.000 1.097 108 F CA -0.781 57.159 58.000 -0.099 0.000 1.238 108 F CB 0.353 39.261 39.000 -0.154 0.000 1.061 108 F HN -0.206 nan 8.300 nan 0.000 0.591 109 V N -2.642 117.346 119.914 0.123 0.000 3.130 109 V HA 0.622 4.742 4.120 -0.000 0.000 0.310 109 V C -1.208 174.952 176.094 0.110 0.000 1.158 109 V CA -0.851 61.511 62.300 0.103 0.000 1.029 109 V CB 2.705 34.598 31.823 0.117 0.000 1.057 109 V HN -0.117 nan 8.190 nan 0.000 0.436 110 D N 2.538 123.001 120.400 0.105 0.000 2.473 110 D HA 0.352 4.992 4.640 -0.000 0.000 0.226 110 D C 0.016 176.381 176.300 0.108 0.000 1.089 110 D CA 0.105 54.170 54.000 0.109 0.000 0.883 110 D CB 1.231 42.091 40.800 0.099 0.000 1.029 110 D HN 1.052 nan 8.370 nan 0.000 0.517 111 T N 2.066 116.701 114.554 0.135 0.000 2.729 111 T HA 0.214 4.564 4.350 -0.000 0.000 0.296 111 T C 1.054 175.797 174.700 0.071 0.000 0.928 111 T CA -0.422 61.701 62.100 0.038 0.000 1.045 111 T CB 0.963 69.837 68.868 0.011 0.000 0.902 111 T HN 0.118 nan 8.240 nan 0.000 0.500 112 K N 3.416 123.820 120.400 0.007 0.000 2.078 112 K HA 0.254 4.574 4.320 -0.000 0.000 0.203 112 K C 0.408 177.191 176.600 0.305 0.000 1.043 112 K CA 0.925 57.313 56.287 0.168 0.000 0.960 112 K CB -0.122 32.502 32.500 0.207 0.000 0.761 112 K HN 0.818 nan 8.250 nan 0.000 0.448 113 F N -2.793 117.183 119.950 0.044 0.000 2.817 113 F HA 0.465 4.992 4.527 -0.000 0.000 0.317 113 F C -0.911 174.881 175.800 -0.012 0.000 1.168 113 F CA -1.611 56.417 58.000 0.046 0.000 0.911 113 F CB 0.771 39.791 39.000 0.033 0.000 1.337 113 F HN -0.381 nan 8.300 nan 0.000 0.464 114 V N 2.534 122.595 119.914 0.246 0.000 2.394 114 V HA 0.434 4.554 4.120 -0.000 0.000 0.282 114 V C -0.701 175.573 176.094 0.301 0.000 1.031 114 V CA -0.559 61.828 62.300 0.144 0.000 0.881 114 V CB 1.290 33.118 31.823 0.008 0.000 0.982 114 V HN 0.707 nan 8.190 nan 0.000 0.451 115 L N 6.833 128.182 121.223 0.210 0.000 2.261 115 L HA 0.533 4.873 4.340 -0.000 0.000 0.289 115 L C -0.896 175.927 176.870 -0.078 0.000 1.059 115 L CA 0.096 54.997 54.840 0.102 0.000 0.816 115 L CB 0.583 42.676 42.059 0.058 0.000 1.191 115 L HN 0.531 nan 8.230 nan 0.000 0.431 116 F N 6.077 125.893 119.950 -0.223 0.000 2.426 116 F HA 0.550 5.077 4.527 -0.000 0.000 0.348 116 F C -1.209 174.450 175.800 -0.236 0.000 1.124 116 F CA -0.977 56.932 58.000 -0.151 0.000 1.008 116 F CB 0.793 39.793 39.000 -0.001 0.000 1.139 116 F HN 0.308 nan 8.300 nan 0.000 0.452 117 F N 4.744 124.303 119.950 -0.651 0.000 2.371 117 F HA 0.238 4.765 4.527 -0.000 0.000 0.363 117 F C 0.255 175.489 175.800 -0.942 0.000 1.122 117 F CA -0.771 56.884 58.000 -0.575 0.000 1.129 117 F CB 0.390 39.224 39.000 -0.277 0.000 1.173 117 F HN 0.367 nan 8.300 nan 0.000 0.489 118 D N 2.877 122.959 120.400 -0.530 0.000 2.264 118 D HA 0.367 5.007 4.640 -0.000 0.000 0.250 118 D C -1.073 175.178 176.300 -0.082 0.000 1.113 118 D CA 0.115 53.933 54.000 -0.303 0.000 0.871 118 D CB 1.319 42.126 40.800 0.012 0.000 1.167 118 D HN 0.599 nan 8.370 nan 0.000 0.447 119 C N 4.811 124.089 119.300 -0.037 0.000 2.985 119 C HA 0.546 5.006 4.460 -0.000 0.000 0.332 119 C C -2.608 172.370 174.990 -0.020 0.000 1.164 119 C CA -1.440 57.560 59.018 -0.030 0.000 1.347 119 C CB 1.308 29.014 27.740 -0.057 0.000 1.764 119 C HN 0.526 nan 8.230 nan 0.000 0.489 120 P HA 0.222 nan 4.420 nan 0.000 0.271 120 P C 0.497 177.732 177.300 -0.109 0.000 1.216 120 P CA 0.333 63.403 63.100 -0.051 0.000 0.771 120 P CB 0.540 32.220 31.700 -0.033 0.000 0.864 121 E N 1.353 121.423 120.200 -0.216 0.000 2.097 121 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 121 E C 1.299 177.782 176.600 -0.195 0.000 1.000 121 E CA 1.500 57.624 56.400 -0.460 0.000 0.804 121 E CB 0.001 29.259 29.700 -0.737 0.000 0.740 121 E HN 0.542 nan 8.360 nan 0.000 0.454 122 E N 0.102 120.243 120.200 -0.098 0.000 2.085 122 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 122 E C 2.082 178.691 176.600 0.015 0.000 0.994 122 E CA 0.833 57.225 56.400 -0.013 0.000 0.801 122 E CB -0.099 29.593 29.700 -0.014 0.000 0.743 122 E HN 0.050 nan 8.360 nan 0.000 0.453 123 V N 0.520 120.431 119.914 -0.004 0.000 2.379 123 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 123 V C 2.141 178.251 176.094 0.027 0.000 1.044 123 V CA 1.643 63.946 62.300 0.004 0.000 1.036 123 V CB -0.418 31.398 31.823 -0.012 0.000 0.664 123 V HN 0.325 nan 8.190 nan 0.000 0.453 124 M N -0.393 119.234 119.600 0.044 0.000 2.108 124 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 124 M C 2.279 178.687 176.300 0.181 0.000 1.066 124 M CA 2.108 57.477 55.300 0.114 0.000 1.107 124 M CB -0.919 31.791 32.600 0.184 0.000 1.356 124 M HN 0.359 nan 8.290 nan 0.000 0.406 125 T N 0.118 114.824 114.554 0.252 0.000 2.746 125 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 125 T C 1.912 176.663 174.700 0.085 0.000 1.039 125 T CA 1.089 63.311 62.100 0.203 0.000 1.142 125 T CB -0.187 68.819 68.868 0.230 0.000 0.866 125 T HN 0.342 nan 8.240 nan 0.000 0.444 126 Q N 0.936 120.774 119.800 0.063 0.000 2.079 126 Q HA 0.027 4.367 4.340 -0.000 0.000 0.200 126 Q C 2.514 178.525 176.000 0.017 0.000 0.974 126 Q CA 1.268 57.090 55.803 0.032 0.000 0.840 126 Q CB -0.334 28.417 28.738 0.022 0.000 0.898 126 Q HN 0.534 nan 8.270 nan 0.000 0.430 127 R N 0.118 120.628 120.500 0.017 0.000 2.081 127 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 127 R C 2.479 178.776 176.300 -0.003 0.000 1.131 127 R CA 0.969 57.069 56.100 -0.000 0.000 0.960 127 R CB -0.345 29.950 30.300 -0.009 0.000 0.856 127 R HN 0.201 nan 8.270 nan 0.000 0.436 128 L N 0.435 121.660 121.223 0.004 0.000 2.109 128 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 128 L C 2.319 179.179 176.870 -0.016 0.000 1.086 128 L CA 0.940 55.772 54.840 -0.014 0.000 0.760 128 L CB -0.317 41.724 42.059 -0.031 0.000 0.910 128 L HN 0.180 nan 8.230 nan 0.000 0.437 129 L N -0.351 120.868 121.223 -0.006 0.000 2.093 129 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 129 L C 2.676 179.542 176.870 -0.007 0.000 1.085 129 L CA 1.245 56.081 54.840 -0.006 0.000 0.755 129 L CB -0.407 41.653 42.059 0.002 0.000 0.904 129 L HN 0.225 nan 8.230 nan 0.000 0.435 130 K N 0.160 120.557 120.400 -0.006 0.000 2.002 130 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 130 K C 2.335 178.928 176.600 -0.012 0.000 1.048 130 K CA 1.385 57.667 56.287 -0.008 0.000 0.930 130 K CB -0.064 32.430 32.500 -0.009 0.000 0.714 130 K HN 0.088 nan 8.250 nan 0.000 0.438 131 R N -0.124 120.367 120.500 -0.014 0.000 2.127 131 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 131 R C 2.134 178.425 176.300 -0.015 0.000 1.134 131 R CA 1.640 57.731 56.100 -0.016 0.000 0.975 131 R CB -0.429 29.860 30.300 -0.018 0.000 0.865 131 R HN 0.343 nan 8.270 nan 0.000 0.447 132 G N 0.204 108.994 108.800 -0.016 0.000 2.470 132 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 132 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 132 G C 0.930 175.823 174.900 -0.012 0.000 1.121 132 G CA 0.535 45.625 45.100 -0.016 0.000 0.766 132 G HN 0.454 nan 8.290 nan 0.000 0.553 133 E N 0.227 120.421 120.200 -0.010 0.000 2.265 133 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 133 E C 2.238 178.833 176.600 -0.008 0.000 0.996 133 E CA 1.247 57.642 56.400 -0.009 0.000 0.832 133 E CB 0.075 29.770 29.700 -0.008 0.000 0.756 133 E HN 0.614 nan 8.360 nan 0.000 0.491 134 S N -1.488 114.207 115.700 -0.009 0.000 2.817 134 S HA 0.041 4.511 4.470 -0.000 0.000 0.262 134 S C 1.560 176.155 174.600 -0.008 0.000 1.051 134 S CA 0.099 58.294 58.200 -0.008 0.000 1.185 134 S CB 0.363 63.558 63.200 -0.009 0.000 1.152 134 S HN 0.148 nan 8.310 nan 0.000 0.653 135 S N 1.787 117.482 115.700 -0.009 0.000 2.436 135 S HA 0.305 4.775 4.470 -0.000 0.000 0.228 135 S C 1.917 176.513 174.600 -0.007 0.000 1.014 135 S CA 0.954 59.150 58.200 -0.008 0.000 0.950 135 S CB -1.176 62.018 63.200 -0.010 0.000 0.784 135 S HN 1.707 nan 8.310 nan 0.000 0.504 136 G N 1.772 110.568 108.800 -0.008 0.000 2.296 136 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.282 136 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.282 136 G C 0.072 174.968 174.900 -0.007 0.000 1.014 136 G CA 0.421 45.517 45.100 -0.007 0.000 0.812 136 G HN 0.629 nan 8.290 nan 0.000 0.508 137 R N 0.176 120.670 120.500 -0.009 0.000 2.340 137 R HA 0.375 4.715 4.340 -0.000 0.000 0.300 137 R C 1.968 178.260 176.300 -0.013 0.000 1.069 137 R CA 0.362 56.456 56.100 -0.010 0.000 0.984 137 R CB 0.746 31.039 30.300 -0.011 0.000 1.003 137 R HN 0.414 nan 8.270 nan 0.000 0.459 138 S N 0.960 116.653 115.700 -0.011 0.000 2.500 138 S HA -0.131 4.339 4.470 -0.000 0.000 0.239 138 S C 0.867 175.454 174.600 -0.020 0.000 0.989 138 S CA 1.245 59.437 58.200 -0.013 0.000 0.951 138 S CB -0.051 63.144 63.200 -0.009 0.000 0.759 138 S HN 0.743 nan 8.310 nan 0.000 0.523 139 D N -0.223 120.161 120.400 -0.026 0.000 2.395 139 D HA 0.121 4.761 4.640 -0.000 0.000 0.213 139 D C -0.408 175.858 176.300 -0.057 0.000 1.110 139 D CA -0.270 53.705 54.000 -0.041 0.000 0.835 139 D CB -0.411 40.365 40.800 -0.041 0.000 0.965 139 D HN 0.161 nan 8.370 nan 0.000 0.505 140 D N 0.950 121.324 120.400 -0.044 0.000 3.168 140 D HA 0.161 4.801 4.640 -0.000 0.000 0.255 140 D C -0.443 175.831 176.300 -0.042 0.000 1.314 140 D CA -0.153 53.819 54.000 -0.048 0.000 0.900 140 D CB -0.300 40.480 40.800 -0.033 0.000 1.072 140 D HN 0.479 nan 8.370 nan 0.000 0.487 141 N N -2.046 116.623 118.700 -0.051 0.000 2.357 141 N HA 0.307 5.047 4.740 -0.000 0.000 0.284 141 N C 0.655 176.134 175.510 -0.053 0.000 1.236 141 N CA -0.779 52.247 53.050 -0.040 0.000 0.774 141 N CB 1.186 39.655 38.487 -0.029 0.000 1.534 141 N HN -0.272 nan 8.380 nan 0.000 0.478 142 I N -0.975 119.574 120.570 -0.036 0.000 2.286 142 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 142 I C 2.271 178.361 176.117 -0.045 0.000 1.115 142 I CA 1.181 62.460 61.300 -0.036 0.000 1.392 142 I CB -0.547 37.450 38.000 -0.006 0.000 1.065 142 I HN 0.740 nan 8.210 nan 0.000 0.418 143 E N 1.197 121.376 120.200 -0.034 0.000 2.051 143 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 143 E C 2.295 178.864 176.600 -0.051 0.000 0.991 143 E CA 1.973 58.355 56.400 -0.030 0.000 0.799 143 E CB -0.222 29.467 29.700 -0.019 0.000 0.748 143 E HN 0.398 nan 8.360 nan 0.000 0.449 144 S N -0.285 115.377 115.700 -0.064 0.000 2.355 144 S HA -0.081 4.389 4.470 -0.000 0.000 0.222 144 S C 1.977 176.487 174.600 -0.150 0.000 1.031 144 S CA 1.139 59.291 58.200 -0.081 0.000 0.993 144 S CB -0.330 62.829 63.200 -0.069 0.000 0.859 144 S HN 0.283 nan 8.310 nan 0.000 0.453 145 I N 1.412 121.859 120.570 -0.204 0.000 2.163 145 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 145 I C 2.240 177.988 176.117 -0.615 0.000 1.085 145 I CA 1.107 62.159 61.300 -0.413 0.000 1.347 145 I CB -0.243 37.548 38.000 -0.349 0.000 1.044 145 I HN 0.141 nan 8.210 nan 0.000 0.408 146 K N 0.958 121.182 120.400 -0.293 0.000 2.148 146 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 146 K C 1.957 178.537 176.600 -0.032 0.000 1.050 146 K CA 1.141 57.367 56.287 -0.101 0.000 0.942 146 K CB -0.325 32.202 32.500 0.045 0.000 0.724 146 K HN 0.355 nan 8.250 nan 0.000 0.446 147 K N 0.694 121.057 120.400 -0.061 0.000 2.097 147 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 147 K C 2.187 178.783 176.600 -0.006 0.000 1.050 147 K CA 1.074 57.353 56.287 -0.013 0.000 0.938 147 K CB -0.026 32.462 32.500 -0.019 0.000 0.718 147 K HN 0.109 nan 8.250 nan 0.000 0.442 148 R N -0.119 120.324 120.500 -0.094 0.000 2.096 148 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 148 R C 2.160 178.516 176.300 0.094 0.000 1.127 148 R CA 1.217 57.282 56.100 -0.058 0.000 0.968 148 R CB -0.372 29.822 30.300 -0.177 0.000 0.861 148 R HN 0.106 nan 8.270 nan 0.000 0.440 149 F N 1.539 121.544 119.950 0.090 0.000 2.102 149 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 149 F C 2.172 178.072 175.800 0.168 0.000 1.105 149 F CA 1.057 59.142 58.000 0.141 0.000 1.239 149 F CB -1.095 37.964 39.000 0.098 0.000 0.991 149 F HN 0.036 nan 8.300 nan 0.000 0.474 150 N N -0.401 118.474 118.700 0.291 0.000 2.120 150 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 150 N C 1.687 177.287 175.510 0.149 0.000 1.024 150 N CA 1.902 55.062 53.050 0.183 0.000 0.852 150 N CB -0.265 38.293 38.487 0.119 0.000 1.003 150 N HN 0.127 nan 8.380 nan 0.000 0.424 151 T N -0.296 114.348 114.554 0.150 0.000 2.708 151 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 151 T C 1.493 176.285 174.700 0.154 0.000 1.037 151 T CA 1.017 63.189 62.100 0.121 0.000 1.146 151 T CB -0.529 68.403 68.868 0.107 0.000 0.865 151 T HN 0.261 nan 8.240 nan 0.000 0.435 152 F N 2.994 123.000 119.950 0.092 0.000 2.095 152 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 152 F C 2.042 177.888 175.800 0.077 0.000 1.104 152 F CA 1.180 59.242 58.000 0.102 0.000 1.232 152 F CB -0.497 38.609 39.000 0.176 0.000 0.987 152 F HN 0.051 nan 8.300 nan 0.000 0.475 153 N N 0.184 118.918 118.700 0.058 0.000 2.142 153 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 153 N C 1.984 177.434 175.510 -0.100 0.000 1.023 153 N CA 1.819 54.834 53.050 -0.059 0.000 0.852 153 N CB -0.647 37.883 38.487 0.070 0.000 0.998 153 N HN 0.266 nan 8.380 nan 0.000 0.424 154 V N 0.767 120.658 119.914 -0.038 0.000 2.535 154 V HA -0.040 4.080 4.120 -0.000 0.000 0.246 154 V C 1.968 178.023 176.094 -0.066 0.000 1.045 154 V CA 1.323 63.599 62.300 -0.040 0.000 1.058 154 V CB -0.175 31.645 31.823 -0.004 0.000 0.689 154 V HN 0.274 nan 8.190 nan 0.000 0.461 155 Q N -0.941 118.816 119.800 -0.071 0.000 2.462 155 Q HA 0.005 4.345 4.340 -0.000 0.000 0.224 155 Q C 2.239 178.163 176.000 -0.125 0.000 0.911 155 Q CA 1.235 56.992 55.803 -0.077 0.000 0.925 155 Q CB 0.152 28.867 28.738 -0.039 0.000 1.063 155 Q HN 0.542 nan 8.270 nan 0.000 0.572 156 T N 1.550 115.997 114.554 -0.177 0.000 2.851 156 T HA -0.013 4.337 4.350 -0.000 0.000 0.262 156 T C 1.598 176.092 174.700 -0.344 0.000 1.043 156 T CA 0.753 62.713 62.100 -0.234 0.000 1.140 156 T CB -0.000 68.761 68.868 -0.177 0.000 0.872 156 T HN 0.122 nan 8.240 nan 0.000 0.446 157 K N 0.788 120.899 120.400 -0.482 0.000 2.152 157 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 157 K C 1.959 178.415 176.600 -0.241 0.000 1.048 157 K CA 0.687 56.720 56.287 -0.423 0.000 0.933 157 K CB -0.256 32.007 32.500 -0.397 0.000 0.721 157 K HN 0.144 nan 8.250 nan 0.000 0.447 158 L N 0.681 121.799 121.223 -0.176 0.000 2.083 158 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 158 L C 2.225 179.065 176.870 -0.050 0.000 1.083 158 L CA 1.398 56.175 54.840 -0.105 0.000 0.752 158 L CB -0.780 41.223 42.059 -0.093 0.000 0.899 158 L HN -0.054 nan 8.230 nan 0.000 0.433 159 V N -0.392 119.490 119.914 -0.054 0.000 2.307 159 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 159 V C 2.449 178.644 176.094 0.169 0.000 1.045 159 V CA 1.600 63.934 62.300 0.056 0.000 1.024 159 V CB -0.341 31.471 31.823 -0.019 0.000 0.651 159 V HN 0.296 nan 8.190 nan 0.000 0.449 160 I N 0.245 120.812 120.570 -0.004 0.000 2.226 160 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 160 I C 2.272 178.374 176.117 -0.026 0.000 1.100 160 I CA 1.531 62.801 61.300 -0.049 0.000 1.374 160 I CB -0.559 37.250 38.000 -0.318 0.000 1.057 160 I HN 0.304 nan 8.210 nan 0.000 0.413 161 D N -0.160 120.198 120.400 -0.070 0.000 2.149 161 D HA -0.242 4.398 4.640 -0.000 0.000 0.198 161 D C 1.991 178.266 176.300 -0.043 0.000 0.990 161 D CA 1.488 55.444 54.000 -0.073 0.000 0.839 161 D CB -0.395 40.354 40.800 -0.085 0.000 0.948 161 D HN 0.438 nan 8.370 nan 0.000 0.460 162 H N -0.506 118.522 119.070 -0.070 0.000 2.321 162 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 162 H C 1.737 176.990 175.328 -0.126 0.000 1.087 162 H CA 1.660 57.643 56.048 -0.109 0.000 1.319 162 H CB -0.461 29.264 29.762 -0.063 0.000 1.379 162 H HN 0.168 nan 8.280 nan 0.000 0.501 163 Y N 0.196 120.468 120.300 -0.046 0.000 2.352 163 Y HA -0.143 4.407 4.550 -0.000 0.000 0.292 163 Y C 2.738 178.597 175.900 -0.068 0.000 1.136 163 Y CA 1.374 59.476 58.100 0.005 0.000 1.227 163 Y CB -0.205 38.324 38.460 0.116 0.000 0.991 163 Y HN 0.434 nan 8.280 nan 0.000 0.545 164 N N 0.581 119.280 118.700 -0.001 0.000 2.331 164 N HA -0.156 4.584 4.740 -0.000 0.000 0.180 164 N C 1.531 176.914 175.510 -0.211 0.000 1.019 164 N CA 0.675 53.685 53.050 -0.067 0.000 0.881 164 N CB 0.023 38.465 38.487 -0.075 0.000 0.972 164 N HN 0.358 nan 8.380 nan 0.000 0.435 165 K N -0.335 119.797 120.400 -0.446 0.000 2.160 165 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 165 K C 0.457 176.593 176.600 -0.774 0.000 1.047 165 K CA 1.227 57.066 56.287 -0.748 0.000 0.930 165 K CB -0.073 31.662 32.500 -1.276 0.000 0.720 165 K HN 0.199 nan 8.250 nan 0.000 0.450 166 F N 0.243 120.124 119.950 -0.114 0.000 2.647 166 F HA 0.160 4.687 4.527 0.000 0.000 0.300 166 F C -0.329 175.461 175.800 -0.016 0.000 1.106 166 F CA -0.633 57.321 58.000 -0.078 0.000 1.313 166 F CB 0.057 38.984 39.000 -0.122 0.000 1.007 166 F HN -0.021 nan 8.300 nan 0.000 0.536 167 D N 0.413 120.847 120.400 0.057 0.000 2.870 167 D HA -0.201 4.439 4.640 -0.000 0.000 0.228 167 D C 0.733 177.097 176.300 0.106 0.000 1.147 167 D CA 0.686 54.719 54.000 0.056 0.000 0.757 167 D CB -0.560 40.267 40.800 0.045 0.000 1.091 167 D HN 0.299 nan 8.370 nan 0.000 0.429 168 K N -0.112 120.400 120.400 0.186 0.000 2.498 168 K HA 0.235 4.555 4.320 -0.000 0.000 0.207 168 K C -0.502 176.259 176.600 0.268 0.000 1.033 168 K CA -0.052 56.402 56.287 0.279 0.000 1.138 168 K CB 1.434 34.207 32.500 0.455 0.000 0.860 168 K HN 0.021 nan 8.250 nan 0.000 0.490 169 V N 2.402 122.409 119.914 0.156 0.000 2.448 169 V HA 0.248 4.368 4.120 -0.000 0.000 0.295 169 V C -0.414 175.715 176.094 0.058 0.000 1.025 169 V CA -0.975 61.405 62.300 0.132 0.000 0.859 169 V CB 1.728 33.605 31.823 0.090 0.000 0.988 169 V HN 0.040 nan 8.190 nan 0.000 0.431 170 K N 5.786 126.220 120.400 0.057 0.000 2.293 170 K HA 0.594 4.914 4.320 -0.000 0.000 0.267 170 K C -0.798 175.824 176.600 0.037 0.000 1.010 170 K CA -0.320 55.944 56.287 -0.037 0.000 0.875 170 K CB 2.269 34.642 32.500 -0.211 0.000 1.106 170 K HN 0.529 nan 8.250 nan 0.000 0.450 171 I N 4.069 124.673 120.570 0.057 0.000 2.331 171 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 171 I C 0.218 176.352 176.117 0.029 0.000 0.998 171 I CA -0.531 60.834 61.300 0.109 0.000 1.267 171 I CB 0.742 38.857 38.000 0.191 0.000 1.386 171 I HN 0.335 nan 8.210 nan 0.000 0.476 172 I N 8.448 129.007 120.570 -0.018 0.000 2.411 172 I HA 0.302 4.472 4.170 -0.000 0.000 0.284 172 I C -2.228 173.961 176.117 0.120 0.000 1.012 172 I CA -2.081 59.259 61.300 0.066 0.000 1.119 172 I CB 1.844 39.930 38.000 0.144 0.000 1.261 172 I HN 0.286 nan 8.210 nan 0.000 0.448 173 P HA 0.054 nan 4.420 nan 0.000 0.267 173 P C -0.050 177.293 177.300 0.072 0.000 1.205 173 P CA -0.083 63.055 63.100 0.063 0.000 0.765 173 P CB 1.371 33.099 31.700 0.047 0.000 0.828 174 A N 3.011 125.855 122.820 0.039 0.000 2.564 174 A HA 0.115 4.435 4.320 -0.000 0.000 0.279 174 A C 1.005 178.567 177.584 -0.038 0.000 1.232 174 A CA -0.078 51.953 52.037 -0.009 0.000 0.950 174 A CB -0.682 18.287 19.000 -0.052 0.000 1.138 174 A HN 0.437 nan 8.150 nan 0.000 0.526 175 N N 1.189 119.880 118.700 -0.015 0.000 2.802 175 N HA 0.193 4.933 4.740 -0.000 0.000 0.288 175 N C -0.014 175.487 175.510 -0.015 0.000 1.268 175 N CA 0.119 53.158 53.050 -0.018 0.000 1.035 175 N CB -0.363 38.119 38.487 -0.009 0.000 1.353 175 N HN 0.487 nan 8.380 nan 0.000 0.522 176 R N -1.022 119.466 120.500 -0.021 0.000 2.846 176 R HA 0.251 4.591 4.340 -0.000 0.000 0.263 176 R C -1.018 175.267 176.300 -0.025 0.000 1.080 176 R CA -0.989 55.101 56.100 -0.016 0.000 0.961 176 R CB 0.535 30.832 30.300 -0.005 0.000 1.231 176 R HN 0.225 nan 8.270 nan 0.000 0.465 177 D N -0.033 120.357 120.400 -0.017 0.000 2.472 177 D HA -0.086 4.554 4.640 -0.000 0.000 0.237 177 D C 1.010 177.296 176.300 -0.022 0.000 1.141 177 D CA 0.096 54.085 54.000 -0.019 0.000 0.875 177 D CB 1.136 41.931 40.800 -0.009 0.000 1.192 177 D HN 0.269 nan 8.370 nan 0.000 0.450 178 V N 3.843 123.737 119.914 -0.034 0.000 2.469 178 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 178 V C 1.406 177.507 176.094 0.011 0.000 1.064 178 V CA 2.088 64.362 62.300 -0.043 0.000 1.066 178 V CB -0.636 31.147 31.823 -0.067 0.000 0.667 178 V HN 0.630 nan 8.190 nan 0.000 0.461 179 N N -0.217 118.499 118.700 0.027 0.000 2.300 179 N HA -0.107 4.633 4.740 -0.000 0.000 0.179 179 N C 1.695 177.250 175.510 0.075 0.000 1.016 179 N CA 1.436 54.531 53.050 0.076 0.000 0.876 179 N CB -0.154 38.363 38.487 0.051 0.000 0.979 179 N HN 0.653 nan 8.380 nan 0.000 0.432 180 E N 0.790 121.012 120.200 0.037 0.000 2.072 180 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 180 E C 2.032 178.651 176.600 0.031 0.000 0.985 180 E CA 0.728 57.143 56.400 0.026 0.000 0.801 180 E CB 0.105 29.813 29.700 0.013 0.000 0.750 180 E HN 0.054 nan 8.360 nan 0.000 0.452 181 V N 0.790 120.723 119.914 0.032 0.000 2.295 181 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 181 V C 2.113 178.260 176.094 0.088 0.000 1.049 181 V CA 1.867 64.193 62.300 0.043 0.000 1.024 181 V CB -0.613 31.192 31.823 -0.030 0.000 0.648 181 V HN 0.299 nan 8.190 nan 0.000 0.447 182 Y N 1.872 122.160 120.300 -0.019 0.000 2.224 182 Y HA -0.258 4.292 4.550 -0.000 0.000 0.289 182 Y C 2.459 178.382 175.900 0.039 0.000 1.146 182 Y CA 1.765 59.865 58.100 0.001 0.000 1.182 182 Y CB -0.664 37.781 38.460 -0.025 0.000 0.983 182 Y HN 0.424 nan 8.280 nan 0.000 0.524 183 N N 0.165 118.805 118.700 -0.100 0.000 2.061 183 N HA -0.217 4.523 4.740 -0.000 0.000 0.193 183 N C 1.400 176.814 175.510 -0.161 0.000 1.030 183 N CA 2.155 55.116 53.050 -0.148 0.000 0.856 183 N CB -0.352 38.114 38.487 -0.035 0.000 1.023 183 N HN 0.309 nan 8.380 nan 0.000 0.424 184 D N -0.655 119.698 120.400 -0.078 0.000 2.117 184 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 184 D C 2.077 178.357 176.300 -0.034 0.000 0.982 184 D CA 0.687 54.668 54.000 -0.032 0.000 0.828 184 D CB -0.428 40.387 40.800 0.025 0.000 0.967 184 D HN 0.130 nan 8.370 nan 0.000 0.464 185 V N 1.058 120.943 119.914 -0.049 0.000 2.287 185 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 185 V C 2.454 178.475 176.094 -0.123 0.000 1.053 185 V CA 1.834 64.129 62.300 -0.008 0.000 1.027 185 V CB -0.423 31.452 31.823 0.086 0.000 0.646 185 V HN 0.230 nan 8.190 nan 0.000 0.447 186 E N 0.073 120.008 120.200 -0.442 0.000 2.110 186 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 186 E C 2.031 178.667 176.600 0.059 0.000 0.988 186 E CA 1.298 57.577 56.400 -0.201 0.000 0.804 186 E CB -0.052 29.370 29.700 -0.463 0.000 0.745 186 E HN 0.576 nan 8.360 nan 0.000 0.458 187 N N 0.715 119.399 118.700 -0.027 0.000 2.244 187 N HA -0.152 4.588 4.740 -0.000 0.000 0.183 187 N C 1.790 177.323 175.510 0.038 0.000 1.016 187 N CA 0.593 53.654 53.050 0.019 0.000 0.866 187 N CB -0.299 38.179 38.487 -0.016 0.000 0.980 187 N HN 0.195 nan 8.380 nan 0.000 0.430 188 L N -0.220 121.031 121.223 0.047 0.000 2.027 188 L HA 0.014 4.354 4.340 -0.000 0.000 0.206 188 L C 1.786 178.678 176.870 0.036 0.000 1.074 188 L CA 1.498 56.354 54.840 0.026 0.000 0.745 188 L CB -0.762 41.336 42.059 0.065 0.000 0.898 188 L HN -0.065 nan 8.230 nan 0.000 0.433 189 F N 0.296 120.175 119.950 -0.119 0.000 2.186 189 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 189 F C 2.384 178.156 175.800 -0.047 0.000 1.090 189 F CA 1.448 59.349 58.000 -0.166 0.000 1.307 189 F CB -0.462 38.052 39.000 -0.810 0.000 1.019 189 F HN 0.075 nan 8.300 nan 0.000 0.489 190 K N -0.107 120.444 120.400 0.251 0.000 2.026 190 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 190 K C 2.314 178.928 176.600 0.023 0.000 1.048 190 K CA 1.764 58.176 56.287 0.209 0.000 0.929 190 K CB -0.510 32.113 32.500 0.204 0.000 0.713 190 K HN 0.281 nan 8.250 nan 0.000 0.439 191 S N 0.612 116.295 115.700 -0.028 0.000 2.419 191 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 191 S C 1.781 176.267 174.600 -0.190 0.000 1.016 191 S CA 0.979 59.124 58.200 -0.092 0.000 0.974 191 S CB -0.104 63.041 63.200 -0.092 0.000 0.786 191 S HN 0.118 nan 8.310 nan 0.000 0.492 192 M N 0.876 120.290 119.600 -0.311 0.000 2.561 192 M HA 0.269 4.749 4.480 -0.000 0.000 0.238 192 M C 1.642 177.490 176.300 -0.754 0.000 1.131 192 M CA 0.707 55.681 55.300 -0.544 0.000 1.046 192 M CB -0.991 31.195 32.600 -0.691 0.000 1.532 192 M HN 0.675 nan 8.290 nan 0.000 0.497 193 G N 0.638 109.176 108.800 -0.437 0.000 2.132 193 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.234 193 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.234 193 G C -0.107 174.729 174.900 -0.107 0.000 0.989 193 G CA -0.295 44.654 45.100 -0.251 0.000 0.676 193 G HN 0.315 nan 8.290 nan 0.000 0.522 194 F N 0.000 120.065 119.950 0.192 0.000 2.286 194 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 194 F CA 0.000 58.206 58.000 0.342 0.000 1.383 194 F CB 0.000 39.137 39.000 0.228 0.000 1.145 194 F HN 0.000 nan 8.300 nan 0.000 0.574