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 3d06_1_A DATA FIRST_RESID 97 DATA SEQUENCE VPSQKTYQGS YGFRLGFLXX XXXXXVTCTY SPALNKMFCQ LAKTCPVQLW DATA SEQUENCE VDSTPPPGTR VRAMAIYKQS QHMTEVVRRC PHHERXXXXX XLAPPQHLIR DATA SEQUENCE VEGNLRVEYL DDRNTFRHSV VVPYEPPEVG SDCTTIHYNY MCNSSCMGGM DATA SEQUENCE NRSPILTIIT LEDSSGNLLG RNSFEVRVCA CPGRDRRTEE EN 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 97 V HA 0.000 nan 4.120 nan 0.000 0.244 97 V C 0.000 176.098 176.094 0.006 0.000 1.182 97 V CA 0.000 62.310 62.300 0.016 0.000 1.235 97 V CB 0.000 31.838 31.823 0.025 0.000 1.184 98 P HA 0.204 nan 4.420 nan 0.000 0.266 98 P C -0.159 177.142 177.300 0.001 0.000 1.195 98 P CA 0.331 63.430 63.100 -0.002 0.000 0.768 98 P CB 0.789 32.484 31.700 -0.007 0.000 0.838 99 S N 0.659 116.360 115.700 0.001 0.000 2.576 99 S HA 0.038 4.414 4.470 -0.156 0.000 0.276 99 S C 1.109 175.719 174.600 0.018 0.000 1.339 99 S CA -0.318 57.886 58.200 0.006 0.000 1.039 99 S CB 0.367 63.565 63.200 -0.004 0.000 0.902 99 S HN 0.604 nan 8.310 nan 0.000 0.516 100 Q N 1.964 121.777 119.800 0.023 0.000 2.247 100 Q HA 0.298 4.544 4.340 -0.156 0.000 0.211 100 Q C 0.055 176.090 176.000 0.058 0.000 0.861 100 Q CA -0.356 55.467 55.803 0.034 0.000 0.949 100 Q CB -0.050 28.700 28.738 0.021 0.000 1.115 100 Q HN 0.421 nan 8.270 nan 0.000 0.507 101 K N 2.602 123.035 120.400 0.055 0.000 2.453 101 K HA 0.041 4.268 4.320 -0.156 0.000 0.280 101 K C -0.730 175.943 176.600 0.121 0.000 1.045 101 K CA 0.357 56.686 56.287 0.070 0.000 1.059 101 K CB 0.462 32.990 32.500 0.046 0.000 0.901 101 K HN 0.055 nan 8.250 nan 0.000 0.475 102 T N 5.041 119.670 114.554 0.126 0.000 2.908 102 T HA -0.055 4.202 4.350 -0.156 0.000 0.301 102 T C -0.866 173.978 174.700 0.240 0.000 1.019 102 T CA 0.578 62.773 62.100 0.159 0.000 1.152 102 T CB -0.134 68.802 68.868 0.113 0.000 0.966 102 T HN 0.449 nan 8.240 nan 0.000 0.540 103 Y N 2.801 123.164 120.300 0.105 0.000 2.400 103 Y HA 0.292 4.749 4.550 -0.155 0.000 0.335 103 Y C 0.843 176.834 175.900 0.152 0.000 1.066 103 Y CA -0.806 57.358 58.100 0.106 0.000 1.285 103 Y CB 0.764 39.285 38.460 0.100 0.000 1.103 103 Y HN 0.503 nan 8.280 nan 0.000 0.490 104 Q N 3.170 122.921 119.800 -0.082 0.000 2.167 104 Q HA 0.189 4.435 4.340 -0.156 0.000 0.202 104 Q C 1.453 177.315 176.000 -0.229 0.000 0.970 104 Q CA 1.130 56.890 55.803 -0.073 0.000 0.855 104 Q CB -0.725 27.985 28.738 -0.046 0.000 0.911 104 Q HN 1.298 nan 8.270 nan 0.000 0.438 105 G N 0.112 108.503 108.800 -0.682 0.000 2.697 105 G HA2 -0.326 3.540 3.960 -0.156 0.000 0.240 105 G HA3 -0.326 3.540 3.960 -0.156 0.000 0.240 105 G C 0.814 175.505 174.900 -0.348 0.000 1.346 105 G CA 0.584 45.225 45.100 -0.765 0.000 0.887 105 G HN 0.912 nan 8.290 nan 0.000 0.569 106 S N -1.604 113.890 115.700 -0.344 0.000 2.481 106 S HA 0.035 4.412 4.470 -0.156 0.000 0.231 106 S C 1.638 175.918 174.600 -0.533 0.000 0.996 106 S CA 1.955 59.883 58.200 -0.452 0.000 0.942 106 S CB -0.135 62.711 63.200 -0.589 0.000 0.768 106 S HN 0.716 nan 8.310 nan 0.000 0.520 107 Y N 1.716 121.971 120.300 -0.073 0.000 2.458 107 Y HA 0.445 4.901 4.550 -0.156 0.000 0.256 107 Y C 1.631 177.539 175.900 0.012 0.000 1.159 107 Y CA -0.309 57.765 58.100 -0.042 0.000 1.261 107 Y CB -0.161 38.247 38.460 -0.086 0.000 1.119 107 Y HN 0.350 nan 8.280 nan 0.000 0.524 108 G N 1.386 110.237 108.800 0.086 0.000 2.333 108 G HA2 -0.349 3.518 3.960 -0.156 0.000 0.296 108 G HA3 -0.349 3.518 3.960 -0.156 0.000 0.296 108 G C -0.277 174.728 174.900 0.176 0.000 1.059 108 G CA -0.206 44.945 45.100 0.086 0.000 1.050 108 G HN 0.313 nan 8.290 nan 0.000 0.508 109 F N 1.574 121.542 119.950 0.030 0.000 2.472 109 F HA 0.691 5.124 4.527 -0.157 0.000 0.364 109 F C 0.603 176.448 175.800 0.074 0.000 1.090 109 F CA -1.201 56.836 58.000 0.061 0.000 1.188 109 F CB 0.625 39.650 39.000 0.041 0.000 1.105 109 F HN 0.649 nan 8.300 nan 0.000 0.536 110 R N 5.504 125.772 120.500 -0.387 0.000 2.774 110 R HA 0.718 4.965 4.340 -0.156 0.000 0.272 110 R C -2.241 173.820 176.300 -0.398 0.000 1.000 110 R CA -0.979 54.868 56.100 -0.422 0.000 0.906 110 R CB 1.066 31.260 30.300 -0.176 0.000 1.227 110 R HN 0.625 nan 8.270 nan 0.000 0.468 111 L N 1.050 122.070 121.223 -0.339 0.000 2.360 111 L HA 0.830 5.077 4.340 -0.156 0.000 0.271 111 L C 0.381 177.048 176.870 -0.339 0.000 1.057 111 L CA -0.764 53.891 54.840 -0.308 0.000 0.803 111 L CB 1.969 43.827 42.059 -0.335 0.000 1.207 111 L HN 0.977 nan 8.230 nan 0.000 0.445 112 G N 0.824 109.372 108.800 -0.419 0.000 2.605 112 G HA2 0.781 4.648 3.960 -0.156 0.000 0.296 112 G HA3 0.781 4.648 3.960 -0.156 0.000 0.296 112 G C -1.648 172.716 174.900 -0.893 0.000 1.304 112 G CA -0.359 44.496 45.100 -0.408 0.000 0.941 112 G HN 0.306 nan 8.290 nan 0.000 0.475 113 F N -0.459 119.381 119.950 -0.183 0.000 2.613 113 F HA 0.490 4.923 4.527 -0.157 0.000 0.310 113 F C 0.158 175.941 175.800 -0.027 0.000 1.085 113 F CA -1.162 56.707 58.000 -0.218 0.000 0.945 113 F CB 1.711 40.334 39.000 -0.628 0.000 1.298 113 F HN 0.133 nan 8.300 nan 0.000 0.455 123 T N -1.515 113.070 114.554 0.052 0.000 3.040 123 T HA 0.358 4.614 4.350 -0.156 0.000 0.252 123 T C 0.716 175.470 174.700 0.090 0.000 1.064 123 T CA 0.857 62.995 62.100 0.064 0.000 1.110 123 T CB -0.108 68.791 68.868 0.051 0.000 0.921 123 T HN 2.459 nan 8.240 nan 0.000 0.480 124 C N 0.565 119.923 119.300 0.097 0.000 2.752 124 C HA 0.818 5.185 4.460 -0.156 0.000 0.360 124 C C -0.711 174.362 174.990 0.139 0.000 1.081 124 C CA -0.750 58.347 59.018 0.133 0.000 1.272 124 C CB 0.713 28.540 27.740 0.144 0.000 1.754 124 C HN 0.331 nan 8.230 nan 0.000 0.483 125 T N 1.965 116.622 114.554 0.172 0.000 2.933 125 T HA 0.651 4.907 4.350 -0.156 0.000 0.305 125 T C -1.807 173.038 174.700 0.242 0.000 1.092 125 T CA -0.110 62.091 62.100 0.168 0.000 1.008 125 T CB 1.548 70.466 68.868 0.083 0.000 1.102 125 T HN 0.984 nan 8.240 nan 0.000 0.469 126 Y N 3.105 123.435 120.300 0.050 0.000 2.393 126 Y HA 0.658 5.114 4.550 -0.157 0.000 0.341 126 Y C -0.196 175.698 175.900 -0.011 0.000 0.988 126 Y CA -0.726 57.344 58.100 -0.050 0.000 1.078 126 Y CB 1.895 40.209 38.460 -0.243 0.000 1.203 126 Y HN 0.547 nan 8.280 nan 0.000 0.453 127 S N 8.175 123.463 115.700 -0.687 0.000 2.423 127 S HA 0.364 4.740 4.470 -0.156 0.000 0.317 127 S C -2.088 171.951 174.600 -0.935 0.000 1.065 127 S CA -1.734 56.139 58.200 -0.544 0.000 1.111 127 S CB 0.852 63.947 63.200 -0.174 0.000 0.968 127 S HN 0.657 nan 8.310 nan 0.000 0.474 128 P HA -0.075 nan 4.420 nan 0.000 0.215 128 P C 1.436 178.638 177.300 -0.163 0.000 1.153 128 P CA 1.347 64.293 63.100 -0.257 0.000 0.853 128 P CB 0.079 31.794 31.700 0.026 0.000 0.788 129 A N -0.676 122.063 122.820 -0.135 0.000 1.908 129 A HA -0.162 4.064 4.320 -0.156 0.000 0.218 129 A C 2.071 179.612 177.584 -0.073 0.000 1.181 129 A CA 1.589 53.580 52.037 -0.076 0.000 0.627 129 A CB -1.592 17.372 19.000 -0.061 0.000 0.818 129 A HN 0.171 nan 8.150 nan 0.000 0.445 130 L N -1.075 120.081 121.223 -0.111 0.000 2.567 130 L HA 0.099 4.346 4.340 -0.156 0.000 0.225 130 L C 0.889 177.702 176.870 -0.094 0.000 1.119 130 L CA 0.290 55.087 54.840 -0.072 0.000 0.871 130 L CB -0.453 41.596 42.059 -0.016 0.000 1.036 130 L HN 0.649 nan 8.230 nan 0.000 0.459 131 N N 1.896 120.498 118.700 -0.164 0.000 2.705 131 N HA -0.243 4.403 4.740 -0.156 0.000 0.255 131 N C -0.110 175.368 175.510 -0.053 0.000 1.008 131 N CA 0.459 53.468 53.050 -0.070 0.000 0.742 131 N CB -0.326 38.220 38.487 0.099 0.000 0.906 131 N HN 0.347 nan 8.380 nan 0.000 0.541 132 K N 1.421 121.636 120.400 -0.308 0.000 2.535 132 K HA 0.336 4.562 4.320 -0.156 0.000 0.250 132 K C -0.815 175.636 176.600 -0.248 0.000 0.948 132 K CA -0.768 55.384 56.287 -0.224 0.000 0.796 132 K CB 1.144 33.476 32.500 -0.280 0.000 1.216 132 K HN 0.177 nan 8.250 nan 0.000 0.432 133 M N 4.466 124.005 119.600 -0.100 0.000 2.233 133 M HA 0.436 4.823 4.480 -0.156 0.000 0.355 133 M C -1.776 174.364 176.300 -0.267 0.000 1.191 133 M CA 0.011 55.297 55.300 -0.023 0.000 1.101 133 M CB 0.415 33.061 32.600 0.076 0.000 1.592 133 M HN 0.466 nan 8.290 nan 0.000 0.461 134 F N 4.453 124.396 119.950 -0.010 0.000 2.449 134 F HA 0.645 5.080 4.527 -0.153 0.000 0.342 134 F C -0.145 175.657 175.800 0.003 0.000 1.127 134 F CA -0.508 57.479 58.000 -0.021 0.000 0.975 134 F CB 1.634 40.618 39.000 -0.027 0.000 1.146 134 F HN 0.679 nan 8.300 nan 0.000 0.444 135 C N 2.903 122.274 119.300 0.119 0.000 3.173 135 C HA 0.523 4.889 4.460 -0.156 0.000 0.310 135 C C -0.874 174.172 174.990 0.092 0.000 1.306 135 C CA -0.528 58.554 59.018 0.108 0.000 1.426 135 C CB 1.891 29.694 27.740 0.104 0.000 1.800 135 C HN 0.886 nan 8.230 nan 0.000 0.470 136 Q N 1.800 121.661 119.800 0.101 0.000 2.259 136 Q HA 0.406 4.652 4.340 -0.156 0.000 0.246 136 Q C -0.385 175.676 176.000 0.102 0.000 0.920 136 Q CA -0.322 55.534 55.803 0.089 0.000 0.895 136 Q CB 1.403 30.187 28.738 0.077 0.000 1.220 136 Q HN 0.730 nan 8.270 nan 0.000 0.439 137 L N 1.789 123.062 121.223 0.083 0.000 2.578 137 L HA -0.052 4.194 4.340 -0.156 0.000 0.279 137 L C 0.547 177.464 176.870 0.079 0.000 1.227 137 L CA 1.048 55.934 54.840 0.076 0.000 0.900 137 L CB 0.095 42.170 42.059 0.027 0.000 1.144 137 L HN 1.032 nan 8.230 nan 0.000 0.496 138 A N 2.488 125.366 122.820 0.096 0.000 3.396 138 A HA -0.194 4.033 4.320 -0.156 0.000 0.267 138 A C 0.592 178.227 177.584 0.084 0.000 1.139 138 A CA 1.238 53.323 52.037 0.080 0.000 1.115 138 A CB -1.643 17.388 19.000 0.052 0.000 1.133 138 A HN 0.629 nan 8.150 nan 0.000 0.920 139 K N 0.960 121.420 120.400 0.101 0.000 2.126 139 K HA 0.465 4.691 4.320 -0.156 0.000 0.257 139 K C 0.298 176.954 176.600 0.092 0.000 1.007 139 K CA 0.049 56.384 56.287 0.081 0.000 0.928 139 K CB 0.196 32.742 32.500 0.077 0.000 1.013 139 K HN 0.348 nan 8.250 nan 0.000 0.473 140 T N 1.044 115.614 114.554 0.028 0.000 2.829 140 T HA -0.020 4.237 4.350 -0.156 0.000 0.293 140 T C 0.096 174.825 174.700 0.048 0.000 0.970 140 T CA 0.016 62.097 62.100 -0.032 0.000 1.168 140 T CB -0.140 68.593 68.868 -0.225 0.000 0.911 140 T HN 0.473 nan 8.240 nan 0.000 0.535 141 C N 8.489 127.882 119.300 0.154 0.000 2.301 141 C HA 0.482 4.849 4.460 -0.156 0.000 0.313 141 C C -2.590 172.572 174.990 0.286 0.000 1.121 141 C CA -2.433 56.745 59.018 0.268 0.000 1.507 141 C CB -0.476 27.547 27.740 0.472 0.000 1.975 141 C HN 0.584 nan 8.230 nan 0.000 0.425 142 P HA 0.280 nan 4.420 nan 0.000 0.276 142 P C -0.786 176.623 177.300 0.182 0.000 1.243 142 P CA 0.169 63.420 63.100 0.251 0.000 0.768 142 P CB 0.917 32.736 31.700 0.198 0.000 0.856 143 V N 4.971 124.974 119.914 0.148 0.000 2.487 143 V HA 0.276 4.302 4.120 -0.156 0.000 0.298 143 V C 0.147 176.186 176.094 -0.091 0.000 1.028 143 V CA -0.548 61.737 62.300 -0.025 0.000 0.860 143 V CB 1.571 33.536 31.823 0.236 0.000 0.991 143 V HN 0.445 nan 8.190 nan 0.000 0.427 144 Q N 4.480 124.137 119.800 -0.238 0.000 2.241 144 Q HA 0.658 4.904 4.340 -0.156 0.000 0.254 144 Q C -1.155 174.813 176.000 -0.054 0.000 0.917 144 Q CA -0.480 55.239 55.803 -0.139 0.000 0.919 144 Q CB 2.193 30.917 28.738 -0.023 0.000 1.237 144 Q HN 0.601 nan 8.270 nan 0.000 0.434 145 L N 2.132 123.335 121.223 -0.034 0.000 2.282 145 L HA 0.493 4.740 4.340 -0.156 0.000 0.288 145 L C -1.039 175.847 176.870 0.028 0.000 1.033 145 L CA -0.642 54.305 54.840 0.178 0.000 0.807 145 L CB 0.568 42.843 42.059 0.359 0.000 1.209 145 L HN 0.523 nan 8.230 nan 0.000 0.423 146 W N 3.637 124.990 121.300 0.088 0.000 2.587 146 W HA 0.647 5.213 4.660 -0.157 0.000 0.324 146 W C -0.482 176.129 176.519 0.153 0.000 1.040 146 W CA -0.714 56.676 57.345 0.075 0.000 1.222 146 W CB 2.002 31.451 29.460 -0.018 0.000 1.381 146 W HN 0.221 nan 8.180 nan 0.000 0.483 147 V N -0.646 119.470 119.914 0.337 0.000 2.962 147 V HA 0.534 4.561 4.120 -0.156 0.000 0.313 147 V C -0.093 176.129 176.094 0.213 0.000 1.099 147 V CA -0.798 61.660 62.300 0.265 0.000 0.971 147 V CB 2.509 34.429 31.823 0.162 0.000 1.028 147 V HN 0.522 nan 8.190 nan 0.000 0.430 148 D N 1.147 121.654 120.400 0.178 0.000 2.305 148 D HA 0.192 4.738 4.640 -0.156 0.000 0.206 148 D C 0.568 176.941 176.300 0.122 0.000 0.974 148 D CA 0.991 55.071 54.000 0.134 0.000 0.871 148 D CB 0.680 41.535 40.800 0.093 0.000 0.947 148 D HN 0.660 nan 8.370 nan 0.000 0.516 149 S N -0.964 114.830 115.700 0.157 0.000 2.564 149 S HA 0.349 4.726 4.470 -0.156 0.000 0.274 149 S C -0.532 174.162 174.600 0.157 0.000 1.124 149 S CA -0.811 57.490 58.200 0.168 0.000 0.869 149 S CB 2.319 65.635 63.200 0.195 0.000 1.105 149 S HN -0.137 nan 8.310 nan 0.000 0.472 150 T N 4.420 119.027 114.554 0.088 0.000 2.817 150 T HA 0.261 4.518 4.350 -0.156 0.000 0.295 150 T C -2.330 172.235 174.700 -0.225 0.000 0.958 150 T CA -0.510 61.575 62.100 -0.024 0.000 1.157 150 T CB -0.258 68.620 68.868 0.016 0.000 0.898 150 T HN 0.268 nan 8.240 nan 0.000 0.536 151 P HA 0.208 nan 4.420 nan 0.000 0.272 151 P C -2.202 174.800 177.300 -0.496 0.000 1.230 151 P CA -1.399 61.098 63.100 -1.005 0.000 0.788 151 P CB -0.339 30.735 31.700 -1.043 0.000 0.949 152 P HA 0.184 nan 4.420 nan 0.000 0.272 152 P C -2.526 174.704 177.300 -0.115 0.000 1.240 152 P CA -1.420 61.584 63.100 -0.159 0.000 0.791 152 P CB -1.052 30.596 31.700 -0.087 0.000 0.978 153 P HA 0.066 nan 4.420 nan 0.000 0.262 153 P C 0.968 178.245 177.300 -0.038 0.000 1.182 153 P CA 1.362 64.441 63.100 -0.036 0.000 0.761 153 P CB -0.274 31.413 31.700 -0.022 0.000 0.795 154 G N 1.443 110.227 108.800 -0.028 0.000 2.141 154 G HA2 -0.226 3.641 3.960 -0.156 0.000 0.242 154 G HA3 -0.226 3.641 3.960 -0.156 0.000 0.242 154 G C 0.367 175.245 174.900 -0.037 0.000 0.982 154 G CA -0.027 45.056 45.100 -0.027 0.000 0.662 154 G HN 0.593 nan 8.290 nan 0.000 0.527 155 T N 0.752 115.273 114.554 -0.054 0.000 2.940 155 T HA 0.471 4.727 4.350 -0.156 0.000 0.309 155 T C 0.807 175.493 174.700 -0.023 0.000 1.056 155 T CA 0.454 62.500 62.100 -0.089 0.000 1.137 155 T CB 0.725 69.460 68.868 -0.221 0.000 0.976 155 T HN 0.530 nan 8.240 nan 0.000 0.547 156 R N 0.919 121.391 120.500 -0.046 0.000 2.854 156 R HA 0.712 4.959 4.340 -0.156 0.000 0.271 156 R C -1.387 174.898 176.300 -0.026 0.000 0.994 156 R CA -0.880 55.209 56.100 -0.019 0.000 0.945 156 R CB 1.914 32.199 30.300 -0.026 0.000 1.194 156 R HN 0.356 nan 8.270 nan 0.000 0.476 157 V N 1.879 121.798 119.914 0.009 0.000 2.407 157 V HA 0.467 4.494 4.120 -0.156 0.000 0.291 157 V C -0.355 175.777 176.094 0.063 0.000 1.018 157 V CA -0.774 61.547 62.300 0.035 0.000 0.842 157 V CB 1.440 33.321 31.823 0.096 0.000 0.996 157 V HN 0.599 nan 8.190 nan 0.000 0.426 158 R N 3.260 123.798 120.500 0.063 0.000 2.460 158 R HA 0.840 5.087 4.340 -0.156 0.000 0.303 158 R C -0.587 175.768 176.300 0.090 0.000 0.968 158 R CA -0.349 55.790 56.100 0.065 0.000 0.889 158 R CB 1.788 32.109 30.300 0.035 0.000 1.123 158 R HN 0.820 nan 8.270 nan 0.000 0.455 159 A N 5.041 127.903 122.820 0.069 0.000 2.355 159 A HA 0.639 4.866 4.320 -0.156 0.000 0.317 159 A C -1.019 176.541 177.584 -0.040 0.000 1.094 159 A CA -0.764 51.255 52.037 -0.030 0.000 0.764 159 A CB 1.503 20.371 19.000 -0.220 0.000 1.230 159 A HN 0.811 nan 8.150 nan 0.000 0.448 160 M N 2.271 121.828 119.600 -0.071 0.000 2.470 160 M HA 0.675 5.061 4.480 -0.156 0.000 0.285 160 M C -1.157 175.080 176.300 -0.105 0.000 1.213 160 M CA -0.500 54.763 55.300 -0.063 0.000 0.901 160 M CB 2.060 34.637 32.600 -0.038 0.000 1.718 160 M HN 0.944 nan 8.290 nan 0.000 0.469 161 A N 4.558 127.313 122.820 -0.108 0.000 2.312 161 A HA 0.864 5.090 4.320 -0.156 0.000 0.326 161 A C -0.871 176.602 177.584 -0.185 0.000 1.172 161 A CA -0.736 51.212 52.037 -0.149 0.000 0.821 161 A CB 0.538 19.461 19.000 -0.128 0.000 1.166 161 A HN 0.912 nan 8.150 nan 0.000 0.493 162 I N -1.953 118.497 120.570 -0.201 0.000 2.934 162 I HA 0.650 4.727 4.170 -0.156 0.000 0.306 162 I C -1.281 174.695 176.117 -0.236 0.000 1.110 162 I CA -1.174 60.010 61.300 -0.192 0.000 1.019 162 I CB 1.515 39.472 38.000 -0.072 0.000 1.227 162 I HN 0.544 nan 8.210 nan 0.000 0.434 163 Y N 2.270 122.568 120.300 -0.004 0.000 2.411 163 Y HA 0.160 4.607 4.550 -0.171 0.000 0.333 163 Y C 1.521 177.427 175.900 0.011 0.000 1.186 163 Y CA 0.077 58.186 58.100 0.015 0.000 1.381 163 Y CB 0.846 39.345 38.460 0.065 0.000 1.273 163 Y HN 0.645 nan 8.280 nan 0.000 0.546 164 K N 1.481 121.985 120.400 0.173 0.000 2.103 164 K HA -0.094 4.133 4.320 -0.156 0.000 0.204 164 K C -0.168 176.484 176.600 0.087 0.000 1.052 164 K CA 0.856 57.195 56.287 0.087 0.000 0.945 164 K CB 0.119 32.651 32.500 0.053 0.000 0.722 164 K HN 0.731 nan 8.250 nan 0.000 0.443 165 Q N 0.890 120.761 119.800 0.118 0.000 2.296 165 Q HA 0.003 4.250 4.340 -0.156 0.000 0.262 165 Q C 1.069 177.071 176.000 0.003 0.000 0.981 165 Q CA -0.068 55.760 55.803 0.042 0.000 0.905 165 Q CB 1.583 30.338 28.738 0.029 0.000 1.186 165 Q HN 0.326 nan 8.270 nan 0.000 0.399 166 S N 2.418 118.100 115.700 -0.030 0.000 2.374 166 S HA -0.302 4.074 4.470 -0.156 0.000 0.227 166 S C 1.636 176.185 174.600 -0.084 0.000 1.037 166 S CA 1.670 59.848 58.200 -0.036 0.000 1.024 166 S CB -0.227 62.951 63.200 -0.037 0.000 0.861 166 S HN 0.794 nan 8.310 nan 0.000 0.456 167 Q N 0.728 120.407 119.800 -0.202 0.000 2.364 167 Q HA -0.145 4.102 4.340 -0.156 0.000 0.209 167 Q C 0.795 176.570 176.000 -0.376 0.000 0.977 167 Q CA 1.426 57.037 55.803 -0.321 0.000 0.885 167 Q CB -0.673 27.795 28.738 -0.451 0.000 0.941 167 Q HN 0.787 nan 8.270 nan 0.000 0.464 168 H N -0.795 118.247 119.070 -0.047 0.000 2.893 168 H HA 0.339 4.799 4.556 -0.160 0.000 0.270 168 H C 1.484 176.836 175.328 0.039 0.000 1.095 168 H CA -0.201 55.789 56.048 -0.096 0.000 1.186 168 H CB 0.311 29.886 29.762 -0.312 0.000 1.562 168 H HN 0.186 nan 8.280 nan 0.000 0.536 169 M N 0.762 120.448 119.600 0.144 0.000 2.279 169 M HA -0.110 4.277 4.480 -0.156 0.000 0.264 169 M C 2.073 178.453 176.300 0.133 0.000 1.062 169 M CA 1.815 57.209 55.300 0.157 0.000 1.099 169 M CB -0.173 32.476 32.600 0.082 0.000 1.394 169 M HN 0.202 nan 8.290 nan 0.000 0.426 170 T N -2.346 112.268 114.554 0.100 0.000 3.085 170 T HA 0.030 4.287 4.350 -0.156 0.000 0.263 170 T C 0.584 175.344 174.700 0.099 0.000 1.127 170 T CA 0.255 62.403 62.100 0.080 0.000 1.103 170 T CB -0.151 68.748 68.868 0.052 0.000 0.921 170 T HN 0.160 nan 8.240 nan 0.000 0.510 171 E N 1.865 122.157 120.200 0.153 0.000 2.316 171 E HA 0.317 4.574 4.350 -0.156 0.000 0.275 171 E C -0.351 176.373 176.600 0.207 0.000 1.029 171 E CA -0.349 56.153 56.400 0.171 0.000 0.871 171 E CB 1.801 31.594 29.700 0.154 0.000 1.022 171 E HN 0.145 nan 8.360 nan 0.000 0.418 172 V N 3.491 123.462 119.914 0.096 0.000 2.555 172 V HA 0.005 4.031 4.120 -0.156 0.000 0.286 172 V C 0.463 176.545 176.094 -0.020 0.000 1.044 172 V CA -0.440 61.854 62.300 -0.011 0.000 1.026 172 V CB 1.184 32.956 31.823 -0.084 0.000 0.981 172 V HN 0.364 nan 8.190 nan 0.000 0.480 173 V N 7.819 127.632 119.914 -0.168 0.000 2.470 173 V HA 0.406 4.432 4.120 -0.156 0.000 0.276 173 V C 0.475 176.494 176.094 -0.126 0.000 1.040 173 V CA -0.053 62.106 62.300 -0.235 0.000 1.008 173 V CB 0.167 31.737 31.823 -0.422 0.000 0.990 173 V HN 1.060 nan 8.190 nan 0.000 0.477 174 R N 4.100 124.596 120.500 -0.007 0.000 2.781 174 R HA 0.640 4.887 4.340 -0.156 0.000 0.269 174 R C -0.790 175.583 176.300 0.122 0.000 1.025 174 R CA -1.193 54.964 56.100 0.095 0.000 0.914 174 R CB 1.674 32.049 30.300 0.124 0.000 1.236 174 R HN 0.395 nan 8.270 nan 0.000 0.465 175 R N 0.466 121.058 120.500 0.154 0.000 2.694 175 R HA 0.135 4.381 4.340 -0.156 0.000 0.268 175 R C 0.492 176.886 176.300 0.156 0.000 1.061 175 R CA 0.022 56.213 56.100 0.153 0.000 1.133 175 R CB 0.417 30.808 30.300 0.153 0.000 1.020 175 R HN 0.807 nan 8.270 nan 0.000 0.475 176 C N 1.348 120.760 119.300 0.188 0.000 2.705 176 C HA 0.181 4.547 4.460 -0.156 0.000 0.382 176 C C -1.101 173.971 174.990 0.137 0.000 1.322 176 C CA -1.581 57.532 59.018 0.159 0.000 2.290 176 C CB 0.341 28.189 27.740 0.179 0.000 2.650 176 C HN 0.585 nan 8.230 nan 0.000 0.695 177 P HA -0.161 nan 4.420 nan 0.000 0.216 177 P C 1.481 178.817 177.300 0.060 0.000 1.153 177 P CA 2.262 65.403 63.100 0.069 0.000 0.858 177 P CB -0.312 31.420 31.700 0.053 0.000 0.789 178 H N -1.244 117.806 119.070 -0.032 0.000 2.321 178 H HA -0.155 4.306 4.556 -0.157 0.000 0.300 178 H C 1.905 177.174 175.328 -0.099 0.000 1.087 178 H CA 1.992 57.977 56.048 -0.105 0.000 1.319 178 H CB -0.671 28.965 29.762 -0.210 0.000 1.379 178 H HN 0.237 nan 8.280 nan 0.000 0.501 179 H N -0.740 118.373 119.070 0.071 0.000 2.428 179 H HA -0.035 4.426 4.556 -0.158 0.000 0.296 179 H C 2.255 177.569 175.328 -0.024 0.000 1.062 179 H CA 0.964 57.025 56.048 0.020 0.000 1.350 179 H CB 0.197 30.028 29.762 0.114 0.000 1.403 179 H HN 0.536 nan 8.280 nan 0.000 0.533 180 E N 1.004 121.269 120.200 0.109 0.000 2.153 180 E HA -0.137 4.120 4.350 -0.156 0.000 0.194 180 E C 1.427 178.026 176.600 -0.002 0.000 0.988 180 E CA 0.617 57.051 56.400 0.057 0.000 0.811 180 E CB 0.232 29.971 29.700 0.064 0.000 0.746 180 E HN 0.412 nan 8.360 nan 0.000 0.466 189 A N 2.034 124.484 122.820 -0.617 0.000 2.320 189 A HA 0.663 4.889 4.320 -0.156 0.000 0.287 189 A C -2.379 174.791 177.584 -0.690 0.000 1.181 189 A CA -0.978 50.315 52.037 -1.239 0.000 0.831 189 A CB -0.337 18.035 19.000 -1.046 0.000 1.102 189 A HN -0.044 nan 8.150 nan 0.000 0.513 190 P HA 0.126 nan 4.420 nan 0.000 0.268 190 P C -1.862 175.276 177.300 -0.270 0.000 1.205 190 P CA -1.044 61.811 63.100 -0.408 0.000 0.771 190 P CB 0.298 31.743 31.700 -0.425 0.000 0.858 191 P HA -0.138 nan 4.420 nan 0.000 0.225 191 P C 0.720 178.019 177.300 -0.001 0.000 1.148 191 P CA 1.357 64.417 63.100 -0.066 0.000 0.779 191 P CB 0.248 31.924 31.700 -0.040 0.000 0.780 192 Q N -1.520 118.291 119.800 0.019 0.000 2.389 192 Q HA 0.011 4.257 4.340 -0.156 0.000 0.204 192 Q C 0.915 176.983 176.000 0.113 0.000 0.944 192 Q CA 0.424 56.283 55.803 0.092 0.000 0.908 192 Q CB -0.638 28.178 28.738 0.130 0.000 1.002 192 Q HN 0.540 nan 8.270 nan 0.000 0.493 193 H N 0.449 119.415 119.070 -0.173 0.000 2.848 193 H HA -0.011 4.456 4.556 -0.148 0.000 0.317 193 H C 0.794 176.148 175.328 0.043 0.000 1.046 193 H CA -0.408 55.593 56.048 -0.077 0.000 1.470 193 H CB 1.266 30.958 29.762 -0.116 0.000 1.483 193 H HN 0.117 nan 8.280 nan 0.000 0.548 194 L N 5.238 126.565 121.223 0.173 0.000 2.027 194 L HA 0.012 4.258 4.340 -0.156 0.000 0.206 194 L C 0.530 177.449 176.870 0.083 0.000 1.074 194 L CA 1.663 56.577 54.840 0.123 0.000 0.745 194 L CB 0.138 42.264 42.059 0.113 0.000 0.898 194 L HN 0.481 nan 8.230 nan 0.000 0.433 195 I N 0.834 121.446 120.570 0.070 0.000 2.336 195 I HA 0.296 4.372 4.170 -0.156 0.000 0.292 195 I C -0.001 176.226 176.117 0.182 0.000 0.991 195 I CA -0.397 60.872 61.300 -0.051 0.000 1.227 195 I CB 1.033 38.932 38.000 -0.167 0.000 1.366 195 I HN 0.110 nan 8.210 nan 0.000 0.466 196 R N 4.324 124.917 120.500 0.155 0.000 2.873 196 R HA 0.798 5.044 4.340 -0.156 0.000 0.264 196 R C -1.234 175.202 176.300 0.226 0.000 1.026 196 R CA -1.003 55.278 56.100 0.302 0.000 1.002 196 R CB 2.633 33.054 30.300 0.203 0.000 1.174 196 R HN 0.301 nan 8.270 nan 0.000 0.488 197 V N 1.690 121.710 119.914 0.177 0.000 2.495 197 V HA 0.230 4.257 4.120 -0.156 0.000 0.298 197 V C -0.215 175.901 176.094 0.036 0.000 1.031 197 V CA -0.684 61.625 62.300 0.014 0.000 0.871 197 V CB 1.596 33.346 31.823 -0.122 0.000 0.988 197 V HN 0.827 nan 8.190 nan 0.000 0.432 198 E N 2.752 122.965 120.200 0.022 0.000 2.222 198 E HA 0.691 4.948 4.350 -0.156 0.000 0.267 198 E C 0.631 177.241 176.600 0.017 0.000 0.963 198 E CA -0.332 56.094 56.400 0.043 0.000 0.837 198 E CB 1.753 31.495 29.700 0.070 0.000 1.183 198 E HN 1.009 nan 8.360 nan 0.000 0.403 199 G N 1.677 110.486 108.800 0.014 0.000 2.176 199 G HA2 -0.268 3.598 3.960 -0.156 0.000 0.252 199 G HA3 -0.268 3.598 3.960 -0.156 0.000 0.252 199 G C -0.481 174.374 174.900 -0.075 0.000 1.024 199 G CA 0.339 45.429 45.100 -0.016 0.000 0.755 199 G HN 0.648 nan 8.290 nan 0.000 0.507 200 N N -0.568 118.092 118.700 -0.067 0.000 2.336 200 N HA 0.406 5.053 4.740 -0.156 0.000 0.290 200 N C 1.001 176.476 175.510 -0.059 0.000 1.058 200 N CA -0.736 52.261 53.050 -0.088 0.000 0.865 200 N CB 1.427 39.841 38.487 -0.123 0.000 1.581 200 N HN -0.003 nan 8.380 nan 0.000 0.480 201 L N 2.023 123.211 121.223 -0.059 0.000 2.591 201 L HA 0.250 4.497 4.340 -0.156 0.000 0.228 201 L C 0.932 177.777 176.870 -0.042 0.000 1.133 201 L CA 0.359 55.174 54.840 -0.042 0.000 0.880 201 L CB 0.105 42.139 42.059 -0.041 0.000 1.033 201 L HN 0.227 nan 8.230 nan 0.000 0.450 202 R N 0.198 120.663 120.500 -0.058 0.000 2.734 202 R HA 0.287 4.533 4.340 -0.156 0.000 0.395 202 R C -0.696 175.556 176.300 -0.079 0.000 1.096 202 R CA -0.140 55.924 56.100 -0.059 0.000 1.071 202 R CB 0.688 30.950 30.300 -0.062 0.000 1.348 202 R HN -0.089 nan 8.270 nan 0.000 0.600 203 V N 1.537 121.399 119.914 -0.086 0.000 2.530 203 V HA 0.164 4.190 4.120 -0.156 0.000 0.282 203 V C 0.613 176.598 176.094 -0.181 0.000 1.048 203 V CA -0.089 62.111 62.300 -0.167 0.000 0.997 203 V CB 1.362 33.077 31.823 -0.181 0.000 0.987 203 V HN 0.198 nan 8.190 nan 0.000 0.477 204 E N 3.596 123.649 120.200 -0.245 0.000 2.171 204 E HA 0.449 4.705 4.350 -0.156 0.000 0.271 204 E C -1.635 174.769 176.600 -0.327 0.000 0.916 204 E CA -0.587 55.708 56.400 -0.176 0.000 0.774 204 E CB 1.759 31.409 29.700 -0.084 0.000 1.128 204 E HN 0.623 nan 8.360 nan 0.000 0.403 205 Y N 2.578 122.859 120.300 -0.031 0.000 2.335 205 Y HA 0.351 4.804 4.550 -0.161 0.000 0.339 205 Y C -0.156 175.763 175.900 0.031 0.000 0.987 205 Y CA -0.527 57.544 58.100 -0.050 0.000 1.140 205 Y CB 0.766 39.040 38.460 -0.310 0.000 1.173 205 Y HN 0.259 nan 8.280 nan 0.000 0.486 206 L N 3.830 125.229 121.223 0.292 0.000 2.365 206 L HA 0.528 4.774 4.340 -0.156 0.000 0.273 206 L C -1.174 175.874 176.870 0.296 0.000 1.000 206 L CA -0.840 54.129 54.840 0.214 0.000 0.819 206 L CB 2.064 44.192 42.059 0.114 0.000 1.284 206 L HN 0.515 nan 8.230 nan 0.000 0.418 207 D N 1.054 121.586 120.400 0.219 0.000 2.425 207 D HA 0.150 4.696 4.640 -0.156 0.000 0.240 207 D C -0.662 175.684 176.300 0.076 0.000 1.080 207 D CA -0.374 53.759 54.000 0.223 0.000 0.836 207 D CB 1.640 42.594 40.800 0.256 0.000 1.125 207 D HN 0.332 nan 8.370 nan 0.000 0.525 208 D N 1.180 121.597 120.400 0.028 0.000 2.417 208 D HA -0.062 4.484 4.640 -0.156 0.000 0.250 208 D C 1.454 177.621 176.300 -0.221 0.000 1.166 208 D CA 0.023 53.983 54.000 -0.067 0.000 0.881 208 D CB 0.894 41.660 40.800 -0.057 0.000 1.164 208 D HN 0.266 nan 8.370 nan 0.000 0.467 209 R N 3.234 123.607 120.500 -0.212 0.000 2.189 209 R HA -0.062 4.184 4.340 -0.156 0.000 0.223 209 R C 1.213 177.231 176.300 -0.469 0.000 1.092 209 R CA 1.382 57.294 56.100 -0.313 0.000 0.989 209 R CB -1.236 28.966 30.300 -0.162 0.000 0.876 209 R HN 0.556 nan 8.270 nan 0.000 0.457 210 N N 0.119 118.619 118.700 -0.334 0.000 2.436 210 N HA -0.008 4.639 4.740 -0.156 0.000 0.178 210 N C 1.710 177.095 175.510 -0.208 0.000 1.026 210 N CA 1.290 54.191 53.050 -0.247 0.000 0.880 210 N CB 0.321 38.746 38.487 -0.103 0.000 1.061 210 N HN 0.623 nan 8.380 nan 0.000 0.434 211 T N -2.866 111.595 114.554 -0.155 0.000 3.037 211 T HA 0.148 4.405 4.350 -0.156 0.000 0.251 211 T C 0.434 175.240 174.700 0.176 0.000 1.079 211 T CA -0.035 62.084 62.100 0.032 0.000 1.067 211 T CB -0.294 68.582 68.868 0.014 0.000 0.948 211 T HN 0.192 nan 8.240 nan 0.000 0.496 212 F N 0.461 120.408 119.950 -0.004 0.000 2.871 212 F HA -0.192 4.334 4.527 -0.002 0.000 0.326 212 F C 0.716 176.465 175.800 -0.086 0.000 0.675 212 F CA 0.152 58.147 58.000 -0.007 0.000 1.188 212 F CB -1.946 37.048 39.000 -0.010 0.000 1.567 212 F HN 0.206 nan 8.300 nan 0.000 0.325 213 R N 0.347 120.858 120.500 0.017 0.000 2.543 213 R HA 0.352 4.598 4.340 -0.156 0.000 0.277 213 R C 0.122 176.393 176.300 -0.048 0.000 1.074 213 R CA -0.149 55.887 56.100 -0.107 0.000 1.076 213 R CB 0.346 30.609 30.300 -0.063 0.000 0.993 213 R HN 0.358 nan 8.270 nan 0.000 0.459 214 H N -0.162 118.831 119.070 -0.129 0.000 2.481 214 H HA 0.312 4.788 4.556 -0.133 0.000 0.339 214 H C 0.022 175.272 175.328 -0.131 0.000 1.131 214 H CA -0.571 55.308 56.048 -0.281 0.000 1.301 214 H CB 1.502 30.786 29.762 -0.797 0.000 1.476 214 H HN 0.656 nan 8.280 nan 0.000 0.529 215 S N 1.303 117.088 115.700 0.143 0.000 2.596 215 S HA 0.505 4.882 4.470 -0.156 0.000 0.270 215 S C -1.389 173.317 174.600 0.177 0.000 1.155 215 S CA -0.943 57.330 58.200 0.121 0.000 0.827 215 S CB 1.888 65.126 63.200 0.064 0.000 1.130 215 S HN 0.436 nan 8.310 nan 0.000 0.467 216 V N 1.358 121.321 119.914 0.081 0.000 2.588 216 V HA 0.802 4.829 4.120 -0.156 0.000 0.304 216 V C -1.419 174.648 176.094 -0.046 0.000 1.042 216 V CA -0.431 61.827 62.300 -0.070 0.000 0.877 216 V CB 1.458 33.222 31.823 -0.099 0.000 0.996 216 V HN 0.971 nan 8.190 nan 0.000 0.425 217 V N 6.830 126.670 119.914 -0.122 0.000 2.604 217 V HA 0.751 4.778 4.120 -0.156 0.000 0.305 217 V C -0.289 175.748 176.094 -0.095 0.000 1.043 217 V CA -0.318 61.946 62.300 -0.060 0.000 0.888 217 V CB 2.015 33.812 31.823 -0.044 0.000 0.995 217 V HN 0.981 nan 8.190 nan 0.000 0.429 218 V N 2.450 122.330 119.914 -0.057 0.000 3.040 218 V HA 0.781 4.808 4.120 -0.156 0.000 0.312 218 V C -2.937 173.127 176.094 -0.051 0.000 1.115 218 V CA -2.984 59.269 62.300 -0.078 0.000 0.998 218 V CB 2.058 33.816 31.823 -0.108 0.000 1.042 218 V HN 0.663 nan 8.190 nan 0.000 0.433 219 P HA 0.171 nan 4.420 nan 0.000 0.268 219 P C -1.154 176.122 177.300 -0.039 0.000 1.205 219 P CA 0.180 63.255 63.100 -0.041 0.000 0.771 219 P CB 0.028 31.693 31.700 -0.059 0.000 0.858 220 Y N 2.527 122.763 120.300 -0.107 0.000 2.442 220 Y HA 0.112 4.568 4.550 -0.157 0.000 0.330 220 Y C 0.260 176.092 175.900 -0.113 0.000 1.129 220 Y CA 0.497 58.525 58.100 -0.119 0.000 1.365 220 Y CB 0.382 38.752 38.460 -0.149 0.000 1.233 220 Y HN 0.373 nan 8.280 nan 0.000 0.529 221 E N 8.147 127.803 120.200 -0.906 0.000 2.222 221 E HA 0.338 4.595 4.350 -0.156 0.000 0.267 221 E C -2.571 173.414 176.600 -1.024 0.000 0.884 221 E CA -2.414 53.564 56.400 -0.704 0.000 0.764 221 E CB 1.646 31.103 29.700 -0.405 0.000 1.169 221 E HN 0.487 nan 8.360 nan 0.000 0.413 222 P HA 0.090 nan 4.420 nan 0.000 0.271 222 P C -2.539 174.594 177.300 -0.278 0.000 1.233 222 P CA -1.133 61.787 63.100 -0.300 0.000 0.789 222 P CB -0.253 31.398 31.700 -0.082 0.000 0.951 223 P HA -0.007 nan 4.420 nan 0.000 0.265 223 P C -0.128 177.073 177.300 -0.165 0.000 1.187 223 P CA 0.363 63.337 63.100 -0.211 0.000 0.766 223 P CB 0.216 31.794 31.700 -0.203 0.000 0.820 224 E N 0.702 120.805 120.200 -0.162 0.000 2.418 224 E HA 0.037 4.294 4.350 -0.156 0.000 0.261 224 E C 0.430 176.972 176.600 -0.096 0.000 1.070 224 E CA -0.481 55.846 56.400 -0.122 0.000 0.931 224 E CB 0.147 29.778 29.700 -0.116 0.000 0.954 224 E HN 0.252 nan 8.360 nan 0.000 0.439 225 V N 2.041 121.911 119.914 -0.074 0.000 2.681 225 V HA 0.268 4.294 4.120 -0.156 0.000 0.306 225 V C 1.747 177.810 176.094 -0.052 0.000 1.077 225 V CA 1.800 64.067 62.300 -0.055 0.000 1.224 225 V CB -0.033 31.764 31.823 -0.043 0.000 0.879 225 V HN 1.165 nan 8.190 nan 0.000 0.494 226 G N 3.622 112.396 108.800 -0.044 0.000 2.157 226 G HA2 -0.202 3.664 3.960 -0.156 0.000 0.248 226 G HA3 -0.202 3.664 3.960 -0.156 0.000 0.248 226 G C 0.155 175.028 174.900 -0.046 0.000 0.979 226 G CA 0.130 45.208 45.100 -0.036 0.000 0.650 226 G HN 0.858 nan 8.290 nan 0.000 0.529 227 S N -0.651 115.006 115.700 -0.072 0.000 2.599 227 S HA 0.632 5.008 4.470 -0.156 0.000 0.287 227 S C -0.093 174.422 174.600 -0.142 0.000 1.105 227 S CA -0.581 57.555 58.200 -0.108 0.000 0.899 227 S CB 1.901 65.016 63.200 -0.143 0.000 1.100 227 S HN 0.098 nan 8.310 nan 0.000 0.482 228 D N 0.600 120.874 120.400 -0.211 0.000 2.379 228 D HA 0.196 4.742 4.640 -0.156 0.000 0.208 228 D C 0.543 176.449 176.300 -0.656 0.000 1.065 228 D CA 0.418 54.251 54.000 -0.279 0.000 0.848 228 D CB 0.243 40.988 40.800 -0.092 0.000 0.949 228 D HN 0.603 nan 8.370 nan 0.000 0.509 229 C N -1.541 117.313 119.300 -0.743 0.000 3.291 229 C HA 0.755 5.121 4.460 -0.156 0.000 0.316 229 C C -0.226 174.456 174.990 -0.513 0.000 1.391 229 C CA -0.737 57.717 59.018 -0.940 0.000 1.394 229 C CB 1.473 28.131 27.740 -1.804 0.000 1.744 229 C HN -0.044 nan 8.230 nan 0.000 0.461 230 T N 2.223 116.530 114.554 -0.411 0.000 2.771 230 T HA 0.596 4.853 4.350 -0.156 0.000 0.281 230 T C -0.074 174.475 174.700 -0.252 0.000 0.982 230 T CA 0.149 62.065 62.100 -0.307 0.000 0.978 230 T CB 1.152 69.835 68.868 -0.309 0.000 0.930 230 T HN 0.860 nan 8.240 nan 0.000 0.447 231 T N 4.160 118.566 114.554 -0.247 0.000 2.794 231 T HA 0.594 4.850 4.350 -0.156 0.000 0.280 231 T C 0.014 174.549 174.700 -0.273 0.000 0.987 231 T CA -0.475 61.499 62.100 -0.210 0.000 0.993 231 T CB 0.530 69.295 68.868 -0.172 0.000 0.939 231 T HN 0.406 nan 8.240 nan 0.000 0.449 232 I N 2.383 122.820 120.570 -0.221 0.000 2.474 232 I HA 0.311 4.388 4.170 -0.156 0.000 0.294 232 I C 0.013 175.965 176.117 -0.276 0.000 1.005 232 I CA -0.862 60.224 61.300 -0.357 0.000 1.113 232 I CB 1.563 39.294 38.000 -0.449 0.000 1.289 232 I HN 0.645 nan 8.210 nan 0.000 0.436 233 H N 5.705 124.585 119.070 -0.316 0.000 2.741 233 H HA 0.306 4.768 4.556 -0.157 0.000 0.282 233 H C -1.160 174.027 175.328 -0.235 0.000 1.122 233 H CA -0.616 55.326 56.048 -0.177 0.000 1.293 233 H CB 0.521 30.230 29.762 -0.089 0.000 1.415 233 H HN 0.389 nan 8.280 nan 0.000 0.472 234 Y N 1.799 122.202 120.300 0.173 0.000 2.335 234 Y HA 0.170 4.628 4.550 -0.154 0.000 0.323 234 Y C 0.499 176.427 175.900 0.047 0.000 1.224 234 Y CA -0.629 57.508 58.100 0.061 0.000 1.241 234 Y CB 0.835 39.314 38.460 0.032 0.000 1.235 234 Y HN 0.613 nan 8.280 nan 0.000 0.492 235 N N 1.178 119.953 118.700 0.125 0.000 2.296 235 N HA 0.253 4.900 4.740 -0.156 0.000 0.294 235 N C -1.849 173.631 175.510 -0.050 0.000 1.033 235 N CA -0.888 52.222 53.050 0.100 0.000 0.839 235 N CB 1.342 39.885 38.487 0.093 0.000 1.395 235 N HN 0.460 nan 8.380 nan 0.000 0.479 236 Y N 1.223 121.598 120.300 0.126 0.000 2.331 236 Y HA 0.329 4.783 4.550 -0.159 0.000 0.338 236 Y C 1.161 177.078 175.900 0.028 0.000 0.992 236 Y CA -0.647 57.502 58.100 0.081 0.000 1.121 236 Y CB 1.380 39.881 38.460 0.069 0.000 1.184 236 Y HN 0.355 nan 8.280 nan 0.000 0.469 237 M N 1.832 121.500 119.600 0.113 0.000 2.356 237 M HA 0.226 4.612 4.480 -0.156 0.000 0.262 237 M C -0.719 175.484 176.300 -0.161 0.000 1.097 237 M CA 0.129 55.423 55.300 -0.009 0.000 0.991 237 M CB -0.419 32.182 32.600 0.003 0.000 1.450 237 M HN 0.532 nan 8.290 nan 0.000 0.495 238 C N 0.556 119.808 119.300 -0.080 0.000 2.985 238 C HA 0.488 4.854 4.460 -0.156 0.000 0.314 238 C C 0.088 175.076 174.990 -0.004 0.000 1.215 238 C CA -1.212 57.725 59.018 -0.135 0.000 1.414 238 C CB 2.122 29.881 27.740 0.032 0.000 1.842 238 C HN 0.371 nan 8.230 nan 0.000 0.477 239 N N 1.060 119.780 118.700 0.034 0.000 2.503 239 N HA 0.142 4.789 4.740 -0.156 0.000 0.267 239 N C 0.967 176.516 175.510 0.064 0.000 1.214 239 N CA 0.088 53.175 53.050 0.061 0.000 0.959 239 N CB 1.459 40.000 38.487 0.089 0.000 1.142 239 N HN 0.668 nan 8.380 nan 0.000 0.455 240 S N 0.399 116.122 115.700 0.038 0.000 2.400 240 S HA -0.151 4.225 4.470 -0.156 0.000 0.232 240 S C 1.783 176.415 174.600 0.054 0.000 1.025 240 S CA 1.433 59.655 58.200 0.036 0.000 0.993 240 S CB -0.122 63.082 63.200 0.008 0.000 0.808 240 S HN 0.761 nan 8.310 nan 0.000 0.478 241 S N -0.311 115.422 115.700 0.055 0.000 2.603 241 S HA 0.090 4.467 4.470 -0.156 0.000 0.220 241 S C 0.598 175.231 174.600 0.056 0.000 0.967 241 S CA -0.340 57.889 58.200 0.049 0.000 0.920 241 S CB -0.821 62.406 63.200 0.044 0.000 0.773 241 S HN 0.386 nan 8.310 nan 0.000 0.529 242 C N 4.759 124.109 119.300 0.085 0.000 2.648 242 C HA 0.296 4.663 4.460 -0.156 0.000 0.406 242 C C 0.755 175.786 174.990 0.069 0.000 1.406 242 C CA -0.523 58.555 59.018 0.101 0.000 1.610 242 C CB -1.548 26.299 27.740 0.178 0.000 2.451 242 C HN 0.540 nan 8.230 nan 0.000 0.608 243 M N 2.876 122.500 119.600 0.040 0.000 2.242 243 M HA 0.296 4.682 4.480 -0.156 0.000 0.344 243 M C 1.365 177.683 176.300 0.030 0.000 1.140 243 M CA 0.529 55.842 55.300 0.022 0.000 1.160 243 M CB -0.297 32.306 32.600 0.004 0.000 1.491 243 M HN 1.019 nan 8.290 nan 0.000 0.459 244 G N 1.478 110.289 108.800 0.019 0.000 2.179 244 G HA2 -0.177 3.690 3.960 -0.156 0.000 0.260 244 G HA3 -0.177 3.690 3.960 -0.156 0.000 0.260 244 G C 0.404 175.334 174.900 0.050 0.000 0.977 244 G CA 0.519 45.635 45.100 0.026 0.000 0.641 244 G HN 1.100 nan 8.290 nan 0.000 0.533 245 G N -1.185 107.654 108.800 0.065 0.000 3.324 245 G HA2 0.530 4.397 3.960 -0.156 0.000 0.188 245 G HA3 0.530 4.397 3.960 -0.156 0.000 0.188 245 G C 1.202 176.180 174.900 0.131 0.000 1.384 245 G CA 0.395 45.559 45.100 0.106 0.000 0.841 245 G HN 0.232 nan 8.290 nan 0.000 0.758 246 M N 0.629 120.328 119.600 0.164 0.000 2.374 246 M HA 0.065 4.452 4.480 -0.156 0.000 0.264 246 M C 0.506 176.863 176.300 0.096 0.000 1.067 246 M CA 0.663 56.106 55.300 0.238 0.000 1.103 246 M CB -0.178 32.541 32.600 0.199 0.000 1.402 246 M HN 0.387 nan 8.290 nan 0.000 0.444 247 N N 1.486 120.210 118.700 0.039 0.000 2.735 247 N HA -0.206 4.440 4.740 -0.156 0.000 0.248 247 N C -0.207 175.294 175.510 -0.014 0.000 1.083 247 N CA 1.070 54.110 53.050 -0.016 0.000 0.703 247 N CB -1.087 37.346 38.487 -0.090 0.000 1.005 247 N HN 0.502 nan 8.380 nan 0.000 0.550 248 R N -3.542 116.971 120.500 0.022 0.000 3.922 248 R HA -0.201 4.045 4.340 -0.156 0.000 0.447 248 R C -0.049 176.269 176.300 0.031 0.000 1.035 248 R CA 1.345 57.459 56.100 0.024 0.000 1.289 248 R CB -1.838 28.470 30.300 0.015 0.000 1.906 248 R HN 0.312 nan 8.270 nan 0.000 0.540 249 S N 1.449 117.169 115.700 0.034 0.000 2.528 249 S HA 0.349 4.726 4.470 -0.156 0.000 0.277 249 S C -2.164 172.521 174.600 0.142 0.000 1.297 249 S CA -1.328 56.907 58.200 0.059 0.000 1.052 249 S CB 0.903 64.066 63.200 -0.061 0.000 0.917 249 S HN -0.057 nan 8.310 nan 0.000 0.492 250 P HA 0.261 nan 4.420 nan 0.000 0.268 250 P C -0.606 176.753 177.300 0.098 0.000 1.205 250 P CA -0.199 62.938 63.100 0.062 0.000 0.771 250 P CB 0.242 31.958 31.700 0.027 0.000 0.858 251 I N -0.533 120.025 120.570 -0.020 0.000 2.797 251 I HA 0.584 4.661 4.170 -0.156 0.000 0.307 251 I C -1.004 175.031 176.117 -0.137 0.000 1.033 251 I CA -1.300 59.939 61.300 -0.101 0.000 1.071 251 I CB 1.680 39.556 38.000 -0.207 0.000 1.255 251 I HN 0.032 nan 8.210 nan 0.000 0.445 252 L N 2.858 123.988 121.223 -0.155 0.000 2.334 252 L HA 0.529 4.775 4.340 -0.156 0.000 0.276 252 L C -0.240 176.459 176.870 -0.285 0.000 1.014 252 L CA -0.601 54.117 54.840 -0.202 0.000 0.815 252 L CB 1.972 43.955 42.059 -0.126 0.000 1.268 252 L HN 0.658 nan 8.230 nan 0.000 0.428 253 T N 3.842 118.088 114.554 -0.515 0.000 2.767 253 T HA 0.497 4.754 4.350 -0.156 0.000 0.288 253 T C -0.060 174.374 174.700 -0.444 0.000 0.963 253 T CA -0.333 61.434 62.100 -0.555 0.000 1.019 253 T CB 0.918 69.249 68.868 -0.894 0.000 0.923 253 T HN 0.176 nan 8.240 nan 0.000 0.468 254 I N 4.703 125.149 120.570 -0.207 0.000 2.339 254 I HA 0.376 4.453 4.170 -0.156 0.000 0.290 254 I C -0.252 175.874 176.117 0.015 0.000 0.994 254 I CA -0.917 60.347 61.300 -0.060 0.000 1.191 254 I CB 1.116 39.104 38.000 -0.021 0.000 1.343 254 I HN 0.445 nan 8.210 nan 0.000 0.458 255 I N 6.129 126.783 120.570 0.141 0.000 2.339 255 I HA 0.302 4.378 4.170 -0.156 0.000 0.290 255 I C 0.464 176.767 176.117 0.309 0.000 0.994 255 I CA -0.289 61.160 61.300 0.249 0.000 1.191 255 I CB 1.483 39.728 38.000 0.408 0.000 1.343 255 I HN 0.564 nan 8.210 nan 0.000 0.458 256 T N 4.198 118.861 114.554 0.182 0.000 2.829 256 T HA 0.621 4.877 4.350 -0.156 0.000 0.280 256 T C -0.561 174.103 174.700 -0.061 0.000 0.999 256 T CA -0.769 61.396 62.100 0.108 0.000 0.983 256 T CB 2.240 71.154 68.868 0.077 0.000 0.968 256 T HN 0.253 nan 8.240 nan 0.000 0.446 257 L N 2.434 123.494 121.223 -0.272 0.000 2.276 257 L HA 0.547 4.794 4.340 -0.156 0.000 0.286 257 L C -0.225 176.534 176.870 -0.185 0.000 1.061 257 L CA 0.146 54.745 54.840 -0.402 0.000 0.807 257 L CB 0.550 42.119 42.059 -0.817 0.000 1.177 257 L HN 0.799 nan 8.230 nan 0.000 0.429 258 E N 2.093 122.210 120.200 -0.139 0.000 2.317 258 E HA 0.325 4.582 4.350 -0.156 0.000 0.270 258 E C -1.286 175.264 176.600 -0.084 0.000 0.885 258 E CA -0.911 55.446 56.400 -0.072 0.000 0.760 258 E CB 1.693 31.370 29.700 -0.038 0.000 1.227 258 E HN 0.672 nan 8.360 nan 0.000 0.434 259 D N 0.216 120.584 120.400 -0.052 0.000 2.414 259 D HA -0.037 4.509 4.640 -0.156 0.000 0.251 259 D C 1.025 177.302 176.300 -0.039 0.000 1.252 259 D CA -0.271 53.697 54.000 -0.054 0.000 0.999 259 D CB 0.509 41.294 40.800 -0.025 0.000 1.093 259 D HN 0.344 nan 8.370 nan 0.000 0.515 260 S N -0.922 114.757 115.700 -0.034 0.000 2.442 260 S HA -0.196 4.181 4.470 -0.156 0.000 0.236 260 S C 1.613 176.203 174.600 -0.017 0.000 1.007 260 S CA 1.095 59.280 58.200 -0.025 0.000 0.965 260 S CB -0.930 62.256 63.200 -0.023 0.000 0.773 260 S HN 0.565 nan 8.310 nan 0.000 0.504 261 S N -0.087 115.606 115.700 -0.013 0.000 2.575 261 S HA 0.516 4.893 4.470 -0.156 0.000 0.215 261 S C 1.543 176.138 174.600 -0.008 0.000 0.966 261 S CA 0.265 58.460 58.200 -0.008 0.000 0.911 261 S CB -0.209 62.989 63.200 -0.004 0.000 0.780 261 S HN 1.394 nan 8.310 nan 0.000 0.514 262 G N 1.530 110.324 108.800 -0.010 0.000 2.176 262 G HA2 -0.223 3.644 3.960 -0.156 0.000 0.232 262 G HA3 -0.223 3.644 3.960 -0.156 0.000 0.232 262 G C -0.194 174.705 174.900 -0.003 0.000 0.986 262 G CA -0.293 44.802 45.100 -0.008 0.000 0.643 262 G HN 0.494 nan 8.290 nan 0.000 0.522 263 N N 0.365 119.066 118.700 0.002 0.000 2.492 263 N HA 0.312 4.959 4.740 -0.156 0.000 0.260 263 N C 0.359 175.885 175.510 0.027 0.000 1.215 263 N CA -0.241 52.817 53.050 0.014 0.000 0.923 263 N CB 1.432 39.933 38.487 0.023 0.000 1.092 263 N HN 0.360 nan 8.380 nan 0.000 0.448 264 L N 2.730 123.978 121.223 0.041 0.000 2.462 264 L HA 0.038 4.285 4.340 -0.156 0.000 0.272 264 L C 0.739 177.705 176.870 0.159 0.000 1.166 264 L CA 0.568 55.456 54.840 0.081 0.000 0.880 264 L CB 0.117 42.212 42.059 0.059 0.000 1.142 264 L HN 0.546 nan 8.230 nan 0.000 0.473 265 L N 4.598 125.902 121.223 0.135 0.000 2.500 265 L HA 0.505 4.752 4.340 -0.156 0.000 0.219 265 L C 0.933 177.905 176.870 0.169 0.000 1.057 265 L CA 0.327 55.266 54.840 0.165 0.000 0.854 265 L CB 0.000 42.091 42.059 0.053 0.000 1.078 265 L HN 0.802 nan 8.230 nan 0.000 0.480 266 G N 0.084 108.982 108.800 0.163 0.000 2.632 266 G HA2 0.551 4.417 3.960 -0.156 0.000 0.292 266 G HA3 0.551 4.417 3.960 -0.156 0.000 0.292 266 G C -1.909 173.223 174.900 0.387 0.000 1.465 266 G CA -0.516 44.742 45.100 0.263 0.000 0.824 266 G HN -0.079 nan 8.290 nan 0.000 0.509 267 R N 0.686 121.512 120.500 0.543 0.000 2.584 267 R HA 0.525 4.771 4.340 -0.156 0.000 0.276 267 R C -1.580 174.940 176.300 0.366 0.000 1.046 267 R CA -0.746 55.627 56.100 0.455 0.000 0.906 267 R CB 1.579 32.058 30.300 0.299 0.000 1.215 267 R HN 0.587 nan 8.270 nan 0.000 0.449 268 N N 0.515 119.405 118.700 0.317 0.000 2.571 268 N HA 0.459 5.105 4.740 -0.156 0.000 0.273 268 N C -1.633 174.000 175.510 0.204 0.000 1.340 268 N CA -0.541 52.611 53.050 0.170 0.000 0.789 268 N CB 2.382 40.860 38.487 -0.015 0.000 1.514 268 N HN 0.718 nan 8.380 nan 0.000 0.499 269 S N -0.513 115.313 115.700 0.210 0.000 2.596 269 S HA 0.845 5.221 4.470 -0.156 0.000 0.270 269 S C -1.418 173.367 174.600 0.310 0.000 1.155 269 S CA -0.859 57.438 58.200 0.161 0.000 0.827 269 S CB 1.535 64.766 63.200 0.051 0.000 1.130 269 S HN 0.481 nan 8.310 nan 0.000 0.467 270 F N -1.235 118.788 119.950 0.122 0.000 2.641 270 F HA 0.757 5.194 4.527 -0.150 0.000 0.308 270 F C -0.605 175.203 175.800 0.014 0.000 1.105 270 F CA -1.019 57.039 58.000 0.097 0.000 0.964 270 F CB 1.048 40.135 39.000 0.146 0.000 1.294 270 F HN 0.810 nan 8.300 nan 0.000 0.442 271 E N 1.270 121.522 120.200 0.086 0.000 2.373 271 E HA 0.548 4.805 4.350 -0.156 0.000 0.263 271 E C -1.637 174.921 176.600 -0.070 0.000 1.073 271 E CA -0.709 55.653 56.400 -0.065 0.000 0.894 271 E CB 1.774 31.425 29.700 -0.081 0.000 1.008 271 E HN 0.718 nan 8.360 nan 0.000 0.420 272 V N 4.115 123.908 119.914 -0.203 0.000 2.760 272 V HA 0.490 4.517 4.120 -0.156 0.000 0.309 272 V C -1.366 174.518 176.094 -0.350 0.000 1.077 272 V CA -0.702 61.426 62.300 -0.286 0.000 0.910 272 V CB 1.920 33.528 31.823 -0.358 0.000 1.008 272 V HN 0.766 nan 8.190 nan 0.000 0.424 273 R N 4.867 125.102 120.500 -0.441 0.000 2.439 273 R HA 0.724 4.971 4.340 -0.156 0.000 0.310 273 R C -1.861 174.324 176.300 -0.192 0.000 0.955 273 R CA -0.469 55.451 56.100 -0.300 0.000 0.853 273 R CB 1.936 32.040 30.300 -0.326 0.000 1.171 273 R HN 0.594 nan 8.270 nan 0.000 0.449 274 V N 5.430 125.267 119.914 -0.128 0.000 2.364 274 V HA 0.394 4.420 4.120 -0.156 0.000 0.272 274 V C 0.127 176.231 176.094 0.018 0.000 1.036 274 V CA -0.474 61.792 62.300 -0.056 0.000 0.880 274 V CB 0.407 32.206 31.823 -0.040 0.000 0.991 274 V HN 0.984 nan 8.190 nan 0.000 0.460 275 C N 2.495 121.828 119.300 0.055 0.000 3.288 275 C HA 0.858 5.224 4.460 -0.156 0.000 0.318 275 C C 1.320 176.354 174.990 0.074 0.000 1.356 275 C CA -0.215 58.847 59.018 0.074 0.000 1.359 275 C CB 1.334 29.137 27.740 0.105 0.000 1.688 275 C HN 0.878 nan 8.230 nan 0.000 0.467 276 A N -0.607 122.251 122.820 0.064 0.000 1.969 276 A HA 0.148 4.375 4.320 -0.156 0.000 0.218 276 A C 0.979 178.593 177.584 0.049 0.000 1.169 276 A CA 1.620 53.690 52.037 0.054 0.000 0.635 276 A CB -0.545 18.482 19.000 0.045 0.000 0.810 276 A HN 1.096 nan 8.150 nan 0.000 0.445 277 C N -0.330 118.999 119.300 0.048 0.000 3.003 277 C HA 0.399 4.766 4.460 -0.156 0.000 0.241 277 C C -1.683 173.324 174.990 0.029 0.000 1.224 277 C CA -0.865 58.171 59.018 0.031 0.000 1.560 277 C CB 0.443 28.191 27.740 0.013 0.000 1.768 277 C HN 0.369 nan 8.230 nan 0.000 0.440 278 P HA -0.110 nan 4.420 nan 0.000 0.216 278 P C 1.736 178.986 177.300 -0.083 0.000 1.153 278 P CA 1.817 64.964 63.100 0.078 0.000 0.858 278 P CB 0.205 31.981 31.700 0.127 0.000 0.789 279 G N -0.125 108.633 108.800 -0.070 0.000 2.418 279 G HA2 -0.265 3.602 3.960 -0.156 0.000 0.217 279 G HA3 -0.265 3.602 3.960 -0.156 0.000 0.217 279 G C 1.844 176.645 174.900 -0.165 0.000 1.158 279 G CA 0.379 45.407 45.100 -0.120 0.000 0.771 279 G HN 0.147 nan 8.290 nan 0.000 0.545 280 R N 0.777 121.210 120.500 -0.112 0.000 2.066 280 R HA -0.067 4.179 4.340 -0.156 0.000 0.232 280 R C 1.976 178.185 176.300 -0.152 0.000 1.131 280 R CA 1.700 57.738 56.100 -0.104 0.000 0.955 280 R CB -0.617 29.651 30.300 -0.053 0.000 0.851 280 R HN 0.197 nan 8.270 nan 0.000 0.432 281 D N -0.022 120.281 120.400 -0.162 0.000 2.144 281 D HA -0.137 4.409 4.640 -0.156 0.000 0.200 281 D C 1.964 177.965 176.300 -0.497 0.000 0.978 281 D CA 0.846 54.748 54.000 -0.162 0.000 0.833 281 D CB -0.228 40.607 40.800 0.058 0.000 0.961 281 D HN 0.235 nan 8.370 nan 0.000 0.470 282 R N 0.685 120.572 120.500 -1.020 0.000 2.083 282 R HA -0.139 4.107 4.340 -0.156 0.000 0.237 282 R C 2.397 178.373 176.300 -0.540 0.000 1.137 282 R CA 1.133 56.421 56.100 -1.354 0.000 0.951 282 R CB 0.075 29.697 30.300 -1.130 0.000 0.851 282 R HN -0.057 nan 8.270 nan 0.000 0.434 283 R N -0.530 119.762 120.500 -0.346 0.000 2.091 283 R HA -0.072 4.174 4.340 -0.156 0.000 0.238 283 R C 2.483 178.698 176.300 -0.142 0.000 1.136 283 R CA 1.956 57.939 56.100 -0.194 0.000 0.959 283 R CB -1.355 28.861 30.300 -0.140 0.000 0.856 283 R HN 0.564 nan 8.270 nan 0.000 0.437 284 T N 0.786 115.259 114.554 -0.134 0.000 2.674 284 T HA -0.134 4.123 4.350 -0.156 0.000 0.265 284 T C 1.773 176.442 174.700 -0.051 0.000 1.039 284 T CA 1.640 63.697 62.100 -0.073 0.000 1.150 284 T CB -0.259 68.580 68.868 -0.047 0.000 0.864 284 T HN 0.542 nan 8.240 nan 0.000 0.427 285 E N 0.767 120.936 120.200 -0.052 0.000 2.150 285 E HA -0.116 4.141 4.350 -0.156 0.000 0.193 285 E C 2.297 178.896 176.600 -0.002 0.000 0.985 285 E CA 0.810 57.223 56.400 0.022 0.000 0.814 285 E CB -0.068 29.731 29.700 0.165 0.000 0.752 285 E HN 0.607 nan 8.360 nan 0.000 0.466 286 E N 0.491 120.657 120.200 -0.056 0.000 2.107 286 E HA -0.123 4.133 4.350 -0.156 0.000 0.191 286 E C 2.149 178.724 176.600 -0.041 0.000 0.982 286 E CA 0.711 57.079 56.400 -0.053 0.000 0.809 286 E CB 0.164 29.811 29.700 -0.088 0.000 0.756 286 E HN 0.042 nan 8.360 nan 0.000 0.459 287 E N 0.626 120.799 120.200 -0.045 0.000 2.150 287 E HA -0.068 4.189 4.350 -0.156 0.000 0.193 287 E C 0.721 177.308 176.600 -0.020 0.000 0.985 287 E CA 0.416 56.796 56.400 -0.033 0.000 0.814 287 E CB -0.240 29.439 29.700 -0.035 0.000 0.752 287 E HN 0.283 nan 8.360 nan 0.000 0.466 288 N N 0.000 118.691 118.700 -0.014 0.000 1.763 288 N HA 0.000 4.647 4.740 -0.156 0.000 0.220 288 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 288 N CB 0.000 38.490 38.487 0.005 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667