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 1xs0_1_C DATA FIRST_RESID 3 DATA SEQUENCE DLTISSLAKG ETTKAAFNQM VQGHKLPAWV MKGGTYTPAQ TVTLGDETYQ DATA SEQUENCE VMSAcKPHDc GSQRIAVMWS EKSNQMTGLF STIDEKTSQE KLTWLNVNDA DATA SEQUENCE LSIDGKTVLF AALTGSLENH PDGFNFRSH 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.231 176.300 -0.115 0.000 2.045 3 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 3 D CB 0.000 40.777 40.800 -0.039 0.000 0.688 4 L N 1.702 122.882 121.223 -0.073 0.000 2.325 4 L HA 0.715 5.056 4.340 0.002 0.000 0.284 4 L C -0.239 176.536 176.870 -0.158 0.000 1.089 4 L CA 0.783 55.572 54.840 -0.086 0.000 0.836 4 L CB 0.432 42.518 42.059 0.045 0.000 1.184 4 L HN 0.485 nan 8.230 nan 0.000 0.444 5 T N 1.131 115.532 114.554 -0.255 0.000 2.787 5 T HA 0.440 4.791 4.350 0.002 0.000 0.297 5 T C 1.232 175.793 174.700 -0.231 0.000 1.221 5 T CA -0.688 61.222 62.100 -0.317 0.000 1.006 5 T CB 0.452 68.936 68.868 -0.640 0.000 1.328 5 T HN 0.381 nan 8.240 nan 0.000 0.509 6 I N 0.708 121.194 120.570 -0.141 0.000 2.286 6 I HA -0.152 4.019 4.170 0.002 0.000 0.248 6 I C 2.846 178.818 176.117 -0.241 0.000 1.115 6 I CA 1.478 62.725 61.300 -0.089 0.000 1.392 6 I CB -0.381 37.654 38.000 0.059 0.000 1.065 6 I HN 0.795 nan 8.210 nan 0.000 0.418 7 S N 0.573 116.136 115.700 -0.228 0.000 2.368 7 S HA -0.190 4.281 4.470 0.002 0.000 0.225 7 S C 2.290 176.705 174.600 -0.308 0.000 1.030 7 S CA 1.975 60.016 58.200 -0.265 0.000 0.999 7 S CB -0.254 62.847 63.200 -0.165 0.000 0.844 7 S HN 0.618 nan 8.310 nan 0.000 0.459 8 S N 1.243 116.772 115.700 -0.284 0.000 2.402 8 S HA 0.043 4.514 4.470 0.002 0.000 0.229 8 S C 1.917 176.332 174.600 -0.310 0.000 1.021 8 S CA 0.958 59.002 58.200 -0.261 0.000 0.974 8 S CB -0.745 62.318 63.200 -0.229 0.000 0.800 8 S HN 0.536 nan 8.310 nan 0.000 0.484 9 L N 1.190 122.187 121.223 -0.377 0.000 2.093 9 L HA 0.001 4.342 4.340 0.002 0.000 0.208 9 L C 3.171 179.805 176.870 -0.394 0.000 1.085 9 L CA 1.187 55.775 54.840 -0.420 0.000 0.755 9 L CB -0.776 41.038 42.059 -0.408 0.000 0.904 9 L HN 0.494 nan 8.230 nan 0.000 0.435 10 A N -0.153 122.271 122.820 -0.659 0.000 2.015 10 A HA -0.151 4.170 4.320 0.002 0.000 0.219 10 A C 2.155 179.482 177.584 -0.429 0.000 1.163 10 A CA 1.327 52.805 52.037 -0.931 0.000 0.646 10 A CB -0.154 17.983 19.000 -1.438 0.000 0.806 10 A HN 0.365 nan 8.150 nan 0.000 0.448 11 K N -0.540 119.669 120.400 -0.319 0.000 2.354 11 K HA 0.144 4.465 4.320 0.002 0.000 0.194 11 K C 0.944 177.459 176.600 -0.141 0.000 1.038 11 K CA 0.267 56.436 56.287 -0.196 0.000 1.052 11 K CB 0.293 32.690 32.500 -0.172 0.000 0.861 11 K HN 0.353 nan 8.250 nan 0.000 0.535 12 G N 1.761 110.467 108.800 -0.157 0.000 2.380 12 G HA2 -0.109 3.852 3.960 0.002 0.000 0.242 12 G HA3 -0.109 3.852 3.960 0.002 0.000 0.242 12 G C 0.563 175.425 174.900 -0.063 0.000 1.298 12 G CA 0.009 45.043 45.100 -0.110 0.000 0.878 12 G HN 0.064 nan 8.290 nan 0.000 0.542 13 E N 0.560 120.738 120.200 -0.037 0.000 2.085 13 E HA -0.164 4.187 4.350 0.002 0.000 0.194 13 E C 2.609 179.211 176.600 0.003 0.000 0.994 13 E CA 2.105 58.496 56.400 -0.015 0.000 0.801 13 E CB -0.054 29.642 29.700 -0.006 0.000 0.743 13 E HN 0.557 nan 8.360 nan 0.000 0.453 14 T N -3.392 111.173 114.554 0.017 0.000 3.122 14 T HA 0.105 4.456 4.350 0.002 0.000 0.250 14 T C 1.241 175.980 174.700 0.064 0.000 1.067 14 T CA 0.625 62.753 62.100 0.048 0.000 0.966 14 T CB 0.084 68.996 68.868 0.073 0.000 1.002 14 T HN 0.192 nan 8.240 nan 0.000 0.542 15 T N -0.953 113.613 114.554 0.019 0.000 2.958 15 T HA 0.199 4.550 4.350 0.002 0.000 0.256 15 T C 1.719 176.433 174.700 0.023 0.000 0.983 15 T CA -0.157 61.948 62.100 0.009 0.000 0.924 15 T CB 0.025 68.804 68.868 -0.148 0.000 1.136 15 T HN 0.472 nan 8.240 nan 0.000 0.506 16 K N 2.166 122.566 120.400 0.000 0.000 2.097 16 K HA 0.136 4.457 4.320 0.002 0.000 0.206 16 K C 2.395 179.050 176.600 0.091 0.000 1.049 16 K CA 1.356 57.658 56.287 0.025 0.000 0.933 16 K CB -0.617 31.866 32.500 -0.028 0.000 0.717 16 K HN 0.314 nan 8.250 nan 0.000 0.442 17 A N 1.643 124.503 122.820 0.065 0.000 1.929 17 A HA 0.090 4.411 4.320 0.002 0.000 0.216 17 A C 2.458 180.088 177.584 0.077 0.000 1.176 17 A CA 1.389 53.464 52.037 0.064 0.000 0.628 17 A CB -0.608 18.419 19.000 0.045 0.000 0.816 17 A HN 0.494 nan 8.150 nan 0.000 0.444 18 A N -1.206 121.669 122.820 0.091 0.000 1.930 18 A HA -0.004 4.317 4.320 0.002 0.000 0.217 18 A C 2.023 179.648 177.584 0.069 0.000 1.175 18 A CA 1.439 53.528 52.037 0.087 0.000 0.627 18 A CB -0.658 18.416 19.000 0.122 0.000 0.815 18 A HN 0.656 nan 8.150 nan 0.000 0.443 19 F N 1.332 121.267 119.950 -0.025 0.000 2.146 19 F HA -0.167 4.361 4.527 0.002 0.000 0.298 19 F C 2.010 177.790 175.800 -0.033 0.000 1.096 19 F CA 1.890 59.863 58.000 -0.045 0.000 1.275 19 F CB -0.141 38.804 39.000 -0.090 0.000 1.008 19 F HN 0.191 nan 8.300 nan 0.000 0.480 20 N N 0.476 119.286 118.700 0.183 0.000 2.223 20 N HA -0.209 4.532 4.740 0.002 0.000 0.185 20 N C 1.763 177.254 175.510 -0.032 0.000 1.016 20 N CA 1.268 54.368 53.050 0.085 0.000 0.863 20 N CB -0.527 38.019 38.487 0.100 0.000 0.983 20 N HN 0.406 nan 8.380 nan 0.000 0.429 21 Q N 0.948 120.733 119.800 -0.026 0.000 2.046 21 Q HA 0.019 4.360 4.340 0.002 0.000 0.200 21 Q C 2.086 178.051 176.000 -0.060 0.000 0.975 21 Q CA 1.170 56.956 55.803 -0.029 0.000 0.836 21 Q CB -0.314 28.424 28.738 -0.001 0.000 0.896 21 Q HN 0.379 nan 8.270 nan 0.000 0.428 22 M N -0.356 119.171 119.600 -0.122 0.000 2.108 22 M HA -0.144 4.337 4.480 0.002 0.000 0.261 22 M C 1.492 177.719 176.300 -0.122 0.000 1.066 22 M CA 2.064 57.279 55.300 -0.142 0.000 1.107 22 M CB -0.020 32.425 32.600 -0.258 0.000 1.356 22 M HN 0.223 nan 8.290 nan 0.000 0.406 23 V N -1.268 118.498 119.914 -0.246 0.000 3.649 23 V HA 0.089 4.210 4.120 0.002 0.000 0.275 23 V C 0.848 176.937 176.094 -0.009 0.000 1.281 23 V CA -0.109 62.118 62.300 -0.121 0.000 1.143 23 V CB -1.376 30.279 31.823 -0.280 0.000 0.892 23 V HN 0.536 nan 8.190 nan 0.000 0.441 24 Q N 1.497 121.270 119.800 -0.045 0.000 2.255 24 Q HA 0.376 4.717 4.340 0.002 0.000 0.280 24 Q C 1.301 177.186 176.000 -0.192 0.000 1.068 24 Q CA 1.137 56.889 55.803 -0.084 0.000 0.911 24 Q CB 0.097 28.796 28.738 -0.066 0.000 1.157 24 Q HN 0.940 nan 8.270 nan 0.000 0.380 25 G N 3.713 112.404 108.800 -0.181 0.000 2.176 25 G HA2 -0.260 3.702 3.960 0.002 0.000 0.253 25 G HA3 -0.260 3.702 3.960 0.002 0.000 0.253 25 G C 0.445 175.159 174.900 -0.310 0.000 0.979 25 G CA 0.297 45.251 45.100 -0.243 0.000 0.641 25 G HN 0.847 nan 8.290 nan 0.000 0.530 26 H N 1.200 120.209 119.070 -0.102 0.000 2.553 26 H HA 0.079 4.636 4.556 0.002 0.000 0.265 26 H C 1.640 176.868 175.328 -0.166 0.000 0.964 26 H CA 1.175 57.145 56.048 -0.129 0.000 1.156 26 H CB 0.299 29.963 29.762 -0.163 0.000 1.411 26 H HN 0.811 nan 8.280 nan 0.000 0.558 27 K N 0.635 120.996 120.400 -0.065 0.000 3.451 27 K HA -0.188 4.133 4.320 0.002 0.000 0.273 27 K C -0.796 175.687 176.600 -0.195 0.000 0.944 27 K CA 0.346 56.572 56.287 -0.103 0.000 0.734 27 K CB -2.540 29.919 32.500 -0.068 0.000 1.437 27 K HN 0.277 nan 8.250 nan 0.000 0.454 28 L N 1.094 122.146 121.223 -0.285 0.000 2.399 28 L HA 0.439 4.780 4.340 0.002 0.000 0.266 28 L C -1.051 175.582 176.870 -0.396 0.000 1.114 28 L CA -2.294 52.233 54.840 -0.521 0.000 0.804 28 L CB 0.159 41.839 42.059 -0.632 0.000 1.146 28 L HN 0.240 nan 8.230 nan 0.000 0.451 29 P HA 0.025 nan 4.420 nan 0.000 0.269 29 P C 0.200 177.271 177.300 -0.381 0.000 1.215 29 P CA -0.263 62.649 63.100 -0.314 0.000 0.780 29 P CB 0.836 32.415 31.700 -0.202 0.000 0.898 30 A N 3.256 125.986 122.820 -0.149 0.000 1.978 30 A HA -0.162 4.159 4.320 0.002 0.000 0.220 30 A C 2.007 179.556 177.584 -0.059 0.000 1.170 30 A CA 1.502 53.490 52.037 -0.082 0.000 0.636 30 A CB -1.544 17.465 19.000 0.014 0.000 0.810 30 A HN 0.866 nan 8.150 nan 0.000 0.448 31 W N -0.076 121.242 121.300 0.029 0.000 2.387 31 W HA -0.094 4.567 4.660 0.002 0.000 0.272 31 W C 1.251 177.792 176.519 0.037 0.000 1.224 31 W CA 1.134 58.498 57.345 0.031 0.000 1.210 31 W CB -1.121 28.364 29.460 0.042 0.000 1.125 31 W HN 0.125 nan 8.180 nan 0.000 0.572 32 V N 2.737 122.295 119.914 -0.594 0.000 2.255 32 V HA -0.379 3.742 4.120 0.002 0.000 0.247 32 V C 2.773 178.791 176.094 -0.126 0.000 1.051 32 V CA 2.882 64.896 62.300 -0.476 0.000 1.018 32 V CB -0.888 30.587 31.823 -0.581 0.000 0.641 32 V HN 0.282 nan 8.190 nan 0.000 0.445 33 M N -0.042 119.469 119.600 -0.148 0.000 2.394 33 M HA -0.105 4.376 4.480 0.002 0.000 0.264 33 M C 1.494 177.711 176.300 -0.138 0.000 1.073 33 M CA 1.687 56.864 55.300 -0.205 0.000 1.111 33 M CB -0.008 32.479 32.600 -0.189 0.000 1.401 33 M HN 0.562 nan 8.290 nan 0.000 0.448 34 K N -1.873 118.509 120.400 -0.031 0.000 4.260 34 K HA 0.442 4.763 4.320 0.002 0.000 0.295 34 K C 1.359 178.005 176.600 0.077 0.000 1.029 34 K CA 0.170 56.460 56.287 0.005 0.000 1.752 34 K CB -1.037 31.467 32.500 0.007 0.000 3.226 34 K HN -0.126 nan 8.250 nan 0.000 0.891 35 G N 1.042 109.903 108.800 0.100 0.000 2.780 35 G HA2 0.076 4.037 3.960 0.002 0.000 0.205 35 G HA3 0.076 4.037 3.960 0.002 0.000 0.205 35 G C 0.601 175.586 174.900 0.141 0.000 1.158 35 G CA 0.232 45.398 45.100 0.110 0.000 0.812 35 G HN 0.566 nan 8.290 nan 0.000 0.521 36 G N -0.849 108.097 108.800 0.243 0.000 2.684 36 G HA2 0.398 4.359 3.960 0.002 0.000 0.255 36 G HA3 0.398 4.359 3.960 0.002 0.000 0.255 36 G C -0.206 174.771 174.900 0.127 0.000 1.219 36 G CA -0.131 45.127 45.100 0.262 0.000 0.901 36 G HN 0.141 nan 8.290 nan 0.000 0.548 37 T N 0.409 114.966 114.554 0.006 0.000 2.867 37 T HA 0.542 4.893 4.350 0.002 0.000 0.282 37 T C -0.804 173.935 174.700 0.064 0.000 1.000 37 T CA 0.055 62.132 62.100 -0.039 0.000 1.042 37 T CB 0.970 69.726 68.868 -0.187 0.000 0.973 37 T HN 0.548 nan 8.240 nan 0.000 0.465 38 Y N -0.611 119.672 120.300 -0.029 0.000 2.605 38 Y HA 0.788 5.339 4.550 0.002 0.000 0.343 38 Y C -0.520 175.370 175.900 -0.018 0.000 1.036 38 Y CA -1.158 56.938 58.100 -0.006 0.000 1.065 38 Y CB 0.804 39.275 38.460 0.018 0.000 1.288 38 Y HN 0.419 nan 8.280 nan 0.000 0.481 39 T N 4.569 119.223 114.554 0.167 0.000 2.829 39 T HA 0.412 4.763 4.350 0.002 0.000 0.282 39 T C -2.739 172.109 174.700 0.245 0.000 0.990 39 T CA -1.472 60.676 62.100 0.080 0.000 1.028 39 T CB 1.151 70.043 68.868 0.040 0.000 0.951 39 T HN 0.504 nan 8.240 nan 0.000 0.460 40 P HA 0.191 nan 4.420 nan 0.000 0.266 40 P C -0.464 176.924 177.300 0.146 0.000 1.195 40 P CA -0.379 62.844 63.100 0.206 0.000 0.768 40 P CB 0.318 32.090 31.700 0.121 0.000 0.838 41 A N 3.930 126.833 122.820 0.139 0.000 2.520 41 A HA 0.155 4.476 4.320 0.002 0.000 0.235 41 A C 0.407 178.052 177.584 0.102 0.000 1.065 41 A CA 0.186 52.294 52.037 0.119 0.000 0.764 41 A CB -0.172 18.904 19.000 0.126 0.000 1.002 41 A HN 0.530 nan 8.150 nan 0.000 0.502 42 Q N 0.486 120.344 119.800 0.098 0.000 2.413 42 Q HA 0.496 4.837 4.340 0.002 0.000 0.276 42 Q C -0.948 175.111 176.000 0.099 0.000 1.099 42 Q CA -0.481 55.374 55.803 0.085 0.000 0.814 42 Q CB 1.811 30.591 28.738 0.070 0.000 1.379 42 Q HN 0.682 nan 8.270 nan 0.000 0.436 43 T N 0.994 115.601 114.554 0.087 0.000 2.767 43 T HA 0.575 4.926 4.350 0.002 0.000 0.288 43 T C -0.218 174.539 174.700 0.095 0.000 0.963 43 T CA -0.428 61.725 62.100 0.089 0.000 1.019 43 T CB 0.835 69.740 68.868 0.061 0.000 0.923 43 T HN 0.255 nan 8.240 nan 0.000 0.468 44 V N 3.149 123.140 119.914 0.129 0.000 2.709 44 V HA 0.514 4.635 4.120 0.002 0.000 0.308 44 V C -0.082 176.124 176.094 0.185 0.000 1.062 44 V CA -0.914 61.468 62.300 0.136 0.000 0.901 44 V CB 2.428 34.340 31.823 0.149 0.000 1.003 44 V HN 0.939 nan 8.190 nan 0.000 0.425 45 T N 5.962 120.589 114.554 0.123 0.000 2.770 45 T HA 0.647 4.998 4.350 0.002 0.000 0.283 45 T C -0.488 174.317 174.700 0.174 0.000 0.988 45 T CA -0.270 61.910 62.100 0.133 0.000 0.957 45 T CB 0.704 69.604 68.868 0.053 0.000 0.930 45 T HN 0.376 nan 8.240 nan 0.000 0.443 46 L N 3.575 124.960 121.223 0.270 0.000 2.316 46 L HA 0.571 4.912 4.340 0.002 0.000 0.280 46 L C 1.244 178.226 176.870 0.186 0.000 1.006 46 L CA -0.461 54.543 54.840 0.273 0.000 0.836 46 L CB 0.864 43.099 42.059 0.295 0.000 1.221 46 L HN 0.980 nan 8.230 nan 0.000 0.418 47 G N 3.307 112.177 108.800 0.117 0.000 2.557 47 G HA2 -0.365 3.596 3.960 0.002 0.000 0.292 47 G HA3 -0.365 3.596 3.960 0.002 0.000 0.292 47 G C 0.527 175.432 174.900 0.009 0.000 1.162 47 G CA 0.494 45.621 45.100 0.044 0.000 0.964 47 G HN 0.771 nan 8.290 nan 0.000 0.541 48 D N 0.972 121.384 120.400 0.020 0.000 2.355 48 D HA 0.184 4.825 4.640 0.002 0.000 0.206 48 D C 0.616 176.903 176.300 -0.022 0.000 1.010 48 D CA 0.677 54.677 54.000 0.000 0.000 0.875 48 D CB 0.156 40.957 40.800 0.002 0.000 0.966 48 D HN 0.459 nan 8.370 nan 0.000 0.512 49 E N 0.589 120.779 120.200 -0.016 0.000 2.214 49 E HA 0.432 4.783 4.350 0.002 0.000 0.274 49 E C -0.538 175.924 176.600 -0.230 0.000 0.977 49 E CA -0.299 56.000 56.400 -0.168 0.000 0.827 49 E CB 1.945 31.506 29.700 -0.232 0.000 1.130 49 E HN -0.098 nan 8.360 nan 0.000 0.394 50 T N 2.335 116.632 114.554 -0.428 0.000 2.829 50 T HA 0.569 4.920 4.350 0.002 0.000 0.280 50 T C -0.979 173.408 174.700 -0.522 0.000 0.999 50 T CA -0.468 61.457 62.100 -0.292 0.000 0.983 50 T CB 0.306 69.086 68.868 -0.147 0.000 0.968 50 T HN 0.200 nan 8.240 nan 0.000 0.446 51 Y N 0.630 120.925 120.300 -0.008 0.000 2.576 51 Y HA 0.510 5.061 4.550 0.001 0.000 0.346 51 Y C 0.139 176.061 175.900 0.036 0.000 1.018 51 Y CA -1.377 56.721 58.100 -0.003 0.000 1.050 51 Y CB 1.333 39.819 38.460 0.043 0.000 1.280 51 Y HN 0.269 nan 8.280 nan 0.000 0.474 52 Q N 1.716 121.658 119.800 0.237 0.000 2.278 52 Q HA 0.488 4.830 4.340 0.002 0.000 0.257 52 Q C -1.075 175.083 176.000 0.262 0.000 0.928 52 Q CA -0.531 55.413 55.803 0.234 0.000 0.932 52 Q CB 2.031 30.955 28.738 0.310 0.000 1.221 52 Q HN 0.509 nan 8.270 nan 0.000 0.434 53 V N 5.035 125.061 119.914 0.186 0.000 2.417 53 V HA 0.560 4.681 4.120 0.002 0.000 0.291 53 V C 0.153 176.320 176.094 0.121 0.000 1.024 53 V CA -0.578 61.808 62.300 0.144 0.000 0.861 53 V CB 1.329 33.206 31.823 0.091 0.000 0.985 53 V HN 0.729 nan 8.190 nan 0.000 0.436 54 M N 3.303 122.974 119.600 0.118 0.000 2.619 54 M HA 0.937 5.418 4.480 0.002 0.000 0.297 54 M C -0.643 175.714 176.300 0.095 0.000 1.229 54 M CA -0.470 54.894 55.300 0.106 0.000 0.860 54 M CB 2.513 35.173 32.600 0.099 0.000 1.741 54 M HN 0.573 nan 8.290 nan 0.000 0.462 55 S N 0.323 116.087 115.700 0.106 0.000 2.651 55 S HA 1.038 5.509 4.470 0.002 0.000 0.279 55 S C -1.100 173.596 174.600 0.160 0.000 1.148 55 S CA -0.416 57.846 58.200 0.103 0.000 0.837 55 S CB 2.143 65.366 63.200 0.038 0.000 1.138 55 S HN 1.457 nan 8.310 nan 0.000 0.478 56 A N -0.287 122.644 122.820 0.185 0.000 2.610 56 A HA 0.892 5.213 4.320 0.002 0.000 0.291 56 A C -0.483 177.214 177.584 0.189 0.000 1.086 56 A CA -0.414 51.765 52.037 0.237 0.000 0.677 56 A CB 0.693 19.919 19.000 0.376 0.000 1.278 56 A HN 2.282 nan 8.150 nan 0.000 0.414 57 c N -0.521 118.026 118.600 -0.088 0.000 3.323 57 c HA 0.819 5.390 4.570 0.002 0.000 0.324 57 c C -0.299 173.083 174.090 -1.180 0.000 1.428 57 c CA -1.085 54.923 56.329 -0.534 0.000 1.368 57 c CB 1.014 43.328 42.510 -0.327 0.000 1.731 57 c HN 1.140 nan 8.230 nan 0.000 0.455 58 K N 1.661 121.139 120.400 -1.536 0.000 2.412 58 K HA 0.315 4.636 4.320 0.002 0.000 0.284 58 K C -2.363 173.806 176.600 -0.717 0.000 1.046 58 K CA -0.693 54.676 56.287 -1.530 0.000 0.999 58 K CB 0.230 32.062 32.500 -1.113 0.000 0.941 58 K HN 0.435 nan 8.250 nan 0.000 0.474 59 P HA -0.077 nan 4.420 nan 0.000 0.265 59 P C -0.927 176.076 177.300 -0.494 0.000 1.193 59 P CA 0.507 63.286 63.100 -0.535 0.000 0.765 59 P CB 0.355 31.767 31.700 -0.479 0.000 0.823 60 H N -0.412 118.570 119.070 -0.146 0.000 3.631 60 H HA -0.205 4.352 4.556 0.002 0.000 0.202 60 H C -0.006 175.251 175.328 -0.118 0.000 1.029 60 H CA 1.259 57.241 56.048 -0.110 0.000 1.208 60 H CB -1.654 28.061 29.762 -0.077 0.000 1.124 60 H HN 0.487 nan 8.280 nan 0.000 0.329 61 D N -0.377 119.951 120.400 -0.121 0.000 3.216 61 D HA 0.159 4.800 4.640 0.002 0.000 0.348 61 D C 1.127 177.309 176.300 -0.197 0.000 1.407 61 D CA 0.243 54.173 54.000 -0.116 0.000 0.744 61 D CB -0.622 40.125 40.800 -0.088 0.000 1.264 61 D HN 0.293 nan 8.370 nan 0.000 0.543 62 c N -0.382 118.090 118.600 -0.212 0.000 2.422 62 c HA 0.068 4.639 4.570 0.002 0.000 0.279 62 c C 2.489 176.459 174.090 -0.199 0.000 1.305 62 c CA 1.605 57.783 56.329 -0.252 0.000 1.757 62 c CB -1.079 41.298 42.510 -0.222 0.000 1.962 62 c HN 0.560 nan 8.230 nan 0.000 0.499 63 G N -0.989 107.724 108.800 -0.144 0.000 2.813 63 G HA2 0.052 4.013 3.960 0.002 0.000 0.209 63 G HA3 0.052 4.013 3.960 0.002 0.000 0.209 63 G C 1.787 176.620 174.900 -0.113 0.000 1.150 63 G CA 0.878 45.907 45.100 -0.119 0.000 0.785 63 G HN 0.561 nan 8.290 nan 0.000 0.535 64 S N -0.536 115.095 115.700 -0.115 0.000 2.456 64 S HA 0.191 4.662 4.470 0.002 0.000 0.224 64 S C 0.749 175.293 174.600 -0.094 0.000 1.035 64 S CA 0.252 58.400 58.200 -0.086 0.000 0.940 64 S CB 0.286 63.453 63.200 -0.054 0.000 0.799 64 S HN 0.402 nan 8.310 nan 0.000 0.508 65 Q N 1.170 120.895 119.800 -0.124 0.000 2.271 65 Q HA 0.445 4.786 4.340 0.002 0.000 0.268 65 Q C -1.022 174.924 176.000 -0.089 0.000 1.021 65 Q CA -0.652 55.109 55.803 -0.069 0.000 0.802 65 Q CB 2.368 31.247 28.738 0.235 0.000 1.282 65 Q HN 0.255 nan 8.270 nan 0.000 0.431 66 R N 2.318 122.749 120.500 -0.114 0.000 2.734 66 R HA 0.696 5.037 4.340 0.002 0.000 0.271 66 R C -1.580 174.739 176.300 0.031 0.000 1.021 66 R CA -0.765 55.350 56.100 0.026 0.000 0.893 66 R CB 1.709 31.936 30.300 -0.121 0.000 1.244 66 R HN 0.692 nan 8.270 nan 0.000 0.464 67 I N -0.020 120.677 120.570 0.211 0.000 2.827 67 I HA 0.728 4.899 4.170 0.002 0.000 0.298 67 I C -1.540 174.637 176.117 0.101 0.000 1.235 67 I CA -0.754 60.646 61.300 0.168 0.000 1.021 67 I CB 2.435 40.620 38.000 0.309 0.000 1.259 67 I HN 0.994 nan 8.210 nan 0.000 0.427 68 A N 6.010 128.858 122.820 0.047 0.000 2.435 68 A HA 0.868 5.189 4.320 0.002 0.000 0.304 68 A C -1.800 175.823 177.584 0.064 0.000 1.064 68 A CA -0.485 51.579 52.037 0.044 0.000 0.727 68 A CB 1.979 20.979 19.000 -0.001 0.000 1.284 68 A HN 0.431 nan 8.150 nan 0.000 0.415 69 V N 2.457 122.423 119.914 0.088 0.000 2.760 69 V HA 0.492 4.613 4.120 0.002 0.000 0.309 69 V C -0.457 175.721 176.094 0.140 0.000 1.077 69 V CA -0.290 62.075 62.300 0.108 0.000 0.910 69 V CB 2.004 33.901 31.823 0.123 0.000 1.008 69 V HN 0.953 nan 8.190 nan 0.000 0.424 70 M N 4.025 123.712 119.600 0.146 0.000 2.227 70 M HA 0.445 4.926 4.480 0.002 0.000 0.335 70 M C -1.563 174.939 176.300 0.337 0.000 1.053 70 M CA -0.219 55.181 55.300 0.167 0.000 0.973 70 M CB 1.830 34.406 32.600 -0.040 0.000 1.623 70 M HN 0.796 nan 8.290 nan 0.000 0.434 71 W N 3.207 124.625 121.300 0.198 0.000 2.839 71 W HA 0.509 5.170 4.660 0.001 0.000 0.334 71 W C -1.024 175.642 176.519 0.244 0.000 1.064 71 W CA -0.746 56.720 57.345 0.202 0.000 1.236 71 W CB 1.682 31.221 29.460 0.131 0.000 1.405 71 W HN 0.524 nan 8.180 nan 0.000 0.478 72 S N 3.970 119.533 115.700 -0.230 0.000 2.439 72 S HA 0.153 4.624 4.470 0.002 0.000 0.282 72 S C 0.752 174.707 174.600 -1.075 0.000 1.170 72 S CA -0.129 57.766 58.200 -0.509 0.000 1.054 72 S CB 0.777 63.751 63.200 -0.378 0.000 0.956 72 S HN 0.641 nan 8.310 nan 0.000 0.490 73 E N 3.879 123.452 120.200 -1.044 0.000 2.268 73 E HA -0.138 4.213 4.350 0.002 0.000 0.195 73 E C 1.767 178.031 176.600 -0.561 0.000 0.995 73 E CA 0.692 56.408 56.400 -1.140 0.000 0.836 73 E CB 0.066 29.398 29.700 -0.613 0.000 0.763 73 E HN 0.678 nan 8.360 nan 0.000 0.491 74 K N 0.982 121.136 120.400 -0.410 0.000 2.007 74 K HA -0.084 4.237 4.320 0.002 0.000 0.206 74 K C 2.106 178.590 176.600 -0.193 0.000 1.047 74 K CA 1.621 57.761 56.287 -0.245 0.000 0.937 74 K CB 0.062 32.435 32.500 -0.213 0.000 0.718 74 K HN 0.153 nan 8.250 nan 0.000 0.438 75 S N -0.549 115.023 115.700 -0.213 0.000 2.556 75 S HA 0.048 4.519 4.470 0.002 0.000 0.216 75 S C 0.642 175.207 174.600 -0.059 0.000 0.970 75 S CA 0.314 58.447 58.200 -0.111 0.000 0.912 75 S CB -0.136 63.014 63.200 -0.084 0.000 0.790 75 S HN 0.550 nan 8.310 nan 0.000 0.504 76 N N 0.488 119.109 118.700 -0.132 0.000 2.863 76 N HA -0.200 4.541 4.740 0.002 0.000 0.245 76 N C -0.873 174.789 175.510 0.253 0.000 1.001 76 N CA 0.625 53.745 53.050 0.118 0.000 0.901 76 N CB -1.014 37.602 38.487 0.215 0.000 1.124 76 N HN 0.684 nan 8.380 nan 0.000 0.582 77 Q N 0.834 120.706 119.800 0.119 0.000 2.314 77 Q HA 0.396 4.737 4.340 0.002 0.000 0.258 77 Q C -0.095 176.101 176.000 0.328 0.000 0.954 77 Q CA 0.607 56.528 55.803 0.197 0.000 0.890 77 Q CB 1.436 30.264 28.738 0.149 0.000 1.210 77 Q HN 0.274 nan 8.270 nan 0.000 0.410 78 M N 1.699 121.480 119.600 0.301 0.000 2.393 78 M HA 0.429 4.910 4.480 0.002 0.000 0.299 78 M C -1.259 175.136 176.300 0.157 0.000 1.103 78 M CA -0.299 55.178 55.300 0.296 0.000 0.910 78 M CB 2.461 35.223 32.600 0.271 0.000 1.659 78 M HN 0.671 nan 8.290 nan 0.000 0.445 79 T N 2.328 116.960 114.554 0.130 0.000 2.906 79 T HA 0.934 5.285 4.350 0.002 0.000 0.295 79 T C -0.750 173.998 174.700 0.080 0.000 1.075 79 T CA -0.310 61.840 62.100 0.083 0.000 1.005 79 T CB 1.884 70.788 68.868 0.061 0.000 1.136 79 T HN 0.907 nan 8.240 nan 0.000 0.498 80 G N 1.040 109.887 108.800 0.078 0.000 2.721 80 G HA2 0.695 4.656 3.960 0.002 0.000 0.296 80 G HA3 0.695 4.656 3.960 0.002 0.000 0.296 80 G C -2.197 172.741 174.900 0.064 0.000 1.383 80 G CA -0.648 44.487 45.100 0.058 0.000 0.788 80 G HN 0.893 nan 8.290 nan 0.000 0.500 81 L N -0.443 120.762 121.223 -0.031 0.000 2.543 81 L HA 0.814 5.155 4.340 0.002 0.000 0.265 81 L C -2.108 174.678 176.870 -0.140 0.000 0.945 81 L CA -0.844 53.860 54.840 -0.227 0.000 0.869 81 L CB 1.843 43.694 42.059 -0.347 0.000 1.294 81 L HN 0.551 nan 8.230 nan 0.000 0.405 82 F N 3.660 123.420 119.950 -0.317 0.000 2.469 82 F HA 0.804 5.332 4.527 0.002 0.000 0.332 82 F C -0.357 175.329 175.800 -0.189 0.000 1.103 82 F CA -0.096 57.785 58.000 -0.199 0.000 0.979 82 F CB 1.977 40.860 39.000 -0.195 0.000 1.137 82 F HN 0.562 nan 8.300 nan 0.000 0.463 83 S N 3.636 118.847 115.700 -0.815 0.000 2.561 83 S HA 0.743 5.214 4.470 0.002 0.000 0.303 83 S C -1.213 173.018 174.600 -0.614 0.000 1.110 83 S CA -0.316 57.560 58.200 -0.540 0.000 1.034 83 S CB 1.114 64.110 63.200 -0.340 0.000 1.010 83 S HN 0.729 nan 8.310 nan 0.000 0.482 84 T N 5.130 119.489 114.554 -0.324 0.000 2.861 84 T HA 0.524 4.875 4.350 0.002 0.000 0.287 84 T C -0.551 174.103 174.700 -0.076 0.000 1.003 84 T CA -0.424 61.575 62.100 -0.169 0.000 0.977 84 T CB 0.955 69.824 68.868 0.003 0.000 0.996 84 T HN 0.605 nan 8.240 nan 0.000 0.448 85 I N 2.482 123.019 120.570 -0.055 0.000 2.336 85 I HA 0.265 4.436 4.170 0.002 0.000 0.292 85 I C 0.033 176.147 176.117 -0.005 0.000 0.991 85 I CA -0.740 60.543 61.300 -0.028 0.000 1.227 85 I CB 1.329 39.306 38.000 -0.037 0.000 1.366 85 I HN 0.537 nan 8.210 nan 0.000 0.466 86 D N 5.387 125.791 120.400 0.006 0.000 2.389 86 D HA -0.020 4.621 4.640 0.002 0.000 0.247 86 D C 1.060 177.366 176.300 0.010 0.000 1.128 86 D CA 0.166 54.175 54.000 0.014 0.000 0.884 86 D CB 1.198 42.008 40.800 0.018 0.000 1.194 86 D HN 0.410 nan 8.370 nan 0.000 0.441 87 E N 2.934 123.142 120.200 0.013 0.000 2.012 87 E HA -0.190 4.162 4.350 0.002 0.000 0.197 87 E C 1.234 177.839 176.600 0.008 0.000 1.007 87 E CA 1.226 57.632 56.400 0.009 0.000 0.816 87 E CB 0.162 29.869 29.700 0.012 0.000 0.762 87 E HN 0.464 nan 8.360 nan 0.000 0.451 88 K N -0.239 120.167 120.400 0.010 0.000 2.361 88 K HA -0.006 4.315 4.320 0.002 0.000 0.196 88 K C 1.901 178.506 176.600 0.009 0.000 1.039 88 K CA 1.184 57.476 56.287 0.009 0.000 1.001 88 K CB 0.199 32.705 32.500 0.009 0.000 0.795 88 K HN 0.248 nan 8.250 nan 0.000 0.495 89 T N -3.162 111.398 114.554 0.011 0.000 3.044 89 T HA -0.028 4.323 4.350 0.002 0.000 0.255 89 T C 1.040 175.747 174.700 0.011 0.000 1.073 89 T CA 0.937 63.044 62.100 0.011 0.000 1.125 89 T CB 0.075 68.951 68.868 0.014 0.000 0.908 89 T HN 0.122 nan 8.240 nan 0.000 0.480 90 S N -0.336 115.369 115.700 0.010 0.000 3.018 90 S HA -0.247 4.224 4.470 0.002 0.000 0.274 90 S C 0.091 174.698 174.600 0.013 0.000 1.300 90 S CA 1.032 59.237 58.200 0.009 0.000 1.179 90 S CB -2.308 60.898 63.200 0.010 0.000 1.427 90 S HN 0.956 nan 8.310 nan 0.000 0.668 91 Q N 1.497 121.306 119.800 0.014 0.000 2.332 91 Q HA 0.445 4.786 4.340 0.002 0.000 0.263 91 Q C -0.190 175.820 176.000 0.016 0.000 0.979 91 Q CA 0.307 56.120 55.803 0.018 0.000 0.885 91 Q CB 0.619 29.368 28.738 0.019 0.000 1.218 91 Q HN 0.590 nan 8.270 nan 0.000 0.405 92 E N 3.137 123.350 120.200 0.021 0.000 2.151 92 E HA 0.234 4.585 4.350 0.002 0.000 0.275 92 E C -1.227 175.379 176.600 0.011 0.000 0.936 92 E CA -0.547 55.861 56.400 0.014 0.000 0.777 92 E CB 0.830 30.554 29.700 0.041 0.000 1.108 92 E HN 0.402 nan 8.360 nan 0.000 0.401 93 K N 4.735 125.129 120.400 -0.009 0.000 2.265 93 K HA 0.383 4.704 4.320 0.002 0.000 0.267 93 K C -0.718 175.852 176.600 -0.050 0.000 0.994 93 K CA -0.506 55.779 56.287 -0.003 0.000 0.860 93 K CB 1.131 33.645 32.500 0.024 0.000 1.099 93 K HN 0.464 nan 8.250 nan 0.000 0.448 94 L N 2.302 123.480 121.223 -0.075 0.000 2.317 94 L HA 0.431 4.773 4.340 0.002 0.000 0.281 94 L C -0.131 176.590 176.870 -0.249 0.000 1.024 94 L CA -0.677 54.023 54.840 -0.233 0.000 0.810 94 L CB 1.889 43.740 42.059 -0.347 0.000 1.240 94 L HN 0.546 nan 8.230 nan 0.000 0.427 95 T N 0.917 115.291 114.554 -0.300 0.000 2.815 95 T HA 0.332 4.683 4.350 0.002 0.000 0.289 95 T C -0.908 173.575 174.700 -0.362 0.000 1.000 95 T CA -0.410 61.571 62.100 -0.198 0.000 0.958 95 T CB 0.552 69.385 68.868 -0.057 0.000 0.944 95 T HN 0.291 nan 8.240 nan 0.000 0.442 96 W N 3.723 125.002 121.300 -0.035 0.000 2.316 96 W HA 0.554 5.215 4.660 0.001 0.000 0.311 96 W C -0.250 176.190 176.519 -0.132 0.000 1.217 96 W CA -0.928 56.389 57.345 -0.047 0.000 1.199 96 W CB 0.581 30.038 29.460 -0.005 0.000 1.202 96 W HN 0.350 nan 8.180 nan 0.000 0.528 97 L N 3.762 125.018 121.223 0.054 0.000 2.296 97 L HA 0.274 4.615 4.340 0.002 0.000 0.286 97 L C 0.647 177.559 176.870 0.070 0.000 1.023 97 L CA -0.928 53.874 54.840 -0.063 0.000 0.812 97 L CB 0.903 42.857 42.059 -0.175 0.000 1.223 97 L HN 0.589 nan 8.230 nan 0.000 0.421 98 N N 2.002 120.765 118.700 0.106 0.000 2.642 98 N HA -0.157 4.584 4.740 0.002 0.000 0.269 98 N C 0.130 175.689 175.510 0.083 0.000 1.073 98 N CA 0.054 53.158 53.050 0.090 0.000 0.748 98 N CB 0.033 38.553 38.487 0.055 0.000 0.894 98 N HN 0.553 nan 8.380 nan 0.000 0.548 99 V N -0.306 119.662 119.914 0.090 0.000 2.800 99 V HA 0.071 4.192 4.120 0.002 0.000 0.365 99 V C 1.341 177.453 176.094 0.029 0.000 1.527 99 V CA 0.131 62.457 62.300 0.043 0.000 1.623 99 V CB 0.281 32.114 31.823 0.016 0.000 1.407 99 V HN 0.475 nan 8.190 nan 0.000 0.527 100 N N 2.179 120.901 118.700 0.038 0.000 2.886 100 N HA -0.171 4.570 4.740 0.002 0.000 0.204 100 N C -0.156 175.364 175.510 0.017 0.000 1.727 100 N CA 0.644 53.712 53.050 0.031 0.000 0.971 100 N CB -0.314 38.196 38.487 0.039 0.000 1.317 100 N HN 0.762 nan 8.380 nan 0.000 0.489 101 D N -1.988 118.414 120.400 0.004 0.000 2.870 101 D HA -0.210 4.431 4.640 0.002 0.000 0.228 101 D C 0.473 176.767 176.300 -0.010 0.000 1.147 101 D CA 0.935 54.928 54.000 -0.011 0.000 0.757 101 D CB -1.345 39.452 40.800 -0.006 0.000 1.091 101 D HN 0.566 nan 8.370 nan 0.000 0.429 102 A N -0.891 121.926 122.820 -0.005 0.000 2.127 102 A HA 0.266 4.587 4.320 0.002 0.000 0.204 102 A C 0.853 178.426 177.584 -0.018 0.000 1.243 102 A CA -0.101 51.938 52.037 0.004 0.000 0.887 102 A CB 0.471 19.489 19.000 0.031 0.000 0.933 102 A HN 0.175 nan 8.150 nan 0.000 0.479 103 L N 2.264 123.459 121.223 -0.045 0.000 2.410 103 L HA 0.362 4.703 4.340 0.002 0.000 0.273 103 L C 0.743 177.543 176.870 -0.116 0.000 1.152 103 L CA 0.129 54.917 54.840 -0.086 0.000 0.855 103 L CB 0.632 42.623 42.059 -0.113 0.000 1.129 103 L HN 0.380 nan 8.230 nan 0.000 0.463 104 S N 4.228 119.865 115.700 -0.105 0.000 2.730 104 S HA 0.441 4.912 4.470 0.002 0.000 0.284 104 S C 1.478 175.987 174.600 -0.151 0.000 1.153 104 S CA -0.715 57.420 58.200 -0.108 0.000 0.995 104 S CB 0.681 63.841 63.200 -0.067 0.000 1.058 104 S HN 0.573 nan 8.310 nan 0.000 0.552 105 I N 0.783 121.263 120.570 -0.150 0.000 2.151 105 I HA -0.229 3.942 4.170 0.002 0.000 0.243 105 I C 1.821 177.851 176.117 -0.145 0.000 1.080 105 I CA 1.723 62.924 61.300 -0.165 0.000 1.339 105 I CB -0.483 37.429 38.000 -0.146 0.000 1.039 105 I HN 0.640 nan 8.210 nan 0.000 0.409 106 D N 0.768 121.082 120.400 -0.143 0.000 2.144 106 D HA -0.116 4.525 4.640 0.002 0.000 0.200 106 D C 2.184 178.491 176.300 0.012 0.000 0.978 106 D CA 1.495 55.409 54.000 -0.143 0.000 0.833 106 D CB -0.538 40.143 40.800 -0.198 0.000 0.961 106 D HN 0.409 nan 8.370 nan 0.000 0.470 107 G N 0.942 109.730 108.800 -0.019 0.000 2.418 107 G HA2 -0.271 3.690 3.960 0.002 0.000 0.217 107 G HA3 -0.271 3.690 3.960 0.002 0.000 0.217 107 G C 1.622 176.542 174.900 0.032 0.000 1.158 107 G CA 0.617 45.706 45.100 -0.017 0.000 0.771 107 G HN 0.260 nan 8.290 nan 0.000 0.545 108 K N -0.133 120.237 120.400 -0.051 0.000 2.057 108 K HA -0.073 4.248 4.320 0.002 0.000 0.207 108 K C 2.765 179.509 176.600 0.239 0.000 1.049 108 K CA 1.614 57.896 56.287 -0.008 0.000 0.931 108 K CB -0.327 31.922 32.500 -0.418 0.000 0.714 108 K HN 0.223 nan 8.250 nan 0.000 0.440 109 T N 1.040 115.680 114.554 0.143 0.000 2.746 109 T HA -0.103 4.248 4.350 0.002 0.000 0.267 109 T C 2.027 176.886 174.700 0.266 0.000 1.039 109 T CA 1.143 63.377 62.100 0.223 0.000 1.142 109 T CB -0.177 68.789 68.868 0.162 0.000 0.866 109 T HN -0.053 nan 8.240 nan 0.000 0.444 110 V N 1.437 121.487 119.914 0.227 0.000 2.343 110 V HA -0.110 4.011 4.120 0.002 0.000 0.247 110 V C 2.467 178.584 176.094 0.038 0.000 1.051 110 V CA 1.422 63.785 62.300 0.106 0.000 1.036 110 V CB -0.642 31.272 31.823 0.153 0.000 0.654 110 V HN 0.428 nan 8.190 nan 0.000 0.451 111 L N -1.456 119.853 121.223 0.143 0.000 2.093 111 L HA -0.172 4.169 4.340 0.002 0.000 0.208 111 L C 2.332 179.271 176.870 0.115 0.000 1.085 111 L CA 1.727 56.649 54.840 0.137 0.000 0.755 111 L CB -0.522 41.693 42.059 0.261 0.000 0.904 111 L HN 0.349 nan 8.230 nan 0.000 0.435 112 F N 0.608 120.606 119.950 0.080 0.000 2.186 112 F HA -0.168 4.360 4.527 0.001 0.000 0.299 112 F C 2.417 178.198 175.800 -0.032 0.000 1.090 112 F CA 1.103 59.121 58.000 0.030 0.000 1.307 112 F CB -0.181 38.887 39.000 0.112 0.000 1.019 112 F HN -0.008 nan 8.300 nan 0.000 0.489 113 A N 0.228 123.045 122.820 -0.006 0.000 1.972 113 A HA -0.065 4.256 4.320 0.002 0.000 0.219 113 A C 2.375 179.788 177.584 -0.286 0.000 1.169 113 A CA 1.677 53.573 52.037 -0.235 0.000 0.635 113 A CB -1.434 17.122 19.000 -0.739 0.000 0.810 113 A HN 0.475 nan 8.150 nan 0.000 0.446 114 A N 0.302 122.985 122.820 -0.228 0.000 1.873 114 A HA 0.065 4.386 4.320 0.002 0.000 0.215 114 A C 2.012 179.501 177.584 -0.159 0.000 1.186 114 A CA 1.630 53.571 52.037 -0.160 0.000 0.616 114 A CB -0.695 18.255 19.000 -0.084 0.000 0.823 114 A HN 1.045 nan 8.150 nan 0.000 0.442 115 L N -2.672 118.431 121.223 -0.201 0.000 2.395 115 L HA 0.132 4.473 4.340 0.002 0.000 0.218 115 L C 1.928 178.622 176.870 -0.294 0.000 1.130 115 L CA 2.357 57.069 54.840 -0.213 0.000 0.826 115 L CB -1.672 40.267 42.059 -0.200 0.000 0.941 115 L HN 0.177 nan 8.230 nan 0.000 0.451 116 T N -0.891 113.416 114.554 -0.411 0.000 2.942 116 T HA 0.313 4.665 4.350 0.002 0.000 0.265 116 T C 1.460 176.048 174.700 -0.188 0.000 1.062 116 T CA 1.387 63.264 62.100 -0.372 0.000 1.139 116 T CB -0.297 68.258 68.868 -0.522 0.000 0.883 116 T HN 0.782 nan 8.240 nan 0.000 0.468 117 G N -0.363 108.347 108.800 -0.150 0.000 2.296 117 G HA2 -0.185 3.776 3.960 0.002 0.000 0.188 117 G HA3 -0.185 3.776 3.960 0.002 0.000 0.188 117 G C 1.283 176.164 174.900 -0.031 0.000 1.000 117 G CA 0.678 45.727 45.100 -0.086 0.000 0.672 117 G HN 0.419 nan 8.290 nan 0.000 0.483 118 S N -0.074 115.634 115.700 0.012 0.000 2.399 118 S HA -0.027 4.444 4.470 0.002 0.000 0.231 118 S C 2.215 176.944 174.600 0.216 0.000 1.022 118 S CA 1.513 59.829 58.200 0.194 0.000 0.983 118 S CB -0.127 63.279 63.200 0.344 0.000 0.803 118 S HN 0.581 nan 8.310 nan 0.000 0.480 119 L N 2.130 123.319 121.223 -0.056 0.000 2.046 119 L HA -0.086 4.255 4.340 0.002 0.000 0.208 119 L C 1.849 178.751 176.870 0.053 0.000 1.077 119 L CA 1.849 56.646 54.840 -0.071 0.000 0.747 119 L CB -0.715 41.200 42.059 -0.240 0.000 0.896 119 L HN 0.093 nan 8.230 nan 0.000 0.432 120 E N -0.142 120.055 120.200 -0.005 0.000 2.072 120 E HA -0.150 4.201 4.350 0.002 0.000 0.191 120 E C 1.949 178.512 176.600 -0.063 0.000 0.985 120 E CA 1.314 57.702 56.400 -0.020 0.000 0.801 120 E CB -0.529 29.147 29.700 -0.040 0.000 0.750 120 E HN 0.508 nan 8.360 nan 0.000 0.452 121 N N 0.349 118.973 118.700 -0.127 0.000 2.244 121 N HA -0.103 4.638 4.740 0.002 0.000 0.183 121 N C 0.017 175.164 175.510 -0.606 0.000 1.016 121 N CA 1.045 53.859 53.050 -0.394 0.000 0.866 121 N CB -0.120 38.008 38.487 -0.598 0.000 0.980 121 N HN 0.392 nan 8.380 nan 0.000 0.430 122 H N -0.621 118.533 119.070 0.141 0.000 2.380 122 H HA 0.203 4.760 4.556 0.001 0.000 0.231 122 H C -1.693 173.745 175.328 0.184 0.000 1.415 122 H CA -1.324 54.812 56.048 0.147 0.000 1.433 122 H CB 1.310 31.170 29.762 0.163 0.000 1.544 122 H HN 0.044 nan 8.280 nan 0.000 0.503 123 P HA -0.214 nan 4.420 nan 0.000 0.217 123 P C 0.279 177.666 177.300 0.146 0.000 1.148 123 P CA 1.389 64.572 63.100 0.138 0.000 0.834 123 P CB 0.568 32.313 31.700 0.076 0.000 0.783 124 D N -1.460 119.016 120.400 0.126 0.000 2.501 124 D HA 0.184 4.825 4.640 0.002 0.000 0.226 124 D C 1.563 177.877 176.300 0.024 0.000 1.198 124 D CA 0.099 54.141 54.000 0.070 0.000 0.830 124 D CB -0.248 40.577 40.800 0.040 0.000 1.014 124 D HN 0.167 nan 8.370 nan 0.000 0.496 125 G N -0.634 108.202 108.800 0.061 0.000 3.337 125 G HA2 0.070 4.031 3.960 0.002 0.000 0.246 125 G HA3 0.070 4.031 3.960 0.002 0.000 0.246 125 G C 0.334 174.923 174.900 -0.519 0.000 1.131 125 G CA -0.185 44.798 45.100 -0.196 0.000 0.773 125 G HN 0.090 nan 8.290 nan 0.000 0.544 126 F N 0.692 120.505 119.950 -0.229 0.000 2.814 126 F HA 0.357 4.885 4.527 0.002 0.000 0.326 126 F C 0.128 175.416 175.800 -0.853 0.000 1.159 126 F CA -1.011 56.698 58.000 -0.486 0.000 1.234 126 F CB 0.498 39.431 39.000 -0.112 0.000 1.016 126 F HN -0.101 nan 8.300 nan 0.000 0.510 127 N N 1.184 119.536 118.700 -0.580 0.000 2.414 127 N HA 0.222 4.963 4.740 0.002 0.000 0.256 127 N C -1.014 174.142 175.510 -0.590 0.000 1.029 127 N CA -0.047 52.745 53.050 -0.431 0.000 0.948 127 N CB 0.707 39.098 38.487 -0.161 0.000 1.102 127 N HN -0.004 nan 8.380 nan 0.000 0.496 128 F N 1.924 121.916 119.950 0.070 0.000 2.438 128 F HA 0.357 4.885 4.527 0.001 0.000 0.315 128 F C 0.960 176.760 175.800 0.000 0.000 1.258 128 F CA -0.768 57.251 58.000 0.032 0.000 1.180 128 F CB 0.256 39.283 39.000 0.044 0.000 1.412 128 F HN 0.024 nan 8.300 nan 0.000 0.544 129 R N 0.600 121.136 120.500 0.060 0.000 2.615 129 R HA 0.702 5.043 4.340 0.002 0.000 0.270 129 R C 0.252 176.449 176.300 -0.172 0.000 1.081 129 R CA -0.334 55.733 56.100 -0.056 0.000 1.154 129 R CB 1.100 31.354 30.300 -0.077 0.000 1.063 129 R HN 0.488 nan 8.270 nan 0.000 0.519 130 S N -0.016 115.466 115.700 -0.363 0.000 2.685 130 S HA 0.604 5.075 4.470 0.002 0.000 0.282 130 S C -0.890 173.263 174.600 -0.745 0.000 1.159 130 S CA -1.080 56.885 58.200 -0.393 0.000 0.833 130 S CB 2.075 65.195 63.200 -0.132 0.000 1.151 130 S HN 0.649 nan 8.310 nan 0.000 0.485 131 H N 0.000 119.087 119.070 0.029 0.000 2.539 131 H HA 0.000 4.557 4.556 0.001 0.000 0.296 131 H CA 0.000 56.060 56.048 0.020 0.000 1.023 131 H CB 0.000 29.772 29.762 0.016 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496