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 2img_1_A DATA FIRST_RESID 2 DATA SEQUENCE GVQPPNFSWV LPGRLAGLAL PRLPAHYQFL LDLGVRHLVS LTERGPPHSD DATA SEQUENCE SCPGLTLHRL RIPDFCPPAP DQIDRFVQIV DEANARGEAV GVHCALGFGR DATA SEQUENCE TGTXLACYLV KERGLAAGDA IAEIRRLRPG SIETYEQEKA VFQFYQRTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 2 G C 0.000 174.992 174.900 0.153 0.000 0.946 2 G CA 0.000 45.188 45.100 0.146 0.000 0.502 3 V N 1.766 121.732 119.914 0.088 0.000 2.482 3 V HA 0.407 4.540 4.120 0.022 0.000 0.295 3 V C 0.440 176.256 176.094 -0.462 0.000 1.026 3 V CA -0.731 61.515 62.300 -0.091 0.000 0.856 3 V CB 1.465 33.262 31.823 -0.043 0.000 1.001 3 V HN 0.947 nan 8.190 nan 0.000 0.424 4 Q N 5.903 125.045 119.800 -1.096 0.000 2.269 4 Q HA 0.062 4.415 4.340 0.022 0.000 0.300 4 Q C -2.300 173.126 176.000 -0.957 0.000 1.070 4 Q CA -0.713 53.959 55.803 -1.884 0.000 0.957 4 Q CB 0.839 28.816 28.738 -1.269 0.000 1.131 4 Q HN 0.449 nan 8.270 nan 0.000 0.377 5 P HA 0.114 nan 4.420 nan 0.000 0.272 5 P C -2.514 174.475 177.300 -0.518 0.000 1.223 5 P CA -1.055 61.491 63.100 -0.923 0.000 0.784 5 P CB 0.229 31.512 31.700 -0.694 0.000 0.923 6 P HA -0.085 nan 4.420 nan 0.000 0.267 6 P C 0.037 177.235 177.300 -0.170 0.000 1.200 6 P CA 0.453 63.415 63.100 -0.230 0.000 0.772 6 P CB 0.039 31.632 31.700 -0.178 0.000 0.855 7 N N 0.232 118.861 118.700 -0.119 0.000 2.727 7 N HA -0.247 4.507 4.740 0.022 0.000 0.249 7 N C -1.224 174.205 175.510 -0.135 0.000 1.048 7 N CA 0.407 53.368 53.050 -0.147 0.000 0.714 7 N CB -1.888 36.418 38.487 -0.302 0.000 0.959 7 N HN 0.416 nan 8.380 nan 0.000 0.544 8 F N 0.926 120.748 119.950 -0.212 0.000 2.408 8 F HA 0.638 5.178 4.527 0.022 0.000 0.344 8 F C 0.309 176.021 175.800 -0.145 0.000 1.112 8 F CA 0.303 58.179 58.000 -0.206 0.000 1.096 8 F CB 1.061 39.926 39.000 -0.226 0.000 1.129 8 F HN 0.224 nan 8.300 nan 0.000 0.486 9 S N 3.739 118.780 115.700 -1.099 0.000 2.552 9 S HA 0.401 4.884 4.470 0.022 0.000 0.272 9 S C -1.767 172.363 174.600 -0.783 0.000 1.150 9 S CA -1.077 56.667 58.200 -0.760 0.000 0.849 9 S CB 0.223 63.273 63.200 -0.251 0.000 1.113 9 S HN 0.696 nan 8.310 nan 0.000 0.458 10 W N 1.582 122.644 121.300 -0.397 0.000 2.261 10 W HA 0.547 5.221 4.660 0.024 0.000 0.323 10 W C 1.115 177.560 176.519 -0.124 0.000 1.243 10 W CA -0.334 56.877 57.345 -0.225 0.000 1.210 10 W CB 1.216 30.619 29.460 -0.095 0.000 1.149 10 W HN 0.556 nan 8.180 nan 0.000 0.562 11 V N 2.595 122.621 119.914 0.186 0.000 2.788 11 V HA 0.159 4.293 4.120 0.022 0.000 0.241 11 V C 0.320 176.511 176.094 0.162 0.000 1.083 11 V CA 0.524 62.900 62.300 0.127 0.000 1.103 11 V CB -0.151 31.727 31.823 0.093 0.000 0.800 11 V HN 0.325 nan 8.190 nan 0.000 0.476 12 L N 1.776 123.132 121.223 0.221 0.000 2.388 12 L HA 0.427 4.781 4.340 0.022 0.000 0.267 12 L C -2.682 174.278 176.870 0.149 0.000 0.995 12 L CA -1.750 53.190 54.840 0.168 0.000 0.864 12 L CB 1.922 44.092 42.059 0.184 0.000 1.216 12 L HN 0.083 nan 8.230 nan 0.000 0.430 13 P HA -0.079 nan 4.420 nan 0.000 0.255 13 P C 0.932 177.955 177.300 -0.461 0.000 1.151 13 P CA 1.120 64.015 63.100 -0.343 0.000 0.767 13 P CB 0.448 31.999 31.700 -0.248 0.000 0.736 14 G N 3.287 111.447 108.800 -1.065 0.000 2.155 14 G HA2 -0.330 3.644 3.960 0.022 0.000 0.257 14 G HA3 -0.330 3.644 3.960 0.022 0.000 0.257 14 G C 0.945 175.809 174.900 -0.060 0.000 0.983 14 G CA 0.427 45.145 45.100 -0.637 0.000 0.676 14 G HN 0.559 nan 8.290 nan 0.000 0.528 15 R N -2.134 118.467 120.500 0.169 0.000 2.622 15 R HA 0.479 4.832 4.340 0.022 0.000 0.180 15 R C -0.044 176.410 176.300 0.257 0.000 0.813 15 R CA 0.358 56.578 56.100 0.201 0.000 1.049 15 R CB 0.528 30.891 30.300 0.105 0.000 1.438 15 R HN 0.426 nan 8.270 nan 0.000 0.636 16 L N 0.594 122.021 121.223 0.339 0.000 2.464 16 L HA 0.741 5.095 4.340 0.022 0.000 0.266 16 L C -1.859 175.106 176.870 0.159 0.000 0.965 16 L CA -0.628 54.316 54.840 0.173 0.000 0.833 16 L CB 1.999 44.080 42.059 0.036 0.000 1.296 16 L HN 0.145 nan 8.230 nan 0.000 0.405 17 A N 2.688 125.452 122.820 -0.093 0.000 2.498 17 A HA 0.960 5.293 4.320 0.022 0.000 0.298 17 A C -0.530 176.891 177.584 -0.272 0.000 1.075 17 A CA -0.094 51.709 52.037 -0.390 0.000 0.714 17 A CB 1.616 20.004 19.000 -1.020 0.000 1.299 17 A HN 0.964 nan 8.150 nan 0.000 0.407 18 G N -0.422 108.165 108.800 -0.355 0.000 2.432 18 G HA2 0.791 4.764 3.960 0.022 0.000 0.331 18 G HA3 0.791 4.764 3.960 0.022 0.000 0.331 18 G C -0.793 173.962 174.900 -0.243 0.000 1.170 18 G CA -0.362 44.600 45.100 -0.231 0.000 0.943 18 G HN 1.716 nan 8.290 nan 0.000 0.483 19 L N -1.561 119.586 121.223 -0.127 0.000 2.775 19 L HA 0.914 5.267 4.340 0.022 0.000 0.263 19 L C 0.094 176.900 176.870 -0.107 0.000 1.017 19 L CA -1.387 53.400 54.840 -0.087 0.000 0.891 19 L CB 1.042 43.137 42.059 0.059 0.000 1.482 19 L HN 0.822 nan 8.230 nan 0.000 0.410 20 A N 0.776 123.502 122.820 -0.157 0.000 2.275 20 A HA 0.663 4.997 4.320 0.022 0.000 0.282 20 A C -0.246 177.267 177.584 -0.117 0.000 1.275 20 A CA -0.460 51.497 52.037 -0.134 0.000 0.842 20 A CB 0.186 19.093 19.000 -0.155 0.000 1.280 20 A HN 0.858 nan 8.150 nan 0.000 0.508 21 L N 1.831 122.998 121.223 -0.092 0.000 2.562 21 L HA 0.263 4.617 4.340 0.022 0.000 0.271 21 L C -1.946 174.768 176.870 -0.260 0.000 1.167 21 L CA -0.988 53.740 54.840 -0.185 0.000 0.917 21 L CB 0.076 42.105 42.059 -0.050 0.000 1.187 21 L HN 0.396 nan 8.230 nan 0.000 0.482 22 P HA 0.231 nan 4.420 nan 0.000 0.279 22 P C -0.907 176.362 177.300 -0.052 0.000 1.239 22 P CA -0.403 62.516 63.100 -0.303 0.000 0.789 22 P CB 0.901 32.275 31.700 -0.543 0.000 0.933 23 R N 1.317 121.915 120.500 0.164 0.000 2.526 23 R HA 0.356 4.710 4.340 0.022 0.000 0.346 23 R C -0.174 176.184 176.300 0.097 0.000 0.926 23 R CA -0.272 55.910 56.100 0.136 0.000 1.147 23 R CB 0.134 30.495 30.300 0.103 0.000 1.629 23 R HN 0.274 nan 8.270 nan 0.000 0.516 24 L N 0.590 121.690 121.223 -0.206 0.000 2.354 24 L HA 0.547 4.900 4.340 0.022 0.000 0.264 24 L C -2.056 174.718 176.870 -0.160 0.000 1.008 24 L CA -2.806 51.834 54.840 -0.333 0.000 0.819 24 L CB 2.474 44.114 42.059 -0.697 0.000 1.339 24 L HN -0.295 nan 8.230 nan 0.000 0.420 25 P HA -0.134 nan 4.420 nan 0.000 0.218 25 P C 1.187 178.519 177.300 0.054 0.000 1.149 25 P CA 1.209 64.376 63.100 0.111 0.000 0.817 25 P CB 0.281 31.972 31.700 -0.015 0.000 0.785 26 A N -1.434 121.326 122.820 -0.101 0.000 2.067 26 A HA -0.202 4.132 4.320 0.022 0.000 0.219 26 A C 1.864 179.445 177.584 -0.005 0.000 1.158 26 A CA 1.274 53.275 52.037 -0.062 0.000 0.661 26 A CB -1.565 17.369 19.000 -0.109 0.000 0.801 26 A HN 0.301 nan 8.150 nan 0.000 0.452 27 H N -2.500 116.456 119.070 -0.191 0.000 2.333 27 H HA -0.133 4.436 4.556 0.022 0.000 0.302 27 H C 1.844 177.023 175.328 -0.249 0.000 1.075 27 H CA 1.677 57.526 56.048 -0.332 0.000 1.348 27 H CB -0.128 29.288 29.762 -0.577 0.000 1.393 27 H HN 0.624 nan 8.280 nan 0.000 0.509 28 Y N 1.295 121.674 120.300 0.132 0.000 2.242 28 Y HA -0.193 4.370 4.550 0.021 0.000 0.291 28 Y C 2.571 178.505 175.900 0.057 0.000 1.137 28 Y CA 0.895 59.039 58.100 0.073 0.000 1.181 28 Y CB -0.389 38.096 38.460 0.042 0.000 0.989 28 Y HN 0.234 nan 8.280 nan 0.000 0.527 29 Q N -1.027 118.889 119.800 0.193 0.000 2.124 29 Q HA -0.195 4.158 4.340 0.022 0.000 0.202 29 Q C 2.067 178.119 176.000 0.086 0.000 0.977 29 Q CA 1.661 57.532 55.803 0.113 0.000 0.850 29 Q CB -0.491 28.297 28.738 0.084 0.000 0.901 29 Q HN 0.549 nan 8.270 nan 0.000 0.429 30 F N 1.307 121.228 119.950 -0.049 0.000 2.134 30 F HA -0.185 4.355 4.527 0.022 0.000 0.299 30 F C 1.751 177.471 175.800 -0.133 0.000 1.097 30 F CA 1.171 59.105 58.000 -0.110 0.000 1.264 30 F CB -0.074 38.815 39.000 -0.184 0.000 1.001 30 F HN -0.055 nan 8.300 nan 0.000 0.479 31 L N -0.111 121.106 121.223 -0.010 0.000 2.017 31 L HA -0.253 4.101 4.340 0.022 0.000 0.208 31 L C 2.522 179.352 176.870 -0.068 0.000 1.073 31 L CA 1.282 56.076 54.840 -0.076 0.000 0.745 31 L CB -0.892 41.201 42.059 0.057 0.000 0.894 31 L HN 0.224 nan 8.230 nan 0.000 0.432 32 L N -0.409 120.805 121.223 -0.014 0.000 2.083 32 L HA -0.242 4.111 4.340 0.022 0.000 0.209 32 L C 2.033 178.877 176.870 -0.043 0.000 1.083 32 L CA 1.173 56.010 54.840 -0.006 0.000 0.752 32 L CB -0.580 41.487 42.059 0.013 0.000 0.899 32 L HN 0.279 nan 8.230 nan 0.000 0.433 33 D N -0.077 120.258 120.400 -0.109 0.000 2.178 33 D HA -0.114 4.540 4.640 0.022 0.000 0.202 33 D C 2.048 178.267 176.300 -0.136 0.000 0.974 33 D CA 0.969 54.891 54.000 -0.131 0.000 0.841 33 D CB 0.017 40.705 40.800 -0.188 0.000 0.953 33 D HN 0.243 nan 8.370 nan 0.000 0.478 34 L N -0.956 120.157 121.223 -0.184 0.000 2.591 34 L HA 0.223 4.577 4.340 0.022 0.000 0.228 34 L C 1.444 178.406 176.870 0.154 0.000 1.133 34 L CA 0.351 55.183 54.840 -0.013 0.000 0.880 34 L CB -0.036 42.034 42.059 0.018 0.000 1.033 34 L HN 0.207 nan 8.230 nan 0.000 0.450 35 G N -0.152 108.700 108.800 0.086 0.000 2.175 35 G HA2 -0.253 3.720 3.960 0.022 0.000 0.244 35 G HA3 -0.253 3.720 3.960 0.022 0.000 0.244 35 G C 0.321 175.326 174.900 0.176 0.000 0.982 35 G CA -0.010 45.165 45.100 0.124 0.000 0.641 35 G HN 0.098 nan 8.290 nan 0.000 0.527 36 V N 2.747 122.767 119.914 0.178 0.000 2.341 36 V HA 0.226 4.359 4.120 0.022 0.000 0.248 36 V C 1.634 177.804 176.094 0.126 0.000 1.107 36 V CA 0.064 62.470 62.300 0.176 0.000 1.069 36 V CB 0.621 32.517 31.823 0.121 0.000 1.177 36 V HN 0.339 nan 8.190 nan 0.000 0.492 37 R N 1.834 122.420 120.500 0.144 0.000 2.310 37 R HA 0.162 4.516 4.340 0.022 0.000 0.202 37 R C -0.192 175.992 176.300 -0.194 0.000 0.933 37 R CA 0.234 56.336 56.100 0.004 0.000 1.054 37 R CB 0.103 30.404 30.300 -0.000 0.000 0.985 37 R HN 0.689 nan 8.270 nan 0.000 0.489 38 H N -0.723 118.420 119.070 0.122 0.000 2.679 38 H HA 0.391 4.960 4.556 0.022 0.000 0.360 38 H C -1.325 174.117 175.328 0.190 0.000 1.105 38 H CA -0.730 55.426 56.048 0.179 0.000 1.196 38 H CB 2.096 31.988 29.762 0.217 0.000 1.636 38 H HN -0.163 nan 8.280 nan 0.000 0.531 39 L N 3.490 124.901 121.223 0.313 0.000 2.372 39 L HA 0.477 4.831 4.340 0.022 0.000 0.274 39 L C -1.371 175.683 176.870 0.306 0.000 0.988 39 L CA -0.660 54.347 54.840 0.279 0.000 0.833 39 L CB 1.362 43.574 42.059 0.254 0.000 1.236 39 L HN 0.492 nan 8.230 nan 0.000 0.410 40 V N 4.010 124.081 119.914 0.261 0.000 2.368 40 V HA 0.391 4.525 4.120 0.022 0.000 0.266 40 V C 0.435 176.557 176.094 0.047 0.000 1.045 40 V CA -0.234 62.187 62.300 0.202 0.000 0.899 40 V CB 1.062 33.016 31.823 0.219 0.000 1.006 40 V HN 0.836 nan 8.190 nan 0.000 0.470 41 S N 5.140 120.845 115.700 0.008 0.000 2.422 41 S HA 0.516 5.000 4.470 0.022 0.000 0.298 41 S C 0.683 175.126 174.600 -0.262 0.000 1.118 41 S CA -0.648 57.410 58.200 -0.236 0.000 1.083 41 S CB 0.576 63.833 63.200 0.095 0.000 0.971 41 S HN 0.631 nan 8.310 nan 0.000 0.478 42 L N 3.842 124.798 121.223 -0.445 0.000 2.585 42 L HA 0.157 4.510 4.340 0.022 0.000 0.226 42 L C 1.373 178.126 176.870 -0.195 0.000 1.113 42 L CA -0.136 54.544 54.840 -0.266 0.000 0.876 42 L CB -0.608 41.286 42.059 -0.275 0.000 1.072 42 L HN 0.638 nan 8.230 nan 0.000 0.468 43 T N -3.061 111.383 114.554 -0.183 0.000 2.802 43 T HA 0.022 4.386 4.350 0.022 0.000 0.305 43 T C 1.014 175.682 174.700 -0.054 0.000 1.053 43 T CA -0.430 61.626 62.100 -0.073 0.000 1.058 43 T CB 1.039 69.938 68.868 0.052 0.000 0.988 43 T HN 0.150 nan 8.240 nan 0.000 0.539 44 E N 0.376 120.543 120.200 -0.055 0.000 2.204 44 E HA -0.060 4.304 4.350 0.022 0.000 0.195 44 E C 0.540 177.129 176.600 -0.017 0.000 0.990 44 E CA 0.703 57.077 56.400 -0.044 0.000 0.821 44 E CB 0.142 29.810 29.700 -0.053 0.000 0.750 44 E HN 0.339 nan 8.360 nan 0.000 0.477 45 R N -0.173 120.327 120.500 0.000 0.000 2.795 45 R HA 0.358 4.712 4.340 0.022 0.000 0.275 45 R C -0.025 176.300 176.300 0.041 0.000 0.981 45 R CA -0.611 55.496 56.100 0.012 0.000 0.917 45 R CB 1.287 31.592 30.300 0.008 0.000 1.202 45 R HN 0.023 nan 8.270 nan 0.000 0.469 46 G N 2.396 111.217 108.800 0.035 0.000 2.491 46 G HA2 0.202 4.175 3.960 0.022 0.000 0.238 46 G HA3 0.202 4.175 3.960 0.022 0.000 0.238 46 G C -1.971 172.974 174.900 0.076 0.000 1.277 46 G CA -0.498 44.639 45.100 0.061 0.000 0.851 46 G HN 0.307 nan 8.290 nan 0.000 0.573 47 P HA 0.203 nan 4.420 nan 0.000 0.275 47 P C -2.444 174.909 177.300 0.089 0.000 1.227 47 P CA -1.220 61.943 63.100 0.105 0.000 0.781 47 P CB 0.945 32.693 31.700 0.079 0.000 0.906 48 P HA -0.046 nan 4.420 nan 0.000 0.268 48 P C 0.274 177.635 177.300 0.102 0.000 1.205 48 P CA 0.593 63.676 63.100 -0.027 0.000 0.771 48 P CB 0.032 31.712 31.700 -0.033 0.000 0.858 49 H N -0.006 119.094 119.070 0.051 0.000 3.047 49 H HA -0.150 4.420 4.556 0.023 0.000 0.263 49 H C 1.515 176.731 175.328 -0.186 0.000 1.168 49 H CA 1.183 57.246 56.048 0.025 0.000 1.152 49 H CB -2.080 27.754 29.762 0.121 0.000 1.278 49 H HN 0.609 nan 8.280 nan 0.000 0.339 50 S N -0.197 115.282 115.700 -0.367 0.000 2.382 50 S HA -0.136 4.347 4.470 0.022 0.000 0.228 50 S C 1.510 175.781 174.600 -0.547 0.000 1.027 50 S CA 1.406 59.016 58.200 -0.984 0.000 0.991 50 S CB 0.147 63.012 63.200 -0.558 0.000 0.823 50 S HN 0.272 nan 8.310 nan 0.000 0.469 51 D N 2.038 122.277 120.400 -0.268 0.000 2.378 51 D HA -0.015 4.638 4.640 0.022 0.000 0.222 51 D C 2.086 178.318 176.300 -0.113 0.000 0.980 51 D CA 1.053 54.955 54.000 -0.163 0.000 0.907 51 D CB -0.283 40.455 40.800 -0.103 0.000 0.899 51 D HN 0.713 nan 8.370 nan 0.000 0.527 52 S N -0.987 114.653 115.700 -0.101 0.000 2.423 52 S HA -0.114 4.369 4.470 0.022 0.000 0.231 52 S C 1.287 175.864 174.600 -0.039 0.000 1.014 52 S CA 0.163 58.346 58.200 -0.028 0.000 0.965 52 S CB -0.136 63.088 63.200 0.039 0.000 0.785 52 S HN 0.144 nan 8.310 nan 0.000 0.495 53 C N 4.088 123.336 119.300 -0.086 0.000 2.248 53 C HA 0.482 4.955 4.460 0.022 0.000 0.320 53 C C -1.025 173.916 174.990 -0.081 0.000 1.065 53 C CA -1.617 57.369 59.018 -0.052 0.000 1.558 53 C CB 0.702 28.442 27.740 -0.001 0.000 1.787 53 C HN 0.460 nan 8.230 nan 0.000 0.426 54 P HA -0.083 nan 4.420 nan 0.000 0.223 54 P C 1.392 178.650 177.300 -0.070 0.000 1.144 54 P CA 1.357 64.416 63.100 -0.070 0.000 0.783 54 P CB 0.255 31.924 31.700 -0.050 0.000 0.771 55 G N -0.375 108.390 108.800 -0.058 0.000 2.650 55 G HA2 -0.004 3.969 3.960 0.022 0.000 0.214 55 G HA3 -0.004 3.969 3.960 0.022 0.000 0.214 55 G C 0.577 175.426 174.900 -0.086 0.000 1.136 55 G CA -0.205 44.859 45.100 -0.059 0.000 0.789 55 G HN 0.271 nan 8.290 nan 0.000 0.536 56 L N 1.976 123.146 121.223 -0.088 0.000 2.276 56 L HA 0.386 4.739 4.340 0.022 0.000 0.286 56 L C -0.517 176.260 176.870 -0.155 0.000 1.061 56 L CA -0.340 54.439 54.840 -0.102 0.000 0.807 56 L CB 1.515 43.555 42.059 -0.031 0.000 1.177 56 L HN -0.106 nan 8.230 nan 0.000 0.429 57 T N 5.840 120.251 114.554 -0.238 0.000 2.743 57 T HA 0.292 4.655 4.350 0.022 0.000 0.293 57 T C -0.220 174.333 174.700 -0.246 0.000 0.945 57 T CA -0.283 61.651 62.100 -0.278 0.000 1.030 57 T CB 1.006 69.656 68.868 -0.363 0.000 0.912 57 T HN 0.320 nan 8.240 nan 0.000 0.483 58 L N 5.194 126.275 121.223 -0.237 0.000 2.276 58 L HA 0.333 4.687 4.340 0.022 0.000 0.286 58 L C -0.370 176.360 176.870 -0.233 0.000 1.061 58 L CA -0.165 54.595 54.840 -0.134 0.000 0.807 58 L CB 0.341 42.354 42.059 -0.076 0.000 1.177 58 L HN 0.619 nan 8.230 nan 0.000 0.429 59 H N 5.826 124.942 119.070 0.077 0.000 2.718 59 H HA 0.374 4.943 4.556 0.021 0.000 0.295 59 H C -0.504 174.853 175.328 0.049 0.000 1.051 59 H CA -0.809 55.280 56.048 0.069 0.000 1.260 59 H CB 0.888 30.705 29.762 0.092 0.000 1.403 59 H HN 0.369 nan 8.280 nan 0.000 0.488 60 R N 3.064 123.632 120.500 0.113 0.000 2.242 60 R HA 0.149 4.502 4.340 0.022 0.000 0.334 60 R C -0.310 176.022 176.300 0.054 0.000 1.071 60 R CA -0.775 55.363 56.100 0.063 0.000 0.922 60 R CB 0.379 30.699 30.300 0.034 0.000 1.023 60 R HN 0.363 nan 8.270 nan 0.000 0.458 61 L N 3.714 124.951 121.223 0.024 0.000 2.556 61 L HA 0.291 4.644 4.340 0.022 0.000 0.243 61 L C 0.519 177.368 176.870 -0.035 0.000 1.331 61 L CA -0.185 54.659 54.840 0.007 0.000 0.927 61 L CB 0.558 42.625 42.059 0.014 0.000 1.219 61 L HN 0.352 nan 8.230 nan 0.000 0.490 62 R N 2.436 122.920 120.500 -0.027 0.000 2.484 62 R HA 0.296 4.649 4.340 0.022 0.000 0.293 62 R C -0.673 175.598 176.300 -0.050 0.000 1.023 62 R CA 0.281 56.355 56.100 -0.042 0.000 1.037 62 R CB 0.372 30.656 30.300 -0.026 0.000 0.951 62 R HN 0.538 nan 8.270 nan 0.000 0.418 63 I N 6.994 127.520 120.570 -0.074 0.000 2.478 63 I HA 0.415 4.598 4.170 0.022 0.000 0.287 63 I C -2.457 173.605 176.117 -0.091 0.000 1.042 63 I CA -3.023 58.233 61.300 -0.073 0.000 1.067 63 I CB 2.359 40.306 38.000 -0.088 0.000 1.233 63 I HN 0.591 nan 8.210 nan 0.000 0.431 64 P HA -0.008 nan 4.420 nan 0.000 0.264 64 P C -1.095 176.099 177.300 -0.176 0.000 1.179 64 P CA 0.153 63.197 63.100 -0.094 0.000 0.763 64 P CB 0.358 32.033 31.700 -0.041 0.000 0.806 65 D N 3.003 123.213 120.400 -0.317 0.000 2.472 65 D HA -0.044 4.610 4.640 0.022 0.000 0.237 65 D C 0.645 176.560 176.300 -0.641 0.000 1.141 65 D CA 0.656 54.208 54.000 -0.747 0.000 0.875 65 D CB -0.106 39.931 40.800 -1.272 0.000 1.192 65 D HN 0.367 nan 8.370 nan 0.000 0.450 66 F N -1.789 118.170 119.950 0.016 0.000 3.057 66 F HA -0.284 4.250 4.527 0.012 0.000 0.287 66 F C 0.280 176.092 175.800 0.020 0.000 0.834 66 F CA -0.232 57.780 58.000 0.020 0.000 1.147 66 F CB -2.353 36.660 39.000 0.021 0.000 1.245 66 F HN 0.197 nan 8.300 nan 0.000 0.509 67 C N -0.035 119.311 119.300 0.076 0.000 2.889 67 C HA 0.809 5.283 4.460 0.022 0.000 0.307 67 C C -1.757 173.249 174.990 0.026 0.000 1.251 67 C CA -1.443 57.611 59.018 0.060 0.000 1.593 67 C CB 2.531 30.291 27.740 0.032 0.000 2.104 67 C HN 0.142 nan 8.230 nan 0.000 0.476 68 P HA 0.435 nan 4.420 nan 0.000 0.281 68 P C -2.917 174.377 177.300 -0.010 0.000 1.264 68 P CA -1.412 61.694 63.100 0.010 0.000 0.824 68 P CB 0.044 31.762 31.700 0.029 0.000 1.092 69 P HA 0.226 nan 4.420 nan 0.000 0.275 69 P C -0.466 176.830 177.300 -0.007 0.000 1.228 69 P CA -0.096 62.979 63.100 -0.042 0.000 0.786 69 P CB 0.222 31.870 31.700 -0.087 0.000 0.927 70 A N 4.617 127.439 122.820 0.003 0.000 2.322 70 A HA 0.388 4.721 4.320 0.022 0.000 0.269 70 A C -1.405 176.204 177.584 0.042 0.000 1.094 70 A CA -1.273 50.779 52.037 0.026 0.000 0.807 70 A CB -0.677 18.338 19.000 0.024 0.000 1.047 70 A HN 0.392 nan 8.150 nan 0.000 0.487 71 P HA -0.206 nan 4.420 nan 0.000 0.217 71 P C 0.536 177.897 177.300 0.103 0.000 1.162 71 P CA 1.737 64.899 63.100 0.104 0.000 0.901 71 P CB 0.144 31.903 31.700 0.099 0.000 0.793 72 D N -1.199 119.246 120.400 0.075 0.000 2.178 72 D HA -0.158 4.495 4.640 0.022 0.000 0.201 72 D C 2.072 178.412 176.300 0.067 0.000 0.980 72 D CA 1.020 55.062 54.000 0.070 0.000 0.842 72 D CB -0.455 40.376 40.800 0.051 0.000 0.948 72 D HN 0.354 nan 8.370 nan 0.000 0.472 73 Q N -0.078 119.752 119.800 0.051 0.000 2.079 73 Q HA -0.062 4.291 4.340 0.022 0.000 0.200 73 Q C 2.468 178.504 176.000 0.061 0.000 0.974 73 Q CA 0.715 56.543 55.803 0.042 0.000 0.840 73 Q CB 0.044 28.787 28.738 0.009 0.000 0.898 73 Q HN 0.361 nan 8.270 nan 0.000 0.430 74 I N 1.059 121.653 120.570 0.039 0.000 2.226 74 I HA -0.271 3.912 4.170 0.022 0.000 0.245 74 I C 1.632 177.808 176.117 0.099 0.000 1.100 74 I CA 0.986 62.290 61.300 0.007 0.000 1.374 74 I CB -0.317 37.591 38.000 -0.154 0.000 1.057 74 I HN 0.126 nan 8.210 nan 0.000 0.413 75 D N 0.568 121.055 120.400 0.145 0.000 2.149 75 D HA -0.203 4.450 4.640 0.022 0.000 0.198 75 D C 2.217 178.579 176.300 0.104 0.000 0.990 75 D CA 1.120 55.221 54.000 0.169 0.000 0.839 75 D CB -0.211 40.680 40.800 0.152 0.000 0.948 75 D HN 0.117 nan 8.370 nan 0.000 0.460 76 R N 0.197 120.750 120.500 0.087 0.000 2.075 76 R HA -0.098 4.256 4.340 0.022 0.000 0.232 76 R C 2.074 178.395 176.300 0.035 0.000 1.126 76 R CA 0.825 56.956 56.100 0.052 0.000 0.963 76 R CB -1.179 29.154 30.300 0.056 0.000 0.858 76 R HN 0.167 nan 8.270 nan 0.000 0.435 77 F N 0.311 120.225 119.950 -0.060 0.000 2.065 77 F HA -0.211 4.331 4.527 0.024 0.000 0.298 77 F C 1.891 177.645 175.800 -0.078 0.000 1.112 77 F CA 1.919 59.862 58.000 -0.096 0.000 1.212 77 F CB -0.841 38.095 39.000 -0.107 0.000 0.975 77 F HN -0.111 nan 8.300 nan 0.000 0.476 78 V N 0.589 120.375 119.914 -0.213 0.000 2.282 78 V HA -0.381 3.753 4.120 0.022 0.000 0.249 78 V C 2.530 178.540 176.094 -0.141 0.000 1.057 78 V CA 2.415 64.625 62.300 -0.150 0.000 1.032 78 V CB -0.949 30.956 31.823 0.136 0.000 0.645 78 V HN 0.495 nan 8.190 nan 0.000 0.447 79 Q N -0.677 119.066 119.800 -0.095 0.000 2.096 79 Q HA -0.202 4.152 4.340 0.022 0.000 0.204 79 Q C 2.242 178.132 176.000 -0.183 0.000 0.982 79 Q CA 2.014 57.764 55.803 -0.088 0.000 0.850 79 Q CB -0.176 28.534 28.738 -0.046 0.000 0.901 79 Q HN 0.648 nan 8.270 nan 0.000 0.422 80 I N -0.367 120.034 120.570 -0.281 0.000 2.226 80 I HA -0.275 3.908 4.170 0.022 0.000 0.245 80 I C 2.159 178.000 176.117 -0.460 0.000 1.100 80 I CA 0.840 61.894 61.300 -0.409 0.000 1.374 80 I CB -0.214 37.476 38.000 -0.517 0.000 1.057 80 I HN 0.089 nan 8.210 nan 0.000 0.413 81 V N 0.584 120.160 119.914 -0.563 0.000 2.358 81 V HA -0.268 3.865 4.120 0.022 0.000 0.246 81 V C 2.074 177.966 176.094 -0.337 0.000 1.047 81 V CA 1.866 63.808 62.300 -0.595 0.000 1.035 81 V CB -0.677 30.471 31.823 -1.124 0.000 0.658 81 V HN 0.384 nan 8.190 nan 0.000 0.452 82 D N 0.485 120.776 120.400 -0.182 0.000 2.097 82 D HA -0.194 4.460 4.640 0.022 0.000 0.195 82 D C 2.185 178.432 176.300 -0.087 0.000 0.989 82 D CA 1.814 55.788 54.000 -0.044 0.000 0.827 82 D CB -0.211 40.594 40.800 0.008 0.000 0.966 82 D HN 0.796 nan 8.370 nan 0.000 0.456 83 E N 1.101 121.220 120.200 -0.135 0.000 2.106 83 E HA -0.042 4.321 4.350 0.022 0.000 0.192 83 E C 2.027 178.530 176.600 -0.162 0.000 0.984 83 E CA 1.307 57.634 56.400 -0.122 0.000 0.806 83 E CB -0.357 29.271 29.700 -0.119 0.000 0.750 83 E HN 0.165 nan 8.360 nan 0.000 0.458 84 A N 1.560 124.204 122.820 -0.294 0.000 1.873 84 A HA -0.184 4.149 4.320 0.022 0.000 0.215 84 A C 1.986 179.488 177.584 -0.138 0.000 1.186 84 A CA 1.676 53.490 52.037 -0.371 0.000 0.616 84 A CB -0.686 17.935 19.000 -0.633 0.000 0.823 84 A HN 0.200 nan 8.150 nan 0.000 0.442 85 N N 0.510 119.142 118.700 -0.112 0.000 2.289 85 N HA -0.052 4.701 4.740 0.022 0.000 0.184 85 N C 1.672 177.172 175.510 -0.016 0.000 1.016 85 N CA 1.294 54.322 53.050 -0.036 0.000 0.872 85 N CB -0.518 37.958 38.487 -0.019 0.000 0.973 85 N HN 0.485 nan 8.380 nan 0.000 0.433 86 A N 0.813 123.616 122.820 -0.029 0.000 2.015 86 A HA -0.041 4.292 4.320 0.022 0.000 0.219 86 A C 1.973 179.557 177.584 -0.001 0.000 1.163 86 A CA 0.992 53.022 52.037 -0.012 0.000 0.646 86 A CB -0.187 18.802 19.000 -0.018 0.000 0.806 86 A HN 0.206 nan 8.150 nan 0.000 0.448 87 R N -1.311 119.190 120.500 0.002 0.000 2.334 87 R HA 0.247 4.601 4.340 0.022 0.000 0.220 87 R C 1.047 177.370 176.300 0.037 0.000 0.917 87 R CA 0.454 56.570 56.100 0.027 0.000 1.073 87 R CB -0.011 30.320 30.300 0.052 0.000 1.056 87 R HN 0.611 nan 8.270 nan 0.000 0.506 88 G N 1.582 110.398 108.800 0.028 0.000 2.160 88 G HA2 -0.299 3.674 3.960 0.022 0.000 0.251 88 G HA3 -0.299 3.674 3.960 0.022 0.000 0.251 88 G C -0.349 174.585 174.900 0.057 0.000 1.008 88 G CA 0.113 45.233 45.100 0.033 0.000 0.724 88 G HN 0.408 nan 8.290 nan 0.000 0.514 89 E N -0.233 120.013 120.200 0.076 0.000 2.212 89 E HA 0.688 5.051 4.350 0.022 0.000 0.268 89 E C 0.414 177.096 176.600 0.136 0.000 0.902 89 E CA -0.291 56.190 56.400 0.135 0.000 0.779 89 E CB 1.799 31.639 29.700 0.234 0.000 1.172 89 E HN 0.565 nan 8.360 nan 0.000 0.409 90 A N 2.009 124.947 122.820 0.197 0.000 2.286 90 A HA 0.573 4.907 4.320 0.022 0.000 0.286 90 A C -0.407 177.307 177.584 0.217 0.000 1.097 90 A CA -0.488 51.692 52.037 0.239 0.000 0.821 90 A CB 0.754 20.017 19.000 0.437 0.000 1.076 90 A HN 0.361 nan 8.150 nan 0.000 0.490 91 V N 0.272 120.275 119.914 0.148 0.000 2.680 91 V HA 0.732 4.865 4.120 0.022 0.000 0.309 91 V C 0.623 176.771 176.094 0.091 0.000 1.052 91 V CA -0.127 62.242 62.300 0.115 0.000 0.908 91 V CB 1.915 33.723 31.823 -0.025 0.000 1.001 91 V HN 1.223 nan 8.190 nan 0.000 0.431 92 G N 1.263 110.138 108.800 0.125 0.000 2.452 92 G HA2 0.626 4.600 3.960 0.022 0.000 0.324 92 G HA3 0.626 4.600 3.960 0.022 0.000 0.324 92 G C -1.527 173.454 174.900 0.134 0.000 1.214 92 G CA -0.645 44.512 45.100 0.094 0.000 0.947 92 G HN 0.726 nan 8.290 nan 0.000 0.478 93 V N 2.772 122.736 119.914 0.084 0.000 2.588 93 V HA 0.828 4.961 4.120 0.022 0.000 0.304 93 V C -0.821 175.285 176.094 0.019 0.000 1.042 93 V CA -0.768 61.563 62.300 0.050 0.000 0.877 93 V CB 1.499 33.314 31.823 -0.013 0.000 0.996 93 V HN 1.179 nan 8.190 nan 0.000 0.425 94 H N 5.045 124.090 119.070 -0.042 0.000 2.928 94 H HA 0.885 5.456 4.556 0.024 0.000 0.371 94 H C -0.182 175.101 175.328 -0.075 0.000 1.186 94 H CA -0.058 55.948 56.048 -0.069 0.000 1.134 94 H CB 1.558 31.298 29.762 -0.037 0.000 1.824 94 H HN 0.934 nan 8.280 nan 0.000 0.554 95 C N 0.517 119.795 119.300 -0.038 0.000 3.832 95 C HA 0.929 5.402 4.460 0.022 0.000 0.330 95 C C 1.903 176.968 174.990 0.124 0.000 4.417 95 C CA 0.140 59.112 59.018 -0.076 0.000 1.552 95 C CB 0.869 28.540 27.740 -0.115 0.000 5.028 95 C HN 1.012 nan 8.230 nan 0.000 0.530 96 A N 0.128 122.967 122.820 0.032 0.000 1.855 96 A HA 0.278 4.611 4.320 0.022 0.000 0.213 96 A C 1.903 179.509 177.584 0.037 0.000 1.195 96 A CA 1.553 53.617 52.037 0.046 0.000 0.610 96 A CB -0.745 18.264 19.000 0.014 0.000 0.837 96 A HN 0.776 nan 8.150 nan 0.000 0.444 97 L N -1.897 119.349 121.223 0.038 0.000 2.638 97 L HA 0.306 4.660 4.340 0.022 0.000 0.232 97 L C 1.531 178.280 176.870 -0.202 0.000 1.099 97 L CA 0.503 55.362 54.840 0.032 0.000 0.883 97 L CB 0.207 42.402 42.059 0.225 0.000 1.136 97 L HN 0.582 nan 8.230 nan 0.000 0.492 98 G N -0.146 108.541 108.800 -0.188 0.000 2.136 98 G HA2 -0.316 3.658 3.960 0.022 0.000 0.242 98 G HA3 -0.316 3.658 3.960 0.022 0.000 0.242 98 G C 0.349 174.965 174.900 -0.473 0.000 0.989 98 G CA 0.489 45.383 45.100 -0.345 0.000 0.682 98 G HN 0.281 nan 8.290 nan 0.000 0.522 99 F N -0.184 119.757 119.950 -0.016 0.000 2.549 99 F HA 0.370 4.910 4.527 0.020 0.000 0.275 99 F C 2.491 178.280 175.800 -0.018 0.000 0.990 99 F CA 1.095 59.086 58.000 -0.015 0.000 1.274 99 F CB -0.685 38.317 39.000 0.003 0.000 1.064 99 F HN 0.189 nan 8.300 nan 0.000 0.715 100 G N 0.410 109.319 108.800 0.182 0.000 2.654 100 G HA2 -0.079 3.895 3.960 0.022 0.000 0.215 100 G HA3 -0.079 3.895 3.960 0.022 0.000 0.215 100 G C 1.630 176.538 174.900 0.012 0.000 1.310 100 G CA 0.302 45.460 45.100 0.098 0.000 0.866 100 G HN 0.082 nan 8.290 nan 0.000 0.558 101 R N -0.298 120.184 120.500 -0.031 0.000 2.091 101 R HA -0.036 4.317 4.340 0.022 0.000 0.238 101 R C 2.888 179.093 176.300 -0.158 0.000 1.136 101 R CA 1.800 57.841 56.100 -0.099 0.000 0.959 101 R CB -0.724 29.502 30.300 -0.124 0.000 0.856 101 R HN 0.322 nan 8.270 nan 0.000 0.437 102 T N -0.162 114.304 114.554 -0.147 0.000 2.674 102 T HA -0.119 4.245 4.350 0.022 0.000 0.265 102 T C 1.933 176.535 174.700 -0.162 0.000 1.039 102 T CA 1.527 63.514 62.100 -0.189 0.000 1.150 102 T CB -0.613 68.157 68.868 -0.163 0.000 0.864 102 T HN 0.550 nan 8.240 nan 0.000 0.427 103 G N 1.392 110.145 108.800 -0.080 0.000 2.442 103 G HA2 -0.153 3.821 3.960 0.022 0.000 0.219 103 G HA3 -0.153 3.821 3.960 0.022 0.000 0.219 103 G C 0.983 175.846 174.900 -0.062 0.000 1.141 103 G CA 1.055 46.133 45.100 -0.035 0.000 0.763 103 G HN 0.449 nan 8.290 nan 0.000 0.554 107 A N -0.243 122.587 122.820 0.016 0.000 1.933 107 A HA -0.195 4.139 4.320 0.022 0.000 0.218 107 A C 2.126 179.730 177.584 0.033 0.000 1.175 107 A CA 2.123 54.168 52.037 0.014 0.000 0.628 107 A CB -0.983 18.002 19.000 -0.025 0.000 0.814 107 A HN 0.575 nan 8.150 nan 0.000 0.444 108 C N -2.555 116.740 119.300 -0.009 0.000 2.435 108 C HA -0.055 4.419 4.460 0.022 0.000 0.279 108 C C 2.428 177.469 174.990 0.085 0.000 1.321 108 C CA 0.991 59.956 59.018 -0.088 0.000 1.752 108 C CB -1.499 25.927 27.740 -0.523 0.000 1.959 108 C HN 0.720 nan 8.230 nan 0.000 0.500 109 Y N 0.771 121.130 120.300 0.098 0.000 2.314 109 Y HA -0.053 4.510 4.550 0.021 0.000 0.293 109 Y C 2.057 178.022 175.900 0.108 0.000 1.129 109 Y CA 1.220 59.397 58.100 0.128 0.000 1.201 109 Y CB -0.315 38.239 38.460 0.157 0.000 0.999 109 Y HN 0.139 nan 8.280 nan 0.000 0.541 110 L N -1.296 119.986 121.223 0.099 0.000 2.093 110 L HA -0.175 4.178 4.340 0.022 0.000 0.208 110 L C 2.442 179.304 176.870 -0.013 0.000 1.085 110 L CA 1.131 55.983 54.840 0.020 0.000 0.755 110 L CB -1.125 40.959 42.059 0.041 0.000 0.904 110 L HN 0.060 nan 8.230 nan 0.000 0.435 111 V N -0.299 119.649 119.914 0.057 0.000 2.261 111 V HA -0.280 3.854 4.120 0.022 0.000 0.246 111 V C 2.680 178.828 176.094 0.091 0.000 1.047 111 V CA 1.773 64.132 62.300 0.099 0.000 1.015 111 V CB -0.552 31.430 31.823 0.265 0.000 0.642 111 V HN 0.447 nan 8.190 nan 0.000 0.446 112 K N 0.243 120.724 120.400 0.136 0.000 2.001 112 K HA -0.204 4.129 4.320 0.022 0.000 0.208 112 K C 2.157 178.657 176.600 -0.167 0.000 1.048 112 K CA 2.169 58.469 56.287 0.021 0.000 0.932 112 K CB -0.118 32.453 32.500 0.118 0.000 0.715 112 K HN 0.451 nan 8.250 nan 0.000 0.437 113 E N -0.006 119.959 120.200 -0.391 0.000 2.170 113 E HA -0.002 4.361 4.350 0.022 0.000 0.191 113 E C 1.385 177.879 176.600 -0.176 0.000 0.981 113 E CA 0.800 56.968 56.400 -0.387 0.000 0.830 113 E CB 0.279 29.530 29.700 -0.748 0.000 0.775 113 E HN 0.071 nan 8.360 nan 0.000 0.470 114 R N -0.886 119.539 120.500 -0.126 0.000 2.432 114 R HA 0.273 4.627 4.340 0.022 0.000 0.260 114 R C 0.728 177.004 176.300 -0.041 0.000 0.935 114 R CA 0.547 56.611 56.100 -0.060 0.000 1.080 114 R CB 0.433 30.713 30.300 -0.034 0.000 1.155 114 R HN 0.251 nan 8.270 nan 0.000 0.531 115 G N 1.868 110.646 108.800 -0.037 0.000 2.203 115 G HA2 -0.281 3.692 3.960 0.022 0.000 0.263 115 G HA3 -0.281 3.692 3.960 0.022 0.000 0.263 115 G C 0.216 175.110 174.900 -0.010 0.000 1.012 115 G CA 0.355 45.450 45.100 -0.008 0.000 0.749 115 G HN 0.218 nan 8.290 nan 0.000 0.512 116 L N -0.032 121.164 121.223 -0.045 0.000 2.436 116 L HA 0.603 4.956 4.340 0.022 0.000 0.265 116 L C 1.235 177.954 176.870 -0.252 0.000 1.168 116 L CA -0.297 54.479 54.840 -0.108 0.000 0.815 116 L CB 0.878 42.876 42.059 -0.101 0.000 1.109 116 L HN 0.301 nan 8.230 nan 0.000 0.462 117 A N 1.675 124.266 122.820 -0.381 0.000 2.386 117 A HA 0.477 4.810 4.320 0.022 0.000 0.248 117 A C 1.154 178.275 177.584 -0.773 0.000 1.082 117 A CA 0.320 51.845 52.037 -0.854 0.000 0.789 117 A CB 0.698 19.378 19.000 -0.533 0.000 1.025 117 A HN 0.956 nan 8.150 nan 0.000 0.490 118 A N 2.028 124.188 122.820 -1.101 0.000 1.903 118 A HA -0.049 4.284 4.320 0.022 0.000 0.219 118 A C 2.302 179.456 177.584 -0.716 0.000 1.191 118 A CA 2.679 54.168 52.037 -0.913 0.000 0.638 118 A CB -1.495 16.597 19.000 -1.514 0.000 0.823 118 A HN 1.535 nan 8.150 nan 0.000 0.451 119 G N -0.371 108.060 108.800 -0.615 0.000 2.476 119 G HA2 -0.287 3.686 3.960 0.022 0.000 0.218 119 G HA3 -0.287 3.686 3.960 0.022 0.000 0.218 119 G C 1.160 175.976 174.900 -0.140 0.000 1.164 119 G CA 1.271 46.258 45.100 -0.189 0.000 0.768 119 G HN 0.517 nan 8.290 nan 0.000 0.560 120 D N 0.884 121.182 120.400 -0.170 0.000 2.178 120 D HA 0.023 4.677 4.640 0.022 0.000 0.202 120 D C 2.767 179.005 176.300 -0.104 0.000 0.974 120 D CA 1.021 54.954 54.000 -0.111 0.000 0.841 120 D CB -0.270 40.465 40.800 -0.108 0.000 0.953 120 D HN 0.336 nan 8.370 nan 0.000 0.478 121 A N 0.887 123.616 122.820 -0.152 0.000 1.898 121 A HA -0.086 4.247 4.320 0.022 0.000 0.216 121 A C 2.329 179.872 177.584 -0.069 0.000 1.181 121 A CA 0.646 52.622 52.037 -0.102 0.000 0.620 121 A CB -0.580 18.347 19.000 -0.121 0.000 0.819 121 A HN 0.148 nan 8.150 nan 0.000 0.442 122 I N -0.299 120.216 120.570 -0.091 0.000 2.315 122 I HA -0.246 3.938 4.170 0.022 0.000 0.248 122 I C 2.921 179.031 176.117 -0.012 0.000 1.117 122 I CA 0.937 62.212 61.300 -0.041 0.000 1.404 122 I CB -0.270 37.714 38.000 -0.027 0.000 1.071 122 I HN 0.362 nan 8.210 nan 0.000 0.419 123 A N 0.368 123.177 122.820 -0.018 0.000 1.898 123 A HA -0.238 4.096 4.320 0.022 0.000 0.216 123 A C 2.213 179.799 177.584 0.002 0.000 1.181 123 A CA 1.823 53.859 52.037 -0.002 0.000 0.620 123 A CB -0.458 18.538 19.000 -0.006 0.000 0.819 123 A HN 0.352 nan 8.150 nan 0.000 0.442 124 E N 0.187 120.384 120.200 -0.005 0.000 2.077 124 E HA -0.137 4.226 4.350 0.022 0.000 0.193 124 E C 1.745 178.356 176.600 0.018 0.000 0.989 124 E CA 1.143 57.546 56.400 0.006 0.000 0.800 124 E CB -0.249 29.452 29.700 0.002 0.000 0.746 124 E HN 0.455 nan 8.360 nan 0.000 0.452 125 I N 0.600 121.181 120.570 0.018 0.000 2.226 125 I HA -0.195 3.989 4.170 0.022 0.000 0.245 125 I C 2.291 178.433 176.117 0.043 0.000 1.100 125 I CA 1.282 62.599 61.300 0.029 0.000 1.374 125 I CB -0.979 37.035 38.000 0.023 0.000 1.057 125 I HN 0.159 nan 8.210 nan 0.000 0.413 126 R N -0.040 120.483 120.500 0.037 0.000 2.115 126 R HA -0.130 4.223 4.340 0.022 0.000 0.230 126 R C 2.394 178.718 176.300 0.039 0.000 1.111 126 R CA 0.895 57.020 56.100 0.042 0.000 0.976 126 R CB -0.227 30.089 30.300 0.028 0.000 0.870 126 R HN 0.309 nan 8.270 nan 0.000 0.445 127 R N 0.830 121.348 120.500 0.031 0.000 2.062 127 R HA -0.055 4.299 4.340 0.022 0.000 0.229 127 R C 2.116 178.438 176.300 0.037 0.000 1.128 127 R CA 1.136 57.253 56.100 0.028 0.000 0.960 127 R CB -0.100 30.213 30.300 0.021 0.000 0.855 127 R HN 0.165 nan 8.270 nan 0.000 0.432 128 L N -0.018 121.229 121.223 0.039 0.000 2.056 128 L HA -0.064 4.289 4.340 0.022 0.000 0.207 128 L C 0.804 177.705 176.870 0.051 0.000 1.078 128 L CA 1.225 56.090 54.840 0.041 0.000 0.749 128 L CB -0.028 42.052 42.059 0.035 0.000 0.901 128 L HN 0.072 nan 8.230 nan 0.000 0.433 129 R N -0.304 120.240 120.500 0.073 0.000 2.494 129 R HA 0.282 4.636 4.340 0.022 0.000 0.284 129 R C -2.472 173.943 176.300 0.191 0.000 1.525 129 R CA -1.827 54.356 56.100 0.138 0.000 1.460 129 R CB 0.724 31.090 30.300 0.110 0.000 1.134 129 R HN -0.086 nan 8.270 nan 0.000 0.592 130 P HA -0.052 nan 4.420 nan 0.000 0.260 130 P C 0.788 178.053 177.300 -0.059 0.000 1.172 130 P CA 1.219 64.344 63.100 0.041 0.000 0.760 130 P CB 0.797 32.509 31.700 0.020 0.000 0.773 131 G N 1.604 110.327 108.800 -0.128 0.000 2.211 131 G HA2 -0.192 3.782 3.960 0.022 0.000 0.201 131 G HA3 -0.192 3.782 3.960 0.022 0.000 0.201 131 G C 0.395 175.180 174.900 -0.192 0.000 0.997 131 G CA -0.246 44.641 45.100 -0.356 0.000 0.652 131 G HN 0.539 nan 8.290 nan 0.000 0.500 132 S N 0.134 115.889 115.700 0.092 0.000 2.593 132 S HA 0.528 5.012 4.470 0.022 0.000 0.269 132 S C 1.256 175.910 174.600 0.090 0.000 1.334 132 S CA 0.300 58.619 58.200 0.199 0.000 1.015 132 S CB 0.436 63.754 63.200 0.196 0.000 0.912 132 S HN 1.119 nan 8.310 nan 0.000 0.541 133 I N 0.109 120.733 120.570 0.091 0.000 6.347 133 I HA -0.302 3.881 4.170 0.022 0.000 0.126 133 I C 1.439 177.588 176.117 0.054 0.000 1.576 133 I CA 0.534 61.870 61.300 0.059 0.000 2.463 133 I CB -1.665 36.360 38.000 0.042 0.000 2.990 133 I HN 0.843 nan 8.210 nan 0.000 0.281 134 E N 0.532 120.763 120.200 0.052 0.000 2.208 134 E HA -0.061 4.302 4.350 0.022 0.000 0.193 134 E C 1.067 177.703 176.600 0.061 0.000 0.988 134 E CA 1.013 57.435 56.400 0.038 0.000 0.828 134 E CB -0.025 29.683 29.700 0.013 0.000 0.763 134 E HN 0.716 nan 8.360 nan 0.000 0.478 135 T N -2.912 111.689 114.554 0.079 0.000 2.918 135 T HA 0.114 4.477 4.350 0.022 0.000 0.283 135 T C 0.543 175.322 174.700 0.132 0.000 1.001 135 T CA -0.781 61.384 62.100 0.108 0.000 1.041 135 T CB 1.211 70.147 68.868 0.112 0.000 1.028 135 T HN 0.179 nan 8.240 nan 0.000 0.511 136 Y N 1.125 121.447 120.300 0.037 0.000 2.163 136 Y HA -0.040 4.521 4.550 0.018 0.000 0.288 136 Y C 2.518 178.449 175.900 0.052 0.000 1.136 136 Y CA 1.858 59.979 58.100 0.036 0.000 1.147 136 Y CB -0.205 38.265 38.460 0.016 0.000 0.987 136 Y HN 0.829 nan 8.280 nan 0.000 0.509 137 E N -0.113 120.190 120.200 0.173 0.000 2.118 137 E HA -0.283 4.080 4.350 0.022 0.000 0.195 137 E C 2.066 178.680 176.600 0.023 0.000 0.992 137 E CA 1.605 58.060 56.400 0.091 0.000 0.804 137 E CB -0.163 29.611 29.700 0.123 0.000 0.741 137 E HN 0.691 nan 8.360 nan 0.000 0.458 138 Q N 0.516 120.337 119.800 0.036 0.000 2.046 138 Q HA -0.165 4.188 4.340 0.022 0.000 0.200 138 Q C 2.042 178.052 176.000 0.016 0.000 0.975 138 Q CA 1.272 57.090 55.803 0.025 0.000 0.836 138 Q CB -0.017 28.745 28.738 0.039 0.000 0.896 138 Q HN 0.319 nan 8.270 nan 0.000 0.428 139 E N 0.880 121.080 120.200 -0.001 0.000 2.077 139 E HA -0.217 4.146 4.350 0.022 0.000 0.193 139 E C 1.907 178.572 176.600 0.108 0.000 0.989 139 E CA 0.990 57.423 56.400 0.056 0.000 0.800 139 E CB -0.083 29.624 29.700 0.012 0.000 0.746 139 E HN 0.185 nan 8.360 nan 0.000 0.452 140 K N 1.082 121.416 120.400 -0.111 0.000 2.044 140 K HA -0.211 4.123 4.320 0.022 0.000 0.210 140 K C 2.184 178.837 176.600 0.088 0.000 1.049 140 K CA 1.392 57.630 56.287 -0.082 0.000 0.927 140 K CB -0.176 32.210 32.500 -0.189 0.000 0.713 140 K HN 0.108 nan 8.250 nan 0.000 0.443 141 A N 0.597 123.455 122.820 0.064 0.000 1.908 141 A HA -0.138 4.196 4.320 0.022 0.000 0.218 141 A C 2.243 179.908 177.584 0.135 0.000 1.181 141 A CA 1.928 54.015 52.037 0.085 0.000 0.627 141 A CB -0.681 18.339 19.000 0.034 0.000 0.818 141 A HN 0.201 nan 8.150 nan 0.000 0.445 142 V N -1.582 118.399 119.914 0.112 0.000 2.358 142 V HA -0.212 3.922 4.120 0.022 0.000 0.246 142 V C 2.283 178.456 176.094 0.132 0.000 1.047 142 V CA 1.932 64.289 62.300 0.095 0.000 1.035 142 V CB -1.033 30.774 31.823 -0.026 0.000 0.658 142 V HN 0.530 nan 8.190 nan 0.000 0.452 143 F N 0.559 120.567 119.950 0.098 0.000 2.102 143 F HA -0.198 4.341 4.527 0.020 0.000 0.298 143 F C 2.698 178.598 175.800 0.165 0.000 1.105 143 F CA 1.867 59.945 58.000 0.130 0.000 1.239 143 F CB -0.428 38.600 39.000 0.046 0.000 0.991 143 F HN 0.140 nan 8.300 nan 0.000 0.474 144 Q N -1.215 118.766 119.800 0.302 0.000 2.224 144 Q HA -0.199 4.154 4.340 0.022 0.000 0.203 144 Q C 2.075 178.185 176.000 0.184 0.000 0.970 144 Q CA 1.343 57.266 55.803 0.200 0.000 0.865 144 Q CB -0.412 28.418 28.738 0.153 0.000 0.922 144 Q HN 0.450 nan 8.270 nan 0.000 0.445 145 F N 0.326 120.333 119.950 0.095 0.000 2.113 145 F HA -0.248 4.291 4.527 0.021 0.000 0.297 145 F C 2.141 177.994 175.800 0.089 0.000 1.103 145 F CA 1.169 59.213 58.000 0.075 0.000 1.248 145 F CB -0.440 38.602 39.000 0.070 0.000 0.999 145 F HN 0.056 nan 8.300 nan 0.000 0.475 146 Y N 1.547 121.815 120.300 -0.052 0.000 2.165 146 Y HA -0.271 4.291 4.550 0.021 0.000 0.286 146 Y C 2.428 178.233 175.900 -0.159 0.000 1.155 146 Y CA 2.208 60.214 58.100 -0.157 0.000 1.164 146 Y CB -0.982 37.413 38.460 -0.108 0.000 0.978 146 Y HN 0.265 nan 8.280 nan 0.000 0.513 147 Q N 0.014 119.707 119.800 -0.178 0.000 2.135 147 Q HA -0.218 4.135 4.340 0.022 0.000 0.204 147 Q C 1.864 177.708 176.000 -0.260 0.000 0.981 147 Q CA 1.969 57.626 55.803 -0.243 0.000 0.856 147 Q CB -0.254 28.456 28.738 -0.047 0.000 0.902 147 Q HN 0.640 nan 8.270 nan 0.000 0.425 148 R N -0.771 119.585 120.500 -0.240 0.000 2.388 148 R HA 0.152 4.505 4.340 0.022 0.000 0.247 148 R C 0.698 176.796 176.300 -0.336 0.000 0.931 148 R CA 0.517 56.478 56.100 -0.230 0.000 1.082 148 R CB 0.428 30.643 30.300 -0.141 0.000 1.135 148 R HN -0.081 nan 8.270 nan 0.000 0.525 149 T N -0.578 113.710 114.554 -0.443 0.000 2.964 149 T HA 0.114 4.478 4.350 0.022 0.000 0.249 149 T C -0.205 174.309 174.700 -0.309 0.000 1.000 149 T CA -0.200 61.641 62.100 -0.431 0.000 0.992 149 T CB 0.296 68.784 68.868 -0.634 0.000 1.087 149 T HN 0.279 nan 8.240 nan 0.000 0.489 150 K N 0.000 120.152 120.400 -0.413 0.000 2.780 150 K HA 0.000 4.333 4.320 0.022 0.000 0.191 150 K CA 0.000 56.050 56.287 -0.395 0.000 0.838 150 K CB 0.000 32.364 32.500 -0.226 0.000 1.064 150 K HN 0.000 nan 8.250 nan 0.000 0.543