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 3kun_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATIR GDLRTYAQDI FLAFLNKYPD ERRYFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKVF NLMMEVADRA TDCVPLASDA NTLVQMKQHS SLTTGNFEKL DATA SEQUENCE FVALVEYMRA SGQSFDSQSW DRFGKNLVSA LSSAGMK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 1 G C 0.000 175.022 174.900 0.203 0.000 0.946 1 G CA 0.000 45.184 45.100 0.140 0.000 0.502 2 F N 1.039 120.995 119.950 0.010 0.000 2.134 2 F HA 0.045 4.557 4.527 -0.026 0.000 0.299 2 F C 2.660 178.461 175.800 0.000 0.000 1.097 2 F CA 2.176 60.136 58.000 -0.066 0.000 1.264 2 F CB 0.204 39.027 39.000 -0.295 0.000 1.001 2 F HN 0.222 nan 8.300 nan 0.000 0.479 3 K N 0.138 120.583 120.400 0.075 0.000 2.057 3 K HA -0.234 4.073 4.320 -0.022 0.000 0.207 3 K C 2.053 178.645 176.600 -0.014 0.000 1.049 3 K CA 1.565 57.846 56.287 -0.010 0.000 0.931 3 K CB -0.850 31.673 32.500 0.038 0.000 0.714 3 K HN 0.335 nan 8.250 nan 0.000 0.440 4 Q N 1.788 121.605 119.800 0.027 0.000 2.084 4 Q HA -0.152 4.174 4.340 -0.022 0.000 0.202 4 Q C 1.277 177.292 176.000 0.026 0.000 0.978 4 Q CA 1.836 57.650 55.803 0.019 0.000 0.844 4 Q CB -0.252 28.497 28.738 0.018 0.000 0.898 4 Q HN 0.196 nan 8.270 nan 0.000 0.426 5 D N -0.124 120.336 120.400 0.101 0.000 2.149 5 D HA -0.154 4.473 4.640 -0.022 0.000 0.198 5 D C 1.853 178.214 176.300 0.103 0.000 0.990 5 D CA 1.336 55.459 54.000 0.204 0.000 0.839 5 D CB -0.220 40.930 40.800 0.584 0.000 0.948 5 D HN 0.403 nan 8.370 nan 0.000 0.460 6 I N 1.027 121.616 120.570 0.032 0.000 2.226 6 I HA -0.268 3.888 4.170 -0.022 0.000 0.245 6 I C 2.454 178.560 176.117 -0.018 0.000 1.100 6 I CA 1.091 62.381 61.300 -0.017 0.000 1.374 6 I CB -0.220 37.716 38.000 -0.108 0.000 1.057 6 I HN -0.060 nan 8.210 nan 0.000 0.413 7 A N 0.310 123.121 122.820 -0.015 0.000 1.898 7 A HA -0.180 4.127 4.320 -0.022 0.000 0.216 7 A C 2.390 179.968 177.584 -0.009 0.000 1.181 7 A CA 2.300 54.332 52.037 -0.008 0.000 0.620 7 A CB -1.047 17.949 19.000 -0.007 0.000 0.819 7 A HN 0.365 nan 8.150 nan 0.000 0.442 8 T N 0.507 115.041 114.554 -0.033 0.000 2.652 8 T HA -0.145 4.192 4.350 -0.022 0.000 0.267 8 T C 1.811 176.462 174.700 -0.082 0.000 1.039 8 T CA 1.718 63.780 62.100 -0.062 0.000 1.153 8 T CB -0.439 68.331 68.868 -0.163 0.000 0.863 8 T HN 0.424 nan 8.240 nan 0.000 0.428 9 I N 0.435 120.901 120.570 -0.173 0.000 2.179 9 I HA -0.162 3.994 4.170 -0.022 0.000 0.242 9 I C 2.834 178.971 176.117 0.034 0.000 1.088 9 I CA 1.331 62.519 61.300 -0.188 0.000 1.357 9 I CB -0.328 37.537 38.000 -0.226 0.000 1.051 9 I HN 0.116 nan 8.210 nan 0.000 0.409 10 R N 0.614 121.125 120.500 0.018 0.000 2.096 10 R HA -0.122 4.204 4.340 -0.022 0.000 0.235 10 R C 2.407 178.740 176.300 0.055 0.000 1.127 10 R CA 1.387 57.509 56.100 0.037 0.000 0.968 10 R CB -0.699 29.614 30.300 0.021 0.000 0.861 10 R HN 0.473 nan 8.270 nan 0.000 0.440 11 G N 0.354 109.194 108.800 0.066 0.000 2.442 11 G HA2 -0.239 3.708 3.960 -0.022 0.000 0.219 11 G HA3 -0.239 3.708 3.960 -0.022 0.000 0.219 11 G C 0.597 175.548 174.900 0.085 0.000 1.141 11 G CA 0.836 45.977 45.100 0.069 0.000 0.763 11 G HN 0.208 nan 8.290 nan 0.000 0.554 12 D N -0.761 119.732 120.400 0.156 0.000 2.886 12 D HA 0.221 4.848 4.640 -0.022 0.000 0.355 12 D C 1.524 177.895 176.300 0.118 0.000 1.274 12 D CA -0.605 53.459 54.000 0.108 0.000 0.836 12 D CB 0.308 41.148 40.800 0.066 0.000 1.109 12 D HN -0.009 nan 8.370 nan 0.000 0.488 13 L N 1.232 122.498 121.223 0.073 0.000 2.042 13 L HA -0.066 4.261 4.340 -0.022 0.000 0.210 13 L C 2.254 179.096 176.870 -0.047 0.000 1.076 13 L CA 1.816 56.677 54.840 0.035 0.000 0.749 13 L CB -0.225 41.845 42.059 0.019 0.000 0.893 13 L HN 0.159 nan 8.230 nan 0.000 0.432 14 R N -1.576 118.888 120.500 -0.061 0.000 2.073 14 R HA -0.180 4.147 4.340 -0.022 0.000 0.234 14 R C 2.374 178.588 176.300 -0.145 0.000 1.134 14 R CA 2.051 58.091 56.100 -0.101 0.000 0.952 14 R CB -0.719 29.541 30.300 -0.068 0.000 0.850 14 R HN 0.439 nan 8.270 nan 0.000 0.433 15 T N -0.713 113.745 114.554 -0.159 0.000 2.737 15 T HA -0.125 4.212 4.350 -0.022 0.000 0.265 15 T C 1.469 175.983 174.700 -0.309 0.000 1.038 15 T CA 1.385 63.345 62.100 -0.234 0.000 1.144 15 T CB -0.292 68.406 68.868 -0.283 0.000 0.866 15 T HN 0.337 nan 8.240 nan 0.000 0.434 16 Y N 1.419 121.600 120.300 -0.197 0.000 2.200 16 Y HA 0.146 4.683 4.550 -0.022 0.000 0.290 16 Y C 2.748 178.260 175.900 -0.646 0.000 1.137 16 Y CA 0.736 58.638 58.100 -0.330 0.000 1.163 16 Y CB -1.007 37.314 38.460 -0.232 0.000 0.988 16 Y HN 0.287 nan 8.280 nan 0.000 0.518 17 A N -0.025 122.458 122.820 -0.560 0.000 1.877 17 A HA -0.269 4.037 4.320 -0.022 0.000 0.216 17 A C 2.130 179.255 177.584 -0.766 0.000 1.186 17 A CA 1.985 53.333 52.037 -1.147 0.000 0.620 17 A CB -0.763 17.841 19.000 -0.660 0.000 0.822 17 A HN 0.535 nan 8.150 nan 0.000 0.443 18 Q N -0.636 118.936 119.800 -0.381 0.000 2.050 18 Q HA -0.176 4.150 4.340 -0.022 0.000 0.202 18 Q C 1.575 177.533 176.000 -0.071 0.000 0.980 18 Q CA 1.486 57.220 55.803 -0.114 0.000 0.840 18 Q CB -0.233 28.518 28.738 0.022 0.000 0.898 18 Q HN 0.598 nan 8.270 nan 0.000 0.424 19 D N 0.506 120.781 120.400 -0.208 0.000 2.117 19 D HA -0.097 4.529 4.640 -0.022 0.000 0.198 19 D C 1.833 177.901 176.300 -0.388 0.000 0.982 19 D CA 0.939 54.810 54.000 -0.215 0.000 0.828 19 D CB -0.074 40.623 40.800 -0.172 0.000 0.967 19 D HN 0.238 nan 8.370 nan 0.000 0.464 20 I N -0.077 120.128 120.570 -0.608 0.000 2.286 20 I HA -0.209 3.947 4.170 -0.022 0.000 0.245 20 I C 2.145 178.233 176.117 -0.049 0.000 1.104 20 I CA 0.493 61.485 61.300 -0.513 0.000 1.397 20 I CB -0.132 37.543 38.000 -0.541 0.000 1.072 20 I HN -0.123 nan 8.210 nan 0.000 0.417 21 F N 1.538 121.403 119.950 -0.142 0.000 2.134 21 F HA -0.186 4.326 4.527 -0.025 0.000 0.299 21 F C 2.183 178.105 175.800 0.203 0.000 1.097 21 F CA 1.599 59.683 58.000 0.140 0.000 1.264 21 F CB -0.269 38.772 39.000 0.070 0.000 1.001 21 F HN -0.108 nan 8.300 nan 0.000 0.479 22 L N -0.481 120.831 121.223 0.148 0.000 2.046 22 L HA -0.197 4.130 4.340 -0.022 0.000 0.208 22 L C 2.762 179.621 176.870 -0.018 0.000 1.077 22 L CA 1.151 56.008 54.840 0.029 0.000 0.747 22 L CB -1.173 40.910 42.059 0.040 0.000 0.896 22 L HN 0.189 nan 8.230 nan 0.000 0.432 23 A N 0.015 122.851 122.820 0.026 0.000 1.908 23 A HA -0.282 4.025 4.320 -0.022 0.000 0.218 23 A C 2.164 179.795 177.584 0.078 0.000 1.181 23 A CA 1.729 53.804 52.037 0.063 0.000 0.627 23 A CB -0.832 18.247 19.000 0.132 0.000 0.818 23 A HN 0.437 nan 8.150 nan 0.000 0.445 24 F N 0.826 120.745 119.950 -0.052 0.000 2.046 24 F HA -0.163 4.352 4.527 -0.020 0.000 0.297 24 F C 1.872 177.657 175.800 -0.026 0.000 1.123 24 F CA 1.886 59.881 58.000 -0.009 0.000 1.199 24 F CB -0.558 38.397 39.000 -0.075 0.000 0.972 24 F HN 0.137 nan 8.300 nan 0.000 0.474 25 L N 0.332 121.247 121.223 -0.512 0.000 2.083 25 L HA -0.238 4.089 4.340 -0.022 0.000 0.209 25 L C 2.135 178.839 176.870 -0.276 0.000 1.083 25 L CA 1.337 55.854 54.840 -0.539 0.000 0.752 25 L CB -0.894 40.918 42.059 -0.411 0.000 0.899 25 L HN 0.246 nan 8.230 nan 0.000 0.433 26 N N 0.069 118.659 118.700 -0.184 0.000 2.300 26 N HA -0.142 4.584 4.740 -0.022 0.000 0.179 26 N C 1.749 177.165 175.510 -0.157 0.000 1.016 26 N CA 0.895 53.866 53.050 -0.132 0.000 0.876 26 N CB -0.045 38.389 38.487 -0.088 0.000 0.979 26 N HN 0.309 nan 8.380 nan 0.000 0.432 27 K N -0.228 120.050 120.400 -0.203 0.000 2.103 27 K HA -0.064 4.242 4.320 -0.022 0.000 0.204 27 K C -0.308 175.958 176.600 -0.557 0.000 1.052 27 K CA 0.986 57.040 56.287 -0.389 0.000 0.945 27 K CB 0.134 32.346 32.500 -0.480 0.000 0.722 27 K HN 0.104 nan 8.250 nan 0.000 0.443 28 Y N -0.097 120.120 120.300 -0.140 0.000 2.748 28 Y HA 0.282 4.822 4.550 -0.018 0.000 0.359 28 Y C -2.170 173.622 175.900 -0.180 0.000 1.030 28 Y CA -2.626 55.392 58.100 -0.136 0.000 1.169 28 Y CB 1.500 39.879 38.460 -0.135 0.000 1.127 28 Y HN 0.090 nan 8.280 nan 0.000 0.644 29 P HA -0.170 nan 4.420 nan 0.000 0.216 29 P C 0.931 178.231 177.300 0.000 0.000 1.150 29 P CA 1.657 64.737 63.100 -0.034 0.000 0.843 29 P CB 0.494 32.179 31.700 -0.025 0.000 0.787 30 D N -0.935 119.488 120.400 0.037 0.000 2.263 30 D HA -0.142 4.485 4.640 -0.022 0.000 0.208 30 D C 1.793 178.148 176.300 0.093 0.000 0.971 30 D CA 0.833 54.858 54.000 0.041 0.000 0.867 30 D CB -0.443 40.390 40.800 0.055 0.000 0.929 30 D HN 0.230 nan 8.370 nan 0.000 0.492 31 E N 0.227 120.500 120.200 0.123 0.000 2.204 31 E HA -0.135 4.202 4.350 -0.022 0.000 0.194 31 E C 1.973 178.805 176.600 0.385 0.000 0.989 31 E CA 0.224 56.786 56.400 0.270 0.000 0.824 31 E CB -0.116 29.489 29.700 -0.159 0.000 0.756 31 E HN 0.343 nan 8.360 nan 0.000 0.477 32 R N 1.197 121.809 120.500 0.187 0.000 2.152 32 R HA -0.072 4.255 4.340 -0.022 0.000 0.232 32 R C 2.056 178.528 176.300 0.286 0.000 1.117 32 R CA 0.831 57.110 56.100 0.300 0.000 0.981 32 R CB 0.047 30.421 30.300 0.124 0.000 0.870 32 R HN 0.035 nan 8.270 nan 0.000 0.451 33 R N -0.956 119.600 120.500 0.092 0.000 2.193 33 R HA -0.149 4.177 4.340 -0.022 0.000 0.229 33 R C 1.475 177.678 176.300 -0.162 0.000 1.110 33 R CA 1.382 57.437 56.100 -0.076 0.000 0.988 33 R CB -0.195 29.987 30.300 -0.198 0.000 0.871 33 R HN 0.359 nan 8.270 nan 0.000 0.458 34 Y N -0.867 119.358 120.300 -0.125 0.000 2.509 34 Y HA -0.031 4.508 4.550 -0.018 0.000 0.293 34 Y C 0.298 175.865 175.900 -0.554 0.000 1.133 34 Y CA 0.382 58.251 58.100 -0.385 0.000 1.283 34 Y CB 0.205 38.306 38.460 -0.600 0.000 1.001 34 Y HN -0.101 nan 8.280 nan 0.000 0.555 35 F N 0.935 120.950 119.950 0.108 0.000 2.366 35 F HA 0.282 4.795 4.527 -0.023 0.000 0.357 35 F C 1.180 176.863 175.800 -0.195 0.000 1.107 35 F CA -1.367 56.561 58.000 -0.121 0.000 1.208 35 F CB 0.359 39.307 39.000 -0.086 0.000 1.464 35 F HN -0.065 nan 8.300 nan 0.000 0.501 36 K N -0.133 120.235 120.400 -0.053 0.000 2.211 36 K HA -0.225 4.082 4.320 -0.022 0.000 0.204 36 K C 1.138 177.721 176.600 -0.029 0.000 1.047 36 K CA 1.872 58.138 56.287 -0.034 0.000 0.935 36 K CB -0.195 32.279 32.500 -0.042 0.000 0.728 36 K HN 0.454 nan 8.250 nan 0.000 0.452 37 N N -0.030 118.604 118.700 -0.111 0.000 2.467 37 N HA -0.129 4.598 4.740 -0.022 0.000 0.184 37 N C 0.443 176.053 175.510 0.167 0.000 1.106 37 N CA 0.612 53.650 53.050 -0.020 0.000 0.892 37 N CB -0.153 38.318 38.487 -0.027 0.000 0.969 37 N HN 0.301 nan 8.380 nan 0.000 0.454 38 Y N 0.209 120.598 120.300 0.148 0.000 2.449 38 Y HA 0.380 4.916 4.550 -0.023 0.000 0.254 38 Y C 0.779 176.707 175.900 0.046 0.000 1.140 38 Y CA -1.502 56.657 58.100 0.099 0.000 1.272 38 Y CB -0.428 38.139 38.460 0.178 0.000 1.114 38 Y HN -0.177 nan 8.280 nan 0.000 0.525 39 V N 1.053 121.072 119.914 0.176 0.000 2.599 39 V HA 0.272 4.378 4.120 -0.022 0.000 0.300 39 V C 1.306 177.435 176.094 0.058 0.000 1.034 39 V CA 1.026 63.383 62.300 0.094 0.000 1.115 39 V CB 0.198 32.055 31.823 0.057 0.000 0.934 39 V HN 0.698 nan 8.190 nan 0.000 0.485 40 G N 3.562 112.380 108.800 0.030 0.000 2.176 40 G HA2 -0.196 3.750 3.960 -0.022 0.000 0.252 40 G HA3 -0.196 3.750 3.960 -0.022 0.000 0.252 40 G C -0.038 174.860 174.900 -0.003 0.000 1.024 40 G CA -0.048 45.058 45.100 0.009 0.000 0.755 40 G HN 0.550 nan 8.290 nan 0.000 0.507 41 K N 0.636 121.027 120.400 -0.016 0.000 2.397 41 K HA 0.594 4.900 4.320 -0.022 0.000 0.253 41 K C 0.582 177.125 176.600 -0.095 0.000 0.932 41 K CA -0.046 56.208 56.287 -0.055 0.000 0.795 41 K CB 1.931 34.391 32.500 -0.066 0.000 1.159 41 K HN 0.527 nan 8.250 nan 0.000 0.424 42 S N 0.868 116.511 115.700 -0.096 0.000 2.608 42 S HA 0.103 4.560 4.470 -0.022 0.000 0.261 42 S C 0.660 175.165 174.600 -0.159 0.000 1.314 42 S CA -0.111 58.026 58.200 -0.104 0.000 0.992 42 S CB 0.681 63.835 63.200 -0.076 0.000 0.935 42 S HN 0.435 nan 8.310 nan 0.000 0.564 43 D N 0.555 120.870 120.400 -0.141 0.000 2.116 43 D HA -0.126 4.500 4.640 -0.022 0.000 0.193 43 D C 1.914 178.117 176.300 -0.161 0.000 0.998 43 D CA 1.722 55.624 54.000 -0.162 0.000 0.836 43 D CB -0.468 40.275 40.800 -0.095 0.000 0.951 43 D HN 0.674 nan 8.370 nan 0.000 0.449 44 Q N 0.699 120.433 119.800 -0.109 0.000 2.119 44 Q HA -0.105 4.222 4.340 -0.022 0.000 0.201 44 Q C 1.788 177.728 176.000 -0.100 0.000 0.972 44 Q CA 1.324 57.075 55.803 -0.087 0.000 0.847 44 Q CB -0.100 28.603 28.738 -0.059 0.000 0.903 44 Q HN 0.343 nan 8.270 nan 0.000 0.433 45 E N -0.474 119.658 120.200 -0.113 0.000 2.058 45 E HA -0.177 4.160 4.350 -0.022 0.000 0.194 45 E C 1.895 178.400 176.600 -0.159 0.000 0.997 45 E CA 1.348 57.683 56.400 -0.108 0.000 0.801 45 E CB -0.151 29.493 29.700 -0.093 0.000 0.746 45 E HN 0.344 nan 8.360 nan 0.000 0.450 46 L N 0.704 121.746 121.223 -0.302 0.000 2.083 46 L HA -0.183 4.143 4.340 -0.022 0.000 0.209 46 L C 2.169 178.857 176.870 -0.304 0.000 1.083 46 L CA 1.121 55.629 54.840 -0.555 0.000 0.752 46 L CB -0.254 41.023 42.059 -1.303 0.000 0.899 46 L HN 0.019 nan 8.230 nan 0.000 0.433 47 K N -0.265 120.032 120.400 -0.171 0.000 2.442 47 K HA -0.083 4.224 4.320 -0.022 0.000 0.198 47 K C 1.779 178.384 176.600 0.008 0.000 1.042 47 K CA 1.326 57.604 56.287 -0.015 0.000 0.958 47 K CB -0.034 32.450 32.500 -0.026 0.000 0.766 47 K HN 0.360 nan 8.250 nan 0.000 0.474 48 S N -0.508 115.183 115.700 -0.015 0.000 2.578 48 S HA 0.159 4.616 4.470 -0.022 0.000 0.231 48 S C 0.448 175.064 174.600 0.026 0.000 0.994 48 S CA -0.606 57.597 58.200 0.005 0.000 0.956 48 S CB 0.062 63.257 63.200 -0.008 0.000 0.870 48 S HN 0.129 nan 8.310 nan 0.000 0.494 49 M N 2.423 122.048 119.600 0.040 0.000 2.077 49 M HA 0.552 5.018 4.480 -0.022 0.000 0.348 49 M C 1.172 177.551 176.300 0.133 0.000 1.252 49 M CA -0.319 55.030 55.300 0.082 0.000 1.096 49 M CB 1.077 33.728 32.600 0.085 0.000 1.568 49 M HN 0.315 nan 8.290 nan 0.000 0.456 50 A N 5.950 128.831 122.820 0.102 0.000 1.917 50 A HA -0.220 4.086 4.320 -0.022 0.000 0.219 50 A C 1.890 179.548 177.584 0.123 0.000 1.182 50 A CA 2.308 54.401 52.037 0.093 0.000 0.633 50 A CB -0.572 18.468 19.000 0.067 0.000 0.819 50 A HN 0.972 nan 8.150 nan 0.000 0.448 51 K N -2.005 118.493 120.400 0.163 0.000 2.148 51 K HA -0.107 4.199 4.320 -0.022 0.000 0.204 51 K C 1.867 178.634 176.600 0.278 0.000 1.050 51 K CA 1.543 57.952 56.287 0.202 0.000 0.942 51 K CB -0.515 32.112 32.500 0.211 0.000 0.724 51 K HN 0.345 nan 8.250 nan 0.000 0.446 52 F N 2.616 122.642 119.950 0.126 0.000 2.113 52 F HA 0.021 4.535 4.527 -0.021 0.000 0.297 52 F C 2.325 178.108 175.800 -0.028 0.000 1.103 52 F CA 1.845 59.826 58.000 -0.032 0.000 1.248 52 F CB -0.628 38.217 39.000 -0.259 0.000 0.999 52 F HN 0.123 nan 8.300 nan 0.000 0.475 53 G N -0.126 108.715 108.800 0.069 0.000 2.446 53 G HA2 -0.278 3.669 3.960 -0.022 0.000 0.217 53 G HA3 -0.278 3.669 3.960 -0.022 0.000 0.217 53 G C 1.389 176.237 174.900 -0.087 0.000 1.168 53 G CA 1.143 46.220 45.100 -0.039 0.000 0.771 53 G HN 0.337 nan 8.290 nan 0.000 0.551 54 D N -0.204 120.188 120.400 -0.013 0.000 2.097 54 D HA -0.095 4.532 4.640 -0.022 0.000 0.195 54 D C 2.011 178.287 176.300 -0.041 0.000 0.989 54 D CA 1.396 55.390 54.000 -0.009 0.000 0.827 54 D CB -0.465 40.358 40.800 0.040 0.000 0.966 54 D HN 0.492 nan 8.370 nan 0.000 0.456 55 H N 0.663 119.665 119.070 -0.113 0.000 2.290 55 H HA -0.134 4.407 4.556 -0.024 0.000 0.298 55 H C 2.062 177.212 175.328 -0.296 0.000 1.087 55 H CA 3.287 59.245 56.048 -0.151 0.000 1.291 55 H CB -0.329 29.391 29.762 -0.069 0.000 1.369 55 H HN 0.141 nan 8.280 nan 0.000 0.492 56 T N -1.566 112.669 114.554 -0.531 0.000 2.788 56 T HA -0.138 4.198 4.350 -0.022 0.000 0.268 56 T C 1.885 176.434 174.700 -0.252 0.000 1.044 56 T CA 1.474 63.237 62.100 -0.562 0.000 1.139 56 T CB -0.303 68.145 68.868 -0.700 0.000 0.867 56 T HN 0.489 nan 8.240 nan 0.000 0.454 57 E N 1.172 121.248 120.200 -0.208 0.000 2.077 57 E HA -0.108 4.229 4.350 -0.022 0.000 0.193 57 E C 2.403 178.956 176.600 -0.079 0.000 0.989 57 E CA 1.042 57.379 56.400 -0.104 0.000 0.800 57 E CB -0.064 29.587 29.700 -0.082 0.000 0.746 57 E HN 0.588 nan 8.360 nan 0.000 0.452 58 K N 0.246 120.567 120.400 -0.131 0.000 2.057 58 K HA -0.089 4.217 4.320 -0.022 0.000 0.206 58 K C 2.184 178.696 176.600 -0.146 0.000 1.050 58 K CA 0.871 57.089 56.287 -0.116 0.000 0.935 58 K CB -0.007 32.428 32.500 -0.108 0.000 0.715 58 K HN -0.037 nan 8.250 nan 0.000 0.439 59 V N 0.741 120.495 119.914 -0.268 0.000 2.261 59 V HA -0.233 3.874 4.120 -0.022 0.000 0.246 59 V C 1.922 177.853 176.094 -0.271 0.000 1.047 59 V CA 1.815 63.925 62.300 -0.317 0.000 1.015 59 V CB -0.462 31.041 31.823 -0.534 0.000 0.642 59 V HN 0.191 nan 8.190 nan 0.000 0.446 60 F N 0.170 119.994 119.950 -0.210 0.000 2.367 60 F HA -0.038 4.481 4.527 -0.014 0.000 0.298 60 F C 2.379 178.132 175.800 -0.080 0.000 1.094 60 F CA 1.282 59.198 58.000 -0.140 0.000 1.409 60 F CB -0.416 38.484 39.000 -0.166 0.000 1.064 60 F HN 0.179 nan 8.300 nan 0.000 0.528 61 N N 0.998 119.732 118.700 0.058 0.000 2.084 61 N HA -0.202 4.524 4.740 -0.022 0.000 0.190 61 N C 2.050 177.571 175.510 0.019 0.000 1.030 61 N CA 1.226 54.294 53.050 0.030 0.000 0.849 61 N CB -0.207 38.284 38.487 0.007 0.000 1.012 61 N HN 0.258 nan 8.380 nan 0.000 0.423 62 L N 1.588 122.807 121.223 -0.006 0.000 2.046 62 L HA -0.061 4.265 4.340 -0.022 0.000 0.208 62 L C 2.569 179.466 176.870 0.044 0.000 1.077 62 L CA 1.401 56.249 54.840 0.014 0.000 0.747 62 L CB -0.833 41.228 42.059 0.004 0.000 0.896 62 L HN 0.260 nan 8.230 nan 0.000 0.432 63 M N -1.667 117.933 119.600 -0.001 0.000 2.106 63 M HA -0.275 4.191 4.480 -0.022 0.000 0.259 63 M C 2.008 178.389 176.300 0.135 0.000 1.068 63 M CA 1.882 57.224 55.300 0.070 0.000 1.100 63 M CB -0.039 32.492 32.600 -0.117 0.000 1.351 63 M HN 0.304 nan 8.290 nan 0.000 0.404 64 M N -0.147 119.503 119.600 0.083 0.000 2.229 64 M HA -0.140 4.326 4.480 -0.022 0.000 0.264 64 M C 1.733 178.064 176.300 0.052 0.000 1.063 64 M CA 1.604 56.946 55.300 0.070 0.000 1.114 64 M CB -1.337 31.294 32.600 0.052 0.000 1.387 64 M HN 0.341 nan 8.290 nan 0.000 0.420 65 E N -0.232 120.005 120.200 0.061 0.000 2.072 65 E HA -0.122 4.215 4.350 -0.022 0.000 0.191 65 E C 2.152 178.806 176.600 0.089 0.000 0.985 65 E CA 1.114 57.549 56.400 0.059 0.000 0.801 65 E CB -0.043 29.686 29.700 0.049 0.000 0.750 65 E HN 0.244 nan 8.360 nan 0.000 0.452 66 V N 1.446 121.443 119.914 0.139 0.000 2.343 66 V HA -0.263 3.843 4.120 -0.022 0.000 0.247 66 V C 2.339 178.592 176.094 0.264 0.000 1.051 66 V CA 1.824 64.253 62.300 0.215 0.000 1.036 66 V CB -0.708 31.291 31.823 0.293 0.000 0.654 66 V HN 0.310 nan 8.190 nan 0.000 0.451 67 A N 0.058 122.976 122.820 0.163 0.000 1.902 67 A HA -0.304 4.002 4.320 -0.022 0.000 0.217 67 A C 2.050 179.651 177.584 0.029 0.000 1.181 67 A CA 2.254 54.234 52.037 -0.095 0.000 0.623 67 A CB -0.692 18.055 19.000 -0.420 0.000 0.818 67 A HN 0.584 nan 8.150 nan 0.000 0.443 68 D N -0.997 119.412 120.400 0.014 0.000 2.178 68 D HA -0.074 4.552 4.640 -0.022 0.000 0.202 68 D C 2.102 178.438 176.300 0.061 0.000 0.974 68 D CA 0.908 54.922 54.000 0.024 0.000 0.841 68 D CB -0.080 40.725 40.800 0.008 0.000 0.953 68 D HN 0.392 nan 8.370 nan 0.000 0.478 69 R N -0.019 120.527 120.500 0.078 0.000 2.276 69 R HA 0.261 4.587 4.340 -0.022 0.000 0.203 69 R C 0.764 177.114 176.300 0.083 0.000 1.017 69 R CA 0.210 56.353 56.100 0.072 0.000 1.010 69 R CB 0.080 30.420 30.300 0.068 0.000 0.900 69 R HN 0.075 nan 8.270 nan 0.000 0.469 70 A N 1.060 123.956 122.820 0.128 0.000 2.448 70 A HA 0.166 4.473 4.320 -0.022 0.000 0.239 70 A C -0.059 177.560 177.584 0.058 0.000 1.080 70 A CA 0.403 52.512 52.037 0.120 0.000 0.779 70 A CB 0.441 19.571 19.000 0.216 0.000 1.026 70 A HN 0.065 nan 8.150 nan 0.000 0.499 71 T N 1.632 116.195 114.554 0.015 0.000 2.792 71 T HA 0.481 4.817 4.350 -0.022 0.000 0.280 71 T C -0.824 173.840 174.700 -0.061 0.000 0.990 71 T CA 0.006 62.097 62.100 -0.015 0.000 0.960 71 T CB 0.859 69.719 68.868 -0.014 0.000 0.939 71 T HN 0.700 nan 8.240 nan 0.000 0.439 72 D N 1.137 121.482 120.400 -0.091 0.000 2.701 72 D HA -0.185 4.441 4.640 -0.022 0.000 0.235 72 D C 0.735 176.894 176.300 -0.235 0.000 1.155 72 D CA 0.689 54.599 54.000 -0.150 0.000 0.649 72 D CB -1.812 38.927 40.800 -0.102 0.000 1.050 72 D HN 0.936 nan 8.370 nan 0.000 0.425 73 C N -2.678 116.416 119.300 -0.344 0.000 4.392 73 C HA -0.209 4.238 4.460 -0.022 0.000 0.280 73 C C 0.866 175.790 174.990 -0.109 0.000 1.381 73 C CA 0.321 59.103 59.018 -0.393 0.000 1.871 73 C CB -2.344 25.038 27.740 -0.598 0.000 1.323 73 C HN 0.463 nan 8.230 nan 0.000 0.772 74 V N 2.889 122.754 119.914 -0.081 0.000 2.333 74 V HA 0.399 4.505 4.120 -0.022 0.000 0.274 74 V C -1.168 174.917 176.094 -0.015 0.000 1.028 74 V CA -0.898 61.357 62.300 -0.075 0.000 0.851 74 V CB 1.192 32.968 31.823 -0.079 0.000 1.000 74 V HN 0.216 nan 8.190 nan 0.000 0.456 75 P HA 0.271 nan 4.420 nan 0.000 0.276 75 P C -0.348 176.945 177.300 -0.011 0.000 1.244 75 P CA -0.493 62.625 63.100 0.029 0.000 0.801 75 P CB 1.141 32.805 31.700 -0.061 0.000 1.006 76 L N 1.434 122.669 121.223 0.020 0.000 2.453 76 L HA 0.058 4.385 4.340 -0.022 0.000 0.272 76 L C 2.057 178.913 176.870 -0.023 0.000 1.182 76 L CA -0.261 54.579 54.840 -0.000 0.000 0.858 76 L CB 0.080 42.148 42.059 0.016 0.000 1.120 76 L HN 0.461 nan 8.230 nan 0.000 0.474 77 A N 2.324 125.124 122.820 -0.033 0.000 1.948 77 A HA -0.214 4.092 4.320 -0.022 0.000 0.220 77 A C 2.341 179.905 177.584 -0.032 0.000 1.177 77 A CA 2.102 54.113 52.037 -0.043 0.000 0.636 77 A CB -0.648 18.327 19.000 -0.040 0.000 0.815 77 A HN 0.914 nan 8.150 nan 0.000 0.449 78 S N 0.041 115.731 115.700 -0.017 0.000 2.382 78 S HA -0.187 4.269 4.470 -0.022 0.000 0.228 78 S C 1.425 176.024 174.600 -0.002 0.000 1.027 78 S CA 1.416 59.611 58.200 -0.008 0.000 0.991 78 S CB -0.481 62.719 63.200 -0.001 0.000 0.823 78 S HN 0.538 nan 8.310 nan 0.000 0.469 79 D N 2.315 122.718 120.400 0.005 0.000 2.117 79 D HA 0.123 4.749 4.640 -0.022 0.000 0.198 79 D C 2.318 178.618 176.300 0.000 0.000 0.982 79 D CA 1.329 55.341 54.000 0.021 0.000 0.828 79 D CB -0.674 40.157 40.800 0.051 0.000 0.967 79 D HN 0.528 nan 8.370 nan 0.000 0.464 80 A N 0.975 123.772 122.820 -0.039 0.000 1.908 80 A HA -0.250 4.057 4.320 -0.022 0.000 0.218 80 A C 2.063 179.606 177.584 -0.068 0.000 1.181 80 A CA 1.937 53.921 52.037 -0.089 0.000 0.627 80 A CB -0.874 18.049 19.000 -0.127 0.000 0.818 80 A HN 0.216 nan 8.150 nan 0.000 0.445 81 N N -0.817 117.858 118.700 -0.043 0.000 2.120 81 N HA -0.123 4.603 4.740 -0.022 0.000 0.188 81 N C 1.702 177.210 175.510 -0.004 0.000 1.024 81 N CA 2.100 55.134 53.050 -0.027 0.000 0.852 81 N CB -0.313 38.161 38.487 -0.021 0.000 1.003 81 N HN 0.410 nan 8.380 nan 0.000 0.424 82 T N 0.637 115.195 114.554 0.007 0.000 2.665 82 T HA -0.131 4.206 4.350 -0.022 0.000 0.268 82 T C 1.805 176.537 174.700 0.053 0.000 1.035 82 T CA 1.205 63.319 62.100 0.024 0.000 1.151 82 T CB -0.348 68.537 68.868 0.028 0.000 0.862 82 T HN 0.190 nan 8.240 nan 0.000 0.438 83 L N 0.569 121.837 121.223 0.076 0.000 2.093 83 L HA -0.058 4.269 4.340 -0.022 0.000 0.208 83 L C 2.628 179.637 176.870 0.232 0.000 1.085 83 L CA 0.755 55.713 54.840 0.197 0.000 0.755 83 L CB -0.596 41.535 42.059 0.121 0.000 0.904 83 L HN 0.150 nan 8.230 nan 0.000 0.435 84 V N -0.672 119.278 119.914 0.060 0.000 2.453 84 V HA -0.246 3.860 4.120 -0.022 0.000 0.247 84 V C 2.278 178.418 176.094 0.077 0.000 1.048 84 V CA 1.533 63.861 62.300 0.047 0.000 1.049 84 V CB -0.430 31.378 31.823 -0.027 0.000 0.672 84 V HN 0.488 nan 8.190 nan 0.000 0.457 85 Q N -0.961 118.869 119.800 0.050 0.000 2.389 85 Q HA 0.121 4.448 4.340 -0.022 0.000 0.204 85 Q C 0.801 176.814 176.000 0.022 0.000 0.944 85 Q CA 0.167 55.989 55.803 0.030 0.000 0.908 85 Q CB 0.028 28.774 28.738 0.013 0.000 1.002 85 Q HN 0.523 nan 8.270 nan 0.000 0.493 86 M N 1.234 120.842 119.600 0.013 0.000 2.284 86 M HA -0.080 4.386 4.480 -0.022 0.000 0.351 86 M C 1.218 177.493 176.300 -0.041 0.000 1.443 86 M CA 0.495 55.755 55.300 -0.067 0.000 1.031 86 M CB 0.485 32.936 32.600 -0.248 0.000 1.893 86 M HN -0.029 nan 8.290 nan 0.000 0.456 87 K N 2.357 122.736 120.400 -0.035 0.000 2.152 87 K HA -0.196 4.111 4.320 -0.022 0.000 0.206 87 K C 1.664 178.264 176.600 0.000 0.000 1.048 87 K CA 1.464 57.747 56.287 -0.005 0.000 0.933 87 K CB 0.216 32.713 32.500 -0.005 0.000 0.721 87 K HN 0.708 nan 8.250 nan 0.000 0.447 88 Q N -0.917 118.850 119.800 -0.055 0.000 2.437 88 Q HA -0.159 4.167 4.340 -0.022 0.000 0.210 88 Q C 0.461 176.524 176.000 0.105 0.000 0.972 88 Q CA 1.399 57.188 55.803 -0.023 0.000 0.903 88 Q CB -0.233 28.465 28.738 -0.066 0.000 0.967 88 Q HN 0.659 nan 8.270 nan 0.000 0.486 89 H N 0.517 119.624 119.070 0.061 0.000 2.542 89 H HA 0.159 4.690 4.556 -0.042 0.000 0.283 89 H C 1.827 177.199 175.328 0.072 0.000 1.059 89 H CA 0.210 56.306 56.048 0.079 0.000 1.162 89 H CB 0.720 30.573 29.762 0.152 0.000 1.539 89 H HN 0.334 nan 8.280 nan 0.000 0.543 90 S N -0.096 115.699 115.700 0.159 0.000 2.399 90 S HA -0.140 4.316 4.470 -0.022 0.000 0.231 90 S C 1.830 176.489 174.600 0.099 0.000 1.022 90 S CA 1.355 59.619 58.200 0.107 0.000 0.983 90 S CB -0.067 63.174 63.200 0.069 0.000 0.803 90 S HN 0.166 nan 8.310 nan 0.000 0.480 91 S N 1.233 117.000 115.700 0.112 0.000 2.548 91 S HA 0.395 4.852 4.470 -0.022 0.000 0.215 91 S C 0.555 175.230 174.600 0.124 0.000 0.976 91 S CA -0.285 57.985 58.200 0.116 0.000 0.908 91 S CB -0.292 62.993 63.200 0.142 0.000 0.781 91 S HN 0.424 nan 8.310 nan 0.000 0.519 92 L N 2.394 123.676 121.223 0.099 0.000 2.453 92 L HA 0.338 4.665 4.340 -0.022 0.000 0.261 92 L C 0.894 177.820 176.870 0.093 0.000 1.179 92 L CA -0.328 54.546 54.840 0.057 0.000 0.813 92 L CB 0.448 42.526 42.059 0.030 0.000 1.110 92 L HN 0.166 nan 8.230 nan 0.000 0.466 93 T N -4.090 110.517 114.554 0.089 0.000 2.926 93 T HA 0.235 4.572 4.350 -0.022 0.000 0.289 93 T C 0.992 175.772 174.700 0.134 0.000 1.054 93 T CA -0.073 62.079 62.100 0.087 0.000 1.015 93 T CB 1.555 70.462 68.868 0.066 0.000 1.167 93 T HN 0.734 nan 8.240 nan 0.000 0.526 94 T N -1.909 112.694 114.554 0.081 0.000 2.849 94 T HA 0.016 4.352 4.350 -0.022 0.000 0.270 94 T C 2.263 177.045 174.700 0.137 0.000 1.066 94 T CA 1.410 63.563 62.100 0.089 0.000 1.130 94 T CB -1.251 67.614 68.868 -0.005 0.000 0.864 94 T HN 0.895 nan 8.240 nan 0.000 0.481 95 G N 1.605 110.456 108.800 0.085 0.000 2.432 95 G HA2 -0.222 3.725 3.960 -0.022 0.000 0.219 95 G HA3 -0.222 3.725 3.960 -0.022 0.000 0.219 95 G C 1.494 176.412 174.900 0.031 0.000 1.135 95 G CA 0.852 45.982 45.100 0.051 0.000 0.767 95 G HN 0.640 nan 8.290 nan 0.000 0.550 96 N N -0.006 118.714 118.700 0.033 0.000 2.120 96 N HA -0.055 4.671 4.740 -0.022 0.000 0.188 96 N C 1.788 177.223 175.510 -0.125 0.000 1.024 96 N CA 1.180 54.181 53.050 -0.081 0.000 0.852 96 N CB -0.294 38.039 38.487 -0.257 0.000 1.003 96 N HN 0.382 nan 8.380 nan 0.000 0.424 97 F N 1.314 121.230 119.950 -0.056 0.000 2.206 97 F HA 0.002 4.534 4.527 0.008 0.000 0.298 97 F C 2.254 178.143 175.800 0.149 0.000 1.090 97 F CA 0.794 58.800 58.000 0.009 0.000 1.323 97 F CB -0.173 38.848 39.000 0.034 0.000 1.028 97 F HN 0.035 nan 8.300 nan 0.000 0.492 98 E N 0.519 120.876 120.200 0.261 0.000 2.070 98 E HA -0.258 4.079 4.350 -0.022 0.000 0.197 98 E C 2.073 178.764 176.600 0.151 0.000 1.004 98 E CA 1.500 58.016 56.400 0.194 0.000 0.805 98 E CB -0.219 29.538 29.700 0.096 0.000 0.744 98 E HN 0.420 nan 8.360 nan 0.000 0.451 99 K N 0.428 120.824 120.400 -0.005 0.000 2.057 99 K HA -0.168 4.139 4.320 -0.022 0.000 0.207 99 K C 2.229 178.918 176.600 0.149 0.000 1.049 99 K CA 0.837 57.017 56.287 -0.178 0.000 0.931 99 K CB -0.210 31.917 32.500 -0.621 0.000 0.714 99 K HN 0.027 nan 8.250 nan 0.000 0.440 100 L N 0.487 121.689 121.223 -0.034 0.000 2.012 100 L HA -0.149 4.177 4.340 -0.022 0.000 0.210 100 L C 1.845 178.615 176.870 -0.168 0.000 1.073 100 L CA 1.754 56.363 54.840 -0.385 0.000 0.748 100 L CB -0.461 41.059 42.059 -0.899 0.000 0.891 100 L HN 0.037 nan 8.230 nan 0.000 0.431 101 F N -1.529 118.462 119.950 0.069 0.000 2.259 101 F HA -0.109 4.401 4.527 -0.029 0.000 0.298 101 F C 2.345 178.258 175.800 0.189 0.000 1.088 101 F CA 1.289 59.383 58.000 0.156 0.000 1.358 101 F CB -0.756 38.350 39.000 0.178 0.000 1.040 101 F HN -0.123 nan 8.300 nan 0.000 0.505 102 V N -0.081 120.046 119.914 0.356 0.000 2.343 102 V HA -0.314 3.793 4.120 -0.022 0.000 0.247 102 V C 2.573 178.851 176.094 0.307 0.000 1.051 102 V CA 1.842 64.336 62.300 0.324 0.000 1.036 102 V CB -1.299 30.733 31.823 0.349 0.000 0.654 102 V HN 0.351 nan 8.190 nan 0.000 0.451 103 A N -0.382 122.652 122.820 0.357 0.000 1.902 103 A HA -0.188 4.118 4.320 -0.022 0.000 0.217 103 A C 2.244 179.948 177.584 0.200 0.000 1.181 103 A CA 2.059 54.272 52.037 0.292 0.000 0.623 103 A CB -0.539 18.698 19.000 0.396 0.000 0.818 103 A HN 0.517 nan 8.150 nan 0.000 0.443 104 L N -0.293 121.014 121.223 0.140 0.000 2.017 104 L HA -0.129 4.198 4.340 -0.022 0.000 0.208 104 L C 2.338 179.257 176.870 0.081 0.000 1.073 104 L CA 1.605 56.474 54.840 0.048 0.000 0.745 104 L CB -0.215 41.818 42.059 -0.042 0.000 0.894 104 L HN 0.185 nan 8.230 nan 0.000 0.432 105 V N 0.148 120.168 119.914 0.176 0.000 2.358 105 V HA -0.293 3.813 4.120 -0.022 0.000 0.246 105 V C 2.509 178.686 176.094 0.139 0.000 1.047 105 V CA 2.122 64.532 62.300 0.183 0.000 1.035 105 V CB -0.602 31.376 31.823 0.259 0.000 0.658 105 V HN 0.595 nan 8.190 nan 0.000 0.452 106 E N -0.574 119.717 120.200 0.151 0.000 2.077 106 E HA -0.296 4.040 4.350 -0.022 0.000 0.193 106 E C 2.200 178.859 176.600 0.099 0.000 0.989 106 E CA 1.816 58.287 56.400 0.118 0.000 0.800 106 E CB -0.303 29.467 29.700 0.116 0.000 0.746 106 E HN 0.705 nan 8.360 nan 0.000 0.452 107 Y N 0.772 121.070 120.300 -0.003 0.000 2.128 107 Y HA -0.237 4.300 4.550 -0.021 0.000 0.284 107 Y C 2.247 178.109 175.900 -0.063 0.000 1.154 107 Y CA 2.185 60.265 58.100 -0.033 0.000 1.149 107 Y CB -0.133 38.291 38.460 -0.062 0.000 0.976 107 Y HN 0.046 nan 8.280 nan 0.000 0.505 108 M N -0.343 119.249 119.600 -0.014 0.000 2.117 108 M HA -0.248 4.219 4.480 -0.022 0.000 0.262 108 M C 2.241 178.582 176.300 0.068 0.000 1.065 108 M CA 1.880 57.081 55.300 -0.165 0.000 1.114 108 M CB -0.323 32.066 32.600 -0.352 0.000 1.361 108 M HN 0.188 nan 8.290 nan 0.000 0.408 109 R N -0.030 120.507 120.500 0.062 0.000 2.120 109 R HA -0.057 4.269 4.340 -0.022 0.000 0.234 109 R C 2.169 178.489 176.300 0.033 0.000 1.123 109 R CA 1.390 57.538 56.100 0.080 0.000 0.975 109 R CB -0.402 29.946 30.300 0.080 0.000 0.866 109 R HN 0.362 nan 8.270 nan 0.000 0.446 110 A N 0.470 123.270 122.820 -0.034 0.000 2.123 110 A HA 0.019 4.326 4.320 -0.022 0.000 0.214 110 A C 1.137 178.656 177.584 -0.108 0.000 1.152 110 A CA 0.105 52.097 52.037 -0.075 0.000 0.728 110 A CB 0.057 18.993 19.000 -0.107 0.000 0.814 110 A HN 0.193 nan 8.150 nan 0.000 0.464 111 S N -0.941 114.689 115.700 -0.116 0.000 2.585 111 S HA 0.386 4.843 4.470 -0.022 0.000 0.273 111 S C 1.440 176.054 174.600 0.024 0.000 1.339 111 S CA 0.049 58.209 58.200 -0.068 0.000 1.028 111 S CB 1.163 64.425 63.200 0.103 0.000 0.906 111 S HN 0.453 nan 8.310 nan 0.000 0.528 112 G N 2.110 110.919 108.800 0.015 0.000 2.572 112 G HA2 0.054 4.000 3.960 -0.022 0.000 0.216 112 G HA3 0.054 4.000 3.960 -0.022 0.000 0.216 112 G C 0.170 175.070 174.900 0.001 0.000 1.133 112 G CA 0.169 45.274 45.100 0.009 0.000 0.791 112 G HN 0.712 nan 8.290 nan 0.000 0.538 113 Q N 0.668 120.476 119.800 0.014 0.000 2.288 113 Q HA 0.462 4.788 4.340 -0.022 0.000 0.254 113 Q C 0.099 175.927 176.000 -0.286 0.000 0.932 113 Q CA -0.267 55.451 55.803 -0.142 0.000 0.902 113 Q CB 1.609 30.252 28.738 -0.159 0.000 1.203 113 Q HN 0.077 nan 8.270 nan 0.000 0.415 114 S N 1.918 117.429 115.700 -0.316 0.000 2.549 114 S HA 0.391 4.847 4.470 -0.022 0.000 0.283 114 S C -1.139 173.160 174.600 -0.501 0.000 1.320 114 S CA -0.106 57.950 58.200 -0.239 0.000 1.058 114 S CB 0.089 63.208 63.200 -0.135 0.000 0.882 114 S HN 0.375 nan 8.310 nan 0.000 0.498 115 F N 1.563 121.552 119.950 0.066 0.000 2.601 115 F HA 0.284 4.799 4.527 -0.021 0.000 0.309 115 F C -0.035 175.873 175.800 0.181 0.000 1.089 115 F CA -1.126 56.940 58.000 0.110 0.000 0.940 115 F CB 1.450 40.492 39.000 0.070 0.000 1.273 115 F HN 0.378 nan 8.300 nan 0.000 0.450 116 D N 1.053 121.751 120.400 0.497 0.000 2.619 116 D HA 0.164 4.791 4.640 -0.022 0.000 0.224 116 D C 0.867 177.477 176.300 0.516 0.000 1.133 116 D CA 0.375 54.616 54.000 0.402 0.000 1.017 116 D CB 0.451 41.452 40.800 0.334 0.000 1.077 116 D HN 0.434 nan 8.370 nan 0.000 0.503 117 S N 1.824 117.779 115.700 0.425 0.000 2.370 117 S HA -0.296 4.160 4.470 -0.022 0.000 0.226 117 S C 1.874 176.682 174.600 0.347 0.000 1.033 117 S CA 1.535 59.973 58.200 0.397 0.000 1.011 117 S CB -0.118 63.239 63.200 0.261 0.000 0.852 117 S HN 0.719 nan 8.310 nan 0.000 0.457 118 Q N 1.455 121.399 119.800 0.240 0.000 2.135 118 Q HA -0.087 4.239 4.340 -0.022 0.000 0.204 118 Q C 1.895 177.975 176.000 0.134 0.000 0.981 118 Q CA 2.054 57.954 55.803 0.163 0.000 0.856 118 Q CB -0.544 28.259 28.738 0.107 0.000 0.902 118 Q HN 0.327 nan 8.270 nan 0.000 0.425 119 S N -0.005 115.770 115.700 0.125 0.000 2.383 119 S HA -0.076 4.380 4.470 -0.022 0.000 0.227 119 S C 1.148 175.705 174.600 -0.071 0.000 1.026 119 S CA 1.025 59.189 58.200 -0.059 0.000 0.981 119 S CB -0.373 62.745 63.200 -0.136 0.000 0.818 119 S HN 0.561 nan 8.310 nan 0.000 0.472 120 W N 2.068 123.544 121.300 0.293 0.000 2.388 120 W HA -0.052 4.593 4.660 -0.026 0.000 0.294 120 W C 2.269 178.978 176.519 0.316 0.000 1.212 120 W CA 0.676 58.263 57.345 0.404 0.000 1.271 120 W CB -0.451 29.230 29.460 0.368 0.000 1.126 120 W HN 0.261 nan 8.180 nan 0.000 0.535 121 D N 0.329 120.955 120.400 0.377 0.000 2.097 121 D HA -0.199 4.428 4.640 -0.022 0.000 0.195 121 D C 2.127 178.474 176.300 0.078 0.000 0.989 121 D CA 1.411 55.549 54.000 0.229 0.000 0.827 121 D CB -0.200 40.709 40.800 0.181 0.000 0.966 121 D HN 0.071 nan 8.370 nan 0.000 0.456 122 R N -1.050 119.466 120.500 0.028 0.000 2.081 122 R HA -0.151 4.176 4.340 -0.022 0.000 0.235 122 R C 2.458 178.675 176.300 -0.137 0.000 1.131 122 R CA 1.230 57.288 56.100 -0.070 0.000 0.960 122 R CB -0.702 29.540 30.300 -0.098 0.000 0.856 122 R HN 0.200 nan 8.270 nan 0.000 0.436 123 F N 0.659 120.428 119.950 -0.302 0.000 2.091 123 F HA -0.093 4.424 4.527 -0.015 0.000 0.299 123 F C 1.970 177.503 175.800 -0.445 0.000 1.103 123 F CA 2.082 59.868 58.000 -0.357 0.000 1.228 123 F CB -0.862 37.939 39.000 -0.331 0.000 0.984 123 F HN 0.115 nan 8.300 nan 0.000 0.477 124 G N 0.026 108.450 108.800 -0.626 0.000 2.418 124 G HA2 -0.326 3.621 3.960 -0.022 0.000 0.217 124 G HA3 -0.326 3.621 3.960 -0.022 0.000 0.217 124 G C 1.744 176.233 174.900 -0.685 0.000 1.158 124 G CA 0.904 45.214 45.100 -1.317 0.000 0.771 124 G HN 0.430 nan 8.290 nan 0.000 0.545 125 K N 0.363 120.546 120.400 -0.362 0.000 2.026 125 K HA -0.127 4.180 4.320 -0.022 0.000 0.208 125 K C 2.292 178.726 176.600 -0.277 0.000 1.048 125 K CA 1.419 57.565 56.287 -0.235 0.000 0.929 125 K CB -0.164 32.254 32.500 -0.137 0.000 0.713 125 K HN 0.158 nan 8.250 nan 0.000 0.439 126 N N 1.136 119.639 118.700 -0.328 0.000 2.188 126 N HA -0.160 4.566 4.740 -0.022 0.000 0.184 126 N C 1.720 177.001 175.510 -0.381 0.000 1.018 126 N CA 0.773 53.637 53.050 -0.309 0.000 0.858 126 N CB -0.308 38.011 38.487 -0.281 0.000 0.989 126 N HN 0.152 nan 8.380 nan 0.000 0.426 127 L N 0.937 121.809 121.223 -0.585 0.000 2.046 127 L HA -0.050 4.277 4.340 -0.022 0.000 0.208 127 L C 2.039 178.673 176.870 -0.394 0.000 1.077 127 L CA 1.167 55.670 54.840 -0.563 0.000 0.747 127 L CB -0.592 40.986 42.059 -0.802 0.000 0.896 127 L HN -0.120 nan 8.230 nan 0.000 0.432 128 V N -1.096 118.609 119.914 -0.348 0.000 2.332 128 V HA -0.316 3.790 4.120 -0.022 0.000 0.248 128 V C 2.778 178.754 176.094 -0.198 0.000 1.055 128 V CA 1.921 64.082 62.300 -0.231 0.000 1.038 128 V CB -0.801 30.936 31.823 -0.143 0.000 0.651 128 V HN 0.645 nan 8.190 nan 0.000 0.450 129 S N -0.315 115.272 115.700 -0.189 0.000 2.370 129 S HA -0.214 4.243 4.470 -0.022 0.000 0.226 129 S C 2.111 176.621 174.600 -0.150 0.000 1.033 129 S CA 1.766 59.877 58.200 -0.148 0.000 1.011 129 S CB -0.340 62.779 63.200 -0.136 0.000 0.852 129 S HN 0.631 nan 8.310 nan 0.000 0.457 130 A N 1.196 123.907 122.820 -0.183 0.000 1.930 130 A HA 0.101 4.408 4.320 -0.022 0.000 0.217 130 A C 2.205 179.686 177.584 -0.171 0.000 1.175 130 A CA 1.294 53.232 52.037 -0.165 0.000 0.627 130 A CB -0.728 18.165 19.000 -0.178 0.000 0.815 130 A HN 0.574 nan 8.150 nan 0.000 0.443 131 L N -0.568 120.518 121.223 -0.229 0.000 2.046 131 L HA -0.180 4.147 4.340 -0.022 0.000 0.208 131 L C 2.882 179.651 176.870 -0.170 0.000 1.077 131 L CA 1.498 56.186 54.840 -0.253 0.000 0.747 131 L CB -0.550 41.259 42.059 -0.417 0.000 0.896 131 L HN 0.315 nan 8.230 nan 0.000 0.432 132 S N -0.546 115.067 115.700 -0.144 0.000 2.359 132 S HA -0.190 4.267 4.470 -0.022 0.000 0.224 132 S C 2.206 176.759 174.600 -0.078 0.000 1.035 132 S CA 1.698 59.840 58.200 -0.095 0.000 1.018 132 S CB -0.184 62.966 63.200 -0.082 0.000 0.876 132 S HN 0.365 nan 8.310 nan 0.000 0.448 133 S N 1.459 117.109 115.700 -0.084 0.000 2.382 133 S HA -0.009 4.448 4.470 -0.022 0.000 0.228 133 S C 1.916 176.480 174.600 -0.060 0.000 1.027 133 S CA 0.943 59.102 58.200 -0.067 0.000 0.991 133 S CB -0.326 62.832 63.200 -0.070 0.000 0.823 133 S HN 0.600 nan 8.310 nan 0.000 0.469 134 A N 0.114 122.890 122.820 -0.072 0.000 2.238 134 A HA 0.497 4.803 4.320 -0.022 0.000 0.208 134 A C 1.568 179.123 177.584 -0.049 0.000 1.177 134 A CA 0.829 52.830 52.037 -0.060 0.000 0.804 134 A CB -0.647 18.310 19.000 -0.071 0.000 0.823 134 A HN 0.813 nan 8.150 nan 0.000 0.482 135 G N -1.746 107.025 108.800 -0.049 0.000 2.184 135 G HA2 -0.209 3.738 3.960 -0.022 0.000 0.206 135 G HA3 -0.209 3.738 3.960 -0.022 0.000 0.206 135 G C 0.224 175.106 174.900 -0.030 0.000 0.995 135 G CA 0.072 45.152 45.100 -0.033 0.000 0.651 135 G HN 0.544 nan 8.290 nan 0.000 0.511 136 M N 1.853 121.424 119.600 -0.049 0.000 2.219 136 M HA 0.450 4.917 4.480 -0.022 0.000 0.353 136 M C 0.676 176.961 176.300 -0.025 0.000 1.304 136 M CA -0.182 55.095 55.300 -0.038 0.000 1.115 136 M CB 0.429 32.980 32.600 -0.082 0.000 1.664 136 M HN 0.001 nan 8.290 nan 0.000 0.459 137 K N 0.000 120.399 120.400 -0.001 0.000 2.780 137 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 137 K CA 0.000 56.290 56.287 0.005 0.000 0.838 137 K CB 0.000 32.510 32.500 0.017 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543