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 1tue_1_G DATA FIRST_RESID 4 DATA SEQUENCE PKETLSERLS ALQDKIIDHY ENDSKDIDSQ IQYWQLIRWE NAIFFAAREH DATA SEQUENCE GIQTLNHQVV PAYNISKSKA HKAIELQMAL QGLAQSAYKT EDWTLQDTCE DATA SEQUENCE ELWNTEPTHC FKKGGQTVQV YFDGNKDNCM TYVAWDSVYY MTDAGTWDKT DATA SEQUENCE ATCVSHRGLY YVKEGYNTFY IEFKSECEKY GNTGTWEVHF GNNVID 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.226 177.300 -0.123 0.000 1.155 4 P CA 0.000 63.033 63.100 -0.112 0.000 0.800 4 P CB 0.000 31.627 31.700 -0.121 0.000 0.726 5 K N 1.261 121.612 120.400 -0.082 0.000 2.057 5 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 5 K C 1.602 178.161 176.600 -0.068 0.000 1.049 5 K CA 1.903 58.149 56.287 -0.069 0.000 0.931 5 K CB 0.019 32.497 32.500 -0.038 0.000 0.714 5 K HN 0.292 nan 8.250 nan 0.000 0.440 6 E N -0.132 120.034 120.200 -0.057 0.000 2.110 6 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 6 E C 1.928 178.491 176.600 -0.062 0.000 0.988 6 E CA 1.700 58.067 56.400 -0.055 0.000 0.804 6 E CB -0.002 29.673 29.700 -0.041 0.000 0.745 6 E HN 0.407 nan 8.360 nan 0.000 0.458 7 T N 1.518 116.034 114.554 -0.062 0.000 2.770 7 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 7 T C 2.010 176.663 174.700 -0.079 0.000 1.039 7 T CA 0.659 62.723 62.100 -0.061 0.000 1.142 7 T CB -0.226 68.613 68.868 -0.048 0.000 0.868 7 T HN 0.057 nan 8.240 nan 0.000 0.435 8 L N 1.056 122.224 121.223 -0.092 0.000 2.013 8 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 8 L C 2.861 179.652 176.870 -0.133 0.000 1.073 8 L CA 1.241 56.016 54.840 -0.109 0.000 0.753 8 L CB -0.695 41.297 42.059 -0.111 0.000 0.890 8 L HN 0.245 nan 8.230 nan 0.000 0.432 9 S N -0.846 114.786 115.700 -0.114 0.000 2.368 9 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 9 S C 1.854 176.381 174.600 -0.121 0.000 1.030 9 S CA 1.539 59.670 58.200 -0.116 0.000 0.999 9 S CB -0.252 62.891 63.200 -0.095 0.000 0.844 9 S HN 0.477 nan 8.310 nan 0.000 0.459 10 E N 1.760 121.896 120.200 -0.108 0.000 2.031 10 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 10 E C 2.238 178.752 176.600 -0.143 0.000 0.994 10 E CA 1.041 57.377 56.400 -0.106 0.000 0.800 10 E CB -0.078 29.573 29.700 -0.083 0.000 0.752 10 E HN 0.510 nan 8.360 nan 0.000 0.447 11 R N 0.318 120.719 120.500 -0.166 0.000 2.115 11 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 11 R C 2.549 178.660 176.300 -0.315 0.000 1.100 11 R CA 0.872 56.822 56.100 -0.250 0.000 0.980 11 R CB -0.762 29.392 30.300 -0.244 0.000 0.875 11 R HN 0.215 nan 8.270 nan 0.000 0.445 12 L N 1.622 122.683 121.223 -0.271 0.000 2.046 12 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 12 L C 2.624 179.360 176.870 -0.224 0.000 1.077 12 L CA 1.967 56.628 54.840 -0.297 0.000 0.747 12 L CB -0.586 41.278 42.059 -0.324 0.000 0.896 12 L HN 0.213 nan 8.230 nan 0.000 0.432 13 S N -0.782 114.817 115.700 -0.170 0.000 2.356 13 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 13 S C 2.175 176.696 174.600 -0.133 0.000 1.032 13 S CA 1.368 59.497 58.200 -0.119 0.000 1.005 13 S CB -0.537 62.608 63.200 -0.092 0.000 0.867 13 S HN 0.638 nan 8.310 nan 0.000 0.449 14 A N 1.256 123.976 122.820 -0.168 0.000 1.902 14 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 14 A C 2.164 179.619 177.584 -0.216 0.000 1.181 14 A CA 1.582 53.512 52.037 -0.179 0.000 0.623 14 A CB -0.891 17.986 19.000 -0.204 0.000 0.818 14 A HN 0.527 nan 8.150 nan 0.000 0.443 15 L N -0.108 120.938 121.223 -0.295 0.000 2.017 15 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 15 L C 2.610 179.353 176.870 -0.213 0.000 1.073 15 L CA 2.113 56.758 54.840 -0.325 0.000 0.745 15 L CB -0.989 40.812 42.059 -0.429 0.000 0.894 15 L HN 0.495 nan 8.230 nan 0.000 0.432 16 Q N -1.338 118.362 119.800 -0.166 0.000 2.224 16 Q HA -0.196 4.144 4.340 -0.000 0.000 0.203 16 Q C 1.784 177.742 176.000 -0.071 0.000 0.970 16 Q CA 1.149 56.895 55.803 -0.096 0.000 0.865 16 Q CB -0.095 28.615 28.738 -0.047 0.000 0.922 16 Q HN 0.573 nan 8.270 nan 0.000 0.445 17 D N 0.842 121.193 120.400 -0.080 0.000 2.117 17 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 17 D C 1.691 177.955 176.300 -0.061 0.000 0.982 17 D CA 1.044 55.009 54.000 -0.058 0.000 0.828 17 D CB 0.294 41.056 40.800 -0.064 0.000 0.967 17 D HN 0.050 nan 8.370 nan 0.000 0.464 18 K N 0.409 120.760 120.400 -0.082 0.000 2.057 18 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 18 K C 2.277 178.863 176.600 -0.023 0.000 1.050 18 K CA 0.511 56.772 56.287 -0.042 0.000 0.935 18 K CB -0.042 32.421 32.500 -0.062 0.000 0.715 18 K HN 0.096 nan 8.250 nan 0.000 0.439 19 I N 0.840 121.328 120.570 -0.138 0.000 2.163 19 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 19 I C 2.003 177.880 176.117 -0.401 0.000 1.085 19 I CA 1.322 62.460 61.300 -0.269 0.000 1.347 19 I CB -0.231 37.608 38.000 -0.268 0.000 1.044 19 I HN 0.197 nan 8.210 nan 0.000 0.408 20 I N 0.204 120.656 120.570 -0.196 0.000 2.315 20 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 20 I C 2.024 178.125 176.117 -0.027 0.000 1.117 20 I CA 1.157 62.421 61.300 -0.059 0.000 1.404 20 I CB -0.793 37.253 38.000 0.076 0.000 1.071 20 I HN 0.273 nan 8.210 nan 0.000 0.419 21 D N 0.425 120.805 120.400 -0.034 0.000 2.149 21 D HA -0.231 4.409 4.640 -0.000 0.000 0.194 21 D C 2.074 178.340 176.300 -0.057 0.000 1.001 21 D CA 1.434 55.415 54.000 -0.033 0.000 0.849 21 D CB -0.506 40.270 40.800 -0.040 0.000 0.939 21 D HN 0.458 nan 8.370 nan 0.000 0.449 22 H N -0.605 118.362 119.070 -0.171 0.000 2.319 22 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 22 H C 2.131 177.390 175.328 -0.115 0.000 1.092 22 H CA 1.302 57.247 56.048 -0.172 0.000 1.302 22 H CB -0.114 29.529 29.762 -0.198 0.000 1.373 22 H HN 0.282 nan 8.280 nan 0.000 0.497 23 Y N 1.308 121.646 120.300 0.062 0.000 2.224 23 Y HA -0.151 4.399 4.550 -0.000 0.000 0.289 23 Y C 2.506 178.395 175.900 -0.018 0.000 1.146 23 Y CA 0.672 58.766 58.100 -0.010 0.000 1.182 23 Y CB -0.607 37.854 38.460 0.000 0.000 0.983 23 Y HN 0.299 nan 8.280 nan 0.000 0.524 24 E N -0.182 120.094 120.200 0.126 0.000 2.047 24 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 24 E C 1.857 178.464 176.600 0.012 0.000 0.987 24 E CA 1.058 57.491 56.400 0.055 0.000 0.799 24 E CB -0.169 29.548 29.700 0.030 0.000 0.752 24 E HN 0.452 nan 8.360 nan 0.000 0.449 25 N N 1.056 119.740 118.700 -0.026 0.000 2.166 25 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 25 N C 0.119 175.605 175.510 -0.040 0.000 1.019 25 N CA 1.068 54.083 53.050 -0.058 0.000 0.856 25 N CB -0.329 38.080 38.487 -0.130 0.000 0.993 25 N HN 0.056 nan 8.380 nan 0.000 0.426 26 D N -0.107 120.281 120.400 -0.021 0.000 2.697 26 D HA -0.164 4.476 4.640 -0.000 0.000 0.238 26 D C -0.527 175.759 176.300 -0.023 0.000 1.152 26 D CA 0.343 54.338 54.000 -0.009 0.000 0.666 26 D CB -1.113 39.687 40.800 0.001 0.000 1.037 26 D HN 0.119 nan 8.370 nan 0.000 0.423 27 S N -0.072 115.605 115.700 -0.038 0.000 2.579 27 S HA 0.194 4.664 4.470 -0.000 0.000 0.275 27 S C 1.206 175.802 174.600 -0.007 0.000 1.345 27 S CA 0.172 58.353 58.200 -0.033 0.000 1.031 27 S CB 0.768 63.937 63.200 -0.051 0.000 0.892 27 S HN 0.323 nan 8.310 nan 0.000 0.529 28 K N 1.148 121.547 120.400 -0.002 0.000 2.387 28 K HA 0.193 4.513 4.320 -0.000 0.000 0.203 28 K C -0.625 176.003 176.600 0.046 0.000 1.030 28 K CA -0.209 56.084 56.287 0.008 0.000 1.099 28 K CB 0.385 32.873 32.500 -0.020 0.000 0.863 28 K HN 0.479 nan 8.250 nan 0.000 0.529 29 D N 1.477 121.903 120.400 0.042 0.000 2.295 29 D HA 0.055 4.694 4.640 -0.000 0.000 0.248 29 D C 0.871 177.211 176.300 0.065 0.000 1.154 29 D CA -0.214 53.818 54.000 0.052 0.000 0.857 29 D CB 0.952 41.764 40.800 0.021 0.000 1.117 29 D HN 0.034 nan 8.370 nan 0.000 0.468 30 I N 3.257 123.871 120.570 0.073 0.000 2.335 30 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 30 I C 0.951 177.040 176.117 -0.046 0.000 1.129 30 I CA 1.266 62.546 61.300 -0.034 0.000 1.402 30 I CB 0.312 38.185 38.000 -0.210 0.000 1.069 30 I HN 0.364 nan 8.210 nan 0.000 0.424 31 D N 0.235 120.626 120.400 -0.015 0.000 2.178 31 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 31 D C 2.379 178.709 176.300 0.050 0.000 0.980 31 D CA 1.168 55.169 54.000 0.002 0.000 0.842 31 D CB -0.019 40.783 40.800 0.003 0.000 0.948 31 D HN 0.313 nan 8.370 nan 0.000 0.472 32 S N 0.611 116.350 115.700 0.065 0.000 2.382 32 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 32 S C 1.864 176.592 174.600 0.214 0.000 1.027 32 S CA 0.822 59.104 58.200 0.137 0.000 0.991 32 S CB 0.007 63.243 63.200 0.061 0.000 0.823 32 S HN 0.258 nan 8.310 nan 0.000 0.469 33 Q N 0.829 120.705 119.800 0.127 0.000 2.123 33 Q HA 0.142 4.482 4.340 -0.000 0.000 0.199 33 Q C 2.154 178.284 176.000 0.217 0.000 0.966 33 Q CA 0.788 56.679 55.803 0.148 0.000 0.845 33 Q CB -0.609 28.194 28.738 0.109 0.000 0.907 33 Q HN 0.531 nan 8.270 nan 0.000 0.439 34 I N 0.973 121.619 120.570 0.126 0.000 2.163 34 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 34 I C 2.733 178.917 176.117 0.112 0.000 1.085 34 I CA 1.406 62.771 61.300 0.109 0.000 1.347 34 I CB -0.272 37.740 38.000 0.020 0.000 1.044 34 I HN 0.275 nan 8.210 nan 0.000 0.408 35 Q N 0.097 119.956 119.800 0.099 0.000 2.084 35 Q HA -0.274 4.066 4.340 -0.000 0.000 0.202 35 Q C 2.336 178.292 176.000 -0.073 0.000 0.978 35 Q CA 1.828 57.673 55.803 0.072 0.000 0.844 35 Q CB -0.245 28.583 28.738 0.150 0.000 0.898 35 Q HN 0.549 nan 8.270 nan 0.000 0.426 36 Y N -0.333 119.770 120.300 -0.328 0.000 2.081 36 Y HA -0.284 4.266 4.550 -0.000 0.000 0.280 36 Y C 1.478 177.080 175.900 -0.496 0.000 1.163 36 Y CA 2.266 59.930 58.100 -0.725 0.000 1.135 36 Y CB -0.729 37.276 38.460 -0.759 0.000 0.970 36 Y HN 0.194 nan 8.280 nan 0.000 0.498 37 W N 0.664 121.870 121.300 -0.156 0.000 2.425 37 W HA -0.129 4.531 4.660 -0.000 0.000 0.277 37 W C 2.495 178.902 176.519 -0.187 0.000 1.231 37 W CA 1.238 58.460 57.345 -0.205 0.000 1.248 37 W CB -0.319 29.097 29.460 -0.074 0.000 1.117 37 W HN 0.146 nan 8.180 nan 0.000 0.568 38 Q N 0.290 120.120 119.800 0.051 0.000 2.084 38 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 38 Q C 2.159 178.187 176.000 0.047 0.000 0.978 38 Q CA 1.533 57.358 55.803 0.038 0.000 0.844 38 Q CB -0.562 28.201 28.738 0.042 0.000 0.898 38 Q HN 0.390 nan 8.270 nan 0.000 0.426 39 L N 0.197 121.373 121.223 -0.078 0.000 2.046 39 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 39 L C 2.243 179.042 176.870 -0.120 0.000 1.077 39 L CA 0.615 55.397 54.840 -0.097 0.000 0.747 39 L CB -0.502 41.372 42.059 -0.308 0.000 0.896 39 L HN 0.289 nan 8.230 nan 0.000 0.432 40 I N 0.032 120.435 120.570 -0.279 0.000 2.208 40 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 40 I C 2.705 178.858 176.117 0.059 0.000 1.097 40 I CA 1.554 62.763 61.300 -0.151 0.000 1.363 40 I CB -1.123 36.760 38.000 -0.196 0.000 1.051 40 I HN 0.302 nan 8.210 nan 0.000 0.413 41 R N -0.628 119.926 120.500 0.090 0.000 2.083 41 R HA -0.240 4.100 4.340 -0.000 0.000 0.237 41 R C 2.288 178.681 176.300 0.154 0.000 1.137 41 R CA 1.734 57.896 56.100 0.103 0.000 0.951 41 R CB -0.415 29.914 30.300 0.049 0.000 0.851 41 R HN 0.407 nan 8.270 nan 0.000 0.434 42 W N 2.083 123.355 121.300 -0.047 0.000 2.379 42 W HA -0.142 4.518 4.660 0.000 0.000 0.307 42 W C 1.913 178.396 176.519 -0.060 0.000 1.200 42 W CA 1.199 58.511 57.345 -0.054 0.000 1.297 42 W CB -0.634 28.779 29.460 -0.079 0.000 1.140 42 W HN 0.164 nan 8.180 nan 0.000 0.507 43 E N 0.034 120.328 120.200 0.157 0.000 2.049 43 E HA -0.268 4.082 4.350 -0.000 0.000 0.198 43 E C 1.891 178.560 176.600 0.114 0.000 1.007 43 E CA 1.818 58.221 56.400 0.006 0.000 0.809 43 E CB -0.504 29.203 29.700 0.013 0.000 0.749 43 E HN 0.183 nan 8.360 nan 0.000 0.450 44 N N 0.056 118.901 118.700 0.242 0.000 2.309 44 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 44 N C 1.701 177.402 175.510 0.319 0.000 1.018 44 N CA 0.969 54.224 53.050 0.341 0.000 0.876 44 N CB -0.129 38.524 38.487 0.277 0.000 0.972 44 N HN 0.228 nan 8.380 nan 0.000 0.434 45 A N 1.468 124.429 122.820 0.234 0.000 1.933 45 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 45 A C 2.271 180.007 177.584 0.253 0.000 1.175 45 A CA 0.788 52.955 52.037 0.216 0.000 0.628 45 A CB -0.503 18.578 19.000 0.134 0.000 0.814 45 A HN 0.156 nan 8.150 nan 0.000 0.444 46 I N -1.811 118.863 120.570 0.175 0.000 2.252 46 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 46 I C 2.158 178.306 176.117 0.051 0.000 1.102 46 I CA 1.151 62.476 61.300 0.041 0.000 1.385 46 I CB -0.328 37.583 38.000 -0.149 0.000 1.064 46 I HN 0.271 nan 8.210 nan 0.000 0.414 47 F N 0.130 120.170 119.950 0.151 0.000 2.171 47 F HA -0.222 4.305 4.527 -0.000 0.000 0.300 47 F C 2.270 178.174 175.800 0.173 0.000 1.090 47 F CA 1.359 59.435 58.000 0.127 0.000 1.293 47 F CB -0.978 38.090 39.000 0.113 0.000 1.013 47 F HN -0.015 nan 8.300 nan 0.000 0.486 48 F N 0.464 120.605 119.950 0.318 0.000 2.102 48 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 48 F C 2.383 178.367 175.800 0.307 0.000 1.105 48 F CA 1.426 59.615 58.000 0.315 0.000 1.239 48 F CB -0.586 38.574 39.000 0.268 0.000 0.991 48 F HN -0.081 nan 8.300 nan 0.000 0.474 49 A N 0.390 123.483 122.820 0.455 0.000 1.883 49 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 49 A C 2.396 180.149 177.584 0.281 0.000 1.186 49 A CA 1.937 54.189 52.037 0.358 0.000 0.624 49 A CB -1.614 17.534 19.000 0.246 0.000 0.822 49 A HN 0.507 nan 8.150 nan 0.000 0.444 50 A N -0.280 122.644 122.820 0.173 0.000 1.883 50 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 50 A C 2.193 179.839 177.584 0.103 0.000 1.186 50 A CA 2.345 54.454 52.037 0.119 0.000 0.624 50 A CB -0.482 18.592 19.000 0.123 0.000 0.822 50 A HN 0.452 nan 8.150 nan 0.000 0.444 51 R N 0.377 120.890 120.500 0.021 0.000 2.096 51 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 51 R C 1.849 178.080 176.300 -0.115 0.000 1.127 51 R CA 2.032 58.019 56.100 -0.189 0.000 0.968 51 R CB -0.663 29.312 30.300 -0.542 0.000 0.861 51 R HN 0.711 nan 8.270 nan 0.000 0.440 52 E N -0.977 119.263 120.200 0.068 0.000 2.150 52 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 52 E C 1.068 177.673 176.600 0.009 0.000 0.985 52 E CA 0.913 57.383 56.400 0.116 0.000 0.814 52 E CB -0.081 29.704 29.700 0.141 0.000 0.752 52 E HN 0.609 nan 8.360 nan 0.000 0.466 53 H N -0.852 118.237 119.070 0.031 0.000 2.524 53 H HA 0.129 4.685 4.556 -0.000 0.000 0.280 53 H C 1.015 176.345 175.328 0.003 0.000 1.018 53 H CA 0.448 56.510 56.048 0.024 0.000 1.165 53 H CB 0.803 30.583 29.762 0.030 0.000 1.411 53 H HN 0.286 nan 8.280 nan 0.000 0.569 54 G N 1.843 110.679 108.800 0.060 0.000 2.179 54 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 54 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 54 G C 0.190 175.098 174.900 0.013 0.000 1.010 54 G CA 0.095 45.201 45.100 0.009 0.000 0.736 54 G HN 0.351 nan 8.290 nan 0.000 0.513 55 I N 0.397 120.986 120.570 0.033 0.000 2.371 55 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 55 I C 1.529 177.652 176.117 0.010 0.000 1.028 55 I CA -0.619 60.698 61.300 0.028 0.000 1.345 55 I CB 1.311 39.337 38.000 0.042 0.000 1.407 55 I HN 0.020 nan 8.210 nan 0.000 0.501 56 Q N 3.478 123.281 119.800 0.005 0.000 2.204 56 Q HA 0.063 4.403 4.340 -0.000 0.000 0.198 56 Q C 0.407 176.418 176.000 0.018 0.000 0.946 56 Q CA 0.884 56.685 55.803 -0.004 0.000 0.859 56 Q CB 0.386 29.120 28.738 -0.007 0.000 0.946 56 Q HN 0.822 nan 8.270 nan 0.000 0.474 57 T N -1.677 112.895 114.554 0.031 0.000 2.912 57 T HA 0.709 5.059 4.350 -0.000 0.000 0.299 57 T C -0.530 174.196 174.700 0.043 0.000 1.052 57 T CA -0.729 61.401 62.100 0.051 0.000 0.996 57 T CB 1.551 70.440 68.868 0.036 0.000 1.070 57 T HN -0.036 nan 8.240 nan 0.000 0.465 58 L N 2.682 123.954 121.223 0.080 0.000 2.356 58 L HA 0.491 4.831 4.340 -0.000 0.000 0.277 58 L C -0.198 176.665 176.870 -0.012 0.000 0.996 58 L CA -1.183 53.666 54.840 0.016 0.000 0.822 58 L CB 1.467 43.531 42.059 0.009 0.000 1.256 58 L HN 0.794 nan 8.230 nan 0.000 0.413 59 N N 4.834 123.465 118.700 -0.115 0.000 2.698 59 N HA -0.273 4.467 4.740 -0.000 0.000 0.258 59 N C 0.378 175.824 175.510 -0.107 0.000 0.978 59 N CA 1.198 54.136 53.050 -0.186 0.000 0.777 59 N CB -0.926 37.519 38.487 -0.070 0.000 0.907 59 N HN 0.899 nan 8.380 nan 0.000 0.543 60 H N -3.876 115.215 119.070 0.036 0.000 4.339 60 H HA -0.157 4.399 4.556 -0.000 0.000 0.128 60 H C 0.131 175.490 175.328 0.052 0.000 0.719 60 H CA 1.658 57.727 56.048 0.036 0.000 1.252 60 H CB -0.846 28.932 29.762 0.027 0.000 0.741 60 H HN 0.439 nan 8.280 nan 0.000 0.528 61 Q N 1.847 121.755 119.800 0.179 0.000 2.332 61 Q HA 0.349 4.689 4.340 -0.000 0.000 0.263 61 Q C 0.628 176.704 176.000 0.126 0.000 0.979 61 Q CA -0.079 55.830 55.803 0.177 0.000 0.885 61 Q CB 1.216 30.138 28.738 0.307 0.000 1.218 61 Q HN 0.114 nan 8.270 nan 0.000 0.405 62 V N 3.132 123.069 119.914 0.038 0.000 2.470 62 V HA 0.036 4.156 4.120 -0.000 0.000 0.276 62 V C 0.362 176.376 176.094 -0.134 0.000 1.040 62 V CA -0.394 61.891 62.300 -0.024 0.000 1.008 62 V CB 1.065 32.862 31.823 -0.043 0.000 0.990 62 V HN 0.483 nan 8.190 nan 0.000 0.477 63 V N 9.236 129.105 119.914 -0.075 0.000 2.446 63 V HA 0.128 4.248 4.120 -0.000 0.000 0.276 63 V C -1.715 174.237 176.094 -0.236 0.000 1.030 63 V CA -1.044 61.174 62.300 -0.136 0.000 1.033 63 V CB 0.567 32.426 31.823 0.061 0.000 0.993 63 V HN 0.802 nan 8.190 nan 0.000 0.477 64 P HA 0.257 nan 4.420 nan 0.000 0.272 64 P C -0.125 177.068 177.300 -0.178 0.000 1.230 64 P CA -0.229 62.723 63.100 -0.246 0.000 0.788 64 P CB 0.504 32.046 31.700 -0.263 0.000 0.949 65 A N 1.275 124.015 122.820 -0.133 0.000 2.507 65 A HA -0.018 4.302 4.320 -0.000 0.000 0.235 65 A C 0.873 178.428 177.584 -0.048 0.000 1.070 65 A CA 0.259 52.216 52.037 -0.134 0.000 0.768 65 A CB -0.811 18.155 19.000 -0.056 0.000 1.011 65 A HN 0.661 nan 8.150 nan 0.000 0.502 66 Y N 1.178 121.464 120.300 -0.023 0.000 2.102 66 Y HA -0.340 4.210 4.550 -0.000 0.000 0.280 66 Y C 2.614 178.602 175.900 0.148 0.000 1.178 66 Y CA 1.961 60.080 58.100 0.031 0.000 1.146 66 Y CB -0.217 38.232 38.460 -0.019 0.000 0.968 66 Y HN 0.906 nan 8.280 nan 0.000 0.504 67 N N 0.516 119.369 118.700 0.255 0.000 2.223 67 N HA -0.182 4.558 4.740 -0.000 0.000 0.185 67 N C 1.515 177.111 175.510 0.144 0.000 1.016 67 N CA 1.613 54.770 53.050 0.177 0.000 0.863 67 N CB -0.482 38.074 38.487 0.115 0.000 0.983 67 N HN 0.310 nan 8.380 nan 0.000 0.429 68 I N 1.569 122.209 120.570 0.117 0.000 2.193 68 I HA -0.116 4.054 4.170 -0.000 0.000 0.240 68 I C 2.323 178.523 176.117 0.137 0.000 1.084 68 I CA 0.742 62.097 61.300 0.091 0.000 1.365 68 I CB -1.325 36.691 38.000 0.027 0.000 1.064 68 I HN 0.120 nan 8.210 nan 0.000 0.410 69 S N 0.894 116.708 115.700 0.191 0.000 2.356 69 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 69 S C 1.950 176.716 174.600 0.276 0.000 1.032 69 S CA 1.244 59.610 58.200 0.278 0.000 1.005 69 S CB -0.191 63.262 63.200 0.420 0.000 0.867 69 S HN 0.383 nan 8.310 nan 0.000 0.449 70 K N 1.030 121.612 120.400 0.303 0.000 2.001 70 K HA -0.138 4.182 4.320 -0.000 0.000 0.214 70 K C 2.594 179.288 176.600 0.157 0.000 1.050 70 K CA 1.582 57.985 56.287 0.193 0.000 0.934 70 K CB -0.529 32.086 32.500 0.192 0.000 0.718 70 K HN 0.302 nan 8.250 nan 0.000 0.443 71 S N 0.941 116.726 115.700 0.142 0.000 2.365 71 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 71 S C 1.844 176.542 174.600 0.164 0.000 1.039 71 S CA 1.528 59.802 58.200 0.124 0.000 1.033 71 S CB -0.032 63.227 63.200 0.097 0.000 0.887 71 S HN 0.214 nan 8.310 nan 0.000 0.447 72 K N 0.484 120.983 120.400 0.164 0.000 2.155 72 K HA 0.092 4.412 4.320 -0.000 0.000 0.203 72 K C 2.409 179.115 176.600 0.177 0.000 1.052 72 K CA 0.931 57.324 56.287 0.177 0.000 0.948 72 K CB -0.352 32.256 32.500 0.180 0.000 0.728 72 K HN 0.462 nan 8.250 nan 0.000 0.448 73 A N 0.766 123.685 122.820 0.165 0.000 1.930 73 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 73 A C 1.905 179.544 177.584 0.091 0.000 1.175 73 A CA 1.620 53.731 52.037 0.123 0.000 0.627 73 A CB -0.681 18.377 19.000 0.096 0.000 0.815 73 A HN 0.371 nan 8.150 nan 0.000 0.443 74 H N -0.238 118.849 119.070 0.028 0.000 2.321 74 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 74 H C 2.090 177.407 175.328 -0.017 0.000 1.087 74 H CA 2.234 58.287 56.048 0.008 0.000 1.319 74 H CB 0.015 29.793 29.762 0.027 0.000 1.379 74 H HN 0.334 nan 8.280 nan 0.000 0.501 75 K N 0.626 121.092 120.400 0.111 0.000 2.097 75 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 75 K C 2.172 178.604 176.600 -0.281 0.000 1.049 75 K CA 1.339 57.602 56.287 -0.039 0.000 0.933 75 K CB -0.702 31.820 32.500 0.038 0.000 0.717 75 K HN 0.383 nan 8.250 nan 0.000 0.442 76 A N 0.645 123.387 122.820 -0.130 0.000 1.902 76 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 76 A C 2.208 179.663 177.584 -0.215 0.000 1.181 76 A CA 1.798 53.770 52.037 -0.108 0.000 0.623 76 A CB -0.668 18.460 19.000 0.213 0.000 0.818 76 A HN 0.351 nan 8.150 nan 0.000 0.443 77 I N -0.768 119.694 120.570 -0.179 0.000 2.315 77 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 77 I C 2.427 178.383 176.117 -0.268 0.000 1.117 77 I CA 1.545 62.732 61.300 -0.189 0.000 1.404 77 I CB -0.487 37.413 38.000 -0.166 0.000 1.071 77 I HN 0.484 nan 8.210 nan 0.000 0.419 78 E N 1.389 121.386 120.200 -0.340 0.000 2.033 78 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 78 E C 2.279 178.562 176.600 -0.528 0.000 1.011 78 E CA 1.513 57.723 56.400 -0.316 0.000 0.815 78 E CB 0.052 29.617 29.700 -0.224 0.000 0.755 78 E HN 0.263 nan 8.360 nan 0.000 0.451 79 L N 1.061 121.753 121.223 -0.885 0.000 2.046 79 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 79 L C 2.560 179.029 176.870 -0.668 0.000 1.077 79 L CA 1.740 55.875 54.840 -1.176 0.000 0.747 79 L CB -1.337 39.645 42.059 -1.796 0.000 0.896 79 L HN 0.395 nan 8.230 nan 0.000 0.432 80 Q N -0.788 118.741 119.800 -0.452 0.000 2.050 80 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 80 Q C 2.282 178.198 176.000 -0.141 0.000 0.980 80 Q CA 1.594 57.293 55.803 -0.173 0.000 0.840 80 Q CB 0.052 28.757 28.738 -0.055 0.000 0.898 80 Q HN 0.415 nan 8.270 nan 0.000 0.424 81 M N -0.249 119.268 119.600 -0.137 0.000 2.132 81 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 81 M C 2.291 178.600 176.300 0.016 0.000 1.065 81 M CA 1.333 56.602 55.300 -0.051 0.000 1.122 81 M CB -0.215 32.364 32.600 -0.034 0.000 1.365 81 M HN 0.325 nan 8.290 nan 0.000 0.411 82 A N 0.722 123.543 122.820 0.003 0.000 1.865 82 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 82 A C 2.053 179.596 177.584 -0.068 0.000 1.191 82 A CA 1.613 53.760 52.037 0.182 0.000 0.623 82 A CB -1.072 17.989 19.000 0.102 0.000 0.826 82 A HN 0.459 nan 8.150 nan 0.000 0.444 83 L N -0.945 120.149 121.223 -0.214 0.000 2.083 83 L HA -0.258 4.082 4.340 -0.000 0.000 0.209 83 L C 2.866 179.537 176.870 -0.331 0.000 1.083 83 L CA 1.580 56.161 54.840 -0.432 0.000 0.752 83 L CB -0.617 41.233 42.059 -0.347 0.000 0.899 83 L HN 0.480 nan 8.230 nan 0.000 0.433 84 Q N -0.239 119.462 119.800 -0.166 0.000 2.135 84 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 84 Q C 2.330 178.289 176.000 -0.068 0.000 0.981 84 Q CA 1.479 57.222 55.803 -0.100 0.000 0.856 84 Q CB -0.385 28.326 28.738 -0.046 0.000 0.902 84 Q HN 0.634 nan 8.270 nan 0.000 0.425 85 G N 0.830 109.631 108.800 0.001 0.000 2.404 85 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 85 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 85 G C 1.324 176.205 174.900 -0.032 0.000 1.174 85 G CA 0.469 45.657 45.100 0.148 0.000 0.780 85 G HN 0.267 nan 8.290 nan 0.000 0.537 86 L N 1.282 122.199 121.223 -0.510 0.000 2.265 86 L HA 0.217 4.557 4.340 -0.000 0.000 0.215 86 L C 2.778 179.395 176.870 -0.420 0.000 1.117 86 L CA 1.682 56.078 54.840 -0.741 0.000 0.782 86 L CB -0.255 40.996 42.059 -1.347 0.000 0.914 86 L HN 0.211 nan 8.230 nan 0.000 0.441 87 A N -1.691 120.931 122.820 -0.329 0.000 2.235 87 A HA -0.052 4.268 4.320 -0.000 0.000 0.208 87 A C 1.935 179.461 177.584 -0.097 0.000 1.172 87 A CA 0.753 52.665 52.037 -0.208 0.000 0.786 87 A CB -0.305 18.587 19.000 -0.180 0.000 0.804 87 A HN 0.641 nan 8.150 nan 0.000 0.479 88 Q N -0.096 119.669 119.800 -0.059 0.000 2.247 88 Q HA 0.110 4.450 4.340 -0.000 0.000 0.211 88 Q C 0.595 176.602 176.000 0.011 0.000 0.861 88 Q CA 0.298 56.096 55.803 -0.008 0.000 0.949 88 Q CB 0.519 29.271 28.738 0.024 0.000 1.115 88 Q HN 0.700 nan 8.270 nan 0.000 0.507 89 S N -1.052 114.654 115.700 0.010 0.000 2.738 89 S HA 0.546 5.016 4.470 -0.000 0.000 0.284 89 S C 1.017 175.552 174.600 -0.109 0.000 1.146 89 S CA -0.232 57.971 58.200 0.004 0.000 0.997 89 S CB 1.427 64.722 63.200 0.158 0.000 1.081 89 S HN 0.120 nan 8.310 nan 0.000 0.553 90 A N -0.484 122.148 122.820 -0.312 0.000 2.216 90 A HA 0.143 4.463 4.320 -0.000 0.000 0.214 90 A C 1.085 178.488 177.584 -0.303 0.000 1.160 90 A CA 0.568 52.391 52.037 -0.357 0.000 0.725 90 A CB -1.052 17.679 19.000 -0.448 0.000 0.784 90 A HN 0.833 nan 8.150 nan 0.000 0.472 91 Y N 0.201 120.599 120.300 0.164 0.000 2.461 91 Y HA 0.045 4.595 4.550 -0.000 0.000 0.277 91 Y C 2.022 178.093 175.900 0.284 0.000 1.182 91 Y CA 0.511 58.774 58.100 0.271 0.000 1.276 91 Y CB -0.002 38.720 38.460 0.437 0.000 1.087 91 Y HN 0.476 nan 8.280 nan 0.000 0.519 92 K N 0.004 120.515 120.400 0.185 0.000 2.362 92 K HA -0.090 4.230 4.320 -0.000 0.000 0.200 92 K C 1.351 178.052 176.600 0.167 0.000 1.046 92 K CA 1.701 58.050 56.287 0.104 0.000 0.952 92 K CB -0.504 31.993 32.500 -0.005 0.000 0.753 92 K HN 0.244 nan 8.250 nan 0.000 0.466 93 T N -1.833 112.816 114.554 0.159 0.000 3.065 93 T HA 0.094 4.444 4.350 -0.000 0.000 0.252 93 T C 0.395 175.158 174.700 0.105 0.000 1.099 93 T CA -0.378 61.787 62.100 0.108 0.000 1.063 93 T CB -0.043 68.864 68.868 0.065 0.000 0.948 93 T HN 0.211 nan 8.240 nan 0.000 0.506 94 E N 2.007 122.297 120.200 0.150 0.000 2.425 94 E HA 0.105 4.455 4.350 -0.000 0.000 0.258 94 E C -0.656 175.841 176.600 -0.172 0.000 1.151 94 E CA -0.445 55.930 56.400 -0.041 0.000 0.958 94 E CB 0.299 29.921 29.700 -0.130 0.000 0.968 94 E HN 0.339 nan 8.360 nan 0.000 0.451 95 D N 0.906 121.125 120.400 -0.301 0.000 2.425 95 D HA 0.042 4.682 4.640 -0.000 0.000 0.247 95 D C -0.983 174.977 176.300 -0.567 0.000 1.147 95 D CA 0.596 54.429 54.000 -0.277 0.000 0.879 95 D CB 0.233 40.908 40.800 -0.209 0.000 1.179 95 D HN 0.260 nan 8.370 nan 0.000 0.456 96 W N 1.652 122.886 121.300 -0.110 0.000 2.517 96 W HA 0.206 4.866 4.660 -0.000 0.000 0.301 96 W C 0.346 176.799 176.519 -0.109 0.000 1.002 96 W CA -0.723 56.527 57.345 -0.159 0.000 1.415 96 W CB 0.927 30.244 29.460 -0.240 0.000 1.275 96 W HN 0.187 nan 8.180 nan 0.000 0.413 97 T N -1.536 113.064 114.554 0.077 0.000 2.862 97 T HA 0.361 4.711 4.350 -0.000 0.000 0.276 97 T C 1.101 175.836 174.700 0.058 0.000 0.974 97 T CA -0.636 61.490 62.100 0.044 0.000 0.966 97 T CB 1.022 69.892 68.868 0.005 0.000 1.072 97 T HN 0.329 nan 8.240 nan 0.000 0.538 98 L N 0.109 121.334 121.223 0.003 0.000 2.043 98 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 98 L C 3.271 180.159 176.870 0.031 0.000 1.075 98 L CA 1.669 56.479 54.840 -0.050 0.000 0.752 98 L CB -0.633 41.366 42.059 -0.101 0.000 0.891 98 L HN 0.768 nan 8.230 nan 0.000 0.432 99 Q N -0.565 119.260 119.800 0.042 0.000 2.119 99 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 99 Q C 1.820 177.893 176.000 0.122 0.000 0.972 99 Q CA 1.393 57.240 55.803 0.074 0.000 0.847 99 Q CB 0.035 28.805 28.738 0.053 0.000 0.903 99 Q HN 0.438 nan 8.270 nan 0.000 0.433 100 D N -0.505 119.969 120.400 0.122 0.000 2.218 100 D HA -0.100 4.540 4.640 -0.000 0.000 0.204 100 D C 1.246 177.730 176.300 0.307 0.000 0.976 100 D CA 1.603 55.711 54.000 0.180 0.000 0.853 100 D CB 0.042 40.938 40.800 0.159 0.000 0.939 100 D HN 0.354 nan 8.370 nan 0.000 0.481 101 T N -1.736 112.989 114.554 0.284 0.000 3.296 101 T HA 0.227 4.577 4.350 -0.000 0.000 0.285 101 T C 0.753 175.731 174.700 0.464 0.000 1.014 101 T CA -0.715 61.611 62.100 0.377 0.000 0.920 101 T CB -1.082 67.941 68.868 0.258 0.000 1.143 101 T HN 0.164 nan 8.240 nan 0.000 0.522 102 C N -0.181 119.343 119.300 0.373 0.000 2.422 102 C HA 0.579 5.039 4.460 -0.000 0.000 0.364 102 C C 1.950 177.163 174.990 0.373 0.000 1.251 102 C CA -0.611 58.665 59.018 0.430 0.000 2.441 102 C CB 1.164 29.062 27.740 0.262 0.000 2.393 102 C HN 0.657 nan 8.230 nan 0.000 0.606 103 E N 0.246 120.689 120.200 0.405 0.000 2.110 103 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 103 E C 1.991 178.736 176.600 0.241 0.000 0.988 103 E CA 1.684 58.237 56.400 0.255 0.000 0.804 103 E CB -0.148 29.707 29.700 0.258 0.000 0.745 103 E HN 0.891 nan 8.360 nan 0.000 0.458 104 E N 0.009 120.338 120.200 0.215 0.000 2.077 104 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 104 E C 2.160 178.850 176.600 0.149 0.000 0.989 104 E CA 0.840 57.338 56.400 0.165 0.000 0.800 104 E CB -0.002 29.786 29.700 0.146 0.000 0.746 104 E HN 0.223 nan 8.360 nan 0.000 0.452 105 L N 0.896 122.215 121.223 0.160 0.000 2.056 105 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 105 L C 1.985 178.884 176.870 0.048 0.000 1.078 105 L CA 1.617 56.516 54.840 0.099 0.000 0.749 105 L CB -0.788 41.330 42.059 0.099 0.000 0.901 105 L HN 0.389 nan 8.230 nan 0.000 0.433 106 W N 0.426 121.658 121.300 -0.113 0.000 2.338 106 W HA -0.267 4.393 4.660 -0.000 0.000 0.304 106 W C 1.647 178.027 176.519 -0.231 0.000 1.212 106 W CA 1.607 58.808 57.345 -0.240 0.000 1.264 106 W CB -0.161 29.145 29.460 -0.257 0.000 1.142 106 W HN 0.331 nan 8.180 nan 0.000 0.512 107 N N 0.115 118.794 118.700 -0.036 0.000 2.515 107 N HA -0.038 4.702 4.740 -0.000 0.000 0.185 107 N C 0.114 175.574 175.510 -0.084 0.000 1.109 107 N CA 0.825 53.810 53.050 -0.109 0.000 0.903 107 N CB -0.399 38.103 38.487 0.026 0.000 0.969 107 N HN -0.144 nan 8.380 nan 0.000 0.450 108 T N 1.917 116.440 114.554 -0.052 0.000 2.869 108 T HA 0.096 4.446 4.350 -0.000 0.000 0.295 108 T C 0.315 174.991 174.700 -0.039 0.000 0.987 108 T CA -0.483 61.636 62.100 0.032 0.000 1.109 108 T CB 1.281 70.234 68.868 0.141 0.000 0.932 108 T HN -0.009 nan 8.240 nan 0.000 0.518 109 E N 4.174 124.417 120.200 0.070 0.000 2.465 109 E HA 0.077 4.427 4.350 -0.000 0.000 0.260 109 E C -2.138 174.358 176.600 -0.173 0.000 0.980 109 E CA -1.762 54.667 56.400 0.047 0.000 0.927 109 E CB 0.264 30.132 29.700 0.280 0.000 0.934 109 E HN 0.350 nan 8.360 nan 0.000 0.459 110 P HA 0.013 nan 4.420 nan 0.000 0.282 110 P C -0.153 176.956 177.300 -0.319 0.000 1.274 110 P CA -0.289 62.646 63.100 -0.275 0.000 0.770 110 P CB 0.244 31.765 31.700 -0.299 0.000 0.867 111 T N 0.182 114.590 114.554 -0.243 0.000 2.932 111 T HA 0.022 4.372 4.350 -0.000 0.000 0.312 111 T C 0.735 175.102 174.700 -0.555 0.000 1.071 111 T CA -0.015 61.804 62.100 -0.468 0.000 1.128 111 T CB -0.435 68.260 68.868 -0.288 0.000 0.984 111 T HN 0.607 nan 8.240 nan 0.000 0.549 112 H N -2.069 116.267 119.070 -1.224 0.000 3.080 112 H HA -0.164 4.392 4.556 -0.000 0.000 0.254 112 H C -0.095 174.711 175.328 -0.869 0.000 1.179 112 H CA 0.589 55.830 56.048 -1.345 0.000 1.144 112 H CB -2.156 27.303 29.762 -0.505 0.000 1.261 112 H HN 0.728 nan 8.280 nan 0.000 0.333 113 C N 0.276 119.119 119.300 -0.761 0.000 2.779 113 C HA 0.654 5.114 4.460 -0.000 0.000 0.314 113 C C 0.676 175.451 174.990 -0.359 0.000 1.231 113 C CA -0.768 58.093 59.018 -0.263 0.000 1.652 113 C CB 1.489 29.084 27.740 -0.242 0.000 2.198 113 C HN 0.207 nan 8.230 nan 0.000 0.483 114 F N 2.256 122.346 119.950 0.234 0.000 2.399 114 F HA 0.608 5.135 4.527 -0.000 0.000 0.328 114 F C 0.668 176.527 175.800 0.100 0.000 1.084 114 F CA -0.239 57.837 58.000 0.126 0.000 1.053 114 F CB 1.112 40.122 39.000 0.017 0.000 1.209 114 F HN 0.406 nan 8.300 nan 0.000 0.502 115 K N 1.666 122.123 120.400 0.094 0.000 2.527 115 K HA 0.598 4.918 4.320 -0.000 0.000 0.260 115 K C -1.823 174.751 176.600 -0.044 0.000 0.937 115 K CA -1.058 55.135 56.287 -0.157 0.000 0.826 115 K CB 2.712 34.555 32.500 -1.095 0.000 1.359 115 K HN 0.635 nan 8.250 nan 0.000 0.434 116 K N 0.067 120.573 120.400 0.177 0.000 2.498 116 K HA 0.539 4.859 4.320 -0.000 0.000 0.254 116 K C -0.556 176.239 176.600 0.325 0.000 0.933 116 K CA -0.575 55.836 56.287 0.207 0.000 0.806 116 K CB 2.126 34.697 32.500 0.120 0.000 1.301 116 K HN 0.935 nan 8.250 nan 0.000 0.432 117 G N 1.481 110.470 108.800 0.315 0.000 2.546 117 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.285 117 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.285 117 G C 0.276 175.338 174.900 0.271 0.000 1.105 117 G CA -0.327 44.921 45.100 0.247 0.000 1.189 117 G HN 0.863 nan 8.290 nan 0.000 0.534 118 G N -0.597 108.347 108.800 0.239 0.000 2.484 118 G HA2 0.460 4.420 3.960 -0.000 0.000 0.235 118 G HA3 0.460 4.420 3.960 -0.000 0.000 0.235 118 G C 0.047 174.927 174.900 -0.033 0.000 1.282 118 G CA 0.589 45.638 45.100 -0.085 0.000 0.857 118 G HN 0.877 nan 8.290 nan 0.000 0.571 119 Q N -0.286 119.470 119.800 -0.074 0.000 2.284 119 Q HA 0.337 4.677 4.340 -0.000 0.000 0.269 119 Q C -0.641 175.417 176.000 0.096 0.000 1.026 119 Q CA -0.558 55.288 55.803 0.073 0.000 0.831 119 Q CB 1.913 30.784 28.738 0.222 0.000 1.322 119 Q HN 0.531 nan 8.270 nan 0.000 0.419 120 T N 2.011 116.636 114.554 0.118 0.000 2.851 120 T HA 0.374 4.724 4.350 -0.000 0.000 0.298 120 T C -0.678 174.170 174.700 0.247 0.000 0.977 120 T CA -0.159 62.004 62.100 0.106 0.000 1.126 120 T CB 0.534 69.429 68.868 0.046 0.000 0.916 120 T HN 0.296 nan 8.240 nan 0.000 0.529 121 V N 4.421 124.446 119.914 0.185 0.000 2.444 121 V HA 0.415 4.535 4.120 -0.000 0.000 0.294 121 V C -0.114 176.047 176.094 0.113 0.000 1.022 121 V CA -0.882 61.548 62.300 0.217 0.000 0.850 121 V CB 1.650 33.570 31.823 0.161 0.000 0.992 121 V HN 0.798 nan 8.190 nan 0.000 0.426 122 Q N 3.057 122.891 119.800 0.057 0.000 2.293 122 Q HA 0.734 5.074 4.340 -0.000 0.000 0.261 122 Q C -1.514 174.350 176.000 -0.226 0.000 0.960 122 Q CA -0.447 55.280 55.803 -0.127 0.000 0.882 122 Q CB 2.107 30.742 28.738 -0.170 0.000 1.275 122 Q HN 0.638 nan 8.270 nan 0.000 0.445 123 V N 4.364 123.997 119.914 -0.468 0.000 2.540 123 V HA 0.371 4.491 4.120 -0.000 0.000 0.302 123 V C -1.294 174.263 176.094 -0.896 0.000 1.035 123 V CA -0.751 61.130 62.300 -0.698 0.000 0.873 123 V CB 1.247 32.433 31.823 -1.062 0.000 0.992 123 V HN 0.703 nan 8.190 nan 0.000 0.428 124 Y N 3.953 123.981 120.300 -0.453 0.000 2.331 124 Y HA 0.630 5.180 4.550 -0.000 0.000 0.338 124 Y C -0.150 175.521 175.900 -0.382 0.000 0.976 124 Y CA -0.480 57.422 58.100 -0.330 0.000 1.137 124 Y CB 1.239 39.644 38.460 -0.092 0.000 1.172 124 Y HN 0.511 nan 8.280 nan 0.000 0.478 125 F N 2.426 122.399 119.950 0.038 0.000 2.397 125 F HA 0.255 4.782 4.527 -0.000 0.000 0.331 125 F C 0.425 176.294 175.800 0.115 0.000 1.090 125 F CA -0.916 57.134 58.000 0.083 0.000 1.065 125 F CB 0.984 39.952 39.000 -0.053 0.000 1.184 125 F HN 0.609 nan 8.300 nan 0.000 0.499 126 D N 1.036 121.650 120.400 0.356 0.000 2.945 126 D HA -0.195 4.445 4.640 -0.000 0.000 0.225 126 D C 1.213 177.604 176.300 0.153 0.000 1.158 126 D CA 1.097 55.239 54.000 0.238 0.000 0.805 126 D CB -1.587 39.351 40.800 0.229 0.000 1.098 126 D HN 1.113 nan 8.370 nan 0.000 0.426 127 G N 0.214 109.093 108.800 0.131 0.000 2.187 127 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.261 127 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.261 127 G C 0.021 174.955 174.900 0.057 0.000 1.000 127 G CA 0.502 45.645 45.100 0.072 0.000 0.718 127 G HN 0.581 nan 8.290 nan 0.000 0.519 128 N N -0.179 118.578 118.700 0.096 0.000 2.483 128 N HA 0.356 5.096 4.740 -0.000 0.000 0.267 128 N C 1.028 176.608 175.510 0.118 0.000 0.998 128 N CA -0.472 52.630 53.050 0.085 0.000 0.918 128 N CB 1.312 39.861 38.487 0.103 0.000 1.215 128 N HN 0.224 nan 8.380 nan 0.000 0.500 129 K N 2.392 122.828 120.400 0.060 0.000 2.211 129 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 129 K C 0.224 176.935 176.600 0.186 0.000 1.047 129 K CA 1.585 57.945 56.287 0.121 0.000 0.935 129 K CB 0.289 32.759 32.500 -0.049 0.000 0.728 129 K HN 0.458 nan 8.250 nan 0.000 0.452 130 D N 0.826 121.294 120.400 0.113 0.000 2.117 130 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 130 D C 0.090 176.442 176.300 0.086 0.000 0.987 130 D CA 0.878 54.937 54.000 0.098 0.000 0.829 130 D CB -0.322 40.531 40.800 0.089 0.000 0.961 130 D HN 0.190 nan 8.370 nan 0.000 0.460 131 N N 0.582 119.322 118.700 0.067 0.000 2.739 131 N HA 0.069 4.809 4.740 -0.000 0.000 0.266 131 N C -0.723 174.701 175.510 -0.143 0.000 1.168 131 N CA -0.009 52.969 53.050 -0.120 0.000 1.055 131 N CB 0.030 38.488 38.487 -0.048 0.000 1.393 131 N HN 0.098 nan 8.380 nan 0.000 0.514 132 C N 2.770 121.967 119.300 -0.170 0.000 2.634 132 C HA 0.722 5.182 4.460 -0.000 0.000 0.313 132 C C -1.080 173.782 174.990 -0.213 0.000 1.198 132 C CA -0.628 58.242 59.018 -0.247 0.000 1.605 132 C CB 0.822 28.442 27.740 -0.201 0.000 2.196 132 C HN 0.476 nan 8.230 nan 0.000 0.486 133 M N 3.544 122.960 119.600 -0.306 0.000 2.470 133 M HA 0.414 4.894 4.480 -0.000 0.000 0.285 133 M C -0.628 175.368 176.300 -0.507 0.000 1.213 133 M CA -0.046 55.053 55.300 -0.335 0.000 0.901 133 M CB 2.267 34.750 32.600 -0.195 0.000 1.718 133 M HN 0.757 nan 8.290 nan 0.000 0.469 134 T N 2.605 116.831 114.554 -0.546 0.000 2.807 134 T HA 0.788 5.138 4.350 -0.000 0.000 0.279 134 T C -1.135 173.241 174.700 -0.541 0.000 0.993 134 T CA -0.374 61.484 62.100 -0.405 0.000 0.970 134 T CB 1.009 69.749 68.868 -0.213 0.000 0.950 134 T HN 0.396 nan 8.240 nan 0.000 0.441 135 Y N 0.112 120.411 120.300 -0.001 0.000 2.602 135 Y HA 0.634 5.184 4.550 -0.000 0.000 0.342 135 Y C -0.305 175.563 175.900 -0.054 0.000 1.029 135 Y CA -1.384 56.733 58.100 0.028 0.000 1.080 135 Y CB 1.581 40.112 38.460 0.118 0.000 1.284 135 Y HN 0.302 nan 8.280 nan 0.000 0.485 136 V N 1.937 121.870 119.914 0.032 0.000 2.370 136 V HA 0.628 4.748 4.120 -0.000 0.000 0.283 136 V C -0.299 175.573 176.094 -0.371 0.000 1.023 136 V CA -0.896 61.205 62.300 -0.331 0.000 0.857 136 V CB 1.073 32.402 31.823 -0.823 0.000 0.985 136 V HN 0.839 nan 8.190 nan 0.000 0.443 137 A N 5.664 128.334 122.820 -0.251 0.000 2.391 137 A HA 0.499 4.819 4.320 -0.000 0.000 0.316 137 A C -0.549 176.963 177.584 -0.121 0.000 1.381 137 A CA -0.504 51.452 52.037 -0.136 0.000 0.998 137 A CB -0.165 18.717 19.000 -0.197 0.000 1.147 137 A HN 0.832 nan 8.150 nan 0.000 0.545 138 W N 2.049 123.445 121.300 0.159 0.000 2.251 138 W HA 0.159 4.819 4.660 -0.000 0.000 0.327 138 W C 0.446 177.009 176.519 0.074 0.000 1.361 138 W CA -0.348 57.051 57.345 0.090 0.000 1.234 138 W CB 0.414 29.885 29.460 0.018 0.000 1.212 138 W HN 0.712 nan 8.180 nan 0.000 0.557 139 D N 1.377 121.952 120.400 0.292 0.000 2.104 139 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 139 D C 0.240 176.621 176.300 0.135 0.000 0.994 139 D CA 1.353 55.462 54.000 0.182 0.000 0.830 139 D CB 0.033 40.923 40.800 0.150 0.000 0.959 139 D HN 0.118 nan 8.370 nan 0.000 0.452 140 S N -0.336 115.451 115.700 0.145 0.000 2.561 140 S HA 0.509 4.979 4.470 -0.000 0.000 0.303 140 S C -0.490 174.100 174.600 -0.016 0.000 1.110 140 S CA -0.806 57.381 58.200 -0.022 0.000 1.034 140 S CB 2.879 66.006 63.200 -0.122 0.000 1.010 140 S HN -0.170 nan 8.310 nan 0.000 0.482 141 V N 3.965 123.801 119.914 -0.130 0.000 2.417 141 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 141 V C -1.418 174.576 176.094 -0.166 0.000 1.024 141 V CA -0.669 61.543 62.300 -0.148 0.000 0.861 141 V CB 0.735 32.348 31.823 -0.349 0.000 0.985 141 V HN 0.828 nan 8.190 nan 0.000 0.436 142 Y N 5.766 126.112 120.300 0.076 0.000 2.353 142 Y HA 0.608 5.158 4.550 -0.000 0.000 0.340 142 Y C -0.033 176.129 175.900 0.437 0.000 0.972 142 Y CA -0.867 57.372 58.100 0.231 0.000 1.157 142 Y CB 0.790 39.457 38.460 0.346 0.000 1.157 142 Y HN 0.713 nan 8.280 nan 0.000 0.495 143 Y N 0.443 120.946 120.300 0.338 0.000 2.562 143 Y HA 0.724 5.274 4.550 -0.000 0.000 0.343 143 Y C -0.767 174.928 175.900 -0.342 0.000 1.025 143 Y CA -2.299 55.824 58.100 0.038 0.000 1.082 143 Y CB 1.418 39.912 38.460 0.056 0.000 1.264 143 Y HN 0.520 nan 8.280 nan 0.000 0.478 144 M N 4.212 123.462 119.600 -0.585 0.000 2.113 144 M HA 0.297 4.777 4.480 -0.000 0.000 0.352 144 M C -0.138 176.067 176.300 -0.159 0.000 1.170 144 M CA -0.468 54.334 55.300 -0.829 0.000 1.053 144 M CB 0.993 32.994 32.600 -0.999 0.000 1.601 144 M HN 1.069 nan 8.290 nan 0.000 0.459 145 T N 0.056 114.542 114.554 -0.112 0.000 2.748 145 T HA 0.050 4.400 4.350 -0.000 0.000 0.304 145 T C 0.709 175.400 174.700 -0.016 0.000 1.041 145 T CA -0.148 61.987 62.100 0.058 0.000 1.033 145 T CB 0.687 69.587 68.868 0.054 0.000 0.995 145 T HN 0.799 nan 8.240 nan 0.000 0.536 146 D N 0.900 121.307 120.400 0.011 0.000 2.158 146 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 146 D C 2.108 178.396 176.300 -0.020 0.000 0.995 146 D CA 1.619 55.610 54.000 -0.015 0.000 0.846 146 D CB -0.515 40.279 40.800 -0.010 0.000 0.941 146 D HN 0.733 nan 8.370 nan 0.000 0.456 147 A N -1.133 121.682 122.820 -0.009 0.000 2.206 147 A HA 0.393 4.713 4.320 -0.000 0.000 0.211 147 A C 1.888 179.464 177.584 -0.013 0.000 1.158 147 A CA 1.132 53.166 52.037 -0.006 0.000 0.761 147 A CB -0.406 18.598 19.000 0.007 0.000 0.801 147 A HN 0.538 nan 8.150 nan 0.000 0.473 148 G N -1.169 107.605 108.800 -0.044 0.000 2.159 148 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.227 148 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.227 148 G C 0.398 175.265 174.900 -0.055 0.000 0.986 148 G CA 0.625 45.690 45.100 -0.059 0.000 0.651 148 G HN 1.358 nan 8.290 nan 0.000 0.523 149 T N -2.363 112.160 114.554 -0.051 0.000 2.927 149 T HA 0.620 4.970 4.350 -0.000 0.000 0.281 149 T C -0.178 174.473 174.700 -0.080 0.000 0.998 149 T CA -0.718 61.402 62.100 0.032 0.000 1.019 149 T CB 1.790 70.699 68.868 0.068 0.000 1.061 149 T HN 0.341 nan 8.240 nan 0.000 0.518 150 W N 0.732 122.086 121.300 0.090 0.000 2.433 150 W HA 0.567 5.227 4.660 0.000 0.000 0.315 150 W C -0.151 176.448 176.519 0.132 0.000 1.087 150 W CA -0.068 57.347 57.345 0.117 0.000 1.205 150 W CB 1.262 30.852 29.460 0.216 0.000 1.288 150 W HN 0.755 nan 8.180 nan 0.000 0.504 151 D N 2.196 122.588 120.400 -0.013 0.000 2.457 151 D HA 0.341 4.981 4.640 -0.000 0.000 0.240 151 D C -1.381 174.707 176.300 -0.354 0.000 1.041 151 D CA -0.816 53.059 54.000 -0.208 0.000 0.861 151 D CB 1.530 41.907 40.800 -0.705 0.000 1.394 151 D HN 0.251 nan 8.370 nan 0.000 0.473 152 K N 1.706 121.939 120.400 -0.279 0.000 2.292 152 K HA 0.661 4.981 4.320 -0.000 0.000 0.257 152 K C -1.330 175.167 176.600 -0.172 0.000 0.940 152 K CA -0.493 55.486 56.287 -0.514 0.000 0.811 152 K CB 1.695 33.606 32.500 -0.983 0.000 1.120 152 K HN 0.415 nan 8.250 nan 0.000 0.428 153 T N 1.154 115.645 114.554 -0.105 0.000 2.769 153 T HA 0.614 4.964 4.350 -0.000 0.000 0.306 153 T C -1.532 173.188 174.700 0.034 0.000 1.400 153 T CA -0.497 61.637 62.100 0.057 0.000 1.007 153 T CB 1.326 70.349 68.868 0.258 0.000 1.392 153 T HN 0.699 nan 8.240 nan 0.000 0.500 154 A N 1.507 124.363 122.820 0.059 0.000 2.286 154 A HA 0.677 4.997 4.320 -0.000 0.000 0.286 154 A C 0.448 178.072 177.584 0.067 0.000 1.097 154 A CA -0.291 51.778 52.037 0.054 0.000 0.821 154 A CB 0.230 19.254 19.000 0.039 0.000 1.076 154 A HN 0.801 nan 8.150 nan 0.000 0.490 155 T N 0.779 115.378 114.554 0.075 0.000 2.897 155 T HA 0.398 4.748 4.350 -0.000 0.000 0.294 155 T C -0.256 174.327 174.700 -0.195 0.000 1.004 155 T CA 0.198 62.314 62.100 0.027 0.000 1.106 155 T CB -0.005 68.952 68.868 0.149 0.000 0.949 155 T HN 0.656 nan 8.240 nan 0.000 0.520 156 C N 3.119 122.111 119.300 -0.512 0.000 2.411 156 C HA 0.716 5.176 4.460 -0.000 0.000 0.330 156 C C 0.066 174.651 174.990 -0.675 0.000 1.224 156 C CA -0.877 57.721 59.018 -0.699 0.000 1.770 156 C CB 0.873 27.865 27.740 -1.247 0.000 2.297 156 C HN 0.636 nan 8.230 nan 0.000 0.507 157 V N 3.315 122.978 119.914 -0.417 0.000 2.459 157 V HA 0.796 4.916 4.120 -0.000 0.000 0.295 157 V C 0.117 176.191 176.094 -0.034 0.000 1.029 157 V CA 0.039 62.160 62.300 -0.298 0.000 0.874 157 V CB 1.617 33.118 31.823 -0.535 0.000 0.985 157 V HN 1.097 nan 8.190 nan 0.000 0.438 158 S N 2.131 117.903 115.700 0.120 0.000 2.685 158 S HA 0.396 4.866 4.470 -0.000 0.000 0.282 158 S C 0.754 175.580 174.600 0.376 0.000 1.159 158 S CA -0.546 57.812 58.200 0.262 0.000 0.833 158 S CB 1.438 64.845 63.200 0.344 0.000 1.151 158 S HN 0.770 nan 8.310 nan 0.000 0.485 159 H N 0.555 119.811 119.070 0.310 0.000 2.422 159 H HA -0.019 4.537 4.556 -0.000 0.000 0.298 159 H C 1.950 177.683 175.328 0.676 0.000 1.098 159 H CA 1.925 58.244 56.048 0.451 0.000 1.315 159 H CB 0.089 29.978 29.762 0.213 0.000 1.382 159 H HN 0.643 nan 8.280 nan 0.000 0.523 160 R N -0.163 120.592 120.500 0.424 0.000 2.115 160 R HA 0.009 4.349 4.340 -0.000 0.000 0.230 160 R C 0.671 176.881 176.300 -0.149 0.000 1.111 160 R CA 0.888 57.097 56.100 0.181 0.000 0.976 160 R CB 0.252 30.551 30.300 -0.001 0.000 0.870 160 R HN 0.519 nan 8.270 nan 0.000 0.445 161 G N -1.715 106.957 108.800 -0.212 0.000 2.332 161 G HA2 0.082 4.042 3.960 -0.000 0.000 0.265 161 G HA3 0.082 4.042 3.960 -0.000 0.000 0.265 161 G C -1.781 172.830 174.900 -0.482 0.000 1.329 161 G CA -0.933 43.524 45.100 -1.073 0.000 0.949 161 G HN 0.022 nan 8.290 nan 0.000 0.476 162 L N 0.880 121.721 121.223 -0.637 0.000 2.322 162 L HA 0.809 5.149 4.340 -0.000 0.000 0.281 162 L C -0.271 176.134 176.870 -0.775 0.000 1.014 162 L CA -1.006 53.428 54.840 -0.676 0.000 0.815 162 L CB 1.545 43.094 42.059 -0.849 0.000 1.247 162 L HN 0.868 nan 8.230 nan 0.000 0.421 163 Y N 1.671 121.522 120.300 -0.747 0.000 2.625 163 Y HA 0.736 5.286 4.550 -0.000 0.000 0.338 163 Y C -1.318 174.501 175.900 -0.136 0.000 1.123 163 Y CA -1.598 56.112 58.100 -0.650 0.000 1.046 163 Y CB 1.415 39.023 38.460 -1.420 0.000 1.299 163 Y HN 0.488 nan 8.280 nan 0.000 0.464 164 Y N -0.767 119.529 120.300 -0.007 0.000 2.545 164 Y HA 0.785 5.335 4.550 -0.000 0.000 0.348 164 Y C -1.716 174.206 175.900 0.038 0.000 1.002 164 Y CA -1.927 56.167 58.100 -0.011 0.000 1.039 164 Y CB 1.519 40.023 38.460 0.074 0.000 1.271 164 Y HN 0.526 nan 8.280 nan 0.000 0.467 165 V N 3.600 123.541 119.914 0.045 0.000 2.389 165 V HA 0.188 4.308 4.120 -0.000 0.000 0.264 165 V C -0.098 175.935 176.094 -0.101 0.000 1.049 165 V CA -0.498 61.784 62.300 -0.029 0.000 0.932 165 V CB 0.491 32.358 31.823 0.072 0.000 1.011 165 V HN 0.737 nan 8.190 nan 0.000 0.475 166 K N 4.782 124.986 120.400 -0.326 0.000 2.347 166 K HA 0.308 4.628 4.320 -0.000 0.000 0.262 166 K C 0.197 176.701 176.600 -0.160 0.000 1.052 166 K CA -0.324 55.631 56.287 -0.554 0.000 0.946 166 K CB 0.228 32.306 32.500 -0.702 0.000 1.220 166 K HN 0.769 nan 8.250 nan 0.000 0.450 167 E N 2.551 122.788 120.200 0.062 0.000 2.252 167 E HA -0.262 4.088 4.350 -0.000 0.000 0.218 167 E C 0.465 177.118 176.600 0.088 0.000 1.253 167 E CA 0.580 57.059 56.400 0.131 0.000 0.705 167 E CB -1.377 28.393 29.700 0.116 0.000 1.172 167 E HN 1.180 nan 8.360 nan 0.000 0.369 168 G N -0.445 108.406 108.800 0.086 0.000 2.179 168 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.260 168 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.260 168 G C -0.281 174.665 174.900 0.078 0.000 0.977 168 G CA 0.567 45.712 45.100 0.075 0.000 0.641 168 G HN 0.475 nan 8.290 nan 0.000 0.533 169 Y N 1.619 121.864 120.300 -0.091 0.000 2.328 169 Y HA 0.614 5.164 4.550 -0.000 0.000 0.336 169 Y C -0.050 175.735 175.900 -0.192 0.000 0.960 169 Y CA -1.509 56.516 58.100 -0.125 0.000 1.134 169 Y CB 0.942 39.326 38.460 -0.126 0.000 1.166 169 Y HN 0.071 nan 8.280 nan 0.000 0.464 170 N N 4.253 122.572 118.700 -0.635 0.000 2.423 170 N HA 0.041 4.781 4.740 -0.000 0.000 0.275 170 N C -0.857 174.313 175.510 -0.568 0.000 1.283 170 N CA 0.461 53.145 53.050 -0.610 0.000 0.932 170 N CB 0.536 38.531 38.487 -0.821 0.000 1.185 170 N HN 0.533 nan 8.380 nan 0.000 0.483 171 T N 3.698 117.985 114.554 -0.445 0.000 2.801 171 T HA 0.313 4.663 4.350 -0.000 0.000 0.306 171 T C 0.113 174.678 174.700 -0.226 0.000 1.020 171 T CA -0.421 61.492 62.100 -0.313 0.000 0.948 171 T CB -0.155 68.369 68.868 -0.574 0.000 0.962 171 T HN 0.154 nan 8.240 nan 0.000 0.465 172 F N 3.531 123.414 119.950 -0.111 0.000 2.467 172 F HA 0.240 4.767 4.527 -0.000 0.000 0.362 172 F C 1.153 176.962 175.800 0.016 0.000 1.090 172 F CA -0.690 57.253 58.000 -0.094 0.000 1.202 172 F CB 0.501 39.385 39.000 -0.193 0.000 1.113 172 F HN 0.680 nan 8.300 nan 0.000 0.541 173 Y N 1.366 121.757 120.300 0.151 0.000 2.462 173 Y HA 0.497 5.047 4.550 -0.000 0.000 0.253 173 Y C -0.090 175.849 175.900 0.066 0.000 1.095 173 Y CA -0.399 57.783 58.100 0.136 0.000 1.283 173 Y CB 0.164 38.742 38.460 0.197 0.000 1.138 173 Y HN 0.108 nan 8.280 nan 0.000 0.522 174 I N 2.389 122.809 120.570 -0.249 0.000 2.466 174 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 174 I C -0.997 174.868 176.117 -0.421 0.000 1.026 174 I CA -1.149 59.964 61.300 -0.312 0.000 1.078 174 I CB 1.853 39.544 38.000 -0.516 0.000 1.249 174 I HN 0.188 nan 8.210 nan 0.000 0.429 175 E N 5.350 125.347 120.200 -0.337 0.000 2.114 175 E HA 0.351 4.701 4.350 -0.000 0.000 0.266 175 E C 0.220 176.594 176.600 -0.377 0.000 0.896 175 E CA -0.360 55.795 56.400 -0.407 0.000 0.750 175 E CB 1.432 30.960 29.700 -0.286 0.000 1.121 175 E HN 0.444 nan 8.360 nan 0.000 0.413 176 F N 2.004 121.691 119.950 -0.439 0.000 2.365 176 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 176 F C 2.397 177.622 175.800 -0.959 0.000 1.090 176 F CA 0.427 57.989 58.000 -0.729 0.000 1.408 176 F CB 0.128 38.455 39.000 -1.121 0.000 1.060 176 F HN 0.392 nan 8.300 nan 0.000 0.534 177 K N 0.848 120.944 120.400 -0.507 0.000 2.057 177 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 177 K C 2.358 178.860 176.600 -0.162 0.000 1.049 177 K CA 1.691 57.837 56.287 -0.234 0.000 0.931 177 K CB -0.175 32.352 32.500 0.044 0.000 0.714 177 K HN 0.244 nan 8.250 nan 0.000 0.440 178 S N 0.380 115.984 115.700 -0.160 0.000 2.387 178 S HA -0.086 4.384 4.470 -0.000 0.000 0.226 178 S C 1.666 176.180 174.600 -0.144 0.000 1.026 178 S CA 0.733 58.862 58.200 -0.119 0.000 0.972 178 S CB -0.158 62.984 63.200 -0.098 0.000 0.814 178 S HN 0.250 nan 8.310 nan 0.000 0.477 179 E N 0.743 120.843 120.200 -0.168 0.000 2.110 179 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 179 E C 2.353 178.654 176.600 -0.498 0.000 0.988 179 E CA 0.993 57.270 56.400 -0.206 0.000 0.804 179 E CB -0.984 28.723 29.700 0.011 0.000 0.745 179 E HN 0.666 nan 8.360 nan 0.000 0.458 180 C N 1.434 120.412 119.300 -0.538 0.000 2.422 180 C HA -0.101 4.359 4.460 -0.000 0.000 0.279 180 C C 2.277 177.184 174.990 -0.138 0.000 1.305 180 C CA 0.764 59.538 59.018 -0.407 0.000 1.757 180 C CB -0.828 26.936 27.740 0.041 0.000 1.962 180 C HN 0.410 nan 8.230 nan 0.000 0.499 181 E N 0.047 120.173 120.200 -0.124 0.000 2.333 181 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 181 E C 1.914 178.430 176.600 -0.141 0.000 1.007 181 E CA 0.960 57.312 56.400 -0.081 0.000 0.845 181 E CB -0.035 29.624 29.700 -0.068 0.000 0.766 181 E HN 0.683 nan 8.360 nan 0.000 0.507 182 K N -0.635 119.604 120.400 -0.268 0.000 2.400 182 K HA 0.010 4.330 4.320 -0.000 0.000 0.194 182 K C 0.469 176.688 176.600 -0.636 0.000 1.033 182 K CA 0.545 56.556 56.287 -0.459 0.000 1.021 182 K CB 0.322 32.454 32.500 -0.614 0.000 0.808 182 K HN 0.116 nan 8.250 nan 0.000 0.505 183 Y N -1.104 119.104 120.300 -0.153 0.000 2.698 183 Y HA 0.231 4.781 4.550 -0.000 0.000 0.185 183 Y C 2.346 178.237 175.900 -0.015 0.000 1.078 183 Y CA -0.231 57.824 58.100 -0.075 0.000 1.571 183 Y CB -0.611 37.801 38.460 -0.080 0.000 1.086 183 Y HN -0.155 nan 8.280 nan 0.000 0.487 184 G N -0.461 108.482 108.800 0.239 0.000 2.511 184 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 184 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 184 G C 0.466 175.440 174.900 0.123 0.000 1.133 184 G CA 0.711 45.907 45.100 0.159 0.000 0.792 184 G HN 0.691 nan 8.290 nan 0.000 0.539 185 N N -0.158 118.618 118.700 0.128 0.000 2.725 185 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 185 N C 1.383 176.977 175.510 0.139 0.000 1.103 185 N CA 0.680 53.795 53.050 0.109 0.000 0.707 185 N CB -0.983 37.538 38.487 0.056 0.000 1.043 185 N HN 0.470 nan 8.380 nan 0.000 0.553 186 T N -3.688 110.977 114.554 0.184 0.000 3.067 186 T HA 0.263 4.613 4.350 -0.000 0.000 0.261 186 T C 1.613 176.426 174.700 0.187 0.000 1.110 186 T CA 1.353 63.551 62.100 0.163 0.000 1.113 186 T CB 0.250 69.212 68.868 0.156 0.000 0.917 186 T HN 0.725 nan 8.240 nan 0.000 0.499 187 G N 1.594 110.576 108.800 0.303 0.000 2.148 187 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 187 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 187 G C 0.199 175.218 174.900 0.199 0.000 0.981 187 G CA 0.492 45.816 45.100 0.373 0.000 0.670 187 G HN 1.262 nan 8.290 nan 0.000 0.528 188 T N -2.151 112.557 114.554 0.256 0.000 2.863 188 T HA 0.755 5.105 4.350 -0.000 0.000 0.285 188 T C -0.474 174.421 174.700 0.325 0.000 1.009 188 T CA -0.153 61.968 62.100 0.036 0.000 0.989 188 T CB 2.334 71.222 68.868 0.033 0.000 1.004 188 T HN 1.643 nan 8.240 nan 0.000 0.455 189 W N 0.364 121.746 121.300 0.137 0.000 3.059 189 W HA 0.755 5.415 4.660 -0.000 0.000 0.329 189 W C -1.664 174.834 176.519 -0.034 0.000 1.246 189 W CA -1.022 56.307 57.345 -0.028 0.000 1.190 189 W CB 1.015 30.348 29.460 -0.212 0.000 1.423 189 W HN 0.854 nan 8.180 nan 0.000 0.571 190 E N 1.262 121.518 120.200 0.093 0.000 2.199 190 E HA 0.574 4.924 4.350 -0.000 0.000 0.265 190 E C -1.718 174.805 176.600 -0.128 0.000 0.882 190 E CA -0.923 55.471 56.400 -0.011 0.000 0.759 190 E CB 2.224 31.921 29.700 -0.006 0.000 1.148 190 E HN 0.430 nan 8.360 nan 0.000 0.412 191 V N 5.189 125.016 119.914 -0.145 0.000 2.370 191 V HA 0.278 4.398 4.120 -0.000 0.000 0.283 191 V C -0.484 175.479 176.094 -0.217 0.000 1.023 191 V CA -0.705 61.493 62.300 -0.170 0.000 0.857 191 V CB 1.261 33.089 31.823 0.008 0.000 0.985 191 V HN 0.675 nan 8.190 nan 0.000 0.443 192 H N 5.019 124.131 119.070 0.070 0.000 2.511 192 H HA 0.450 5.006 4.556 -0.000 0.000 0.328 192 H C -1.212 174.248 175.328 0.221 0.000 1.044 192 H CA -0.357 55.769 56.048 0.131 0.000 1.212 192 H CB 1.958 31.789 29.762 0.114 0.000 1.428 192 H HN 0.654 nan 8.280 nan 0.000 0.483 193 F N 2.222 122.255 119.950 0.137 0.000 2.612 193 F HA 0.379 4.906 4.527 -0.000 0.000 0.332 193 F C 0.781 176.628 175.800 0.078 0.000 1.167 193 F CA 0.350 58.404 58.000 0.091 0.000 0.970 193 F CB 0.720 39.765 39.000 0.076 0.000 1.234 193 F HN 0.826 nan 8.300 nan 0.000 0.453 194 G N 5.286 113.930 108.800 -0.260 0.000 2.574 194 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.301 194 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.301 194 G C 0.442 175.299 174.900 -0.072 0.000 1.166 194 G CA 0.702 45.647 45.100 -0.259 0.000 0.971 194 G HN 0.757 nan 8.290 nan 0.000 0.542 195 N N 0.859 119.527 118.700 -0.055 0.000 2.205 195 N HA 0.137 4.877 4.740 -0.000 0.000 0.201 195 N C 0.280 175.823 175.510 0.055 0.000 1.128 195 N CA -0.147 52.907 53.050 0.007 0.000 0.867 195 N CB 0.086 38.566 38.487 -0.012 0.000 0.996 195 N HN 0.427 nan 8.380 nan 0.000 0.503 196 N N -0.225 118.512 118.700 0.062 0.000 2.483 196 N HA 0.142 4.882 4.740 -0.000 0.000 0.269 196 N C 0.361 175.959 175.510 0.146 0.000 1.209 196 N CA -0.314 52.794 53.050 0.098 0.000 0.969 196 N CB 1.538 40.088 38.487 0.105 0.000 1.173 196 N HN -0.180 nan 8.380 nan 0.000 0.475 197 V N 0.526 120.499 119.914 0.098 0.000 6.766 197 V HA 0.438 4.558 4.120 -0.000 0.000 0.251 197 V C 0.909 177.027 176.094 0.040 0.000 1.654 197 V CA -0.323 61.992 62.300 0.025 0.000 0.631 197 V CB -0.214 31.609 31.823 0.000 0.000 1.566 197 V HN 0.538 nan 8.190 nan 0.000 0.354 198 I N -1.676 118.910 120.570 0.026 0.000 4.120 198 I HA 0.380 4.550 4.170 -0.000 0.000 0.239 198 I C -0.297 175.865 176.117 0.076 0.000 1.195 198 I CA -0.485 60.865 61.300 0.083 0.000 1.348 198 I CB 1.433 39.492 38.000 0.099 0.000 1.409 198 I HN 0.677 nan 8.210 nan 0.000 0.474 199 D N 0.000 120.437 120.400 0.062 0.000 6.856 199 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 199 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 199 D CB 0.000 40.727 40.800 -0.122 0.000 0.688 199 D HN 0.000 nan 8.370 nan 0.000 0.683