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 2w9s_1_F DATA FIRST_RESID 1 DATA SEQUENCE TLSIIVAHDK QRVIGYQNQL PWHLPNDLKH IKQLTTGNTL VMARKTFESI DATA SEQUENCE GKPLPNRRNV VLTNQASFHH EGVDVINSLD EIKELSGHVF IFGGQTLYEA DATA SEQUENCE MIDQVDDMYI TVIDGKFQGD TFFPPYTFED WEVESSVEGQ LDEKNTIPHT DATA SEQUENCE FLHLVRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.009 62.100 -0.152 0.000 1.349 1 T CB 0.000 68.571 68.868 -0.495 0.000 0.612 2 L N 2.650 123.890 121.223 0.028 0.000 2.298 2 L HA 0.819 5.159 4.340 0.001 0.000 0.284 2 L C -0.695 176.226 176.870 0.085 0.000 1.013 2 L CA 0.128 55.002 54.840 0.058 0.000 0.824 2 L CB 1.272 43.370 42.059 0.065 0.000 1.221 2 L HN 0.711 nan 8.230 nan 0.000 0.418 3 S N 5.224 120.945 115.700 0.035 0.000 2.513 3 S HA 0.625 5.095 4.470 0.001 0.000 0.299 3 S C -0.168 174.554 174.600 0.204 0.000 1.087 3 S CA -0.548 57.722 58.200 0.117 0.000 1.012 3 S CB 1.483 64.718 63.200 0.059 0.000 1.044 3 S HN 0.539 nan 8.310 nan 0.000 0.485 4 I N 2.642 123.369 120.570 0.261 0.000 2.575 4 I HA 0.320 4.490 4.170 0.001 0.000 0.285 4 I C -0.206 176.155 176.117 0.408 0.000 1.085 4 I CA 0.054 61.559 61.300 0.341 0.000 1.403 4 I CB 0.554 38.713 38.000 0.265 0.000 1.409 4 I HN 0.516 nan 8.210 nan 0.000 0.557 5 I N 7.084 127.928 120.570 0.458 0.000 2.466 5 I HA 0.613 4.783 4.170 0.001 0.000 0.289 5 I C -1.532 174.699 176.117 0.190 0.000 1.026 5 I CA -0.476 61.039 61.300 0.359 0.000 1.078 5 I CB 1.669 39.901 38.000 0.386 0.000 1.249 5 I HN 0.336 nan 8.210 nan 0.000 0.429 6 V N 6.621 126.528 119.914 -0.012 0.000 3.048 6 V HA 0.863 4.984 4.120 0.001 0.000 0.303 6 V C -1.215 174.789 176.094 -0.149 0.000 1.214 6 V CA -0.229 61.964 62.300 -0.179 0.000 0.984 6 V CB 2.167 33.530 31.823 -0.768 0.000 1.054 6 V HN 0.848 nan 8.190 nan 0.000 0.430 7 A N 4.074 126.873 122.820 -0.036 0.000 2.304 7 A HA 0.934 5.254 4.320 0.001 0.000 0.314 7 A C -0.986 176.676 177.584 0.131 0.000 1.187 7 A CA -0.212 51.819 52.037 -0.009 0.000 0.810 7 A CB 0.660 19.781 19.000 0.201 0.000 1.183 7 A HN 1.702 nan 8.150 nan 0.000 0.487 8 H N 0.240 119.255 119.070 -0.091 0.000 2.895 8 H HA 0.737 5.293 4.556 0.000 0.000 0.373 8 H C -0.616 174.588 175.328 -0.207 0.000 1.174 8 H CA -0.657 55.393 56.048 0.004 0.000 1.144 8 H CB 1.076 30.836 29.762 -0.003 0.000 1.793 8 H HN 0.510 nan 8.280 nan 0.000 0.551 9 D N 0.622 121.113 120.400 0.152 0.000 2.469 9 D HA 0.122 4.762 4.640 0.001 0.000 0.278 9 D C 0.694 177.088 176.300 0.156 0.000 1.231 9 D CA -0.696 53.309 54.000 0.008 0.000 1.075 9 D CB 0.707 41.634 40.800 0.212 0.000 1.121 9 D HN 0.451 nan 8.370 nan 0.000 0.571 10 K N -1.119 119.306 120.400 0.043 0.000 2.283 10 K HA -0.054 4.266 4.320 0.001 0.000 0.202 10 K C 1.655 178.247 176.600 -0.013 0.000 1.048 10 K CA 0.840 57.136 56.287 0.015 0.000 0.948 10 K CB -0.022 32.453 32.500 -0.040 0.000 0.742 10 K HN 0.456 nan 8.250 nan 0.000 0.458 11 Q N 0.094 119.877 119.800 -0.029 0.000 2.424 11 Q HA 0.066 4.406 4.340 0.001 0.000 0.204 11 Q C 0.068 175.936 176.000 -0.220 0.000 0.933 11 Q CA 0.132 55.852 55.803 -0.138 0.000 0.929 11 Q CB 0.388 29.024 28.738 -0.170 0.000 1.037 11 Q HN 0.269 nan 8.270 nan 0.000 0.511 12 R N -1.097 119.321 120.500 -0.137 0.000 3.862 12 R HA -0.095 4.245 4.340 0.001 0.000 0.398 12 R C -0.490 175.864 176.300 0.090 0.000 1.110 12 R CA 0.210 56.183 56.100 -0.212 0.000 1.010 12 R CB -2.388 27.764 30.300 -0.246 0.000 1.613 12 R HN -0.014 nan 8.270 nan 0.000 0.530 13 V N 2.702 122.734 119.914 0.197 0.000 2.529 13 V HA 0.003 4.123 4.120 0.001 0.000 0.292 13 V C 1.820 178.247 176.094 0.555 0.000 1.028 13 V CA 1.269 63.849 62.300 0.467 0.000 1.074 13 V CB 0.691 32.796 31.823 0.470 0.000 0.958 13 V HN 0.341 nan 8.190 nan 0.000 0.481 14 I N 1.748 122.614 120.570 0.493 0.000 4.227 14 I HA 0.694 4.864 4.170 0.001 0.000 0.334 14 I C 0.728 176.963 176.117 0.197 0.000 1.341 14 I CA 0.163 61.703 61.300 0.400 0.000 1.123 14 I CB 0.672 38.908 38.000 0.393 0.000 1.097 14 I HN 0.639 nan 8.210 nan 0.000 0.399 15 G N 0.632 109.539 108.800 0.178 0.000 2.523 15 G HA2 0.428 4.388 3.960 0.001 0.000 0.291 15 G HA3 0.428 4.388 3.960 0.001 0.000 0.291 15 G C -2.553 172.432 174.900 0.142 0.000 1.450 15 G CA -0.534 44.592 45.100 0.043 0.000 0.790 15 G HN 0.091 nan 8.290 nan 0.000 0.496 16 Y N 0.655 120.929 120.300 -0.043 0.000 2.346 16 Y HA 0.479 5.029 4.550 0.000 0.000 0.332 16 Y C 0.636 176.512 175.900 -0.041 0.000 0.985 16 Y CA -0.432 57.662 58.100 -0.009 0.000 1.112 16 Y CB 1.509 39.978 38.460 0.014 0.000 1.170 16 Y HN 0.819 nan 8.280 nan 0.000 0.447 17 Q N 5.665 125.156 119.800 -0.516 0.000 2.435 17 Q HA -0.400 3.941 4.340 0.001 0.000 0.312 17 Q C -0.100 175.805 176.000 -0.158 0.000 1.333 17 Q CA 1.018 56.610 55.803 -0.350 0.000 0.883 17 Q CB -1.235 27.260 28.738 -0.405 0.000 1.170 17 Q HN 0.964 nan 8.270 nan 0.000 0.443 18 N N -0.687 117.944 118.700 -0.116 0.000 2.714 18 N HA -0.212 4.529 4.740 0.001 0.000 0.250 18 N C -0.116 175.345 175.510 -0.083 0.000 1.117 18 N CA 1.862 54.864 53.050 -0.080 0.000 0.719 18 N CB -0.403 38.042 38.487 -0.070 0.000 1.081 18 N HN 0.787 nan 8.380 nan 0.000 0.557 19 Q N 0.116 119.862 119.800 -0.089 0.000 2.413 19 Q HA 0.614 4.954 4.340 0.001 0.000 0.276 19 Q C -0.878 174.980 176.000 -0.237 0.000 1.099 19 Q CA -0.729 54.997 55.803 -0.129 0.000 0.814 19 Q CB 1.478 30.166 28.738 -0.084 0.000 1.379 19 Q HN 0.239 nan 8.270 nan 0.000 0.436 20 L N 4.748 125.745 121.223 -0.376 0.000 2.265 20 L HA 0.295 4.635 4.340 0.001 0.000 0.288 20 L C -1.771 174.604 176.870 -0.824 0.000 1.058 20 L CA -1.771 52.592 54.840 -0.795 0.000 0.809 20 L CB 1.049 42.547 42.059 -0.934 0.000 1.179 20 L HN 0.692 nan 8.230 nan 0.000 0.429 21 P HA -0.115 nan 4.420 nan 0.000 0.218 21 P C -0.512 176.390 177.300 -0.663 0.000 1.149 21 P CA 0.835 63.493 63.100 -0.735 0.000 0.817 21 P CB 0.096 31.285 31.700 -0.851 0.000 0.785 22 W N -1.077 119.914 121.300 -0.514 0.000 2.436 22 W HA 0.566 5.227 4.660 0.001 0.000 0.347 22 W C -0.253 176.215 176.519 -0.086 0.000 1.136 22 W CA -1.002 56.169 57.345 -0.291 0.000 1.286 22 W CB -0.175 29.138 29.460 -0.245 0.000 1.253 22 W HN -0.120 nan 8.180 nan 0.000 0.617 23 H N 2.504 121.628 119.070 0.089 0.000 2.638 23 H HA 0.502 5.059 4.556 0.001 0.000 0.317 23 H C -1.735 173.650 175.328 0.094 0.000 1.006 23 H CA -1.071 55.005 56.048 0.046 0.000 1.222 23 H CB 0.983 30.743 29.762 -0.003 0.000 1.419 23 H HN 0.487 nan 8.280 nan 0.000 0.489 24 L N 8.966 130.036 121.223 -0.254 0.000 2.454 24 L HA 0.386 4.726 4.340 0.001 0.000 0.258 24 L C -2.109 174.589 176.870 -0.287 0.000 1.025 24 L CA -2.346 52.337 54.840 -0.261 0.000 0.901 24 L CB 1.830 43.770 42.059 -0.199 0.000 1.210 24 L HN 0.546 nan 8.230 nan 0.000 0.457 25 P HA -0.094 nan 4.420 nan 0.000 0.217 25 P C 0.961 178.231 177.300 -0.049 0.000 1.148 25 P CA 1.115 64.108 63.100 -0.177 0.000 0.828 25 P CB 0.370 31.998 31.700 -0.120 0.000 0.783 26 N N -0.671 118.018 118.700 -0.018 0.000 2.223 26 N HA -0.160 4.580 4.740 0.001 0.000 0.185 26 N C 1.506 177.130 175.510 0.190 0.000 1.016 26 N CA 1.349 54.469 53.050 0.117 0.000 0.863 26 N CB -0.884 37.774 38.487 0.285 0.000 0.983 26 N HN 0.215 nan 8.380 nan 0.000 0.429 27 D N 0.266 120.750 120.400 0.140 0.000 2.123 27 D HA 0.010 4.650 4.640 0.001 0.000 0.200 27 D C 2.051 178.458 176.300 0.178 0.000 0.976 27 D CA 0.537 54.681 54.000 0.240 0.000 0.831 27 D CB 0.006 40.880 40.800 0.123 0.000 0.974 27 D HN 0.115 nan 8.370 nan 0.000 0.469 28 L N 0.280 121.553 121.223 0.082 0.000 2.042 28 L HA -0.174 4.166 4.340 0.001 0.000 0.210 28 L C 2.627 179.520 176.870 0.039 0.000 1.076 28 L CA 1.369 56.245 54.840 0.060 0.000 0.749 28 L CB -0.649 41.427 42.059 0.028 0.000 0.893 28 L HN 0.100 nan 8.230 nan 0.000 0.432 29 K N -0.716 119.702 120.400 0.030 0.000 2.148 29 K HA -0.231 4.089 4.320 0.001 0.000 0.204 29 K C 2.242 178.827 176.600 -0.024 0.000 1.050 29 K CA 1.124 57.408 56.287 -0.004 0.000 0.942 29 K CB -0.192 32.306 32.500 -0.003 0.000 0.724 29 K HN 0.412 nan 8.250 nan 0.000 0.446 30 H N 0.655 119.651 119.070 -0.123 0.000 2.319 30 H HA -0.126 4.430 4.556 0.000 0.000 0.299 30 H C 2.076 177.292 175.328 -0.188 0.000 1.092 30 H CA 2.071 57.989 56.048 -0.215 0.000 1.302 30 H CB 0.009 29.631 29.762 -0.234 0.000 1.373 30 H HN 0.199 nan 8.280 nan 0.000 0.497 31 I N 0.931 121.425 120.570 -0.127 0.000 2.163 31 I HA -0.287 3.883 4.170 0.001 0.000 0.243 31 I C 2.865 178.821 176.117 -0.268 0.000 1.085 31 I CA 1.413 62.594 61.300 -0.197 0.000 1.347 31 I CB -0.295 37.726 38.000 0.036 0.000 1.044 31 I HN 0.240 nan 8.210 nan 0.000 0.408 32 K N 0.859 121.158 120.400 -0.168 0.000 2.057 32 K HA -0.245 4.075 4.320 0.001 0.000 0.207 32 K C 2.112 178.585 176.600 -0.212 0.000 1.049 32 K CA 1.666 57.853 56.287 -0.166 0.000 0.931 32 K CB -0.034 32.407 32.500 -0.099 0.000 0.714 32 K HN 0.398 nan 8.250 nan 0.000 0.440 33 Q N 0.229 119.892 119.800 -0.228 0.000 2.123 33 Q HA -0.065 4.275 4.340 0.001 0.000 0.199 33 Q C 2.208 178.027 176.000 -0.301 0.000 0.966 33 Q CA 1.118 56.787 55.803 -0.222 0.000 0.845 33 Q CB 0.071 28.694 28.738 -0.191 0.000 0.907 33 Q HN 0.311 nan 8.270 nan 0.000 0.439 34 L N -0.113 120.825 121.223 -0.475 0.000 2.131 34 L HA -0.090 4.250 4.340 0.001 0.000 0.206 34 L C 2.405 178.863 176.870 -0.687 0.000 1.087 34 L CA 1.532 56.002 54.840 -0.617 0.000 0.767 34 L CB -0.188 41.297 42.059 -0.956 0.000 0.917 34 L HN 0.359 nan 8.230 nan 0.000 0.441 35 T N -6.051 108.077 114.554 -0.710 0.000 3.001 35 T HA 0.066 4.416 4.350 0.001 0.000 0.251 35 T C 0.903 175.404 174.700 -0.331 0.000 1.040 35 T CA -0.162 61.509 62.100 -0.715 0.000 0.985 35 T CB -0.240 68.147 68.868 -0.803 0.000 1.011 35 T HN -0.035 nan 8.240 nan 0.000 0.509 36 T N 2.385 116.789 114.554 -0.251 0.000 2.908 36 T HA 0.417 4.767 4.350 0.001 0.000 0.301 36 T C 1.508 176.150 174.700 -0.097 0.000 1.019 36 T CA 1.103 63.112 62.100 -0.151 0.000 1.152 36 T CB 0.087 68.881 68.868 -0.123 0.000 0.966 36 T HN 0.815 nan 8.240 nan 0.000 0.540 37 G N 3.552 112.313 108.800 -0.065 0.000 2.179 37 G HA2 -0.267 3.693 3.960 0.001 0.000 0.260 37 G HA3 -0.267 3.693 3.960 0.001 0.000 0.260 37 G C 0.254 175.156 174.900 0.003 0.000 0.977 37 G CA 0.384 45.469 45.100 -0.025 0.000 0.641 37 G HN 0.704 nan 8.290 nan 0.000 0.533 38 N N -1.033 117.664 118.700 -0.005 0.000 2.992 38 N HA 0.695 5.436 4.740 0.001 0.000 0.338 38 N C -0.529 175.007 175.510 0.044 0.000 1.376 38 N CA -0.211 52.879 53.050 0.066 0.000 0.778 38 N CB 0.795 39.384 38.487 0.171 0.000 1.232 38 N HN 0.063 nan 8.380 nan 0.000 0.581 39 T N 0.895 115.512 114.554 0.105 0.000 2.824 39 T HA 0.487 4.837 4.350 0.001 0.000 0.282 39 T C -0.920 173.836 174.700 0.092 0.000 0.993 39 T CA -0.541 61.597 62.100 0.064 0.000 0.967 39 T CB 0.600 69.508 68.868 0.066 0.000 0.960 39 T HN 0.157 nan 8.240 nan 0.000 0.441 40 L N 2.873 124.088 121.223 -0.014 0.000 2.317 40 L HA 0.734 5.074 4.340 0.001 0.000 0.281 40 L C -0.578 176.291 176.870 -0.002 0.000 1.024 40 L CA -1.169 53.649 54.840 -0.038 0.000 0.810 40 L CB 1.680 43.546 42.059 -0.321 0.000 1.240 40 L HN 0.302 nan 8.230 nan 0.000 0.427 41 V N 4.463 124.421 119.914 0.074 0.000 2.448 41 V HA 0.583 4.703 4.120 0.001 0.000 0.295 41 V C -0.012 176.137 176.094 0.092 0.000 1.025 41 V CA -0.458 61.874 62.300 0.054 0.000 0.859 41 V CB 1.612 33.470 31.823 0.059 0.000 0.988 41 V HN 0.837 nan 8.190 nan 0.000 0.431 42 M N 3.523 123.154 119.600 0.053 0.000 2.484 42 M HA 0.931 5.411 4.480 0.001 0.000 0.289 42 M C -0.429 175.867 176.300 -0.006 0.000 1.206 42 M CA -0.691 54.663 55.300 0.089 0.000 0.892 42 M CB 2.142 34.890 32.600 0.247 0.000 1.712 42 M HN 0.568 nan 8.290 nan 0.000 0.462 43 A N 2.086 124.885 122.820 -0.036 0.000 2.448 43 A HA 0.253 4.573 4.320 0.001 0.000 0.239 43 A C 1.077 178.620 177.584 -0.067 0.000 1.080 43 A CA 0.025 52.017 52.037 -0.076 0.000 0.779 43 A CB 0.258 19.211 19.000 -0.079 0.000 1.026 43 A HN 1.108 nan 8.150 nan 0.000 0.499 44 R N 0.453 120.863 120.500 -0.151 0.000 2.091 44 R HA -0.170 4.170 4.340 0.001 0.000 0.238 44 R C 1.736 178.042 176.300 0.011 0.000 1.136 44 R CA 2.202 58.187 56.100 -0.192 0.000 0.959 44 R CB -0.254 29.870 30.300 -0.293 0.000 0.856 44 R HN 0.813 nan 8.270 nan 0.000 0.437 45 K N -0.796 119.600 120.400 -0.008 0.000 2.097 45 K HA -0.066 4.254 4.320 0.001 0.000 0.205 45 K C 2.030 178.646 176.600 0.026 0.000 1.050 45 K CA 1.892 58.185 56.287 0.011 0.000 0.938 45 K CB 0.003 32.491 32.500 -0.020 0.000 0.718 45 K HN 0.209 nan 8.250 nan 0.000 0.442 46 T N 0.802 115.377 114.554 0.035 0.000 2.674 46 T HA -0.169 4.182 4.350 0.001 0.000 0.265 46 T C 1.419 176.188 174.700 0.116 0.000 1.039 46 T CA 1.356 63.493 62.100 0.062 0.000 1.150 46 T CB -0.376 68.539 68.868 0.079 0.000 0.864 46 T HN 0.205 nan 8.240 nan 0.000 0.427 47 F N 1.943 121.903 119.950 0.016 0.000 2.120 47 F HA -0.152 4.375 4.527 0.001 0.000 0.300 47 F C 2.272 178.089 175.800 0.028 0.000 1.095 47 F CA 1.598 59.609 58.000 0.019 0.000 1.249 47 F CB -0.252 38.743 39.000 -0.009 0.000 0.995 47 F HN 0.210 nan 8.300 nan 0.000 0.480 48 E N -0.989 119.254 120.200 0.072 0.000 2.152 48 E HA -0.171 4.179 4.350 0.001 0.000 0.192 48 E C 2.381 178.926 176.600 -0.093 0.000 0.983 48 E CA 0.969 57.360 56.400 -0.015 0.000 0.818 48 E CB -0.241 29.520 29.700 0.103 0.000 0.758 48 E HN 0.340 nan 8.360 nan 0.000 0.467 49 S N 0.511 116.172 115.700 -0.065 0.000 2.368 49 S HA -0.133 4.337 4.470 0.001 0.000 0.225 49 S C 1.923 176.460 174.600 -0.105 0.000 1.030 49 S CA 0.904 59.060 58.200 -0.073 0.000 0.999 49 S CB -0.106 63.061 63.200 -0.055 0.000 0.844 49 S HN 0.186 nan 8.310 nan 0.000 0.459 50 I N 0.296 120.785 120.570 -0.134 0.000 2.252 50 I HA 0.026 4.196 4.170 0.001 0.000 0.245 50 I C 2.047 178.033 176.117 -0.218 0.000 1.102 50 I CA 0.956 62.169 61.300 -0.145 0.000 1.385 50 I CB -0.496 37.430 38.000 -0.124 0.000 1.064 50 I HN 0.572 nan 8.210 nan 0.000 0.414 51 G N 1.471 110.048 108.800 -0.372 0.000 2.175 51 G HA2 -0.219 3.741 3.960 0.001 0.000 0.244 51 G HA3 -0.219 3.741 3.960 0.001 0.000 0.244 51 G C 0.213 174.895 174.900 -0.362 0.000 0.982 51 G CA 0.390 45.294 45.100 -0.327 0.000 0.641 51 G HN 0.468 nan 8.290 nan 0.000 0.527 52 K N -1.343 118.746 120.400 -0.519 0.000 2.685 52 K HA 0.517 4.837 4.320 0.001 0.000 0.290 52 K C -3.617 172.812 176.600 -0.285 0.000 1.018 52 K CA -1.546 54.550 56.287 -0.318 0.000 0.860 52 K CB 0.899 33.344 32.500 -0.092 0.000 1.498 52 K HN -0.015 nan 8.250 nan 0.000 0.390 53 P HA 0.180 nan 4.420 nan 0.000 0.272 53 P C -0.451 176.834 177.300 -0.024 0.000 1.223 53 P CA -0.650 62.490 63.100 0.066 0.000 0.784 53 P CB 0.294 32.031 31.700 0.062 0.000 0.923 54 L N 4.079 125.265 121.223 -0.062 0.000 2.349 54 L HA 0.351 4.691 4.340 0.001 0.000 0.275 54 L C -1.994 174.833 176.870 -0.072 0.000 1.115 54 L CA -2.124 52.663 54.840 -0.089 0.000 0.820 54 L CB -0.568 41.391 42.059 -0.167 0.000 1.135 54 L HN 0.260 nan 8.230 nan 0.000 0.445 55 P HA 0.214 nan 4.420 nan 0.000 0.274 55 P C -0.084 177.184 177.300 -0.052 0.000 1.231 55 P CA -0.168 62.909 63.100 -0.039 0.000 0.790 55 P CB 0.406 32.089 31.700 -0.028 0.000 0.951 56 N N -0.587 118.091 118.700 -0.038 0.000 2.776 56 N HA -0.177 4.564 4.740 0.001 0.000 0.250 56 N C -0.066 175.412 175.510 -0.054 0.000 1.112 56 N CA 1.116 54.142 53.050 -0.040 0.000 0.733 56 N CB -1.171 37.291 38.487 -0.042 0.000 1.097 56 N HN 0.683 nan 8.380 nan 0.000 0.558 57 R N -1.341 119.124 120.500 -0.059 0.000 2.747 57 R HA 0.484 4.824 4.340 0.001 0.000 0.272 57 R C -0.878 175.392 176.300 -0.051 0.000 1.032 57 R CA -0.974 55.088 56.100 -0.063 0.000 0.896 57 R CB 1.628 31.863 30.300 -0.108 0.000 1.253 57 R HN 0.061 nan 8.270 nan 0.000 0.461 58 R N 1.523 122.000 120.500 -0.038 0.000 2.267 58 R HA 0.236 4.576 4.340 0.001 0.000 0.319 58 R C -0.913 175.358 176.300 -0.048 0.000 1.067 58 R CA -0.210 55.874 56.100 -0.027 0.000 0.936 58 R CB 0.584 30.881 30.300 -0.006 0.000 1.006 58 R HN 0.576 nan 8.270 nan 0.000 0.452 59 N N 3.677 122.347 118.700 -0.050 0.000 2.419 59 N HA 0.213 4.953 4.740 0.001 0.000 0.277 59 N C -1.244 174.226 175.510 -0.065 0.000 1.006 59 N CA -0.416 52.592 53.050 -0.070 0.000 0.923 59 N CB 2.250 40.704 38.487 -0.055 0.000 1.140 59 N HN 0.211 nan 8.380 nan 0.000 0.488 60 V N 2.674 122.550 119.914 -0.064 0.000 2.540 60 V HA 0.382 4.503 4.120 0.001 0.000 0.302 60 V C 0.047 176.084 176.094 -0.096 0.000 1.035 60 V CA -0.761 61.502 62.300 -0.062 0.000 0.873 60 V CB 2.049 33.855 31.823 -0.028 0.000 0.992 60 V HN 0.286 nan 8.190 nan 0.000 0.428 61 V N 5.613 125.437 119.914 -0.151 0.000 2.459 61 V HA 0.484 4.605 4.120 0.001 0.000 0.295 61 V C -0.438 175.525 176.094 -0.218 0.000 1.029 61 V CA -0.659 61.494 62.300 -0.245 0.000 0.874 61 V CB 1.782 33.304 31.823 -0.501 0.000 0.985 61 V HN 0.687 nan 8.190 nan 0.000 0.438 62 L N 4.820 125.929 121.223 -0.190 0.000 2.265 62 L HA 0.836 5.176 4.340 0.001 0.000 0.289 62 L C -0.180 176.573 176.870 -0.195 0.000 1.033 62 L CA 0.851 55.605 54.840 -0.143 0.000 0.814 62 L CB 1.384 43.389 42.059 -0.089 0.000 1.203 62 L HN 0.829 nan 8.230 nan 0.000 0.423 63 T N 2.758 117.203 114.554 -0.182 0.000 2.889 63 T HA 0.381 4.732 4.350 0.001 0.000 0.315 63 T C 0.134 174.783 174.700 -0.086 0.000 1.291 63 T CA -0.584 61.406 62.100 -0.183 0.000 1.028 63 T CB 1.171 69.836 68.868 -0.338 0.000 1.235 63 T HN 0.638 nan 8.240 nan 0.000 0.491 64 N N 1.801 120.469 118.700 -0.055 0.000 2.280 64 N HA 0.102 4.842 4.740 0.001 0.000 0.192 64 N C -0.002 175.513 175.510 0.009 0.000 1.109 64 N CA 0.162 53.201 53.050 -0.018 0.000 0.855 64 N CB 0.427 38.905 38.487 -0.015 0.000 0.974 64 N HN 0.612 nan 8.380 nan 0.000 0.482 65 Q N 0.411 120.222 119.800 0.019 0.000 2.286 65 Q HA 0.253 4.593 4.340 0.001 0.000 0.265 65 Q C 0.611 176.678 176.000 0.112 0.000 1.080 65 Q CA -0.241 55.604 55.803 0.072 0.000 0.906 65 Q CB 0.963 29.767 28.738 0.111 0.000 1.227 65 Q HN 0.166 nan 8.270 nan 0.000 0.409 66 A N 2.409 125.280 122.820 0.085 0.000 2.168 66 A HA -0.106 4.214 4.320 0.001 0.000 0.215 66 A C 1.895 179.540 177.584 0.102 0.000 1.152 66 A CA 1.215 53.301 52.037 0.082 0.000 0.716 66 A CB 0.048 19.076 19.000 0.048 0.000 0.794 66 A HN 0.706 nan 8.150 nan 0.000 0.465 67 S N -1.479 114.296 115.700 0.124 0.000 2.558 67 S HA 0.167 4.637 4.470 0.001 0.000 0.217 67 S C 0.369 175.115 174.600 0.243 0.000 0.975 67 S CA -0.489 57.792 58.200 0.136 0.000 0.912 67 S CB -0.624 62.642 63.200 0.110 0.000 0.776 67 S HN 0.369 nan 8.310 nan 0.000 0.526 68 F N 6.090 126.110 119.950 0.117 0.000 2.578 68 F HA 0.253 4.780 4.527 0.000 0.000 0.381 68 F C 0.580 176.483 175.800 0.170 0.000 1.069 68 F CA -0.174 57.891 58.000 0.107 0.000 1.231 68 F CB 0.287 39.302 39.000 0.024 0.000 1.086 68 F HN 0.383 nan 8.300 nan 0.000 0.564 69 H N 4.364 122.984 119.070 -0.749 0.000 2.980 69 H HA 0.481 5.037 4.556 0.000 0.000 0.367 69 H C -1.651 173.260 175.328 -0.695 0.000 1.206 69 H CA -0.980 54.737 56.048 -0.551 0.000 1.126 69 H CB 1.780 31.392 29.762 -0.249 0.000 1.838 69 H HN 0.747 nan 8.280 nan 0.000 0.552 70 H N 1.144 119.936 119.070 -0.464 0.000 3.140 70 H HA 0.089 4.645 4.556 0.000 0.000 0.336 70 H C -0.482 174.777 175.328 -0.115 0.000 1.142 70 H CA -0.281 55.578 56.048 -0.314 0.000 1.308 70 H CB 1.791 31.361 29.762 -0.319 0.000 1.970 70 H HN 0.720 nan 8.280 nan 0.000 0.521 71 E N 2.279 122.383 120.200 -0.160 0.000 2.204 71 E HA 0.054 4.405 4.350 0.001 0.000 0.194 71 E C 1.752 178.434 176.600 0.136 0.000 0.989 71 E CA 1.169 57.565 56.400 -0.007 0.000 0.824 71 E CB 0.161 29.813 29.700 -0.081 0.000 0.756 71 E HN 0.630 nan 8.360 nan 0.000 0.477 72 G N 0.655 109.684 108.800 0.382 0.000 3.434 72 G HA2 0.315 4.276 3.960 0.001 0.000 0.258 72 G HA3 0.315 4.276 3.960 0.001 0.000 0.258 72 G C 0.023 174.998 174.900 0.126 0.000 1.128 72 G CA 0.292 45.534 45.100 0.236 0.000 0.792 72 G HN 0.166 nan 8.290 nan 0.000 0.539 73 V N -3.417 116.555 119.914 0.098 0.000 3.040 73 V HA 0.685 4.806 4.120 0.001 0.000 0.312 73 V C -1.676 174.424 176.094 0.010 0.000 1.115 73 V CA -1.361 60.926 62.300 -0.023 0.000 0.998 73 V CB 2.533 34.237 31.823 -0.198 0.000 1.042 73 V HN -0.103 nan 8.190 nan 0.000 0.433 74 D N 1.697 122.093 120.400 -0.008 0.000 2.168 74 D HA 0.620 5.260 4.640 0.001 0.000 0.246 74 D C -0.423 175.882 176.300 0.008 0.000 1.050 74 D CA -0.054 53.952 54.000 0.010 0.000 0.857 74 D CB 2.112 42.914 40.800 0.004 0.000 1.169 74 D HN 0.573 nan 8.370 nan 0.000 0.453 75 V N 2.819 122.756 119.914 0.039 0.000 2.532 75 V HA 0.530 4.650 4.120 0.001 0.000 0.295 75 V C 0.532 176.631 176.094 0.009 0.000 1.041 75 V CA -0.729 61.594 62.300 0.038 0.000 0.926 75 V CB 1.318 33.219 31.823 0.129 0.000 0.992 75 V HN 0.415 nan 8.190 nan 0.000 0.457 76 I N 0.720 121.278 120.570 -0.022 0.000 3.042 76 I HA 0.679 4.849 4.170 0.001 0.000 0.310 76 I C -0.004 176.096 176.117 -0.028 0.000 1.117 76 I CA -0.726 60.564 61.300 -0.016 0.000 1.003 76 I CB 2.536 40.526 38.000 -0.016 0.000 1.228 76 I HN 0.368 nan 8.210 nan 0.000 0.443 77 N N 1.196 119.886 118.700 -0.016 0.000 2.145 77 N HA 0.120 4.860 4.740 0.001 0.000 0.219 77 N C -0.324 175.176 175.510 -0.016 0.000 1.266 77 N CA 0.236 53.275 53.050 -0.018 0.000 0.902 77 N CB 1.104 39.589 38.487 -0.004 0.000 1.078 77 N HN 0.833 nan 8.380 nan 0.000 0.513 78 S N -0.948 114.745 115.700 -0.012 0.000 2.579 78 S HA 0.451 4.921 4.470 0.001 0.000 0.272 78 S C 0.828 175.426 174.600 -0.004 0.000 1.141 78 S CA -0.701 57.494 58.200 -0.008 0.000 0.843 78 S CB 1.153 64.352 63.200 -0.002 0.000 1.122 78 S HN -0.044 nan 8.310 nan 0.000 0.468 79 L N 0.774 121.996 121.223 -0.000 0.000 2.127 79 L HA -0.094 4.246 4.340 0.001 0.000 0.211 79 L C 1.851 178.728 176.870 0.012 0.000 1.089 79 L CA 1.326 56.170 54.840 0.007 0.000 0.757 79 L CB -0.546 41.520 42.059 0.012 0.000 0.899 79 L HN 0.724 nan 8.230 nan 0.000 0.434 80 D N 0.179 120.585 120.400 0.009 0.000 2.219 80 D HA -0.160 4.481 4.640 0.001 0.000 0.205 80 D C 1.948 178.255 176.300 0.012 0.000 0.970 80 D CA 0.971 54.978 54.000 0.011 0.000 0.851 80 D CB 0.007 40.813 40.800 0.009 0.000 0.943 80 D HN 0.490 nan 8.370 nan 0.000 0.488 81 E N 0.369 120.575 120.200 0.009 0.000 2.265 81 E HA -0.122 4.228 4.350 0.001 0.000 0.196 81 E C 2.183 178.791 176.600 0.013 0.000 0.996 81 E CA 0.253 56.659 56.400 0.009 0.000 0.832 81 E CB 0.022 29.725 29.700 0.005 0.000 0.756 81 E HN 0.377 nan 8.360 nan 0.000 0.491 82 I N 1.587 122.167 120.570 0.017 0.000 2.226 82 I HA -0.296 3.874 4.170 0.001 0.000 0.245 82 I C 2.067 178.201 176.117 0.028 0.000 1.100 82 I CA 1.356 62.671 61.300 0.025 0.000 1.374 82 I CB -0.193 37.827 38.000 0.032 0.000 1.057 82 I HN 0.049 nan 8.210 nan 0.000 0.413 83 K N 0.833 121.248 120.400 0.025 0.000 2.283 83 K HA -0.146 4.175 4.320 0.001 0.000 0.202 83 K C 1.659 178.271 176.600 0.020 0.000 1.048 83 K CA 1.149 57.450 56.287 0.024 0.000 0.948 83 K CB -0.279 32.233 32.500 0.021 0.000 0.742 83 K HN 0.399 nan 8.250 nan 0.000 0.458 84 E N 1.102 121.313 120.200 0.018 0.000 2.274 84 E HA -0.029 4.321 4.350 0.001 0.000 0.194 84 E C 0.090 176.701 176.600 0.018 0.000 0.996 84 E CA 0.187 56.597 56.400 0.016 0.000 0.840 84 E CB -0.077 29.631 29.700 0.013 0.000 0.772 84 E HN 0.252 nan 8.360 nan 0.000 0.491 85 L N 1.951 123.187 121.223 0.022 0.000 2.380 85 L HA 0.080 4.420 4.340 0.001 0.000 0.273 85 L C 0.597 177.485 176.870 0.029 0.000 1.138 85 L CA -0.518 54.337 54.840 0.025 0.000 0.832 85 L CB 0.815 42.892 42.059 0.030 0.000 1.124 85 L HN 0.020 nan 8.230 nan 0.000 0.454 86 S N 1.280 116.997 115.700 0.029 0.000 2.722 86 S HA 0.920 5.391 4.470 0.001 0.000 0.292 86 S C 0.236 174.863 174.600 0.044 0.000 1.135 86 S CA -0.089 58.130 58.200 0.031 0.000 1.003 86 S CB 1.884 65.098 63.200 0.024 0.000 1.067 86 S HN 1.152 nan 8.310 nan 0.000 0.546 87 G N 0.448 109.276 108.800 0.046 0.000 2.660 87 G HA2 -0.106 3.854 3.960 0.001 0.000 0.215 87 G HA3 -0.106 3.854 3.960 0.001 0.000 0.215 87 G C -0.747 174.218 174.900 0.109 0.000 1.345 87 G CA -0.192 44.951 45.100 0.072 0.000 0.877 87 G HN 1.250 nan 8.290 nan 0.000 0.549 88 H N 0.112 119.187 119.070 0.010 0.000 2.800 88 H HA 0.568 5.124 4.556 0.001 0.000 0.291 88 H C 0.212 175.507 175.328 -0.055 0.000 1.076 88 H CA 0.145 56.163 56.048 -0.049 0.000 1.452 88 H CB 0.435 30.194 29.762 -0.006 0.000 1.461 88 H HN 0.534 nan 8.280 nan 0.000 0.488 89 V N 7.380 127.352 119.914 0.096 0.000 2.483 89 V HA 0.273 4.394 4.120 0.001 0.000 0.295 89 V C -0.297 175.705 176.094 -0.152 0.000 1.035 89 V CA -0.618 61.695 62.300 0.023 0.000 0.896 89 V CB 1.088 32.946 31.823 0.058 0.000 0.986 89 V HN 0.557 nan 8.190 nan 0.000 0.447 90 F N 4.193 124.154 119.950 0.019 0.000 2.444 90 F HA 0.544 5.072 4.527 0.001 0.000 0.342 90 F C 0.166 176.056 175.800 0.149 0.000 1.121 90 F CA -0.794 57.249 58.000 0.071 0.000 0.997 90 F CB 1.523 40.525 39.000 0.003 0.000 1.130 90 F HN 0.202 nan 8.300 nan 0.000 0.454 91 I N 4.419 125.197 120.570 0.347 0.000 2.379 91 I HA -0.008 4.162 4.170 0.001 0.000 0.290 91 I C 0.277 176.653 176.117 0.431 0.000 1.063 91 I CA 0.212 61.697 61.300 0.308 0.000 1.351 91 I CB 0.295 38.467 38.000 0.287 0.000 1.410 91 I HN 0.669 nan 8.210 nan 0.000 0.505 92 F N 5.027 125.047 119.950 0.117 0.000 2.682 92 F HA 0.491 5.018 4.527 0.000 0.000 0.308 92 F C 0.942 176.744 175.800 0.003 0.000 1.093 92 F CA 0.292 58.368 58.000 0.128 0.000 1.244 92 F CB 0.511 39.556 39.000 0.075 0.000 1.052 92 F HN 0.640 nan 8.300 nan 0.000 0.573 93 G N -0.028 108.567 108.800 -0.343 0.000 2.408 93 G HA2 0.256 4.216 3.960 0.001 0.000 0.682 93 G HA3 0.256 4.216 3.960 0.001 0.000 0.682 93 G C 0.005 174.688 174.900 -0.363 0.000 1.303 93 G CA -0.623 44.025 45.100 -0.754 0.000 0.966 93 G HN 0.546 nan 8.290 nan 0.000 0.560 94 G N -1.503 107.135 108.800 -0.270 0.000 3.022 94 G HA2 0.495 4.456 3.960 0.001 0.000 0.157 94 G HA3 0.495 4.456 3.960 0.001 0.000 0.157 94 G C 1.109 175.894 174.900 -0.191 0.000 1.468 94 G CA 1.103 46.070 45.100 -0.221 0.000 1.058 94 G HN 0.995 nan 8.290 nan 0.000 0.581 95 Q N -1.120 118.708 119.800 0.047 0.000 2.084 95 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 95 Q C 2.491 178.538 176.000 0.079 0.000 0.978 95 Q CA 2.205 58.108 55.803 0.165 0.000 0.844 95 Q CB -0.430 28.372 28.738 0.106 0.000 0.898 95 Q HN 0.507 nan 8.270 nan 0.000 0.426 96 T N 1.421 115.977 114.554 0.003 0.000 2.821 96 T HA -0.126 4.224 4.350 0.001 0.000 0.267 96 T C 1.657 176.353 174.700 -0.006 0.000 1.046 96 T CA 0.998 63.096 62.100 -0.003 0.000 1.139 96 T CB -0.220 68.635 68.868 -0.021 0.000 0.871 96 T HN 0.204 nan 8.240 nan 0.000 0.454 97 L N 0.340 121.530 121.223 -0.056 0.000 2.083 97 L HA -0.001 4.339 4.340 0.001 0.000 0.209 97 L C 1.940 178.819 176.870 0.016 0.000 1.083 97 L CA 1.616 56.418 54.840 -0.063 0.000 0.752 97 L CB -0.855 41.117 42.059 -0.144 0.000 0.899 97 L HN 0.388 nan 8.230 nan 0.000 0.433 98 Y N -0.224 120.111 120.300 0.058 0.000 2.263 98 Y HA -0.176 4.374 4.550 0.000 0.000 0.292 98 Y C 2.462 178.326 175.900 -0.060 0.000 1.130 98 Y CA 1.035 59.159 58.100 0.040 0.000 1.179 98 Y CB -0.047 38.460 38.460 0.078 0.000 0.998 98 Y HN 0.297 nan 8.280 nan 0.000 0.532 99 E N 0.138 120.396 120.200 0.096 0.000 2.150 99 E HA -0.177 4.173 4.350 0.001 0.000 0.193 99 E C 2.297 178.920 176.600 0.037 0.000 0.985 99 E CA 0.781 57.194 56.400 0.022 0.000 0.814 99 E CB -0.163 29.548 29.700 0.018 0.000 0.752 99 E HN 0.459 nan 8.360 nan 0.000 0.466 100 A N 0.707 123.557 122.820 0.049 0.000 1.968 100 A HA -0.087 4.233 4.320 0.001 0.000 0.217 100 A C 2.018 179.641 177.584 0.065 0.000 1.169 100 A CA 1.039 53.103 52.037 0.045 0.000 0.638 100 A CB 0.032 19.050 19.000 0.031 0.000 0.812 100 A HN 0.093 nan 8.150 nan 0.000 0.446 101 M N -1.338 118.320 119.600 0.097 0.000 2.461 101 M HA 0.291 4.771 4.480 0.001 0.000 0.255 101 M C 1.899 178.291 176.300 0.154 0.000 1.137 101 M CA 0.247 55.622 55.300 0.125 0.000 1.086 101 M CB -0.690 32.002 32.600 0.153 0.000 1.356 101 M HN 0.520 nan 8.290 nan 0.000 0.487 102 I N 1.204 121.858 120.570 0.141 0.000 2.264 102 I HA -0.299 3.871 4.170 0.001 0.000 0.248 102 I C 1.097 177.363 176.117 0.247 0.000 1.111 102 I CA 1.583 62.987 61.300 0.174 0.000 1.382 102 I CB 0.050 38.074 38.000 0.039 0.000 1.060 102 I HN 0.166 nan 8.210 nan 0.000 0.418 103 D N 0.283 120.776 120.400 0.156 0.000 2.363 103 D HA -0.087 4.554 4.640 0.001 0.000 0.226 103 D C 1.779 178.135 176.300 0.093 0.000 1.020 103 D CA 0.528 54.599 54.000 0.118 0.000 0.892 103 D CB 0.166 41.006 40.800 0.067 0.000 0.900 103 D HN 0.505 nan 8.370 nan 0.000 0.531 104 Q N -0.136 119.735 119.800 0.119 0.000 2.423 104 Q HA 0.086 4.426 4.340 0.001 0.000 0.231 104 Q C 1.259 177.328 176.000 0.116 0.000 0.894 104 Q CA 0.108 55.968 55.803 0.094 0.000 0.938 104 Q CB 0.007 28.796 28.738 0.085 0.000 1.079 104 Q HN 0.259 nan 8.270 nan 0.000 0.552 105 V N 0.397 120.419 119.914 0.180 0.000 3.051 105 V HA 0.108 4.229 4.120 0.001 0.000 0.306 105 V C 0.805 177.025 176.094 0.211 0.000 1.083 105 V CA -0.140 62.277 62.300 0.196 0.000 1.104 105 V CB 0.744 32.706 31.823 0.232 0.000 1.027 105 V HN 0.006 nan 8.190 nan 0.000 0.483 106 D N 1.816 122.315 120.400 0.165 0.000 2.162 106 D HA 0.048 4.689 4.640 0.001 0.000 0.203 106 D C 0.343 176.783 176.300 0.235 0.000 0.967 106 D CA 1.771 55.856 54.000 0.142 0.000 0.840 106 D CB 0.103 40.952 40.800 0.082 0.000 0.972 106 D HN 1.017 nan 8.370 nan 0.000 0.482 107 D N -1.177 119.378 120.400 0.258 0.000 2.643 107 D HA 0.379 5.019 4.640 0.001 0.000 0.283 107 D C -0.827 175.528 176.300 0.092 0.000 1.242 107 D CA -0.675 53.464 54.000 0.231 0.000 0.863 107 D CB 1.093 41.994 40.800 0.168 0.000 1.382 107 D HN -0.195 nan 8.370 nan 0.000 0.444 108 M N 0.000 119.540 119.600 -0.100 0.000 2.324 108 M HA 0.324 4.805 4.480 0.001 0.000 0.288 108 M C -1.657 174.534 176.300 -0.180 0.000 1.097 108 M CA -0.664 54.537 55.300 -0.165 0.000 0.928 108 M CB 2.628 34.945 32.600 -0.472 0.000 1.648 108 M HN 0.316 nan 8.290 nan 0.000 0.460 109 Y N 3.720 124.083 120.300 0.105 0.000 2.504 109 Y HA 0.532 5.083 4.550 0.000 0.000 0.339 109 Y C -0.154 175.774 175.900 0.047 0.000 0.974 109 Y CA -0.330 57.858 58.100 0.147 0.000 1.232 109 Y CB 0.564 39.142 38.460 0.197 0.000 1.108 109 Y HN 0.500 nan 8.280 nan 0.000 0.509 110 I N 3.142 123.738 120.570 0.043 0.000 2.354 110 I HA 0.299 4.469 4.170 0.001 0.000 0.292 110 I C -0.218 175.828 176.117 -0.118 0.000 0.989 110 I CA -0.562 60.639 61.300 -0.165 0.000 1.188 110 I CB 1.666 39.453 38.000 -0.354 0.000 1.342 110 I HN 0.426 nan 8.210 nan 0.000 0.457 111 T N 5.807 120.244 114.554 -0.193 0.000 2.753 111 T HA 0.329 4.679 4.350 0.001 0.000 0.297 111 T C -0.047 174.342 174.700 -0.519 0.000 0.981 111 T CA -0.422 61.484 62.100 -0.324 0.000 0.956 111 T CB 1.052 69.783 68.868 -0.228 0.000 0.936 111 T HN 0.185 nan 8.240 nan 0.000 0.463 112 V N 5.373 124.969 119.914 -0.530 0.000 2.406 112 V HA 0.333 4.454 4.120 0.001 0.000 0.272 112 V C 0.076 175.893 176.094 -0.462 0.000 1.043 112 V CA -0.760 61.203 62.300 -0.561 0.000 0.915 112 V CB 0.540 32.130 31.823 -0.388 0.000 0.988 112 V HN 0.704 nan 8.190 nan 0.000 0.466 113 I N 3.988 124.236 120.570 -0.537 0.000 2.331 113 I HA 0.253 4.424 4.170 0.001 0.000 0.292 113 I C 0.489 176.434 176.117 -0.286 0.000 0.998 113 I CA -0.041 60.949 61.300 -0.517 0.000 1.267 113 I CB 1.171 38.553 38.000 -1.031 0.000 1.386 113 I HN 0.510 nan 8.210 nan 0.000 0.476 114 D N 5.876 126.165 120.400 -0.184 0.000 2.551 114 D HA 0.426 5.066 4.640 0.001 0.000 0.223 114 D C -0.005 176.232 176.300 -0.104 0.000 1.144 114 D CA 0.211 54.137 54.000 -0.124 0.000 1.025 114 D CB -0.189 40.549 40.800 -0.103 0.000 1.085 114 D HN 0.677 nan 8.370 nan 0.000 0.506 115 G N 1.106 109.840 108.800 -0.111 0.000 2.692 115 G HA2 0.492 4.453 3.960 0.001 0.000 0.291 115 G HA3 0.492 4.453 3.960 0.001 0.000 0.291 115 G C -1.016 173.738 174.900 -0.244 0.000 1.423 115 G CA -0.893 44.069 45.100 -0.230 0.000 0.843 115 G HN 0.137 nan 8.290 nan 0.000 0.486 116 K N 1.222 121.355 120.400 -0.445 0.000 2.624 116 K HA 0.369 4.689 4.320 0.001 0.000 0.200 116 K C -1.050 175.390 176.600 -0.267 0.000 1.036 116 K CA -0.298 55.850 56.287 -0.231 0.000 1.029 116 K CB 0.866 33.270 32.500 -0.161 0.000 1.317 116 K HN 0.323 nan 8.250 nan 0.000 0.555 117 F N 0.655 120.669 119.950 0.106 0.000 2.362 117 F HA 0.252 4.779 4.527 0.000 0.000 0.311 117 F C 1.020 176.870 175.800 0.085 0.000 1.161 117 F CA -0.696 57.368 58.000 0.106 0.000 1.085 117 F CB 0.691 39.803 39.000 0.187 0.000 1.311 117 F HN 0.218 nan 8.300 nan 0.000 0.524 118 Q N 0.836 120.772 119.800 0.228 0.000 2.295 118 Q HA 0.520 4.861 4.340 0.001 0.000 0.259 118 Q C -0.529 175.612 176.000 0.235 0.000 0.976 118 Q CA -0.125 55.754 55.803 0.127 0.000 0.923 118 Q CB 0.954 29.651 28.738 -0.069 0.000 1.185 118 Q HN 0.743 nan 8.270 nan 0.000 0.410 119 G N 2.526 111.577 108.800 0.417 0.000 2.563 119 G HA2 0.456 4.416 3.960 0.001 0.000 0.302 119 G HA3 0.456 4.416 3.960 0.001 0.000 0.302 119 G C -0.791 174.438 174.900 0.548 0.000 1.301 119 G CA -0.531 44.916 45.100 0.577 0.000 0.965 119 G HN 0.760 nan 8.290 nan 0.000 0.480 120 D N -1.496 119.048 120.400 0.240 0.000 2.498 120 D HA 0.119 4.759 4.640 0.001 0.000 0.223 120 D C 0.908 176.876 176.300 -0.553 0.000 1.125 120 D CA 0.427 54.335 54.000 -0.154 0.000 0.835 120 D CB 0.495 41.212 40.800 -0.138 0.000 1.086 120 D HN 0.499 nan 8.370 nan 0.000 0.510 121 T N -1.587 112.760 114.554 -0.346 0.000 2.876 121 T HA 0.677 5.028 4.350 0.001 0.000 0.289 121 T C -0.875 173.909 174.700 0.141 0.000 1.014 121 T CA -0.802 61.103 62.100 -0.325 0.000 0.986 121 T CB 1.556 70.379 68.868 -0.076 0.000 1.021 121 T HN -0.115 nan 8.240 nan 0.000 0.458 122 F N 1.040 121.082 119.950 0.153 0.000 2.588 122 F HA 0.652 5.180 4.527 0.000 0.000 0.314 122 F C -0.327 175.601 175.800 0.213 0.000 1.069 122 F CA -2.650 55.449 58.000 0.165 0.000 0.931 122 F CB 1.379 40.442 39.000 0.105 0.000 1.260 122 F HN 0.670 nan 8.300 nan 0.000 0.465 123 F N 4.885 124.968 119.950 0.221 0.000 2.418 123 F HA 0.522 5.049 4.527 0.000 0.000 0.341 123 F C -2.027 173.828 175.800 0.093 0.000 1.120 123 F CA -2.280 55.769 58.000 0.081 0.000 1.232 123 F CB 0.596 39.544 39.000 -0.087 0.000 1.175 123 F HN 0.189 nan 8.300 nan 0.000 0.569 124 P HA 0.150 nan 4.420 nan 0.000 0.272 124 P C -2.748 174.517 177.300 -0.058 0.000 1.230 124 P CA -1.293 61.672 63.100 -0.225 0.000 0.788 124 P CB -0.282 31.240 31.700 -0.298 0.000 0.949 125 P HA 0.077 nan 4.420 nan 0.000 0.268 125 P C -1.149 176.247 177.300 0.160 0.000 1.205 125 P CA 0.559 63.676 63.100 0.028 0.000 0.771 125 P CB -0.033 31.671 31.700 0.007 0.000 0.858 126 Y N -1.204 119.113 120.300 0.029 0.000 2.534 126 Y HA 0.762 5.312 4.550 0.000 0.000 0.345 126 Y C -0.339 175.612 175.900 0.084 0.000 1.031 126 Y CA -1.156 57.005 58.100 0.103 0.000 1.022 126 Y CB 1.161 39.604 38.460 -0.028 0.000 1.292 126 Y HN 0.535 nan 8.280 nan 0.000 0.459 127 T N -1.888 112.836 114.554 0.282 0.000 2.865 127 T HA 0.448 4.798 4.350 0.001 0.000 0.294 127 T C -0.293 174.516 174.700 0.181 0.000 1.119 127 T CA -0.719 61.450 62.100 0.115 0.000 1.007 127 T CB 0.996 69.953 68.868 0.149 0.000 1.225 127 T HN 0.534 nan 8.240 nan 0.000 0.515 128 F N 0.584 120.624 119.950 0.150 0.000 2.546 128 F HA 0.139 4.667 4.527 0.001 0.000 0.298 128 F C 2.217 178.084 175.800 0.112 0.000 1.120 128 F CA 0.749 58.832 58.000 0.138 0.000 1.456 128 F CB -0.328 38.716 39.000 0.074 0.000 1.088 128 F HN 0.641 nan 8.300 nan 0.000 0.572 129 E N -0.231 120.113 120.200 0.240 0.000 2.140 129 E HA -0.095 4.255 4.350 0.001 0.000 0.191 129 E C 1.414 178.027 176.600 0.022 0.000 0.973 129 E CA 1.105 57.577 56.400 0.120 0.000 0.829 129 E CB -0.180 29.575 29.700 0.091 0.000 0.781 129 E HN 0.276 nan 8.360 nan 0.000 0.466 130 D N -1.059 119.334 120.400 -0.011 0.000 2.249 130 D HA -0.012 4.628 4.640 0.001 0.000 0.205 130 D C -0.487 175.490 176.300 -0.538 0.000 0.962 130 D CA 0.658 54.460 54.000 -0.330 0.000 0.860 130 D CB 0.167 40.717 40.800 -0.417 0.000 0.955 130 D HN 0.139 nan 8.370 nan 0.000 0.505 131 W N 1.014 122.341 121.300 0.044 0.000 2.839 131 W HA 0.335 4.995 4.660 0.001 0.000 0.334 131 W C -0.265 176.266 176.519 0.020 0.000 1.064 131 W CA -1.070 56.286 57.345 0.019 0.000 1.236 131 W CB 1.268 30.744 29.460 0.026 0.000 1.405 131 W HN -0.283 nan 8.180 nan 0.000 0.478 132 E N 1.382 121.723 120.200 0.235 0.000 2.221 132 E HA 0.657 5.008 4.350 0.001 0.000 0.268 132 E C -1.455 175.208 176.600 0.105 0.000 0.933 132 E CA -0.816 55.675 56.400 0.152 0.000 0.809 132 E CB 2.035 31.788 29.700 0.087 0.000 1.190 132 E HN 0.223 nan 8.360 nan 0.000 0.406 133 V N 3.685 123.650 119.914 0.085 0.000 2.406 133 V HA 0.038 4.158 4.120 0.001 0.000 0.272 133 V C 1.073 177.170 176.094 0.005 0.000 1.043 133 V CA -0.244 62.080 62.300 0.040 0.000 0.915 133 V CB 0.961 32.828 31.823 0.072 0.000 0.988 133 V HN 0.861 nan 8.190 nan 0.000 0.466 134 E N 3.157 123.315 120.200 -0.070 0.000 2.166 134 E HA 0.034 4.384 4.350 0.001 0.000 0.192 134 E C 0.671 177.294 176.600 0.038 0.000 0.967 134 E CA 0.875 57.234 56.400 -0.068 0.000 0.840 134 E CB 0.814 30.355 29.700 -0.265 0.000 0.795 134 E HN 0.801 nan 8.360 nan 0.000 0.470 135 S N -1.054 114.696 115.700 0.084 0.000 2.570 135 S HA 0.536 5.006 4.470 0.001 0.000 0.270 135 S C -0.939 173.733 174.600 0.121 0.000 1.149 135 S CA -0.704 57.568 58.200 0.121 0.000 0.837 135 S CB 1.924 65.224 63.200 0.166 0.000 1.124 135 S HN -0.016 nan 8.310 nan 0.000 0.465 136 S N 0.964 116.725 115.700 0.101 0.000 2.736 136 S HA 0.649 5.119 4.470 0.001 0.000 0.285 136 S C -1.696 172.953 174.600 0.081 0.000 1.163 136 S CA -0.451 57.801 58.200 0.086 0.000 1.025 136 S CB 0.844 64.079 63.200 0.058 0.000 1.030 136 S HN 0.952 nan 8.310 nan 0.000 0.486 137 V N 4.217 124.196 119.914 0.108 0.000 2.483 137 V HA 0.470 4.590 4.120 0.001 0.000 0.297 137 V C -0.158 175.982 176.094 0.078 0.000 1.027 137 V CA -0.800 61.565 62.300 0.108 0.000 0.855 137 V CB 1.719 33.636 31.823 0.157 0.000 0.995 137 V HN 0.893 nan 8.190 nan 0.000 0.424 138 E N 3.054 123.248 120.200 -0.010 0.000 2.360 138 E HA 0.469 4.819 4.350 0.001 0.000 0.269 138 E C 0.559 177.072 176.600 -0.145 0.000 1.022 138 E CA 0.299 56.623 56.400 -0.127 0.000 0.887 138 E CB 1.292 30.920 29.700 -0.120 0.000 0.990 138 E HN 0.833 nan 8.360 nan 0.000 0.426 139 G N 3.239 111.776 108.800 -0.439 0.000 2.483 139 G HA2 0.145 4.106 3.960 0.001 0.000 0.248 139 G HA3 0.145 4.106 3.960 0.001 0.000 0.248 139 G C -0.496 174.236 174.900 -0.280 0.000 1.248 139 G CA -0.534 44.334 45.100 -0.387 0.000 0.838 139 G HN 0.529 nan 8.290 nan 0.000 0.566 140 Q N 0.636 120.429 119.800 -0.011 0.000 2.289 140 Q HA 0.227 4.567 4.340 0.001 0.000 0.273 140 Q C -0.111 175.918 176.000 0.049 0.000 1.029 140 Q CA 0.206 56.018 55.803 0.015 0.000 0.896 140 Q CB 0.416 29.191 28.738 0.062 0.000 1.182 140 Q HN 0.387 nan 8.270 nan 0.000 0.385 141 L N 4.707 125.940 121.223 0.015 0.000 2.326 141 L HA 0.469 4.809 4.340 0.001 0.000 0.278 141 L C -0.077 176.821 176.870 0.047 0.000 1.092 141 L CA -0.356 54.516 54.840 0.052 0.000 0.810 141 L CB 0.809 42.880 42.059 0.022 0.000 1.153 141 L HN 0.887 nan 8.230 nan 0.000 0.439 142 D N -0.060 120.374 120.400 0.056 0.000 3.103 142 D HA 0.130 4.770 4.640 0.001 0.000 0.337 142 D C 0.213 176.538 176.300 0.042 0.000 1.356 142 D CA -0.623 53.402 54.000 0.042 0.000 0.951 142 D CB 0.461 41.285 40.800 0.041 0.000 1.438 142 D HN 0.259 nan 8.370 nan 0.000 0.562 143 E N -0.571 119.651 120.200 0.037 0.000 2.268 143 E HA 0.030 4.380 4.350 0.001 0.000 0.195 143 E C 1.133 177.759 176.600 0.044 0.000 0.995 143 E CA 1.156 57.578 56.400 0.037 0.000 0.836 143 E CB -0.022 29.696 29.700 0.031 0.000 0.763 143 E HN 0.341 nan 8.360 nan 0.000 0.491 144 K N -0.317 120.110 120.400 0.044 0.000 2.367 144 K HA 0.188 4.508 4.320 0.001 0.000 0.195 144 K C -0.165 176.453 176.600 0.031 0.000 1.060 144 K CA 0.041 56.355 56.287 0.045 0.000 1.022 144 K CB 0.655 33.178 32.500 0.037 0.000 0.894 144 K HN -0.010 nan 8.250 nan 0.000 0.540 145 N N 1.175 119.901 118.700 0.042 0.000 2.573 145 N HA 0.078 4.818 4.740 0.001 0.000 0.262 145 N C -0.520 175.037 175.510 0.079 0.000 1.029 145 N CA 0.033 53.109 53.050 0.043 0.000 0.882 145 N CB 1.933 40.475 38.487 0.092 0.000 1.204 145 N HN 0.029 nan 8.380 nan 0.000 0.519 146 T N -1.440 113.153 114.554 0.065 0.000 3.145 146 T HA 0.333 4.684 4.350 0.001 0.000 0.281 146 T C 0.416 175.161 174.700 0.074 0.000 1.003 146 T CA -0.126 62.015 62.100 0.068 0.000 0.901 146 T CB 0.302 69.209 68.868 0.064 0.000 1.112 146 T HN 0.381 nan 8.240 nan 0.000 0.535 147 I N 2.035 122.656 120.570 0.085 0.000 2.498 147 I HA 0.524 4.695 4.170 0.001 0.000 0.290 147 I C -2.889 173.303 176.117 0.125 0.000 1.032 147 I CA -3.032 58.315 61.300 0.080 0.000 1.073 147 I CB 2.564 40.618 38.000 0.089 0.000 1.251 147 I HN -0.147 nan 8.210 nan 0.000 0.426 148 P HA 0.178 nan 4.420 nan 0.000 0.269 148 P C -1.599 175.688 177.300 -0.022 0.000 1.209 148 P CA 0.456 63.544 63.100 -0.021 0.000 0.776 148 P CB 0.315 31.971 31.700 -0.074 0.000 0.876 149 H N -1.605 117.309 119.070 -0.260 0.000 3.068 149 H HA 0.526 5.082 4.556 0.001 0.000 0.342 149 H C -1.585 173.464 175.328 -0.465 0.000 1.284 149 H CA -0.827 54.978 56.048 -0.405 0.000 1.181 149 H CB 0.524 29.986 29.762 -0.500 0.000 1.898 149 H HN 0.195 nan 8.280 nan 0.000 0.540 150 T N 2.202 116.460 114.554 -0.493 0.000 2.916 150 T HA 0.428 4.778 4.350 0.001 0.000 0.298 150 T C -0.839 173.544 174.700 -0.529 0.000 1.031 150 T CA -0.563 61.266 62.100 -0.452 0.000 0.993 150 T CB 1.026 69.751 68.868 -0.239 0.000 1.045 150 T HN 0.321 nan 8.240 nan 0.000 0.454 151 F N 2.648 122.515 119.950 -0.139 0.000 2.385 151 F HA 0.526 5.054 4.527 0.000 0.000 0.360 151 F C 0.065 175.837 175.800 -0.047 0.000 1.122 151 F CA -1.050 56.859 58.000 -0.152 0.000 1.090 151 F CB 0.550 39.414 39.000 -0.227 0.000 1.150 151 F HN 0.196 nan 8.300 nan 0.000 0.472 152 L N 3.803 125.095 121.223 0.116 0.000 2.317 152 L HA 0.438 4.779 4.340 0.001 0.000 0.281 152 L C -0.306 176.655 176.870 0.152 0.000 1.024 152 L CA -0.679 54.216 54.840 0.091 0.000 0.810 152 L CB 1.713 43.767 42.059 -0.008 0.000 1.240 152 L HN 0.619 nan 8.230 nan 0.000 0.427 153 H N 4.698 123.767 119.070 -0.002 0.000 2.638 153 H HA 0.500 5.057 4.556 0.000 0.000 0.317 153 H C -1.379 173.875 175.328 -0.122 0.000 1.006 153 H CA -0.779 55.184 56.048 -0.142 0.000 1.222 153 H CB 1.057 30.761 29.762 -0.097 0.000 1.419 153 H HN 0.460 nan 8.280 nan 0.000 0.489 154 L N 6.129 127.235 121.223 -0.196 0.000 2.325 154 L HA 0.467 4.807 4.340 0.001 0.000 0.278 154 L C -0.117 176.715 176.870 -0.064 0.000 1.023 154 L CA -1.145 53.613 54.840 -0.138 0.000 0.811 154 L CB 1.741 43.690 42.059 -0.183 0.000 1.249 154 L HN 0.390 nan 8.230 nan 0.000 0.431 155 V N 0.014 119.981 119.914 0.088 0.000 3.001 155 V HA 0.562 4.683 4.120 0.001 0.000 0.314 155 V C -0.086 176.137 176.094 0.214 0.000 1.099 155 V CA -1.206 61.185 62.300 0.152 0.000 0.989 155 V CB 1.850 33.637 31.823 -0.061 0.000 1.040 155 V HN 0.725 nan 8.190 nan 0.000 0.434 156 R N 1.648 122.141 120.500 -0.011 0.000 2.585 156 R HA 0.229 4.569 4.340 0.001 0.000 0.275 156 R C 0.492 176.677 176.300 -0.192 0.000 1.018 156 R CA 0.087 55.976 56.100 -0.351 0.000 1.072 156 R CB 0.402 30.469 30.300 -0.389 0.000 0.953 156 R HN 0.826 nan 8.270 nan 0.000 0.419 157 R N 0.000 120.364 120.500 -0.227 0.000 2.786 157 R HA 0.000 4.340 4.340 0.001 0.000 0.208 157 R CA 0.000 56.038 56.100 -0.104 0.000 0.921 157 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535