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 3d09_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SXXXXXVACT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQRMTEVVRR CPHHERCXXS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCNSSCMGG DATA SEQUENCE MNRSPILTII TLEDSSGNLL GRNSFEVRVC ACPGRDRRTE EENLR 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.609 174.600 0.016 0.000 1.055 96 S CA 0.000 58.210 58.200 0.016 0.000 1.107 96 S CB 0.000 63.208 63.200 0.013 0.000 0.593 97 V N 1.831 121.752 119.914 0.011 0.000 2.443 97 V HA 0.553 4.364 4.120 -0.514 0.000 0.293 97 V C -2.471 173.624 176.094 0.002 0.000 1.021 97 V CA -1.468 60.837 62.300 0.009 0.000 0.848 97 V CB 0.918 32.748 31.823 0.012 0.000 0.998 97 V HN 0.900 nan 8.190 nan 0.000 0.424 98 P HA 0.057 nan 4.420 nan 0.000 0.264 98 P C 0.128 177.426 177.300 -0.003 0.000 1.183 98 P CA 0.446 63.542 63.100 -0.007 0.000 0.763 98 P CB 0.425 32.115 31.700 -0.017 0.000 0.807 99 S N 1.646 117.347 115.700 0.001 0.000 2.562 99 S HA 0.024 4.186 4.470 -0.514 0.000 0.281 99 S C 0.797 175.406 174.600 0.015 0.000 1.333 99 S CA -0.256 57.947 58.200 0.006 0.000 1.052 99 S CB 0.148 63.349 63.200 0.002 0.000 0.884 99 S HN 0.557 nan 8.310 nan 0.000 0.506 100 Q N 1.857 121.668 119.800 0.018 0.000 2.159 100 Q HA 0.337 4.369 4.340 -0.514 0.000 0.217 100 Q C -0.255 175.775 176.000 0.050 0.000 0.818 100 Q CA -0.607 55.213 55.803 0.028 0.000 1.008 100 Q CB 0.024 28.768 28.738 0.011 0.000 1.148 100 Q HN 0.403 nan 8.270 nan 0.000 0.491 101 K N 2.170 122.601 120.400 0.051 0.000 2.383 101 K HA 0.106 4.117 4.320 -0.514 0.000 0.286 101 K C -0.652 176.016 176.600 0.113 0.000 1.051 101 K CA 0.226 56.552 56.287 0.064 0.000 0.974 101 K CB 0.666 33.189 32.500 0.039 0.000 0.968 101 K HN 0.017 nan 8.250 nan 0.000 0.475 102 T N 4.988 119.611 114.554 0.114 0.000 2.908 102 T HA -0.018 4.023 4.350 -0.514 0.000 0.301 102 T C -0.993 173.845 174.700 0.228 0.000 1.019 102 T CA 0.543 62.730 62.100 0.145 0.000 1.152 102 T CB -0.106 68.821 68.868 0.099 0.000 0.966 102 T HN 0.453 nan 8.240 nan 0.000 0.540 103 Y N 2.765 123.120 120.300 0.092 0.000 2.400 103 Y HA 0.272 4.514 4.550 -0.514 0.000 0.335 103 Y C 0.809 176.800 175.900 0.152 0.000 1.066 103 Y CA -1.006 57.156 58.100 0.103 0.000 1.285 103 Y CB 0.700 39.221 38.460 0.103 0.000 1.103 103 Y HN 0.673 nan 8.280 nan 0.000 0.490 104 Q N 3.919 123.671 119.800 -0.081 0.000 2.172 104 Q HA 0.189 4.221 4.340 -0.514 0.000 0.200 104 Q C 1.188 177.002 176.000 -0.309 0.000 0.964 104 Q CA 0.918 56.659 55.803 -0.104 0.000 0.855 104 Q CB 0.138 28.849 28.738 -0.045 0.000 0.918 104 Q HN 1.028 nan 8.270 nan 0.000 0.444 105 G N 0.361 108.708 108.800 -0.754 0.000 2.752 105 G HA2 -0.303 3.349 3.960 -0.514 0.000 0.234 105 G HA3 -0.303 3.349 3.960 -0.514 0.000 0.234 105 G C 0.380 175.085 174.900 -0.325 0.000 1.367 105 G CA -0.071 44.513 45.100 -0.860 0.000 0.879 105 G HN 0.242 nan 8.290 nan 0.000 0.563 106 S N -0.630 114.897 115.700 -0.288 0.000 2.481 106 S HA 0.018 4.180 4.470 -0.514 0.000 0.231 106 S C 1.563 175.840 174.600 -0.538 0.000 0.996 106 S CA 2.069 60.041 58.200 -0.379 0.000 0.942 106 S CB -0.197 62.723 63.200 -0.467 0.000 0.768 106 S HN 0.494 nan 8.310 nan 0.000 0.520 107 Y N 0.578 120.824 120.300 -0.090 0.000 2.457 107 Y HA 0.354 4.595 4.550 -0.514 0.000 0.263 107 Y C 1.603 177.501 175.900 -0.003 0.000 1.164 107 Y CA -0.286 57.778 58.100 -0.059 0.000 1.274 107 Y CB -0.217 38.176 38.460 -0.112 0.000 1.097 107 Y HN 0.225 nan 8.280 nan 0.000 0.523 108 G N 1.300 110.141 108.800 0.068 0.000 2.314 108 G HA2 -0.343 3.309 3.960 -0.514 0.000 0.292 108 G HA3 -0.343 3.309 3.960 -0.514 0.000 0.292 108 G C -0.248 174.752 174.900 0.167 0.000 1.059 108 G CA -0.191 44.955 45.100 0.076 0.000 0.982 108 G HN 0.290 nan 8.290 nan 0.000 0.505 109 F N 1.616 121.571 119.950 0.008 0.000 2.472 109 F HA 0.671 4.889 4.527 -0.516 0.000 0.364 109 F C 0.732 176.566 175.800 0.057 0.000 1.090 109 F CA -0.882 57.142 58.000 0.039 0.000 1.188 109 F CB 0.450 39.451 39.000 0.002 0.000 1.105 109 F HN 0.331 nan 8.300 nan 0.000 0.536 110 R N 5.560 125.872 120.500 -0.312 0.000 2.837 110 R HA 0.665 4.697 4.340 -0.514 0.000 0.271 110 R C -1.450 174.636 176.300 -0.357 0.000 0.993 110 R CA -1.175 54.715 56.100 -0.349 0.000 0.931 110 R CB 2.154 32.374 30.300 -0.133 0.000 1.206 110 R HN 0.605 nan 8.270 nan 0.000 0.474 111 L N 0.325 121.367 121.223 -0.302 0.000 2.334 111 L HA 0.723 4.755 4.340 -0.514 0.000 0.273 111 L C 0.454 177.138 176.870 -0.309 0.000 1.013 111 L CA -0.745 53.923 54.840 -0.287 0.000 0.816 111 L CB 2.026 43.856 42.059 -0.382 0.000 1.278 111 L HN 0.758 nan 8.230 nan 0.000 0.431 112 G N 0.766 109.364 108.800 -0.337 0.000 2.714 112 G HA2 0.815 4.467 3.960 -0.514 0.000 0.292 112 G HA3 0.815 4.467 3.960 -0.514 0.000 0.292 112 G C -1.629 172.791 174.900 -0.799 0.000 1.308 112 G CA -0.373 44.547 45.100 -0.300 0.000 0.964 112 G HN 0.305 nan 8.290 nan 0.000 0.484 113 F N -1.328 118.548 119.950 -0.124 0.000 2.631 113 F HA 0.696 4.913 4.527 -0.516 0.000 0.308 113 F C -0.273 175.539 175.800 0.019 0.000 1.097 113 F CA -0.867 57.035 58.000 -0.163 0.000 0.952 113 F CB 2.529 41.258 39.000 -0.452 0.000 1.307 113 F HN 0.505 nan 8.300 nan 0.000 0.450 114 L N 1.052 122.410 121.223 0.226 0.000 2.388 114 L HA 0.592 4.623 4.340 -0.514 0.000 0.264 114 L C -0.804 176.204 176.870 0.231 0.000 0.998 114 L CA -0.675 54.291 54.840 0.211 0.000 0.817 114 L CB 1.817 43.964 42.059 0.147 0.000 1.338 114 L HN 0.808 nan 8.230 nan 0.000 0.414 115 H N 1.139 120.291 119.070 0.136 0.000 2.886 115 H HA 0.526 4.774 4.556 -0.513 0.000 0.329 115 H C 0.251 175.646 175.328 0.112 0.000 1.044 115 H CA 1.862 57.981 56.048 0.118 0.000 1.456 115 H CB 0.978 30.794 29.762 0.091 0.000 1.464 115 H HN 0.812 nan 8.280 nan 0.000 0.573 123 A N 2.124 124.946 122.820 0.002 0.000 1.984 123 A HA 0.413 4.425 4.320 -0.514 0.000 0.214 123 A C 0.811 178.418 177.584 0.038 0.000 1.173 123 A CA 1.171 53.229 52.037 0.036 0.000 0.673 123 A CB 0.182 19.216 19.000 0.056 0.000 0.830 123 A HN 1.303 nan 8.150 nan 0.000 0.453 124 C N -1.454 117.834 119.300 -0.019 0.000 2.871 124 C HA 0.647 4.798 4.460 -0.514 0.000 0.378 124 C C -0.677 174.246 174.990 -0.112 0.000 1.052 124 C CA 0.193 59.216 59.018 0.009 0.000 1.250 124 C CB 0.604 28.399 27.740 0.092 0.000 1.689 124 C HN 0.414 nan 8.230 nan 0.000 0.506 125 T N 3.981 118.522 114.554 -0.023 0.000 2.916 125 T HA 0.649 4.690 4.350 -0.514 0.000 0.305 125 T C -1.924 172.884 174.700 0.181 0.000 1.119 125 T CA -0.208 61.885 62.100 -0.012 0.000 1.008 125 T CB 1.445 70.252 68.868 -0.103 0.000 1.129 125 T HN 0.807 nan 8.240 nan 0.000 0.480 126 Y N 2.839 123.160 120.300 0.036 0.000 2.364 126 Y HA 0.661 4.902 4.550 -0.515 0.000 0.340 126 Y C -0.255 175.634 175.900 -0.017 0.000 0.975 126 Y CA -0.800 57.252 58.100 -0.080 0.000 1.089 126 Y CB 1.949 40.220 38.460 -0.315 0.000 1.192 126 Y HN 0.541 nan 8.280 nan 0.000 0.454 127 S N 8.160 123.467 115.700 -0.655 0.000 2.404 127 S HA 0.358 4.519 4.470 -0.514 0.000 0.309 127 S C -2.082 171.917 174.600 -1.003 0.000 1.076 127 S CA -1.652 56.201 58.200 -0.578 0.000 1.095 127 S CB 0.848 63.943 63.200 -0.177 0.000 0.972 127 S HN 0.668 nan 8.310 nan 0.000 0.484 128 P HA -0.063 nan 4.420 nan 0.000 0.216 128 P C 1.407 178.588 177.300 -0.198 0.000 1.150 128 P CA 1.289 64.193 63.100 -0.327 0.000 0.837 128 P CB 0.083 31.765 31.700 -0.031 0.000 0.786 129 A N -0.617 122.106 122.820 -0.163 0.000 1.908 129 A HA -0.151 3.860 4.320 -0.514 0.000 0.218 129 A C 2.064 179.598 177.584 -0.084 0.000 1.181 129 A CA 1.548 53.530 52.037 -0.091 0.000 0.627 129 A CB -1.561 17.398 19.000 -0.069 0.000 0.818 129 A HN 0.160 nan 8.150 nan 0.000 0.445 130 L N -1.441 119.709 121.223 -0.122 0.000 2.567 130 L HA 0.072 4.103 4.340 -0.514 0.000 0.225 130 L C 0.744 177.557 176.870 -0.095 0.000 1.119 130 L CA 0.323 55.118 54.840 -0.076 0.000 0.871 130 L CB -0.385 41.664 42.059 -0.018 0.000 1.036 130 L HN 0.532 nan 8.230 nan 0.000 0.459 131 N N 1.939 120.537 118.700 -0.171 0.000 2.688 131 N HA -0.262 4.170 4.740 -0.514 0.000 0.258 131 N C -0.254 175.245 175.510 -0.019 0.000 1.016 131 N CA 0.809 53.823 53.050 -0.061 0.000 0.747 131 N CB -0.695 37.853 38.487 0.102 0.000 0.895 131 N HN 0.436 nan 8.380 nan 0.000 0.543 132 K N 0.880 121.124 120.400 -0.259 0.000 2.535 132 K HA 0.359 4.371 4.320 -0.514 0.000 0.250 132 K C -0.677 175.793 176.600 -0.217 0.000 0.948 132 K CA -0.748 55.419 56.287 -0.200 0.000 0.796 132 K CB 0.882 33.214 32.500 -0.279 0.000 1.216 132 K HN 0.311 nan 8.250 nan 0.000 0.432 133 M N 4.907 124.431 119.600 -0.127 0.000 2.264 133 M HA 0.441 4.613 4.480 -0.514 0.000 0.352 133 M C -1.653 174.463 176.300 -0.307 0.000 1.173 133 M CA -0.381 54.880 55.300 -0.064 0.000 1.075 133 M CB 0.525 33.134 32.600 0.015 0.000 1.621 133 M HN 0.538 nan 8.290 nan 0.000 0.457 134 F N 4.778 124.704 119.950 -0.041 0.000 2.467 134 F HA 0.623 4.843 4.527 -0.511 0.000 0.336 134 F C -0.066 175.713 175.800 -0.036 0.000 1.123 134 F CA -0.574 57.398 58.000 -0.047 0.000 0.964 134 F CB 1.519 40.491 39.000 -0.045 0.000 1.136 134 F HN 0.826 nan 8.300 nan 0.000 0.447 135 C N 0.841 120.201 119.300 0.101 0.000 3.239 135 C HA 0.679 4.831 4.460 -0.514 0.000 0.317 135 C C -1.011 174.028 174.990 0.081 0.000 1.310 135 C CA -1.100 57.968 59.018 0.083 0.000 1.371 135 C CB 1.328 29.115 27.740 0.078 0.000 1.714 135 C HN 0.845 nan 8.230 nan 0.000 0.473 136 Q N 0.898 120.752 119.800 0.091 0.000 2.259 136 Q HA 0.490 4.522 4.340 -0.514 0.000 0.246 136 Q C -0.271 175.791 176.000 0.104 0.000 0.920 136 Q CA -0.497 55.358 55.803 0.087 0.000 0.895 136 Q CB 1.645 30.429 28.738 0.077 0.000 1.220 136 Q HN 0.761 nan 8.270 nan 0.000 0.439 137 L N 1.859 123.134 121.223 0.087 0.000 2.578 137 L HA -0.039 3.992 4.340 -0.514 0.000 0.279 137 L C 0.566 177.486 176.870 0.084 0.000 1.227 137 L CA 1.113 55.999 54.840 0.078 0.000 0.900 137 L CB 0.103 42.183 42.059 0.034 0.000 1.144 137 L HN 1.012 nan 8.230 nan 0.000 0.496 138 A N 2.453 125.331 122.820 0.096 0.000 3.396 138 A HA -0.231 3.780 4.320 -0.514 0.000 0.267 138 A C 0.658 178.300 177.584 0.097 0.000 1.139 138 A CA 1.601 53.689 52.037 0.085 0.000 1.115 138 A CB -1.851 17.183 19.000 0.057 0.000 1.133 138 A HN 0.695 nan 8.150 nan 0.000 0.920 139 K N 0.421 120.890 120.400 0.116 0.000 2.087 139 K HA 0.466 4.478 4.320 -0.514 0.000 0.255 139 K C 0.035 176.722 176.600 0.145 0.000 0.988 139 K CA -0.097 56.255 56.287 0.108 0.000 0.915 139 K CB 0.575 33.132 32.500 0.095 0.000 1.043 139 K HN 0.279 nan 8.250 nan 0.000 0.457 140 T N 1.451 116.079 114.554 0.123 0.000 2.853 140 T HA 0.044 4.086 4.350 -0.514 0.000 0.298 140 T C -0.146 174.682 174.700 0.212 0.000 0.978 140 T CA -0.010 62.184 62.100 0.157 0.000 1.152 140 T CB -0.311 68.617 68.868 0.101 0.000 0.914 140 T HN 0.478 nan 8.240 nan 0.000 0.539 141 C N 7.783 127.251 119.300 0.279 0.000 2.301 141 C HA 0.379 4.531 4.460 -0.514 0.000 0.313 141 C C -2.326 172.818 174.990 0.257 0.000 1.121 141 C CA -1.910 57.289 59.018 0.303 0.000 1.507 141 C CB -0.201 27.808 27.740 0.448 0.000 1.975 141 C HN 0.614 nan 8.230 nan 0.000 0.425 142 P HA 0.294 nan 4.420 nan 0.000 0.282 142 P C -0.522 176.763 177.300 -0.026 0.000 1.274 142 P CA 0.118 63.210 63.100 -0.013 0.000 0.770 142 P CB 0.797 32.511 31.700 0.025 0.000 0.867 143 V N 5.160 125.020 119.914 -0.089 0.000 2.448 143 V HA 0.283 4.094 4.120 -0.514 0.000 0.295 143 V C 0.116 176.070 176.094 -0.234 0.000 1.025 143 V CA -0.492 61.699 62.300 -0.182 0.000 0.859 143 V CB 1.538 33.438 31.823 0.128 0.000 0.988 143 V HN 0.448 nan 8.190 nan 0.000 0.431 144 Q N 4.646 124.251 119.800 -0.325 0.000 2.271 144 Q HA 0.648 4.679 4.340 -0.514 0.000 0.258 144 Q C -1.164 174.771 176.000 -0.107 0.000 0.936 144 Q CA -0.463 55.212 55.803 -0.213 0.000 0.909 144 Q CB 2.262 30.945 28.738 -0.092 0.000 1.253 144 Q HN 0.600 nan 8.270 nan 0.000 0.440 145 L N 2.373 123.543 121.223 -0.088 0.000 2.272 145 L HA 0.475 4.506 4.340 -0.514 0.000 0.289 145 L C -1.011 175.867 176.870 0.014 0.000 1.032 145 L CA -0.586 54.350 54.840 0.160 0.000 0.810 145 L CB 0.506 42.741 42.059 0.292 0.000 1.205 145 L HN 0.527 nan 8.230 nan 0.000 0.422 146 W N 3.685 125.040 121.300 0.093 0.000 2.587 146 W HA 0.642 4.993 4.660 -0.515 0.000 0.324 146 W C -0.469 176.139 176.519 0.148 0.000 1.040 146 W CA -0.682 56.707 57.345 0.074 0.000 1.222 146 W CB 1.989 31.443 29.460 -0.011 0.000 1.381 146 W HN 0.202 nan 8.180 nan 0.000 0.483 147 V N -0.669 119.440 119.914 0.325 0.000 2.962 147 V HA 0.510 4.322 4.120 -0.514 0.000 0.313 147 V C -0.005 176.217 176.094 0.213 0.000 1.099 147 V CA -0.835 61.623 62.300 0.263 0.000 0.971 147 V CB 2.414 34.347 31.823 0.183 0.000 1.028 147 V HN 0.534 nan 8.190 nan 0.000 0.430 148 D N 1.656 122.160 120.400 0.174 0.000 2.249 148 D HA 0.102 4.433 4.640 -0.514 0.000 0.205 148 D C 0.950 177.320 176.300 0.117 0.000 0.962 148 D CA 1.660 55.736 54.000 0.127 0.000 0.860 148 D CB 0.451 41.300 40.800 0.082 0.000 0.955 148 D HN 0.901 nan 8.370 nan 0.000 0.505 149 S N -1.418 114.373 115.700 0.151 0.000 2.579 149 S HA 0.468 4.630 4.470 -0.514 0.000 0.272 149 S C -0.519 174.205 174.600 0.206 0.000 1.141 149 S CA -0.902 57.394 58.200 0.161 0.000 0.843 149 S CB 2.084 65.366 63.200 0.137 0.000 1.122 149 S HN -0.164 nan 8.310 nan 0.000 0.468 150 T N 3.800 118.434 114.554 0.134 0.000 2.761 150 T HA 0.466 4.507 4.350 -0.514 0.000 0.296 150 T C -2.528 172.076 174.700 -0.161 0.000 0.934 150 T CA -0.726 61.385 62.100 0.019 0.000 1.091 150 T CB 0.369 69.271 68.868 0.058 0.000 0.896 150 T HN 0.438 nan 8.240 nan 0.000 0.515 151 P HA 0.177 nan 4.420 nan 0.000 0.269 151 P C -2.349 174.680 177.300 -0.451 0.000 1.215 151 P CA -1.361 61.106 63.100 -1.054 0.000 0.780 151 P CB -0.374 30.549 31.700 -1.295 0.000 0.898 152 P HA 0.199 nan 4.420 nan 0.000 0.272 152 P C -2.553 174.694 177.300 -0.089 0.000 1.230 152 P CA -1.646 61.378 63.100 -0.127 0.000 0.788 152 P CB -0.901 30.758 31.700 -0.069 0.000 0.949 153 P HA 0.027 nan 4.420 nan 0.000 0.265 153 P C 1.104 178.390 177.300 -0.024 0.000 1.187 153 P CA 1.509 64.605 63.100 -0.006 0.000 0.766 153 P CB -0.188 31.509 31.700 -0.006 0.000 0.820 154 G N 1.207 109.996 108.800 -0.018 0.000 2.254 154 G HA2 -0.215 3.436 3.960 -0.514 0.000 0.225 154 G HA3 -0.215 3.436 3.960 -0.514 0.000 0.225 154 G C 0.376 175.251 174.900 -0.041 0.000 1.003 154 G CA 0.024 45.107 45.100 -0.028 0.000 0.622 154 G HN 0.618 nan 8.290 nan 0.000 0.507 155 T N 1.967 116.482 114.554 -0.065 0.000 2.946 155 T HA 0.500 4.542 4.350 -0.514 0.000 0.311 155 T C 0.621 175.299 174.700 -0.037 0.000 1.063 155 T CA 0.550 62.584 62.100 -0.110 0.000 1.139 155 T CB 0.832 69.543 68.868 -0.261 0.000 0.994 155 T HN 0.542 nan 8.240 nan 0.000 0.547 156 R N 0.863 121.327 120.500 -0.060 0.000 2.867 156 R HA 0.721 4.753 4.340 -0.514 0.000 0.268 156 R C -1.462 174.813 176.300 -0.041 0.000 1.014 156 R CA -0.876 55.206 56.100 -0.029 0.000 0.946 156 R CB 1.994 32.274 30.300 -0.033 0.000 1.208 156 R HN 0.367 nan 8.270 nan 0.000 0.477 157 V N 1.815 121.724 119.914 -0.008 0.000 2.443 157 V HA 0.461 4.272 4.120 -0.514 0.000 0.293 157 V C -0.444 175.678 176.094 0.046 0.000 1.021 157 V CA -0.769 61.538 62.300 0.012 0.000 0.848 157 V CB 1.456 33.318 31.823 0.065 0.000 0.998 157 V HN 0.598 nan 8.190 nan 0.000 0.424 158 R N 3.239 123.766 120.500 0.045 0.000 2.532 158 R HA 0.858 4.890 4.340 -0.514 0.000 0.295 158 R C -0.593 175.748 176.300 0.069 0.000 0.968 158 R CA -0.354 55.776 56.100 0.050 0.000 0.916 158 R CB 1.850 32.164 30.300 0.023 0.000 1.124 158 R HN 0.807 nan 8.270 nan 0.000 0.463 159 A N 4.973 127.819 122.820 0.043 0.000 2.343 159 A HA 0.613 4.625 4.320 -0.514 0.000 0.316 159 A C -1.037 176.509 177.584 -0.064 0.000 1.104 159 A CA -0.770 51.231 52.037 -0.059 0.000 0.768 159 A CB 1.483 20.334 19.000 -0.248 0.000 1.213 159 A HN 0.810 nan 8.150 nan 0.000 0.456 160 M N 2.663 122.207 119.600 -0.094 0.000 2.371 160 M HA 0.674 4.845 4.480 -0.514 0.000 0.287 160 M C -0.973 175.250 176.300 -0.128 0.000 1.149 160 M CA -0.486 54.763 55.300 -0.084 0.000 0.929 160 M CB 1.948 34.516 32.600 -0.055 0.000 1.683 160 M HN 0.943 nan 8.290 nan 0.000 0.470 161 A N 4.900 127.642 122.820 -0.130 0.000 2.304 161 A HA 0.848 4.860 4.320 -0.514 0.000 0.301 161 A C -0.718 176.737 177.584 -0.215 0.000 1.132 161 A CA -0.694 51.242 52.037 -0.168 0.000 0.819 161 A CB 0.413 19.326 19.000 -0.144 0.000 1.094 161 A HN 0.941 nan 8.150 nan 0.000 0.492 162 I N -2.169 118.259 120.570 -0.237 0.000 2.969 162 I HA 0.629 4.491 4.170 -0.514 0.000 0.307 162 I C -1.447 174.503 176.117 -0.280 0.000 1.149 162 I CA -1.152 60.002 61.300 -0.244 0.000 1.008 162 I CB 1.583 39.515 38.000 -0.114 0.000 1.232 162 I HN 0.515 nan 8.210 nan 0.000 0.435 163 Y N 2.360 122.637 120.300 -0.037 0.000 2.359 163 Y HA 0.230 4.463 4.550 -0.529 0.000 0.330 163 Y C 1.426 177.305 175.900 -0.034 0.000 1.143 163 Y CA -0.103 57.977 58.100 -0.034 0.000 1.318 163 Y CB 1.086 39.530 38.460 -0.027 0.000 1.234 163 Y HN 0.650 nan 8.280 nan 0.000 0.522 164 K N 1.651 122.135 120.400 0.140 0.000 2.062 164 K HA -0.092 3.920 4.320 -0.514 0.000 0.205 164 K C -0.076 176.560 176.600 0.061 0.000 1.051 164 K CA 0.837 57.162 56.287 0.064 0.000 0.941 164 K CB 0.122 32.642 32.500 0.033 0.000 0.719 164 K HN 0.742 nan 8.250 nan 0.000 0.440 165 Q N 0.676 120.516 119.800 0.066 0.000 2.332 165 Q HA -0.015 4.016 4.340 -0.514 0.000 0.263 165 Q C 1.073 177.086 176.000 0.021 0.000 0.979 165 Q CA 0.083 55.901 55.803 0.024 0.000 0.885 165 Q CB 1.519 30.253 28.738 -0.007 0.000 1.218 165 Q HN 0.333 nan 8.270 nan 0.000 0.405 166 S N 2.050 117.756 115.700 0.010 0.000 2.400 166 S HA -0.277 3.885 4.470 -0.514 0.000 0.232 166 S C 1.296 175.895 174.600 -0.001 0.000 1.025 166 S CA 1.344 59.549 58.200 0.009 0.000 0.993 166 S CB -0.023 63.180 63.200 0.004 0.000 0.808 166 S HN 0.638 nan 8.310 nan 0.000 0.478 167 Q N 0.602 120.392 119.800 -0.018 0.000 2.364 167 Q HA 0.189 4.221 4.340 -0.514 0.000 0.207 167 Q C 1.946 177.917 176.000 -0.049 0.000 0.970 167 Q CA 0.920 56.703 55.803 -0.034 0.000 0.888 167 Q CB -0.096 28.614 28.738 -0.046 0.000 0.951 167 Q HN 0.554 nan 8.270 nan 0.000 0.469 168 R N -0.426 120.044 120.500 -0.050 0.000 2.549 168 R HA 0.222 4.254 4.340 -0.514 0.000 0.344 168 R C 1.487 177.837 176.300 0.084 0.000 0.979 168 R CA 0.004 56.062 56.100 -0.071 0.000 1.140 168 R CB 0.278 30.379 30.300 -0.332 0.000 1.377 168 R HN 0.379 nan 8.270 nan 0.000 0.541 169 M N -0.515 119.132 119.600 0.078 0.000 2.202 169 M HA -0.071 4.100 4.480 -0.514 0.000 0.262 169 M C 1.621 177.972 176.300 0.086 0.000 1.063 169 M CA 2.175 57.535 55.300 0.098 0.000 1.097 169 M CB -0.654 31.978 32.600 0.053 0.000 1.382 169 M HN -0.135 nan 8.290 nan 0.000 0.413 170 T N -2.018 112.575 114.554 0.064 0.000 3.129 170 T HA 0.201 4.242 4.350 -0.514 0.000 0.251 170 T C 0.290 175.028 174.700 0.064 0.000 1.117 170 T CA -0.139 61.992 62.100 0.050 0.000 1.034 170 T CB -0.283 68.603 68.868 0.030 0.000 0.968 170 T HN 0.559 nan 8.240 nan 0.000 0.526 171 E N 1.299 121.569 120.200 0.117 0.000 2.249 171 E HA 0.415 4.456 4.350 -0.514 0.000 0.280 171 E C -0.672 176.022 176.600 0.157 0.000 1.016 171 E CA -0.736 55.747 56.400 0.138 0.000 0.830 171 E CB 1.922 31.712 29.700 0.150 0.000 1.081 171 E HN 0.073 nan 8.360 nan 0.000 0.395 172 V N 3.812 123.760 119.914 0.057 0.000 2.529 172 V HA -0.042 3.770 4.120 -0.514 0.000 0.292 172 V C 0.227 176.285 176.094 -0.060 0.000 1.028 172 V CA -0.099 62.167 62.300 -0.057 0.000 1.074 172 V CB 0.678 32.424 31.823 -0.128 0.000 0.958 172 V HN 0.416 nan 8.190 nan 0.000 0.481 173 V N 7.899 127.661 119.914 -0.253 0.000 2.470 173 V HA 0.429 4.241 4.120 -0.514 0.000 0.276 173 V C 0.460 176.459 176.094 -0.159 0.000 1.040 173 V CA -0.031 62.068 62.300 -0.335 0.000 1.008 173 V CB 0.293 31.787 31.823 -0.548 0.000 0.990 173 V HN 1.092 nan 8.190 nan 0.000 0.477 174 R N 3.747 124.238 120.500 -0.014 0.000 2.766 174 R HA 0.677 4.708 4.340 -0.514 0.000 0.270 174 R C -0.790 175.585 176.300 0.126 0.000 1.035 174 R CA -1.254 54.890 56.100 0.075 0.000 0.911 174 R CB 1.513 31.877 30.300 0.107 0.000 1.243 174 R HN 0.397 nan 8.270 nan 0.000 0.460 175 R N 0.287 120.879 120.500 0.155 0.000 2.694 175 R HA 0.168 4.200 4.340 -0.514 0.000 0.268 175 R C 0.351 176.751 176.300 0.167 0.000 1.061 175 R CA -0.093 56.101 56.100 0.157 0.000 1.133 175 R CB 0.287 30.678 30.300 0.152 0.000 1.020 175 R HN 0.774 nan 8.270 nan 0.000 0.475 176 C N 1.507 120.928 119.300 0.203 0.000 2.700 176 C HA 0.186 4.337 4.460 -0.514 0.000 0.397 176 C C -1.136 173.947 174.990 0.156 0.000 1.301 176 C CA -1.558 57.569 59.018 0.181 0.000 2.219 176 C CB 0.410 28.277 27.740 0.211 0.000 2.699 176 C HN 0.627 nan 8.230 nan 0.000 0.669 177 P HA -0.168 nan 4.420 nan 0.000 0.216 177 P C 1.439 178.789 177.300 0.083 0.000 1.150 177 P CA 2.201 65.355 63.100 0.089 0.000 0.843 177 P CB -0.296 31.448 31.700 0.073 0.000 0.787 178 H N -1.075 117.994 119.070 -0.002 0.000 2.293 178 H HA -0.146 4.101 4.556 -0.515 0.000 0.300 178 H C 1.846 177.128 175.328 -0.077 0.000 1.082 178 H CA 1.988 57.992 56.048 -0.074 0.000 1.308 178 H CB -0.793 28.872 29.762 -0.162 0.000 1.375 178 H HN 0.227 nan 8.280 nan 0.000 0.495 179 H N -0.694 118.340 119.070 -0.060 0.000 2.495 179 H HA -0.020 4.226 4.556 -0.516 0.000 0.287 179 H C 2.259 177.542 175.328 -0.075 0.000 1.033 179 H CA 0.893 56.880 56.048 -0.101 0.000 1.307 179 H CB 0.213 30.000 29.762 0.043 0.000 1.401 179 H HN 0.580 nan 8.280 nan 0.000 0.555 180 E N 1.080 121.327 120.200 0.078 0.000 2.058 180 E HA -0.258 3.784 4.350 -0.514 0.000 0.194 180 E C 2.529 179.123 176.600 -0.010 0.000 0.997 180 E CA 1.560 57.988 56.400 0.047 0.000 0.801 180 E CB 0.025 29.760 29.700 0.059 0.000 0.746 180 E HN 0.517 nan 8.360 nan 0.000 0.450 181 R N 0.339 120.805 120.500 -0.056 0.000 2.307 181 R HA 0.082 4.114 4.340 -0.514 0.000 0.199 181 R C 1.396 177.632 176.300 -0.105 0.000 1.000 181 R CA 0.858 56.913 56.100 -0.075 0.000 1.023 181 R CB -1.806 28.450 30.300 -0.073 0.000 0.908 181 R HN 0.255 nan 8.270 nan 0.000 0.473 186 D N -0.405 119.954 120.400 -0.069 0.000 2.328 186 D HA 0.389 4.720 4.640 -0.514 0.000 0.226 186 D C 1.277 177.546 176.300 -0.052 0.000 1.066 186 D CA 1.092 55.064 54.000 -0.046 0.000 0.861 186 D CB -0.334 40.449 40.800 -0.028 0.000 0.912 186 D HN 1.961 nan 8.370 nan 0.000 0.521 187 G N 0.228 108.982 108.800 -0.076 0.000 2.184 187 G HA2 -0.329 3.322 3.960 -0.514 0.000 0.264 187 G HA3 -0.329 3.322 3.960 -0.514 0.000 0.264 187 G C 0.785 175.634 174.900 -0.085 0.000 0.975 187 G CA 0.733 45.789 45.100 -0.073 0.000 0.642 187 G HN 0.444 nan 8.290 nan 0.000 0.536 188 L N -0.416 120.741 121.223 -0.111 0.000 2.356 188 L HA 0.584 4.616 4.340 -0.514 0.000 0.193 188 L C 1.877 178.516 176.870 -0.385 0.000 1.087 188 L CA 0.667 55.449 54.840 -0.096 0.000 0.817 188 L CB -0.393 41.698 42.059 0.053 0.000 1.035 188 L HN 0.349 nan 8.230 nan 0.000 0.482 189 A N 1.038 123.452 122.820 -0.677 0.000 2.362 189 A HA 0.481 4.492 4.320 -0.514 0.000 0.276 189 A C -2.347 174.796 177.584 -0.736 0.000 1.153 189 A CA -1.178 50.051 52.037 -1.345 0.000 0.813 189 A CB -0.384 17.991 19.000 -1.040 0.000 1.081 189 A HN -0.034 nan 8.150 nan 0.000 0.507 190 P HA 0.110 nan 4.420 nan 0.000 0.268 190 P C -1.834 175.302 177.300 -0.273 0.000 1.205 190 P CA -1.079 61.755 63.100 -0.444 0.000 0.771 190 P CB 0.330 31.725 31.700 -0.508 0.000 0.858 191 P HA -0.167 nan 4.420 nan 0.000 0.221 191 P C 0.742 178.048 177.300 0.009 0.000 1.145 191 P CA 1.615 64.678 63.100 -0.062 0.000 0.795 191 P CB 0.074 31.753 31.700 -0.035 0.000 0.775 192 Q N -1.876 117.953 119.800 0.047 0.000 2.360 192 Q HA 0.034 4.066 4.340 -0.514 0.000 0.202 192 Q C 0.478 176.586 176.000 0.180 0.000 0.915 192 Q CA -0.028 55.860 55.803 0.141 0.000 0.943 192 Q CB -0.102 28.764 28.738 0.214 0.000 1.064 192 Q HN 0.557 nan 8.270 nan 0.000 0.511 193 H N 0.828 119.822 119.070 -0.127 0.000 2.742 193 H HA 0.003 4.254 4.556 -0.507 0.000 0.302 193 H C 0.869 176.219 175.328 0.037 0.000 1.069 193 H CA -0.405 55.610 56.048 -0.055 0.000 1.446 193 H CB 1.633 31.310 29.762 -0.141 0.000 1.462 193 H HN 0.118 nan 8.280 nan 0.000 0.499 194 L N 5.204 126.524 121.223 0.161 0.000 2.056 194 L HA 0.037 4.069 4.340 -0.514 0.000 0.207 194 L C 0.460 177.356 176.870 0.043 0.000 1.078 194 L CA 1.619 56.519 54.840 0.101 0.000 0.749 194 L CB 0.164 42.278 42.059 0.092 0.000 0.901 194 L HN 0.480 nan 8.230 nan 0.000 0.433 195 I N 1.049 121.636 120.570 0.027 0.000 2.336 195 I HA 0.306 4.167 4.170 -0.514 0.000 0.292 195 I C -0.067 176.142 176.117 0.152 0.000 0.991 195 I CA -0.444 60.794 61.300 -0.102 0.000 1.227 195 I CB 1.021 38.884 38.000 -0.228 0.000 1.366 195 I HN 0.109 nan 8.210 nan 0.000 0.466 196 R N 4.463 125.044 120.500 0.135 0.000 2.873 196 R HA 0.785 4.817 4.340 -0.514 0.000 0.264 196 R C -1.188 175.250 176.300 0.230 0.000 1.026 196 R CA -1.029 55.249 56.100 0.296 0.000 1.002 196 R CB 2.567 32.982 30.300 0.191 0.000 1.174 196 R HN 0.291 nan 8.270 nan 0.000 0.488 197 V N 1.693 121.718 119.914 0.184 0.000 2.459 197 V HA 0.211 4.023 4.120 -0.514 0.000 0.295 197 V C -0.096 176.019 176.094 0.034 0.000 1.029 197 V CA -0.646 61.660 62.300 0.011 0.000 0.874 197 V CB 1.560 33.309 31.823 -0.124 0.000 0.985 197 V HN 0.822 nan 8.190 nan 0.000 0.438 198 E N 2.828 123.034 120.200 0.011 0.000 2.222 198 E HA 0.678 4.719 4.350 -0.514 0.000 0.267 198 E C 0.643 177.234 176.600 -0.015 0.000 0.963 198 E CA -0.302 56.104 56.400 0.010 0.000 0.837 198 E CB 1.729 31.434 29.700 0.009 0.000 1.183 198 E HN 0.986 nan 8.360 nan 0.000 0.403 199 G N 1.760 110.542 108.800 -0.030 0.000 2.176 199 G HA2 -0.269 3.383 3.960 -0.514 0.000 0.252 199 G HA3 -0.269 3.383 3.960 -0.514 0.000 0.252 199 G C -0.449 174.431 174.900 -0.034 0.000 1.024 199 G CA 0.351 45.424 45.100 -0.044 0.000 0.755 199 G HN 0.636 nan 8.290 nan 0.000 0.507 200 N N -0.453 118.226 118.700 -0.036 0.000 2.371 200 N HA 0.402 4.834 4.740 -0.514 0.000 0.291 200 N C 1.087 176.574 175.510 -0.039 0.000 1.053 200 N CA -0.741 52.279 53.050 -0.050 0.000 0.870 200 N CB 1.386 39.827 38.487 -0.077 0.000 1.503 200 N HN -0.004 nan 8.380 nan 0.000 0.485 201 L N 2.413 123.612 121.223 -0.039 0.000 2.599 201 L HA 0.192 4.224 4.340 -0.514 0.000 0.230 201 L C 1.016 177.868 176.870 -0.031 0.000 1.141 201 L CA 0.548 55.371 54.840 -0.029 0.000 0.877 201 L CB 0.091 42.132 42.059 -0.029 0.000 1.009 201 L HN 0.299 nan 8.230 nan 0.000 0.447 202 R N -0.384 120.088 120.500 -0.047 0.000 2.690 202 R HA 0.259 4.291 4.340 -0.514 0.000 0.419 202 R C -0.568 175.686 176.300 -0.077 0.000 1.090 202 R CA -0.240 55.828 56.100 -0.053 0.000 1.064 202 R CB 1.047 31.314 30.300 -0.056 0.000 1.391 202 R HN -0.039 nan 8.270 nan 0.000 0.586 203 V N 1.723 121.584 119.914 -0.088 0.000 2.488 203 V HA 0.106 3.918 4.120 -0.514 0.000 0.277 203 V C 0.460 176.427 176.094 -0.211 0.000 1.046 203 V CA 0.027 62.216 62.300 -0.185 0.000 0.986 203 V CB 1.254 32.950 31.823 -0.212 0.000 0.989 203 V HN 0.254 nan 8.190 nan 0.000 0.475 204 E N 3.546 123.586 120.200 -0.266 0.000 2.166 204 E HA 0.465 4.507 4.350 -0.514 0.000 0.275 204 E C -1.636 174.762 176.600 -0.336 0.000 0.941 204 E CA -0.581 55.706 56.400 -0.188 0.000 0.784 204 E CB 1.787 31.430 29.700 -0.094 0.000 1.115 204 E HN 0.620 nan 8.360 nan 0.000 0.399 205 Y N 2.415 122.692 120.300 -0.038 0.000 2.331 205 Y HA 0.375 4.613 4.550 -0.519 0.000 0.338 205 Y C -0.178 175.729 175.900 0.012 0.000 0.976 205 Y CA -0.541 57.527 58.100 -0.053 0.000 1.137 205 Y CB 0.861 39.149 38.460 -0.287 0.000 1.172 205 Y HN 0.249 nan 8.280 nan 0.000 0.478 206 L N 2.501 123.890 121.223 0.276 0.000 2.354 206 L HA 0.649 4.680 4.340 -0.514 0.000 0.269 206 L C -0.934 176.095 176.870 0.265 0.000 1.005 206 L CA -0.871 54.085 54.840 0.193 0.000 0.819 206 L CB 2.307 44.426 42.059 0.100 0.000 1.311 206 L HN 0.392 nan 8.230 nan 0.000 0.423 207 D N -0.428 120.076 120.400 0.172 0.000 2.629 207 D HA 0.136 4.468 4.640 -0.514 0.000 0.250 207 D C -1.011 175.310 176.300 0.036 0.000 1.126 207 D CA -0.607 53.495 54.000 0.169 0.000 0.852 207 D CB 2.942 43.861 40.800 0.199 0.000 1.335 207 D HN 0.551 nan 8.370 nan 0.000 0.518 208 D N 0.552 120.952 120.400 0.000 0.000 2.390 208 D HA 0.034 4.365 4.640 -0.514 0.000 0.249 208 D C 1.360 177.536 176.300 -0.206 0.000 1.144 208 D CA -0.270 53.689 54.000 -0.069 0.000 0.880 208 D CB 1.209 41.981 40.800 -0.045 0.000 1.182 208 D HN 0.296 nan 8.370 nan 0.000 0.451 209 R N 3.717 124.107 120.500 -0.184 0.000 2.105 209 R HA -0.140 3.892 4.340 -0.514 0.000 0.239 209 R C 1.142 177.237 176.300 -0.342 0.000 1.135 209 R CA 1.657 57.604 56.100 -0.255 0.000 0.967 209 R CB 0.026 30.246 30.300 -0.134 0.000 0.861 209 R HN 0.433 nan 8.270 nan 0.000 0.442 210 N N -1.487 117.092 118.700 -0.201 0.000 2.439 210 N HA -0.035 4.396 4.740 -0.514 0.000 0.176 210 N C 1.196 176.699 175.510 -0.011 0.000 1.029 210 N CA 1.646 54.636 53.050 -0.100 0.000 0.886 210 N CB 0.330 38.798 38.487 -0.032 0.000 1.057 210 N HN 0.484 nan 8.380 nan 0.000 0.437 211 T N -3.038 111.509 114.554 -0.012 0.000 3.022 211 T HA 0.202 4.244 4.350 -0.514 0.000 0.250 211 T C 0.576 175.445 174.700 0.282 0.000 1.060 211 T CA -0.212 61.967 62.100 0.132 0.000 1.013 211 T CB -0.227 68.673 68.868 0.055 0.000 0.982 211 T HN 0.104 nan 8.240 nan 0.000 0.508 212 F N 0.674 120.621 119.950 -0.005 0.000 2.935 212 F HA -0.207 4.315 4.527 -0.008 0.000 0.317 212 F C 0.732 176.483 175.800 -0.081 0.000 0.699 212 F CA 0.116 58.112 58.000 -0.007 0.000 1.127 212 F CB -1.853 37.140 39.000 -0.012 0.000 1.491 212 F HN 0.200 nan 8.300 nan 0.000 0.337 213 R N 0.344 120.862 120.500 0.030 0.000 2.590 213 R HA 0.316 4.348 4.340 -0.514 0.000 0.274 213 R C 0.162 176.451 176.300 -0.018 0.000 1.061 213 R CA -0.070 55.977 56.100 -0.088 0.000 1.081 213 R CB 0.325 30.590 30.300 -0.059 0.000 0.984 213 R HN 0.360 nan 8.270 nan 0.000 0.448 214 H N -0.166 118.820 119.070 -0.140 0.000 2.482 214 H HA 0.327 4.589 4.556 -0.490 0.000 0.344 214 H C 0.021 175.269 175.328 -0.135 0.000 1.151 214 H CA -0.559 55.316 56.048 -0.288 0.000 1.300 214 H CB 1.538 30.834 29.762 -0.777 0.000 1.494 214 H HN 0.673 nan 8.280 nan 0.000 0.542 215 S N 1.133 116.915 115.700 0.137 0.000 2.588 215 S HA 0.461 4.622 4.470 -0.514 0.000 0.269 215 S C -1.457 173.238 174.600 0.159 0.000 1.157 215 S CA -0.951 57.313 58.200 0.107 0.000 0.824 215 S CB 1.796 65.026 63.200 0.051 0.000 1.126 215 S HN 0.437 nan 8.310 nan 0.000 0.464 216 V N 1.307 121.261 119.914 0.067 0.000 2.588 216 V HA 0.818 4.629 4.120 -0.514 0.000 0.304 216 V C -1.435 174.625 176.094 -0.058 0.000 1.042 216 V CA -0.426 61.829 62.300 -0.075 0.000 0.877 216 V CB 1.433 33.197 31.823 -0.098 0.000 0.996 216 V HN 0.984 nan 8.190 nan 0.000 0.425 217 V N 6.825 126.659 119.914 -0.134 0.000 2.604 217 V HA 0.742 4.553 4.120 -0.514 0.000 0.305 217 V C -0.294 175.738 176.094 -0.103 0.000 1.043 217 V CA -0.319 61.939 62.300 -0.070 0.000 0.888 217 V CB 2.012 33.804 31.823 -0.051 0.000 0.995 217 V HN 1.004 nan 8.190 nan 0.000 0.429 218 V N 2.535 122.411 119.914 -0.063 0.000 2.962 218 V HA 0.776 4.588 4.120 -0.514 0.000 0.313 218 V C -2.927 173.135 176.094 -0.053 0.000 1.099 218 V CA -2.990 59.263 62.300 -0.079 0.000 0.971 218 V CB 2.057 33.817 31.823 -0.104 0.000 1.028 218 V HN 0.666 nan 8.190 nan 0.000 0.430 219 P HA 0.153 nan 4.420 nan 0.000 0.268 219 P C -1.114 176.162 177.300 -0.039 0.000 1.205 219 P CA 0.230 63.308 63.100 -0.037 0.000 0.771 219 P CB 0.007 31.677 31.700 -0.050 0.000 0.858 220 Y N 3.139 123.371 120.300 -0.114 0.000 2.526 220 Y HA 0.125 4.366 4.550 -0.515 0.000 0.330 220 Y C 0.252 176.082 175.900 -0.117 0.000 1.156 220 Y CA 0.583 58.605 58.100 -0.130 0.000 1.419 220 Y CB 0.382 38.740 38.460 -0.170 0.000 1.250 220 Y HN 0.317 nan 8.280 nan 0.000 0.540 221 E N 8.248 127.891 120.200 -0.928 0.000 2.238 221 E HA 0.346 4.387 4.350 -0.514 0.000 0.267 221 E C -2.624 173.363 176.600 -1.023 0.000 0.887 221 E CA -2.217 53.755 56.400 -0.713 0.000 0.769 221 E CB 1.687 31.157 29.700 -0.383 0.000 1.187 221 E HN 0.466 nan 8.360 nan 0.000 0.416 222 P HA 0.249 nan 4.420 nan 0.000 0.274 222 P C -2.542 174.599 177.300 -0.264 0.000 1.256 222 P CA -1.480 61.451 63.100 -0.283 0.000 0.795 222 P CB -0.557 31.107 31.700 -0.060 0.000 1.038 223 P HA 0.150 nan 4.420 nan 0.000 0.269 223 P C 0.293 177.500 177.300 -0.155 0.000 1.209 223 P CA 0.549 63.529 63.100 -0.200 0.000 0.776 223 P CB -0.177 31.407 31.700 -0.192 0.000 0.876 224 E N 1.601 121.710 120.200 -0.151 0.000 2.376 224 E HA 0.470 4.512 4.350 -0.514 0.000 0.254 224 E C 0.535 177.083 176.600 -0.086 0.000 1.213 224 E CA -0.231 56.104 56.400 -0.109 0.000 0.945 224 E CB -0.447 29.195 29.700 -0.097 0.000 1.057 224 E HN 0.582 nan 8.360 nan 0.000 0.479 225 V N -0.357 119.520 119.914 -0.063 0.000 2.617 225 V HA 0.442 4.253 4.120 -0.514 0.000 0.304 225 V C 1.811 177.879 176.094 -0.043 0.000 1.040 225 V CA 1.586 63.859 62.300 -0.046 0.000 1.149 225 V CB -0.300 31.503 31.823 -0.034 0.000 0.914 225 V HN 1.998 nan 8.190 nan 0.000 0.487 226 G N 2.912 111.690 108.800 -0.035 0.000 2.195 226 G HA2 -0.045 3.607 3.960 -0.514 0.000 0.246 226 G HA3 -0.045 3.607 3.960 -0.514 0.000 0.246 226 G C 0.479 175.358 174.900 -0.034 0.000 0.984 226 G CA 0.768 45.853 45.100 -0.025 0.000 0.633 226 G HN 2.134 nan 8.290 nan 0.000 0.525 227 S N -0.415 115.244 115.700 -0.069 0.000 2.542 227 S HA 0.606 4.767 4.470 -0.514 0.000 0.293 227 S C 0.009 174.513 174.600 -0.160 0.000 1.089 227 S CA -0.124 58.005 58.200 -0.119 0.000 0.961 227 S CB 1.520 64.624 63.200 -0.160 0.000 1.062 227 S HN 0.093 nan 8.310 nan 0.000 0.483 228 D N 1.496 121.755 120.400 -0.234 0.000 2.349 228 D HA 0.196 4.528 4.640 -0.514 0.000 0.214 228 D C 0.501 176.417 176.300 -0.640 0.000 1.063 228 D CA 0.323 54.158 54.000 -0.274 0.000 0.847 228 D CB -0.106 40.679 40.800 -0.024 0.000 0.933 228 D HN 0.587 nan 8.370 nan 0.000 0.513 229 C N -1.747 117.075 119.300 -0.798 0.000 3.236 229 C HA 0.738 4.890 4.460 -0.514 0.000 0.312 229 C C -0.096 174.571 174.990 -0.537 0.000 1.374 229 C CA -0.735 57.698 59.018 -0.976 0.000 1.455 229 C CB 1.514 28.103 27.740 -1.919 0.000 1.834 229 C HN -0.052 nan 8.230 nan 0.000 0.460 230 T N 2.134 116.434 114.554 -0.422 0.000 2.794 230 T HA 0.609 4.651 4.350 -0.514 0.000 0.280 230 T C -0.118 174.406 174.700 -0.294 0.000 0.987 230 T CA 0.138 62.045 62.100 -0.321 0.000 0.993 230 T CB 1.198 69.870 68.868 -0.326 0.000 0.939 230 T HN 0.864 nan 8.240 nan 0.000 0.449 231 T N 4.219 118.600 114.554 -0.289 0.000 2.771 231 T HA 0.581 4.623 4.350 -0.514 0.000 0.281 231 T C 0.017 174.477 174.700 -0.400 0.000 0.982 231 T CA -0.476 61.422 62.100 -0.336 0.000 0.978 231 T CB 0.492 69.149 68.868 -0.352 0.000 0.930 231 T HN 0.403 nan 8.240 nan 0.000 0.447 232 I N 2.655 122.972 120.570 -0.422 0.000 2.441 232 I HA 0.324 4.186 4.170 -0.514 0.000 0.295 232 I C -0.350 175.379 176.117 -0.647 0.000 0.994 232 I CA -0.955 60.040 61.300 -0.509 0.000 1.144 232 I CB 1.472 39.167 38.000 -0.508 0.000 1.314 232 I HN 0.667 nan 8.210 nan 0.000 0.445 233 H N 5.347 124.212 119.070 -0.342 0.000 2.685 233 H HA 0.353 4.601 4.556 -0.514 0.000 0.286 233 H C -1.107 174.071 175.328 -0.249 0.000 1.102 233 H CA -0.275 55.656 56.048 -0.195 0.000 1.254 233 H CB 0.271 29.973 29.762 -0.101 0.000 1.397 233 H HN 0.325 nan 8.280 nan 0.000 0.473 234 Y N 1.439 121.817 120.300 0.130 0.000 2.316 234 Y HA 0.236 4.478 4.550 -0.513 0.000 0.324 234 Y C 0.502 176.454 175.900 0.086 0.000 1.267 234 Y CA -0.404 57.736 58.100 0.067 0.000 1.311 234 Y CB 0.876 39.361 38.460 0.041 0.000 1.267 234 Y HN 0.588 nan 8.280 nan 0.000 0.516 235 N N 0.132 118.927 118.700 0.158 0.000 2.249 235 N HA 0.346 4.777 4.740 -0.514 0.000 0.296 235 N C -2.068 173.439 175.510 -0.004 0.000 1.051 235 N CA -0.806 52.329 53.050 0.143 0.000 0.815 235 N CB 1.551 40.103 38.487 0.109 0.000 1.487 235 N HN 0.389 nan 8.380 nan 0.000 0.475 236 Y N 1.431 121.806 120.300 0.127 0.000 2.331 236 Y HA 0.324 4.564 4.550 -0.516 0.000 0.338 236 Y C 0.566 176.481 175.900 0.026 0.000 0.992 236 Y CA -0.724 57.426 58.100 0.082 0.000 1.121 236 Y CB 1.291 39.794 38.460 0.072 0.000 1.184 236 Y HN 0.442 nan 8.280 nan 0.000 0.469 237 M N 2.337 121.994 119.600 0.095 0.000 2.475 237 M HA 0.221 4.393 4.480 -0.514 0.000 0.283 237 M C -0.805 175.382 176.300 -0.189 0.000 1.165 237 M CA 0.118 55.408 55.300 -0.018 0.000 0.976 237 M CB -0.356 32.243 32.600 -0.001 0.000 1.428 237 M HN 0.579 nan 8.290 nan 0.000 0.495 238 C N 0.508 119.724 119.300 -0.140 0.000 3.171 238 C HA 0.488 4.640 4.460 -0.514 0.000 0.336 238 C C -0.507 174.458 174.990 -0.040 0.000 1.198 238 C CA -1.073 57.810 59.018 -0.224 0.000 1.319 238 C CB 1.934 29.673 27.740 -0.001 0.000 1.682 238 C HN 0.385 nan 8.230 nan 0.000 0.497 239 N N 1.511 120.224 118.700 0.021 0.000 2.530 239 N HA 0.192 4.624 4.740 -0.514 0.000 0.277 239 N C 0.932 176.495 175.510 0.089 0.000 1.168 239 N CA 0.035 53.132 53.050 0.078 0.000 0.979 239 N CB 1.652 40.214 38.487 0.124 0.000 1.141 239 N HN 0.688 nan 8.380 nan 0.000 0.459 240 S N 0.424 116.163 115.700 0.064 0.000 2.400 240 S HA -0.153 4.009 4.470 -0.514 0.000 0.232 240 S C 1.736 176.383 174.600 0.078 0.000 1.025 240 S CA 1.495 59.733 58.200 0.063 0.000 0.993 240 S CB -0.115 63.104 63.200 0.031 0.000 0.808 240 S HN 0.761 nan 8.310 nan 0.000 0.478 241 S N -0.450 115.296 115.700 0.077 0.000 2.593 241 S HA 0.109 4.270 4.470 -0.514 0.000 0.217 241 S C 0.574 175.221 174.600 0.077 0.000 0.966 241 S CA -0.382 57.859 58.200 0.068 0.000 0.914 241 S CB -0.752 62.483 63.200 0.058 0.000 0.776 241 S HN 0.380 nan 8.310 nan 0.000 0.523 242 C N 3.620 122.987 119.300 0.111 0.000 2.616 242 C HA 0.285 4.436 4.460 -0.514 0.000 0.402 242 C C 1.026 176.071 174.990 0.091 0.000 1.436 242 C CA -0.424 58.670 59.018 0.126 0.000 1.521 242 C CB -1.909 25.958 27.740 0.212 0.000 2.413 242 C HN 0.554 nan 8.230 nan 0.000 0.617 243 M N 3.035 122.668 119.600 0.056 0.000 2.250 243 M HA 0.316 4.488 4.480 -0.514 0.000 0.325 243 M C 1.620 177.950 176.300 0.050 0.000 1.084 243 M CA 1.117 56.440 55.300 0.037 0.000 1.161 243 M CB -0.154 32.455 32.600 0.015 0.000 1.481 243 M HN 1.269 nan 8.290 nan 0.000 0.449 244 G N 0.433 109.256 108.800 0.038 0.000 2.175 244 G HA2 -0.171 3.480 3.960 -0.514 0.000 0.265 244 G HA3 -0.171 3.480 3.960 -0.514 0.000 0.265 244 G C 0.465 175.412 174.900 0.078 0.000 0.979 244 G CA 0.748 45.876 45.100 0.047 0.000 0.663 244 G HN 1.454 nan 8.290 nan 0.000 0.533 245 G N -1.472 107.387 108.800 0.098 0.000 3.359 245 G HA2 0.543 4.194 3.960 -0.514 0.000 0.187 245 G HA3 0.543 4.194 3.960 -0.514 0.000 0.187 245 G C 1.248 176.244 174.900 0.160 0.000 1.294 245 G CA 0.380 45.565 45.100 0.142 0.000 0.769 245 G HN 0.207 nan 8.290 nan 0.000 0.733 246 M N 0.130 119.855 119.600 0.207 0.000 2.149 246 M HA -0.015 4.156 4.480 -0.514 0.000 0.261 246 M C 1.179 177.540 176.300 0.101 0.000 1.064 246 M CA 1.308 56.759 55.300 0.252 0.000 1.102 246 M CB -0.291 32.453 32.600 0.240 0.000 1.369 246 M HN 0.492 nan 8.290 nan 0.000 0.408 247 N N 1.357 120.103 118.700 0.078 0.000 2.714 247 N HA -0.236 4.195 4.740 -0.514 0.000 0.252 247 N C -0.301 175.220 175.510 0.019 0.000 1.014 247 N CA 1.226 54.296 53.050 0.034 0.000 0.735 247 N CB -0.571 37.917 38.487 0.002 0.000 0.924 247 N HN 0.556 nan 8.380 nan 0.000 0.540 248 R N -3.588 116.937 120.500 0.041 0.000 3.653 248 R HA -0.172 3.860 4.340 -0.514 0.000 0.485 248 R C -0.556 175.761 176.300 0.027 0.000 0.840 248 R CA 1.182 57.300 56.100 0.031 0.000 1.409 248 R CB -2.179 28.131 30.300 0.017 0.000 2.089 248 R HN 0.351 nan 8.270 nan 0.000 0.482 249 S N 2.425 118.140 115.700 0.025 0.000 2.516 249 S HA 0.219 4.381 4.470 -0.514 0.000 0.282 249 S C -2.016 172.656 174.600 0.120 0.000 1.286 249 S CA -0.741 57.478 58.200 0.032 0.000 1.066 249 S CB 0.942 64.087 63.200 -0.093 0.000 0.884 249 S HN 0.003 nan 8.310 nan 0.000 0.491 250 P HA 0.253 nan 4.420 nan 0.000 0.269 250 P C -0.424 176.937 177.300 0.102 0.000 1.209 250 P CA -0.274 62.856 63.100 0.050 0.000 0.776 250 P CB 0.291 31.997 31.700 0.010 0.000 0.876 251 I N -1.089 119.484 120.570 0.004 0.000 2.892 251 I HA 0.592 4.453 4.170 -0.514 0.000 0.306 251 I C -1.116 174.930 176.117 -0.118 0.000 1.078 251 I CA -1.308 59.951 61.300 -0.067 0.000 1.032 251 I CB 1.867 39.779 38.000 -0.146 0.000 1.229 251 I HN 0.023 nan 8.210 nan 0.000 0.435 252 L N 2.654 123.789 121.223 -0.146 0.000 2.334 252 L HA 0.564 4.596 4.340 -0.514 0.000 0.276 252 L C -0.293 176.405 176.870 -0.287 0.000 1.014 252 L CA -0.650 54.069 54.840 -0.203 0.000 0.815 252 L CB 1.944 43.919 42.059 -0.141 0.000 1.268 252 L HN 0.642 nan 8.230 nan 0.000 0.428 253 T N 3.511 117.753 114.554 -0.521 0.000 2.767 253 T HA 0.558 4.600 4.350 -0.514 0.000 0.288 253 T C -0.014 174.372 174.700 -0.523 0.000 0.963 253 T CA -0.182 61.577 62.100 -0.569 0.000 1.019 253 T CB 0.830 69.192 68.868 -0.844 0.000 0.923 253 T HN 0.264 nan 8.240 nan 0.000 0.468 254 I N 4.274 124.689 120.570 -0.258 0.000 2.336 254 I HA 0.380 4.241 4.170 -0.514 0.000 0.292 254 I C -0.356 175.744 176.117 -0.029 0.000 0.991 254 I CA -0.858 60.378 61.300 -0.107 0.000 1.227 254 I CB 1.162 39.134 38.000 -0.047 0.000 1.366 254 I HN 0.324 nan 8.210 nan 0.000 0.466 255 I N 5.515 126.144 120.570 0.099 0.000 2.362 255 I HA 0.311 4.172 4.170 -0.514 0.000 0.289 255 I C 0.223 176.512 176.117 0.287 0.000 0.994 255 I CA -0.363 61.067 61.300 0.215 0.000 1.158 255 I CB 1.447 39.676 38.000 0.382 0.000 1.315 255 I HN 0.558 nan 8.210 nan 0.000 0.451 256 T N 4.286 118.941 114.554 0.169 0.000 2.824 256 T HA 0.614 4.656 4.350 -0.514 0.000 0.282 256 T C -0.564 174.105 174.700 -0.052 0.000 0.993 256 T CA -0.744 61.423 62.100 0.113 0.000 0.967 256 T CB 2.027 70.942 68.868 0.078 0.000 0.960 256 T HN 0.227 nan 8.240 nan 0.000 0.441 257 L N 2.642 123.711 121.223 -0.256 0.000 2.305 257 L HA 0.563 4.595 4.340 -0.514 0.000 0.281 257 L C -0.061 176.704 176.870 -0.176 0.000 1.085 257 L CA 0.327 54.933 54.840 -0.389 0.000 0.813 257 L CB 0.524 42.128 42.059 -0.759 0.000 1.157 257 L HN 0.825 nan 8.230 nan 0.000 0.436 258 E N 1.569 121.685 120.200 -0.139 0.000 2.393 258 E HA 0.327 4.368 4.350 -0.514 0.000 0.273 258 E C -1.375 175.177 176.600 -0.080 0.000 0.918 258 E CA -0.907 55.452 56.400 -0.069 0.000 0.773 258 E CB 1.678 31.356 29.700 -0.037 0.000 1.275 258 E HN 0.660 nan 8.360 nan 0.000 0.451 259 D N -0.203 120.170 120.400 -0.046 0.000 2.447 259 D HA -0.015 4.317 4.640 -0.514 0.000 0.265 259 D C 0.970 177.250 176.300 -0.033 0.000 1.250 259 D CA -0.274 53.700 54.000 -0.044 0.000 1.046 259 D CB 0.448 41.236 40.800 -0.020 0.000 1.095 259 D HN 0.341 nan 8.370 nan 0.000 0.555 260 S N -1.157 114.526 115.700 -0.029 0.000 2.474 260 S HA -0.118 4.044 4.470 -0.514 0.000 0.235 260 S C 1.470 176.061 174.600 -0.016 0.000 0.997 260 S CA 0.719 58.906 58.200 -0.023 0.000 0.949 260 S CB -0.521 62.667 63.200 -0.020 0.000 0.766 260 S HN 0.378 nan 8.310 nan 0.000 0.517 261 S N 0.344 116.037 115.700 -0.012 0.000 2.556 261 S HA 0.493 4.654 4.470 -0.514 0.000 0.216 261 S C 1.392 175.988 174.600 -0.007 0.000 0.970 261 S CA 0.252 58.447 58.200 -0.008 0.000 0.912 261 S CB 0.286 63.483 63.200 -0.004 0.000 0.790 261 S HN 1.020 nan 8.310 nan 0.000 0.504 262 G N 2.135 110.930 108.800 -0.008 0.000 2.176 262 G HA2 -0.204 3.447 3.960 -0.514 0.000 0.232 262 G HA3 -0.204 3.447 3.960 -0.514 0.000 0.232 262 G C -0.209 174.692 174.900 0.001 0.000 0.986 262 G CA -0.592 44.505 45.100 -0.006 0.000 0.643 262 G HN 0.432 nan 8.290 nan 0.000 0.522 263 N N 0.255 118.958 118.700 0.005 0.000 2.518 263 N HA 0.346 4.778 4.740 -0.514 0.000 0.266 263 N C 0.286 175.815 175.510 0.033 0.000 1.196 263 N CA -0.248 52.812 53.050 0.017 0.000 0.947 263 N CB 1.572 40.072 38.487 0.021 0.000 1.098 263 N HN 0.351 nan 8.380 nan 0.000 0.450 264 L N 2.480 123.735 121.223 0.054 0.000 2.410 264 L HA 0.096 4.127 4.340 -0.514 0.000 0.273 264 L C 0.681 177.657 176.870 0.177 0.000 1.152 264 L CA 0.489 55.391 54.840 0.104 0.000 0.855 264 L CB 0.259 42.380 42.059 0.103 0.000 1.129 264 L HN 0.553 nan 8.230 nan 0.000 0.463 265 L N 4.355 125.665 121.223 0.145 0.000 2.609 265 L HA 0.520 4.552 4.340 -0.514 0.000 0.230 265 L C 0.834 177.757 176.870 0.089 0.000 1.064 265 L CA 0.299 55.224 54.840 0.141 0.000 0.873 265 L CB 0.270 42.340 42.059 0.019 0.000 1.139 265 L HN 0.798 nan 8.230 nan 0.000 0.490 266 G N -0.032 108.832 108.800 0.106 0.000 2.601 266 G HA2 0.557 4.209 3.960 -0.514 0.000 0.291 266 G HA3 0.557 4.209 3.960 -0.514 0.000 0.291 266 G C -1.928 173.213 174.900 0.401 0.000 1.456 266 G CA -0.481 44.732 45.100 0.188 0.000 0.804 266 G HN -0.112 nan 8.290 nan 0.000 0.499 267 R N 0.147 120.974 120.500 0.545 0.000 2.626 267 R HA 0.568 4.600 4.340 -0.514 0.000 0.274 267 R C -1.408 175.087 176.300 0.324 0.000 1.031 267 R CA -0.679 55.693 56.100 0.453 0.000 0.898 267 R CB 1.801 32.292 30.300 0.318 0.000 1.222 267 R HN 0.682 nan 8.270 nan 0.000 0.455 268 N N -0.298 118.559 118.700 0.261 0.000 2.732 268 N HA 0.508 4.940 4.740 -0.514 0.000 0.259 268 N C -1.964 173.645 175.510 0.163 0.000 1.402 268 N CA -0.584 52.537 53.050 0.119 0.000 0.829 268 N CB 2.363 40.792 38.487 -0.098 0.000 1.495 268 N HN 0.640 nan 8.380 nan 0.000 0.511 269 S N -0.291 115.520 115.700 0.185 0.000 2.565 269 S HA 0.819 4.981 4.470 -0.514 0.000 0.269 269 S C -1.784 172.983 174.600 0.279 0.000 1.153 269 S CA -0.956 57.315 58.200 0.117 0.000 0.835 269 S CB 1.007 64.223 63.200 0.027 0.000 1.122 269 S HN 0.547 nan 8.310 nan 0.000 0.462 270 F N -1.357 118.655 119.950 0.103 0.000 2.641 270 F HA 0.742 4.964 4.527 -0.508 0.000 0.308 270 F C -0.613 175.189 175.800 0.003 0.000 1.105 270 F CA -1.070 56.979 58.000 0.082 0.000 0.964 270 F CB 0.693 39.766 39.000 0.121 0.000 1.294 270 F HN 0.649 nan 8.300 nan 0.000 0.442 271 E N 1.172 121.431 120.200 0.098 0.000 2.392 271 E HA 0.579 4.621 4.350 -0.514 0.000 0.259 271 E C -1.125 175.443 176.600 -0.053 0.000 1.108 271 E CA -0.655 55.715 56.400 -0.051 0.000 0.916 271 E CB 1.826 31.472 29.700 -0.091 0.000 0.989 271 E HN 0.490 nan 8.360 nan 0.000 0.432 272 V N 1.952 121.754 119.914 -0.186 0.000 2.760 272 V HA 0.398 4.210 4.120 -0.514 0.000 0.309 272 V C -0.567 175.326 176.094 -0.335 0.000 1.077 272 V CA -0.830 61.301 62.300 -0.282 0.000 0.910 272 V CB 2.022 33.612 31.823 -0.389 0.000 1.008 272 V HN 0.571 nan 8.190 nan 0.000 0.424 273 R N 2.844 123.089 120.500 -0.425 0.000 2.476 273 R HA 0.733 4.764 4.340 -0.514 0.000 0.305 273 R C -1.806 174.398 176.300 -0.160 0.000 0.965 273 R CA -0.397 55.541 56.100 -0.270 0.000 0.867 273 R CB 1.972 32.104 30.300 -0.280 0.000 1.176 273 R HN 0.554 nan 8.270 nan 0.000 0.447 274 V N 5.270 125.129 119.914 -0.092 0.000 2.383 274 V HA 0.403 4.214 4.120 -0.514 0.000 0.275 274 V C 0.217 176.332 176.094 0.035 0.000 1.036 274 V CA -0.479 61.803 62.300 -0.029 0.000 0.889 274 V CB 0.484 32.305 31.823 -0.003 0.000 0.985 274 V HN 0.980 nan 8.190 nan 0.000 0.459 275 C N 2.519 121.858 119.300 0.065 0.000 3.318 275 C HA 0.869 5.021 4.460 -0.514 0.000 0.322 275 C C 1.402 176.439 174.990 0.079 0.000 1.398 275 C CA -0.183 58.885 59.018 0.082 0.000 1.339 275 C CB 1.308 29.114 27.740 0.111 0.000 1.668 275 C HN 0.889 nan 8.230 nan 0.000 0.462 276 A N -0.509 122.353 122.820 0.070 0.000 1.898 276 A HA 0.107 4.119 4.320 -0.514 0.000 0.216 276 A C 1.003 178.619 177.584 0.054 0.000 1.181 276 A CA 1.864 53.937 52.037 0.061 0.000 0.620 276 A CB -0.696 18.335 19.000 0.052 0.000 0.819 276 A HN 1.153 nan 8.150 nan 0.000 0.442 277 C N -0.621 118.709 119.300 0.050 0.000 3.003 277 C HA 0.409 4.560 4.460 -0.514 0.000 0.241 277 C C -1.636 173.370 174.990 0.026 0.000 1.224 277 C CA -0.884 58.154 59.018 0.033 0.000 1.560 277 C CB 0.433 28.184 27.740 0.019 0.000 1.768 277 C HN 0.357 nan 8.230 nan 0.000 0.440 278 P HA -0.169 nan 4.420 nan 0.000 0.216 278 P C 1.771 179.017 177.300 -0.090 0.000 1.157 278 P CA 2.185 65.323 63.100 0.063 0.000 0.880 278 P CB 0.181 31.931 31.700 0.083 0.000 0.791 279 G N -0.212 108.549 108.800 -0.065 0.000 2.446 279 G HA2 -0.299 3.353 3.960 -0.514 0.000 0.217 279 G HA3 -0.299 3.353 3.960 -0.514 0.000 0.217 279 G C 1.732 176.551 174.900 -0.136 0.000 1.168 279 G CA 0.882 45.930 45.100 -0.087 0.000 0.771 279 G HN 0.254 nan 8.290 nan 0.000 0.551 280 R N 0.348 120.792 120.500 -0.093 0.000 2.092 280 R HA -0.062 3.969 4.340 -0.514 0.000 0.231 280 R C 1.859 178.072 176.300 -0.145 0.000 1.119 280 R CA 1.677 57.723 56.100 -0.091 0.000 0.970 280 R CB -0.330 29.944 30.300 -0.043 0.000 0.864 280 R HN 0.176 nan 8.270 nan 0.000 0.440 281 D N 0.226 120.526 120.400 -0.165 0.000 2.144 281 D HA -0.142 4.189 4.640 -0.514 0.000 0.200 281 D C 1.908 177.897 176.300 -0.518 0.000 0.978 281 D CA 0.858 54.751 54.000 -0.179 0.000 0.833 281 D CB -0.223 40.596 40.800 0.031 0.000 0.961 281 D HN 0.260 nan 8.370 nan 0.000 0.470 282 R N 0.648 120.540 120.500 -1.013 0.000 2.080 282 R HA -0.195 3.837 4.340 -0.514 0.000 0.236 282 R C 2.520 178.512 176.300 -0.513 0.000 1.137 282 R CA 2.141 57.464 56.100 -1.296 0.000 0.943 282 R CB -0.098 29.578 30.300 -1.040 0.000 0.846 282 R HN 0.113 nan 8.270 nan 0.000 0.431 283 R N 0.145 120.453 120.500 -0.320 0.000 2.096 283 R HA -0.135 3.897 4.340 -0.514 0.000 0.240 283 R C 2.305 178.526 176.300 -0.131 0.000 1.139 283 R CA 2.348 58.343 56.100 -0.174 0.000 0.952 283 R CB -2.054 28.174 30.300 -0.121 0.000 0.854 283 R HN 0.524 nan 8.270 nan 0.000 0.436 284 T N 0.675 115.153 114.554 -0.127 0.000 2.746 284 T HA -0.130 3.912 4.350 -0.514 0.000 0.267 284 T C 1.772 176.445 174.700 -0.046 0.000 1.039 284 T CA 1.530 63.589 62.100 -0.068 0.000 1.142 284 T CB -0.162 68.679 68.868 -0.045 0.000 0.866 284 T HN 0.718 nan 8.240 nan 0.000 0.444 285 E N 0.802 120.972 120.200 -0.050 0.000 2.152 285 E HA -0.072 3.970 4.350 -0.514 0.000 0.192 285 E C 2.219 178.817 176.600 -0.002 0.000 0.983 285 E CA 0.700 57.111 56.400 0.018 0.000 0.818 285 E CB -0.036 29.750 29.700 0.143 0.000 0.758 285 E HN 0.591 nan 8.360 nan 0.000 0.467 286 E N 0.272 120.443 120.200 -0.049 0.000 2.216 286 E HA -0.137 3.904 4.350 -0.514 0.000 0.192 286 E C 2.242 178.820 176.600 -0.037 0.000 0.988 286 E CA 1.034 57.407 56.400 -0.046 0.000 0.834 286 E CB 0.106 29.761 29.700 -0.076 0.000 0.772 286 E HN 0.356 nan 8.360 nan 0.000 0.479 287 E N 0.804 120.981 120.200 -0.039 0.000 2.107 287 E HA -0.165 3.876 4.350 -0.514 0.000 0.191 287 E C 1.700 178.289 176.600 -0.018 0.000 0.982 287 E CA 1.270 57.653 56.400 -0.029 0.000 0.809 287 E CB -1.615 28.067 29.700 -0.031 0.000 0.756 287 E HN 0.470 nan 8.360 nan 0.000 0.459 288 N N 0.241 118.933 118.700 -0.013 0.000 2.585 288 N HA 0.110 4.542 4.740 -0.514 0.000 0.188 288 N C 2.013 177.520 175.510 -0.004 0.000 1.102 288 N CA 1.206 54.253 53.050 -0.005 0.000 0.920 288 N CB -0.475 38.014 38.487 0.003 0.000 0.963 288 N HN 0.462 nan 8.380 nan 0.000 0.447 289 L N -0.540 120.678 121.223 -0.008 0.000 2.102 289 L HA 0.121 4.152 4.340 -0.514 0.000 0.202 289 L C 2.354 179.219 176.870 -0.009 0.000 1.076 289 L CA 0.746 55.581 54.840 -0.008 0.000 0.761 289 L CB -0.387 41.665 42.059 -0.012 0.000 0.921 289 L HN 0.673 nan 8.230 nan 0.000 0.444 290 R N 0.000 120.493 120.500 -0.012 0.000 2.786 290 R HA 0.000 4.032 4.340 -0.514 0.000 0.208 290 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 290 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535