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 2v79_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKQQFIDMQ EQGTSTIPNL LLTHYKQLGL NETELILLLK IKMHLEKGSY DATA SEQUENCE FPTPNQLQEG MSISVEECTN RLRMFIQKGF LFIEECEDQN GIKFEKYSLQ DATA SEQUENCE PLWGKLYEYI QLAQNQT 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 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.649 32.600 0.081 0.000 1.302 2 K N 2.505 122.931 120.400 0.043 0.000 2.127 2 K HA 0.354 4.675 4.320 0.001 0.000 0.240 2 K C 0.502 177.137 176.600 0.058 0.000 1.024 2 K CA -0.473 55.833 56.287 0.032 0.000 0.918 2 K CB 0.966 33.479 32.500 0.022 0.000 1.108 2 K HN 0.756 nan 8.250 nan 0.000 0.485 3 K N 0.840 121.260 120.400 0.034 0.000 2.020 3 K HA -0.288 4.033 4.320 0.001 0.000 0.212 3 K C 1.885 178.551 176.600 0.110 0.000 1.050 3 K CA 1.900 58.217 56.287 0.050 0.000 0.929 3 K CB 0.037 32.547 32.500 0.016 0.000 0.714 3 K HN 0.316 nan 8.250 nan 0.000 0.443 4 Q N 0.791 120.634 119.800 0.072 0.000 2.167 4 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 4 Q C 1.842 177.884 176.000 0.069 0.000 0.970 4 Q CA 1.673 57.516 55.803 0.065 0.000 0.855 4 Q CB 0.073 28.833 28.738 0.036 0.000 0.911 4 Q HN 0.437 nan 8.270 nan 0.000 0.438 5 Q N -1.223 118.622 119.800 0.074 0.000 2.119 5 Q HA -0.138 4.203 4.340 0.001 0.000 0.201 5 Q C 1.784 177.833 176.000 0.081 0.000 0.972 5 Q CA 1.362 57.202 55.803 0.061 0.000 0.847 5 Q CB -0.291 28.480 28.738 0.056 0.000 0.903 5 Q HN 0.424 nan 8.270 nan 0.000 0.433 6 F N 1.391 121.337 119.950 -0.007 0.000 2.102 6 F HA -0.193 4.335 4.527 0.001 0.000 0.298 6 F C 1.901 177.697 175.800 -0.008 0.000 1.105 6 F CA 1.281 59.277 58.000 -0.007 0.000 1.239 6 F CB -0.076 38.921 39.000 -0.006 0.000 0.991 6 F HN -0.064 nan 8.300 nan 0.000 0.474 7 I N 0.376 121.049 120.570 0.172 0.000 2.163 7 I HA -0.336 3.835 4.170 0.001 0.000 0.243 7 I C 1.997 178.075 176.117 -0.067 0.000 1.085 7 I CA 1.661 62.990 61.300 0.048 0.000 1.347 7 I CB -0.655 37.403 38.000 0.097 0.000 1.044 7 I HN 0.137 nan 8.210 nan 0.000 0.408 8 D N 0.439 120.815 120.400 -0.040 0.000 2.117 8 D HA -0.226 4.414 4.640 0.001 0.000 0.197 8 D C 2.078 178.320 176.300 -0.098 0.000 0.987 8 D CA 1.303 55.271 54.000 -0.054 0.000 0.829 8 D CB -0.283 40.500 40.800 -0.029 0.000 0.961 8 D HN 0.343 nan 8.370 nan 0.000 0.460 9 M N 0.261 119.779 119.600 -0.136 0.000 2.086 9 M HA -0.212 4.269 4.480 0.001 0.000 0.261 9 M C 1.901 178.070 176.300 -0.218 0.000 1.067 9 M CA 1.440 56.638 55.300 -0.170 0.000 1.116 9 M CB 0.058 32.545 32.600 -0.189 0.000 1.348 9 M HN -0.165 nan 8.290 nan 0.000 0.407 10 Q N 0.516 120.113 119.800 -0.337 0.000 2.135 10 Q HA -0.181 4.160 4.340 0.001 0.000 0.204 10 Q C 1.865 177.771 176.000 -0.158 0.000 0.981 10 Q CA 1.531 57.159 55.803 -0.293 0.000 0.856 10 Q CB -0.469 28.047 28.738 -0.370 0.000 0.902 10 Q HN 0.638 nan 8.270 nan 0.000 0.425 11 E N 0.353 120.476 120.200 -0.127 0.000 2.268 11 E HA -0.130 4.220 4.350 0.001 0.000 0.195 11 E C 1.860 178.412 176.600 -0.080 0.000 0.995 11 E CA 0.465 56.816 56.400 -0.083 0.000 0.836 11 E CB 0.113 29.775 29.700 -0.062 0.000 0.763 11 E HN 0.403 nan 8.360 nan 0.000 0.491 12 Q N 0.068 119.813 119.800 -0.091 0.000 2.224 12 Q HA -0.022 4.319 4.340 0.001 0.000 0.203 12 Q C 1.254 177.206 176.000 -0.080 0.000 0.970 12 Q CA 0.980 56.731 55.803 -0.086 0.000 0.865 12 Q CB -0.158 28.528 28.738 -0.086 0.000 0.922 12 Q HN 0.269 nan 8.270 nan 0.000 0.445 13 G N 0.170 108.922 108.800 -0.079 0.000 2.681 13 G HA2 -0.212 3.748 3.960 0.001 0.000 0.220 13 G HA3 -0.212 3.748 3.960 0.001 0.000 0.220 13 G C -0.642 174.226 174.900 -0.055 0.000 1.353 13 G CA -0.156 44.907 45.100 -0.062 0.000 0.872 13 G HN 0.188 nan 8.290 nan 0.000 0.557 14 T N 0.763 115.295 114.554 -0.038 0.000 2.879 14 T HA 0.653 5.003 4.350 0.001 0.000 0.290 14 T C 0.186 174.878 174.700 -0.014 0.000 0.993 14 T CA 0.126 62.210 62.100 -0.028 0.000 0.975 14 T CB 1.649 70.504 68.868 -0.022 0.000 0.981 14 T HN 0.834 nan 8.240 nan 0.000 0.439 15 S N 2.558 118.251 115.700 -0.011 0.000 2.592 15 S HA 0.621 5.092 4.470 0.001 0.000 0.271 15 S C 0.485 175.093 174.600 0.014 0.000 1.326 15 S CA -0.679 57.524 58.200 0.005 0.000 1.024 15 S CB 0.572 63.774 63.200 0.003 0.000 0.921 15 S HN 0.868 nan 8.310 nan 0.000 0.527 16 T N 0.264 114.837 114.554 0.032 0.000 2.861 16 T HA 0.709 5.059 4.350 0.001 0.000 0.287 16 T C -0.621 174.118 174.700 0.066 0.000 1.003 16 T CA -0.659 61.463 62.100 0.036 0.000 0.977 16 T CB 0.958 69.842 68.868 0.027 0.000 0.996 16 T HN 0.556 nan 8.240 nan 0.000 0.448 17 I N 2.840 123.447 120.570 0.062 0.000 2.499 17 I HA 0.487 4.657 4.170 0.001 0.000 0.288 17 I C -2.689 173.482 176.117 0.089 0.000 1.048 17 I CA -2.862 58.497 61.300 0.098 0.000 1.062 17 I CB 2.214 40.257 38.000 0.072 0.000 1.238 17 I HN 0.460 nan 8.210 nan 0.000 0.426 18 P HA 0.177 nan 4.420 nan 0.000 0.263 18 P C -0.020 177.345 177.300 0.108 0.000 1.195 18 P CA -0.032 63.123 63.100 0.092 0.000 0.762 18 P CB 0.445 32.208 31.700 0.105 0.000 0.799 19 N N 1.903 120.652 118.700 0.082 0.000 2.364 19 N HA -0.124 4.616 4.740 0.001 0.000 0.183 19 N C 1.352 176.925 175.510 0.105 0.000 1.022 19 N CA 0.739 53.836 53.050 0.079 0.000 0.883 19 N CB -0.348 38.173 38.487 0.056 0.000 0.965 19 N HN 0.286 nan 8.380 nan 0.000 0.438 20 L N 0.610 121.923 121.223 0.150 0.000 2.083 20 L HA -0.060 4.280 4.340 0.001 0.000 0.209 20 L C 2.012 179.016 176.870 0.223 0.000 1.083 20 L CA 1.020 56.002 54.840 0.237 0.000 0.752 20 L CB -0.806 41.395 42.059 0.236 0.000 0.899 20 L HN 0.125 nan 8.230 nan 0.000 0.433 21 L N -1.408 119.935 121.223 0.200 0.000 2.072 21 L HA -0.121 4.220 4.340 0.001 0.000 0.205 21 L C 2.220 179.208 176.870 0.197 0.000 1.079 21 L CA 1.465 56.426 54.840 0.202 0.000 0.752 21 L CB -0.762 41.444 42.059 0.246 0.000 0.906 21 L HN 0.251 nan 8.230 nan 0.000 0.436 22 L N -0.487 120.828 121.223 0.153 0.000 2.191 22 L HA -0.138 4.202 4.340 0.001 0.000 0.212 22 L C 2.245 179.208 176.870 0.155 0.000 1.103 22 L CA 2.342 57.279 54.840 0.163 0.000 0.769 22 L CB -0.870 41.238 42.059 0.083 0.000 0.908 22 L HN 0.625 nan 8.230 nan 0.000 0.438 23 T N -5.889 108.643 114.554 -0.036 0.000 3.040 23 T HA 0.085 4.436 4.350 0.001 0.000 0.250 23 T C 1.138 175.416 174.700 -0.703 0.000 1.058 23 T CA 0.268 62.166 62.100 -0.337 0.000 0.988 23 T CB -0.294 68.336 68.868 -0.396 0.000 0.993 23 T HN 0.425 nan 8.240 nan 0.000 0.519 24 H N -0.030 118.941 119.070 -0.164 0.000 3.052 24 H HA 0.213 4.771 4.556 0.003 0.000 0.257 24 H C 1.087 176.240 175.328 -0.290 0.000 1.193 24 H CA -0.303 55.532 56.048 -0.354 0.000 1.072 24 H CB 0.023 29.378 29.762 -0.678 0.000 1.685 24 H HN 0.589 nan 8.280 nan 0.000 0.630 25 Y N 1.201 121.461 120.300 -0.067 0.000 2.207 25 Y HA -0.102 4.448 4.550 0.001 0.000 0.287 25 Y C 2.213 178.091 175.900 -0.036 0.000 1.156 25 Y CA 0.984 59.054 58.100 -0.051 0.000 1.182 25 Y CB -0.277 38.144 38.460 -0.066 0.000 0.979 25 Y HN -0.136 nan 8.280 nan 0.000 0.521 26 K N 0.229 120.360 120.400 -0.448 0.000 2.057 26 K HA -0.221 4.100 4.320 0.001 0.000 0.207 26 K C 2.020 178.580 176.600 -0.067 0.000 1.049 26 K CA 1.951 58.101 56.287 -0.229 0.000 0.931 26 K CB -0.130 32.165 32.500 -0.342 0.000 0.714 26 K HN 0.445 nan 8.250 nan 0.000 0.440 27 Q N 0.060 119.812 119.800 -0.080 0.000 2.291 27 Q HA -0.086 4.254 4.340 0.001 0.000 0.205 27 Q C 1.493 177.534 176.000 0.068 0.000 0.970 27 Q CA 0.731 56.537 55.803 0.006 0.000 0.876 27 Q CB 0.142 28.881 28.738 0.001 0.000 0.935 27 Q HN 0.117 nan 8.270 nan 0.000 0.455 28 L N -1.517 119.752 121.223 0.077 0.000 2.418 28 L HA 0.162 4.502 4.340 0.001 0.000 0.218 28 L C 1.314 178.367 176.870 0.306 0.000 1.125 28 L CA 1.499 56.455 54.840 0.194 0.000 0.835 28 L CB -0.159 42.032 42.059 0.219 0.000 0.953 28 L HN 0.351 nan 8.230 nan 0.000 0.454 29 G N -1.352 107.574 108.800 0.211 0.000 2.154 29 G HA2 -0.181 3.779 3.960 0.001 0.000 0.186 29 G HA3 -0.181 3.779 3.960 0.001 0.000 0.186 29 G C 0.104 175.076 174.900 0.121 0.000 1.000 29 G CA -0.185 45.053 45.100 0.231 0.000 0.664 29 G HN 0.180 nan 8.290 nan 0.000 0.513 30 L N 1.090 122.348 121.223 0.058 0.000 2.344 30 L HA 0.615 4.955 4.340 0.001 0.000 0.272 30 L C 0.615 177.568 176.870 0.139 0.000 1.035 30 L CA -1.109 53.723 54.840 -0.013 0.000 0.807 30 L CB 1.386 43.386 42.059 -0.098 0.000 1.237 30 L HN 0.400 nan 8.230 nan 0.000 0.442 31 N N -0.108 118.638 118.700 0.076 0.000 2.604 31 N HA 0.194 4.934 4.740 0.001 0.000 0.297 31 N C 0.286 175.806 175.510 0.017 0.000 1.266 31 N CA -0.665 52.455 53.050 0.117 0.000 0.961 31 N CB 0.568 39.087 38.487 0.055 0.000 1.166 31 N HN 0.411 nan 8.380 nan 0.000 0.601 32 E N -0.880 119.324 120.200 0.006 0.000 2.072 32 E HA -0.068 4.283 4.350 0.001 0.000 0.191 32 E C 1.389 177.905 176.600 -0.141 0.000 0.985 32 E CA 1.781 58.096 56.400 -0.142 0.000 0.801 32 E CB -0.567 29.103 29.700 -0.050 0.000 0.750 32 E HN 0.703 nan 8.360 nan 0.000 0.452 33 T N 0.653 115.163 114.554 -0.073 0.000 2.777 33 T HA -0.130 4.220 4.350 0.001 0.000 0.266 33 T C 1.546 176.218 174.700 -0.046 0.000 1.040 33 T CA 1.411 63.475 62.100 -0.060 0.000 1.141 33 T CB -0.216 68.625 68.868 -0.046 0.000 0.868 33 T HN 0.207 nan 8.240 nan 0.000 0.444 34 E N 0.554 120.739 120.200 -0.025 0.000 2.077 34 E HA -0.089 4.262 4.350 0.001 0.000 0.193 34 E C 2.111 178.703 176.600 -0.012 0.000 0.989 34 E CA 0.751 57.212 56.400 0.101 0.000 0.800 34 E CB -0.254 29.515 29.700 0.115 0.000 0.746 34 E HN 0.201 nan 8.360 nan 0.000 0.452 35 L N 1.094 122.210 121.223 -0.178 0.000 2.012 35 L HA -0.206 4.134 4.340 0.001 0.000 0.210 35 L C 1.999 178.744 176.870 -0.208 0.000 1.073 35 L CA 1.575 56.245 54.840 -0.283 0.000 0.748 35 L CB -0.314 41.435 42.059 -0.516 0.000 0.891 35 L HN 0.140 nan 8.230 nan 0.000 0.431 36 I N -0.785 119.686 120.570 -0.165 0.000 2.226 36 I HA -0.250 3.921 4.170 0.001 0.000 0.245 36 I C 2.481 178.556 176.117 -0.070 0.000 1.100 36 I CA 1.163 62.398 61.300 -0.109 0.000 1.374 36 I CB -1.386 36.561 38.000 -0.087 0.000 1.057 36 I HN 0.352 nan 8.210 nan 0.000 0.413 37 L N 0.924 122.124 121.223 -0.038 0.000 2.012 37 L HA -0.166 4.174 4.340 0.001 0.000 0.210 37 L C 2.405 179.240 176.870 -0.057 0.000 1.073 37 L CA 1.776 56.618 54.840 0.003 0.000 0.748 37 L CB -0.830 41.299 42.059 0.115 0.000 0.891 37 L HN 0.123 nan 8.230 nan 0.000 0.431 38 L N -1.379 119.748 121.223 -0.160 0.000 2.131 38 L HA -0.245 4.095 4.340 0.001 0.000 0.210 38 L C 2.482 179.249 176.870 -0.172 0.000 1.092 38 L CA 1.097 55.761 54.840 -0.294 0.000 0.759 38 L CB -0.515 41.254 42.059 -0.484 0.000 0.903 38 L HN 0.317 nan 8.230 nan 0.000 0.435 39 L N -0.619 120.534 121.223 -0.115 0.000 2.109 39 L HA -0.180 4.161 4.340 0.001 0.000 0.207 39 L C 2.605 179.471 176.870 -0.006 0.000 1.086 39 L CA 1.211 56.022 54.840 -0.050 0.000 0.760 39 L CB -0.432 41.598 42.059 -0.049 0.000 0.910 39 L HN 0.207 nan 8.230 nan 0.000 0.437 40 K N 0.297 120.697 120.400 0.000 0.000 2.097 40 K HA -0.134 4.186 4.320 0.001 0.000 0.206 40 K C 2.066 178.753 176.600 0.144 0.000 1.049 40 K CA 1.238 57.569 56.287 0.075 0.000 0.933 40 K CB -0.174 32.368 32.500 0.069 0.000 0.717 40 K HN 0.253 nan 8.250 nan 0.000 0.442 41 I N 1.381 121.965 120.570 0.023 0.000 2.163 41 I HA -0.325 3.846 4.170 0.001 0.000 0.243 41 I C 2.606 178.790 176.117 0.113 0.000 1.085 41 I CA 1.332 62.640 61.300 0.013 0.000 1.347 41 I CB -0.242 37.644 38.000 -0.189 0.000 1.044 41 I HN 0.166 nan 8.210 nan 0.000 0.408 42 K N 0.862 121.300 120.400 0.064 0.000 2.063 42 K HA -0.261 4.060 4.320 0.001 0.000 0.208 42 K C 2.300 178.970 176.600 0.116 0.000 1.048 42 K CA 1.798 58.150 56.287 0.108 0.000 0.928 42 K CB -0.141 32.419 32.500 0.101 0.000 0.713 42 K HN 0.231 nan 8.250 nan 0.000 0.442 43 M N 0.105 119.756 119.600 0.085 0.000 2.080 43 M HA -0.229 4.252 4.480 0.001 0.000 0.260 43 M C 1.929 178.231 176.300 0.003 0.000 1.068 43 M CA 1.727 57.045 55.300 0.029 0.000 1.109 43 M CB -0.330 32.262 32.600 -0.014 0.000 1.342 43 M HN 0.307 nan 8.290 nan 0.000 0.405 44 H N 0.585 119.678 119.070 0.038 0.000 2.319 44 H HA -0.154 4.402 4.556 0.001 0.000 0.299 44 H C 2.202 177.568 175.328 0.063 0.000 1.092 44 H CA 2.145 58.218 56.048 0.042 0.000 1.302 44 H CB -0.530 29.273 29.762 0.068 0.000 1.373 44 H HN 0.449 nan 8.280 nan 0.000 0.497 45 L N 0.613 121.990 121.223 0.258 0.000 2.081 45 L HA -0.200 4.140 4.340 0.001 0.000 0.212 45 L C 2.113 179.107 176.870 0.206 0.000 1.080 45 L CA 1.371 56.387 54.840 0.292 0.000 0.754 45 L CB -0.379 41.855 42.059 0.292 0.000 0.893 45 L HN 0.285 nan 8.230 nan 0.000 0.433 46 E N 0.119 120.394 120.200 0.124 0.000 2.482 46 E HA -0.144 4.206 4.350 0.001 0.000 0.196 46 E C 1.253 177.868 176.600 0.025 0.000 1.047 46 E CA 0.437 56.885 56.400 0.079 0.000 0.869 46 E CB 0.197 29.931 29.700 0.058 0.000 0.836 46 E HN 0.520 nan 8.360 nan 0.000 0.520 47 K N -1.434 118.957 120.400 -0.015 0.000 2.506 47 K HA 0.277 4.598 4.320 0.001 0.000 0.204 47 K C 0.746 177.268 176.600 -0.129 0.000 1.045 47 K CA 0.298 56.544 56.287 -0.068 0.000 1.074 47 K CB 0.754 33.191 32.500 -0.105 0.000 0.842 47 K HN 0.018 nan 8.250 nan 0.000 0.514 48 G N 0.940 109.627 108.800 -0.189 0.000 2.147 48 G HA2 -0.293 3.667 3.960 0.001 0.000 0.244 48 G HA3 -0.293 3.667 3.960 0.001 0.000 0.244 48 G C -0.184 174.240 174.900 -0.794 0.000 1.005 48 G CA 0.384 45.138 45.100 -0.576 0.000 0.713 48 G HN 0.390 nan 8.290 nan 0.000 0.515 49 S N 0.039 115.501 115.700 -0.397 0.000 2.543 49 S HA 0.608 5.079 4.470 0.001 0.000 0.299 49 S C 1.194 175.809 174.600 0.026 0.000 1.125 49 S CA -0.607 57.513 58.200 -0.133 0.000 1.098 49 S CB 0.069 63.388 63.200 0.199 0.000 1.063 49 S HN 0.291 nan 8.310 nan 0.000 0.493 50 Y N 2.806 123.221 120.300 0.192 0.000 2.517 50 Y HA 0.356 4.906 4.550 0.001 0.000 0.281 50 Y C 0.476 176.530 175.900 0.255 0.000 1.125 50 Y CA -0.217 58.020 58.100 0.228 0.000 1.283 50 Y CB 0.139 38.753 38.460 0.256 0.000 1.042 50 Y HN 0.728 nan 8.280 nan 0.000 0.547 51 F N 2.021 122.036 119.950 0.108 0.000 2.706 51 F HA 0.423 4.950 4.527 0.001 0.000 0.365 51 F C -2.796 173.007 175.800 0.006 0.000 1.469 51 F CA -3.235 54.704 58.000 -0.101 0.000 1.110 51 F CB 0.258 39.155 39.000 -0.170 0.000 1.893 51 F HN -0.217 nan 8.300 nan 0.000 0.573 52 P HA 0.153 nan 4.420 nan 0.000 0.269 52 P C 0.067 177.206 177.300 -0.268 0.000 1.209 52 P CA 0.105 63.079 63.100 -0.209 0.000 0.776 52 P CB 0.777 32.144 31.700 -0.555 0.000 0.876 53 T N -0.267 114.160 114.554 -0.211 0.000 2.900 53 T HA 0.140 4.491 4.350 0.001 0.000 0.307 53 T C -1.737 172.871 174.700 -0.155 0.000 1.065 53 T CA -1.276 60.711 62.100 -0.189 0.000 1.105 53 T CB -0.069 68.734 68.868 -0.109 0.000 0.979 53 T HN 0.186 nan 8.240 nan 0.000 0.544 54 P HA -0.117 nan 4.420 nan 0.000 0.217 54 P C 1.501 178.757 177.300 -0.074 0.000 1.148 54 P CA 0.929 63.974 63.100 -0.092 0.000 0.828 54 P CB -0.039 31.619 31.700 -0.070 0.000 0.783 55 N N -0.353 118.309 118.700 -0.063 0.000 2.069 55 N HA -0.197 4.544 4.740 0.001 0.000 0.191 55 N C 1.770 177.256 175.510 -0.039 0.000 1.031 55 N CA 1.567 54.591 53.050 -0.044 0.000 0.852 55 N CB -0.587 37.880 38.487 -0.034 0.000 1.018 55 N HN 0.162 nan 8.380 nan 0.000 0.423 56 Q N -0.379 119.390 119.800 -0.050 0.000 2.084 56 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 56 Q C 2.180 178.166 176.000 -0.023 0.000 0.978 56 Q CA 1.266 57.051 55.803 -0.029 0.000 0.844 56 Q CB -0.126 28.584 28.738 -0.047 0.000 0.898 56 Q HN 0.432 nan 8.270 nan 0.000 0.426 57 L N 0.465 121.642 121.223 -0.076 0.000 2.056 57 L HA -0.224 4.117 4.340 0.001 0.000 0.207 57 L C 2.486 179.339 176.870 -0.027 0.000 1.078 57 L CA 1.249 56.052 54.840 -0.060 0.000 0.749 57 L CB -0.391 41.603 42.059 -0.109 0.000 0.901 57 L HN 0.301 nan 8.230 nan 0.000 0.433 58 Q N 0.223 120.002 119.800 -0.036 0.000 2.378 58 Q HA -0.113 4.227 4.340 0.001 0.000 0.205 58 Q C 0.801 176.790 176.000 -0.018 0.000 0.954 58 Q CA 0.552 56.337 55.803 -0.030 0.000 0.901 58 Q CB -0.466 28.250 28.738 -0.037 0.000 0.981 58 Q HN 0.221 nan 8.270 nan 0.000 0.483 59 E N 0.964 121.157 120.200 -0.010 0.000 2.406 59 E HA 0.311 4.662 4.350 0.001 0.000 0.258 59 E C 0.681 177.281 176.600 -0.000 0.000 1.043 59 E CA 1.210 57.608 56.400 -0.004 0.000 0.929 59 E CB -0.275 29.427 29.700 0.003 0.000 0.969 59 E HN 0.463 nan 8.360 nan 0.000 0.462 60 G N 3.876 112.673 108.800 -0.006 0.000 2.157 60 G HA2 -0.261 3.700 3.960 0.001 0.000 0.248 60 G HA3 -0.261 3.700 3.960 0.001 0.000 0.248 60 G C 0.127 175.021 174.900 -0.011 0.000 0.979 60 G CA 0.381 45.477 45.100 -0.007 0.000 0.650 60 G HN 0.469 nan 8.290 nan 0.000 0.529 61 M N 0.205 119.796 119.600 -0.014 0.000 2.724 61 M HA 0.457 4.937 4.480 0.001 0.000 0.310 61 M C 1.773 178.060 176.300 -0.022 0.000 1.217 61 M CA -0.065 55.223 55.300 -0.020 0.000 0.894 61 M CB 1.828 34.414 32.600 -0.024 0.000 1.719 61 M HN 0.334 nan 8.290 nan 0.000 0.479 62 S N 0.538 116.224 115.700 -0.024 0.000 2.481 62 S HA 0.077 4.547 4.470 0.001 0.000 0.231 62 S C 0.567 175.151 174.600 -0.027 0.000 0.996 62 S CA -0.068 58.118 58.200 -0.023 0.000 0.942 62 S CB -0.881 62.305 63.200 -0.023 0.000 0.768 62 S HN 0.630 nan 8.310 nan 0.000 0.520 63 I N 0.905 121.455 120.570 -0.032 0.000 2.677 63 I HA 0.603 4.774 4.170 0.001 0.000 0.305 63 I C 0.372 176.467 176.117 -0.035 0.000 0.988 63 I CA -0.986 60.291 61.300 -0.038 0.000 1.260 63 I CB 1.355 39.324 38.000 -0.050 0.000 1.410 63 I HN 0.157 nan 8.210 nan 0.000 0.523 64 S N 3.255 118.933 115.700 -0.036 0.000 2.686 64 S HA 0.319 4.789 4.470 0.001 0.000 0.270 64 S C 1.021 175.598 174.600 -0.038 0.000 1.194 64 S CA -0.656 57.525 58.200 -0.032 0.000 0.990 64 S CB 1.583 64.766 63.200 -0.029 0.000 1.029 64 S HN 0.563 nan 8.310 nan 0.000 0.560 65 V N 1.154 121.048 119.914 -0.034 0.000 2.287 65 V HA -0.179 3.941 4.120 0.001 0.000 0.248 65 V C 2.819 178.889 176.094 -0.040 0.000 1.053 65 V CA 2.466 64.743 62.300 -0.037 0.000 1.027 65 V CB -1.318 30.487 31.823 -0.030 0.000 0.646 65 V HN 1.042 nan 8.190 nan 0.000 0.447 66 E N 0.276 120.455 120.200 -0.035 0.000 2.058 66 E HA -0.281 4.069 4.350 0.001 0.000 0.194 66 E C 2.137 178.707 176.600 -0.049 0.000 0.997 66 E CA 1.880 58.258 56.400 -0.036 0.000 0.801 66 E CB -0.153 29.529 29.700 -0.029 0.000 0.746 66 E HN 0.729 nan 8.360 nan 0.000 0.450 67 E N 0.003 120.171 120.200 -0.053 0.000 2.077 67 E HA -0.194 4.156 4.350 0.001 0.000 0.193 67 E C 2.292 178.835 176.600 -0.095 0.000 0.989 67 E CA 1.048 57.406 56.400 -0.070 0.000 0.800 67 E CB -0.298 29.365 29.700 -0.062 0.000 0.746 67 E HN 0.364 nan 8.360 nan 0.000 0.452 68 C N 0.774 120.024 119.300 -0.084 0.000 2.413 68 C HA -0.183 4.277 4.460 0.001 0.000 0.277 68 C C 2.839 177.766 174.990 -0.105 0.000 1.228 68 C CA 1.719 60.679 59.018 -0.097 0.000 1.731 68 C CB -1.053 26.643 27.740 -0.074 0.000 2.042 68 C HN 0.459 nan 8.230 nan 0.000 0.468 69 T N 1.471 115.980 114.554 -0.075 0.000 2.665 69 T HA -0.171 4.180 4.350 0.001 0.000 0.268 69 T C 1.558 176.216 174.700 -0.071 0.000 1.035 69 T CA 2.039 64.106 62.100 -0.055 0.000 1.151 69 T CB -0.505 68.343 68.868 -0.034 0.000 0.862 69 T HN 0.575 nan 8.240 nan 0.000 0.438 70 N N 0.864 119.513 118.700 -0.086 0.000 2.120 70 N HA -0.050 4.691 4.740 0.001 0.000 0.188 70 N C 2.048 177.450 175.510 -0.179 0.000 1.024 70 N CA 0.869 53.859 53.050 -0.100 0.000 0.852 70 N CB -0.245 38.191 38.487 -0.085 0.000 1.003 70 N HN 0.227 nan 8.380 nan 0.000 0.424 71 R N 0.940 121.278 120.500 -0.270 0.000 2.081 71 R HA 0.024 4.364 4.340 0.001 0.000 0.235 71 R C 2.369 178.237 176.300 -0.721 0.000 1.131 71 R CA 0.490 56.258 56.100 -0.552 0.000 0.960 71 R CB -1.086 28.864 30.300 -0.584 0.000 0.856 71 R HN 0.333 nan 8.270 nan 0.000 0.436 72 L N -0.006 121.015 121.223 -0.336 0.000 2.017 72 L HA -0.124 4.217 4.340 0.001 0.000 0.208 72 L C 2.822 179.707 176.870 0.024 0.000 1.073 72 L CA 1.394 56.186 54.840 -0.080 0.000 0.745 72 L CB -0.421 41.652 42.059 0.023 0.000 0.894 72 L HN 0.138 nan 8.230 nan 0.000 0.432 73 R N -0.175 120.320 120.500 -0.008 0.000 2.091 73 R HA -0.217 4.123 4.340 0.001 0.000 0.238 73 R C 2.426 178.750 176.300 0.040 0.000 1.136 73 R CA 1.579 57.703 56.100 0.040 0.000 0.959 73 R CB -0.216 30.095 30.300 0.018 0.000 0.856 73 R HN 0.244 nan 8.270 nan 0.000 0.437 74 M N 0.034 119.607 119.600 -0.046 0.000 2.117 74 M HA -0.176 4.304 4.480 0.001 0.000 0.262 74 M C 1.462 177.866 176.300 0.173 0.000 1.065 74 M CA 1.746 57.045 55.300 -0.002 0.000 1.114 74 M CB -0.496 32.038 32.600 -0.109 0.000 1.361 74 M HN 0.113 nan 8.290 nan 0.000 0.408 75 F N 0.882 120.914 119.950 0.136 0.000 2.126 75 F HA -0.193 4.335 4.527 0.001 0.000 0.299 75 F C 2.405 178.320 175.800 0.193 0.000 1.096 75 F CA 1.233 59.365 58.000 0.221 0.000 1.255 75 F CB -1.315 37.747 39.000 0.103 0.000 0.997 75 F HN 0.166 nan 8.300 nan 0.000 0.479 76 I N -0.676 120.098 120.570 0.339 0.000 2.202 76 I HA -0.265 3.905 4.170 0.001 0.000 0.242 76 I C 2.479 178.694 176.117 0.163 0.000 1.091 76 I CA 0.966 62.411 61.300 0.242 0.000 1.368 76 I CB -0.458 37.677 38.000 0.226 0.000 1.058 76 I HN 0.074 nan 8.210 nan 0.000 0.410 77 Q N 1.017 120.901 119.800 0.141 0.000 2.079 77 Q HA -0.153 4.188 4.340 0.001 0.000 0.200 77 Q C 1.910 177.952 176.000 0.070 0.000 0.974 77 Q CA 1.446 57.303 55.803 0.090 0.000 0.840 77 Q CB -0.214 28.568 28.738 0.074 0.000 0.898 77 Q HN 0.528 nan 8.270 nan 0.000 0.430 78 K N -0.723 119.743 120.400 0.110 0.000 2.404 78 K HA 0.167 4.488 4.320 0.001 0.000 0.194 78 K C 0.525 176.998 176.600 -0.211 0.000 1.023 78 K CA 0.501 56.802 56.287 0.023 0.000 1.094 78 K CB 0.581 33.187 32.500 0.177 0.000 0.841 78 K HN 0.295 nan 8.250 nan 0.000 0.523 79 G N 1.443 110.176 108.800 -0.111 0.000 2.204 79 G HA2 -0.233 3.727 3.960 0.001 0.000 0.244 79 G HA3 -0.233 3.727 3.960 0.001 0.000 0.244 79 G C 0.166 174.869 174.900 -0.329 0.000 1.062 79 G CA -0.292 44.697 45.100 -0.185 0.000 0.798 79 G HN 0.284 nan 8.290 nan 0.000 0.496 80 F N -1.239 118.734 119.950 0.039 0.000 2.731 80 F HA 0.637 5.165 4.527 0.002 0.000 0.298 80 F C 0.902 176.596 175.800 -0.177 0.000 1.106 80 F CA 0.177 58.107 58.000 -0.116 0.000 1.329 80 F CB 0.636 39.496 39.000 -0.233 0.000 1.100 80 F HN 0.326 nan 8.300 nan 0.000 0.592 81 L N -0.530 120.769 121.223 0.127 0.000 2.710 81 L HA 0.551 4.891 4.340 0.001 0.000 0.260 81 L C -1.648 175.392 176.870 0.284 0.000 0.993 81 L CA -1.139 53.768 54.840 0.113 0.000 0.877 81 L CB 1.908 44.011 42.059 0.073 0.000 1.461 81 L HN -0.003 nan 8.230 nan 0.000 0.413 82 F N 1.945 121.969 119.950 0.124 0.000 2.645 82 F HA 0.783 5.311 4.527 0.001 0.000 0.310 82 F C -1.700 174.206 175.800 0.176 0.000 1.102 82 F CA -1.019 57.061 58.000 0.133 0.000 0.952 82 F CB 1.274 40.310 39.000 0.061 0.000 1.326 82 F HN 0.255 nan 8.300 nan 0.000 0.456 83 I N 2.538 123.230 120.570 0.203 0.000 2.306 83 I HA 0.242 4.412 4.170 0.001 0.000 0.288 83 I C -0.237 175.858 176.117 -0.036 0.000 1.036 83 I CA -0.357 60.920 61.300 -0.038 0.000 1.221 83 I CB 1.194 39.155 38.000 -0.066 0.000 1.385 83 I HN 0.661 nan 8.210 nan 0.000 0.472 84 E N 6.502 126.528 120.200 -0.290 0.000 2.289 84 E HA 0.082 4.433 4.350 0.001 0.000 0.278 84 E C -0.342 176.135 176.600 -0.204 0.000 1.032 84 E CA -0.383 55.946 56.400 -0.118 0.000 0.854 84 E CB 0.953 30.488 29.700 -0.274 0.000 1.046 84 E HN 0.515 nan 8.360 nan 0.000 0.409 85 E N 3.904 124.022 120.200 -0.137 0.000 2.194 85 E HA 0.174 4.524 4.350 0.001 0.000 0.284 85 E C -1.209 175.193 176.600 -0.330 0.000 1.035 85 E CA -0.554 55.701 56.400 -0.242 0.000 0.836 85 E CB 0.542 30.152 29.700 -0.150 0.000 1.070 85 E HN 0.470 nan 8.360 nan 0.000 0.401 86 C N 3.498 122.434 119.300 -0.606 0.000 2.771 86 C HA 0.543 5.003 4.460 0.001 0.000 0.333 86 C C -0.485 174.123 174.990 -0.636 0.000 1.267 86 C CA -0.699 57.873 59.018 -0.744 0.000 1.721 86 C CB 1.470 28.437 27.740 -1.289 0.000 2.222 86 C HN 0.767 nan 8.230 nan 0.000 0.485 87 E N 0.868 120.882 120.200 -0.310 0.000 2.263 87 E HA 0.328 4.679 4.350 0.001 0.000 0.268 87 E C -1.242 175.490 176.600 0.220 0.000 0.884 87 E CA -0.278 56.120 56.400 -0.004 0.000 0.766 87 E CB 1.762 31.453 29.700 -0.015 0.000 1.196 87 E HN 0.803 nan 8.360 nan 0.000 0.416 88 D N 1.391 122.012 120.400 0.368 0.000 2.376 88 D HA -0.071 4.570 4.640 0.001 0.000 0.268 88 D C 0.838 177.215 176.300 0.128 0.000 1.252 88 D CA 0.064 54.223 54.000 0.265 0.000 1.041 88 D CB 0.538 41.427 40.800 0.147 0.000 1.109 88 D HN 0.306 nan 8.370 nan 0.000 0.552 89 Q N -1.499 118.351 119.800 0.082 0.000 2.369 89 Q HA 0.007 4.348 4.340 0.001 0.000 0.206 89 Q C 0.778 176.804 176.000 0.043 0.000 0.963 89 Q CA 0.618 56.453 55.803 0.053 0.000 0.894 89 Q CB -0.026 28.735 28.738 0.039 0.000 0.965 89 Q HN 0.363 nan 8.270 nan 0.000 0.475 90 N N -0.814 117.914 118.700 0.046 0.000 2.398 90 N HA 0.040 4.780 4.740 0.001 0.000 0.188 90 N C 0.739 176.273 175.510 0.040 0.000 1.122 90 N CA 0.929 54.001 53.050 0.037 0.000 0.866 90 N CB 1.021 39.528 38.487 0.032 0.000 0.970 90 N HN 0.333 nan 8.380 nan 0.000 0.462 91 G N 0.875 109.705 108.800 0.051 0.000 2.159 91 G HA2 -0.281 3.679 3.960 0.001 0.000 0.256 91 G HA3 -0.281 3.679 3.960 0.001 0.000 0.256 91 G C 0.051 174.981 174.900 0.052 0.000 0.977 91 G CA -0.194 44.932 45.100 0.043 0.000 0.652 91 G HN 0.332 nan 8.290 nan 0.000 0.531 92 I N 1.163 121.780 120.570 0.078 0.000 2.416 92 I HA 0.226 4.397 4.170 0.001 0.000 0.288 92 I C 0.870 177.078 176.117 0.151 0.000 1.051 92 I CA -0.226 61.130 61.300 0.093 0.000 1.375 92 I CB 0.821 38.873 38.000 0.086 0.000 1.407 92 I HN -0.003 nan 8.210 nan 0.000 0.516 93 K N 6.904 127.359 120.400 0.092 0.000 2.270 93 K HA 0.482 4.803 4.320 0.001 0.000 0.276 93 K C -0.750 175.937 176.600 0.145 0.000 1.023 93 K CA -0.115 56.199 56.287 0.045 0.000 0.955 93 K CB 0.779 33.260 32.500 -0.031 0.000 0.975 93 K HN 0.443 nan 8.250 nan 0.000 0.471 94 F N -1.360 118.555 119.950 -0.059 0.000 2.643 94 F HA 0.479 5.007 4.527 0.001 0.000 0.314 94 F C -0.832 174.882 175.800 -0.144 0.000 1.096 94 F CA -1.338 56.617 58.000 -0.073 0.000 0.953 94 F CB 1.122 40.114 39.000 -0.014 0.000 1.345 94 F HN 0.174 nan 8.300 nan 0.000 0.468 95 E N 1.571 121.711 120.200 -0.100 0.000 2.216 95 E HA 0.389 4.740 4.350 0.001 0.000 0.279 95 E C -1.340 175.114 176.600 -0.243 0.000 0.997 95 E CA -0.654 55.506 56.400 -0.399 0.000 0.817 95 E CB 2.020 31.216 29.700 -0.840 0.000 1.096 95 E HN 0.725 nan 8.360 nan 0.000 0.393 96 K N 2.687 122.894 120.400 -0.321 0.000 2.565 96 K HA 0.236 4.557 4.320 0.001 0.000 0.249 96 K C -1.237 175.264 176.600 -0.166 0.000 0.958 96 K CA -0.615 55.594 56.287 -0.130 0.000 0.806 96 K CB 0.772 33.162 32.500 -0.183 0.000 1.194 96 K HN 0.227 nan 8.250 nan 0.000 0.434 97 Y N 1.311 121.658 120.300 0.080 0.000 2.597 97 Y HA 0.095 4.645 4.550 0.000 0.000 0.336 97 Y C 0.786 176.586 175.900 -0.166 0.000 1.216 97 Y CA 0.592 58.686 58.100 -0.010 0.000 1.463 97 Y CB 1.184 39.703 38.460 0.099 0.000 1.303 97 Y HN 0.480 nan 8.280 nan 0.000 0.576 98 S N 3.411 119.008 115.700 -0.173 0.000 2.532 98 S HA 0.457 4.928 4.470 0.001 0.000 0.299 98 S C -0.128 174.372 174.600 -0.166 0.000 1.105 98 S CA -0.794 57.237 58.200 -0.281 0.000 1.018 98 S CB 0.464 63.217 63.200 -0.746 0.000 1.021 98 S HN 0.700 nan 8.310 nan 0.000 0.483 99 L N 4.757 125.930 121.223 -0.084 0.000 2.629 99 L HA 0.192 4.533 4.340 0.001 0.000 0.230 99 L C 2.186 178.911 176.870 -0.241 0.000 1.151 99 L CA 0.038 54.731 54.840 -0.245 0.000 0.924 99 L CB -0.262 41.546 42.059 -0.419 0.000 1.137 99 L HN 0.750 nan 8.230 nan 0.000 0.457 100 Q N 0.673 120.524 119.800 0.085 0.000 2.096 100 Q HA -0.226 4.114 4.340 0.001 0.000 0.208 100 Q C -0.491 175.601 176.000 0.153 0.000 0.993 100 Q CA 1.947 57.898 55.803 0.248 0.000 0.862 100 Q CB -1.012 27.931 28.738 0.342 0.000 0.915 100 Q HN 0.448 nan 8.270 nan 0.000 0.416 101 P HA -0.158 nan 4.420 nan 0.000 0.218 101 P C 1.245 178.526 177.300 -0.031 0.000 1.149 101 P CA 0.831 63.962 63.100 0.051 0.000 0.817 101 P CB -0.039 31.700 31.700 0.065 0.000 0.785 102 L N -1.175 119.959 121.223 -0.148 0.000 2.017 102 L HA -0.071 4.269 4.340 0.001 0.000 0.208 102 L C 2.098 178.896 176.870 -0.120 0.000 1.073 102 L CA 1.778 56.486 54.840 -0.220 0.000 0.745 102 L CB -1.443 40.294 42.059 -0.537 0.000 0.894 102 L HN -0.049 nan 8.230 nan 0.000 0.432 103 W N -0.446 120.914 121.300 0.100 0.000 2.363 103 W HA -0.012 4.648 4.660 -0.001 0.000 0.296 103 W C 2.406 179.003 176.519 0.130 0.000 1.212 103 W CA 0.428 57.838 57.345 0.107 0.000 1.260 103 W CB -0.929 28.581 29.460 0.084 0.000 1.131 103 W HN 0.302 nan 8.180 nan 0.000 0.530 104 G N 1.096 110.066 108.800 0.282 0.000 2.446 104 G HA2 -0.271 3.689 3.960 0.001 0.000 0.217 104 G HA3 -0.271 3.689 3.960 0.001 0.000 0.217 104 G C 1.434 176.465 174.900 0.218 0.000 1.168 104 G CA 1.149 46.371 45.100 0.204 0.000 0.771 104 G HN 0.202 nan 8.290 nan 0.000 0.551 105 K N -0.551 119.939 120.400 0.150 0.000 2.057 105 K HA -0.016 4.305 4.320 0.001 0.000 0.207 105 K C 2.377 179.110 176.600 0.222 0.000 1.049 105 K CA 0.942 57.312 56.287 0.138 0.000 0.931 105 K CB -0.283 32.258 32.500 0.069 0.000 0.714 105 K HN 0.260 nan 8.250 nan 0.000 0.440 106 L N 0.374 121.761 121.223 0.273 0.000 2.046 106 L HA -0.201 4.140 4.340 0.001 0.000 0.208 106 L C 2.137 179.201 176.870 0.324 0.000 1.077 106 L CA 1.637 56.668 54.840 0.319 0.000 0.747 106 L CB -0.635 41.660 42.059 0.393 0.000 0.896 106 L HN 0.170 nan 8.230 nan 0.000 0.432 107 Y N 0.224 120.644 120.300 0.201 0.000 2.181 107 Y HA -0.221 4.326 4.550 -0.005 0.000 0.288 107 Y C 2.436 178.395 175.900 0.097 0.000 1.146 107 Y CA 1.979 60.161 58.100 0.136 0.000 1.164 107 Y CB -0.019 38.508 38.460 0.112 0.000 0.982 107 Y HN 0.254 nan 8.280 nan 0.000 0.515 108 E N -0.573 119.743 120.200 0.194 0.000 2.110 108 E HA -0.264 4.087 4.350 0.001 0.000 0.193 108 E C 2.002 178.596 176.600 -0.011 0.000 0.988 108 E CA 1.517 57.961 56.400 0.074 0.000 0.804 108 E CB -0.910 28.866 29.700 0.127 0.000 0.745 108 E HN 0.740 nan 8.360 nan 0.000 0.458 109 Y N 1.102 121.385 120.300 -0.029 0.000 2.181 109 Y HA -0.167 4.386 4.550 0.004 0.000 0.288 109 Y C 2.165 177.984 175.900 -0.135 0.000 1.146 109 Y CA 1.345 59.409 58.100 -0.062 0.000 1.164 109 Y CB -0.360 38.084 38.460 -0.026 0.000 0.982 109 Y HN -0.083 nan 8.280 nan 0.000 0.515 110 I N 0.395 120.786 120.570 -0.298 0.000 2.208 110 I HA -0.351 3.820 4.170 0.001 0.000 0.245 110 I C 2.398 178.242 176.117 -0.455 0.000 1.097 110 I CA 1.380 62.436 61.300 -0.406 0.000 1.363 110 I CB -0.459 37.411 38.000 -0.218 0.000 1.051 110 I HN 0.317 nan 8.210 nan 0.000 0.413 111 Q N -0.103 119.421 119.800 -0.459 0.000 2.124 111 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 111 Q C 2.304 178.143 176.000 -0.268 0.000 0.977 111 Q CA 1.396 56.987 55.803 -0.353 0.000 0.850 111 Q CB -0.537 28.010 28.738 -0.318 0.000 0.901 111 Q HN 0.399 nan 8.270 nan 0.000 0.429 112 L N 0.690 121.740 121.223 -0.288 0.000 2.017 112 L HA -0.086 4.255 4.340 0.001 0.000 0.208 112 L C 2.182 178.873 176.870 -0.298 0.000 1.073 112 L CA 1.994 56.688 54.840 -0.243 0.000 0.745 112 L CB -0.892 41.047 42.059 -0.200 0.000 0.894 112 L HN 0.142 nan 8.230 nan 0.000 0.432 113 A N -1.224 121.294 122.820 -0.504 0.000 1.933 113 A HA -0.300 4.020 4.320 0.001 0.000 0.218 113 A C 2.298 179.727 177.584 -0.259 0.000 1.175 113 A CA 1.875 53.643 52.037 -0.449 0.000 0.628 113 A CB -0.700 17.877 19.000 -0.705 0.000 0.814 113 A HN 0.649 nan 8.150 nan 0.000 0.444 114 Q N -0.229 119.424 119.800 -0.246 0.000 2.050 114 Q HA -0.210 4.131 4.340 0.001 0.000 0.202 114 Q C 1.667 177.596 176.000 -0.119 0.000 0.980 114 Q CA 1.784 57.492 55.803 -0.159 0.000 0.840 114 Q CB -0.206 28.438 28.738 -0.157 0.000 0.898 114 Q HN 0.665 nan 8.270 nan 0.000 0.424 115 N N 0.087 118.713 118.700 -0.123 0.000 2.309 115 N HA -0.137 4.603 4.740 0.001 0.000 0.182 115 N C 1.670 177.136 175.510 -0.073 0.000 1.018 115 N CA 1.133 54.131 53.050 -0.086 0.000 0.876 115 N CB -0.027 38.412 38.487 -0.081 0.000 0.972 115 N HN 0.434 nan 8.380 nan 0.000 0.434 116 Q N 0.089 119.836 119.800 -0.088 0.000 2.096 116 Q HA 0.029 4.369 4.340 0.001 0.000 0.197 116 Q C 0.580 176.549 176.000 -0.052 0.000 0.964 116 Q CA 0.684 56.448 55.803 -0.065 0.000 0.838 116 Q CB -0.062 28.634 28.738 -0.070 0.000 0.906 116 Q HN 0.257 nan 8.270 nan 0.000 0.444 117 T N 0.000 114.517 114.554 -0.061 0.000 3.816 117 T HA 0.000 4.350 4.350 0.001 0.000 0.228 117 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 117 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 117 T HN 0.000 nan 8.240 nan 0.000 0.658