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 2qxa_1_C DATA FIRST_RESID 95 DATA SEQUENCE SSVPSQKTYQ GSYGFRLGFL HSGTAKSVTC TYSPALNKMF CQLAKTCPVQ DATA SEQUENCE LWVDSTPPPG TRFRAMAIYK QSQHMTEVVR RCPHHERCSD SDGLAPPQHL DATA SEQUENCE IRVEGNLRVE YLDDRNTFRH SVVVPYEPPE VGSDCTTIHY NYMCNSSCMG DATA SEQUENCE GMNRRPILTI ITLEDSSGNL LGRNSFEVRV CACPGRDRRT EEENL 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 95 S HA 0.000 nan 4.470 nan 0.000 0.327 95 S C 0.000 174.642 174.600 0.070 0.000 1.055 95 S CA 0.000 58.264 58.200 0.106 0.000 1.107 95 S CB 0.000 63.272 63.200 0.121 0.000 0.593 96 S N 2.995 118.730 115.700 0.058 0.000 2.573 96 S HA 0.448 4.918 4.470 0.000 0.000 0.277 96 S C 0.282 174.903 174.600 0.036 0.000 1.346 96 S CA -0.511 57.714 58.200 0.041 0.000 1.034 96 S CB 0.463 63.683 63.200 0.033 0.000 0.879 96 S HN 0.939 nan 8.310 nan 0.000 0.528 97 V N 4.213 124.147 119.914 0.033 0.000 2.488 97 V HA 0.303 4.423 4.120 0.000 0.000 0.277 97 V C -1.575 174.534 176.094 0.025 0.000 1.046 97 V CA -1.485 60.833 62.300 0.030 0.000 0.986 97 V CB -0.113 31.730 31.823 0.033 0.000 0.989 97 V HN 0.845 nan 8.190 nan 0.000 0.475 98 P HA 0.100 nan 4.420 nan 0.000 0.269 98 P C 0.058 177.377 177.300 0.032 0.000 1.209 98 P CA -0.028 63.085 63.100 0.022 0.000 0.776 98 P CB 0.626 32.334 31.700 0.012 0.000 0.876 99 S N 0.937 116.666 115.700 0.047 0.000 2.563 99 S HA -0.021 4.449 4.470 0.000 0.000 0.284 99 S C 0.725 175.361 174.600 0.059 0.000 1.331 99 S CA 0.108 58.346 58.200 0.064 0.000 1.047 99 S CB -0.094 63.165 63.200 0.099 0.000 0.859 99 S HN 0.409 nan 8.310 nan 0.000 0.514 100 Q N 1.536 121.363 119.800 0.045 0.000 2.127 100 Q HA 0.221 4.562 4.340 0.000 0.000 0.222 100 Q C -0.356 175.644 176.000 0.001 0.000 0.794 100 Q CA -0.248 55.571 55.803 0.026 0.000 1.010 100 Q CB 0.536 29.279 28.738 0.008 0.000 1.170 100 Q HN 0.528 nan 8.270 nan 0.000 0.479 101 K N 1.945 122.338 120.400 -0.012 0.000 2.401 101 K HA 0.143 4.463 4.320 0.000 0.000 0.278 101 K C -0.301 176.135 176.600 -0.274 0.000 1.018 101 K CA 0.323 56.514 56.287 -0.159 0.000 0.981 101 K CB 0.802 33.184 32.500 -0.196 0.000 0.933 101 K HN -0.060 nan 8.250 nan 0.000 0.477 102 T N 3.342 117.701 114.554 -0.324 0.000 2.884 102 T HA 0.200 4.550 4.350 0.000 0.000 0.298 102 T C -0.801 173.625 174.700 -0.458 0.000 0.998 102 T CA 0.297 62.257 62.100 -0.233 0.000 1.124 102 T CB 0.069 68.865 68.868 -0.119 0.000 0.931 102 T HN 0.332 nan 8.240 nan 0.000 0.531 103 Y N 1.315 121.682 120.300 0.112 0.000 2.323 103 Y HA 0.189 4.739 4.550 0.000 0.000 0.322 103 Y C 1.163 177.164 175.900 0.169 0.000 1.133 103 Y CA -0.858 57.312 58.100 0.118 0.000 1.093 103 Y CB 1.651 40.179 38.460 0.113 0.000 1.203 103 Y HN 0.583 nan 8.280 nan 0.000 0.427 104 Q N 2.515 122.492 119.800 0.295 0.000 2.172 104 Q HA 0.134 4.474 4.340 0.000 0.000 0.200 104 Q C 1.334 177.512 176.000 0.297 0.000 0.964 104 Q CA 0.900 56.865 55.803 0.269 0.000 0.855 104 Q CB 0.189 29.031 28.738 0.173 0.000 0.918 104 Q HN 1.022 nan 8.270 nan 0.000 0.444 105 G N 0.452 109.392 108.800 0.233 0.000 2.692 105 G HA2 -0.383 3.577 3.960 0.000 0.000 0.248 105 G HA3 -0.383 3.577 3.960 0.000 0.000 0.248 105 G C 0.444 175.383 174.900 0.065 0.000 1.340 105 G CA 0.103 45.287 45.100 0.139 0.000 0.896 105 G HN 0.268 nan 8.290 nan 0.000 0.570 106 S N -1.574 114.100 115.700 -0.043 0.000 2.400 106 S HA -0.103 4.367 4.470 0.000 0.000 0.232 106 S C 1.839 176.226 174.600 -0.356 0.000 1.025 106 S CA 2.517 60.565 58.200 -0.253 0.000 0.993 106 S CB -0.312 62.615 63.200 -0.456 0.000 0.808 106 S HN 0.587 nan 8.310 nan 0.000 0.478 107 Y N 0.918 121.247 120.300 0.048 0.000 2.493 107 Y HA 0.373 4.923 4.550 0.000 0.000 0.275 107 Y C 1.595 177.574 175.900 0.131 0.000 1.183 107 Y CA -0.198 57.937 58.100 0.057 0.000 1.258 107 Y CB -0.263 38.195 38.460 -0.002 0.000 1.108 107 Y HN 0.287 nan 8.280 nan 0.000 0.521 108 G N 1.282 110.219 108.800 0.228 0.000 2.371 108 G HA2 -0.357 3.603 3.960 0.000 0.000 0.299 108 G HA3 -0.357 3.603 3.960 0.000 0.000 0.299 108 G C -0.177 174.912 174.900 0.315 0.000 1.014 108 G CA -0.125 45.107 45.100 0.219 0.000 1.097 108 G HN 0.338 nan 8.290 nan 0.000 0.512 109 F N 1.774 121.843 119.950 0.198 0.000 2.506 109 F HA 0.629 5.156 4.527 0.000 0.000 0.371 109 F C 0.761 176.675 175.800 0.190 0.000 1.078 109 F CA -0.898 57.233 58.000 0.219 0.000 1.195 109 F CB 0.408 39.549 39.000 0.236 0.000 1.099 109 F HN 0.348 nan 8.300 nan 0.000 0.548 110 R N 5.905 126.297 120.500 -0.180 0.000 2.808 110 R HA 0.637 4.977 4.340 0.000 0.000 0.272 110 R C -1.487 174.630 176.300 -0.305 0.000 0.995 110 R CA -1.227 54.698 56.100 -0.292 0.000 0.917 110 R CB 2.136 32.389 30.300 -0.079 0.000 1.217 110 R HN 0.587 nan 8.270 nan 0.000 0.471 111 L N 0.391 121.443 121.223 -0.286 0.000 2.331 111 L HA 0.742 5.083 4.340 0.000 0.000 0.275 111 L C 0.342 177.034 176.870 -0.297 0.000 1.022 111 L CA -0.744 53.922 54.840 -0.291 0.000 0.812 111 L CB 2.076 43.955 42.059 -0.299 0.000 1.257 111 L HN 0.796 nan 8.230 nan 0.000 0.435 112 G N 1.193 109.729 108.800 -0.440 0.000 2.612 112 G HA2 0.759 4.719 3.960 0.000 0.000 0.298 112 G HA3 0.759 4.719 3.960 0.000 0.000 0.298 112 G C -1.679 172.712 174.900 -0.849 0.000 1.336 112 G CA -0.307 44.572 45.100 -0.369 0.000 0.953 112 G HN 0.261 nan 8.290 nan 0.000 0.482 113 F N -0.275 119.484 119.950 -0.318 0.000 2.576 113 F HA 0.519 5.046 4.527 0.000 0.000 0.313 113 F C 0.366 175.978 175.800 -0.314 0.000 1.078 113 F CA -0.928 56.864 58.000 -0.347 0.000 0.921 113 F CB 1.942 40.580 39.000 -0.602 0.000 1.232 113 F HN 0.198 nan 8.300 nan 0.000 0.459 114 L N 2.913 124.110 121.223 -0.043 0.000 2.461 114 L HA 0.127 4.467 4.340 0.000 0.000 0.272 114 L C 0.228 177.027 176.870 -0.117 0.000 1.197 114 L CA -0.286 54.475 54.840 -0.131 0.000 0.836 114 L CB 0.214 42.272 42.059 -0.002 0.000 1.105 114 L HN 0.532 nan 8.230 nan 0.000 0.477 115 H N 2.183 121.332 119.070 0.131 0.000 2.745 115 H HA 0.127 4.683 4.556 0.000 0.000 0.235 115 H C 0.729 176.109 175.328 0.088 0.000 1.815 115 H CA -0.217 55.900 56.048 0.116 0.000 1.321 115 H CB 0.299 30.114 29.762 0.089 0.000 1.716 115 H HN 0.586 nan 8.280 nan 0.000 0.546 116 S N 0.780 116.572 115.700 0.154 0.000 2.461 116 S HA 0.128 4.599 4.470 0.000 0.000 0.228 116 S C 1.418 176.069 174.600 0.084 0.000 1.005 116 S CA 0.412 58.676 58.200 0.107 0.000 0.942 116 S CB 0.292 63.548 63.200 0.094 0.000 0.776 116 S HN 0.977 nan 8.310 nan 0.000 0.514 117 G N 1.227 110.078 108.800 0.085 0.000 2.760 117 G HA2 -0.206 3.754 3.960 0.000 0.000 0.246 117 G HA3 -0.206 3.754 3.960 0.000 0.000 0.246 117 G C 0.137 175.048 174.900 0.019 0.000 1.359 117 G CA -0.144 44.983 45.100 0.044 0.000 0.861 117 G HN 0.638 nan 8.290 nan 0.000 0.541 118 T N -2.007 112.542 114.554 -0.008 0.000 3.293 118 T HA 0.739 5.089 4.350 0.000 0.000 0.276 118 T C 0.949 175.636 174.700 -0.022 0.000 1.003 118 T CA 1.262 63.343 62.100 -0.032 0.000 0.916 118 T CB 0.385 69.209 68.868 -0.073 0.000 1.134 118 T HN 2.173 nan 8.240 nan 0.000 0.530 119 A N 1.711 124.529 122.820 -0.004 0.000 2.448 119 A HA 0.355 4.675 4.320 0.000 0.000 0.239 119 A C 1.688 179.272 177.584 -0.001 0.000 1.080 119 A CA -0.244 51.792 52.037 -0.001 0.000 0.779 119 A CB 0.261 19.266 19.000 0.007 0.000 1.026 119 A HN 0.484 nan 8.150 nan 0.000 0.499 120 K N 0.392 120.791 120.400 -0.001 0.000 2.152 120 K HA -0.165 4.155 4.320 0.000 0.000 0.206 120 K C 1.945 178.552 176.600 0.010 0.000 1.048 120 K CA 1.993 58.282 56.287 0.002 0.000 0.933 120 K CB -0.177 32.324 32.500 0.002 0.000 0.721 120 K HN 0.849 nan 8.250 nan 0.000 0.447 121 S N 0.584 116.292 115.700 0.012 0.000 2.453 121 S HA -0.047 4.423 4.470 0.000 0.000 0.231 121 S C 1.004 175.618 174.600 0.023 0.000 1.005 121 S CA 0.269 58.480 58.200 0.017 0.000 0.949 121 S CB -0.840 62.369 63.200 0.015 0.000 0.774 121 S HN 0.206 nan 8.310 nan 0.000 0.510 122 V N 2.163 122.092 119.914 0.025 0.000 2.585 122 V HA 0.408 4.528 4.120 0.000 0.000 0.296 122 V C 1.159 177.280 176.094 0.045 0.000 1.035 122 V CA 0.336 62.657 62.300 0.036 0.000 1.084 122 V CB 0.298 32.145 31.823 0.040 0.000 0.953 122 V HN 0.491 nan 8.190 nan 0.000 0.483 123 T N 0.409 114.995 114.554 0.052 0.000 3.040 123 T HA 0.227 4.577 4.350 0.000 0.000 0.250 123 T C 0.439 175.193 174.700 0.089 0.000 1.058 123 T CA 0.463 62.601 62.100 0.064 0.000 0.988 123 T CB -0.219 68.682 68.868 0.054 0.000 0.993 123 T HN 1.081 nan 8.240 nan 0.000 0.519 124 C N 1.660 121.018 119.300 0.098 0.000 2.817 124 C HA 0.712 5.173 4.460 0.000 0.000 0.385 124 C C -0.794 174.278 174.990 0.136 0.000 1.050 124 C CA -0.239 58.857 59.018 0.130 0.000 1.245 124 C CB 0.485 28.312 27.740 0.145 0.000 1.706 124 C HN 0.471 nan 8.230 nan 0.000 0.488 125 T N 4.577 119.228 114.554 0.161 0.000 2.916 125 T HA 0.592 4.942 4.350 0.000 0.000 0.298 125 T C -1.635 173.194 174.700 0.215 0.000 1.031 125 T CA -0.187 62.008 62.100 0.158 0.000 0.993 125 T CB 1.188 70.108 68.868 0.087 0.000 1.045 125 T HN 0.744 nan 8.240 nan 0.000 0.454 126 Y N 3.477 123.794 120.300 0.027 0.000 2.360 126 Y HA 0.639 5.190 4.550 0.000 0.000 0.337 126 Y C -0.012 175.874 175.900 -0.023 0.000 1.039 126 Y CA -0.684 57.362 58.100 -0.089 0.000 1.109 126 Y CB 1.668 39.925 38.460 -0.338 0.000 1.201 126 Y HN 0.557 nan 8.280 nan 0.000 0.458 127 S N 8.058 123.345 115.700 -0.689 0.000 2.461 127 S HA 0.374 4.845 4.470 0.000 0.000 0.322 127 S C -2.122 171.952 174.600 -0.876 0.000 1.063 127 S CA -1.703 56.178 58.200 -0.533 0.000 1.120 127 S CB 0.936 64.035 63.200 -0.169 0.000 0.968 127 S HN 0.648 nan 8.310 nan 0.000 0.467 128 P HA -0.039 nan 4.420 nan 0.000 0.216 128 P C 1.442 178.646 177.300 -0.160 0.000 1.153 128 P CA 1.294 64.250 63.100 -0.240 0.000 0.848 128 P CB 0.065 31.775 31.700 0.017 0.000 0.787 129 A N -0.771 121.967 122.820 -0.136 0.000 1.940 129 A HA -0.145 4.175 4.320 0.000 0.000 0.219 129 A C 2.005 179.543 177.584 -0.077 0.000 1.176 129 A CA 1.584 53.573 52.037 -0.080 0.000 0.631 129 A CB -1.501 17.460 19.000 -0.066 0.000 0.814 129 A HN 0.177 nan 8.150 nan 0.000 0.446 130 L N -1.742 119.412 121.223 -0.116 0.000 2.616 130 L HA 0.145 4.485 4.340 0.000 0.000 0.229 130 L C 0.738 177.548 176.870 -0.101 0.000 1.110 130 L CA 0.286 55.082 54.840 -0.074 0.000 0.884 130 L CB -0.152 41.900 42.059 -0.012 0.000 1.115 130 L HN 0.496 nan 8.230 nan 0.000 0.481 131 N N 1.918 120.502 118.700 -0.193 0.000 2.725 131 N HA -0.264 4.476 4.740 0.000 0.000 0.251 131 N C -0.216 175.265 175.510 -0.048 0.000 1.031 131 N CA 0.825 53.828 53.050 -0.078 0.000 0.720 131 N CB -0.694 37.849 38.487 0.092 0.000 0.930 131 N HN 0.470 nan 8.380 nan 0.000 0.543 132 K N 0.565 120.795 120.400 -0.283 0.000 2.482 132 K HA 0.370 4.690 4.320 0.000 0.000 0.251 132 K C -0.635 175.849 176.600 -0.194 0.000 0.936 132 K CA -0.825 55.355 56.287 -0.178 0.000 0.791 132 K CB 0.933 33.291 32.500 -0.237 0.000 1.213 132 K HN 0.288 nan 8.250 nan 0.000 0.428 133 M N 4.860 124.413 119.600 -0.079 0.000 2.209 133 M HA 0.401 4.881 4.480 0.000 0.000 0.355 133 M C -1.703 174.464 176.300 -0.221 0.000 1.171 133 M CA -0.402 54.892 55.300 -0.009 0.000 1.069 133 M CB 0.495 33.143 32.600 0.080 0.000 1.622 133 M HN 0.536 nan 8.290 nan 0.000 0.459 134 F N 5.103 125.038 119.950 -0.026 0.000 2.426 134 F HA 0.580 5.107 4.527 0.000 0.000 0.348 134 F C 0.012 175.803 175.800 -0.014 0.000 1.124 134 F CA -0.514 57.465 58.000 -0.034 0.000 1.008 134 F CB 1.401 40.380 39.000 -0.034 0.000 1.139 134 F HN 0.810 nan 8.300 nan 0.000 0.452 135 C N 1.159 120.514 119.300 0.091 0.000 3.241 135 C HA 0.653 5.113 4.460 0.000 0.000 0.312 135 C C -0.849 174.186 174.990 0.075 0.000 1.350 135 C CA -1.042 58.028 59.018 0.086 0.000 1.415 135 C CB 1.454 29.235 27.740 0.068 0.000 1.770 135 C HN 0.812 nan 8.230 nan 0.000 0.466 136 Q N 0.748 120.602 119.800 0.090 0.000 2.259 136 Q HA 0.442 4.782 4.340 0.000 0.000 0.246 136 Q C -0.379 175.677 176.000 0.093 0.000 0.920 136 Q CA -0.433 55.419 55.803 0.082 0.000 0.895 136 Q CB 1.584 30.366 28.738 0.074 0.000 1.220 136 Q HN 0.788 nan 8.270 nan 0.000 0.439 137 L N 2.007 123.277 121.223 0.078 0.000 2.499 137 L HA 0.026 4.367 4.340 0.000 0.000 0.273 137 L C 0.507 177.424 176.870 0.077 0.000 1.195 137 L CA 1.039 55.922 54.840 0.072 0.000 0.882 137 L CB 0.139 42.215 42.059 0.027 0.000 1.133 137 L HN 1.022 nan 8.230 nan 0.000 0.483 138 A N 2.576 125.452 122.820 0.093 0.000 3.396 138 A HA -0.184 4.136 4.320 0.000 0.000 0.267 138 A C 0.513 178.148 177.584 0.085 0.000 1.139 138 A CA 1.196 53.281 52.037 0.081 0.000 1.115 138 A CB -1.701 17.332 19.000 0.055 0.000 1.133 138 A HN 0.634 nan 8.150 nan 0.000 0.920 139 K N 0.781 121.242 120.400 0.102 0.000 2.090 139 K HA 0.510 4.830 4.320 0.000 0.000 0.249 139 K C 0.290 176.950 176.600 0.101 0.000 0.995 139 K CA -0.032 56.305 56.287 0.082 0.000 0.914 139 K CB 0.377 32.922 32.500 0.075 0.000 1.057 139 K HN 0.334 nan 8.250 nan 0.000 0.462 140 T N 1.189 115.767 114.554 0.041 0.000 2.867 140 T HA 0.058 4.408 4.350 0.000 0.000 0.297 140 T C -0.007 174.746 174.700 0.089 0.000 0.989 140 T CA 0.061 62.165 62.100 0.007 0.000 1.159 140 T CB -0.229 68.531 68.868 -0.180 0.000 0.928 140 T HN 0.409 nan 8.240 nan 0.000 0.538 141 C N 7.312 126.729 119.300 0.195 0.000 2.362 141 C HA 0.383 4.843 4.460 0.000 0.000 0.309 141 C C -2.354 172.816 174.990 0.299 0.000 1.110 141 C CA -1.792 57.394 59.018 0.281 0.000 1.485 141 C CB 0.085 28.097 27.740 0.453 0.000 1.949 141 C HN 0.634 nan 8.230 nan 0.000 0.419 142 P HA 0.313 nan 4.420 nan 0.000 0.276 142 P C -0.669 176.677 177.300 0.077 0.000 1.235 142 P CA 0.152 63.387 63.100 0.225 0.000 0.772 142 P CB 0.782 32.594 31.700 0.187 0.000 0.871 143 V N 4.740 124.633 119.914 -0.035 0.000 2.577 143 V HA 0.261 4.381 4.120 0.000 0.000 0.303 143 V C -0.059 175.845 176.094 -0.316 0.000 1.042 143 V CA -0.596 61.557 62.300 -0.245 0.000 0.872 143 V CB 1.677 33.488 31.823 -0.020 0.000 0.998 143 V HN 0.448 nan 8.190 nan 0.000 0.423 144 Q N 4.627 124.177 119.800 -0.416 0.000 2.243 144 Q HA 0.670 5.010 4.340 0.000 0.000 0.252 144 Q C -1.131 174.705 176.000 -0.273 0.000 0.909 144 Q CA -0.449 55.157 55.803 -0.328 0.000 0.922 144 Q CB 2.189 30.823 28.738 -0.174 0.000 1.215 144 Q HN 0.585 nan 8.270 nan 0.000 0.427 145 L N 2.588 123.623 121.223 -0.313 0.000 2.298 145 L HA 0.458 4.798 4.340 0.000 0.000 0.284 145 L C -1.135 175.709 176.870 -0.045 0.000 1.013 145 L CA -0.622 54.145 54.840 -0.122 0.000 0.824 145 L CB 0.534 42.380 42.059 -0.353 0.000 1.221 145 L HN 0.549 nan 8.230 nan 0.000 0.418 146 W N 3.776 125.113 121.300 0.061 0.000 2.520 146 W HA 0.627 5.287 4.660 0.000 0.000 0.323 146 W C -0.328 176.324 176.519 0.222 0.000 1.062 146 W CA -0.691 56.716 57.345 0.103 0.000 1.215 146 W CB 1.946 31.414 29.460 0.013 0.000 1.340 146 W HN 0.178 nan 8.180 nan 0.000 0.516 147 V N -0.548 119.624 119.914 0.430 0.000 2.789 147 V HA 0.461 4.581 4.120 0.000 0.000 0.311 147 V C -0.085 176.185 176.094 0.294 0.000 1.073 147 V CA -0.850 61.668 62.300 0.363 0.000 0.921 147 V CB 2.293 34.281 31.823 0.275 0.000 1.009 147 V HN 0.518 nan 8.190 nan 0.000 0.426 148 D N 1.971 122.523 120.400 0.253 0.000 2.277 148 D HA 0.092 4.732 4.640 0.000 0.000 0.208 148 D C 0.889 177.290 176.300 0.169 0.000 0.962 148 D CA 1.627 55.739 54.000 0.188 0.000 0.865 148 D CB 0.378 41.262 40.800 0.140 0.000 0.939 148 D HN 0.902 nan 8.370 nan 0.000 0.510 149 S N -1.428 114.397 115.700 0.209 0.000 2.546 149 S HA 0.409 4.879 4.470 0.000 0.000 0.274 149 S C -0.416 174.324 174.600 0.233 0.000 1.121 149 S CA -0.941 57.381 58.200 0.204 0.000 0.887 149 S CB 1.928 65.231 63.200 0.172 0.000 1.094 149 S HN -0.166 nan 8.310 nan 0.000 0.474 150 T N 4.903 119.542 114.554 0.143 0.000 2.817 150 T HA 0.328 4.678 4.350 0.000 0.000 0.295 150 T C -2.053 172.592 174.700 -0.093 0.000 0.958 150 T CA -0.309 61.813 62.100 0.036 0.000 1.157 150 T CB -0.166 68.741 68.868 0.065 0.000 0.898 150 T HN 0.548 nan 8.240 nan 0.000 0.536 151 P HA 0.345 nan 4.420 nan 0.000 0.277 151 P C -2.721 174.320 177.300 -0.432 0.000 1.240 151 P CA -1.947 60.618 63.100 -0.892 0.000 0.798 151 P CB -0.042 30.811 31.700 -1.412 0.000 0.979 152 P HA 0.111 nan 4.420 nan 0.000 0.269 152 P C -2.127 175.092 177.300 -0.135 0.000 1.217 152 P CA -0.783 62.232 63.100 -0.143 0.000 0.783 152 P CB -1.246 30.397 31.700 -0.095 0.000 0.898 153 P HA 0.009 nan 4.420 nan 0.000 0.267 153 P C 0.817 178.075 177.300 -0.071 0.000 1.200 153 P CA 0.823 63.897 63.100 -0.044 0.000 0.772 153 P CB 0.250 31.933 31.700 -0.028 0.000 0.855 154 G N 1.014 109.774 108.800 -0.067 0.000 2.194 154 G HA2 -0.196 3.764 3.960 0.000 0.000 0.236 154 G HA3 -0.196 3.764 3.960 0.000 0.000 0.236 154 G C 0.338 175.160 174.900 -0.129 0.000 0.987 154 G CA 0.119 45.169 45.100 -0.083 0.000 0.635 154 G HN 0.662 nan 8.290 nan 0.000 0.520 155 T N 1.176 115.619 114.554 -0.184 0.000 2.926 155 T HA 0.573 4.923 4.350 0.000 0.000 0.307 155 T C 0.560 175.078 174.700 -0.303 0.000 1.059 155 T CA 0.389 62.301 62.100 -0.312 0.000 1.122 155 T CB 1.018 69.572 68.868 -0.525 0.000 0.972 155 T HN 0.505 nan 8.240 nan 0.000 0.545 156 R N 0.465 120.734 120.500 -0.385 0.000 2.795 156 R HA 0.588 4.929 4.340 0.000 0.000 0.275 156 R C -1.375 174.660 176.300 -0.442 0.000 0.981 156 R CA -0.612 55.300 56.100 -0.313 0.000 0.917 156 R CB 1.691 31.900 30.300 -0.151 0.000 1.202 156 R HN 0.512 nan 8.270 nan 0.000 0.469 157 F N 0.948 120.875 119.950 -0.038 0.000 2.467 157 F HA 0.519 5.046 4.527 0.000 0.000 0.336 157 F C 0.322 176.140 175.800 0.029 0.000 1.123 157 F CA -0.693 57.297 58.000 -0.018 0.000 0.964 157 F CB 1.842 40.871 39.000 0.048 0.000 1.136 157 F HN 0.118 nan 8.300 nan 0.000 0.447 158 R N 2.382 123.020 120.500 0.230 0.000 2.637 158 R HA 0.878 5.218 4.340 0.000 0.000 0.291 158 R C -1.465 174.929 176.300 0.156 0.000 0.963 158 R CA -0.686 55.504 56.100 0.150 0.000 0.901 158 R CB 1.653 31.997 30.300 0.074 0.000 1.160 158 R HN 0.769 nan 8.270 nan 0.000 0.457 159 A N 4.934 127.816 122.820 0.102 0.000 2.342 159 A HA 0.651 4.971 4.320 0.000 0.000 0.323 159 A C -0.994 176.563 177.584 -0.046 0.000 1.125 159 A CA -0.778 51.254 52.037 -0.008 0.000 0.785 159 A CB 1.460 20.345 19.000 -0.192 0.000 1.221 159 A HN 0.818 nan 8.150 nan 0.000 0.463 160 M N 2.551 122.105 119.600 -0.077 0.000 2.371 160 M HA 0.664 5.144 4.480 0.000 0.000 0.287 160 M C -1.074 175.152 176.300 -0.124 0.000 1.149 160 M CA -0.448 54.803 55.300 -0.082 0.000 0.929 160 M CB 1.940 34.511 32.600 -0.048 0.000 1.683 160 M HN 0.937 nan 8.290 nan 0.000 0.470 161 A N 5.282 128.020 122.820 -0.138 0.000 2.303 161 A HA 0.902 5.223 4.320 0.000 0.000 0.317 161 A C -1.053 176.404 177.584 -0.212 0.000 1.149 161 A CA -0.596 51.338 52.037 -0.171 0.000 0.822 161 A CB 0.689 19.600 19.000 -0.148 0.000 1.131 161 A HN 0.867 nan 8.150 nan 0.000 0.493 162 I N 0.616 121.051 120.570 -0.226 0.000 2.722 162 I HA 0.213 4.383 4.170 0.000 0.000 0.295 162 I C -1.253 174.740 176.117 -0.206 0.000 1.161 162 I CA -0.533 60.642 61.300 -0.208 0.000 1.032 162 I CB 2.048 39.993 38.000 -0.091 0.000 1.244 162 I HN 0.705 nan 8.210 nan 0.000 0.421 163 Y N 4.068 124.362 120.300 -0.010 0.000 2.526 163 Y HA 0.004 4.554 4.550 0.000 0.000 0.330 163 Y C 1.490 177.396 175.900 0.011 0.000 1.156 163 Y CA 0.239 58.343 58.100 0.006 0.000 1.419 163 Y CB 0.838 39.330 38.460 0.053 0.000 1.250 163 Y HN 0.562 nan 8.280 nan 0.000 0.540 164 K N 2.154 122.657 120.400 0.172 0.000 2.057 164 K HA -0.130 4.190 4.320 0.000 0.000 0.206 164 K C -0.068 176.591 176.600 0.097 0.000 1.050 164 K CA 0.940 57.281 56.287 0.089 0.000 0.935 164 K CB 0.102 32.633 32.500 0.050 0.000 0.715 164 K HN 0.708 nan 8.250 nan 0.000 0.439 165 Q N 0.874 120.756 119.800 0.136 0.000 2.337 165 Q HA -0.022 4.318 4.340 0.000 0.000 0.270 165 Q C 0.802 176.839 176.000 0.061 0.000 1.002 165 Q CA -0.181 55.680 55.803 0.097 0.000 0.888 165 Q CB 1.594 30.417 28.738 0.142 0.000 1.222 165 Q HN 0.153 nan 8.270 nan 0.000 0.400 166 S N 2.374 118.081 115.700 0.011 0.000 2.374 166 S HA -0.220 4.250 4.470 0.000 0.000 0.227 166 S C 1.682 176.246 174.600 -0.059 0.000 1.037 166 S CA 1.991 60.184 58.200 -0.011 0.000 1.024 166 S CB 0.041 63.228 63.200 -0.020 0.000 0.861 166 S HN 0.777 nan 8.310 nan 0.000 0.456 167 Q N -1.027 118.678 119.800 -0.158 0.000 2.488 167 Q HA -0.071 4.269 4.340 0.000 0.000 0.211 167 Q C 0.594 176.350 176.000 -0.406 0.000 0.967 167 Q CA 1.126 56.755 55.803 -0.289 0.000 0.926 167 Q CB -0.416 28.090 28.738 -0.387 0.000 0.992 167 Q HN 0.712 nan 8.270 nan 0.000 0.506 168 H N -0.689 118.361 119.070 -0.034 0.000 2.893 168 H HA 0.287 4.843 4.556 0.000 0.000 0.270 168 H C 1.488 176.865 175.328 0.081 0.000 1.095 168 H CA -0.193 55.813 56.048 -0.071 0.000 1.186 168 H CB 0.347 29.937 29.762 -0.287 0.000 1.562 168 H HN 0.179 nan 8.280 nan 0.000 0.536 169 M N 1.143 120.844 119.600 0.170 0.000 2.192 169 M HA -0.161 4.319 4.480 0.000 0.000 0.259 169 M C 2.007 178.390 176.300 0.139 0.000 1.071 169 M CA 2.118 57.514 55.300 0.161 0.000 1.082 169 M CB -0.011 32.639 32.600 0.084 0.000 1.373 169 M HN 0.228 nan 8.290 nan 0.000 0.408 170 T N -3.086 111.534 114.554 0.109 0.000 3.100 170 T HA 0.047 4.398 4.350 0.000 0.000 0.253 170 T C 0.509 175.277 174.700 0.114 0.000 1.118 170 T CA -0.107 62.046 62.100 0.090 0.000 1.058 170 T CB -0.204 68.700 68.868 0.059 0.000 0.953 170 T HN 0.420 nan 8.240 nan 0.000 0.515 171 E N 1.737 122.044 120.200 0.179 0.000 2.229 171 E HA 0.349 4.699 4.350 0.000 0.000 0.283 171 E C -0.639 176.092 176.600 0.219 0.000 1.030 171 E CA -0.595 55.923 56.400 0.196 0.000 0.836 171 E CB 1.047 30.870 29.700 0.206 0.000 1.068 171 E HN 0.107 nan 8.360 nan 0.000 0.401 172 V N 4.886 124.860 119.914 0.099 0.000 2.599 172 V HA -0.041 4.079 4.120 0.000 0.000 0.300 172 V C 0.224 176.299 176.094 -0.031 0.000 1.034 172 V CA -0.136 62.155 62.300 -0.016 0.000 1.115 172 V CB 1.030 32.805 31.823 -0.079 0.000 0.934 172 V HN 0.465 nan 8.190 nan 0.000 0.485 173 V N 7.596 127.389 119.914 -0.202 0.000 2.455 173 V HA 0.478 4.598 4.120 0.000 0.000 0.273 173 V C 0.415 176.416 176.094 -0.155 0.000 1.045 173 V CA -0.185 61.945 62.300 -0.283 0.000 0.976 173 V CB 0.517 32.030 31.823 -0.517 0.000 0.993 173 V HN 1.076 nan 8.190 nan 0.000 0.475 174 R N 3.848 124.340 120.500 -0.014 0.000 2.795 174 R HA 0.701 5.041 4.340 0.000 0.000 0.268 174 R C -0.770 175.606 176.300 0.127 0.000 1.041 174 R CA -1.230 54.926 56.100 0.093 0.000 0.927 174 R CB 1.740 32.119 30.300 0.132 0.000 1.235 174 R HN 0.414 nan 8.270 nan 0.000 0.463 175 R N 0.218 120.814 120.500 0.159 0.000 2.641 175 R HA 0.208 4.548 4.340 0.000 0.000 0.269 175 R C 0.319 176.716 176.300 0.163 0.000 1.074 175 R CA -0.236 55.956 56.100 0.154 0.000 1.133 175 R CB 0.451 30.840 30.300 0.147 0.000 1.029 175 R HN 0.789 nan 8.270 nan 0.000 0.488 176 C N 0.986 120.405 119.300 0.199 0.000 2.595 176 C HA 0.269 4.729 4.460 0.000 0.000 0.384 176 C C -1.183 173.893 174.990 0.143 0.000 1.289 176 C CA -1.684 57.436 59.018 0.170 0.000 2.372 176 C CB 0.708 28.564 27.740 0.193 0.000 2.593 176 C HN 0.615 nan 8.230 nan 0.000 0.639 177 P HA -0.207 nan 4.420 nan 0.000 0.216 177 P C 1.463 178.791 177.300 0.046 0.000 1.154 177 P CA 2.384 65.526 63.100 0.069 0.000 0.865 177 P CB -0.314 31.422 31.700 0.060 0.000 0.789 178 H N -1.126 117.930 119.070 -0.023 0.000 2.319 178 H HA -0.173 4.383 4.556 0.000 0.000 0.299 178 H C 1.904 177.170 175.328 -0.104 0.000 1.092 178 H CA 2.049 58.039 56.048 -0.098 0.000 1.302 178 H CB -0.849 28.794 29.762 -0.197 0.000 1.373 178 H HN 0.253 nan 8.280 nan 0.000 0.497 179 H N -0.696 118.315 119.070 -0.099 0.000 2.428 179 H HA -0.026 4.530 4.556 0.000 0.000 0.296 179 H C 2.255 177.524 175.328 -0.097 0.000 1.062 179 H CA 0.968 56.944 56.048 -0.120 0.000 1.350 179 H CB 0.153 29.942 29.762 0.045 0.000 1.403 179 H HN 0.551 nan 8.280 nan 0.000 0.533 180 E N 1.219 121.457 120.200 0.063 0.000 2.160 180 E HA -0.180 4.170 4.350 0.000 0.000 0.195 180 E C 1.475 178.061 176.600 -0.023 0.000 0.991 180 E CA 0.891 57.310 56.400 0.032 0.000 0.810 180 E CB 0.183 29.910 29.700 0.046 0.000 0.742 180 E HN 0.472 nan 8.360 nan 0.000 0.466 181 R N 0.073 120.527 120.500 -0.075 0.000 2.334 181 R HA 0.125 4.465 4.340 0.000 0.000 0.212 181 R C 0.948 177.176 176.300 -0.120 0.000 0.897 181 R CA 0.268 56.315 56.100 -0.088 0.000 1.056 181 R CB 0.147 30.401 30.300 -0.077 0.000 1.046 181 R HN 0.243 nan 8.270 nan 0.000 0.513 182 C N 0.414 119.607 119.300 -0.178 0.000 2.652 182 C HA 0.298 4.758 4.460 0.000 0.000 0.412 182 C C 1.047 176.002 174.990 -0.060 0.000 1.294 182 C CA -0.778 58.151 59.018 -0.148 0.000 2.127 182 C CB 0.865 28.510 27.740 -0.158 0.000 2.691 182 C HN 0.145 nan 8.230 nan 0.000 0.615 183 S N 2.364 118.043 115.700 -0.036 0.000 4.139 183 S HA 0.068 4.538 4.470 0.000 0.000 0.215 183 S C 0.904 175.498 174.600 -0.011 0.000 1.390 183 S CA 0.130 58.316 58.200 -0.023 0.000 0.885 183 S CB -0.510 62.679 63.200 -0.018 0.000 1.560 183 S HN 0.819 nan 8.310 nan 0.000 0.449 184 D N 1.336 121.729 120.400 -0.011 0.000 2.271 184 D HA 0.015 4.656 4.640 0.000 0.000 0.206 184 D C 0.978 177.266 176.300 -0.020 0.000 0.967 184 D CA 0.313 54.311 54.000 -0.003 0.000 0.867 184 D CB 0.181 40.983 40.800 0.003 0.000 0.960 184 D HN 0.421 nan 8.370 nan 0.000 0.509 185 S N 1.126 116.804 115.700 -0.038 0.000 2.593 185 S HA -0.130 4.340 4.470 0.000 0.000 0.303 185 S C 0.715 175.288 174.600 -0.044 0.000 1.267 185 S CA 0.325 58.491 58.200 -0.056 0.000 1.047 185 S CB 0.474 63.636 63.200 -0.064 0.000 0.777 185 S HN 0.257 nan 8.310 nan 0.000 0.498 186 D N 1.894 122.259 120.400 -0.058 0.000 2.469 186 D HA 0.205 4.845 4.640 0.000 0.000 0.213 186 D C 1.116 177.391 176.300 -0.042 0.000 1.135 186 D CA 0.607 54.586 54.000 -0.035 0.000 0.834 186 D CB -0.468 40.322 40.800 -0.017 0.000 1.009 186 D HN 0.875 nan 8.370 nan 0.000 0.507 187 G N 0.636 109.396 108.800 -0.067 0.000 2.179 187 G HA2 -0.292 3.669 3.960 0.000 0.000 0.260 187 G HA3 -0.292 3.669 3.960 0.000 0.000 0.260 187 G C 0.744 175.600 174.900 -0.073 0.000 0.977 187 G CA 0.694 45.756 45.100 -0.063 0.000 0.641 187 G HN 0.430 nan 8.290 nan 0.000 0.533 188 L N -0.930 120.230 121.223 -0.105 0.000 2.713 188 L HA 0.599 4.939 4.340 0.000 0.000 0.223 188 L C 1.677 178.327 176.870 -0.366 0.000 1.040 188 L CA 0.449 55.233 54.840 -0.093 0.000 0.894 188 L CB -0.238 41.859 42.059 0.063 0.000 1.361 188 L HN 0.350 nan 8.230 nan 0.000 0.490 189 A N 1.407 123.860 122.820 -0.612 0.000 2.401 189 A HA 0.505 4.825 4.320 0.000 0.000 0.259 189 A C -2.353 174.786 177.584 -0.742 0.000 1.103 189 A CA -0.976 50.326 52.037 -1.226 0.000 0.789 189 A CB -0.427 18.021 19.000 -0.919 0.000 1.035 189 A HN -0.067 nan 8.150 nan 0.000 0.491 190 P HA 0.184 nan 4.420 nan 0.000 0.271 190 P C -1.995 175.097 177.300 -0.347 0.000 1.218 190 P CA -1.060 61.714 63.100 -0.543 0.000 0.780 190 P CB 0.297 31.567 31.700 -0.718 0.000 0.901 191 P HA -0.171 nan 4.420 nan 0.000 0.219 191 P C 0.930 178.213 177.300 -0.029 0.000 1.146 191 P CA 1.465 64.507 63.100 -0.096 0.000 0.808 191 P CB 0.041 31.702 31.700 -0.065 0.000 0.779 192 Q N -2.266 117.525 119.800 -0.015 0.000 2.389 192 Q HA -0.011 4.329 4.340 0.000 0.000 0.204 192 Q C 0.561 176.659 176.000 0.163 0.000 0.944 192 Q CA 0.427 56.283 55.803 0.090 0.000 0.908 192 Q CB -0.663 28.154 28.738 0.131 0.000 1.002 192 Q HN 0.514 nan 8.270 nan 0.000 0.493 193 H N 0.289 119.274 119.070 -0.142 0.000 2.886 193 H HA -0.024 4.532 4.556 0.000 0.000 0.329 193 H C 0.767 176.120 175.328 0.042 0.000 1.044 193 H CA -0.477 55.553 56.048 -0.031 0.000 1.456 193 H CB 1.184 30.899 29.762 -0.078 0.000 1.464 193 H HN 0.110 nan 8.280 nan 0.000 0.573 194 L N 5.048 126.366 121.223 0.159 0.000 2.068 194 L HA 0.066 4.407 4.340 0.000 0.000 0.204 194 L C 0.531 177.412 176.870 0.019 0.000 1.076 194 L CA 1.508 56.399 54.840 0.086 0.000 0.753 194 L CB 0.193 42.292 42.059 0.068 0.000 0.910 194 L HN 0.479 nan 8.230 nan 0.000 0.439 195 I N 1.100 121.661 120.570 -0.016 0.000 2.331 195 I HA 0.287 4.457 4.170 0.000 0.000 0.292 195 I C 0.027 176.225 176.117 0.135 0.000 0.998 195 I CA -0.313 60.902 61.300 -0.142 0.000 1.267 195 I CB 0.866 38.702 38.000 -0.273 0.000 1.386 195 I HN 0.143 nan 8.210 nan 0.000 0.476 196 R N 4.311 124.889 120.500 0.129 0.000 2.919 196 R HA 0.808 5.149 4.340 0.000 0.000 0.260 196 R C -1.334 175.122 176.300 0.260 0.000 1.067 196 R CA -1.032 55.251 56.100 0.305 0.000 1.003 196 R CB 2.732 33.151 30.300 0.198 0.000 1.192 196 R HN 0.297 nan 8.270 nan 0.000 0.488 197 V N 1.719 121.770 119.914 0.228 0.000 2.487 197 V HA 0.202 4.322 4.120 0.000 0.000 0.298 197 V C -0.315 175.821 176.094 0.069 0.000 1.028 197 V CA -0.686 61.656 62.300 0.069 0.000 0.860 197 V CB 1.628 33.417 31.823 -0.056 0.000 0.991 197 V HN 0.809 nan 8.190 nan 0.000 0.427 198 E N 3.390 123.619 120.200 0.049 0.000 2.222 198 E HA 0.646 4.996 4.350 0.000 0.000 0.272 198 E C 0.681 177.306 176.600 0.041 0.000 0.982 198 E CA -0.126 56.307 56.400 0.056 0.000 0.842 198 E CB 1.732 31.469 29.700 0.061 0.000 1.144 198 E HN 1.018 nan 8.360 nan 0.000 0.397 199 G N 2.257 111.077 108.800 0.033 0.000 2.176 199 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 199 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 199 G C -0.387 174.505 174.900 -0.014 0.000 1.024 199 G CA 0.340 45.453 45.100 0.020 0.000 0.755 199 G HN 0.641 nan 8.290 nan 0.000 0.507 200 N N -0.490 118.199 118.700 -0.017 0.000 2.558 200 N HA 0.370 5.110 4.740 0.000 0.000 0.285 200 N C 0.775 176.275 175.510 -0.017 0.000 1.112 200 N CA -0.754 52.274 53.050 -0.037 0.000 0.857 200 N CB 1.157 39.601 38.487 -0.071 0.000 1.376 200 N HN -0.071 nan 8.380 nan 0.000 0.526 201 L N 2.961 124.175 121.223 -0.015 0.000 2.622 201 L HA 0.189 4.529 4.340 0.000 0.000 0.233 201 L C 1.764 178.630 176.870 -0.008 0.000 1.156 201 L CA 0.863 55.700 54.840 -0.004 0.000 0.866 201 L CB -0.141 41.914 42.059 -0.007 0.000 0.980 201 L HN 0.433 nan 8.230 nan 0.000 0.448 202 R N -1.725 118.762 120.500 -0.022 0.000 2.393 202 R HA 0.199 4.540 4.340 0.000 0.000 0.244 202 R C 0.336 176.614 176.300 -0.036 0.000 0.920 202 R CA -0.242 55.842 56.100 -0.027 0.000 1.076 202 R CB 0.550 30.828 30.300 -0.037 0.000 1.119 202 R HN 0.080 nan 8.270 nan 0.000 0.524 203 V N 1.999 121.890 119.914 -0.039 0.000 2.788 203 V HA -0.041 4.080 4.120 0.000 0.000 0.307 203 V C -0.063 175.973 176.094 -0.097 0.000 1.069 203 V CA 0.494 62.737 62.300 -0.094 0.000 1.173 203 V CB 1.059 32.832 31.823 -0.083 0.000 0.925 203 V HN 0.269 nan 8.190 nan 0.000 0.492 204 E N 4.980 125.061 120.200 -0.199 0.000 2.256 204 E HA 0.424 4.774 4.350 0.000 0.000 0.268 204 E C -1.976 174.466 176.600 -0.263 0.000 0.877 204 E CA -0.699 55.628 56.400 -0.122 0.000 0.757 204 E CB 1.608 31.273 29.700 -0.057 0.000 1.183 204 E HN 0.717 nan 8.360 nan 0.000 0.418 205 Y N 2.604 122.915 120.300 0.017 0.000 2.409 205 Y HA 0.505 5.055 4.550 0.000 0.000 0.339 205 Y C -0.370 175.579 175.900 0.081 0.000 1.033 205 Y CA -0.876 57.254 58.100 0.050 0.000 1.094 205 Y CB 1.729 40.119 38.460 -0.116 0.000 1.210 205 Y HN 0.462 nan 8.280 nan 0.000 0.456 206 L N 3.036 124.456 121.223 0.329 0.000 2.408 206 L HA 0.602 4.942 4.340 0.000 0.000 0.268 206 L C -1.619 175.430 176.870 0.299 0.000 0.986 206 L CA -0.498 54.479 54.840 0.229 0.000 0.820 206 L CB 1.765 43.900 42.059 0.126 0.000 1.303 206 L HN 0.503 nan 8.230 nan 0.000 0.411 207 D N 3.410 123.947 120.400 0.229 0.000 2.441 207 D HA 0.202 4.842 4.640 0.000 0.000 0.231 207 D C -0.919 175.454 176.300 0.123 0.000 1.073 207 D CA -0.067 54.092 54.000 0.263 0.000 0.850 207 D CB 1.343 42.288 40.800 0.242 0.000 1.062 207 D HN 0.531 nan 8.370 nan 0.000 0.524 208 D N 1.574 122.014 120.400 0.066 0.000 2.450 208 D HA -0.048 4.592 4.640 0.000 0.000 0.247 208 D C 1.469 177.639 176.300 -0.216 0.000 1.162 208 D CA -0.009 53.953 54.000 -0.063 0.000 0.879 208 D CB 0.990 41.736 40.800 -0.090 0.000 1.163 208 D HN 0.447 nan 8.370 nan 0.000 0.472 209 R N 3.066 123.446 120.500 -0.199 0.000 2.237 209 R HA -0.085 4.255 4.340 0.000 0.000 0.219 209 R C 0.463 176.427 176.300 -0.559 0.000 1.080 209 R CA 1.144 57.077 56.100 -0.279 0.000 0.995 209 R CB -0.076 30.156 30.300 -0.114 0.000 0.875 209 R HN 0.359 nan 8.270 nan 0.000 0.462 210 N N -0.254 118.136 118.700 -0.517 0.000 2.460 210 N HA -0.042 4.698 4.740 0.000 0.000 0.193 210 N C 1.036 176.221 175.510 -0.541 0.000 1.080 210 N CA 0.823 53.584 53.050 -0.482 0.000 0.869 210 N CB 0.866 39.233 38.487 -0.199 0.000 1.201 210 N HN 0.319 nan 8.380 nan 0.000 0.457 211 T N -2.639 111.656 114.554 -0.431 0.000 3.014 211 T HA 0.160 4.510 4.350 0.000 0.000 0.250 211 T C 0.341 175.012 174.700 -0.048 0.000 1.060 211 T CA -0.104 61.899 62.100 -0.163 0.000 1.040 211 T CB -0.257 68.572 68.868 -0.065 0.000 0.971 211 T HN 0.127 nan 8.240 nan 0.000 0.497 212 F N 0.698 120.659 119.950 0.019 0.000 2.914 212 F HA -0.186 4.341 4.527 0.000 0.000 0.304 212 F C 0.656 176.431 175.800 -0.042 0.000 0.712 212 F CA 0.087 58.100 58.000 0.022 0.000 1.211 212 F CB -2.107 36.899 39.000 0.011 0.000 1.515 212 F HN 0.248 nan 8.300 nan 0.000 0.350 213 R N 0.000 120.516 120.500 0.026 0.000 2.531 213 R HA 0.493 4.833 4.340 0.000 0.000 0.273 213 R C 0.053 176.347 176.300 -0.011 0.000 1.070 213 R CA -0.493 55.557 56.100 -0.083 0.000 1.112 213 R CB 0.595 30.858 30.300 -0.061 0.000 1.049 213 R HN 0.371 nan 8.270 nan 0.000 0.508 214 H N -0.316 118.668 119.070 -0.144 0.000 2.479 214 H HA 0.357 4.913 4.556 0.000 0.000 0.335 214 H C -0.152 175.036 175.328 -0.233 0.000 1.142 214 H CA -0.699 55.138 56.048 -0.352 0.000 1.234 214 H CB 1.719 30.955 29.762 -0.876 0.000 1.503 214 H HN 0.656 nan 8.280 nan 0.000 0.510 215 S N 1.312 117.028 115.700 0.027 0.000 2.565 215 S HA 0.442 4.912 4.470 0.000 0.000 0.269 215 S C -1.518 173.162 174.600 0.133 0.000 1.153 215 S CA -0.935 57.300 58.200 0.058 0.000 0.835 215 S CB 1.817 65.040 63.200 0.038 0.000 1.122 215 S HN 0.447 nan 8.310 nan 0.000 0.462 216 V N 1.653 121.591 119.914 0.041 0.000 2.531 216 V HA 0.858 4.978 4.120 0.000 0.000 0.301 216 V C -0.855 175.196 176.094 -0.071 0.000 1.034 216 V CA -0.408 61.804 62.300 -0.147 0.000 0.865 216 V CB 1.285 32.983 31.823 -0.209 0.000 0.995 216 V HN 1.235 nan 8.190 nan 0.000 0.424 217 V N 7.742 127.581 119.914 -0.125 0.000 2.769 217 V HA 0.918 5.038 4.120 0.000 0.000 0.312 217 V C -0.846 175.217 176.094 -0.052 0.000 1.061 217 V CA 0.155 62.437 62.300 -0.029 0.000 0.931 217 V CB 2.235 34.047 31.823 -0.018 0.000 1.010 217 V HN 1.333 nan 8.190 nan 0.000 0.433 218 V N 3.672 123.599 119.914 0.021 0.000 2.925 218 V HA 0.807 4.927 4.120 0.000 0.000 0.311 218 V C -2.873 173.242 176.094 0.035 0.000 1.104 218 V CA -2.209 60.093 62.300 0.005 0.000 0.954 218 V CB 2.017 33.837 31.823 -0.006 0.000 1.022 218 V HN 0.806 nan 8.190 nan 0.000 0.427 219 P HA 0.195 nan 4.420 nan 0.000 0.279 219 P C -1.227 176.085 177.300 0.019 0.000 1.239 219 P CA -0.019 63.069 63.100 -0.020 0.000 0.789 219 P CB 0.670 32.347 31.700 -0.039 0.000 0.933 220 Y N 2.506 122.722 120.300 -0.139 0.000 2.425 220 Y HA 0.151 4.701 4.550 0.000 0.000 0.331 220 Y C 0.207 176.071 175.900 -0.061 0.000 1.157 220 Y CA 0.569 58.617 58.100 -0.086 0.000 1.372 220 Y CB 0.703 38.959 38.460 -0.340 0.000 1.253 220 Y HN 0.367 nan 8.280 nan 0.000 0.536 221 E N 8.328 128.094 120.200 -0.724 0.000 2.246 221 E HA 0.266 4.616 4.350 0.000 0.000 0.266 221 E C -2.651 173.463 176.600 -0.809 0.000 0.880 221 E CA -2.373 53.726 56.400 -0.503 0.000 0.762 221 E CB 1.774 31.305 29.700 -0.283 0.000 1.180 221 E HN 0.462 nan 8.360 nan 0.000 0.416 222 P HA 0.133 nan 4.420 nan 0.000 0.269 222 P C -2.504 174.668 177.300 -0.214 0.000 1.215 222 P CA -1.172 61.790 63.100 -0.230 0.000 0.780 222 P CB -0.231 31.492 31.700 0.038 0.000 0.898 223 P HA 0.048 nan 4.420 nan 0.000 0.266 223 P C 0.202 177.430 177.300 -0.120 0.000 1.186 223 P CA 0.479 63.478 63.100 -0.168 0.000 0.767 223 P CB 0.283 31.890 31.700 -0.156 0.000 0.820 224 E N 1.147 121.275 120.200 -0.119 0.000 2.369 224 E HA 0.189 4.539 4.350 0.000 0.000 0.255 224 E C -0.546 176.016 176.600 -0.063 0.000 1.172 224 E CA -0.805 55.544 56.400 -0.086 0.000 0.932 224 E CB 0.614 30.263 29.700 -0.086 0.000 1.040 224 E HN 0.169 nan 8.360 nan 0.000 0.454 225 V N 2.630 122.517 119.914 -0.045 0.000 2.485 225 V HA 0.387 4.507 4.120 0.000 0.000 0.287 225 V C 0.818 176.895 176.094 -0.029 0.000 1.022 225 V CA 1.627 63.910 62.300 -0.030 0.000 1.067 225 V CB -0.297 31.514 31.823 -0.020 0.000 0.967 225 V HN 0.919 nan 8.190 nan 0.000 0.479 226 G N 4.203 112.988 108.800 -0.024 0.000 2.231 226 G HA2 -0.170 3.791 3.960 0.000 0.000 0.206 226 G HA3 -0.170 3.791 3.960 0.000 0.000 0.206 226 G C 0.146 175.029 174.900 -0.028 0.000 0.996 226 G CA 0.104 45.193 45.100 -0.018 0.000 0.645 226 G HN 1.578 nan 8.290 nan 0.000 0.498 227 S N 0.124 115.792 115.700 -0.054 0.000 2.537 227 S HA 0.694 5.164 4.470 0.000 0.000 0.301 227 S C -0.221 174.311 174.600 -0.114 0.000 1.092 227 S CA -0.403 57.743 58.200 -0.090 0.000 1.048 227 S CB 2.271 65.393 63.200 -0.131 0.000 1.053 227 S HN -0.047 nan 8.310 nan 0.000 0.501 228 D N 0.223 120.523 120.400 -0.166 0.000 2.369 228 D HA 0.239 4.879 4.640 0.000 0.000 0.211 228 D C 0.563 176.506 176.300 -0.595 0.000 1.077 228 D CA 0.229 54.101 54.000 -0.212 0.000 0.842 228 D CB 0.155 40.966 40.800 0.018 0.000 0.947 228 D HN 0.743 nan 8.370 nan 0.000 0.509 229 C N -2.662 116.217 119.300 -0.702 0.000 3.336 229 C HA 0.744 5.204 4.460 0.000 0.000 0.339 229 C C -0.267 174.405 174.990 -0.531 0.000 1.468 229 C CA -0.800 57.688 59.018 -0.883 0.000 1.287 229 C CB 1.393 28.033 27.740 -1.834 0.000 1.682 229 C HN -0.033 nan 8.230 nan 0.000 0.451 230 T N 1.839 116.116 114.554 -0.462 0.000 2.829 230 T HA 0.664 5.014 4.350 0.000 0.000 0.282 230 T C -0.228 174.228 174.700 -0.407 0.000 0.990 230 T CA 0.170 62.042 62.100 -0.380 0.000 1.028 230 T CB 1.265 69.939 68.868 -0.322 0.000 0.951 230 T HN 0.863 nan 8.240 nan 0.000 0.460 231 T N 3.805 118.126 114.554 -0.388 0.000 2.807 231 T HA 0.604 4.954 4.350 0.000 0.000 0.279 231 T C -0.253 174.156 174.700 -0.486 0.000 0.993 231 T CA -0.486 61.372 62.100 -0.403 0.000 0.970 231 T CB 0.627 69.278 68.868 -0.362 0.000 0.950 231 T HN 0.399 nan 8.240 nan 0.000 0.441 232 I N 2.970 123.255 120.570 -0.474 0.000 2.474 232 I HA 0.339 4.509 4.170 0.000 0.000 0.294 232 I C -0.405 175.410 176.117 -0.504 0.000 1.005 232 I CA -1.036 59.927 61.300 -0.562 0.000 1.113 232 I CB 1.510 39.111 38.000 -0.666 0.000 1.289 232 I HN 0.524 nan 8.210 nan 0.000 0.436 233 H N 5.908 124.767 119.070 -0.353 0.000 2.641 233 H HA 0.345 4.901 4.556 0.000 0.000 0.295 233 H C -0.982 174.221 175.328 -0.208 0.000 1.070 233 H CA -0.414 55.517 56.048 -0.196 0.000 1.257 233 H CB 0.348 30.050 29.762 -0.101 0.000 1.393 233 H HN 0.312 nan 8.280 nan 0.000 0.464 234 Y N 1.409 121.809 120.300 0.167 0.000 2.354 234 Y HA 0.254 4.804 4.550 0.000 0.000 0.322 234 Y C 0.821 176.776 175.900 0.092 0.000 1.253 234 Y CA -0.397 57.754 58.100 0.086 0.000 1.272 234 Y CB 1.200 39.708 38.460 0.080 0.000 1.255 234 Y HN 0.479 nan 8.280 nan 0.000 0.500 235 N N 0.637 119.442 118.700 0.176 0.000 2.295 235 N HA 0.298 5.038 4.740 0.000 0.000 0.293 235 N C -2.073 173.427 175.510 -0.018 0.000 1.040 235 N CA -0.762 52.370 53.050 0.137 0.000 0.840 235 N CB 1.512 40.063 38.487 0.106 0.000 1.468 235 N HN 0.415 nan 8.380 nan 0.000 0.478 236 Y N 1.934 122.300 120.300 0.110 0.000 2.342 236 Y HA 0.272 4.823 4.550 0.000 0.000 0.338 236 Y C 0.763 176.671 175.900 0.015 0.000 0.965 236 Y CA -0.760 57.378 58.100 0.064 0.000 1.159 236 Y CB 1.150 39.641 38.460 0.052 0.000 1.157 236 Y HN 0.451 nan 8.280 nan 0.000 0.486 237 M N 2.080 121.728 119.600 0.081 0.000 2.530 237 M HA 0.192 4.672 4.480 0.000 0.000 0.231 237 M C -0.549 175.634 176.300 -0.195 0.000 1.180 237 M CA 0.172 55.455 55.300 -0.028 0.000 0.985 237 M CB -0.818 31.775 32.600 -0.011 0.000 1.623 237 M HN 0.529 nan 8.290 nan 0.000 0.475 238 C N 0.257 119.479 119.300 -0.131 0.000 3.170 238 C HA 0.515 4.975 4.460 0.000 0.000 0.319 238 C C -0.182 174.781 174.990 -0.045 0.000 1.260 238 C CA -1.097 57.795 59.018 -0.209 0.000 1.374 238 C CB 2.244 29.984 27.740 -0.002 0.000 1.739 238 C HN 0.384 nan 8.230 nan 0.000 0.479 239 N N 0.891 119.599 118.700 0.014 0.000 2.508 239 N HA 0.258 4.998 4.740 0.000 0.000 0.285 239 N C 0.802 176.353 175.510 0.068 0.000 1.144 239 N CA -0.087 52.998 53.050 0.058 0.000 0.978 239 N CB 1.744 40.289 38.487 0.096 0.000 1.180 239 N HN 0.658 nan 8.380 nan 0.000 0.484 240 S N 0.121 115.847 115.700 0.043 0.000 2.419 240 S HA -0.136 4.334 4.470 0.000 0.000 0.233 240 S C 1.809 176.439 174.600 0.050 0.000 1.016 240 S CA 1.296 59.520 58.200 0.039 0.000 0.974 240 S CB -0.104 63.100 63.200 0.008 0.000 0.786 240 S HN 0.746 nan 8.310 nan 0.000 0.492 241 S N -0.074 115.658 115.700 0.054 0.000 2.527 241 S HA 0.047 4.517 4.470 0.000 0.000 0.222 241 S C 0.769 175.403 174.600 0.057 0.000 0.985 241 S CA -0.221 58.008 58.200 0.048 0.000 0.921 241 S CB -0.857 62.370 63.200 0.045 0.000 0.772 241 S HN 0.406 nan 8.310 nan 0.000 0.529 242 C N 5.190 124.545 119.300 0.092 0.000 2.531 242 C HA 0.177 4.637 4.460 0.000 0.000 0.401 242 C C 1.119 176.152 174.990 0.071 0.000 1.473 242 C CA -0.597 58.487 59.018 0.110 0.000 1.472 242 C CB -1.841 26.018 27.740 0.197 0.000 2.429 242 C HN 0.669 nan 8.230 nan 0.000 0.620 243 M N 3.425 123.050 119.600 0.041 0.000 2.233 243 M HA 0.525 5.005 4.480 0.000 0.000 0.350 243 M C 1.058 177.380 176.300 0.038 0.000 1.176 243 M CA 0.847 56.161 55.300 0.023 0.000 1.150 243 M CB 0.213 32.816 32.600 0.005 0.000 1.530 243 M HN 0.836 nan 8.290 nan 0.000 0.459 244 G N 1.299 110.120 108.800 0.034 0.000 2.238 244 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 244 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 244 G C 0.134 175.076 174.900 0.071 0.000 0.996 244 G CA -0.099 45.029 45.100 0.048 0.000 0.632 244 G HN 1.198 nan 8.290 nan 0.000 0.503 245 G N -0.678 108.173 108.800 0.085 0.000 3.364 245 G HA2 0.540 4.500 3.960 0.000 0.000 0.191 245 G HA3 0.540 4.500 3.960 0.000 0.000 0.191 245 G C 1.321 176.295 174.900 0.123 0.000 1.352 245 G CA 0.476 45.648 45.100 0.119 0.000 0.758 245 G HN 0.210 nan 8.290 nan 0.000 0.730 246 M N 0.121 119.815 119.600 0.158 0.000 2.213 246 M HA -0.009 4.471 4.480 0.000 0.000 0.263 246 M C 1.077 177.401 176.300 0.040 0.000 1.062 246 M CA 1.177 56.598 55.300 0.202 0.000 1.105 246 M CB -0.311 32.407 32.600 0.195 0.000 1.385 246 M HN 0.485 nan 8.290 nan 0.000 0.417 247 N N 1.659 120.375 118.700 0.027 0.000 2.705 247 N HA -0.228 4.512 4.740 0.000 0.000 0.255 247 N C -0.483 175.003 175.510 -0.041 0.000 1.008 247 N CA 1.117 54.156 53.050 -0.018 0.000 0.742 247 N CB -0.638 37.814 38.487 -0.059 0.000 0.906 247 N HN 0.533 nan 8.380 nan 0.000 0.541 248 R N -3.040 117.455 120.500 -0.007 0.000 3.954 248 R HA -0.253 4.087 4.340 0.000 0.000 0.422 248 R C -0.466 175.820 176.300 -0.023 0.000 1.091 248 R CA 1.458 57.552 56.100 -0.009 0.000 1.168 248 R CB -1.462 28.831 30.300 -0.012 0.000 1.752 248 R HN 0.506 nan 8.270 nan 0.000 0.547 249 R N 2.144 122.617 120.500 -0.046 0.000 2.265 249 R HA 0.245 4.585 4.340 0.000 0.000 0.314 249 R C -2.025 174.324 176.300 0.081 0.000 1.053 249 R CA -1.641 54.424 56.100 -0.060 0.000 0.931 249 R CB 0.678 30.778 30.300 -0.333 0.000 1.024 249 R HN -0.040 nan 8.270 nan 0.000 0.457 250 P HA 0.095 nan 4.420 nan 0.000 0.271 250 P C -0.446 176.912 177.300 0.097 0.000 1.218 250 P CA 0.008 63.136 63.100 0.047 0.000 0.780 250 P CB 0.750 32.455 31.700 0.008 0.000 0.901 251 I N -0.910 119.658 120.570 -0.004 0.000 3.108 251 I HA 0.622 4.792 4.170 0.000 0.000 0.312 251 I C -0.979 175.063 176.117 -0.126 0.000 1.095 251 I CA -1.617 59.644 61.300 -0.067 0.000 1.000 251 I CB 2.006 39.909 38.000 -0.162 0.000 1.229 251 I HN 0.087 nan 8.210 nan 0.000 0.454 252 L N 1.472 122.602 121.223 -0.156 0.000 2.354 252 L HA 0.587 4.927 4.340 0.000 0.000 0.269 252 L C -0.530 176.163 176.870 -0.295 0.000 1.005 252 L CA -0.626 54.085 54.840 -0.215 0.000 0.819 252 L CB 2.267 44.241 42.059 -0.141 0.000 1.311 252 L HN 0.640 nan 8.230 nan 0.000 0.423 253 T N 3.409 117.645 114.554 -0.530 0.000 2.770 253 T HA 0.515 4.865 4.350 0.000 0.000 0.283 253 T C -0.205 174.227 174.700 -0.447 0.000 0.988 253 T CA -0.367 61.411 62.100 -0.537 0.000 0.957 253 T CB 0.898 69.290 68.868 -0.793 0.000 0.930 253 T HN 0.148 nan 8.240 nan 0.000 0.443 254 I N 4.832 125.279 120.570 -0.204 0.000 2.331 254 I HA 0.381 4.551 4.170 0.000 0.000 0.292 254 I C -0.093 176.045 176.117 0.035 0.000 0.998 254 I CA -0.916 60.350 61.300 -0.058 0.000 1.267 254 I CB 1.046 39.037 38.000 -0.015 0.000 1.386 254 I HN 0.477 nan 8.210 nan 0.000 0.476 255 I N 6.173 126.842 120.570 0.166 0.000 2.354 255 I HA 0.260 4.430 4.170 0.000 0.000 0.286 255 I C 0.423 176.788 176.117 0.415 0.000 1.007 255 I CA -0.324 61.157 61.300 0.303 0.000 1.167 255 I CB 1.448 39.705 38.000 0.429 0.000 1.320 255 I HN 0.545 nan 8.210 nan 0.000 0.458 256 T N 4.018 118.750 114.554 0.297 0.000 2.888 256 T HA 0.663 5.013 4.350 0.000 0.000 0.284 256 T C -0.533 174.217 174.700 0.082 0.000 1.017 256 T CA -0.787 61.448 62.100 0.225 0.000 1.022 256 T CB 2.464 71.410 68.868 0.130 0.000 1.013 256 T HN 0.298 nan 8.240 nan 0.000 0.465 257 L N 2.706 123.844 121.223 -0.141 0.000 2.287 257 L HA 0.564 4.904 4.340 0.000 0.000 0.287 257 L C -0.173 176.531 176.870 -0.277 0.000 1.022 257 L CA -0.341 54.243 54.840 -0.426 0.000 0.814 257 L CB 0.706 42.270 42.059 -0.825 0.000 1.217 257 L HN 0.936 nan 8.230 nan 0.000 0.420 258 E N 2.280 122.306 120.200 -0.290 0.000 2.312 258 E HA 0.507 4.857 4.350 0.000 0.000 0.267 258 E C -1.431 175.028 176.600 -0.235 0.000 0.894 258 E CA -0.968 55.316 56.400 -0.193 0.000 0.773 258 E CB 1.728 31.359 29.700 -0.115 0.000 1.241 258 E HN 0.579 nan 8.360 nan 0.000 0.432 259 D N 1.032 121.331 120.400 -0.169 0.000 2.447 259 D HA -0.013 4.627 4.640 0.000 0.000 0.265 259 D C 1.118 177.339 176.300 -0.131 0.000 1.250 259 D CA -0.121 53.778 54.000 -0.169 0.000 1.046 259 D CB 0.655 41.386 40.800 -0.114 0.000 1.095 259 D HN 0.452 nan 8.370 nan 0.000 0.555 260 S N -1.047 114.586 115.700 -0.113 0.000 2.442 260 S HA -0.140 4.331 4.470 0.000 0.000 0.236 260 S C 1.542 176.104 174.600 -0.063 0.000 1.007 260 S CA 0.868 59.017 58.200 -0.085 0.000 0.965 260 S CB -0.594 62.563 63.200 -0.072 0.000 0.773 260 S HN 0.374 nan 8.310 nan 0.000 0.504 261 S N 0.375 116.040 115.700 -0.057 0.000 2.593 261 S HA 0.461 4.932 4.470 0.000 0.000 0.217 261 S C 1.414 175.989 174.600 -0.042 0.000 0.966 261 S CA 0.347 58.522 58.200 -0.043 0.000 0.914 261 S CB 0.096 63.274 63.200 -0.036 0.000 0.776 261 S HN 1.072 nan 8.310 nan 0.000 0.523 262 G N 2.091 110.859 108.800 -0.052 0.000 2.157 262 G HA2 -0.206 3.754 3.960 0.000 0.000 0.239 262 G HA3 -0.206 3.754 3.960 0.000 0.000 0.239 262 G C -0.248 174.627 174.900 -0.042 0.000 0.982 262 G CA -0.575 44.498 45.100 -0.046 0.000 0.650 262 G HN 0.438 nan 8.290 nan 0.000 0.527 263 N N 0.444 119.117 118.700 -0.045 0.000 2.497 263 N HA 0.345 5.085 4.740 0.000 0.000 0.268 263 N C 0.220 175.706 175.510 -0.040 0.000 1.171 263 N CA -0.225 52.804 53.050 -0.036 0.000 0.948 263 N CB 1.593 40.061 38.487 -0.031 0.000 1.069 263 N HN 0.290 nan 8.380 nan 0.000 0.460 264 L N 2.906 124.114 121.223 -0.025 0.000 2.410 264 L HA 0.094 4.434 4.340 0.000 0.000 0.273 264 L C 0.897 177.763 176.870 -0.008 0.000 1.152 264 L CA 0.503 55.335 54.840 -0.014 0.000 0.855 264 L CB 0.349 42.413 42.059 0.009 0.000 1.129 264 L HN 0.552 nan 8.230 nan 0.000 0.463 265 L N 3.878 125.098 121.223 -0.006 0.000 2.609 265 L HA 0.511 4.852 4.340 0.000 0.000 0.230 265 L C 0.836 177.773 176.870 0.111 0.000 1.064 265 L CA 0.295 55.161 54.840 0.044 0.000 0.873 265 L CB 0.146 42.216 42.059 0.018 0.000 1.139 265 L HN 0.767 nan 8.230 nan 0.000 0.490 266 G N 0.104 108.981 108.800 0.129 0.000 2.523 266 G HA2 0.542 4.503 3.960 0.000 0.000 0.291 266 G HA3 0.542 4.503 3.960 0.000 0.000 0.291 266 G C -1.936 173.226 174.900 0.437 0.000 1.450 266 G CA -0.525 44.782 45.100 0.344 0.000 0.790 266 G HN -0.084 nan 8.290 nan 0.000 0.496 267 R N 0.460 121.294 120.500 0.557 0.000 2.566 267 R HA 0.508 4.848 4.340 0.000 0.000 0.271 267 R C -1.694 174.796 176.300 0.317 0.000 1.071 267 R CA -0.732 55.644 56.100 0.460 0.000 0.915 267 R CB 1.632 32.120 30.300 0.313 0.000 1.228 267 R HN 0.599 nan 8.270 nan 0.000 0.449 268 N N 0.393 119.254 118.700 0.267 0.000 2.647 268 N HA 0.474 5.214 4.740 0.000 0.000 0.266 268 N C -1.665 173.937 175.510 0.153 0.000 1.373 268 N CA -0.489 52.623 53.050 0.103 0.000 0.807 268 N CB 2.387 40.811 38.487 -0.105 0.000 1.513 268 N HN 0.723 nan 8.380 nan 0.000 0.505 269 S N -0.584 115.213 115.700 0.161 0.000 2.588 269 S HA 0.839 5.309 4.470 0.000 0.000 0.269 269 S C -1.510 173.260 174.600 0.283 0.000 1.157 269 S CA -0.879 57.400 58.200 0.132 0.000 0.824 269 S CB 1.515 64.724 63.200 0.014 0.000 1.126 269 S HN 0.477 nan 8.310 nan 0.000 0.464 270 F N -1.226 118.786 119.950 0.103 0.000 2.654 270 F HA 0.787 5.314 4.527 0.000 0.000 0.308 270 F C -0.648 175.161 175.800 0.015 0.000 1.108 270 F CA -0.999 57.059 58.000 0.095 0.000 0.957 270 F CB 1.045 40.148 39.000 0.171 0.000 1.309 270 F HN 0.830 nan 8.300 nan 0.000 0.446 271 E N 1.105 121.361 120.200 0.092 0.000 2.349 271 E HA 0.606 4.956 4.350 0.000 0.000 0.265 271 E C -1.654 174.898 176.600 -0.081 0.000 1.064 271 E CA -0.873 55.484 56.400 -0.071 0.000 0.886 271 E CB 1.964 31.613 29.700 -0.087 0.000 1.036 271 E HN 0.764 nan 8.360 nan 0.000 0.413 272 V N 3.740 123.529 119.914 -0.208 0.000 2.888 272 V HA 0.555 4.675 4.120 0.000 0.000 0.309 272 V C -1.587 174.295 176.094 -0.352 0.000 1.114 272 V CA -0.714 61.411 62.300 -0.291 0.000 0.940 272 V CB 1.933 33.550 31.823 -0.344 0.000 1.021 272 V HN 0.793 nan 8.190 nan 0.000 0.426 273 R N 4.634 124.867 120.500 -0.445 0.000 2.513 273 R HA 0.763 5.103 4.340 0.000 0.000 0.301 273 R C -2.015 174.161 176.300 -0.207 0.000 0.968 273 R CA -0.502 55.409 56.100 -0.316 0.000 0.872 273 R CB 2.155 32.227 30.300 -0.379 0.000 1.177 273 R HN 0.640 nan 8.270 nan 0.000 0.444 274 V N 5.401 125.242 119.914 -0.122 0.000 2.333 274 V HA 0.402 4.522 4.120 0.000 0.000 0.274 274 V C 0.187 176.290 176.094 0.015 0.000 1.028 274 V CA -0.489 61.778 62.300 -0.054 0.000 0.851 274 V CB 0.397 32.206 31.823 -0.025 0.000 1.000 274 V HN 0.978 nan 8.190 nan 0.000 0.456 275 C N 2.531 121.862 119.300 0.051 0.000 3.340 275 C HA 0.904 5.364 4.460 0.000 0.000 0.333 275 C C 1.489 176.522 174.990 0.072 0.000 1.464 275 C CA -0.120 58.940 59.018 0.070 0.000 1.337 275 C CB 1.360 29.159 27.740 0.098 0.000 1.740 275 C HN 0.818 nan 8.230 nan 0.000 0.450 276 A N -0.715 122.143 122.820 0.064 0.000 1.897 276 A HA 0.150 4.470 4.320 0.000 0.000 0.215 276 A C 0.972 178.586 177.584 0.050 0.000 1.181 276 A CA 1.594 53.664 52.037 0.055 0.000 0.620 276 A CB -0.725 18.302 19.000 0.047 0.000 0.821 276 A HN 1.063 nan 8.150 nan 0.000 0.443 277 C N -0.136 119.192 119.300 0.048 0.000 2.621 277 C HA 0.418 4.878 4.460 0.000 0.000 0.272 277 C C -1.620 173.390 174.990 0.034 0.000 1.119 277 C CA -0.990 58.047 59.018 0.031 0.000 1.593 277 C CB 0.318 28.065 27.740 0.013 0.000 1.749 277 C HN 0.375 nan 8.230 nan 0.000 0.420 278 P HA -0.125 nan 4.420 nan 0.000 0.214 278 P C 1.794 179.056 177.300 -0.064 0.000 1.163 278 P CA 1.984 65.135 63.100 0.086 0.000 0.889 278 P CB 0.168 31.941 31.700 0.121 0.000 0.790 279 G N -0.221 108.543 108.800 -0.060 0.000 2.418 279 G HA2 -0.291 3.670 3.960 0.000 0.000 0.217 279 G HA3 -0.291 3.670 3.960 0.000 0.000 0.217 279 G C 1.756 176.559 174.900 -0.162 0.000 1.158 279 G CA 0.817 45.847 45.100 -0.116 0.000 0.771 279 G HN 0.218 nan 8.290 nan 0.000 0.545 280 R N 0.333 120.769 120.500 -0.107 0.000 2.081 280 R HA -0.094 4.246 4.340 0.000 0.000 0.235 280 R C 1.960 178.171 176.300 -0.149 0.000 1.131 280 R CA 1.849 57.889 56.100 -0.101 0.000 0.960 280 R CB -0.319 29.951 30.300 -0.051 0.000 0.856 280 R HN 0.199 nan 8.270 nan 0.000 0.436 281 D N -0.245 120.057 120.400 -0.164 0.000 2.178 281 D HA -0.138 4.502 4.640 0.000 0.000 0.202 281 D C 1.897 177.878 176.300 -0.532 0.000 0.974 281 D CA 0.893 54.783 54.000 -0.183 0.000 0.841 281 D CB -0.158 40.663 40.800 0.035 0.000 0.953 281 D HN 0.259 nan 8.370 nan 0.000 0.478 282 R N 0.733 120.674 120.500 -0.933 0.000 2.062 282 R HA -0.043 4.298 4.340 0.000 0.000 0.231 282 R C 2.152 178.145 176.300 -0.512 0.000 1.136 282 R CA 1.008 56.379 56.100 -1.214 0.000 0.948 282 R CB 0.082 29.805 30.300 -0.962 0.000 0.845 282 R HN 0.062 nan 8.270 nan 0.000 0.430 283 R N -0.476 119.828 120.500 -0.327 0.000 2.096 283 R HA -0.116 4.224 4.340 0.000 0.000 0.240 283 R C 2.323 178.534 176.300 -0.149 0.000 1.139 283 R CA 2.211 58.198 56.100 -0.188 0.000 0.952 283 R CB -0.584 29.636 30.300 -0.133 0.000 0.854 283 R HN 0.296 nan 8.270 nan 0.000 0.436 284 T N 0.480 114.946 114.554 -0.145 0.000 2.746 284 T HA -0.175 4.175 4.350 0.000 0.000 0.267 284 T C 1.665 176.325 174.700 -0.066 0.000 1.039 284 T CA 1.429 63.477 62.100 -0.087 0.000 1.142 284 T CB -0.104 68.726 68.868 -0.063 0.000 0.866 284 T HN 0.371 nan 8.240 nan 0.000 0.444 285 E N 0.436 120.586 120.200 -0.084 0.000 2.152 285 E HA -0.087 4.263 4.350 0.000 0.000 0.192 285 E C 2.146 178.731 176.600 -0.025 0.000 0.983 285 E CA 0.739 57.133 56.400 -0.009 0.000 0.818 285 E CB 0.123 29.887 29.700 0.107 0.000 0.758 285 E HN 0.554 nan 8.360 nan 0.000 0.467 286 E N 0.216 120.372 120.200 -0.075 0.000 2.158 286 E HA -0.177 4.173 4.350 0.000 0.000 0.191 286 E C 1.881 178.452 176.600 -0.049 0.000 0.982 286 E CA 0.649 57.012 56.400 -0.063 0.000 0.823 286 E CB 0.037 29.681 29.700 -0.093 0.000 0.766 286 E HN 0.276 nan 8.360 nan 0.000 0.468 287 E N 1.246 121.414 120.200 -0.054 0.000 2.153 287 E HA -0.203 4.147 4.350 0.000 0.000 0.194 287 E C 1.565 178.149 176.600 -0.027 0.000 0.988 287 E CA 0.909 57.285 56.400 -0.040 0.000 0.811 287 E CB 0.102 29.777 29.700 -0.042 0.000 0.746 287 E HN 0.109 nan 8.360 nan 0.000 0.466 288 N N 0.799 119.486 118.700 -0.022 0.000 2.430 288 N HA -0.073 4.667 4.740 0.000 0.000 0.186 288 N C 0.845 176.348 175.510 -0.011 0.000 1.032 288 N CA 1.189 54.232 53.050 -0.012 0.000 0.893 288 N CB -0.186 38.300 38.487 -0.002 0.000 0.957 288 N HN 0.356 nan 8.380 nan 0.000 0.442 289 L N 0.000 121.214 121.223 -0.015 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 289 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502