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 2xi5_1_D DATA FIRST_RESID 0 DATA SEQUENCE GMDYQEYQQF LARINTARDA CVAKDIDVDL LMARHDYFGR ELCKSLNIEY DATA SEQUENCE RNDVPFIDII LDIRPEVDPL TIDAPHITPD NYLYINNVLY IIDYKVSVSN DATA SEQUENCE ESSVITYDKY YELTRDISDR LSIPIEIVII RIDPVSRDLH INSDRFKELY DATA SEQUENCE PTIVVDINFN QFFDLKQLLY EKFGDDEEFL LKVA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.751 174.900 -0.249 0.000 0.946 0 G CA 0.000 45.067 45.100 -0.056 0.000 0.502 1 M N 0.994 120.303 119.600 -0.485 0.000 2.252 1 M HA 0.284 4.763 4.480 -0.000 0.000 0.333 1 M C -0.072 176.182 176.300 -0.078 0.000 1.111 1 M CA -0.128 54.959 55.300 -0.354 0.000 1.140 1 M CB 0.604 32.979 32.600 -0.375 0.000 1.538 1 M HN 0.515 nan 8.290 nan 0.000 0.448 2 D N 2.395 122.789 120.400 -0.010 0.000 2.472 2 D HA -0.098 4.542 4.640 -0.000 0.000 0.237 2 D C 0.387 176.773 176.300 0.142 0.000 1.141 2 D CA 0.349 54.355 54.000 0.011 0.000 0.875 2 D CB 0.493 41.316 40.800 0.039 0.000 1.192 2 D HN 0.652 nan 8.370 nan 0.000 0.450 3 Y N 1.661 121.959 120.300 -0.003 0.000 2.224 3 Y HA -0.181 4.368 4.550 -0.000 0.000 0.289 3 Y C 2.445 178.381 175.900 0.060 0.000 1.146 3 Y CA 0.909 59.011 58.100 0.004 0.000 1.182 3 Y CB -0.683 37.761 38.460 -0.025 0.000 0.983 3 Y HN 0.579 nan 8.280 nan 0.000 0.524 4 Q N 0.320 120.244 119.800 0.206 0.000 2.124 4 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 4 Q C 2.171 178.232 176.000 0.101 0.000 0.977 4 Q CA 1.833 57.710 55.803 0.123 0.000 0.850 4 Q CB -0.107 28.675 28.738 0.073 0.000 0.901 4 Q HN 0.592 nan 8.270 nan 0.000 0.429 5 E N -0.831 119.442 120.200 0.121 0.000 2.072 5 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 5 E C 1.760 178.479 176.600 0.198 0.000 0.985 5 E CA 1.013 57.479 56.400 0.109 0.000 0.801 5 E CB -0.220 29.577 29.700 0.161 0.000 0.750 5 E HN 0.496 nan 8.360 nan 0.000 0.452 6 Y N 1.294 121.657 120.300 0.106 0.000 2.181 6 Y HA -0.243 4.307 4.550 -0.000 0.000 0.288 6 Y C 2.241 178.196 175.900 0.092 0.000 1.146 6 Y CA 2.000 60.159 58.100 0.099 0.000 1.164 6 Y CB 0.081 38.548 38.460 0.012 0.000 0.982 6 Y HN 0.072 nan 8.280 nan 0.000 0.515 7 Q N -0.404 119.554 119.800 0.263 0.000 2.167 7 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 7 Q C 2.254 178.273 176.000 0.031 0.000 0.970 7 Q CA 1.572 57.464 55.803 0.149 0.000 0.855 7 Q CB -0.098 28.710 28.738 0.117 0.000 0.911 7 Q HN 0.629 nan 8.270 nan 0.000 0.438 8 Q N -0.448 119.336 119.800 -0.026 0.000 2.084 8 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 8 Q C 1.656 177.550 176.000 -0.177 0.000 0.978 8 Q CA 1.317 57.037 55.803 -0.138 0.000 0.844 8 Q CB -0.022 28.569 28.738 -0.247 0.000 0.898 8 Q HN 0.296 nan 8.270 nan 0.000 0.426 9 F N -0.008 119.892 119.950 -0.083 0.000 2.134 9 F HA -0.196 4.330 4.527 -0.000 0.000 0.299 9 F C 2.026 177.736 175.800 -0.151 0.000 1.097 9 F CA 0.732 58.656 58.000 -0.127 0.000 1.264 9 F CB -0.535 38.345 39.000 -0.200 0.000 1.001 9 F HN 0.096 nan 8.300 nan 0.000 0.479 10 L N 0.122 121.329 121.223 -0.026 0.000 2.012 10 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 10 L C 2.462 179.333 176.870 0.001 0.000 1.073 10 L CA 1.952 56.760 54.840 -0.053 0.000 0.748 10 L CB -1.157 40.878 42.059 -0.041 0.000 0.891 10 L HN 0.086 nan 8.230 nan 0.000 0.431 11 A N -0.636 122.185 122.820 0.001 0.000 1.877 11 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 11 A C 2.399 179.986 177.584 0.006 0.000 1.186 11 A CA 1.874 53.911 52.037 0.001 0.000 0.620 11 A CB -0.530 18.463 19.000 -0.011 0.000 0.822 11 A HN 0.473 nan 8.150 nan 0.000 0.443 12 R N -0.611 119.891 120.500 0.004 0.000 2.081 12 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 12 R C 2.018 178.344 176.300 0.042 0.000 1.131 12 R CA 1.566 57.677 56.100 0.018 0.000 0.960 12 R CB -0.495 29.817 30.300 0.020 0.000 0.856 12 R HN 0.565 nan 8.270 nan 0.000 0.436 13 I N 1.064 121.668 120.570 0.057 0.000 2.226 13 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 13 I C 2.462 178.623 176.117 0.073 0.000 1.100 13 I CA 1.166 62.508 61.300 0.070 0.000 1.374 13 I CB -0.421 37.612 38.000 0.056 0.000 1.057 13 I HN 0.315 nan 8.210 nan 0.000 0.413 14 N N 0.312 119.035 118.700 0.039 0.000 2.244 14 N HA -0.148 4.592 4.740 -0.000 0.000 0.183 14 N C 1.563 177.087 175.510 0.022 0.000 1.016 14 N CA 1.787 54.850 53.050 0.022 0.000 0.866 14 N CB 0.178 38.672 38.487 0.011 0.000 0.980 14 N HN 0.308 nan 8.380 nan 0.000 0.430 15 T N 0.386 114.957 114.554 0.029 0.000 3.014 15 T HA 0.202 4.552 4.350 -0.000 0.000 0.263 15 T C 0.867 175.597 174.700 0.049 0.000 1.078 15 T CA 0.198 62.314 62.100 0.026 0.000 1.135 15 T CB -0.070 68.809 68.868 0.018 0.000 0.895 15 T HN 0.346 nan 8.240 nan 0.000 0.480 16 A N 1.885 124.758 122.820 0.088 0.000 2.540 16 A HA 0.258 4.578 4.320 -0.000 0.000 0.239 16 A C 1.006 178.734 177.584 0.240 0.000 1.061 16 A CA 0.039 52.171 52.037 0.158 0.000 0.758 16 A CB 0.121 19.223 19.000 0.170 0.000 0.991 16 A HN 0.510 nan 8.150 nan 0.000 0.502 17 R N 0.795 121.426 120.500 0.218 0.000 2.541 17 R HA 0.191 4.531 4.340 -0.000 0.000 0.332 17 R C -0.953 175.498 176.300 0.253 0.000 0.951 17 R CA -0.160 56.036 56.100 0.161 0.000 1.136 17 R CB 0.804 31.135 30.300 0.052 0.000 1.449 17 R HN 0.728 nan 8.270 nan 0.000 0.531 18 D N -0.182 120.389 120.400 0.285 0.000 2.738 18 D HA 0.265 4.905 4.640 -0.000 0.000 0.237 18 D C 0.278 176.618 176.300 0.068 0.000 1.123 18 D CA -0.299 53.814 54.000 0.189 0.000 0.856 18 D CB 2.157 43.008 40.800 0.084 0.000 1.552 18 D HN -0.060 nan 8.370 nan 0.000 0.480 19 A N 0.949 123.822 122.820 0.089 0.000 1.917 19 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 19 A C 2.233 179.811 177.584 -0.010 0.000 1.182 19 A CA 2.061 54.117 52.037 0.031 0.000 0.633 19 A CB -0.963 18.136 19.000 0.164 0.000 0.819 19 A HN 0.811 nan 8.150 nan 0.000 0.448 20 C N -2.058 117.244 119.300 0.004 0.000 2.440 20 C HA 0.070 4.530 4.460 -0.000 0.000 0.278 20 C C 2.357 177.329 174.990 -0.030 0.000 1.295 20 C CA 0.693 59.712 59.018 0.002 0.000 1.738 20 C CB -1.561 26.186 27.740 0.011 0.000 1.987 20 C HN 0.305 nan 8.230 nan 0.000 0.492 21 V N 2.284 122.160 119.914 -0.064 0.000 2.358 21 V HA -0.099 4.021 4.120 -0.000 0.000 0.246 21 V C 3.225 179.221 176.094 -0.163 0.000 1.047 21 V CA 2.263 64.516 62.300 -0.078 0.000 1.035 21 V CB -1.435 30.358 31.823 -0.051 0.000 0.658 21 V HN 0.676 nan 8.190 nan 0.000 0.452 22 A N -0.077 122.508 122.820 -0.392 0.000 1.902 22 A HA -0.249 4.070 4.320 -0.000 0.000 0.217 22 A C 2.238 179.721 177.584 -0.168 0.000 1.181 22 A CA 2.254 53.890 52.037 -0.668 0.000 0.623 22 A CB -0.444 17.369 19.000 -1.977 0.000 0.818 22 A HN 0.460 nan 8.150 nan 0.000 0.443 23 K N 0.033 120.461 120.400 0.047 0.000 2.057 23 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 23 K C 1.367 178.006 176.600 0.065 0.000 1.050 23 K CA 1.577 57.945 56.287 0.136 0.000 0.935 23 K CB -0.289 32.249 32.500 0.064 0.000 0.715 23 K HN 0.349 nan 8.250 nan 0.000 0.439 24 D N 0.241 120.659 120.400 0.030 0.000 2.182 24 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 24 D C 1.737 178.085 176.300 0.079 0.000 0.986 24 D CA 1.080 55.106 54.000 0.043 0.000 0.847 24 D CB -0.054 40.763 40.800 0.028 0.000 0.942 24 D HN 0.269 nan 8.370 nan 0.000 0.467 25 I N 0.490 121.101 120.570 0.069 0.000 2.163 25 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 25 I C 2.166 178.367 176.117 0.140 0.000 1.081 25 I CA 1.003 62.388 61.300 0.140 0.000 1.353 25 I CB -0.200 37.851 38.000 0.086 0.000 1.054 25 I HN -0.096 nan 8.210 nan 0.000 0.407 26 D N 0.899 121.369 120.400 0.117 0.000 2.126 26 D HA -0.183 4.457 4.640 -0.000 0.000 0.190 26 D C 2.173 178.531 176.300 0.096 0.000 1.001 26 D CA 1.595 55.682 54.000 0.145 0.000 0.841 26 D CB -0.115 40.818 40.800 0.221 0.000 0.949 26 D HN 0.093 nan 8.370 nan 0.000 0.446 27 V N 0.775 120.742 119.914 0.088 0.000 2.343 27 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 27 V C 1.982 178.131 176.094 0.092 0.000 1.051 27 V CA 1.974 64.314 62.300 0.066 0.000 1.036 27 V CB -0.503 31.351 31.823 0.052 0.000 0.654 27 V HN 0.158 nan 8.190 nan 0.000 0.451 28 D N -0.195 120.299 120.400 0.156 0.000 2.178 28 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 28 D C 1.974 178.453 176.300 0.298 0.000 0.974 28 D CA 0.776 54.932 54.000 0.260 0.000 0.841 28 D CB -0.158 40.855 40.800 0.355 0.000 0.953 28 D HN 0.208 nan 8.370 nan 0.000 0.478 29 L N 0.611 121.890 121.223 0.093 0.000 2.017 29 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 29 L C 2.350 179.195 176.870 -0.041 0.000 1.073 29 L CA 1.198 55.937 54.840 -0.168 0.000 0.745 29 L CB -0.927 40.989 42.059 -0.240 0.000 0.894 29 L HN 0.081 nan 8.230 nan 0.000 0.432 30 L N -1.925 119.274 121.223 -0.040 0.000 2.083 30 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 30 L C 2.456 179.297 176.870 -0.049 0.000 1.083 30 L CA 1.084 55.867 54.840 -0.095 0.000 0.752 30 L CB -0.483 41.537 42.059 -0.065 0.000 0.899 30 L HN 0.310 nan 8.230 nan 0.000 0.433 31 M N 0.013 119.634 119.600 0.035 0.000 2.200 31 M HA -0.059 4.421 4.480 -0.000 0.000 0.265 31 M C 2.228 178.639 176.300 0.185 0.000 1.066 31 M CA 1.851 57.199 55.300 0.081 0.000 1.127 31 M CB -0.461 32.191 32.600 0.086 0.000 1.379 31 M HN 0.158 nan 8.290 nan 0.000 0.420 32 A N -0.290 122.666 122.820 0.226 0.000 1.930 32 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 32 A C 2.341 180.032 177.584 0.177 0.000 1.175 32 A CA 1.773 54.018 52.037 0.346 0.000 0.627 32 A CB -0.727 18.650 19.000 0.629 0.000 0.815 32 A HN 0.566 nan 8.150 nan 0.000 0.443 33 R N -1.047 119.257 120.500 -0.326 0.000 2.091 33 R HA -0.221 4.118 4.340 -0.000 0.000 0.238 33 R C 2.309 178.521 176.300 -0.147 0.000 1.136 33 R CA 1.823 57.417 56.100 -0.844 0.000 0.959 33 R CB -0.522 29.085 30.300 -1.154 0.000 0.856 33 R HN 0.796 nan 8.270 nan 0.000 0.437 34 H N 0.387 119.393 119.070 -0.107 0.000 2.321 34 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 34 H C 1.034 176.474 175.328 0.188 0.000 1.087 34 H CA 2.017 58.107 56.048 0.070 0.000 1.319 34 H CB -0.003 29.807 29.762 0.081 0.000 1.379 34 H HN 0.263 nan 8.280 nan 0.000 0.501 35 D N -0.055 120.554 120.400 0.348 0.000 2.144 35 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 35 D C 2.076 178.473 176.300 0.162 0.000 0.978 35 D CA 0.806 54.988 54.000 0.302 0.000 0.833 35 D CB -0.770 40.253 40.800 0.372 0.000 0.961 35 D HN 0.416 nan 8.370 nan 0.000 0.470 36 Y N 0.977 121.346 120.300 0.114 0.000 2.097 36 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 36 Y C 2.117 178.062 175.900 0.074 0.000 1.152 36 Y CA 1.288 59.459 58.100 0.119 0.000 1.136 36 Y CB -0.797 37.832 38.460 0.282 0.000 0.975 36 Y HN -0.053 nan 8.280 nan 0.000 0.498 37 F N 0.795 120.620 119.950 -0.208 0.000 2.095 37 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 37 F C 2.371 177.877 175.800 -0.491 0.000 1.104 37 F CA 1.893 59.693 58.000 -0.333 0.000 1.232 37 F CB -1.069 37.860 39.000 -0.118 0.000 0.987 37 F HN 0.082 nan 8.300 nan 0.000 0.475 38 G N 0.377 108.718 108.800 -0.765 0.000 2.446 38 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 38 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 38 G C 1.899 176.387 174.900 -0.686 0.000 1.168 38 G CA 0.926 45.248 45.100 -1.296 0.000 0.771 38 G HN 0.357 nan 8.290 nan 0.000 0.551 39 R N 0.035 120.233 120.500 -0.503 0.000 2.080 39 R HA -0.054 4.286 4.340 -0.000 0.000 0.236 39 R C 2.584 178.643 176.300 -0.402 0.000 1.137 39 R CA 1.372 57.147 56.100 -0.541 0.000 0.943 39 R CB -0.262 29.715 30.300 -0.539 0.000 0.846 39 R HN 0.264 nan 8.270 nan 0.000 0.431 40 E N 0.896 120.823 120.200 -0.455 0.000 2.077 40 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 40 E C 2.026 178.409 176.600 -0.362 0.000 0.989 40 E CA 0.809 56.981 56.400 -0.381 0.000 0.800 40 E CB -0.362 29.066 29.700 -0.453 0.000 0.746 40 E HN 0.151 nan 8.360 nan 0.000 0.452 41 L N 0.780 121.669 121.223 -0.558 0.000 2.042 41 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 41 L C 2.305 178.975 176.870 -0.333 0.000 1.076 41 L CA 1.704 56.225 54.840 -0.533 0.000 0.749 41 L CB -0.692 40.795 42.059 -0.952 0.000 0.893 41 L HN 0.078 nan 8.230 nan 0.000 0.432 42 C N -0.513 118.609 119.300 -0.296 0.000 2.435 42 C HA -0.118 4.342 4.460 -0.000 0.000 0.279 42 C C 2.695 177.622 174.990 -0.105 0.000 1.321 42 C CA 0.910 59.849 59.018 -0.131 0.000 1.752 42 C CB -0.910 26.838 27.740 0.014 0.000 1.959 42 C HN 0.524 nan 8.230 nan 0.000 0.500 43 K N 0.793 121.115 120.400 -0.130 0.000 2.057 43 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 43 K C 2.222 178.772 176.600 -0.084 0.000 1.050 43 K CA 1.492 57.722 56.287 -0.095 0.000 0.935 43 K CB -0.166 32.271 32.500 -0.106 0.000 0.715 43 K HN 0.339 nan 8.250 nan 0.000 0.439 44 S N 0.896 116.531 115.700 -0.109 0.000 2.402 44 S HA -0.041 4.429 4.470 -0.000 0.000 0.229 44 S C 1.624 176.184 174.600 -0.067 0.000 1.021 44 S CA 0.948 59.100 58.200 -0.080 0.000 0.974 44 S CB -0.072 63.077 63.200 -0.086 0.000 0.800 44 S HN 0.196 nan 8.310 nan 0.000 0.484 45 L N 1.125 122.281 121.223 -0.112 0.000 2.558 45 L HA 0.191 4.531 4.340 -0.000 0.000 0.225 45 L C 0.223 177.078 176.870 -0.025 0.000 1.128 45 L CA -0.028 54.721 54.840 -0.151 0.000 0.868 45 L CB -0.437 41.413 42.059 -0.348 0.000 1.006 45 L HN 0.238 nan 8.230 nan 0.000 0.454 46 N N 1.735 120.425 118.700 -0.018 0.000 2.725 46 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 46 N C -0.447 175.076 175.510 0.022 0.000 1.031 46 N CA 1.088 54.145 53.050 0.011 0.000 0.720 46 N CB -0.962 37.545 38.487 0.033 0.000 0.930 46 N HN 0.505 nan 8.380 nan 0.000 0.543 47 I N -3.162 117.407 120.570 -0.003 0.000 2.957 47 I HA 0.480 4.650 4.170 -0.000 0.000 0.310 47 I C 0.454 176.574 176.117 0.005 0.000 1.063 47 I CA -1.038 60.264 61.300 0.003 0.000 1.033 47 I CB 1.975 39.971 38.000 -0.007 0.000 1.230 47 I HN -0.101 nan 8.210 nan 0.000 0.447 48 E N 2.229 122.425 120.200 -0.006 0.000 2.360 48 E HA 0.047 4.397 4.350 -0.000 0.000 0.269 48 E C -1.508 175.118 176.600 0.044 0.000 1.022 48 E CA -0.451 55.958 56.400 0.014 0.000 0.887 48 E CB 0.706 30.394 29.700 -0.021 0.000 0.990 48 E HN 0.581 nan 8.360 nan 0.000 0.426 49 Y N 4.816 125.100 120.300 -0.027 0.000 2.496 49 Y HA 0.120 4.670 4.550 -0.000 0.000 0.334 49 Y C -0.280 175.632 175.900 0.020 0.000 1.080 49 Y CA 0.201 58.302 58.100 0.002 0.000 1.355 49 Y CB 0.400 38.855 38.460 -0.008 0.000 1.193 49 Y HN 0.442 nan 8.280 nan 0.000 0.523 50 R N 4.615 124.841 120.500 -0.458 0.000 2.664 50 R HA 0.354 4.694 4.340 -0.000 0.000 0.286 50 R C -0.872 175.220 176.300 -0.347 0.000 0.967 50 R CA -0.962 54.967 56.100 -0.285 0.000 0.933 50 R CB 1.055 31.246 30.300 -0.182 0.000 1.146 50 R HN 0.701 nan 8.270 nan 0.000 0.468 51 N N 3.349 121.973 118.700 -0.127 0.000 2.817 51 N HA 0.060 4.800 4.740 -0.000 0.000 0.234 51 N C -1.258 174.247 175.510 -0.009 0.000 1.066 51 N CA -0.169 52.855 53.050 -0.044 0.000 0.926 51 N CB 0.817 39.326 38.487 0.037 0.000 1.176 51 N HN 0.545 nan 8.380 nan 0.000 0.506 52 D N 0.612 121.003 120.400 -0.015 0.000 3.205 52 D HA -0.141 4.499 4.640 -0.000 0.000 0.227 52 D C -0.519 175.793 176.300 0.020 0.000 1.171 52 D CA 0.721 54.728 54.000 0.012 0.000 0.929 52 D CB -0.445 40.374 40.800 0.032 0.000 0.900 52 D HN 0.144 nan 8.370 nan 0.000 0.404 53 V N 3.302 123.230 119.914 0.024 0.000 2.364 53 V HA 0.301 4.421 4.120 -0.000 0.000 0.272 53 V C -1.388 174.703 176.094 -0.005 0.000 1.036 53 V CA -1.191 61.126 62.300 0.029 0.000 0.880 53 V CB 1.527 33.412 31.823 0.104 0.000 0.991 53 V HN 0.190 nan 8.190 nan 0.000 0.460 54 P HA 0.102 nan 4.420 nan 0.000 0.272 54 P C 0.720 178.012 177.300 -0.013 0.000 1.230 54 P CA -0.274 62.843 63.100 0.027 0.000 0.788 54 P CB 1.000 32.740 31.700 0.066 0.000 0.949 55 F N 1.553 121.434 119.950 -0.116 0.000 2.202 55 F HA -0.183 4.344 4.527 -0.000 0.000 0.301 55 F C 2.216 177.921 175.800 -0.159 0.000 1.082 55 F CA 1.167 59.062 58.000 -0.175 0.000 1.313 55 F CB -0.346 38.547 39.000 -0.178 0.000 1.024 55 F HN 0.148 nan 8.300 nan 0.000 0.495 56 I N 0.125 120.738 120.570 0.071 0.000 2.394 56 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 56 I C 1.795 177.848 176.117 -0.107 0.000 1.136 56 I CA 1.720 63.020 61.300 0.000 0.000 1.425 56 I CB -0.469 37.542 38.000 0.019 0.000 1.079 56 I HN -0.004 nan 8.210 nan 0.000 0.425 57 D N 0.332 120.660 120.400 -0.120 0.000 2.224 57 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 57 D C 2.307 178.447 176.300 -0.267 0.000 0.965 57 D CA 1.133 55.048 54.000 -0.141 0.000 0.852 57 D CB -0.085 40.671 40.800 -0.074 0.000 0.947 57 D HN 0.413 nan 8.370 nan 0.000 0.494 58 I N 0.677 120.956 120.570 -0.486 0.000 2.226 58 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 58 I C 2.303 178.036 176.117 -0.641 0.000 1.100 58 I CA 0.840 61.629 61.300 -0.852 0.000 1.374 58 I CB -0.151 37.057 38.000 -1.319 0.000 1.057 58 I HN -0.038 nan 8.210 nan 0.000 0.413 59 I N 0.089 120.349 120.570 -0.516 0.000 2.252 59 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 59 I C 2.329 178.299 176.117 -0.245 0.000 1.102 59 I CA 1.083 62.173 61.300 -0.351 0.000 1.385 59 I CB -0.214 37.665 38.000 -0.202 0.000 1.064 59 I HN 0.167 nan 8.210 nan 0.000 0.414 60 L N 0.558 121.667 121.223 -0.189 0.000 2.191 60 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 60 L C 2.042 178.839 176.870 -0.122 0.000 1.103 60 L CA 1.740 56.504 54.840 -0.126 0.000 0.769 60 L CB -0.879 41.127 42.059 -0.089 0.000 0.908 60 L HN 0.251 nan 8.230 nan 0.000 0.438 61 D N -0.419 119.890 120.400 -0.151 0.000 2.183 61 D HA -0.133 4.507 4.640 -0.000 0.000 0.203 61 D C 2.039 178.262 176.300 -0.130 0.000 0.969 61 D CA 1.238 55.183 54.000 -0.093 0.000 0.842 61 D CB 0.197 40.980 40.800 -0.028 0.000 0.957 61 D HN 0.479 nan 8.370 nan 0.000 0.484 62 I N -3.986 116.424 120.570 -0.267 0.000 3.708 62 I HA 0.334 4.504 4.170 -0.000 0.000 0.302 62 I C 0.127 176.064 176.117 -0.301 0.000 1.255 62 I CA -0.053 60.992 61.300 -0.425 0.000 1.362 62 I CB 0.435 37.856 38.000 -0.965 0.000 1.100 62 I HN -0.267 nan 8.210 nan 0.000 0.434 63 R N 1.837 122.209 120.500 -0.213 0.000 2.639 63 R HA 0.326 4.666 4.340 -0.000 0.000 0.273 63 R C -2.262 173.983 176.300 -0.090 0.000 1.732 63 R CA -1.432 54.591 56.100 -0.128 0.000 1.586 63 R CB 0.797 31.022 30.300 -0.124 0.000 1.263 63 R HN 0.095 nan 8.270 nan 0.000 0.615 64 P HA -0.118 nan 4.420 nan 0.000 0.234 64 P C 1.065 178.343 177.300 -0.037 0.000 1.167 64 P CA 0.763 63.834 63.100 -0.049 0.000 0.763 64 P CB 0.369 32.050 31.700 -0.031 0.000 0.835 65 E N -0.201 119.979 120.200 -0.034 0.000 2.435 65 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 65 E C 0.435 177.019 176.600 -0.028 0.000 1.029 65 E CA 0.231 56.616 56.400 -0.025 0.000 0.865 65 E CB -0.691 28.998 29.700 -0.018 0.000 0.833 65 E HN 0.020 nan 8.360 nan 0.000 0.510 66 V N 2.317 122.209 119.914 -0.038 0.000 2.963 66 V HA -0.012 4.107 4.120 -0.000 0.000 0.306 66 V C 0.081 176.155 176.094 -0.032 0.000 1.077 66 V CA 0.137 62.415 62.300 -0.036 0.000 1.124 66 V CB 1.114 32.908 31.823 -0.048 0.000 0.987 66 V HN 0.140 nan 8.190 nan 0.000 0.487 67 D N 5.433 125.817 120.400 -0.027 0.000 2.396 67 D HA 0.323 4.963 4.640 -0.000 0.000 0.225 67 D C -1.433 174.852 176.300 -0.025 0.000 1.121 67 D CA -2.143 51.842 54.000 -0.024 0.000 0.853 67 D CB 1.751 42.539 40.800 -0.020 0.000 1.043 67 D HN 0.218 nan 8.370 nan 0.000 0.500 68 P HA -0.085 nan 4.420 nan 0.000 0.225 68 P C 1.394 178.679 177.300 -0.025 0.000 1.148 68 P CA 0.649 63.733 63.100 -0.027 0.000 0.779 68 P CB 0.382 32.065 31.700 -0.028 0.000 0.780 69 L N -0.517 120.692 121.223 -0.024 0.000 2.341 69 L HA 0.012 4.352 4.340 -0.000 0.000 0.214 69 L C 2.296 179.151 176.870 -0.024 0.000 1.115 69 L CA 1.797 56.623 54.840 -0.024 0.000 0.820 69 L CB -1.094 40.953 42.059 -0.021 0.000 0.944 69 L HN 0.127 nan 8.230 nan 0.000 0.452 70 T N -3.704 110.837 114.554 -0.023 0.000 2.959 70 T HA 0.203 4.553 4.350 -0.000 0.000 0.254 70 T C 0.712 175.399 174.700 -0.022 0.000 1.003 70 T CA -0.277 61.810 62.100 -0.022 0.000 0.950 70 T CB 0.147 69.003 68.868 -0.020 0.000 1.090 70 T HN 0.045 nan 8.240 nan 0.000 0.503 71 I N 2.870 123.427 120.570 -0.022 0.000 2.648 71 I HA 0.132 4.302 4.170 -0.000 0.000 0.284 71 I C -0.402 175.703 176.117 -0.021 0.000 1.153 71 I CA -0.058 61.230 61.300 -0.020 0.000 1.426 71 I CB 0.548 38.538 38.000 -0.016 0.000 1.381 71 I HN 0.108 nan 8.210 nan 0.000 0.571 72 D N 7.322 127.708 120.400 -0.025 0.000 2.339 72 D HA 0.538 5.178 4.640 -0.000 0.000 0.241 72 D C -0.898 175.379 176.300 -0.039 0.000 1.183 72 D CA 0.140 54.120 54.000 -0.033 0.000 0.859 72 D CB 0.958 41.736 40.800 -0.036 0.000 1.067 72 D HN 0.625 nan 8.370 nan 0.000 0.484 73 A N 4.432 127.226 122.820 -0.044 0.000 2.547 73 A HA 0.601 4.921 4.320 -0.000 0.000 0.297 73 A C -2.695 174.832 177.584 -0.096 0.000 1.056 73 A CA -1.071 50.936 52.037 -0.051 0.000 0.688 73 A CB 1.568 20.587 19.000 0.031 0.000 1.282 73 A HN 0.425 nan 8.150 nan 0.000 0.400 74 P HA 0.302 nan 4.420 nan 0.000 0.274 74 P C -1.014 176.218 177.300 -0.113 0.000 1.237 74 P CA 0.034 62.986 63.100 -0.245 0.000 0.793 74 P CB 0.599 32.007 31.700 -0.488 0.000 0.977 75 H N 2.335 121.313 119.070 -0.154 0.000 2.741 75 H HA 0.518 5.074 4.556 -0.000 0.000 0.261 75 H C -0.254 175.018 175.328 -0.093 0.000 1.365 75 H CA -0.746 55.251 56.048 -0.086 0.000 1.266 75 H CB -1.226 28.504 29.762 -0.053 0.000 1.485 75 H HN 0.325 nan 8.280 nan 0.000 0.529 76 I N 0.385 120.833 120.570 -0.204 0.000 2.969 76 I HA 0.580 4.750 4.170 -0.000 0.000 0.307 76 I C -1.064 174.968 176.117 -0.143 0.000 1.149 76 I CA -0.940 60.200 61.300 -0.267 0.000 1.008 76 I CB 2.771 40.529 38.000 -0.402 0.000 1.232 76 I HN 0.187 nan 8.210 nan 0.000 0.435 77 T N 3.751 118.230 114.554 -0.124 0.000 3.150 77 T HA 0.420 4.770 4.350 -0.000 0.000 0.383 77 T C -2.430 172.261 174.700 -0.016 0.000 1.313 77 T CA -0.854 61.218 62.100 -0.046 0.000 1.235 77 T CB 0.511 69.368 68.868 -0.019 0.000 1.088 77 T HN 0.530 nan 8.240 nan 0.000 0.556 78 P HA 0.292 nan 4.420 nan 0.000 0.272 78 P C 0.347 177.639 177.300 -0.014 0.000 1.230 78 P CA -0.306 62.806 63.100 0.020 0.000 0.788 78 P CB 1.080 32.759 31.700 -0.035 0.000 0.949 79 D N -0.405 119.939 120.400 -0.093 0.000 2.182 79 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 79 D C 0.808 176.931 176.300 -0.295 0.000 0.986 79 D CA 1.696 55.521 54.000 -0.293 0.000 0.847 79 D CB 0.103 40.417 40.800 -0.809 0.000 0.942 79 D HN 0.359 nan 8.370 nan 0.000 0.467 80 N N -1.925 116.655 118.700 -0.200 0.000 3.339 80 N HA 0.210 4.950 4.740 -0.000 0.000 0.275 80 N C -1.803 173.760 175.510 0.089 0.000 1.514 80 N CA -0.568 52.424 53.050 -0.097 0.000 0.879 80 N CB 1.309 39.712 38.487 -0.140 0.000 1.557 80 N HN -0.014 nan 8.380 nan 0.000 0.524 81 Y N -1.228 119.057 120.300 -0.026 0.000 2.702 81 Y HA 0.718 5.268 4.550 -0.000 0.000 0.336 81 Y C -2.062 173.907 175.900 0.116 0.000 1.203 81 Y CA -1.013 57.111 58.100 0.040 0.000 1.072 81 Y CB 1.006 39.452 38.460 -0.023 0.000 1.327 81 Y HN 0.357 nan 8.280 nan 0.000 0.456 82 L N 2.846 124.281 121.223 0.354 0.000 2.464 82 L HA 0.393 4.733 4.340 -0.000 0.000 0.266 82 L C -1.840 175.362 176.870 0.553 0.000 0.965 82 L CA -0.938 54.108 54.840 0.344 0.000 0.833 82 L CB 2.584 44.854 42.059 0.351 0.000 1.296 82 L HN 0.793 nan 8.230 nan 0.000 0.405 83 Y N 5.176 125.659 120.300 0.306 0.000 2.478 83 Y HA 0.643 5.193 4.550 -0.000 0.000 0.329 83 Y C -0.881 175.139 175.900 0.200 0.000 0.967 83 Y CA -0.776 57.465 58.100 0.235 0.000 1.255 83 Y CB 0.636 39.203 38.460 0.178 0.000 1.103 83 Y HN 0.304 nan 8.280 nan 0.000 0.497 84 I N 5.556 126.119 120.570 -0.011 0.000 2.499 84 I HA 0.225 4.394 4.170 -0.000 0.000 0.288 84 I C -0.299 175.729 176.117 -0.149 0.000 1.048 84 I CA -1.122 60.143 61.300 -0.059 0.000 1.062 84 I CB 1.889 39.958 38.000 0.114 0.000 1.238 84 I HN 0.703 nan 8.210 nan 0.000 0.426 85 N N 3.881 122.457 118.700 -0.207 0.000 2.725 85 N HA -0.267 4.473 4.740 -0.000 0.000 0.251 85 N C 0.197 175.582 175.510 -0.208 0.000 1.031 85 N CA 0.637 53.592 53.050 -0.158 0.000 0.720 85 N CB -0.995 37.456 38.487 -0.060 0.000 0.930 85 N HN 0.836 nan 8.380 nan 0.000 0.543 86 N N -1.548 116.893 118.700 -0.432 0.000 2.708 86 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 86 N C -1.452 173.981 175.510 -0.128 0.000 1.097 86 N CA 1.294 54.152 53.050 -0.319 0.000 0.710 86 N CB -0.406 38.045 38.487 -0.060 0.000 1.032 86 N HN 0.288 nan 8.380 nan 0.000 0.551 87 V N 0.694 120.496 119.914 -0.188 0.000 2.495 87 V HA 0.509 4.629 4.120 -0.000 0.000 0.298 87 V C 0.014 176.072 176.094 -0.060 0.000 1.031 87 V CA -0.950 61.262 62.300 -0.147 0.000 0.871 87 V CB 1.701 33.348 31.823 -0.294 0.000 0.988 87 V HN 0.182 nan 8.190 nan 0.000 0.432 88 L N 5.932 127.165 121.223 0.017 0.000 2.255 88 L HA 0.521 4.861 4.340 -0.000 0.000 0.289 88 L C -1.031 175.824 176.870 -0.025 0.000 1.046 88 L CA -0.024 54.895 54.840 0.133 0.000 0.816 88 L CB 0.250 42.373 42.059 0.107 0.000 1.197 88 L HN 0.538 nan 8.230 nan 0.000 0.427 89 Y N 5.941 126.396 120.300 0.258 0.000 2.367 89 Y HA 0.427 4.977 4.550 -0.000 0.000 0.342 89 Y C 0.157 176.175 175.900 0.197 0.000 0.979 89 Y CA -0.672 57.571 58.100 0.238 0.000 1.161 89 Y CB 0.858 39.511 38.460 0.322 0.000 1.155 89 Y HN 0.330 nan 8.280 nan 0.000 0.503 90 I N 6.027 126.759 120.570 0.272 0.000 2.312 90 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 90 I C -0.125 176.091 176.117 0.165 0.000 1.008 90 I CA -0.815 60.605 61.300 0.200 0.000 1.226 90 I CB 0.562 38.661 38.000 0.165 0.000 1.371 90 I HN 0.543 nan 8.210 nan 0.000 0.468 91 I N 5.384 126.009 120.570 0.091 0.000 2.404 91 I HA 0.277 4.447 4.170 -0.000 0.000 0.293 91 I C -0.413 175.643 176.117 -0.102 0.000 0.992 91 I CA -0.528 60.751 61.300 -0.035 0.000 1.149 91 I CB 2.072 40.004 38.000 -0.114 0.000 1.315 91 I HN 0.468 nan 8.210 nan 0.000 0.446 92 D N 5.061 125.419 120.400 -0.069 0.000 2.505 92 D HA 0.388 5.028 4.640 -0.000 0.000 0.249 92 D C -1.243 175.033 176.300 -0.039 0.000 1.082 92 D CA -0.319 53.622 54.000 -0.098 0.000 0.839 92 D CB 1.036 41.852 40.800 0.028 0.000 1.317 92 D HN 0.137 nan 8.370 nan 0.000 0.497 93 Y N 2.358 122.719 120.300 0.103 0.000 2.299 93 Y HA 0.502 5.052 4.550 -0.000 0.000 0.326 93 Y C 0.568 176.588 175.900 0.200 0.000 1.164 93 Y CA -0.528 57.631 58.100 0.098 0.000 1.234 93 Y CB 0.809 39.174 38.460 -0.159 0.000 1.219 93 Y HN 0.039 nan 8.280 nan 0.000 0.497 94 K N 1.666 122.293 120.400 0.378 0.000 2.498 94 K HA 0.612 4.932 4.320 -0.000 0.000 0.254 94 K C -1.730 174.896 176.600 0.044 0.000 0.933 94 K CA -0.880 55.548 56.287 0.235 0.000 0.806 94 K CB 2.939 35.517 32.500 0.129 0.000 1.301 94 K HN 0.414 nan 8.250 nan 0.000 0.432 95 V N 1.305 121.190 119.914 -0.048 0.000 2.349 95 V HA 0.518 4.638 4.120 -0.000 0.000 0.284 95 V C -0.394 175.573 176.094 -0.212 0.000 1.014 95 V CA -0.544 61.577 62.300 -0.298 0.000 0.826 95 V CB 1.322 32.838 31.823 -0.512 0.000 1.009 95 V HN 0.781 nan 8.190 nan 0.000 0.431 96 S N 2.600 118.204 115.700 -0.161 0.000 2.543 96 S HA 0.370 4.840 4.470 -0.000 0.000 0.274 96 S C 0.398 174.975 174.600 -0.039 0.000 1.149 96 S CA 0.033 58.180 58.200 -0.088 0.000 0.866 96 S CB 2.153 65.325 63.200 -0.046 0.000 1.111 96 S HN 0.995 nan 8.310 nan 0.000 0.457 97 V N 1.658 121.562 119.914 -0.016 0.000 3.510 97 V HA 0.361 4.481 4.120 -0.000 0.000 0.270 97 V C 0.655 176.752 176.094 0.004 0.000 1.201 97 V CA 1.102 63.410 62.300 0.013 0.000 1.166 97 V CB -0.832 31.003 31.823 0.019 0.000 0.825 97 V HN 0.811 nan 8.190 nan 0.000 0.484 98 S N 0.798 116.493 115.700 -0.009 0.000 2.627 98 S HA 0.448 4.918 4.470 -0.000 0.000 0.283 98 S C 0.417 175.006 174.600 -0.019 0.000 1.127 98 S CA -0.143 58.046 58.200 -0.019 0.000 0.863 98 S CB 1.773 64.959 63.200 -0.023 0.000 1.121 98 S HN 0.455 nan 8.310 nan 0.000 0.479 99 N N 0.641 119.321 118.700 -0.032 0.000 2.398 99 N HA 0.058 4.798 4.740 -0.000 0.000 0.188 99 N C 0.745 176.238 175.510 -0.029 0.000 1.122 99 N CA 0.220 53.250 53.050 -0.032 0.000 0.866 99 N CB -0.360 38.094 38.487 -0.055 0.000 0.970 99 N HN 0.770 nan 8.380 nan 0.000 0.462 100 E N 0.571 120.755 120.200 -0.027 0.000 2.051 100 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 100 E C 1.656 178.242 176.600 -0.023 0.000 0.991 100 E CA 1.790 58.174 56.400 -0.025 0.000 0.799 100 E CB -0.016 29.669 29.700 -0.024 0.000 0.748 100 E HN 0.603 nan 8.360 nan 0.000 0.449 101 S N 0.346 116.032 115.700 -0.022 0.000 2.423 101 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 101 S C 2.120 176.705 174.600 -0.026 0.000 1.014 101 S CA 1.193 59.378 58.200 -0.025 0.000 0.965 101 S CB -0.034 63.152 63.200 -0.023 0.000 0.785 101 S HN -0.009 nan 8.310 nan 0.000 0.495 102 S N 1.361 117.053 115.700 -0.013 0.000 2.368 102 S HA 0.018 4.487 4.470 -0.000 0.000 0.224 102 S C 1.934 176.540 174.600 0.011 0.000 1.029 102 S CA 1.140 59.339 58.200 -0.001 0.000 0.988 102 S CB -0.542 62.663 63.200 0.008 0.000 0.838 102 S HN 0.440 nan 8.310 nan 0.000 0.462 103 V N 2.117 122.029 119.914 -0.002 0.000 2.407 103 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 103 V C 2.031 178.147 176.094 0.038 0.000 1.055 103 V CA 1.464 63.773 62.300 0.015 0.000 1.049 103 V CB -0.656 31.158 31.823 -0.015 0.000 0.662 103 V HN 0.436 nan 8.190 nan 0.000 0.455 104 I N -0.189 120.379 120.570 -0.004 0.000 2.142 104 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 104 I C 2.568 178.645 176.117 -0.067 0.000 1.078 104 I CA 1.918 63.204 61.300 -0.023 0.000 1.343 104 I CB -0.614 37.366 38.000 -0.034 0.000 1.046 104 I HN 0.298 nan 8.210 nan 0.000 0.405 105 T N -0.159 114.318 114.554 -0.128 0.000 2.708 105 T HA -0.255 4.095 4.350 -0.000 0.000 0.266 105 T C 1.782 176.296 174.700 -0.310 0.000 1.037 105 T CA 1.557 63.458 62.100 -0.333 0.000 1.146 105 T CB -0.503 68.144 68.868 -0.367 0.000 0.865 105 T HN 0.333 nan 8.240 nan 0.000 0.435 106 Y N 2.243 122.431 120.300 -0.186 0.000 2.128 106 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 106 Y C 2.138 178.052 175.900 0.023 0.000 1.154 106 Y CA 1.700 59.762 58.100 -0.063 0.000 1.149 106 Y CB -0.356 38.081 38.460 -0.039 0.000 0.976 106 Y HN 0.133 nan 8.280 nan 0.000 0.505 107 D N 0.069 120.561 120.400 0.152 0.000 2.117 107 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 107 D C 2.089 178.420 176.300 0.053 0.000 0.987 107 D CA 1.439 55.516 54.000 0.129 0.000 0.829 107 D CB -0.314 40.556 40.800 0.118 0.000 0.961 107 D HN 0.385 nan 8.370 nan 0.000 0.460 108 K N -0.345 120.063 120.400 0.014 0.000 2.002 108 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 108 K C 2.101 178.775 176.600 0.124 0.000 1.048 108 K CA 0.997 57.310 56.287 0.044 0.000 0.930 108 K CB -0.121 32.392 32.500 0.021 0.000 0.714 108 K HN 0.059 nan 8.250 nan 0.000 0.438 109 Y N -0.255 119.980 120.300 -0.109 0.000 2.224 109 Y HA -0.215 4.335 4.550 -0.000 0.000 0.289 109 Y C 2.309 178.094 175.900 -0.192 0.000 1.146 109 Y CA 0.700 58.711 58.100 -0.148 0.000 1.182 109 Y CB -1.160 37.231 38.460 -0.115 0.000 0.983 109 Y HN 0.223 nan 8.280 nan 0.000 0.524 110 Y N 1.126 121.292 120.300 -0.223 0.000 2.089 110 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 110 Y C 2.632 178.440 175.900 -0.153 0.000 1.139 110 Y CA 2.300 60.215 58.100 -0.307 0.000 1.123 110 Y CB -0.543 37.595 38.460 -0.536 0.000 0.980 110 Y HN 0.253 nan 8.280 nan 0.000 0.493 111 E N -0.042 120.131 120.200 -0.044 0.000 2.077 111 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 111 E C 1.945 178.450 176.600 -0.159 0.000 0.989 111 E CA 1.616 57.961 56.400 -0.092 0.000 0.800 111 E CB -0.371 29.339 29.700 0.016 0.000 0.746 111 E HN 0.607 nan 8.360 nan 0.000 0.452 112 L N 0.580 121.718 121.223 -0.142 0.000 2.552 112 L HA -0.011 4.329 4.340 -0.000 0.000 0.227 112 L C 2.115 178.806 176.870 -0.297 0.000 1.146 112 L CA 1.203 55.928 54.840 -0.192 0.000 0.858 112 L CB -0.089 41.865 42.059 -0.176 0.000 0.969 112 L HN 0.288 nan 8.230 nan 0.000 0.451 113 T N -5.687 108.677 114.554 -0.318 0.000 3.054 113 T HA 0.118 4.468 4.350 -0.000 0.000 0.255 113 T C 1.774 176.308 174.700 -0.277 0.000 1.035 113 T CA -0.438 61.456 62.100 -0.344 0.000 0.941 113 T CB 0.204 68.896 68.868 -0.293 0.000 1.026 113 T HN -0.024 nan 8.240 nan 0.000 0.533 114 R N 2.238 122.552 120.500 -0.310 0.000 2.073 114 R HA 0.025 4.365 4.340 -0.000 0.000 0.234 114 R C 2.066 178.266 176.300 -0.166 0.000 1.134 114 R CA 1.680 57.615 56.100 -0.274 0.000 0.952 114 R CB -1.224 28.901 30.300 -0.292 0.000 0.850 114 R HN 0.556 nan 8.270 nan 0.000 0.433 115 D N -0.141 120.169 120.400 -0.150 0.000 2.097 115 D HA -0.118 4.521 4.640 -0.000 0.000 0.197 115 D C 1.681 177.927 176.300 -0.089 0.000 0.984 115 D CA 0.745 54.683 54.000 -0.104 0.000 0.826 115 D CB -0.087 40.654 40.800 -0.098 0.000 0.973 115 D HN 0.107 nan 8.370 nan 0.000 0.460 116 I N -0.108 120.397 120.570 -0.108 0.000 2.394 116 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 116 I C 2.181 178.279 176.117 -0.032 0.000 1.136 116 I CA 0.922 62.183 61.300 -0.064 0.000 1.425 116 I CB -0.615 37.346 38.000 -0.065 0.000 1.079 116 I HN 0.002 nan 8.210 nan 0.000 0.425 117 S N 0.211 115.880 115.700 -0.052 0.000 2.359 117 S HA -0.214 4.256 4.470 -0.000 0.000 0.224 117 S C 1.828 176.411 174.600 -0.027 0.000 1.035 117 S CA 1.913 60.094 58.200 -0.031 0.000 1.018 117 S CB -0.422 62.745 63.200 -0.055 0.000 0.876 117 S HN 0.520 nan 8.310 nan 0.000 0.448 118 D N 0.871 121.246 120.400 -0.041 0.000 2.097 118 D HA -0.059 4.580 4.640 -0.000 0.000 0.195 118 D C 2.302 178.589 176.300 -0.022 0.000 0.989 118 D CA 0.966 54.948 54.000 -0.030 0.000 0.827 118 D CB -0.362 40.416 40.800 -0.037 0.000 0.966 118 D HN 0.436 nan 8.370 nan 0.000 0.456 119 R N 0.192 120.677 120.500 -0.026 0.000 2.091 119 R HA -0.044 4.296 4.340 -0.000 0.000 0.238 119 R C 2.486 178.778 176.300 -0.013 0.000 1.136 119 R CA 0.751 56.838 56.100 -0.020 0.000 0.959 119 R CB -0.339 29.947 30.300 -0.024 0.000 0.856 119 R HN 0.223 nan 8.270 nan 0.000 0.437 120 L N 0.289 121.506 121.223 -0.010 0.000 2.395 120 L HA 0.032 4.372 4.340 -0.000 0.000 0.218 120 L C 0.370 177.243 176.870 0.004 0.000 1.130 120 L CA 0.162 54.999 54.840 -0.006 0.000 0.826 120 L CB 0.003 42.058 42.059 -0.007 0.000 0.941 120 L HN 0.119 nan 8.230 nan 0.000 0.451 121 S N 0.641 116.344 115.700 0.005 0.000 3.706 121 S HA -0.148 4.322 4.470 -0.000 0.000 0.363 121 S C -0.083 174.533 174.600 0.027 0.000 0.999 121 S CA 0.430 58.638 58.200 0.012 0.000 1.143 121 S CB -1.600 61.608 63.200 0.013 0.000 0.902 121 S HN 0.334 nan 8.310 nan 0.000 0.476 122 I N 1.003 121.590 120.570 0.028 0.000 2.468 122 I HA 0.333 4.503 4.170 -0.000 0.000 0.285 122 I C -2.550 173.585 176.117 0.030 0.000 1.039 122 I CA -2.484 58.847 61.300 0.051 0.000 1.074 122 I CB 2.272 40.319 38.000 0.079 0.000 1.228 122 I HN -0.119 nan 8.210 nan 0.000 0.436 123 P HA 0.182 nan 4.420 nan 0.000 0.267 123 P C -0.675 176.617 177.300 -0.013 0.000 1.205 123 P CA 0.241 63.341 63.100 0.000 0.000 0.765 123 P CB 0.422 32.116 31.700 -0.011 0.000 0.828 124 I N 2.671 123.240 120.570 -0.001 0.000 2.354 124 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 124 I C 0.521 176.665 176.117 0.045 0.000 1.007 124 I CA -0.671 60.638 61.300 0.014 0.000 1.167 124 I CB 1.241 39.262 38.000 0.035 0.000 1.320 124 I HN 0.241 nan 8.210 nan 0.000 0.458 125 E N 7.297 127.516 120.200 0.032 0.000 2.134 125 E HA 0.375 4.725 4.350 -0.000 0.000 0.278 125 E C -0.908 175.824 176.600 0.220 0.000 0.959 125 E CA -0.513 55.968 56.400 0.135 0.000 0.783 125 E CB 0.836 30.579 29.700 0.073 0.000 1.095 125 E HN 0.291 nan 8.360 nan 0.000 0.399 126 I N 5.644 126.370 120.570 0.260 0.000 2.325 126 I HA 0.198 4.367 4.170 -0.000 0.000 0.291 126 I C -0.535 175.768 176.117 0.309 0.000 1.019 126 I CA -0.721 60.727 61.300 0.247 0.000 1.302 126 I CB 0.891 38.934 38.000 0.071 0.000 1.401 126 I HN 0.318 nan 8.210 nan 0.000 0.485 127 V N 7.284 127.320 119.914 0.203 0.000 2.349 127 V HA 0.375 4.495 4.120 -0.000 0.000 0.284 127 V C 0.156 176.271 176.094 0.035 0.000 1.014 127 V CA -0.591 61.748 62.300 0.065 0.000 0.826 127 V CB 1.759 33.457 31.823 -0.208 0.000 1.009 127 V HN 0.347 nan 8.190 nan 0.000 0.431 128 I N 6.034 126.658 120.570 0.090 0.000 2.304 128 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 128 I C 0.044 176.207 176.117 0.077 0.000 1.018 128 I CA -0.260 61.091 61.300 0.084 0.000 1.260 128 I CB 1.276 39.336 38.000 0.101 0.000 1.390 128 I HN 0.459 nan 8.210 nan 0.000 0.475 129 I N 6.802 127.437 120.570 0.109 0.000 2.337 129 I HA 0.349 4.519 4.170 -0.000 0.000 0.285 129 I C 0.444 176.740 176.117 0.298 0.000 1.041 129 I CA -0.491 60.919 61.300 0.183 0.000 1.199 129 I CB 0.730 38.832 38.000 0.170 0.000 1.370 129 I HN 0.526 nan 8.210 nan 0.000 0.470 130 R N 7.029 127.646 120.500 0.194 0.000 2.460 130 R HA 0.661 5.001 4.340 -0.000 0.000 0.303 130 R C -1.296 174.963 176.300 -0.068 0.000 0.968 130 R CA -0.601 55.556 56.100 0.095 0.000 0.889 130 R CB 1.947 32.305 30.300 0.097 0.000 1.123 130 R HN 0.667 nan 8.270 nan 0.000 0.455 131 I N 3.225 123.569 120.570 -0.377 0.000 2.404 131 I HA 0.224 4.394 4.170 -0.000 0.000 0.293 131 I C -0.882 175.076 176.117 -0.265 0.000 0.992 131 I CA -0.737 60.296 61.300 -0.446 0.000 1.149 131 I CB 1.563 39.069 38.000 -0.823 0.000 1.315 131 I HN 0.695 nan 8.210 nan 0.000 0.446 132 D N 9.511 129.832 120.400 -0.132 0.000 2.325 132 D HA 0.197 4.837 4.640 -0.000 0.000 0.251 132 D C -1.831 174.484 176.300 0.024 0.000 1.196 132 D CA -2.009 51.983 54.000 -0.014 0.000 0.866 132 D CB 1.829 42.687 40.800 0.097 0.000 1.101 132 D HN 0.329 nan 8.370 nan 0.000 0.476 133 P HA -0.073 nan 4.420 nan 0.000 0.233 133 P C 1.285 178.826 177.300 0.401 0.000 1.167 133 P CA 0.258 63.472 63.100 0.190 0.000 0.770 133 P CB 0.661 32.283 31.700 -0.130 0.000 0.837 134 V N 0.852 120.913 119.914 0.245 0.000 2.436 134 V HA -0.099 4.021 4.120 -0.000 0.000 0.240 134 V C 2.845 179.009 176.094 0.117 0.000 1.040 134 V CA 2.197 64.595 62.300 0.164 0.000 1.052 134 V CB -1.247 30.613 31.823 0.062 0.000 0.707 134 V HN 0.258 nan 8.190 nan 0.000 0.469 135 S N -0.024 115.732 115.700 0.093 0.000 2.436 135 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 135 S C 1.317 175.952 174.600 0.059 0.000 1.014 135 S CA 0.698 58.938 58.200 0.067 0.000 0.950 135 S CB -0.223 63.018 63.200 0.068 0.000 0.784 135 S HN 0.534 nan 8.310 nan 0.000 0.504 136 R N 0.758 121.303 120.500 0.075 0.000 3.953 136 R HA -0.108 4.231 4.340 -0.000 0.000 0.340 136 R C -1.282 174.996 176.300 -0.037 0.000 1.195 136 R CA 1.113 57.239 56.100 0.044 0.000 0.929 136 R CB -2.342 27.986 30.300 0.046 0.000 1.402 136 R HN 0.483 nan 8.270 nan 0.000 0.540 137 D N 0.608 120.954 120.400 -0.089 0.000 2.304 137 D HA 0.228 4.868 4.640 -0.000 0.000 0.247 137 D C 0.565 176.610 176.300 -0.424 0.000 1.089 137 D CA -0.123 53.756 54.000 -0.203 0.000 0.910 137 D CB 0.696 41.396 40.800 -0.167 0.000 1.199 137 D HN 0.057 nan 8.370 nan 0.000 0.426 138 L N 2.507 123.542 121.223 -0.315 0.000 2.326 138 L HA 0.179 4.519 4.340 -0.000 0.000 0.278 138 L C -0.069 176.588 176.870 -0.354 0.000 1.092 138 L CA -0.339 54.347 54.840 -0.257 0.000 0.810 138 L CB 0.567 42.617 42.059 -0.015 0.000 1.153 138 L HN 0.242 nan 8.230 nan 0.000 0.439 139 H N 5.335 124.440 119.070 0.058 0.000 2.727 139 H HA 0.488 5.044 4.556 -0.000 0.000 0.330 139 H C -0.678 174.689 175.328 0.065 0.000 0.986 139 H CA -0.464 55.612 56.048 0.048 0.000 1.251 139 H CB 1.676 31.450 29.762 0.019 0.000 1.493 139 H HN 0.411 nan 8.280 nan 0.000 0.515 140 I N 3.492 124.176 120.570 0.190 0.000 2.439 140 I HA 0.051 4.221 4.170 -0.000 0.000 0.285 140 I C 1.364 177.554 176.117 0.121 0.000 1.021 140 I CA -0.710 60.680 61.300 0.150 0.000 1.091 140 I CB 1.668 39.780 38.000 0.186 0.000 1.242 140 I HN 0.540 nan 8.210 nan 0.000 0.439 141 N N 3.355 122.103 118.700 0.079 0.000 2.166 141 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 141 N C 0.892 176.449 175.510 0.079 0.000 1.019 141 N CA 0.709 53.778 53.050 0.031 0.000 0.856 141 N CB 0.045 38.499 38.487 -0.056 0.000 0.993 141 N HN 0.499 nan 8.380 nan 0.000 0.426 142 S N 0.834 116.623 115.700 0.148 0.000 2.400 142 S HA 0.102 4.572 4.470 -0.000 0.000 0.295 142 S C 0.474 175.217 174.600 0.238 0.000 1.113 142 S CA -0.726 57.605 58.200 0.218 0.000 1.064 142 S CB 0.503 63.886 63.200 0.305 0.000 0.990 142 S HN 0.083 nan 8.310 nan 0.000 0.502 143 D N 4.549 125.056 120.400 0.178 0.000 2.149 143 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 143 D C 1.845 178.255 176.300 0.183 0.000 0.990 143 D CA 0.992 55.084 54.000 0.154 0.000 0.839 143 D CB -0.016 40.849 40.800 0.107 0.000 0.948 143 D HN 0.638 nan 8.370 nan 0.000 0.460 144 R N -0.314 120.330 120.500 0.240 0.000 2.075 144 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 144 R C 2.293 178.775 176.300 0.302 0.000 1.126 144 R CA 0.799 57.065 56.100 0.277 0.000 0.963 144 R CB -0.376 30.134 30.300 0.351 0.000 0.858 144 R HN 0.093 nan 8.270 nan 0.000 0.435 145 F N 1.519 121.593 119.950 0.207 0.000 2.134 145 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 145 F C 1.843 177.689 175.800 0.077 0.000 1.097 145 F CA 1.616 59.635 58.000 0.031 0.000 1.264 145 F CB 0.063 39.093 39.000 0.050 0.000 1.001 145 F HN -0.097 nan 8.300 nan 0.000 0.479 146 K N -0.179 120.350 120.400 0.214 0.000 2.148 146 K HA -0.213 4.107 4.320 -0.000 0.000 0.204 146 K C 1.944 178.548 176.600 0.007 0.000 1.050 146 K CA 1.418 57.773 56.287 0.114 0.000 0.942 146 K CB -0.218 32.375 32.500 0.155 0.000 0.724 146 K HN 0.227 nan 8.250 nan 0.000 0.446 147 E N 0.828 121.031 120.200 0.005 0.000 2.118 147 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 147 E C 1.658 178.176 176.600 -0.136 0.000 0.992 147 E CA 0.867 57.246 56.400 -0.035 0.000 0.804 147 E CB 0.033 29.737 29.700 0.007 0.000 0.741 147 E HN 0.056 nan 8.360 nan 0.000 0.458 148 L N -0.836 120.240 121.223 -0.245 0.000 2.131 148 L HA 0.021 4.361 4.340 -0.000 0.000 0.206 148 L C 0.054 176.482 176.870 -0.737 0.000 1.087 148 L CA 1.326 55.872 54.840 -0.490 0.000 0.767 148 L CB 0.103 41.791 42.059 -0.618 0.000 0.917 148 L HN 0.134 nan 8.230 nan 0.000 0.441 149 Y N -0.123 119.933 120.300 -0.406 0.000 2.787 149 Y HA 0.341 4.891 4.550 -0.000 0.000 0.352 149 Y C -1.647 174.160 175.900 -0.155 0.000 1.027 149 Y CA -1.876 56.044 58.100 -0.300 0.000 1.219 149 Y CB 0.445 38.653 38.460 -0.420 0.000 1.110 149 Y HN 0.059 nan 8.280 nan 0.000 0.614 150 P HA 0.019 nan 4.420 nan 0.000 0.231 150 P C 0.149 177.472 177.300 0.038 0.000 1.168 150 P CA 0.757 63.867 63.100 0.016 0.000 0.779 150 P CB 0.638 32.331 31.700 -0.013 0.000 0.844 151 T N 1.481 116.060 114.554 0.043 0.000 3.327 151 T HA 0.420 4.770 4.350 -0.000 0.000 0.373 151 T C 0.165 174.897 174.700 0.054 0.000 1.589 151 T CA -0.266 61.858 62.100 0.040 0.000 1.497 151 T CB -0.265 68.617 68.868 0.022 0.000 1.032 151 T HN -0.077 nan 8.240 nan 0.000 0.640 152 I N 2.133 122.741 120.570 0.064 0.000 2.315 152 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 152 I C -0.266 175.874 176.117 0.039 0.000 1.006 152 I CA -0.794 60.540 61.300 0.057 0.000 1.265 152 I CB 1.394 39.438 38.000 0.073 0.000 1.387 152 I HN 0.130 nan 8.210 nan 0.000 0.475 153 V N 7.494 127.422 119.914 0.023 0.000 2.443 153 V HA 0.329 4.449 4.120 -0.000 0.000 0.293 153 V C -0.263 175.831 176.094 0.001 0.000 1.021 153 V CA -0.598 61.711 62.300 0.014 0.000 0.848 153 V CB 2.032 33.860 31.823 0.008 0.000 0.998 153 V HN 0.396 nan 8.190 nan 0.000 0.424 154 V N 3.728 123.649 119.914 0.012 0.000 2.289 154 V HA 0.349 4.469 4.120 -0.000 0.000 0.272 154 V C -0.222 175.865 176.094 -0.011 0.000 1.026 154 V CA -0.488 61.812 62.300 -0.000 0.000 0.807 154 V CB 1.407 33.269 31.823 0.065 0.000 1.044 154 V HN 0.811 nan 8.190 nan 0.000 0.443 155 D N 6.007 126.390 120.400 -0.028 0.000 2.453 155 D HA 0.444 5.083 4.640 -0.000 0.000 0.223 155 D C -0.246 176.026 176.300 -0.047 0.000 1.183 155 D CA 0.225 54.208 54.000 -0.028 0.000 0.933 155 D CB 0.584 41.374 40.800 -0.017 0.000 1.038 155 D HN 0.658 nan 8.370 nan 0.000 0.513 156 I N -0.051 120.470 120.570 -0.081 0.000 3.191 156 I HA 0.626 4.796 4.170 -0.000 0.000 0.313 156 I C -1.118 174.874 176.117 -0.207 0.000 1.193 156 I CA -1.221 60.004 61.300 -0.126 0.000 0.968 156 I CB 2.380 40.252 38.000 -0.213 0.000 1.262 156 I HN 0.084 nan 8.210 nan 0.000 0.456 157 N N 0.370 118.939 118.700 -0.219 0.000 2.774 157 N HA 0.549 5.289 4.740 -0.000 0.000 0.264 157 N C -1.321 173.964 175.510 -0.375 0.000 1.415 157 N CA -0.790 52.080 53.050 -0.299 0.000 0.815 157 N CB 1.409 39.884 38.487 -0.019 0.000 1.514 157 N HN 0.575 nan 8.380 nan 0.000 0.523 158 F N -0.595 119.508 119.950 0.256 0.000 2.772 158 F HA 0.467 4.994 4.527 -0.000 0.000 0.302 158 F C 1.026 176.981 175.800 0.258 0.000 1.136 158 F CA -0.711 57.433 58.000 0.240 0.000 1.322 158 F CB -0.634 38.309 39.000 -0.095 0.000 0.967 158 F HN 0.532 nan 8.300 nan 0.000 0.513 159 N N 0.344 119.272 118.700 0.379 0.000 2.149 159 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 159 N C 1.619 177.292 175.510 0.271 0.000 1.019 159 N CA 1.268 54.538 53.050 0.367 0.000 0.857 159 N CB -0.060 38.556 38.487 0.215 0.000 0.997 159 N HN 0.469 nan 8.380 nan 0.000 0.426 160 Q N -0.193 119.694 119.800 0.145 0.000 2.119 160 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 160 Q C 1.387 177.324 176.000 -0.106 0.000 0.972 160 Q CA 1.084 56.913 55.803 0.044 0.000 0.847 160 Q CB -0.062 28.634 28.738 -0.070 0.000 0.903 160 Q HN 0.414 nan 8.270 nan 0.000 0.433 161 F N -0.723 119.226 119.950 -0.001 0.000 2.146 161 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 161 F C 1.753 177.492 175.800 -0.100 0.000 1.096 161 F CA 0.824 58.734 58.000 -0.150 0.000 1.275 161 F CB -0.313 38.542 39.000 -0.241 0.000 1.008 161 F HN 0.007 nan 8.300 nan 0.000 0.480 162 F N 0.659 120.747 119.950 0.230 0.000 2.134 162 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 162 F C 2.204 178.054 175.800 0.083 0.000 1.097 162 F CA 1.174 59.252 58.000 0.129 0.000 1.264 162 F CB -0.993 38.081 39.000 0.122 0.000 1.001 162 F HN -0.066 nan 8.300 nan 0.000 0.479 163 D N 0.281 120.841 120.400 0.267 0.000 2.097 163 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 163 D C 2.495 178.855 176.300 0.100 0.000 0.989 163 D CA 1.204 55.305 54.000 0.167 0.000 0.827 163 D CB -0.645 40.254 40.800 0.164 0.000 0.966 163 D HN 0.220 nan 8.370 nan 0.000 0.456 164 L N 0.541 121.773 121.223 0.015 0.000 2.083 164 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 164 L C 2.481 179.370 176.870 0.032 0.000 1.083 164 L CA 1.107 55.904 54.840 -0.071 0.000 0.752 164 L CB -0.323 41.575 42.059 -0.267 0.000 0.899 164 L HN 0.001 nan 8.230 nan 0.000 0.433 165 K N -0.138 120.317 120.400 0.092 0.000 2.057 165 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 165 K C 2.243 179.001 176.600 0.264 0.000 1.050 165 K CA 1.150 57.554 56.287 0.195 0.000 0.935 165 K CB -0.053 32.554 32.500 0.179 0.000 0.715 165 K HN 0.221 nan 8.250 nan 0.000 0.439 166 Q N 0.681 120.598 119.800 0.195 0.000 2.124 166 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 166 Q C 2.148 178.259 176.000 0.185 0.000 0.977 166 Q CA 1.264 57.176 55.803 0.181 0.000 0.850 166 Q CB -0.035 28.783 28.738 0.132 0.000 0.901 166 Q HN 0.342 nan 8.270 nan 0.000 0.429 167 L N 0.630 121.938 121.223 0.141 0.000 2.056 167 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 167 L C 2.252 179.200 176.870 0.130 0.000 1.078 167 L CA 1.352 56.257 54.840 0.107 0.000 0.749 167 L CB -0.754 41.343 42.059 0.063 0.000 0.901 167 L HN 0.291 nan 8.230 nan 0.000 0.433 168 L N -1.309 120.006 121.223 0.154 0.000 2.042 168 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 168 L C 2.187 179.133 176.870 0.127 0.000 1.076 168 L CA 1.919 56.831 54.840 0.121 0.000 0.749 168 L CB -0.754 41.351 42.059 0.076 0.000 0.893 168 L HN 0.344 nan 8.230 nan 0.000 0.432 169 Y N -0.553 119.845 120.300 0.163 0.000 2.395 169 Y HA -0.136 4.414 4.550 -0.000 0.000 0.293 169 Y C 2.624 178.626 175.900 0.171 0.000 1.123 169 Y CA 1.360 59.606 58.100 0.245 0.000 1.227 169 Y CB 0.023 38.631 38.460 0.246 0.000 1.012 169 Y HN 0.363 nan 8.280 nan 0.000 0.552 170 E N 0.782 121.123 120.200 0.235 0.000 2.046 170 E HA -0.237 4.113 4.350 -0.000 0.000 0.190 170 E C 2.166 178.792 176.600 0.043 0.000 0.982 170 E CA 1.026 57.504 56.400 0.129 0.000 0.800 170 E CB -0.004 29.752 29.700 0.093 0.000 0.756 170 E HN 0.335 nan 8.360 nan 0.000 0.449 171 K N -0.412 119.992 120.400 0.007 0.000 2.097 171 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 171 K C 0.944 177.309 176.600 -0.392 0.000 1.049 171 K CA 1.222 57.409 56.287 -0.167 0.000 0.933 171 K CB -0.063 32.346 32.500 -0.151 0.000 0.717 171 K HN 0.096 nan 8.250 nan 0.000 0.442 172 F N -0.252 119.566 119.950 -0.221 0.000 2.668 172 F HA 0.260 4.787 4.527 -0.000 0.000 0.297 172 F C 1.612 177.392 175.800 -0.032 0.000 1.124 172 F CA -0.209 57.632 58.000 -0.266 0.000 1.353 172 F CB 0.782 39.288 39.000 -0.824 0.000 0.992 172 F HN 0.098 nan 8.300 nan 0.000 0.524 173 G N -0.788 108.088 108.800 0.126 0.000 2.534 173 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.217 173 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.217 173 G C 0.909 175.888 174.900 0.131 0.000 1.128 173 G CA 0.526 45.733 45.100 0.178 0.000 0.784 173 G HN 0.192 nan 8.290 nan 0.000 0.542 174 D N 0.315 120.761 120.400 0.076 0.000 2.559 174 D HA 0.093 4.733 4.640 -0.000 0.000 0.234 174 D C -0.648 175.696 176.300 0.074 0.000 1.226 174 D CA -0.127 53.911 54.000 0.062 0.000 0.830 174 D CB 0.848 41.662 40.800 0.023 0.000 1.028 174 D HN 0.106 nan 8.370 nan 0.000 0.492 175 D N 1.427 121.910 120.400 0.138 0.000 2.472 175 D HA 0.023 4.663 4.640 -0.000 0.000 0.234 175 D C 1.144 177.560 176.300 0.192 0.000 1.088 175 D CA -0.292 53.813 54.000 0.175 0.000 0.882 175 D CB 1.264 42.228 40.800 0.273 0.000 1.037 175 D HN -0.007 nan 8.370 nan 0.000 0.520 176 E N 2.792 123.065 120.200 0.120 0.000 2.085 176 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 176 E C 1.282 177.930 176.600 0.080 0.000 0.994 176 E CA 1.141 57.594 56.400 0.088 0.000 0.801 176 E CB 0.278 30.013 29.700 0.058 0.000 0.743 176 E HN 0.591 nan 8.360 nan 0.000 0.453 177 E N -0.625 119.634 120.200 0.098 0.000 2.077 177 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 177 E C 1.845 178.500 176.600 0.092 0.000 0.989 177 E CA 1.186 57.635 56.400 0.082 0.000 0.800 177 E CB -0.198 29.555 29.700 0.089 0.000 0.746 177 E HN 0.340 nan 8.360 nan 0.000 0.452 178 F N 1.167 121.120 119.950 0.004 0.000 2.113 178 F HA -0.114 4.413 4.527 -0.000 0.000 0.297 178 F C 1.911 177.677 175.800 -0.057 0.000 1.103 178 F CA 1.159 59.120 58.000 -0.064 0.000 1.248 178 F CB -0.323 38.625 39.000 -0.088 0.000 0.999 178 F HN -0.042 nan 8.300 nan 0.000 0.475 179 L N -0.037 121.094 121.223 -0.154 0.000 2.187 179 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 179 L C 1.697 178.456 176.870 -0.185 0.000 1.100 179 L CA 1.049 55.768 54.840 -0.203 0.000 0.765 179 L CB -0.540 41.548 42.059 0.049 0.000 0.904 179 L HN 0.223 nan 8.230 nan 0.000 0.437 180 L N -0.864 120.284 121.223 -0.125 0.000 2.769 180 L HA 0.141 4.481 4.340 -0.000 0.000 0.240 180 L C 0.481 177.293 176.870 -0.096 0.000 1.163 180 L CA -0.337 54.453 54.840 -0.084 0.000 0.962 180 L CB 0.163 42.202 42.059 -0.033 0.000 1.258 180 L HN -0.042 nan 8.230 nan 0.000 0.513 181 K N 1.226 121.532 120.400 -0.157 0.000 2.322 181 K HA 0.283 4.603 4.320 -0.000 0.000 0.283 181 K C -0.453 176.085 176.600 -0.103 0.000 1.042 181 K CA -0.083 56.136 56.287 -0.113 0.000 0.958 181 K CB 0.975 33.410 32.500 -0.107 0.000 0.984 181 K HN -0.185 nan 8.250 nan 0.000 0.473 182 V N 4.414 124.294 119.914 -0.057 0.000 2.649 182 V HA 0.376 4.496 4.120 -0.000 0.000 0.292 182 V C 0.786 176.861 176.094 -0.031 0.000 1.055 182 V CA -0.336 61.939 62.300 -0.042 0.000 1.023 182 V CB 0.909 32.717 31.823 -0.026 0.000 0.992 182 V HN 1.046 nan 8.190 nan 0.000 0.480 183 A N 0.000 122.805 122.820 -0.024 0.000 2.254 183 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 183 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 183 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 183 A HN 0.000 nan 8.150 nan 0.000 0.486