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 3dui_1_A DATA FIRST_RESID 3 DATA SEQUENCE QGPVCTNLGL KPGQRLTVKG IIAPNAKSFV MNLGKDSTHL GLHFNPRFDA DATA SEQUENCE HGDVNLIVCN SKKMEEWGTE QRETVFPFQK GAPIEITFSI NPSDLTVHLP DATA SEQUENCE GHQFSFPNRL GLSVFDYFDT HGDFTLRSVS WE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.049 176.000 0.082 0.000 1.003 3 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 3 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 4 G N 2.556 111.411 108.800 0.091 0.000 2.554 4 G HA2 0.619 4.483 3.960 -0.159 0.000 0.306 4 G HA3 0.619 4.483 3.960 -0.159 0.000 0.306 4 G C -3.019 171.928 174.900 0.078 0.000 1.320 4 G CA -0.798 44.368 45.100 0.109 0.000 0.800 4 G HN 0.423 nan 8.290 nan 0.000 0.481 5 P HA 0.378 nan 4.420 nan 0.000 0.264 5 P C -0.694 176.613 177.300 0.010 0.000 1.183 5 P CA -0.042 63.104 63.100 0.077 0.000 0.763 5 P CB 1.099 32.887 31.700 0.146 0.000 0.807 6 V N 4.047 123.959 119.914 -0.004 0.000 2.577 6 V HA 0.315 4.340 4.120 -0.159 0.000 0.303 6 V C -0.449 175.600 176.094 -0.076 0.000 1.042 6 V CA -0.330 61.911 62.300 -0.098 0.000 0.872 6 V CB 2.024 33.825 31.823 -0.037 0.000 0.998 6 V HN 0.631 nan 8.190 nan 0.000 0.423 7 C N 3.714 122.913 119.300 -0.168 0.000 2.369 7 C HA 0.800 5.165 4.460 -0.159 0.000 0.322 7 C C 0.559 175.460 174.990 -0.147 0.000 1.258 7 C CA -0.583 58.393 59.018 -0.069 0.000 1.487 7 C CB 1.350 29.118 27.740 0.046 0.000 2.165 7 C HN 0.987 nan 8.230 nan 0.000 0.483 8 T N 0.174 114.721 114.554 -0.012 0.000 2.918 8 T HA 0.486 4.741 4.350 -0.159 0.000 0.286 8 T C 0.024 174.760 174.700 0.060 0.000 1.026 8 T CA -0.485 61.663 62.100 0.079 0.000 1.031 8 T CB 0.848 69.802 68.868 0.144 0.000 1.046 8 T HN 0.732 nan 8.240 nan 0.000 0.479 9 N N 0.879 119.623 118.700 0.075 0.000 2.714 9 N HA -0.139 4.505 4.740 -0.159 0.000 0.253 9 N C 0.817 176.320 175.510 -0.012 0.000 1.024 9 N CA 0.409 53.481 53.050 0.037 0.000 0.726 9 N CB -1.372 37.143 38.487 0.048 0.000 0.908 9 N HN 0.697 nan 8.380 nan 0.000 0.542 10 L N -0.512 120.649 121.223 -0.102 0.000 2.131 10 L HA -0.109 4.136 4.340 -0.159 0.000 0.210 10 L C 1.785 178.515 176.870 -0.232 0.000 1.092 10 L CA 1.456 56.125 54.840 -0.286 0.000 0.759 10 L CB -0.435 41.220 42.059 -0.673 0.000 0.903 10 L HN 0.612 nan 8.230 nan 0.000 0.435 11 G N 0.524 109.234 108.800 -0.150 0.000 2.212 11 G HA2 -0.249 3.615 3.960 -0.159 0.000 0.255 11 G HA3 -0.249 3.615 3.960 -0.159 0.000 0.255 11 G C -0.197 174.657 174.900 -0.077 0.000 1.062 11 G CA -0.368 44.696 45.100 -0.060 0.000 0.815 11 G HN 0.094 nan 8.290 nan 0.000 0.497 12 L N 0.399 121.504 121.223 -0.196 0.000 2.426 12 L HA 0.417 4.661 4.340 -0.159 0.000 0.271 12 L C 0.966 177.823 176.870 -0.023 0.000 1.169 12 L CA 0.218 54.978 54.840 -0.134 0.000 0.836 12 L CB 0.579 42.528 42.059 -0.184 0.000 1.112 12 L HN 0.090 nan 8.230 nan 0.000 0.465 13 K N 3.299 123.722 120.400 0.039 0.000 2.087 13 K HA 0.432 4.657 4.320 -0.159 0.000 0.255 13 K C -2.334 174.272 176.600 0.010 0.000 0.988 13 K CA -2.207 54.097 56.287 0.029 0.000 0.915 13 K CB 0.252 32.785 32.500 0.055 0.000 1.043 13 K HN 0.216 nan 8.250 nan 0.000 0.457 14 P HA -0.018 nan 4.420 nan 0.000 0.260 14 P C 0.587 177.886 177.300 -0.001 0.000 1.185 14 P CA 1.092 64.180 63.100 -0.019 0.000 0.763 14 P CB 0.183 31.873 31.700 -0.016 0.000 0.776 15 G N 2.005 110.800 108.800 -0.009 0.000 2.194 15 G HA2 -0.211 3.654 3.960 -0.159 0.000 0.236 15 G HA3 -0.211 3.654 3.960 -0.159 0.000 0.236 15 G C 0.042 174.966 174.900 0.041 0.000 0.987 15 G CA -0.464 44.644 45.100 0.013 0.000 0.635 15 G HN 0.555 nan 8.290 nan 0.000 0.520 16 Q N 0.522 120.357 119.800 0.058 0.000 2.293 16 Q HA 0.570 4.815 4.340 -0.159 0.000 0.251 16 Q C 0.271 176.359 176.000 0.146 0.000 0.930 16 Q CA -0.146 55.727 55.803 0.117 0.000 0.893 16 Q CB 0.932 29.774 28.738 0.174 0.000 1.215 16 Q HN 0.450 nan 8.270 nan 0.000 0.425 17 R N 1.383 121.989 120.500 0.178 0.000 2.407 17 R HA 0.416 4.661 4.340 -0.159 0.000 0.303 17 R C -0.876 175.592 176.300 0.279 0.000 0.981 17 R CA -0.921 55.310 56.100 0.218 0.000 0.905 17 R CB 0.908 31.291 30.300 0.139 0.000 1.099 17 R HN 0.373 nan 8.270 nan 0.000 0.459 18 L N 1.886 123.313 121.223 0.340 0.000 2.257 18 L HA 0.298 4.543 4.340 -0.159 0.000 0.290 18 L C -0.687 176.317 176.870 0.223 0.000 1.044 18 L CA 0.395 55.412 54.840 0.295 0.000 0.810 18 L CB 1.637 43.822 42.059 0.209 0.000 1.193 18 L HN 0.555 nan 8.230 nan 0.000 0.425 19 T N 4.563 119.212 114.554 0.157 0.000 2.795 19 T HA 0.597 4.852 4.350 -0.159 0.000 0.282 19 T C -0.588 174.135 174.700 0.038 0.000 0.980 19 T CA -0.345 61.799 62.100 0.075 0.000 1.012 19 T CB 1.349 70.240 68.868 0.039 0.000 0.936 19 T HN 0.337 nan 8.240 nan 0.000 0.457 20 V N 4.532 124.466 119.914 0.034 0.000 2.540 20 V HA 0.531 4.556 4.120 -0.159 0.000 0.302 20 V C -0.292 175.871 176.094 0.116 0.000 1.035 20 V CA -0.853 61.459 62.300 0.020 0.000 0.873 20 V CB 1.909 33.732 31.823 -0.000 0.000 0.992 20 V HN 0.762 nan 8.190 nan 0.000 0.428 21 K N 2.536 123.036 120.400 0.166 0.000 2.375 21 K HA 0.914 5.139 4.320 -0.159 0.000 0.249 21 K C -0.083 176.693 176.600 0.295 0.000 0.942 21 K CA -0.640 55.769 56.287 0.205 0.000 0.806 21 K CB 2.642 35.199 32.500 0.096 0.000 1.227 21 K HN 0.962 nan 8.250 nan 0.000 0.430 22 G N 0.962 109.911 108.800 0.249 0.000 2.340 22 G HA2 0.440 4.305 3.960 -0.159 0.000 0.299 22 G HA3 0.440 4.305 3.960 -0.159 0.000 0.299 22 G C -2.018 172.750 174.900 -0.219 0.000 1.291 22 G CA -0.799 44.185 45.100 -0.194 0.000 0.841 22 G HN 0.302 nan 8.290 nan 0.000 0.500 23 I N 0.470 120.716 120.570 -0.540 0.000 2.474 23 I HA 0.469 4.544 4.170 -0.159 0.000 0.294 23 I C 0.178 176.126 176.117 -0.280 0.000 1.005 23 I CA -0.660 60.486 61.300 -0.258 0.000 1.113 23 I CB 1.931 39.822 38.000 -0.182 0.000 1.289 23 I HN 0.393 nan 8.210 nan 0.000 0.436 24 I N 4.961 125.509 120.570 -0.036 0.000 2.416 24 I HA 0.361 4.436 4.170 -0.159 0.000 0.288 24 I C 0.903 177.010 176.117 -0.017 0.000 1.051 24 I CA -0.456 60.853 61.300 0.015 0.000 1.375 24 I CB 0.924 39.028 38.000 0.173 0.000 1.407 24 I HN 0.747 nan 8.210 nan 0.000 0.516 25 A N 8.558 131.364 122.820 -0.025 0.000 2.555 25 A HA 0.101 4.326 4.320 -0.159 0.000 0.233 25 A C -1.597 175.956 177.584 -0.052 0.000 1.060 25 A CA -0.626 51.389 52.037 -0.037 0.000 0.759 25 A CB -0.363 18.628 19.000 -0.014 0.000 0.995 25 A HN 0.592 nan 8.150 nan 0.000 0.506 26 P HA -0.081 nan 4.420 nan 0.000 0.218 26 P C 0.392 177.637 177.300 -0.092 0.000 1.149 26 P CA 1.324 64.388 63.100 -0.060 0.000 0.817 26 P CB 0.138 31.813 31.700 -0.041 0.000 0.785 27 N N -1.265 117.384 118.700 -0.086 0.000 2.338 27 N HA 0.225 4.870 4.740 -0.159 0.000 0.251 27 N C -0.027 175.414 175.510 -0.116 0.000 1.199 27 N CA -0.211 52.779 53.050 -0.100 0.000 0.879 27 N CB 0.239 38.692 38.487 -0.057 0.000 1.159 27 N HN -0.007 nan 8.380 nan 0.000 0.514 28 A N 1.043 123.773 122.820 -0.150 0.000 2.587 28 A HA -0.009 4.216 4.320 -0.159 0.000 0.235 28 A C 1.279 178.831 177.584 -0.053 0.000 1.044 28 A CA 0.485 52.478 52.037 -0.073 0.000 0.754 28 A CB 0.692 19.696 19.000 0.006 0.000 0.968 28 A HN 0.057 nan 8.150 nan 0.000 0.509 29 K N 0.541 121.012 120.400 0.118 0.000 2.262 29 K HA 0.149 4.374 4.320 -0.159 0.000 0.200 29 K C 0.637 177.414 176.600 0.296 0.000 1.058 29 K CA 1.386 57.762 56.287 0.149 0.000 0.974 29 K CB 0.063 32.592 32.500 0.047 0.000 0.910 29 K HN 1.066 nan 8.250 nan 0.000 0.484 30 S N -0.555 115.308 115.700 0.272 0.000 2.643 30 S HA 0.599 4.974 4.470 -0.159 0.000 0.266 30 S C -1.286 173.442 174.600 0.214 0.000 1.130 30 S CA -1.099 57.206 58.200 0.175 0.000 0.817 30 S CB 0.842 64.011 63.200 -0.052 0.000 1.107 30 S HN 0.172 nan 8.310 nan 0.000 0.471 31 F N -0.899 118.992 119.950 -0.098 0.000 2.713 31 F HA 0.895 5.325 4.527 -0.161 0.000 0.311 31 F C -1.168 174.435 175.800 -0.329 0.000 1.141 31 F CA -0.714 57.188 58.000 -0.163 0.000 0.939 31 F CB 1.142 40.114 39.000 -0.045 0.000 1.325 31 F HN 1.039 nan 8.300 nan 0.000 0.453 32 V N 1.301 121.080 119.914 -0.225 0.000 3.049 32 V HA 0.807 4.831 4.120 -0.159 0.000 0.309 32 V C -1.693 174.283 176.094 -0.197 0.000 1.148 32 V CA -1.079 60.987 62.300 -0.388 0.000 0.990 32 V CB 2.344 33.859 31.823 -0.514 0.000 1.039 32 V HN 1.001 nan 8.190 nan 0.000 0.430 33 M N 4.592 124.096 119.600 -0.160 0.000 2.267 33 M HA 0.563 4.948 4.480 -0.159 0.000 0.289 33 M C -1.273 174.906 176.300 -0.202 0.000 1.043 33 M CA -0.489 54.717 55.300 -0.156 0.000 0.928 33 M CB 2.249 34.912 32.600 0.105 0.000 1.613 33 M HN 0.701 nan 8.290 nan 0.000 0.450 34 N N 3.500 122.041 118.700 -0.266 0.000 2.392 34 N HA 0.730 5.375 4.740 -0.159 0.000 0.283 34 N C -1.641 173.801 175.510 -0.113 0.000 1.003 34 N CA -0.410 52.605 53.050 -0.059 0.000 0.892 34 N CB 2.125 40.713 38.487 0.168 0.000 1.193 34 N HN 0.408 nan 8.380 nan 0.000 0.487 35 L N 0.833 121.998 121.223 -0.097 0.000 2.370 35 L HA 0.856 5.101 4.340 -0.159 0.000 0.266 35 L C 0.924 177.859 176.870 0.109 0.000 1.002 35 L CA -0.411 54.347 54.840 -0.136 0.000 0.818 35 L CB 2.083 43.679 42.059 -0.772 0.000 1.325 35 L HN 0.724 nan 8.230 nan 0.000 0.418 36 G N 0.948 109.918 108.800 0.283 0.000 2.441 36 G HA2 0.114 3.979 3.960 -0.159 0.000 0.225 36 G HA3 0.114 3.979 3.960 -0.159 0.000 0.225 36 G C -0.242 174.831 174.900 0.289 0.000 1.200 36 G CA 0.019 45.313 45.100 0.322 0.000 0.947 36 G HN 0.467 nan 8.290 nan 0.000 0.484 37 K N -0.027 120.476 120.400 0.171 0.000 2.202 37 K HA 0.268 4.493 4.320 -0.159 0.000 0.201 37 K C 0.203 176.862 176.600 0.098 0.000 1.051 37 K CA 1.771 58.126 56.287 0.113 0.000 0.977 37 K CB 0.121 32.639 32.500 0.030 0.000 0.792 37 K HN 0.648 nan 8.250 nan 0.000 0.469 38 D N -2.580 117.799 120.400 -0.034 0.000 2.713 38 D HA -0.031 4.514 4.640 -0.159 0.000 0.306 38 D C 0.306 176.078 176.300 -0.881 0.000 1.299 38 D CA -0.314 53.521 54.000 -0.274 0.000 0.823 38 D CB 0.744 41.506 40.800 -0.063 0.000 1.353 38 D HN -0.107 nan 8.370 nan 0.000 0.447 39 S N -1.647 113.413 115.700 -1.068 0.000 2.465 39 S HA -0.151 4.224 4.470 -0.159 0.000 0.241 39 S C 1.428 175.726 174.600 -0.503 0.000 1.000 39 S CA 1.633 59.273 58.200 -0.933 0.000 0.964 39 S CB -0.606 62.365 63.200 -0.381 0.000 0.763 39 S HN 0.619 nan 8.310 nan 0.000 0.512 40 T N 0.566 114.877 114.554 -0.406 0.000 3.044 40 T HA 0.202 4.457 4.350 -0.159 0.000 0.260 40 T C -0.368 173.934 174.700 -0.662 0.000 1.019 40 T CA -0.455 61.369 62.100 -0.460 0.000 0.921 40 T CB -0.134 68.493 68.868 -0.402 0.000 1.053 40 T HN 0.530 nan 8.240 nan 0.000 0.533 41 H N 1.661 120.603 119.070 -0.213 0.000 2.569 41 H HA 0.325 4.785 4.556 -0.159 0.000 0.247 41 H C -0.870 174.410 175.328 -0.079 0.000 1.346 41 H CA -0.330 55.647 56.048 -0.119 0.000 1.502 41 H CB 0.355 30.069 29.762 -0.080 0.000 1.512 41 H HN 0.271 nan 8.280 nan 0.000 0.502 42 L N 1.231 122.448 121.223 -0.011 0.000 2.261 42 L HA 0.247 4.492 4.340 -0.159 0.000 0.289 42 L C 1.598 178.575 176.870 0.178 0.000 1.059 42 L CA -0.297 54.587 54.840 0.074 0.000 0.816 42 L CB 1.418 43.514 42.059 0.062 0.000 1.191 42 L HN 0.576 nan 8.230 nan 0.000 0.431 43 G N 4.179 113.120 108.800 0.234 0.000 2.402 43 G HA2 -0.066 3.799 3.960 -0.159 0.000 0.216 43 G HA3 -0.066 3.799 3.960 -0.159 0.000 0.216 43 G C 0.185 175.281 174.900 0.325 0.000 1.162 43 G CA 0.487 45.772 45.100 0.309 0.000 0.777 43 G HN 0.370 nan 8.290 nan 0.000 0.539 44 L N -0.419 120.926 121.223 0.202 0.000 2.476 44 L HA 0.433 4.678 4.340 -0.159 0.000 0.269 44 L C -1.304 175.595 176.870 0.048 0.000 0.965 44 L CA -1.057 53.810 54.840 0.044 0.000 0.845 44 L CB 2.032 44.090 42.059 -0.001 0.000 1.259 44 L HN 0.248 nan 8.230 nan 0.000 0.403 45 H N 5.434 124.479 119.070 -0.042 0.000 2.623 45 H HA 0.281 4.743 4.556 -0.157 0.000 0.299 45 H C -1.792 173.482 175.328 -0.089 0.000 1.052 45 H CA -0.500 55.551 56.048 0.006 0.000 1.231 45 H CB 0.805 30.633 29.762 0.111 0.000 1.389 45 H HN 0.622 nan 8.280 nan 0.000 0.469 46 F N 6.196 125.859 119.950 -0.479 0.000 2.361 46 F HA 0.244 4.668 4.527 -0.171 0.000 0.364 46 F C -0.401 175.027 175.800 -0.619 0.000 1.120 46 F CA -0.583 57.160 58.000 -0.428 0.000 1.102 46 F CB 0.497 39.397 39.000 -0.168 0.000 1.183 46 F HN 0.595 nan 8.300 nan 0.000 0.476 47 N N 7.886 126.003 118.700 -0.972 0.000 2.746 47 N HA 0.352 4.997 4.740 -0.159 0.000 0.250 47 N C -3.000 171.966 175.510 -0.906 0.000 1.146 47 N CA -1.796 50.715 53.050 -0.897 0.000 0.828 47 N CB 1.299 39.394 38.487 -0.655 0.000 1.158 47 N HN 0.206 nan 8.380 nan 0.000 0.519 48 P HA 0.165 nan 4.420 nan 0.000 0.276 48 P C -1.065 175.900 177.300 -0.559 0.000 1.235 48 P CA 0.099 62.640 63.100 -0.933 0.000 0.772 48 P CB 0.643 31.370 31.700 -1.623 0.000 0.871 49 R N 3.127 123.458 120.500 -0.283 0.000 2.388 49 R HA 0.343 4.588 4.340 -0.159 0.000 0.314 49 R C 0.256 176.314 176.300 -0.403 0.000 0.959 49 R CA -0.422 55.512 56.100 -0.277 0.000 0.851 49 R CB 0.667 30.819 30.300 -0.247 0.000 1.168 49 R HN 0.407 nan 8.270 nan 0.000 0.472 50 F N 0.567 120.442 119.950 -0.126 0.000 2.118 50 F HA -0.032 4.404 4.527 -0.153 0.000 0.293 50 F C 0.963 176.639 175.800 -0.207 0.000 1.102 50 F CA 1.060 58.953 58.000 -0.179 0.000 1.247 50 F CB 0.384 39.407 39.000 0.039 0.000 1.017 50 F HN 0.371 nan 8.300 nan 0.000 0.475 51 D N -0.244 120.195 120.400 0.064 0.000 2.318 51 D HA 0.511 5.055 4.640 -0.159 0.000 0.233 51 D C -1.362 174.896 176.300 -0.071 0.000 1.348 51 D CA -0.005 53.981 54.000 -0.023 0.000 0.983 51 D CB 0.743 41.546 40.800 0.005 0.000 1.416 51 D HN 0.176 nan 8.370 nan 0.000 0.558 52 A N 3.039 125.778 122.820 -0.135 0.000 2.532 52 A HA 0.544 4.768 4.320 -0.159 0.000 0.296 52 A C -0.320 177.125 177.584 -0.231 0.000 1.058 52 A CA -0.644 51.232 52.037 -0.270 0.000 0.729 52 A CB 0.807 19.599 19.000 -0.347 0.000 1.285 52 A HN 0.537 nan 8.150 nan 0.000 0.396 53 H N 0.912 119.960 119.070 -0.036 0.000 2.776 53 H HA -0.241 4.219 4.556 -0.159 0.000 0.300 53 H C 1.539 176.836 175.328 -0.050 0.000 1.161 53 H CA 2.249 58.271 56.048 -0.042 0.000 1.147 53 H CB -1.455 28.275 29.762 -0.054 0.000 1.366 53 H HN 2.540 nan 8.280 nan 0.000 0.397 54 G N -0.857 107.959 108.800 0.027 0.000 2.241 54 G HA2 -0.263 3.602 3.960 -0.159 0.000 0.244 54 G HA3 -0.263 3.602 3.960 -0.159 0.000 0.244 54 G C 0.022 174.901 174.900 -0.036 0.000 0.998 54 G CA 0.316 45.415 45.100 -0.003 0.000 0.621 54 G HN 0.533 nan 8.290 nan 0.000 0.519 55 D N 0.312 120.680 120.400 -0.054 0.000 2.255 55 D HA 0.552 5.097 4.640 -0.159 0.000 0.249 55 D C -0.066 176.150 176.300 -0.140 0.000 1.078 55 D CA 0.031 53.970 54.000 -0.101 0.000 0.896 55 D CB 2.257 42.985 40.800 -0.120 0.000 1.194 55 D HN 0.138 nan 8.370 nan 0.000 0.429 56 V N 3.186 122.996 119.914 -0.173 0.000 2.483 56 V HA 0.155 4.180 4.120 -0.159 0.000 0.297 56 V C -0.089 175.790 176.094 -0.358 0.000 1.027 56 V CA -0.942 61.234 62.300 -0.207 0.000 0.855 56 V CB 1.405 33.152 31.823 -0.128 0.000 0.995 56 V HN 0.557 nan 8.190 nan 0.000 0.424 57 N N 2.928 121.261 118.700 -0.611 0.000 2.688 57 N HA -0.192 4.453 4.740 -0.159 0.000 0.258 57 N C -0.868 173.915 175.510 -1.212 0.000 1.016 57 N CA 1.268 53.552 53.050 -1.277 0.000 0.747 57 N CB -0.827 37.271 38.487 -0.649 0.000 0.895 57 N HN 0.747 nan 8.380 nan 0.000 0.543 58 L N -3.391 117.267 121.223 -0.941 0.000 2.479 58 L HA 0.763 5.008 4.340 -0.159 0.000 0.255 58 L C -0.501 176.310 176.870 -0.099 0.000 1.026 58 L CA -1.035 53.636 54.840 -0.281 0.000 0.842 58 L CB 1.285 43.218 42.059 -0.211 0.000 1.444 58 L HN -0.013 nan 8.230 nan 0.000 0.409 59 I N 1.405 121.921 120.570 -0.089 0.000 2.377 59 I HA 0.630 4.705 4.170 -0.159 0.000 0.293 59 I C -0.686 175.252 176.117 -0.299 0.000 0.987 59 I CA -1.102 60.024 61.300 -0.290 0.000 1.185 59 I CB 1.902 39.636 38.000 -0.445 0.000 1.341 59 I HN 0.355 nan 8.210 nan 0.000 0.455 60 V N 5.315 125.016 119.914 -0.354 0.000 2.435 60 V HA 0.401 4.425 4.120 -0.159 0.000 0.290 60 V C -0.315 175.600 176.094 -0.298 0.000 1.030 60 V CA -0.362 61.784 62.300 -0.258 0.000 0.881 60 V CB 1.552 33.245 31.823 -0.216 0.000 0.983 60 V HN 0.841 nan 8.190 nan 0.000 0.445 61 C N 4.547 123.731 119.300 -0.192 0.000 2.634 61 C HA 0.805 5.170 4.460 -0.159 0.000 0.313 61 C C 0.083 174.998 174.990 -0.126 0.000 1.198 61 C CA -0.599 58.263 59.018 -0.261 0.000 1.605 61 C CB 1.713 29.207 27.740 -0.410 0.000 2.196 61 C HN 0.958 nan 8.230 nan 0.000 0.486 62 N N -0.172 118.443 118.700 -0.141 0.000 3.277 62 N HA 0.627 5.272 4.740 -0.159 0.000 0.278 62 N C -1.314 174.369 175.510 0.289 0.000 1.544 62 N CA -0.142 53.009 53.050 0.168 0.000 0.869 62 N CB 2.150 40.670 38.487 0.055 0.000 1.584 62 N HN 0.853 nan 8.380 nan 0.000 0.564 63 S N -0.610 115.371 115.700 0.469 0.000 2.632 63 S HA 0.757 5.132 4.470 -0.159 0.000 0.289 63 S C -1.068 173.755 174.600 0.371 0.000 1.115 63 S CA -0.751 57.702 58.200 0.422 0.000 0.889 63 S CB 2.715 66.159 63.200 0.407 0.000 1.116 63 S HN 0.650 nan 8.310 nan 0.000 0.486 64 K N 0.342 120.816 120.400 0.124 0.000 2.498 64 K HA 0.560 4.785 4.320 -0.159 0.000 0.254 64 K C -1.922 174.559 176.600 -0.198 0.000 0.933 64 K CA -0.624 55.555 56.287 -0.181 0.000 0.806 64 K CB 1.656 33.731 32.500 -0.710 0.000 1.301 64 K HN 0.735 nan 8.250 nan 0.000 0.432 65 K N 3.979 124.235 120.400 -0.239 0.000 2.565 65 K HA 0.312 4.537 4.320 -0.159 0.000 0.249 65 K C -0.939 175.491 176.600 -0.282 0.000 0.958 65 K CA -0.825 55.317 56.287 -0.243 0.000 0.806 65 K CB 1.537 33.987 32.500 -0.084 0.000 1.194 65 K HN 0.627 nan 8.250 nan 0.000 0.434 66 M N 2.386 121.763 119.600 -0.371 0.000 3.179 66 M HA -0.224 4.161 4.480 -0.159 0.000 0.169 66 M C -0.343 175.803 176.300 -0.256 0.000 1.319 66 M CA 1.173 56.306 55.300 -0.279 0.000 0.819 66 M CB -2.121 30.378 32.600 -0.168 0.000 1.251 66 M HN 0.968 nan 8.290 nan 0.000 0.673 67 E N -1.077 118.928 120.200 -0.325 0.000 2.539 67 E HA -0.219 4.036 4.350 -0.159 0.000 0.253 67 E C -0.131 176.266 176.600 -0.339 0.000 1.145 67 E CA 1.013 57.216 56.400 -0.328 0.000 0.738 67 E CB -0.300 29.272 29.700 -0.214 0.000 1.308 67 E HN 0.609 nan 8.360 nan 0.000 0.409 68 E N -0.350 119.618 120.200 -0.386 0.000 2.334 68 E HA 0.114 4.369 4.350 -0.159 0.000 0.280 68 E C -0.851 175.614 176.600 -0.225 0.000 0.899 68 E CA -0.467 55.763 56.400 -0.284 0.000 0.813 68 E CB 0.364 29.986 29.700 -0.130 0.000 1.318 68 E HN 0.121 nan 8.360 nan 0.000 0.399 69 W N 1.833 123.090 121.300 -0.071 0.000 2.274 69 W HA 0.223 4.788 4.660 -0.158 0.000 0.345 69 W C 1.515 178.024 176.519 -0.017 0.000 1.265 69 W CA 0.297 57.606 57.345 -0.060 0.000 1.293 69 W CB 0.497 29.906 29.460 -0.084 0.000 1.175 69 W HN 0.571 nan 8.180 nan 0.000 0.577 70 G N 0.591 109.587 108.800 0.328 0.000 2.509 70 G HA2 0.333 4.198 3.960 -0.159 0.000 0.269 70 G HA3 0.333 4.198 3.960 -0.159 0.000 0.269 70 G C -0.751 174.262 174.900 0.188 0.000 1.416 70 G CA -0.808 44.419 45.100 0.212 0.000 1.052 70 G HN 0.314 nan 8.290 nan 0.000 0.542 71 T N 0.957 115.597 114.554 0.144 0.000 2.752 71 T HA 0.223 4.478 4.350 -0.159 0.000 0.295 71 T C 0.331 175.107 174.700 0.127 0.000 0.923 71 T CA 0.123 62.286 62.100 0.105 0.000 1.112 71 T CB 0.903 69.812 68.868 0.068 0.000 0.884 71 T HN 0.471 nan 8.240 nan 0.000 0.525 72 E N 2.920 123.165 120.200 0.075 0.000 2.413 72 E HA 0.045 4.300 4.350 -0.159 0.000 0.263 72 E C -0.157 176.486 176.600 0.072 0.000 1.015 72 E CA 0.183 56.609 56.400 0.045 0.000 0.916 72 E CB 0.494 30.170 29.700 -0.040 0.000 0.947 72 E HN 0.539 nan 8.360 nan 0.000 0.440 73 Q N 3.066 122.928 119.800 0.103 0.000 2.347 73 Q HA 0.435 4.680 4.340 -0.159 0.000 0.271 73 Q C -0.956 175.064 176.000 0.033 0.000 1.064 73 Q CA -0.757 55.109 55.803 0.105 0.000 0.800 73 Q CB 2.362 31.239 28.738 0.232 0.000 1.304 73 Q HN 0.388 nan 8.270 nan 0.000 0.438 74 R N 1.483 121.984 120.500 0.002 0.000 2.494 74 R HA 0.302 4.546 4.340 -0.159 0.000 0.305 74 R C -0.921 175.353 176.300 -0.042 0.000 0.959 74 R CA -0.694 55.378 56.100 -0.048 0.000 0.864 74 R CB 1.577 31.842 30.300 -0.058 0.000 1.159 74 R HN 0.605 nan 8.270 nan 0.000 0.446 75 E N 0.575 120.722 120.200 -0.089 0.000 2.210 75 E HA 0.166 4.421 4.350 -0.159 0.000 0.266 75 E C 0.032 176.578 176.600 -0.091 0.000 0.883 75 E CA -0.823 55.525 56.400 -0.087 0.000 0.761 75 E CB 1.763 31.367 29.700 -0.160 0.000 1.156 75 E HN 0.539 nan 8.360 nan 0.000 0.412 76 T N 0.193 114.726 114.554 -0.035 0.000 3.129 76 T HA 0.123 4.378 4.350 -0.159 0.000 0.251 76 T C 0.562 175.281 174.700 0.031 0.000 1.117 76 T CA -0.162 61.928 62.100 -0.015 0.000 1.034 76 T CB -0.089 68.771 68.868 -0.014 0.000 0.968 76 T HN 0.261 nan 8.240 nan 0.000 0.526 77 V N 2.700 122.639 119.914 0.043 0.000 2.415 77 V HA 0.326 4.351 4.120 -0.159 0.000 0.267 77 V C -0.527 175.584 176.094 0.028 0.000 1.042 77 V CA -0.521 61.818 62.300 0.065 0.000 1.000 77 V CB -0.517 31.406 31.823 0.167 0.000 1.015 77 V HN 0.468 nan 8.190 nan 0.000 0.478 78 F N 9.062 128.919 119.950 -0.156 0.000 2.307 78 F HA 0.512 4.944 4.527 -0.158 0.000 0.369 78 F C -1.145 174.508 175.800 -0.245 0.000 1.076 78 F CA -2.205 55.683 58.000 -0.186 0.000 1.149 78 F CB 1.717 40.646 39.000 -0.118 0.000 1.410 78 F HN 0.411 nan 8.300 nan 0.000 0.481 79 P HA 0.071 nan 4.420 nan 0.000 0.257 79 P C -0.409 176.549 177.300 -0.569 0.000 1.281 79 P CA 0.255 63.014 63.100 -0.567 0.000 0.826 79 P CB -0.146 31.180 31.700 -0.623 0.000 1.237 80 F N 0.614 120.337 119.950 -0.378 0.000 2.371 80 F HA 0.436 4.879 4.527 -0.140 0.000 0.329 80 F C 1.091 177.043 175.800 0.254 0.000 1.107 80 F CA -0.169 57.751 58.000 -0.134 0.000 1.137 80 F CB 0.713 39.473 39.000 -0.400 0.000 1.214 80 F HN -0.211 nan 8.300 nan 0.000 0.536 81 Q N 1.277 121.418 119.800 0.568 0.000 2.331 81 Q HA 0.313 4.558 4.340 -0.159 0.000 0.272 81 Q C -1.070 175.144 176.000 0.357 0.000 1.062 81 Q CA -1.198 54.882 55.803 0.461 0.000 0.806 81 Q CB 2.949 31.840 28.738 0.254 0.000 1.312 81 Q HN 0.523 nan 8.270 nan 0.000 0.431 82 K N 0.139 120.594 120.400 0.093 0.000 2.436 82 K HA 0.185 4.410 4.320 -0.159 0.000 0.275 82 K C 0.906 177.508 176.600 0.002 0.000 0.999 82 K CA 0.847 57.070 56.287 -0.108 0.000 0.980 82 K CB 0.217 32.536 32.500 -0.300 0.000 0.919 82 K HN 0.947 nan 8.250 nan 0.000 0.484 83 G N 0.493 109.291 108.800 -0.003 0.000 2.166 83 G HA2 -0.321 3.544 3.960 -0.159 0.000 0.260 83 G HA3 -0.321 3.544 3.960 -0.159 0.000 0.260 83 G C 0.077 174.996 174.900 0.032 0.000 0.986 83 G CA 0.410 45.511 45.100 0.002 0.000 0.683 83 G HN 0.832 nan 8.290 nan 0.000 0.527 84 A N -0.062 122.806 122.820 0.081 0.000 2.312 84 A HA 0.847 5.072 4.320 -0.159 0.000 0.328 84 A C -2.346 175.299 177.584 0.101 0.000 1.158 84 A CA -1.597 50.498 52.037 0.098 0.000 0.821 84 A CB 1.432 20.519 19.000 0.145 0.000 1.170 84 A HN 0.105 nan 8.150 nan 0.000 0.490 85 P HA 0.525 nan 4.420 nan 0.000 0.284 85 P C -0.715 176.667 177.300 0.136 0.000 1.253 85 P CA -0.040 63.106 63.100 0.077 0.000 0.800 85 P CB 0.834 32.559 31.700 0.043 0.000 0.961 86 I N -1.880 118.804 120.570 0.190 0.000 3.074 86 I HA 0.665 4.740 4.170 -0.159 0.000 0.310 86 I C -1.025 175.211 176.117 0.199 0.000 1.153 86 I CA -1.129 60.304 61.300 0.222 0.000 0.993 86 I CB 3.009 41.204 38.000 0.325 0.000 1.237 86 I HN 0.141 nan 8.210 nan 0.000 0.443 87 E N 3.862 124.154 120.200 0.153 0.000 2.263 87 E HA 0.660 4.915 4.350 -0.159 0.000 0.268 87 E C -1.521 175.113 176.600 0.058 0.000 0.884 87 E CA -0.602 55.857 56.400 0.099 0.000 0.766 87 E CB 3.115 32.851 29.700 0.060 0.000 1.196 87 E HN 0.513 nan 8.360 nan 0.000 0.416 88 I N 1.570 122.135 120.570 -0.009 0.000 2.582 88 I HA 0.356 4.430 4.170 -0.159 0.000 0.292 88 I C -0.574 175.364 176.117 -0.298 0.000 1.066 88 I CA -0.700 60.482 61.300 -0.198 0.000 1.053 88 I CB 2.467 40.271 38.000 -0.326 0.000 1.241 88 I HN 0.316 nan 8.210 nan 0.000 0.421 89 T N 5.489 119.831 114.554 -0.353 0.000 2.812 89 T HA 0.585 4.840 4.350 -0.159 0.000 0.282 89 T C -0.716 173.807 174.700 -0.295 0.000 0.990 89 T CA -0.353 61.623 62.100 -0.207 0.000 0.960 89 T CB 0.643 69.453 68.868 -0.097 0.000 0.948 89 T HN 0.124 nan 8.240 nan 0.000 0.438 90 F N 1.592 121.569 119.950 0.045 0.000 2.443 90 F HA 0.650 5.089 4.527 -0.146 0.000 0.335 90 F C 0.903 176.919 175.800 0.361 0.000 1.104 90 F CA -0.653 57.424 58.000 0.128 0.000 1.013 90 F CB 1.706 40.645 39.000 -0.102 0.000 1.136 90 F HN 0.407 nan 8.300 nan 0.000 0.470 91 S N 3.323 119.338 115.700 0.526 0.000 2.634 91 S HA 0.772 5.147 4.470 -0.159 0.000 0.296 91 S C -1.310 173.455 174.600 0.275 0.000 1.104 91 S CA -0.776 57.633 58.200 0.349 0.000 0.920 91 S CB 2.322 65.636 63.200 0.190 0.000 1.111 91 S HN 0.607 nan 8.310 nan 0.000 0.493 92 I N 2.291 122.863 120.570 0.003 0.000 2.722 92 I HA 0.520 4.595 4.170 -0.159 0.000 0.292 92 I C -2.009 174.066 176.117 -0.071 0.000 1.267 92 I CA -0.436 60.812 61.300 -0.087 0.000 1.036 92 I CB 1.781 39.508 38.000 -0.456 0.000 1.281 92 I HN 0.934 nan 8.210 nan 0.000 0.423 93 N N 5.471 124.163 118.700 -0.014 0.000 2.697 93 N HA 0.663 5.308 4.740 -0.159 0.000 0.272 93 N C -2.697 172.811 175.510 -0.003 0.000 1.381 93 N CA -1.514 51.530 53.050 -0.010 0.000 0.797 93 N CB 1.108 39.603 38.487 0.014 0.000 1.523 93 N HN 0.105 nan 8.380 nan 0.000 0.518 94 P HA -0.116 nan 4.420 nan 0.000 0.216 94 P C 0.594 177.901 177.300 0.011 0.000 1.150 94 P CA 1.547 64.647 63.100 0.000 0.000 0.843 94 P CB 0.168 31.867 31.700 -0.001 0.000 0.787 95 S N -1.037 114.674 115.700 0.018 0.000 2.348 95 S HA -0.016 4.359 4.470 -0.159 0.000 0.219 95 S C 0.690 175.311 174.600 0.034 0.000 1.033 95 S CA 1.223 59.436 58.200 0.022 0.000 0.974 95 S CB -0.589 62.624 63.200 0.023 0.000 0.868 95 S HN 0.333 nan 8.310 nan 0.000 0.459 96 D N -0.709 119.726 120.400 0.058 0.000 2.664 96 D HA 0.425 4.970 4.640 -0.159 0.000 0.292 96 D C -1.146 175.244 176.300 0.150 0.000 1.214 96 D CA -0.756 53.303 54.000 0.098 0.000 0.932 96 D CB 0.375 41.235 40.800 0.100 0.000 1.420 96 D HN 0.092 nan 8.370 nan 0.000 0.471 97 L N -0.311 121.059 121.223 0.245 0.000 2.325 97 L HA 0.628 4.873 4.340 -0.159 0.000 0.278 97 L C -0.249 176.816 176.870 0.325 0.000 1.023 97 L CA -0.746 54.291 54.840 0.328 0.000 0.811 97 L CB 1.906 44.252 42.059 0.478 0.000 1.249 97 L HN 0.365 nan 8.230 nan 0.000 0.431 98 T N 1.592 116.331 114.554 0.307 0.000 2.807 98 T HA 0.467 4.721 4.350 -0.159 0.000 0.279 98 T C -0.209 174.617 174.700 0.209 0.000 0.993 98 T CA -0.448 61.797 62.100 0.241 0.000 0.970 98 T CB 2.220 71.194 68.868 0.176 0.000 0.950 98 T HN 0.233 nan 8.240 nan 0.000 0.441 99 V N 4.458 124.461 119.914 0.148 0.000 2.328 99 V HA 0.270 4.295 4.120 -0.159 0.000 0.278 99 V C -0.101 175.943 176.094 -0.083 0.000 1.021 99 V CA -0.775 61.483 62.300 -0.070 0.000 0.838 99 V CB 0.554 32.381 31.823 0.007 0.000 0.999 99 V HN 0.818 nan 8.190 nan 0.000 0.447 100 H N 6.364 125.283 119.070 -0.252 0.000 2.556 100 H HA 0.604 5.098 4.556 -0.103 0.000 0.310 100 H C -0.973 174.238 175.328 -0.195 0.000 1.057 100 H CA -0.197 55.737 56.048 -0.191 0.000 1.264 100 H CB 1.195 30.875 29.762 -0.137 0.000 1.404 100 H HN 0.514 nan 8.280 nan 0.000 0.462 101 L N 5.869 127.002 121.223 -0.150 0.000 2.303 101 L HA 0.420 4.665 4.340 -0.159 0.000 0.266 101 L C -2.221 174.628 176.870 -0.036 0.000 1.011 101 L CA -2.378 52.440 54.840 -0.036 0.000 0.818 101 L CB 2.014 44.040 42.059 -0.055 0.000 1.326 101 L HN 0.498 nan 8.230 nan 0.000 0.435 102 P HA 0.184 nan 4.420 nan 0.000 0.275 102 P C 0.523 177.781 177.300 -0.071 0.000 1.276 102 P CA 0.488 63.591 63.100 0.006 0.000 0.782 102 P CB 0.729 32.446 31.700 0.028 0.000 0.851 103 G N 2.409 111.090 108.800 -0.198 0.000 2.213 103 G HA2 -0.160 3.704 3.960 -0.159 0.000 0.226 103 G HA3 -0.160 3.704 3.960 -0.159 0.000 0.226 103 G C -0.111 174.271 174.900 -0.863 0.000 0.992 103 G CA -0.358 44.478 45.100 -0.439 0.000 0.632 103 G HN 0.623 nan 8.290 nan 0.000 0.511 104 H N -0.630 118.197 119.070 -0.406 0.000 2.996 104 H HA 0.750 5.182 4.556 -0.207 0.000 0.368 104 H C -0.604 174.226 175.328 -0.830 0.000 1.185 104 H CA -0.504 55.175 56.048 -0.614 0.000 1.160 104 H CB 1.659 30.971 29.762 -0.750 0.000 1.820 104 H HN 0.234 nan 8.280 nan 0.000 0.547 105 Q N 2.151 121.529 119.800 -0.703 0.000 2.304 105 Q HA 0.447 4.692 4.340 -0.159 0.000 0.270 105 Q C -1.631 174.064 176.000 -0.508 0.000 1.035 105 Q CA -0.753 54.701 55.803 -0.582 0.000 0.781 105 Q CB 1.401 29.912 28.738 -0.378 0.000 1.261 105 Q HN 0.423 nan 8.270 nan 0.000 0.444 106 F N 0.330 120.286 119.950 0.010 0.000 2.523 106 F HA 0.590 5.109 4.527 -0.014 0.000 0.329 106 F C 0.382 176.255 175.800 0.122 0.000 1.061 106 F CA -0.698 57.351 58.000 0.082 0.000 0.967 106 F CB 2.222 41.299 39.000 0.129 0.000 1.218 106 F HN 0.326 nan 8.300 nan 0.000 0.480 107 S N 1.461 117.383 115.700 0.370 0.000 2.566 107 S HA 0.791 5.166 4.470 -0.159 0.000 0.298 107 S C -1.798 173.032 174.600 0.383 0.000 1.083 107 S CA -0.386 57.994 58.200 0.299 0.000 0.978 107 S CB 0.907 64.222 63.200 0.192 0.000 1.073 107 S HN 0.457 nan 8.310 nan 0.000 0.491 108 F N 4.453 124.510 119.950 0.179 0.000 2.596 108 F HA 0.595 5.020 4.527 -0.169 0.000 0.311 108 F C -2.510 173.375 175.800 0.141 0.000 1.116 108 F CA -1.757 56.341 58.000 0.163 0.000 0.957 108 F CB 2.095 41.214 39.000 0.198 0.000 1.250 108 F HN 0.379 nan 8.300 nan 0.000 0.444 109 P HA 0.003 nan 4.420 nan 0.000 0.268 109 P C -0.749 176.485 177.300 -0.110 0.000 1.205 109 P CA -0.004 62.937 63.100 -0.266 0.000 0.771 109 P CB 0.669 32.164 31.700 -0.341 0.000 0.858 110 N N 3.231 121.941 118.700 0.015 0.000 3.050 110 N HA 0.025 4.670 4.740 -0.159 0.000 0.289 110 N C 1.191 176.733 175.510 0.054 0.000 1.209 110 N CA -0.031 53.070 53.050 0.085 0.000 1.154 110 N CB -0.400 38.127 38.487 0.066 0.000 1.444 110 N HN 0.251 nan 8.380 nan 0.000 0.529 111 R N 0.620 121.157 120.500 0.062 0.000 2.083 111 R HA -0.092 4.153 4.340 -0.159 0.000 0.237 111 R C 0.932 177.275 176.300 0.071 0.000 1.137 111 R CA 1.168 57.301 56.100 0.054 0.000 0.951 111 R CB -0.012 30.336 30.300 0.079 0.000 0.851 111 R HN 0.285 nan 8.270 nan 0.000 0.434 112 L N -0.291 120.994 121.223 0.103 0.000 2.599 112 L HA 0.189 4.434 4.340 -0.159 0.000 0.230 112 L C 0.961 177.862 176.870 0.052 0.000 1.141 112 L CA 0.974 55.866 54.840 0.087 0.000 0.877 112 L CB -0.307 41.824 42.059 0.121 0.000 1.009 112 L HN 0.469 nan 8.230 nan 0.000 0.447 113 G N 0.210 109.038 108.800 0.045 0.000 2.295 113 G HA2 -0.276 3.589 3.960 -0.159 0.000 0.287 113 G HA3 -0.276 3.589 3.960 -0.159 0.000 0.287 113 G C 0.257 175.160 174.900 0.004 0.000 1.055 113 G CA 0.096 45.208 45.100 0.019 0.000 0.922 113 G HN 0.280 nan 8.290 nan 0.000 0.503 114 L N -0.370 120.861 121.223 0.012 0.000 2.436 114 L HA 0.417 4.662 4.340 -0.159 0.000 0.265 114 L C 1.596 178.426 176.870 -0.066 0.000 1.168 114 L CA -0.091 54.738 54.840 -0.018 0.000 0.815 114 L CB 1.307 43.372 42.059 0.011 0.000 1.109 114 L HN 0.176 nan 8.230 nan 0.000 0.462 115 S N 0.326 115.975 115.700 -0.086 0.000 2.499 115 S HA 0.167 4.541 4.470 -0.159 0.000 0.225 115 S C 0.164 174.658 174.600 -0.177 0.000 1.050 115 S CA -0.022 58.116 58.200 -0.104 0.000 0.928 115 S CB 0.616 63.776 63.200 -0.067 0.000 0.803 115 S HN 0.535 nan 8.310 nan 0.000 0.506 116 V N -2.017 117.777 119.914 -0.201 0.000 3.202 116 V HA 0.638 4.663 4.120 -0.159 0.000 0.306 116 V C -1.710 174.228 176.094 -0.260 0.000 1.283 116 V CA -1.517 60.614 62.300 -0.281 0.000 1.065 116 V CB 1.205 32.948 31.823 -0.135 0.000 1.079 116 V HN 0.180 nan 8.190 nan 0.000 0.448 117 F N 0.751 120.686 119.950 -0.026 0.000 2.385 117 F HA 0.539 4.967 4.527 -0.164 0.000 0.360 117 F C 0.839 176.581 175.800 -0.098 0.000 1.122 117 F CA -0.380 57.600 58.000 -0.033 0.000 1.090 117 F CB 1.497 40.474 39.000 -0.038 0.000 1.150 117 F HN 0.585 nan 8.300 nan 0.000 0.472 118 D N 2.002 122.496 120.400 0.157 0.000 2.449 118 D HA -0.023 4.521 4.640 -0.159 0.000 0.210 118 D C -0.728 175.643 176.300 0.118 0.000 1.094 118 D CA 0.572 54.605 54.000 0.056 0.000 0.846 118 D CB 0.739 41.575 40.800 0.060 0.000 1.003 118 D HN 0.393 nan 8.370 nan 0.000 0.504 119 Y N 0.580 120.908 120.300 0.046 0.000 2.462 119 Y HA 0.468 4.922 4.550 -0.160 0.000 0.346 119 Y C -1.932 174.013 175.900 0.075 0.000 0.976 119 Y CA -1.347 56.781 58.100 0.047 0.000 1.044 119 Y CB 1.510 39.994 38.460 0.041 0.000 1.230 119 Y HN -0.226 nan 8.280 nan 0.000 0.455 120 F N 6.340 125.885 119.950 -0.675 0.000 2.604 120 F HA 0.516 4.946 4.527 -0.161 0.000 0.316 120 F C -2.042 173.403 175.800 -0.591 0.000 1.136 120 F CA -0.455 57.246 58.000 -0.498 0.000 0.989 120 F CB 1.282 40.098 39.000 -0.307 0.000 1.258 120 F HN 0.659 nan 8.300 nan 0.000 0.451 121 D N 2.587 122.191 120.400 -1.327 0.000 2.596 121 D HA 0.665 5.210 4.640 -0.159 0.000 0.262 121 D C -1.488 174.285 176.300 -0.879 0.000 1.210 121 D CA -0.486 52.996 54.000 -0.862 0.000 0.873 121 D CB 2.217 42.814 40.800 -0.339 0.000 1.408 121 D HN 0.601 nan 8.370 nan 0.000 0.441 122 T N -0.946 113.396 114.554 -0.353 0.000 2.886 122 T HA 0.583 4.838 4.350 -0.159 0.000 0.330 122 T C -1.900 172.869 174.700 0.114 0.000 1.488 122 T CA -0.552 61.461 62.100 -0.145 0.000 1.054 122 T CB 0.815 69.659 68.868 -0.039 0.000 1.348 122 T HN 0.827 nan 8.240 nan 0.000 0.489 123 H N 0.242 119.372 119.070 0.101 0.000 2.932 123 H HA 0.676 5.138 4.556 -0.156 0.000 0.307 123 H C 0.153 175.590 175.328 0.182 0.000 1.391 123 H CA -0.236 55.889 56.048 0.127 0.000 1.130 123 H CB 1.071 30.887 29.762 0.090 0.000 1.836 123 H HN 1.572 nan 8.280 nan 0.000 0.522 124 G N 0.314 109.274 108.800 0.267 0.000 2.472 124 G HA2 -0.202 3.663 3.960 -0.159 0.000 0.205 124 G HA3 -0.202 3.663 3.960 -0.159 0.000 0.205 124 G C -1.007 174.020 174.900 0.212 0.000 1.270 124 G CA -0.049 45.183 45.100 0.220 0.000 0.974 124 G HN 0.679 nan 8.290 nan 0.000 0.542 125 D N 0.784 121.327 120.400 0.239 0.000 3.032 125 D HA 0.425 4.970 4.640 -0.159 0.000 0.241 125 D C -0.310 176.074 176.300 0.141 0.000 1.196 125 D CA 0.798 54.906 54.000 0.181 0.000 0.927 125 D CB -0.217 40.693 40.800 0.183 0.000 1.129 125 D HN 0.385 nan 8.370 nan 0.000 0.458 126 F N -0.035 119.856 119.950 -0.099 0.000 2.581 126 F HA 0.276 4.710 4.527 -0.155 0.000 0.311 126 F C -0.957 174.771 175.800 -0.120 0.000 1.113 126 F CA -0.611 57.222 58.000 -0.279 0.000 0.935 126 F CB 1.957 40.578 39.000 -0.632 0.000 1.232 126 F HN -0.349 nan 8.300 nan 0.000 0.445 127 T N 7.233 121.209 114.554 -0.964 0.000 2.788 127 T HA 0.394 4.648 4.350 -0.159 0.000 0.296 127 T C -0.768 173.366 174.700 -0.943 0.000 1.009 127 T CA -0.368 61.340 62.100 -0.653 0.000 0.949 127 T CB 0.791 69.434 68.868 -0.375 0.000 0.946 127 T HN 0.600 nan 8.240 nan 0.000 0.453 128 L N 4.385 125.351 121.223 -0.428 0.000 2.426 128 L HA 0.443 4.688 4.340 -0.159 0.000 0.271 128 L C 1.263 178.087 176.870 -0.077 0.000 1.169 128 L CA 0.432 55.224 54.840 -0.080 0.000 0.836 128 L CB 0.406 42.625 42.059 0.266 0.000 1.112 128 L HN 0.757 nan 8.230 nan 0.000 0.465 129 R N 1.573 122.061 120.500 -0.020 0.000 2.555 129 R HA 0.378 4.623 4.340 -0.159 0.000 0.312 129 R C -0.357 175.954 176.300 0.019 0.000 0.938 129 R CA 0.109 56.197 56.100 -0.019 0.000 1.112 129 R CB 0.375 30.644 30.300 -0.051 0.000 1.535 129 R HN 0.544 nan 8.270 nan 0.000 0.525 130 S N 0.031 115.763 115.700 0.053 0.000 2.556 130 S HA 0.485 4.860 4.470 -0.159 0.000 0.280 130 S C -1.862 172.760 174.600 0.037 0.000 1.141 130 S CA -0.488 57.735 58.200 0.038 0.000 0.883 130 S CB 2.186 65.397 63.200 0.019 0.000 1.103 130 S HN 0.034 nan 8.310 nan 0.000 0.453 131 V N 4.002 123.936 119.914 0.033 0.000 2.524 131 V HA 0.807 4.832 4.120 -0.159 0.000 0.297 131 V C -0.502 175.656 176.094 0.106 0.000 1.035 131 V CA -0.449 61.883 62.300 0.054 0.000 0.867 131 V CB 1.445 33.312 31.823 0.074 0.000 1.004 131 V HN 1.022 nan 8.190 nan 0.000 0.426 132 S N 3.178 118.952 115.700 0.124 0.000 2.556 132 S HA 0.928 5.303 4.470 -0.159 0.000 0.271 132 S C -1.452 173.275 174.600 0.210 0.000 1.135 132 S CA -0.895 57.263 58.200 -0.070 0.000 0.858 132 S CB 2.247 65.353 63.200 -0.156 0.000 1.114 132 S HN 1.046 nan 8.310 nan 0.000 0.468 133 W N 0.474 121.775 121.300 0.001 0.000 3.083 133 W HA 0.896 5.459 4.660 -0.162 0.000 0.333 133 W C -0.813 175.717 176.519 0.018 0.000 1.217 133 W CA -0.655 56.703 57.345 0.022 0.000 1.170 133 W CB 0.722 30.209 29.460 0.045 0.000 1.437 133 W HN 1.156 nan 8.180 nan 0.000 0.557 134 E N 0.000 120.332 120.200 0.220 0.000 2.725 134 E HA 0.000 4.255 4.350 -0.159 0.000 0.291 134 E CA 0.000 56.468 56.400 0.113 0.000 0.976 134 E CB 0.000 29.707 29.700 0.011 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440