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 1ufh_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIMLTPMQTE EFRSYLTYTT KHYAEEKVKA GTWLPEDAQL LSKQVFTDLL DATA SEQUENCE PRGLETPHHH LWSLKLNEKD IVGWLWIHAE PEHPQQEAFI YDFGLYEPYR DATA SEQUENCE GKGYAKQALA ALDQAARSMG IRKLSLHVFA HNQTARKLYE QTGFQETDVV DATA SEQUENCE MSKKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.676 174.700 -0.039 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 3 I N 4.691 125.235 120.570 -0.043 0.000 2.428 3 I HA 0.494 4.664 4.170 0.000 0.000 0.289 3 I C 0.682 176.747 176.117 -0.088 0.000 1.019 3 I CA -0.499 60.754 61.300 -0.078 0.000 1.351 3 I CB 1.303 39.272 38.000 -0.051 0.000 1.412 3 I HN 0.677 nan 8.210 nan 0.000 0.513 4 M N 5.709 125.251 119.600 -0.097 0.000 2.508 4 M HA 0.421 4.901 4.480 0.000 0.000 0.327 4 M C -1.013 175.208 176.300 -0.132 0.000 1.160 4 M CA -1.067 54.167 55.300 -0.111 0.000 0.980 4 M CB 2.026 34.576 32.600 -0.082 0.000 1.693 4 M HN 0.145 nan 8.290 nan 0.000 0.452 5 L N 2.432 123.518 121.223 -0.227 0.000 2.257 5 L HA 0.493 4.833 4.340 0.000 0.000 0.290 5 L C 0.182 176.933 176.870 -0.199 0.000 1.044 5 L CA 0.018 54.650 54.840 -0.347 0.000 0.810 5 L CB 1.172 42.694 42.059 -0.895 0.000 1.193 5 L HN 0.729 nan 8.230 nan 0.000 0.425 6 T N 1.672 116.257 114.554 0.052 0.000 2.861 6 T HA 0.652 5.002 4.350 0.000 0.000 0.287 6 T C -2.803 172.128 174.700 0.386 0.000 1.003 6 T CA -2.501 59.702 62.100 0.172 0.000 0.977 6 T CB 1.833 70.760 68.868 0.098 0.000 0.996 6 T HN 0.145 nan 8.240 nan 0.000 0.448 7 P HA 0.007 nan 4.420 nan 0.000 0.260 7 P C 0.169 177.575 177.300 0.176 0.000 1.172 7 P CA 0.012 63.288 63.100 0.293 0.000 0.760 7 P CB 0.185 31.989 31.700 0.174 0.000 0.773 8 M N 3.774 123.452 119.600 0.129 0.000 2.248 8 M HA -0.021 4.459 4.480 0.000 0.000 0.345 8 M C 0.269 176.614 176.300 0.074 0.000 1.243 8 M CA 0.564 55.934 55.300 0.117 0.000 1.090 8 M CB 0.296 32.962 32.600 0.109 0.000 1.683 8 M HN 0.314 nan 8.290 nan 0.000 0.450 9 Q N 2.857 122.715 119.800 0.098 0.000 2.205 9 Q HA 0.235 4.575 4.340 0.000 0.000 0.249 9 Q C 0.983 177.046 176.000 0.105 0.000 0.948 9 Q CA -0.289 55.558 55.803 0.072 0.000 0.895 9 Q CB 1.123 29.899 28.738 0.064 0.000 1.249 9 Q HN 0.819 nan 8.270 nan 0.000 0.458 10 T N 1.063 115.662 114.554 0.074 0.000 2.592 10 T HA -0.277 4.073 4.350 0.000 0.000 0.267 10 T C 1.530 176.319 174.700 0.149 0.000 1.060 10 T CA 2.195 64.360 62.100 0.108 0.000 1.167 10 T CB -0.099 68.802 68.868 0.055 0.000 0.863 10 T HN 0.685 nan 8.240 nan 0.000 0.431 11 E N 0.480 120.735 120.200 0.093 0.000 2.049 11 E HA -0.252 4.098 4.350 0.000 0.000 0.198 11 E C 2.214 178.865 176.600 0.086 0.000 1.007 11 E CA 1.640 58.084 56.400 0.073 0.000 0.809 11 E CB -0.084 29.643 29.700 0.045 0.000 0.749 11 E HN 0.409 nan 8.360 nan 0.000 0.450 12 E N -0.148 120.117 120.200 0.109 0.000 2.118 12 E HA -0.168 4.182 4.350 0.000 0.000 0.195 12 E C 1.614 178.315 176.600 0.168 0.000 0.992 12 E CA 1.154 57.633 56.400 0.132 0.000 0.804 12 E CB -0.389 29.404 29.700 0.155 0.000 0.741 12 E HN 0.354 nan 8.360 nan 0.000 0.458 13 F N 1.205 121.192 119.950 0.062 0.000 2.102 13 F HA -0.152 4.375 4.527 0.001 0.000 0.298 13 F C 1.981 177.818 175.800 0.062 0.000 1.105 13 F CA 1.587 59.629 58.000 0.069 0.000 1.239 13 F CB -0.004 38.996 39.000 -0.000 0.000 0.991 13 F HN -0.145 nan 8.300 nan 0.000 0.474 14 R N -0.535 119.935 120.500 -0.050 0.000 2.148 14 R HA -0.124 4.216 4.340 0.000 0.000 0.227 14 R C 2.583 178.767 176.300 -0.194 0.000 1.103 14 R CA 1.198 57.191 56.100 -0.178 0.000 0.983 14 R CB -0.604 29.694 30.300 -0.003 0.000 0.874 14 R HN 0.352 nan 8.270 nan 0.000 0.451 15 S N 0.257 115.898 115.700 -0.098 0.000 2.357 15 S HA -0.185 4.285 4.470 0.000 0.000 0.221 15 S C 1.906 176.437 174.600 -0.116 0.000 1.031 15 S CA 0.781 58.937 58.200 -0.073 0.000 0.982 15 S CB -0.287 62.909 63.200 -0.007 0.000 0.853 15 S HN 0.474 nan 8.310 nan 0.000 0.458 16 Y N 1.853 122.006 120.300 -0.246 0.000 2.128 16 Y HA -0.091 4.459 4.550 0.001 0.000 0.284 16 Y C 2.044 177.716 175.900 -0.380 0.000 1.154 16 Y CA 1.804 59.708 58.100 -0.328 0.000 1.149 16 Y CB -0.818 37.441 38.460 -0.334 0.000 0.976 16 Y HN 0.344 nan 8.280 nan 0.000 0.505 17 L N 0.209 120.943 121.223 -0.815 0.000 2.012 17 L HA -0.212 4.128 4.340 0.000 0.000 0.210 17 L C 2.273 178.739 176.870 -0.674 0.000 1.073 17 L CA 2.709 56.995 54.840 -0.924 0.000 0.748 17 L CB -1.354 40.196 42.059 -0.848 0.000 0.891 17 L HN 0.355 nan 8.230 nan 0.000 0.431 18 T N -1.367 112.927 114.554 -0.434 0.000 2.684 18 T HA -0.277 4.074 4.350 0.000 0.000 0.267 18 T C 1.666 176.203 174.700 -0.271 0.000 1.036 18 T CA 1.962 63.892 62.100 -0.283 0.000 1.148 18 T CB -0.644 68.123 68.868 -0.168 0.000 0.863 18 T HN 0.608 nan 8.240 nan 0.000 0.436 19 Y N 2.075 122.150 120.300 -0.375 0.000 2.128 19 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 19 Y C 2.492 178.191 175.900 -0.335 0.000 1.154 19 Y CA 1.839 59.754 58.100 -0.308 0.000 1.149 19 Y CB -1.002 37.259 38.460 -0.332 0.000 0.976 19 Y HN 0.080 nan 8.280 nan 0.000 0.505 20 T N 0.078 114.152 114.554 -0.800 0.000 2.652 20 T HA -0.216 4.134 4.350 0.000 0.000 0.267 20 T C 1.724 176.040 174.700 -0.639 0.000 1.039 20 T CA 2.378 63.952 62.100 -0.877 0.000 1.153 20 T CB -0.795 67.416 68.868 -1.095 0.000 0.863 20 T HN 0.496 nan 8.240 nan 0.000 0.428 21 T N 2.078 116.199 114.554 -0.723 0.000 2.665 21 T HA -0.116 4.234 4.350 0.000 0.000 0.268 21 T C 2.029 176.719 174.700 -0.016 0.000 1.035 21 T CA 1.260 63.183 62.100 -0.296 0.000 1.151 21 T CB -0.219 68.508 68.868 -0.233 0.000 0.862 21 T HN 0.454 nan 8.240 nan 0.000 0.438 22 K N -0.220 120.099 120.400 -0.135 0.000 2.057 22 K HA -0.113 4.207 4.320 0.000 0.000 0.206 22 K C 2.293 178.860 176.600 -0.055 0.000 1.050 22 K CA 1.367 57.614 56.287 -0.066 0.000 0.935 22 K CB -0.246 32.203 32.500 -0.086 0.000 0.715 22 K HN 0.441 nan 8.250 nan 0.000 0.439 23 H N -0.198 118.697 119.070 -0.292 0.000 2.326 23 H HA -0.165 4.392 4.556 0.000 0.000 0.301 23 H C 1.972 177.293 175.328 -0.011 0.000 1.081 23 H CA 1.609 57.504 56.048 -0.256 0.000 1.334 23 H CB -0.189 29.172 29.762 -0.668 0.000 1.385 23 H HN 0.179 nan 8.280 nan 0.000 0.504 24 Y N 0.647 120.953 120.300 0.010 0.000 2.181 24 Y HA -0.187 4.364 4.550 0.001 0.000 0.288 24 Y C 2.609 178.529 175.900 0.033 0.000 1.146 24 Y CA 1.550 59.732 58.100 0.137 0.000 1.164 24 Y CB -0.957 37.800 38.460 0.495 0.000 0.982 24 Y HN 0.366 nan 8.280 nan 0.000 0.515 25 A N 0.112 123.032 122.820 0.166 0.000 1.883 25 A HA -0.240 4.081 4.320 0.000 0.000 0.217 25 A C 2.116 179.674 177.584 -0.042 0.000 1.186 25 A CA 2.057 54.191 52.037 0.162 0.000 0.624 25 A CB -0.748 18.368 19.000 0.194 0.000 0.822 25 A HN 0.618 nan 8.150 nan 0.000 0.444 26 E N -0.437 119.687 120.200 -0.127 0.000 2.077 26 E HA -0.175 4.175 4.350 0.000 0.000 0.193 26 E C 2.001 178.396 176.600 -0.343 0.000 0.989 26 E CA 1.127 57.411 56.400 -0.194 0.000 0.800 26 E CB -0.154 29.439 29.700 -0.178 0.000 0.746 26 E HN 0.570 nan 8.360 nan 0.000 0.452 27 E N 0.928 120.809 120.200 -0.531 0.000 2.106 27 E HA -0.144 4.207 4.350 0.000 0.000 0.192 27 E C 1.932 178.004 176.600 -0.880 0.000 0.984 27 E CA 0.749 56.664 56.400 -0.808 0.000 0.806 27 E CB -0.024 28.952 29.700 -1.206 0.000 0.750 27 E HN 0.124 nan 8.360 nan 0.000 0.458 28 K N 0.684 120.629 120.400 -0.757 0.000 2.148 28 K HA -0.041 4.279 4.320 0.000 0.000 0.204 28 K C 2.243 178.673 176.600 -0.284 0.000 1.050 28 K CA 0.437 56.355 56.287 -0.614 0.000 0.942 28 K CB -0.304 31.574 32.500 -1.036 0.000 0.724 28 K HN 0.032 nan 8.250 nan 0.000 0.446 29 V N 1.164 120.964 119.914 -0.190 0.000 2.379 29 V HA -0.192 3.928 4.120 0.000 0.000 0.245 29 V C 2.439 178.435 176.094 -0.164 0.000 1.044 29 V CA 1.513 63.758 62.300 -0.093 0.000 1.036 29 V CB -0.327 31.461 31.823 -0.058 0.000 0.664 29 V HN 0.264 nan 8.190 nan 0.000 0.453 30 K N 0.413 120.643 120.400 -0.282 0.000 2.063 30 K HA -0.171 4.149 4.320 0.000 0.000 0.208 30 K C 2.073 178.471 176.600 -0.336 0.000 1.048 30 K CA 1.681 57.734 56.287 -0.389 0.000 0.928 30 K CB -0.408 31.693 32.500 -0.666 0.000 0.713 30 K HN 0.456 nan 8.250 nan 0.000 0.442 31 A N -0.666 122.012 122.820 -0.236 0.000 2.119 31 A HA 0.106 4.427 4.320 0.000 0.000 0.217 31 A C 1.574 179.157 177.584 -0.001 0.000 1.153 31 A CA 1.337 53.371 52.037 -0.004 0.000 0.692 31 A CB -0.477 18.629 19.000 0.177 0.000 0.799 31 A HN 0.560 nan 8.150 nan 0.000 0.458 32 G N -2.626 106.151 108.800 -0.038 0.000 2.175 32 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 32 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 32 G C 0.989 175.911 174.900 0.037 0.000 0.982 32 G CA 1.015 46.116 45.100 0.002 0.000 0.641 32 G HN 0.447 nan 8.290 nan 0.000 0.527 33 T N -0.791 113.772 114.554 0.015 0.000 2.857 33 T HA 0.098 4.449 4.350 0.000 0.000 0.266 33 T C 0.616 175.462 174.700 0.244 0.000 1.048 33 T CA 1.459 63.583 62.100 0.039 0.000 1.139 33 T CB 0.045 68.823 68.868 -0.150 0.000 0.874 33 T HN 0.391 nan 8.240 nan 0.000 0.455 34 W N 0.821 122.106 121.300 -0.025 0.000 2.736 34 W HA 0.608 5.269 4.660 0.000 0.000 0.335 34 W C -0.738 175.758 176.519 -0.039 0.000 1.059 34 W CA -2.209 55.117 57.345 -0.032 0.000 1.226 34 W CB 0.383 29.814 29.460 -0.048 0.000 1.416 34 W HN -0.032 nan 8.180 nan 0.000 0.505 35 L N 4.745 126.068 121.223 0.167 0.000 2.397 35 L HA 0.141 4.482 4.340 0.000 0.000 0.271 35 L C -1.044 175.862 176.870 0.060 0.000 1.148 35 L CA -1.503 53.382 54.840 0.075 0.000 0.825 35 L CB 0.706 42.784 42.059 0.031 0.000 1.117 35 L HN 0.106 nan 8.230 nan 0.000 0.456 36 P HA -0.201 nan 4.420 nan 0.000 0.216 36 P C 0.758 178.063 177.300 0.008 0.000 1.154 36 P CA 1.286 64.398 63.100 0.021 0.000 0.865 36 P CB 0.269 31.972 31.700 0.004 0.000 0.789 37 E N -1.248 118.948 120.200 -0.005 0.000 2.418 37 E HA -0.099 4.252 4.350 0.000 0.000 0.197 37 E C 1.198 177.772 176.600 -0.043 0.000 1.026 37 E CA 0.822 57.209 56.400 -0.021 0.000 0.862 37 E CB -0.486 29.202 29.700 -0.020 0.000 0.799 37 E HN 0.338 nan 8.360 nan 0.000 0.518 38 D N -0.821 119.544 120.400 -0.058 0.000 2.423 38 D HA 0.173 4.813 4.640 0.000 0.000 0.212 38 D C 1.706 177.895 176.300 -0.184 0.000 1.060 38 D CA 0.608 54.526 54.000 -0.136 0.000 0.872 38 D CB 0.184 40.873 40.800 -0.185 0.000 1.012 38 D HN 0.140 nan 8.370 nan 0.000 0.503 39 A N 1.278 124.062 122.820 -0.060 0.000 1.892 39 A HA -0.295 4.026 4.320 0.000 0.000 0.218 39 A C 2.132 179.735 177.584 0.031 0.000 1.188 39 A CA 1.925 53.997 52.037 0.058 0.000 0.631 39 A CB -0.685 18.434 19.000 0.198 0.000 0.822 39 A HN 0.210 nan 8.150 nan 0.000 0.447 40 Q N -1.079 118.727 119.800 0.011 0.000 2.002 40 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 40 Q C 2.041 178.039 176.000 -0.004 0.000 0.988 40 Q CA 1.967 57.785 55.803 0.024 0.000 0.843 40 Q CB -0.305 28.434 28.738 0.002 0.000 0.908 40 Q HN 0.586 nan 8.270 nan 0.000 0.420 41 L N 0.306 121.489 121.223 -0.067 0.000 2.083 41 L HA -0.142 4.198 4.340 0.000 0.000 0.209 41 L C 1.925 178.716 176.870 -0.131 0.000 1.083 41 L CA 1.563 56.353 54.840 -0.083 0.000 0.752 41 L CB -0.458 41.540 42.059 -0.101 0.000 0.899 41 L HN 0.330 nan 8.230 nan 0.000 0.433 42 L N -1.218 119.824 121.223 -0.303 0.000 1.994 42 L HA -0.209 4.132 4.340 0.000 0.000 0.208 42 L C 2.718 179.504 176.870 -0.141 0.000 1.071 42 L CA 1.622 56.147 54.840 -0.524 0.000 0.745 42 L CB -0.920 40.208 42.059 -1.552 0.000 0.892 42 L HN 0.350 nan 8.230 nan 0.000 0.431 43 S N -0.202 115.580 115.700 0.137 0.000 2.365 43 S HA -0.275 4.196 4.470 0.000 0.000 0.225 43 S C 2.049 176.918 174.600 0.448 0.000 1.039 43 S CA 1.970 60.516 58.200 0.577 0.000 1.033 43 S CB -0.103 63.464 63.200 0.612 0.000 0.887 43 S HN 0.199 nan 8.310 nan 0.000 0.447 44 K N 1.025 121.571 120.400 0.243 0.000 2.057 44 K HA -0.008 4.312 4.320 0.000 0.000 0.207 44 K C 2.303 178.989 176.600 0.142 0.000 1.049 44 K CA 1.612 58.009 56.287 0.183 0.000 0.931 44 K CB -0.436 32.112 32.500 0.079 0.000 0.714 44 K HN 0.480 nan 8.250 nan 0.000 0.440 45 Q N -0.556 119.289 119.800 0.074 0.000 2.084 45 Q HA -0.112 4.229 4.340 0.000 0.000 0.202 45 Q C 2.023 178.049 176.000 0.044 0.000 0.978 45 Q CA 1.571 57.395 55.803 0.035 0.000 0.844 45 Q CB -0.040 28.689 28.738 -0.016 0.000 0.898 45 Q HN 0.106 nan 8.270 nan 0.000 0.426 46 V N 0.074 120.023 119.914 0.058 0.000 2.343 46 V HA -0.236 3.885 4.120 0.000 0.000 0.247 46 V C 1.710 177.697 176.094 -0.178 0.000 1.051 46 V CA 1.750 64.017 62.300 -0.054 0.000 1.036 46 V CB -0.429 31.369 31.823 -0.041 0.000 0.654 46 V HN 0.303 nan 8.190 nan 0.000 0.451 47 F N -0.309 119.678 119.950 0.061 0.000 2.367 47 F HA -0.071 4.456 4.527 0.000 0.000 0.298 47 F C 2.466 178.268 175.800 0.002 0.000 1.094 47 F CA 1.312 59.334 58.000 0.036 0.000 1.409 47 F CB -0.525 38.490 39.000 0.025 0.000 1.064 47 F HN 0.046 nan 8.300 nan 0.000 0.528 48 T N -0.839 113.805 114.554 0.150 0.000 2.857 48 T HA -0.126 4.224 4.350 0.000 0.000 0.266 48 T C 1.252 175.967 174.700 0.025 0.000 1.048 48 T CA 1.417 63.561 62.100 0.074 0.000 1.139 48 T CB -0.209 68.692 68.868 0.056 0.000 0.874 48 T HN 0.106 nan 8.240 nan 0.000 0.455 49 D N 0.853 121.257 120.400 0.007 0.000 2.234 49 D HA 0.103 4.743 4.640 0.000 0.000 0.205 49 D C 1.995 178.267 176.300 -0.046 0.000 0.962 49 D CA 0.473 54.463 54.000 -0.017 0.000 0.855 49 D CB -0.148 40.641 40.800 -0.019 0.000 0.951 49 D HN 0.313 nan 8.370 nan 0.000 0.500 50 L N -0.528 120.652 121.223 -0.072 0.000 2.131 50 L HA 0.073 4.413 4.340 0.000 0.000 0.206 50 L C 0.783 177.517 176.870 -0.226 0.000 1.087 50 L CA 0.710 55.462 54.840 -0.147 0.000 0.767 50 L CB 0.171 42.141 42.059 -0.149 0.000 0.917 50 L HN -0.071 nan 8.230 nan 0.000 0.441 51 L N 0.573 121.721 121.223 -0.125 0.000 2.594 51 L HA 0.229 4.569 4.340 0.000 0.000 0.245 51 L C -1.716 175.109 176.870 -0.075 0.000 1.460 51 L CA -0.976 53.758 54.840 -0.176 0.000 0.865 51 L CB 0.852 42.791 42.059 -0.199 0.000 1.131 51 L HN -0.110 nan 8.230 nan 0.000 0.506 52 P HA -0.068 nan 4.420 nan 0.000 0.223 52 P C 0.920 178.194 177.300 -0.043 0.000 1.151 52 P CA 0.963 64.043 63.100 -0.033 0.000 0.787 52 P CB 0.245 31.931 31.700 -0.025 0.000 0.788 53 R N -0.566 119.888 120.500 -0.077 0.000 2.546 53 R HA 0.322 4.663 4.340 0.000 0.000 0.320 53 R C 1.253 177.463 176.300 -0.149 0.000 1.021 53 R CA 0.422 56.467 56.100 -0.092 0.000 1.088 53 R CB 0.182 30.428 30.300 -0.090 0.000 1.278 53 R HN 0.133 nan 8.270 nan 0.000 0.557 54 G N 1.729 110.436 108.800 -0.155 0.000 2.611 54 G HA2 -0.374 3.586 3.960 0.000 0.000 0.301 54 G HA3 -0.374 3.586 3.960 0.000 0.000 0.301 54 G C 0.741 175.318 174.900 -0.539 0.000 1.233 54 G CA 0.165 45.085 45.100 -0.299 0.000 0.993 54 G HN 0.251 nan 8.290 nan 0.000 0.553 55 L N 1.316 122.065 121.223 -0.790 0.000 2.353 55 L HA -0.000 4.340 4.340 0.000 0.000 0.220 55 L C 2.382 179.030 176.870 -0.370 0.000 1.133 55 L CA 1.493 55.941 54.840 -0.653 0.000 0.798 55 L CB -0.329 41.367 42.059 -0.605 0.000 0.922 55 L HN 0.471 nan 8.230 nan 0.000 0.445 56 E N -0.734 119.292 120.200 -0.289 0.000 2.479 56 E HA 0.056 4.406 4.350 0.000 0.000 0.193 56 E C 0.459 176.959 176.600 -0.166 0.000 1.049 56 E CA 0.082 56.366 56.400 -0.193 0.000 0.870 56 E CB -0.010 29.602 29.700 -0.147 0.000 0.944 56 E HN 0.266 nan 8.360 nan 0.000 0.492 57 T N 4.172 118.617 114.554 -0.181 0.000 2.817 57 T HA 0.128 4.478 4.350 0.000 0.000 0.295 57 T C -2.404 172.262 174.700 -0.057 0.000 0.958 57 T CA -0.985 61.050 62.100 -0.108 0.000 1.157 57 T CB 0.642 69.422 68.868 -0.147 0.000 0.898 57 T HN -0.061 nan 8.240 nan 0.000 0.536 58 P HA 0.131 nan 4.420 nan 0.000 0.267 58 P C 0.316 177.500 177.300 -0.195 0.000 1.205 58 P CA 0.129 63.062 63.100 -0.279 0.000 0.765 58 P CB 0.246 31.695 31.700 -0.418 0.000 0.828 59 H N -0.988 118.065 119.070 -0.029 0.000 3.636 59 H HA -0.150 4.406 4.556 0.000 0.000 0.179 59 H C 0.039 175.255 175.328 -0.187 0.000 0.968 59 H CA 0.793 56.793 56.048 -0.079 0.000 1.220 59 H CB -2.189 27.569 29.762 -0.006 0.000 1.023 59 H HN 0.672 nan 8.280 nan 0.000 0.366 60 H N 0.752 119.797 119.070 -0.041 0.000 2.458 60 H HA 0.407 4.963 4.556 0.000 0.000 0.330 60 H C -0.006 175.058 175.328 -0.441 0.000 1.111 60 H CA -0.332 55.738 56.048 0.037 0.000 1.245 60 H CB 0.892 30.737 29.762 0.139 0.000 1.456 60 H HN 0.280 nan 8.280 nan 0.000 0.488 61 H N 2.875 121.963 119.070 0.029 0.000 2.638 61 H HA 0.264 4.820 4.556 0.000 0.000 0.317 61 H C -0.664 174.330 175.328 -0.557 0.000 1.006 61 H CA -0.583 55.176 56.048 -0.481 0.000 1.222 61 H CB 0.762 30.012 29.762 -0.853 0.000 1.419 61 H HN 0.261 nan 8.280 nan 0.000 0.489 62 L N 3.510 124.454 121.223 -0.466 0.000 2.287 62 L HA 0.363 4.703 4.340 0.000 0.000 0.287 62 L C -0.882 175.844 176.870 -0.240 0.000 1.022 62 L CA -0.397 54.284 54.840 -0.265 0.000 0.814 62 L CB 0.787 42.684 42.059 -0.270 0.000 1.217 62 L HN 0.527 nan 8.230 nan 0.000 0.420 63 W N 1.289 122.684 121.300 0.159 0.000 2.844 63 W HA 0.487 5.147 4.660 0.000 0.000 0.340 63 W C -0.323 176.274 176.519 0.130 0.000 1.093 63 W CA -0.836 56.586 57.345 0.129 0.000 1.212 63 W CB 2.325 31.862 29.460 0.129 0.000 1.422 63 W HN 0.285 nan 8.180 nan 0.000 0.515 64 S N 2.383 118.294 115.700 0.352 0.000 2.537 64 S HA 0.479 4.949 4.470 0.000 0.000 0.275 64 S C -0.069 174.646 174.600 0.192 0.000 1.272 64 S CA -0.591 57.766 58.200 0.261 0.000 1.050 64 S CB 0.552 63.875 63.200 0.205 0.000 0.961 64 S HN 0.200 nan 8.310 nan 0.000 0.496 65 L N 4.110 125.418 121.223 0.141 0.000 2.278 65 L HA 0.420 4.760 4.340 0.000 0.000 0.287 65 L C 0.210 177.058 176.870 -0.036 0.000 1.072 65 L CA -0.094 54.768 54.840 0.037 0.000 0.819 65 L CB 0.335 42.400 42.059 0.009 0.000 1.176 65 L HN 0.415 nan 8.230 nan 0.000 0.435 66 K N 3.033 123.392 120.400 -0.068 0.000 2.345 66 K HA 0.274 4.594 4.320 0.000 0.000 0.255 66 K C 0.194 176.701 176.600 -0.156 0.000 0.934 66 K CA -0.825 55.395 56.287 -0.112 0.000 0.801 66 K CB 2.883 35.350 32.500 -0.055 0.000 1.137 66 K HN 0.320 nan 8.250 nan 0.000 0.424 67 L N 2.520 123.609 121.223 -0.224 0.000 2.127 67 L HA 0.005 4.345 4.340 0.000 0.000 0.203 67 L C -0.006 176.792 176.870 -0.120 0.000 1.080 67 L CA 1.660 56.367 54.840 -0.222 0.000 0.768 67 L CB -0.169 41.695 42.059 -0.325 0.000 0.924 67 L HN 0.889 nan 8.230 nan 0.000 0.444 68 N N -4.304 114.338 118.700 -0.097 0.000 3.378 68 N HA 0.107 4.847 4.740 0.000 0.000 0.294 68 N C 0.230 175.715 175.510 -0.040 0.000 1.544 68 N CA -0.357 52.661 53.050 -0.053 0.000 0.872 68 N CB 0.150 38.617 38.487 -0.033 0.000 1.670 68 N HN -0.217 nan 8.380 nan 0.000 0.551 69 E N -0.452 119.735 120.200 -0.021 0.000 2.130 69 E HA -0.181 4.169 4.350 0.000 0.000 0.196 69 E C 1.117 177.711 176.600 -0.010 0.000 0.998 69 E CA 1.540 57.933 56.400 -0.011 0.000 0.806 69 E CB -0.045 29.653 29.700 -0.003 0.000 0.738 69 E HN 0.528 nan 8.360 nan 0.000 0.459 70 K N 0.599 120.994 120.400 -0.008 0.000 2.128 70 K HA 0.013 4.333 4.320 0.000 0.000 0.202 70 K C -0.279 176.319 176.600 -0.004 0.000 1.050 70 K CA 0.659 56.947 56.287 0.003 0.000 0.966 70 K CB 0.467 32.978 32.500 0.018 0.000 0.759 70 K HN -0.020 nan 8.250 nan 0.000 0.454 71 D N 1.193 121.571 120.400 -0.037 0.000 2.317 71 D HA 0.137 4.777 4.640 0.000 0.000 0.234 71 D C -0.472 175.694 176.300 -0.224 0.000 1.112 71 D CA -0.119 53.815 54.000 -0.110 0.000 0.840 71 D CB 1.127 41.843 40.800 -0.141 0.000 1.078 71 D HN 0.136 nan 8.370 nan 0.000 0.486 72 I N 2.746 123.201 120.570 -0.193 0.000 2.291 72 I HA -0.022 4.148 4.170 0.000 0.000 0.290 72 I C 1.702 177.675 176.117 -0.240 0.000 1.050 72 I CA -0.483 60.743 61.300 -0.123 0.000 1.245 72 I CB 1.452 39.466 38.000 0.023 0.000 1.405 72 I HN 0.243 nan 8.210 nan 0.000 0.478 73 V N 3.209 122.890 119.914 -0.389 0.000 3.406 73 V HA 0.512 4.632 4.120 0.000 0.000 0.263 73 V C 0.774 176.869 176.094 0.002 0.000 1.172 73 V CA 1.015 63.001 62.300 -0.524 0.000 1.140 73 V CB -0.493 30.933 31.823 -0.660 0.000 0.784 73 V HN 0.835 nan 8.190 nan 0.000 0.467 74 G N -0.433 108.401 108.800 0.056 0.000 2.348 74 G HA2 0.450 4.411 3.960 0.000 0.000 0.296 74 G HA3 0.450 4.411 3.960 0.000 0.000 0.296 74 G C -1.927 172.978 174.900 0.008 0.000 1.258 74 G CA -0.472 44.472 45.100 -0.260 0.000 0.868 74 G HN 0.936 nan 8.290 nan 0.000 0.488 75 W N -1.326 119.877 121.300 -0.161 0.000 3.031 75 W HA 0.871 5.531 4.660 0.000 0.000 0.337 75 W C -1.731 174.911 176.519 0.205 0.000 1.187 75 W CA -1.541 55.786 57.345 -0.030 0.000 1.166 75 W CB 1.804 31.117 29.460 -0.245 0.000 1.437 75 W HN 0.766 nan 8.180 nan 0.000 0.551 76 L N 2.943 124.443 121.223 0.462 0.000 2.526 76 L HA 0.620 4.960 4.340 0.000 0.000 0.263 76 L C -2.201 175.039 176.870 0.616 0.000 0.943 76 L CA -0.851 54.319 54.840 0.550 0.000 0.859 76 L CB 1.587 43.954 42.059 0.514 0.000 1.313 76 L HN 0.704 nan 8.230 nan 0.000 0.406 77 W N 7.887 129.420 121.300 0.387 0.000 2.647 77 W HA 0.719 5.379 4.660 0.000 0.000 0.328 77 W C -1.668 175.075 176.519 0.373 0.000 1.018 77 W CA -1.721 55.821 57.345 0.329 0.000 1.245 77 W CB 1.205 30.898 29.460 0.387 0.000 1.356 77 W HN 0.624 nan 8.180 nan 0.000 0.443 78 I N 2.683 123.650 120.570 0.662 0.000 2.892 78 I HA 0.653 4.823 4.170 0.000 0.000 0.306 78 I C -1.592 174.872 176.117 0.578 0.000 1.078 78 I CA -1.125 60.443 61.300 0.447 0.000 1.032 78 I CB 2.653 40.851 38.000 0.330 0.000 1.229 78 I HN 0.509 nan 8.210 nan 0.000 0.435 79 H N 3.870 123.143 119.070 0.337 0.000 2.589 79 H HA 0.837 5.394 4.556 0.001 0.000 0.335 79 H C -1.502 173.909 175.328 0.138 0.000 1.019 79 H CA -0.444 55.720 56.048 0.192 0.000 1.213 79 H CB 1.693 31.627 29.762 0.286 0.000 1.472 79 H HN 0.956 nan 8.280 nan 0.000 0.508 80 A N 4.996 127.675 122.820 -0.234 0.000 2.357 80 A HA 0.333 4.653 4.320 0.000 0.000 0.295 80 A C -0.817 176.576 177.584 -0.318 0.000 1.121 80 A CA -0.800 51.096 52.037 -0.234 0.000 0.742 80 A CB 0.847 19.833 19.000 -0.022 0.000 1.181 80 A HN 0.777 nan 8.150 nan 0.000 0.454 81 E N 4.884 124.840 120.200 -0.407 0.000 2.109 81 E HA 0.316 4.666 4.350 0.000 0.000 0.278 81 E C -1.689 174.796 176.600 -0.192 0.000 0.954 81 E CA -2.065 54.093 56.400 -0.403 0.000 0.779 81 E CB 1.292 30.805 29.700 -0.312 0.000 1.093 81 E HN 0.459 nan 8.360 nan 0.000 0.401 82 P HA -0.102 nan 4.420 nan 0.000 0.231 82 P C 0.259 177.539 177.300 -0.034 0.000 1.158 82 P CA 0.733 63.795 63.100 -0.062 0.000 0.763 82 P CB 0.424 32.103 31.700 -0.035 0.000 0.805 83 E N -1.288 118.879 120.200 -0.055 0.000 2.479 83 E HA -0.022 4.329 4.350 0.000 0.000 0.193 83 E C 0.618 177.216 176.600 -0.004 0.000 1.049 83 E CA -0.111 56.273 56.400 -0.028 0.000 0.870 83 E CB -0.348 29.328 29.700 -0.041 0.000 0.944 83 E HN 0.465 nan 8.360 nan 0.000 0.492 84 H N 2.882 121.911 119.070 -0.069 0.000 2.886 84 H HA 0.013 4.570 4.556 0.000 0.000 0.329 84 H C -1.402 173.907 175.328 -0.032 0.000 1.044 84 H CA -1.210 54.809 56.048 -0.048 0.000 1.456 84 H CB 1.378 31.108 29.762 -0.054 0.000 1.464 84 H HN -0.111 nan 8.280 nan 0.000 0.573 85 P HA -0.134 nan 4.420 nan 0.000 0.219 85 P C 0.494 177.848 177.300 0.089 0.000 1.146 85 P CA 1.274 64.340 63.100 -0.057 0.000 0.808 85 P CB 0.386 31.996 31.700 -0.149 0.000 0.779 86 Q N -1.455 118.549 119.800 0.340 0.000 2.247 86 Q HA 0.113 4.454 4.340 0.000 0.000 0.211 86 Q C -0.234 175.852 176.000 0.143 0.000 0.861 86 Q CA -0.154 55.787 55.803 0.231 0.000 0.949 86 Q CB 0.275 29.149 28.738 0.227 0.000 1.115 86 Q HN 0.034 nan 8.270 nan 0.000 0.507 87 Q N 0.872 120.780 119.800 0.179 0.000 2.468 87 Q HA -0.222 4.118 4.340 0.000 0.000 0.289 87 Q C -0.574 175.368 176.000 -0.097 0.000 1.299 87 Q CA 1.026 56.846 55.803 0.027 0.000 0.838 87 Q CB -1.473 27.273 28.738 0.012 0.000 1.195 87 Q HN 0.449 nan 8.270 nan 0.000 0.456 88 E N -0.310 119.698 120.200 -0.320 0.000 2.277 88 E HA 0.675 5.026 4.350 0.000 0.000 0.274 88 E C -0.683 175.740 176.600 -0.295 0.000 1.022 88 E CA -0.017 56.166 56.400 -0.362 0.000 0.853 88 E CB 0.912 30.300 29.700 -0.520 0.000 1.086 88 E HN 0.315 nan 8.360 nan 0.000 0.397 89 A N 4.163 126.901 122.820 -0.137 0.000 2.365 89 A HA 0.541 4.862 4.320 0.000 0.000 0.318 89 A C -1.605 175.987 177.584 0.014 0.000 1.091 89 A CA -0.662 51.344 52.037 -0.051 0.000 0.763 89 A CB 0.689 19.688 19.000 -0.002 0.000 1.248 89 A HN 0.649 nan 8.150 nan 0.000 0.442 90 F N 2.199 122.086 119.950 -0.105 0.000 2.436 90 F HA 0.616 5.143 4.527 0.000 0.000 0.340 90 F C -0.259 175.421 175.800 -0.200 0.000 1.113 90 F CA -0.706 57.173 58.000 -0.202 0.000 1.022 90 F CB 1.140 39.938 39.000 -0.337 0.000 1.128 90 F HN 0.447 nan 8.300 nan 0.000 0.466 91 I N 7.842 127.974 120.570 -0.731 0.000 2.363 91 I HA 0.004 4.175 4.170 0.000 0.000 0.292 91 I C -0.082 175.707 176.117 -0.545 0.000 1.075 91 I CA 0.161 61.194 61.300 -0.445 0.000 1.333 91 I CB 0.385 38.131 38.000 -0.423 0.000 1.415 91 I HN 0.754 nan 8.210 nan 0.000 0.502 92 Y N 2.933 123.075 120.300 -0.264 0.000 2.420 92 Y HA 0.044 4.594 4.550 0.000 0.000 0.292 92 Y C 0.763 176.584 175.900 -0.131 0.000 1.119 92 Y CA 0.654 58.520 58.100 -0.389 0.000 1.229 92 Y CB 0.259 37.880 38.460 -1.399 0.000 1.026 92 Y HN 0.533 nan 8.280 nan 0.000 0.554 93 D N -1.906 118.661 120.400 0.279 0.000 2.685 93 D HA 0.274 4.914 4.640 0.000 0.000 0.236 93 D C -2.166 174.531 176.300 0.662 0.000 1.233 93 D CA -0.560 53.801 54.000 0.602 0.000 0.760 93 D CB 1.371 42.743 40.800 0.954 0.000 1.410 93 D HN -0.228 nan 8.370 nan 0.000 0.439 94 F N 1.681 121.861 119.950 0.383 0.000 2.652 94 F HA 0.641 5.168 4.527 0.000 0.000 0.320 94 F C -0.993 174.643 175.800 -0.274 0.000 1.115 94 F CA 0.311 58.307 58.000 -0.006 0.000 1.053 94 F CB 1.279 40.309 39.000 0.049 0.000 1.297 94 F HN 0.526 nan 8.300 nan 0.000 0.471 95 G N 4.472 112.202 108.800 -1.782 0.000 2.441 95 G HA2 0.541 4.501 3.960 0.000 0.000 0.294 95 G HA3 0.541 4.501 3.960 0.000 0.000 0.294 95 G C -2.601 171.059 174.900 -2.066 0.000 1.393 95 G CA -0.934 43.084 45.100 -1.804 0.000 0.796 95 G HN 0.727 nan 8.290 nan 0.000 0.494 96 L N 0.168 120.663 121.223 -1.212 0.000 2.362 96 L HA 0.475 4.816 4.340 0.000 0.000 0.271 96 L C -0.567 176.163 176.870 -0.233 0.000 1.002 96 L CA -1.031 53.427 54.840 -0.637 0.000 0.818 96 L CB 1.998 43.907 42.059 -0.251 0.000 1.298 96 L HN 0.599 nan 8.230 nan 0.000 0.420 97 Y N 0.752 121.160 120.300 0.180 0.000 2.578 97 Y HA -0.123 4.427 4.550 0.000 0.000 0.339 97 Y C 1.496 177.523 175.900 0.211 0.000 1.231 97 Y CA 0.284 58.563 58.100 0.298 0.000 1.461 97 Y CB 0.543 39.214 38.460 0.353 0.000 1.323 97 Y HN 0.658 nan 8.280 nan 0.000 0.590 98 E N 2.456 122.827 120.200 0.285 0.000 2.147 98 E HA -0.215 4.135 4.350 0.000 0.000 0.199 98 E C -0.882 175.766 176.600 0.081 0.000 1.005 98 E CA 1.570 58.061 56.400 0.151 0.000 0.810 98 E CB -0.635 29.135 29.700 0.117 0.000 0.736 98 E HN 0.543 nan 8.360 nan 0.000 0.460 99 P HA -0.088 nan 4.420 nan 0.000 0.233 99 P C -0.121 177.015 177.300 -0.273 0.000 1.167 99 P CA 1.016 63.997 63.100 -0.199 0.000 0.770 99 P CB 0.028 31.492 31.700 -0.394 0.000 0.837 100 Y N -1.052 119.340 120.300 0.153 0.000 2.507 100 Y HA 0.247 4.797 4.550 0.001 0.000 0.254 100 Y C 1.161 177.172 175.900 0.185 0.000 1.171 100 Y CA -0.417 57.817 58.100 0.224 0.000 1.238 100 Y CB -0.060 38.544 38.460 0.240 0.000 1.148 100 Y HN -0.213 nan 8.280 nan 0.000 0.525 101 R N -0.235 120.371 120.500 0.177 0.000 2.560 101 R HA 0.454 4.794 4.340 0.000 0.000 0.270 101 R C 1.082 177.388 176.300 0.010 0.000 1.074 101 R CA 0.433 56.577 56.100 0.074 0.000 1.140 101 R CB 0.320 30.643 30.300 0.038 0.000 1.073 101 R HN 0.346 nan 8.270 nan 0.000 0.527 102 G N 0.989 109.768 108.800 -0.036 0.000 2.160 102 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 102 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 102 G C 0.288 175.118 174.900 -0.117 0.000 1.022 102 G CA 0.378 45.440 45.100 -0.062 0.000 0.741 102 G HN 0.623 nan 8.290 nan 0.000 0.508 103 K N -0.978 119.289 120.400 -0.223 0.000 2.517 103 K HA 0.436 4.757 4.320 0.000 0.000 0.210 103 K C 1.609 177.942 176.600 -0.445 0.000 1.166 103 K CA 0.218 56.282 56.287 -0.372 0.000 1.030 103 K CB 1.200 33.352 32.500 -0.580 0.000 0.974 103 K HN 1.266 nan 8.250 nan 0.000 0.585 104 G N 1.237 109.859 108.800 -0.296 0.000 2.141 104 G HA2 -0.319 3.642 3.960 0.000 0.000 0.242 104 G HA3 -0.319 3.642 3.960 0.000 0.000 0.242 104 G C 0.528 175.374 174.900 -0.091 0.000 0.982 104 G CA 0.183 45.183 45.100 -0.167 0.000 0.662 104 G HN 0.391 nan 8.290 nan 0.000 0.527 105 Y N 0.248 120.563 120.300 0.027 0.000 2.333 105 Y HA 0.064 4.615 4.550 0.001 0.000 0.290 105 Y C 3.117 179.048 175.900 0.051 0.000 1.144 105 Y CA 1.176 59.293 58.100 0.028 0.000 1.228 105 Y CB -0.236 38.237 38.460 0.020 0.000 0.985 105 Y HN 0.439 nan 8.280 nan 0.000 0.542 106 A N 0.887 123.816 122.820 0.180 0.000 1.883 106 A HA -0.233 4.088 4.320 0.000 0.000 0.217 106 A C 2.164 179.903 177.584 0.260 0.000 1.186 106 A CA 1.827 54.003 52.037 0.232 0.000 0.624 106 A CB -0.455 18.602 19.000 0.096 0.000 0.822 106 A HN 0.369 nan 8.150 nan 0.000 0.444 107 K N -0.548 119.938 120.400 0.143 0.000 2.097 107 K HA -0.169 4.151 4.320 0.000 0.000 0.206 107 K C 2.265 178.916 176.600 0.084 0.000 1.049 107 K CA 1.573 57.922 56.287 0.103 0.000 0.933 107 K CB -0.235 32.300 32.500 0.059 0.000 0.717 107 K HN 0.654 nan 8.250 nan 0.000 0.442 108 Q N 0.178 120.038 119.800 0.100 0.000 2.119 108 Q HA -0.082 4.259 4.340 0.000 0.000 0.201 108 Q C 2.160 178.194 176.000 0.055 0.000 0.972 108 Q CA 1.242 57.091 55.803 0.077 0.000 0.847 108 Q CB -0.136 28.672 28.738 0.117 0.000 0.903 108 Q HN 0.315 nan 8.270 nan 0.000 0.433 109 A N 0.915 123.797 122.820 0.104 0.000 1.930 109 A HA -0.104 4.217 4.320 0.000 0.000 0.217 109 A C 2.023 179.574 177.584 -0.055 0.000 1.175 109 A CA 0.908 52.986 52.037 0.069 0.000 0.627 109 A CB -0.472 18.677 19.000 0.249 0.000 0.815 109 A HN 0.266 nan 8.150 nan 0.000 0.443 110 L N -1.000 120.186 121.223 -0.060 0.000 2.217 110 L HA -0.091 4.249 4.340 0.000 0.000 0.211 110 L C 2.952 179.775 176.870 -0.079 0.000 1.107 110 L CA 0.724 55.489 54.840 -0.125 0.000 0.783 110 L CB -0.396 41.647 42.059 -0.026 0.000 0.919 110 L HN 0.430 nan 8.230 nan 0.000 0.442 111 A N 0.155 122.946 122.820 -0.048 0.000 1.897 111 A HA -0.066 4.254 4.320 0.000 0.000 0.215 111 A C 2.545 180.078 177.584 -0.085 0.000 1.181 111 A CA 1.405 53.407 52.037 -0.058 0.000 0.620 111 A CB -0.548 18.430 19.000 -0.035 0.000 0.821 111 A HN 0.345 nan 8.150 nan 0.000 0.443 112 A N -0.359 122.406 122.820 -0.091 0.000 1.933 112 A HA -0.026 4.294 4.320 0.000 0.000 0.218 112 A C 2.102 179.576 177.584 -0.183 0.000 1.175 112 A CA 1.701 53.658 52.037 -0.132 0.000 0.628 112 A CB -0.590 18.330 19.000 -0.134 0.000 0.814 112 A HN 0.679 nan 8.150 nan 0.000 0.444 113 L N 0.595 121.713 121.223 -0.176 0.000 2.012 113 L HA -0.187 4.154 4.340 0.000 0.000 0.210 113 L C 1.922 178.710 176.870 -0.137 0.000 1.073 113 L CA 2.883 57.617 54.840 -0.177 0.000 0.748 113 L CB -0.958 41.013 42.059 -0.147 0.000 0.891 113 L HN 0.542 nan 8.230 nan 0.000 0.431 114 D N -1.393 118.936 120.400 -0.119 0.000 2.126 114 D HA -0.284 4.356 4.640 0.000 0.000 0.190 114 D C 2.078 178.315 176.300 -0.105 0.000 1.001 114 D CA 1.981 55.915 54.000 -0.110 0.000 0.841 114 D CB -0.065 40.669 40.800 -0.110 0.000 0.949 114 D HN 0.587 nan 8.370 nan 0.000 0.446 115 Q N -0.113 119.621 119.800 -0.110 0.000 2.030 115 Q HA -0.169 4.172 4.340 0.000 0.000 0.204 115 Q C 2.423 178.354 176.000 -0.115 0.000 0.986 115 Q CA 1.478 57.219 55.803 -0.103 0.000 0.843 115 Q CB -0.309 28.367 28.738 -0.103 0.000 0.904 115 Q HN 0.401 nan 8.270 nan 0.000 0.420 116 A N 1.357 124.080 122.820 -0.163 0.000 1.883 116 A HA -0.180 4.140 4.320 0.000 0.000 0.217 116 A C 2.363 179.880 177.584 -0.111 0.000 1.186 116 A CA 1.791 53.715 52.037 -0.188 0.000 0.624 116 A CB -0.965 17.808 19.000 -0.378 0.000 0.822 116 A HN 0.419 nan 8.150 nan 0.000 0.444 117 A N -0.047 122.719 122.820 -0.090 0.000 1.883 117 A HA -0.215 4.105 4.320 0.000 0.000 0.217 117 A C 2.239 179.795 177.584 -0.047 0.000 1.186 117 A CA 1.633 53.643 52.037 -0.044 0.000 0.624 117 A CB -0.564 18.413 19.000 -0.039 0.000 0.822 117 A HN 0.560 nan 8.150 nan 0.000 0.444 118 R N 0.206 120.670 120.500 -0.059 0.000 2.105 118 R HA -0.127 4.213 4.340 0.000 0.000 0.239 118 R C 2.443 178.718 176.300 -0.041 0.000 1.135 118 R CA 1.711 57.781 56.100 -0.051 0.000 0.967 118 R CB -0.645 29.622 30.300 -0.056 0.000 0.861 118 R HN 0.725 nan 8.270 nan 0.000 0.442 119 S N 0.019 115.692 115.700 -0.046 0.000 2.515 119 S HA -0.024 4.447 4.470 0.000 0.000 0.231 119 S C 1.759 176.346 174.600 -0.022 0.000 0.987 119 S CA 0.673 58.852 58.200 -0.035 0.000 0.936 119 S CB 0.008 63.182 63.200 -0.043 0.000 0.766 119 S HN 0.236 nan 8.310 nan 0.000 0.528 120 M N 0.391 119.977 119.600 -0.023 0.000 2.382 120 M HA 0.319 4.799 4.480 0.000 0.000 0.247 120 M C 1.556 177.848 176.300 -0.013 0.000 1.104 120 M CA 0.550 55.842 55.300 -0.013 0.000 1.030 120 M CB 0.440 33.028 32.600 -0.020 0.000 1.424 120 M HN 0.537 nan 8.290 nan 0.000 0.486 121 G N 2.388 111.177 108.800 -0.019 0.000 2.159 121 G HA2 -0.251 3.709 3.960 0.000 0.000 0.256 121 G HA3 -0.251 3.709 3.960 0.000 0.000 0.256 121 G C 0.145 175.032 174.900 -0.021 0.000 0.977 121 G CA 0.244 45.333 45.100 -0.017 0.000 0.652 121 G HN 0.575 nan 8.290 nan 0.000 0.531 122 I N -1.619 118.934 120.570 -0.028 0.000 2.634 122 I HA 0.632 4.802 4.170 0.000 0.000 0.284 122 I C 1.056 177.149 176.117 -0.041 0.000 1.124 122 I CA -0.277 61.001 61.300 -0.036 0.000 1.417 122 I CB 0.594 38.570 38.000 -0.039 0.000 1.396 122 I HN 0.038 nan 8.210 nan 0.000 0.571 123 R N 3.918 124.393 120.500 -0.042 0.000 2.437 123 R HA 0.311 4.652 4.340 0.000 0.000 0.257 123 R C -0.141 176.127 176.300 -0.053 0.000 0.927 123 R CA -0.189 55.886 56.100 -0.042 0.000 1.078 123 R CB 0.252 30.538 30.300 -0.024 0.000 1.161 123 R HN 0.696 nan 8.270 nan 0.000 0.529 124 K N 1.021 121.383 120.400 -0.063 0.000 2.561 124 K HA 0.316 4.636 4.320 0.000 0.000 0.254 124 K C -1.750 174.812 176.600 -0.063 0.000 0.942 124 K CA -0.469 55.778 56.287 -0.066 0.000 0.818 124 K CB 1.573 34.042 32.500 -0.051 0.000 1.306 124 K HN -0.093 nan 8.250 nan 0.000 0.435 125 L N 2.582 123.776 121.223 -0.048 0.000 2.329 125 L HA 0.552 4.892 4.340 0.000 0.000 0.279 125 L C -0.544 176.367 176.870 0.069 0.000 1.014 125 L CA -0.628 54.215 54.840 0.005 0.000 0.814 125 L CB 2.163 44.252 42.059 0.050 0.000 1.257 125 L HN 0.654 nan 8.230 nan 0.000 0.424 126 S N 2.922 118.589 115.700 -0.055 0.000 2.632 126 S HA 0.929 5.400 4.470 0.000 0.000 0.289 126 S C -1.104 173.074 174.600 -0.704 0.000 1.115 126 S CA -0.659 57.451 58.200 -0.151 0.000 0.889 126 S CB 2.496 65.727 63.200 0.053 0.000 1.116 126 S HN 0.433 nan 8.310 nan 0.000 0.486 127 L N -0.818 119.938 121.223 -0.778 0.000 2.710 127 L HA 0.606 4.946 4.340 0.000 0.000 0.260 127 L C -1.005 175.564 176.870 -0.503 0.000 0.993 127 L CA -0.795 53.343 54.840 -1.171 0.000 0.877 127 L CB 1.364 42.805 42.059 -1.030 0.000 1.461 127 L HN 0.796 nan 8.230 nan 0.000 0.413 128 H N 0.823 119.671 119.070 -0.369 0.000 2.472 128 H HA 0.828 5.384 4.556 0.000 0.000 0.338 128 H C -1.646 173.545 175.328 -0.228 0.000 1.133 128 H CA -0.661 55.298 56.048 -0.148 0.000 1.216 128 H CB 2.322 32.083 29.762 -0.002 0.000 1.497 128 H HN 0.707 nan 8.280 nan 0.000 0.500 129 V N 7.336 126.723 119.914 -0.878 0.000 2.524 129 V HA 0.256 4.376 4.120 0.000 0.000 0.297 129 V C -1.013 174.694 176.094 -0.645 0.000 1.035 129 V CA -0.639 61.360 62.300 -0.501 0.000 0.867 129 V CB 0.724 32.480 31.823 -0.112 0.000 1.004 129 V HN 0.676 nan 8.190 nan 0.000 0.426 130 F N 4.840 124.589 119.950 -0.334 0.000 2.629 130 F HA 0.231 4.758 4.527 0.000 0.000 0.369 130 F C 1.728 177.308 175.800 -0.366 0.000 1.125 130 F CA 1.037 58.845 58.000 -0.321 0.000 1.330 130 F CB 0.957 39.715 39.000 -0.403 0.000 1.071 130 F HN 0.719 nan 8.300 nan 0.000 0.595 131 A N 3.028 125.821 122.820 -0.045 0.000 1.933 131 A HA -0.209 4.111 4.320 0.000 0.000 0.218 131 A C 2.078 179.652 177.584 -0.017 0.000 1.175 131 A CA 1.714 53.736 52.037 -0.024 0.000 0.628 131 A CB -1.131 17.896 19.000 0.046 0.000 0.814 131 A HN 0.914 nan 8.150 nan 0.000 0.444 132 H N -1.235 117.889 119.070 0.090 0.000 2.545 132 H HA 0.048 4.604 4.556 0.000 0.000 0.282 132 H C -0.342 175.021 175.328 0.058 0.000 1.020 132 H CA 0.868 56.947 56.048 0.052 0.000 1.243 132 H CB -0.455 29.320 29.762 0.021 0.000 1.377 132 H HN 0.277 nan 8.280 nan 0.000 0.581 133 N N 2.642 121.232 118.700 -0.184 0.000 3.245 133 N HA 0.003 4.744 4.740 0.000 0.000 0.296 133 N C 1.056 176.559 175.510 -0.010 0.000 1.254 133 N CA 0.001 53.027 53.050 -0.039 0.000 1.190 133 N CB 0.771 39.243 38.487 -0.025 0.000 1.460 133 N HN 0.488 nan 8.380 nan 0.000 0.538 134 Q N -0.235 119.573 119.800 0.013 0.000 2.124 134 Q HA -0.094 4.247 4.340 0.000 0.000 0.202 134 Q C 1.106 177.095 176.000 -0.018 0.000 0.977 134 Q CA 1.335 57.141 55.803 0.004 0.000 0.850 134 Q CB -0.052 28.698 28.738 0.019 0.000 0.901 134 Q HN 0.444 nan 8.270 nan 0.000 0.429 135 T N 1.258 115.800 114.554 -0.019 0.000 2.720 135 T HA -0.147 4.203 4.350 0.000 0.000 0.268 135 T C 1.905 176.536 174.700 -0.115 0.000 1.037 135 T CA 1.422 63.493 62.100 -0.047 0.000 1.144 135 T CB -0.212 68.639 68.868 -0.027 0.000 0.864 135 T HN 0.416 nan 8.240 nan 0.000 0.444 136 A N 1.617 124.358 122.820 -0.131 0.000 1.930 136 A HA -0.083 4.238 4.320 0.000 0.000 0.217 136 A C 2.368 179.727 177.584 -0.375 0.000 1.175 136 A CA 1.296 53.143 52.037 -0.316 0.000 0.627 136 A CB -0.453 18.455 19.000 -0.153 0.000 0.815 136 A HN 0.412 nan 8.150 nan 0.000 0.443 137 R N -0.044 120.394 120.500 -0.102 0.000 2.083 137 R HA -0.126 4.215 4.340 0.000 0.000 0.237 137 R C 2.205 178.502 176.300 -0.005 0.000 1.137 137 R CA 1.736 57.840 56.100 0.008 0.000 0.951 137 R CB -0.315 29.996 30.300 0.019 0.000 0.851 137 R HN 0.486 nan 8.270 nan 0.000 0.434 138 K N 0.578 120.955 120.400 -0.039 0.000 2.057 138 K HA -0.165 4.155 4.320 0.000 0.000 0.207 138 K C 2.151 178.735 176.600 -0.025 0.000 1.049 138 K CA 1.144 57.421 56.287 -0.018 0.000 0.931 138 K CB -0.305 32.183 32.500 -0.020 0.000 0.714 138 K HN 0.082 nan 8.250 nan 0.000 0.440 139 L N 0.372 121.525 121.223 -0.117 0.000 2.083 139 L HA -0.190 4.151 4.340 0.000 0.000 0.209 139 L C 1.987 178.870 176.870 0.021 0.000 1.083 139 L CA 1.578 56.352 54.840 -0.110 0.000 0.752 139 L CB -0.428 41.489 42.059 -0.236 0.000 0.899 139 L HN 0.172 nan 8.230 nan 0.000 0.433 140 Y N -0.190 120.157 120.300 0.077 0.000 2.263 140 Y HA -0.177 4.373 4.550 0.000 0.000 0.292 140 Y C 2.508 178.543 175.900 0.224 0.000 1.130 140 Y CA 0.984 59.169 58.100 0.143 0.000 1.179 140 Y CB -0.125 38.277 38.460 -0.097 0.000 0.998 140 Y HN 0.300 nan 8.280 nan 0.000 0.532 141 E N 0.404 120.757 120.200 0.254 0.000 2.051 141 E HA -0.257 4.093 4.350 0.000 0.000 0.192 141 E C 1.988 178.662 176.600 0.123 0.000 0.991 141 E CA 1.358 57.856 56.400 0.163 0.000 0.799 141 E CB -0.236 29.520 29.700 0.093 0.000 0.748 141 E HN 0.581 nan 8.360 nan 0.000 0.449 142 Q N -0.284 119.575 119.800 0.099 0.000 2.364 142 Q HA -0.097 4.243 4.340 0.000 0.000 0.209 142 Q C 1.681 177.723 176.000 0.070 0.000 0.977 142 Q CA 1.227 57.068 55.803 0.063 0.000 0.885 142 Q CB 0.042 28.804 28.738 0.039 0.000 0.941 142 Q HN 0.090 nan 8.270 nan 0.000 0.464 143 T N -1.796 112.838 114.554 0.134 0.000 3.176 143 T HA 0.333 4.683 4.350 0.000 0.000 0.263 143 T C 0.880 175.559 174.700 -0.036 0.000 1.021 143 T CA 0.629 62.786 62.100 0.096 0.000 0.905 143 T CB 0.032 69.018 68.868 0.197 0.000 1.057 143 T HN 0.503 nan 8.240 nan 0.000 0.558 144 G N 0.860 109.645 108.800 -0.026 0.000 2.176 144 G HA2 -0.175 3.785 3.960 0.000 0.000 0.232 144 G HA3 -0.175 3.785 3.960 0.000 0.000 0.232 144 G C -0.060 174.723 174.900 -0.194 0.000 0.986 144 G CA -0.378 44.637 45.100 -0.142 0.000 0.643 144 G HN 0.519 nan 8.290 nan 0.000 0.522 145 F N 1.594 121.540 119.950 -0.006 0.000 2.429 145 F HA 0.569 5.097 4.527 0.000 0.000 0.348 145 F C 1.080 176.868 175.800 -0.018 0.000 1.109 145 F CA 0.216 58.195 58.000 -0.035 0.000 1.232 145 F CB 0.853 39.818 39.000 -0.057 0.000 1.157 145 F HN 0.074 nan 8.300 nan 0.000 0.564 146 Q N 1.924 121.816 119.800 0.154 0.000 2.342 146 Q HA 0.282 4.622 4.340 0.000 0.000 0.267 146 Q C -0.945 175.097 176.000 0.069 0.000 1.038 146 Q CA -1.042 54.812 55.803 0.085 0.000 0.832 146 Q CB 2.237 30.998 28.738 0.039 0.000 1.323 146 Q HN 0.561 nan 8.270 nan 0.000 0.448 147 E N 0.850 121.077 120.200 0.045 0.000 2.376 147 E HA -0.010 4.340 4.350 0.000 0.000 0.266 147 E C 0.404 177.015 176.600 0.019 0.000 1.009 147 E CA 0.405 56.818 56.400 0.022 0.000 0.902 147 E CB 0.838 30.547 29.700 0.014 0.000 0.972 147 E HN 0.734 nan 8.360 nan 0.000 0.439 148 T N -0.798 113.764 114.554 0.014 0.000 3.085 148 T HA 0.047 4.398 4.350 0.000 0.000 0.241 148 T C 0.104 174.813 174.700 0.015 0.000 0.988 148 T CA -0.031 62.080 62.100 0.018 0.000 1.117 148 T CB 0.179 69.063 68.868 0.026 0.000 0.978 148 T HN 0.311 nan 8.240 nan 0.000 0.454 149 D N 0.186 120.594 120.400 0.012 0.000 2.527 149 D HA 0.684 5.324 4.640 0.000 0.000 0.233 149 D C -1.545 174.758 176.300 0.005 0.000 1.063 149 D CA -0.582 53.425 54.000 0.013 0.000 0.880 149 D CB 2.811 43.624 40.800 0.021 0.000 1.457 149 D HN 0.132 nan 8.370 nan 0.000 0.475 150 V N 1.480 121.399 119.914 0.009 0.000 2.569 150 V HA 0.359 4.479 4.120 0.000 0.000 0.301 150 V C -0.616 175.487 176.094 0.016 0.000 1.044 150 V CA -0.816 61.488 62.300 0.006 0.000 0.874 150 V CB 1.923 33.750 31.823 0.006 0.000 1.002 150 V HN 0.366 nan 8.190 nan 0.000 0.424 151 V N 6.357 126.284 119.914 0.022 0.000 2.427 151 V HA 0.557 4.678 4.120 0.000 0.000 0.286 151 V C 0.080 176.195 176.094 0.035 0.000 1.034 151 V CA -0.193 62.126 62.300 0.032 0.000 0.893 151 V CB 1.519 33.367 31.823 0.042 0.000 0.982 151 V HN 0.840 nan 8.190 nan 0.000 0.452 152 M N 3.123 122.743 119.600 0.033 0.000 2.662 152 M HA 0.664 5.145 4.480 0.000 0.000 0.310 152 M C -0.383 175.938 176.300 0.035 0.000 1.204 152 M CA -0.380 54.940 55.300 0.034 0.000 0.891 152 M CB 2.369 34.985 32.600 0.027 0.000 1.732 152 M HN 0.583 nan 8.290 nan 0.000 0.467 153 S N 0.545 116.267 115.700 0.036 0.000 2.596 153 S HA 0.689 5.159 4.470 0.000 0.000 0.270 153 S C -1.868 172.749 174.600 0.029 0.000 1.155 153 S CA -0.820 57.401 58.200 0.034 0.000 0.827 153 S CB 2.158 65.382 63.200 0.040 0.000 1.130 153 S HN 0.653 nan 8.310 nan 0.000 0.467 154 K N 2.064 122.480 120.400 0.025 0.000 2.565 154 K HA 0.365 4.685 4.320 0.000 0.000 0.251 154 K C -1.632 174.979 176.600 0.019 0.000 0.956 154 K CA -0.581 55.718 56.287 0.021 0.000 0.809 154 K CB 1.163 33.674 32.500 0.018 0.000 1.267 154 K HN 0.514 nan 8.250 nan 0.000 0.438 155 K N 4.226 124.636 120.400 0.017 0.000 2.234 155 K HA 0.327 4.648 4.320 0.000 0.000 0.282 155 K C 0.001 176.608 176.600 0.012 0.000 1.039 155 K CA -0.471 55.825 56.287 0.015 0.000 0.928 155 K CB 0.915 33.423 32.500 0.013 0.000 1.039 155 K HN 0.432 nan 8.250 nan 0.000 0.470 156 L N 0.000 121.230 121.223 0.012 0.000 2.949 156 L HA 0.000 4.340 4.340 0.000 0.000 0.249 156 L CA 0.000 54.846 54.840 0.010 0.000 0.813 156 L CB 0.000 42.065 42.059 0.010 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502