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 2bio_1_A DATA FIRST_RESID 97 DATA SEQUENCE VPSQKTYQGS YGFRLGFLHS XXXXSVTCTY SPALNKLFCQ LAKTCPVQLW DATA SEQUENCE VDSTPPPGTR VRAMAIYKQS QHMTEVVRRC PHHERXXXXD GLAPPQHLIR DATA SEQUENCE VEGNLRAEYL DDRNTFRHSV VVPYEPPEVG SDCTTIHYNY MCYSSCMGGM DATA SEQUENCE NRSPILTIIT LEDSSGNLLG RDSFEVRVCA CPGRDRRTEE ENLR 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 0.000 176.097 176.094 0.005 0.000 1.182 97 V CA 0.000 62.308 62.300 0.013 0.000 1.235 97 V CB 0.000 31.835 31.823 0.020 0.000 1.184 98 P HA 0.218 nan 4.420 nan 0.000 0.264 98 P C -0.142 177.158 177.300 -0.001 0.000 1.183 98 P CA 0.411 63.509 63.100 -0.005 0.000 0.763 98 P CB 0.474 32.167 31.700 -0.012 0.000 0.807 99 S N 1.289 116.988 115.700 -0.001 0.000 2.565 99 S HA 0.075 4.545 4.470 0.000 0.000 0.276 99 S C 0.956 175.566 174.600 0.017 0.000 1.326 99 S CA -0.397 57.805 58.200 0.004 0.000 1.045 99 S CB 0.483 63.678 63.200 -0.008 0.000 0.918 99 S HN 0.576 nan 8.310 nan 0.000 0.505 100 Q N 2.643 122.457 119.800 0.023 0.000 2.319 100 Q HA 0.295 4.635 4.340 0.000 0.000 0.209 100 Q C 0.253 176.290 176.000 0.062 0.000 0.884 100 Q CA -0.260 55.565 55.803 0.035 0.000 0.938 100 Q CB -0.058 28.694 28.738 0.023 0.000 1.098 100 Q HN 0.563 nan 8.270 nan 0.000 0.517 101 K N 2.243 122.678 120.400 0.057 0.000 2.489 101 K HA 0.054 4.374 4.320 0.000 0.000 0.278 101 K C -0.683 175.992 176.600 0.125 0.000 1.000 101 K CA 0.212 56.544 56.287 0.075 0.000 1.012 101 K CB 0.644 33.173 32.500 0.049 0.000 0.903 101 K HN 0.030 nan 8.250 nan 0.000 0.485 102 T N 4.001 118.639 114.554 0.139 0.000 2.928 102 T HA -0.015 4.335 4.350 0.000 0.000 0.305 102 T C -0.894 173.960 174.700 0.257 0.000 1.035 102 T CA 0.366 62.575 62.100 0.182 0.000 1.145 102 T CB 0.086 69.038 68.868 0.141 0.000 0.963 102 T HN 0.448 nan 8.240 nan 0.000 0.545 103 Y N 2.375 122.749 120.300 0.122 0.000 2.400 103 Y HA 0.266 4.816 4.550 0.000 0.000 0.335 103 Y C 0.829 176.823 175.900 0.157 0.000 1.066 103 Y CA -1.044 57.122 58.100 0.110 0.000 1.285 103 Y CB 0.587 39.102 38.460 0.091 0.000 1.103 103 Y HN 0.679 nan 8.280 nan 0.000 0.490 104 Q N 3.794 123.566 119.800 -0.047 0.000 2.230 104 Q HA 0.160 4.500 4.340 0.000 0.000 0.202 104 Q C 1.339 177.165 176.000 -0.292 0.000 0.963 104 Q CA 0.900 56.659 55.803 -0.073 0.000 0.866 104 Q CB 0.128 28.852 28.738 -0.023 0.000 0.931 104 Q HN 1.026 nan 8.270 nan 0.000 0.452 105 G N 0.483 108.838 108.800 -0.740 0.000 2.641 105 G HA2 -0.343 3.617 3.960 0.000 0.000 0.254 105 G HA3 -0.343 3.617 3.960 0.000 0.000 0.254 105 G C 0.503 175.189 174.900 -0.358 0.000 1.315 105 G CA 0.028 44.633 45.100 -0.825 0.000 0.907 105 G HN 0.280 nan 8.290 nan 0.000 0.572 106 S N -0.776 114.713 115.700 -0.351 0.000 2.453 106 S HA 0.020 4.490 4.470 0.000 0.000 0.231 106 S C 1.624 175.892 174.600 -0.553 0.000 1.005 106 S CA 2.099 60.028 58.200 -0.453 0.000 0.949 106 S CB -0.178 62.659 63.200 -0.605 0.000 0.774 106 S HN 0.492 nan 8.310 nan 0.000 0.510 107 Y N 0.717 120.967 120.300 -0.084 0.000 2.457 107 Y HA 0.366 4.916 4.550 0.000 0.000 0.263 107 Y C 1.565 177.464 175.900 -0.002 0.000 1.164 107 Y CA -0.345 57.727 58.100 -0.047 0.000 1.274 107 Y CB -0.233 38.179 38.460 -0.079 0.000 1.097 107 Y HN 0.233 nan 8.280 nan 0.000 0.523 108 G N 1.170 110.007 108.800 0.061 0.000 2.298 108 G HA2 -0.343 3.617 3.960 0.000 0.000 0.287 108 G HA3 -0.343 3.617 3.960 0.000 0.000 0.287 108 G C -0.212 174.773 174.900 0.141 0.000 1.075 108 G CA -0.216 44.922 45.100 0.065 0.000 0.960 108 G HN 0.319 nan 8.290 nan 0.000 0.502 109 F N 2.371 122.323 119.950 0.003 0.000 2.456 109 F HA 0.682 5.209 4.527 0.000 0.000 0.358 109 F C 0.751 176.581 175.800 0.049 0.000 1.095 109 F CA -0.605 57.412 58.000 0.028 0.000 1.216 109 F CB 0.624 39.622 39.000 -0.003 0.000 1.125 109 F HN 0.594 nan 8.300 nan 0.000 0.549 110 R N 6.458 126.556 120.500 -0.669 0.000 2.664 110 R HA 0.432 4.772 4.340 0.000 0.000 0.266 110 R C -2.345 173.639 176.300 -0.527 0.000 1.046 110 R CA -0.876 54.897 56.100 -0.544 0.000 0.885 110 R CB 0.552 30.730 30.300 -0.202 0.000 1.254 110 R HN 0.749 nan 8.270 nan 0.000 0.465 111 L N 0.717 121.700 121.223 -0.400 0.000 2.379 111 L HA 0.768 5.108 4.340 0.000 0.000 0.269 111 L C 0.814 177.461 176.870 -0.371 0.000 1.084 111 L CA -0.655 53.952 54.840 -0.388 0.000 0.802 111 L CB 1.634 43.436 42.059 -0.428 0.000 1.175 111 L HN 0.925 nan 8.230 nan 0.000 0.448 112 G N 0.804 109.339 108.800 -0.443 0.000 2.563 112 G HA2 0.737 4.697 3.960 0.000 0.000 0.302 112 G HA3 0.737 4.697 3.960 0.000 0.000 0.302 112 G C -1.593 172.852 174.900 -0.758 0.000 1.301 112 G CA -0.325 44.587 45.100 -0.313 0.000 0.965 112 G HN 0.273 nan 8.290 nan 0.000 0.480 113 F N -0.618 119.201 119.950 -0.219 0.000 2.588 113 F HA 0.681 5.208 4.527 0.000 0.000 0.314 113 F C 0.025 175.789 175.800 -0.060 0.000 1.069 113 F CA -0.825 57.019 58.000 -0.260 0.000 0.931 113 F CB 2.444 41.060 39.000 -0.639 0.000 1.260 113 F HN 0.142 nan 8.300 nan 0.000 0.465 114 L N 1.543 122.869 121.223 0.172 0.000 2.354 114 L HA 0.432 4.772 4.340 0.000 0.000 0.269 114 L C -0.745 176.247 176.870 0.204 0.000 1.005 114 L CA -0.965 53.977 54.840 0.171 0.000 0.819 114 L CB 1.797 43.925 42.059 0.115 0.000 1.311 114 L HN 0.559 nan 8.230 nan 0.000 0.423 115 H N 1.979 121.126 119.070 0.128 0.000 2.705 115 H HA 0.370 4.926 4.556 0.000 0.000 0.291 115 H C -0.865 174.522 175.328 0.099 0.000 1.085 115 H CA 0.298 56.417 56.048 0.118 0.000 1.357 115 H CB 1.569 31.389 29.762 0.096 0.000 1.419 115 H HN 0.585 nan 8.280 nan 0.000 0.462 122 V N 3.198 123.165 119.914 0.089 0.000 2.383 122 V HA 0.509 4.629 4.120 0.000 0.000 0.275 122 V C 1.648 177.793 176.094 0.085 0.000 1.036 122 V CA 0.103 62.467 62.300 0.107 0.000 0.889 122 V CB 1.017 32.905 31.823 0.109 0.000 0.985 122 V HN 0.983 nan 8.190 nan 0.000 0.459 123 T N -0.568 114.040 114.554 0.089 0.000 3.040 123 T HA 0.100 4.450 4.350 0.000 0.000 0.252 123 T C 0.488 175.242 174.700 0.090 0.000 1.064 123 T CA 0.197 62.353 62.100 0.094 0.000 1.110 123 T CB 0.242 69.170 68.868 0.099 0.000 0.921 123 T HN 0.628 nan 8.240 nan 0.000 0.480 124 C N 1.601 120.934 119.300 0.056 0.000 2.832 124 C HA 0.719 5.179 4.460 0.000 0.000 0.383 124 C C -0.887 174.045 174.990 -0.098 0.000 1.046 124 C CA -0.226 58.817 59.018 0.042 0.000 1.242 124 C CB 0.652 28.451 27.740 0.097 0.000 1.693 124 C HN 0.515 nan 8.230 nan 0.000 0.497 125 T N 4.363 118.857 114.554 -0.100 0.000 2.916 125 T HA 0.599 4.949 4.350 0.000 0.000 0.298 125 T C -1.776 172.933 174.700 0.014 0.000 1.031 125 T CA -0.194 61.737 62.100 -0.282 0.000 0.993 125 T CB 1.277 69.874 68.868 -0.452 0.000 1.045 125 T HN 0.774 nan 8.240 nan 0.000 0.454 126 Y N 3.496 123.725 120.300 -0.119 0.000 2.341 126 Y HA 0.640 5.190 4.550 0.000 0.000 0.337 126 Y C -0.053 175.820 175.900 -0.043 0.000 1.014 126 Y CA -0.722 57.298 58.100 -0.133 0.000 1.111 126 Y CB 1.646 39.935 38.460 -0.286 0.000 1.194 126 Y HN 0.563 nan 8.280 nan 0.000 0.462 127 S N 8.114 123.410 115.700 -0.672 0.000 2.420 127 S HA 0.377 4.847 4.470 0.000 0.000 0.313 127 S C -2.140 171.928 174.600 -0.887 0.000 1.079 127 S CA -1.634 56.252 58.200 -0.524 0.000 1.104 127 S CB 1.035 64.148 63.200 -0.145 0.000 0.969 127 S HN 0.661 nan 8.310 nan 0.000 0.471 128 P HA -0.003 nan 4.420 nan 0.000 0.217 128 P C 1.444 178.647 177.300 -0.162 0.000 1.150 128 P CA 1.178 64.115 63.100 -0.271 0.000 0.832 128 P CB 0.074 31.780 31.700 0.009 0.000 0.787 129 A N -0.550 122.192 122.820 -0.130 0.000 1.908 129 A HA -0.160 4.160 4.320 0.000 0.000 0.218 129 A C 1.991 179.538 177.584 -0.062 0.000 1.181 129 A CA 1.625 53.622 52.037 -0.068 0.000 0.627 129 A CB -1.600 17.369 19.000 -0.053 0.000 0.818 129 A HN 0.168 nan 8.150 nan 0.000 0.445 130 L N -1.035 120.131 121.223 -0.096 0.000 2.607 130 L HA 0.139 4.479 4.340 0.000 0.000 0.228 130 L C 0.870 177.691 176.870 -0.081 0.000 1.123 130 L CA 0.274 55.081 54.840 -0.056 0.000 0.890 130 L CB -0.421 41.641 42.059 0.005 0.000 1.103 130 L HN 0.650 nan 8.230 nan 0.000 0.468 131 N N 1.814 120.421 118.700 -0.156 0.000 2.705 131 N HA -0.247 4.493 4.740 0.000 0.000 0.255 131 N C -0.077 175.408 175.510 -0.041 0.000 1.008 131 N CA 0.430 53.451 53.050 -0.048 0.000 0.742 131 N CB -0.310 38.243 38.487 0.110 0.000 0.906 131 N HN 0.362 nan 8.380 nan 0.000 0.541 132 K N 1.222 121.458 120.400 -0.275 0.000 2.482 132 K HA 0.434 4.754 4.320 0.000 0.000 0.251 132 K C -1.203 175.237 176.600 -0.267 0.000 0.936 132 K CA -0.804 55.356 56.287 -0.212 0.000 0.791 132 K CB 1.200 33.538 32.500 -0.271 0.000 1.213 132 K HN 0.153 nan 8.250 nan 0.000 0.428 133 L N 4.773 125.901 121.223 -0.159 0.000 2.289 133 L HA 0.521 4.861 4.340 0.000 0.000 0.285 133 L C -1.614 175.086 176.870 -0.283 0.000 1.049 133 L CA 0.058 54.838 54.840 -0.101 0.000 0.804 133 L CB 0.470 42.497 42.059 -0.053 0.000 1.195 133 L HN 0.521 nan 8.230 nan 0.000 0.428 134 F N 4.761 124.666 119.950 -0.074 0.000 2.426 134 F HA 0.584 5.111 4.527 0.000 0.000 0.348 134 F C 0.229 176.004 175.800 -0.042 0.000 1.124 134 F CA -0.535 57.429 58.000 -0.061 0.000 1.008 134 F CB 1.256 40.221 39.000 -0.060 0.000 1.139 134 F HN 0.666 nan 8.300 nan 0.000 0.452 135 C N 1.127 120.479 119.300 0.086 0.000 3.173 135 C HA 0.680 5.140 4.460 0.000 0.000 0.310 135 C C -0.674 174.387 174.990 0.119 0.000 1.306 135 C CA -1.103 57.971 59.018 0.093 0.000 1.426 135 C CB 1.249 29.033 27.740 0.073 0.000 1.800 135 C HN 0.835 nan 8.230 nan 0.000 0.470 136 Q N 0.574 120.456 119.800 0.136 0.000 2.317 136 Q HA 0.456 4.796 4.340 0.000 0.000 0.229 136 Q C -0.387 175.671 176.000 0.095 0.000 0.984 136 Q CA -0.567 55.331 55.803 0.160 0.000 0.911 136 Q CB 1.084 29.912 28.738 0.149 0.000 1.217 136 Q HN 0.723 nan 8.270 nan 0.000 0.501 137 L N 1.323 122.554 121.223 0.013 0.000 2.462 137 L HA 0.136 4.476 4.340 0.000 0.000 0.272 137 L C 0.328 177.162 176.870 -0.060 0.000 1.166 137 L CA 1.328 56.048 54.840 -0.200 0.000 0.880 137 L CB 0.132 41.842 42.059 -0.582 0.000 1.142 137 L HN 0.882 nan 8.230 nan 0.000 0.473 138 A N 2.546 125.348 122.820 -0.029 0.000 2.861 138 A HA -0.198 4.122 4.320 0.000 0.000 0.261 138 A C 0.597 178.216 177.584 0.059 0.000 1.351 138 A CA 1.306 53.350 52.037 0.012 0.000 0.904 138 A CB -2.109 16.878 19.000 -0.021 0.000 1.076 138 A HN 0.602 nan 8.150 nan 0.000 0.729 139 K N 0.341 120.798 120.400 0.095 0.000 2.095 139 K HA 0.523 4.843 4.320 0.000 0.000 0.252 139 K C 0.260 176.948 176.600 0.146 0.000 0.977 139 K CA -0.215 56.137 56.287 0.109 0.000 0.900 139 K CB 0.467 33.034 32.500 0.112 0.000 1.060 139 K HN 0.293 nan 8.250 nan 0.000 0.449 140 T N 1.340 115.976 114.554 0.138 0.000 2.829 140 T HA 0.063 4.413 4.350 0.000 0.000 0.293 140 T C -0.040 174.784 174.700 0.206 0.000 0.970 140 T CA 0.056 62.261 62.100 0.175 0.000 1.168 140 T CB -0.376 68.593 68.868 0.168 0.000 0.911 140 T HN 0.390 nan 8.240 nan 0.000 0.535 141 C N 7.788 127.235 119.300 0.245 0.000 2.294 141 C HA 0.378 4.838 4.460 0.000 0.000 0.319 141 C C -2.291 172.805 174.990 0.176 0.000 1.164 141 C CA -1.900 57.272 59.018 0.258 0.000 1.497 141 C CB 0.081 28.067 27.740 0.411 0.000 2.061 141 C HN 0.614 nan 8.230 nan 0.000 0.438 142 P HA 0.248 nan 4.420 nan 0.000 0.276 142 P C -0.547 176.702 177.300 -0.086 0.000 1.264 142 P CA 0.214 63.231 63.100 -0.138 0.000 0.769 142 P CB 0.614 32.266 31.700 -0.080 0.000 0.840 143 V N 5.220 125.055 119.914 -0.131 0.000 2.448 143 V HA 0.263 4.383 4.120 0.000 0.000 0.295 143 V C 0.251 176.200 176.094 -0.242 0.000 1.025 143 V CA -0.539 61.652 62.300 -0.181 0.000 0.859 143 V CB 1.507 33.378 31.823 0.080 0.000 0.988 143 V HN 0.432 nan 8.190 nan 0.000 0.431 144 Q N 4.494 124.099 119.800 -0.324 0.000 2.241 144 Q HA 0.639 4.979 4.340 0.000 0.000 0.254 144 Q C -1.135 174.726 176.000 -0.233 0.000 0.917 144 Q CA -0.462 55.177 55.803 -0.274 0.000 0.919 144 Q CB 2.131 30.765 28.738 -0.173 0.000 1.237 144 Q HN 0.597 nan 8.270 nan 0.000 0.434 145 L N 2.474 123.560 121.223 -0.230 0.000 2.280 145 L HA 0.471 4.811 4.340 0.000 0.000 0.287 145 L C -1.064 175.703 176.870 -0.171 0.000 1.023 145 L CA -0.619 54.188 54.840 -0.055 0.000 0.819 145 L CB 0.513 42.712 42.059 0.234 0.000 1.212 145 L HN 0.524 nan 8.230 nan 0.000 0.420 146 W N 3.709 124.946 121.300 -0.104 0.000 2.573 146 W HA 0.676 5.336 4.660 0.000 0.000 0.326 146 W C -0.437 176.086 176.519 0.006 0.000 1.049 146 W CA -0.693 56.624 57.345 -0.047 0.000 1.220 146 W CB 2.014 31.411 29.460 -0.105 0.000 1.373 146 W HN 0.203 nan 8.180 nan 0.000 0.507 147 V N -1.011 119.073 119.914 0.283 0.000 3.049 147 V HA 0.480 4.600 4.120 0.000 0.000 0.309 147 V C -0.149 176.063 176.094 0.197 0.000 1.148 147 V CA -0.863 61.572 62.300 0.225 0.000 0.990 147 V CB 2.452 34.374 31.823 0.166 0.000 1.039 147 V HN 0.590 nan 8.190 nan 0.000 0.430 148 D N 1.217 121.712 120.400 0.159 0.000 2.249 148 D HA 0.141 4.781 4.640 0.000 0.000 0.205 148 D C 0.536 176.909 176.300 0.122 0.000 0.962 148 D CA 1.070 55.144 54.000 0.123 0.000 0.860 148 D CB 0.691 41.537 40.800 0.076 0.000 0.955 148 D HN 0.640 nan 8.370 nan 0.000 0.505 149 S N -0.571 115.224 115.700 0.160 0.000 2.541 149 S HA 0.304 4.774 4.470 0.000 0.000 0.280 149 S C -0.382 174.327 174.600 0.182 0.000 1.112 149 S CA -0.731 57.575 58.200 0.178 0.000 0.925 149 S CB 2.569 65.893 63.200 0.205 0.000 1.067 149 S HN -0.144 nan 8.310 nan 0.000 0.479 150 T N 5.513 120.130 114.554 0.106 0.000 2.853 150 T HA 0.242 4.592 4.350 0.000 0.000 0.298 150 T C -1.946 172.648 174.700 -0.176 0.000 0.978 150 T CA -0.465 61.641 62.100 0.010 0.000 1.152 150 T CB -0.044 68.858 68.868 0.055 0.000 0.914 150 T HN 0.381 nan 8.240 nan 0.000 0.539 151 P HA 0.318 nan 4.420 nan 0.000 0.274 151 P C -2.726 174.308 177.300 -0.443 0.000 1.256 151 P CA -1.797 60.700 63.100 -1.005 0.000 0.795 151 P CB -0.337 30.678 31.700 -1.142 0.000 1.038 152 P HA 0.201 nan 4.420 nan 0.000 0.268 152 P C -2.322 174.925 177.300 -0.089 0.000 1.208 152 P CA -0.784 62.235 63.100 -0.134 0.000 0.777 152 P CB -1.258 30.394 31.700 -0.080 0.000 0.875 153 P HA 0.118 nan 4.420 nan 0.000 0.268 153 P C 0.885 178.173 177.300 -0.020 0.000 1.205 153 P CA 1.042 64.133 63.100 -0.014 0.000 0.771 153 P CB 0.200 31.894 31.700 -0.009 0.000 0.858 154 G N 0.950 109.744 108.800 -0.010 0.000 2.175 154 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 154 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 154 G C 0.394 175.281 174.900 -0.023 0.000 0.982 154 G CA -0.021 45.070 45.100 -0.016 0.000 0.641 154 G HN 0.606 nan 8.290 nan 0.000 0.527 155 T N 2.407 116.942 114.554 -0.031 0.000 2.930 155 T HA 0.505 4.855 4.350 0.000 0.000 0.306 155 T C 0.722 175.421 174.700 -0.002 0.000 1.045 155 T CA 0.354 62.414 62.100 -0.067 0.000 1.134 155 T CB 0.553 69.316 68.868 -0.175 0.000 0.961 155 T HN 0.565 nan 8.240 nan 0.000 0.545 156 R N 1.196 121.676 120.500 -0.034 0.000 2.888 156 R HA 0.760 5.100 4.340 0.000 0.000 0.266 156 R C -1.582 174.704 176.300 -0.023 0.000 1.020 156 R CA -1.048 55.048 56.100 -0.007 0.000 0.963 156 R CB 1.507 31.794 30.300 -0.022 0.000 1.197 156 R HN 0.321 nan 8.270 nan 0.000 0.481 157 V N 1.651 121.574 119.914 0.015 0.000 2.443 157 V HA 0.433 4.553 4.120 0.000 0.000 0.293 157 V C -0.183 175.941 176.094 0.049 0.000 1.021 157 V CA -0.805 61.514 62.300 0.032 0.000 0.848 157 V CB 1.595 33.491 31.823 0.120 0.000 0.998 157 V HN 0.628 nan 8.190 nan 0.000 0.424 158 R N 3.438 123.959 120.500 0.035 0.000 2.514 158 R HA 0.844 5.184 4.340 0.000 0.000 0.301 158 R C -0.629 175.704 176.300 0.056 0.000 0.962 158 R CA -0.358 55.764 56.100 0.037 0.000 0.882 158 R CB 1.806 32.108 30.300 0.004 0.000 1.143 158 R HN 0.807 nan 8.270 nan 0.000 0.452 159 A N 5.236 128.079 122.820 0.039 0.000 2.342 159 A HA 0.631 4.951 4.320 0.000 0.000 0.323 159 A C -0.974 176.566 177.584 -0.073 0.000 1.125 159 A CA -0.789 51.212 52.037 -0.060 0.000 0.785 159 A CB 1.449 20.300 19.000 -0.249 0.000 1.221 159 A HN 0.831 nan 8.150 nan 0.000 0.463 160 M N 2.457 121.996 119.600 -0.101 0.000 2.470 160 M HA 0.692 5.172 4.480 0.000 0.000 0.285 160 M C -1.219 175.005 176.300 -0.128 0.000 1.213 160 M CA -0.503 54.742 55.300 -0.091 0.000 0.901 160 M CB 2.056 34.620 32.600 -0.061 0.000 1.718 160 M HN 0.941 nan 8.290 nan 0.000 0.469 161 A N 4.529 127.272 122.820 -0.128 0.000 2.324 161 A HA 0.908 5.228 4.320 0.000 0.000 0.330 161 A C -0.923 176.551 177.584 -0.184 0.000 1.165 161 A CA -0.737 51.205 52.037 -0.158 0.000 0.813 161 A CB 0.709 19.627 19.000 -0.136 0.000 1.197 161 A HN 0.954 nan 8.150 nan 0.000 0.484 162 I N -2.273 118.177 120.570 -0.201 0.000 3.095 162 I HA 0.627 4.797 4.170 0.000 0.000 0.310 162 I C -1.441 174.548 176.117 -0.212 0.000 1.196 162 I CA -1.134 60.059 61.300 -0.179 0.000 0.985 162 I CB 1.559 39.519 38.000 -0.067 0.000 1.250 162 I HN 0.532 nan 8.210 nan 0.000 0.446 163 Y N 2.165 122.462 120.300 -0.006 0.000 2.346 163 Y HA 0.239 4.789 4.550 0.000 0.000 0.330 163 Y C 1.476 177.385 175.900 0.014 0.000 1.178 163 Y CA 0.050 58.158 58.100 0.013 0.000 1.331 163 Y CB 1.145 39.639 38.460 0.056 0.000 1.253 163 Y HN 0.646 nan 8.280 nan 0.000 0.529 164 K N 1.481 121.986 120.400 0.174 0.000 2.031 164 K HA -0.105 4.215 4.320 0.000 0.000 0.205 164 K C -0.150 176.509 176.600 0.099 0.000 1.049 164 K CA 0.897 57.240 56.287 0.094 0.000 0.939 164 K CB 0.049 32.587 32.500 0.063 0.000 0.717 164 K HN 0.737 nan 8.250 nan 0.000 0.438 165 Q N 1.206 121.086 119.800 0.132 0.000 2.274 165 Q HA -0.029 4.311 4.340 0.000 0.000 0.280 165 Q C 1.112 177.127 176.000 0.025 0.000 1.047 165 Q CA 0.076 55.923 55.803 0.073 0.000 0.907 165 Q CB 1.304 30.103 28.738 0.101 0.000 1.171 165 Q HN 0.380 nan 8.270 nan 0.000 0.381 166 S N 2.457 118.147 115.700 -0.018 0.000 2.392 166 S HA -0.300 4.170 4.470 0.000 0.000 0.232 166 S C 1.608 176.150 174.600 -0.096 0.000 1.041 166 S CA 1.609 59.787 58.200 -0.036 0.000 1.026 166 S CB -0.228 62.949 63.200 -0.039 0.000 0.845 166 S HN 0.791 nan 8.310 nan 0.000 0.465 167 Q N 0.892 120.558 119.800 -0.222 0.000 2.364 167 Q HA -0.142 4.198 4.340 0.000 0.000 0.209 167 Q C 0.612 176.323 176.000 -0.482 0.000 0.977 167 Q CA 1.390 56.958 55.803 -0.392 0.000 0.885 167 Q CB -0.681 27.718 28.738 -0.566 0.000 0.941 167 Q HN 0.825 nan 8.270 nan 0.000 0.464 168 H N -0.970 118.069 119.070 -0.053 0.000 2.916 168 H HA 0.346 4.902 4.556 0.000 0.000 0.262 168 H C 1.240 176.578 175.328 0.016 0.000 1.178 168 H CA -0.238 55.746 56.048 -0.106 0.000 1.090 168 H CB 0.285 29.861 29.762 -0.309 0.000 1.657 168 H HN 0.170 nan 8.280 nan 0.000 0.601 169 M N 0.868 120.545 119.600 0.129 0.000 2.446 169 M HA -0.091 4.389 4.480 0.000 0.000 0.263 169 M C 1.908 178.281 176.300 0.123 0.000 1.066 169 M CA 1.673 57.060 55.300 0.145 0.000 1.087 169 M CB -0.132 32.514 32.600 0.076 0.000 1.406 169 M HN 0.169 nan 8.290 nan 0.000 0.459 170 T N -2.986 111.624 114.554 0.092 0.000 3.100 170 T HA 0.099 4.449 4.350 0.000 0.000 0.253 170 T C 0.639 175.392 174.700 0.089 0.000 1.118 170 T CA 0.049 62.191 62.100 0.071 0.000 1.058 170 T CB 0.003 68.896 68.868 0.041 0.000 0.953 170 T HN 0.123 nan 8.240 nan 0.000 0.515 171 E N 1.697 121.982 120.200 0.142 0.000 2.313 171 E HA 0.327 4.677 4.350 0.000 0.000 0.276 171 E C -0.434 176.288 176.600 0.204 0.000 1.031 171 E CA -0.295 56.200 56.400 0.159 0.000 0.857 171 E CB 1.928 31.707 29.700 0.132 0.000 1.040 171 E HN 0.126 nan 8.360 nan 0.000 0.408 172 V N 3.395 123.370 119.914 0.101 0.000 2.530 172 V HA 0.037 4.157 4.120 0.000 0.000 0.282 172 V C 0.390 176.480 176.094 -0.006 0.000 1.048 172 V CA -0.480 61.819 62.300 -0.002 0.000 0.997 172 V CB 1.403 33.172 31.823 -0.091 0.000 0.987 172 V HN 0.358 nan 8.190 nan 0.000 0.477 173 V N 7.687 127.513 119.914 -0.147 0.000 2.455 173 V HA 0.450 4.570 4.120 0.000 0.000 0.273 173 V C 0.431 176.459 176.094 -0.109 0.000 1.045 173 V CA -0.050 62.121 62.300 -0.214 0.000 0.976 173 V CB 0.397 31.998 31.823 -0.370 0.000 0.993 173 V HN 1.064 nan 8.190 nan 0.000 0.475 174 R N 3.777 124.280 120.500 0.005 0.000 2.752 174 R HA 0.688 5.028 4.340 0.000 0.000 0.271 174 R C -0.895 175.482 176.300 0.128 0.000 1.026 174 R CA -1.259 54.908 56.100 0.111 0.000 0.901 174 R CB 1.682 32.080 30.300 0.162 0.000 1.243 174 R HN 0.414 nan 8.270 nan 0.000 0.463 175 R N 0.278 120.871 120.500 0.155 0.000 2.641 175 R HA 0.203 4.543 4.340 0.000 0.000 0.269 175 R C 0.381 176.777 176.300 0.159 0.000 1.074 175 R CA -0.133 56.059 56.100 0.153 0.000 1.133 175 R CB 0.371 30.758 30.300 0.145 0.000 1.029 175 R HN 0.785 nan 8.270 nan 0.000 0.488 176 C N 1.321 120.735 119.300 0.190 0.000 2.649 176 C HA 0.245 4.705 4.460 0.000 0.000 0.377 176 C C -1.179 173.892 174.990 0.136 0.000 1.321 176 C CA -1.512 57.603 59.018 0.161 0.000 2.368 176 C CB 0.546 28.395 27.740 0.181 0.000 2.597 176 C HN 0.626 nan 8.230 nan 0.000 0.678 177 P HA -0.214 nan 4.420 nan 0.000 0.215 177 P C 1.768 179.106 177.300 0.064 0.000 1.157 177 P CA 2.075 65.220 63.100 0.076 0.000 0.874 177 P CB -0.413 31.326 31.700 0.065 0.000 0.790 178 H N -0.767 118.286 119.070 -0.029 0.000 2.319 178 H HA -0.175 4.381 4.556 0.000 0.000 0.299 178 H C 1.657 176.929 175.328 -0.094 0.000 1.092 178 H CA 1.907 57.896 56.048 -0.098 0.000 1.302 178 H CB -0.536 29.109 29.762 -0.196 0.000 1.373 178 H HN 0.282 nan 8.280 nan 0.000 0.497 179 H N -0.022 119.062 119.070 0.024 0.000 2.529 179 H HA -0.036 4.520 4.556 0.000 0.000 0.277 179 H C 1.462 176.761 175.328 -0.048 0.000 0.999 179 H CA 0.755 56.780 56.048 -0.039 0.000 1.256 179 H CB 0.244 30.046 29.762 0.066 0.000 1.402 179 H HN 0.658 nan 8.280 nan 0.000 0.566 180 E N 0.515 120.765 120.200 0.084 0.000 2.365 180 E HA 0.066 4.416 4.350 0.000 0.000 0.188 180 E C 0.455 177.052 176.600 -0.005 0.000 1.102 180 E CA -0.003 56.424 56.400 0.045 0.000 0.927 180 E CB 0.395 30.130 29.700 0.058 0.000 1.073 180 E HN 0.085 nan 8.360 nan 0.000 0.467 187 G N 0.607 109.349 108.800 -0.096 0.000 2.168 187 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 187 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 187 G C 0.708 175.542 174.900 -0.110 0.000 0.977 187 G CA 1.081 46.127 45.100 -0.091 0.000 0.659 187 G HN 0.467 nan 8.290 nan 0.000 0.533 188 L N -0.849 120.279 121.223 -0.159 0.000 2.614 188 L HA 0.589 4.929 4.340 0.000 0.000 0.185 188 L C 1.819 178.392 176.870 -0.494 0.000 1.098 188 L CA 0.514 55.249 54.840 -0.175 0.000 0.852 188 L CB -0.360 41.676 42.059 -0.038 0.000 1.213 188 L HN 0.331 nan 8.230 nan 0.000 0.491 189 A N 1.088 123.430 122.820 -0.797 0.000 2.409 189 A HA 0.485 4.805 4.320 0.000 0.000 0.262 189 A C -2.350 174.798 177.584 -0.728 0.000 1.113 189 A CA -1.009 50.200 52.037 -1.379 0.000 0.790 189 A CB -0.395 17.938 19.000 -1.111 0.000 1.046 189 A HN -0.041 nan 8.150 nan 0.000 0.496 190 P HA 0.133 nan 4.420 nan 0.000 0.271 190 P C -1.739 175.391 177.300 -0.285 0.000 1.216 190 P CA -1.118 61.715 63.100 -0.446 0.000 0.776 190 P CB 0.449 31.841 31.700 -0.513 0.000 0.881 191 P HA -0.191 nan 4.420 nan 0.000 0.221 191 P C 0.671 177.965 177.300 -0.010 0.000 1.145 191 P CA 1.545 64.598 63.100 -0.078 0.000 0.795 191 P CB 0.220 31.888 31.700 -0.053 0.000 0.775 192 Q N -1.487 118.318 119.800 0.008 0.000 2.389 192 Q HA 0.016 4.356 4.340 0.000 0.000 0.204 192 Q C 0.928 177.016 176.000 0.147 0.000 0.944 192 Q CA 0.413 56.273 55.803 0.095 0.000 0.908 192 Q CB -0.732 28.076 28.738 0.117 0.000 1.002 192 Q HN 0.570 nan 8.270 nan 0.000 0.493 193 H N 0.409 119.396 119.070 -0.139 0.000 2.848 193 H HA -0.012 4.544 4.556 0.000 0.000 0.317 193 H C 0.780 176.133 175.328 0.042 0.000 1.046 193 H CA -0.495 55.535 56.048 -0.029 0.000 1.470 193 H CB 1.229 30.962 29.762 -0.050 0.000 1.483 193 H HN 0.106 nan 8.280 nan 0.000 0.548 194 L N 5.176 126.490 121.223 0.151 0.000 2.027 194 L HA 0.017 4.357 4.340 0.000 0.000 0.206 194 L C 0.546 177.430 176.870 0.024 0.000 1.074 194 L CA 1.627 56.516 54.840 0.082 0.000 0.745 194 L CB 0.103 42.203 42.059 0.069 0.000 0.898 194 L HN 0.486 nan 8.230 nan 0.000 0.433 195 I N 0.902 121.479 120.570 0.010 0.000 2.331 195 I HA 0.277 4.447 4.170 0.000 0.000 0.292 195 I C 0.034 176.244 176.117 0.155 0.000 0.998 195 I CA -0.304 60.942 61.300 -0.090 0.000 1.267 195 I CB 0.903 38.786 38.000 -0.196 0.000 1.386 195 I HN 0.115 nan 8.210 nan 0.000 0.476 196 R N 4.328 124.908 120.500 0.134 0.000 2.854 196 R HA 0.759 5.099 4.340 0.000 0.000 0.271 196 R C -1.277 175.165 176.300 0.237 0.000 0.996 196 R CA -0.971 55.302 56.100 0.288 0.000 0.961 196 R CB 2.774 33.162 30.300 0.148 0.000 1.182 196 R HN 0.302 nan 8.270 nan 0.000 0.479 197 V N 1.428 121.470 119.914 0.215 0.000 2.513 197 V HA 0.234 4.354 4.120 0.000 0.000 0.299 197 V C -0.194 175.924 176.094 0.040 0.000 1.035 197 V CA -0.577 61.736 62.300 0.021 0.000 0.889 197 V CB 1.635 33.399 31.823 -0.098 0.000 0.988 197 V HN 0.757 nan 8.190 nan 0.000 0.440 198 E N 3.384 123.584 120.200 0.000 0.000 2.179 198 E HA 0.564 4.914 4.350 0.000 0.000 0.275 198 E C 0.644 177.221 176.600 -0.039 0.000 0.945 198 E CA 0.086 56.488 56.400 0.003 0.000 0.792 198 E CB 1.537 31.248 29.700 0.019 0.000 1.125 198 E HN 1.014 nan 8.360 nan 0.000 0.397 199 G N 3.642 112.410 108.800 -0.054 0.000 2.176 199 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 199 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 199 G C -0.405 174.456 174.900 -0.065 0.000 1.024 199 G CA 0.355 45.406 45.100 -0.082 0.000 0.755 199 G HN 0.597 nan 8.290 nan 0.000 0.507 200 N N -0.325 118.346 118.700 -0.048 0.000 2.352 200 N HA 0.416 5.156 4.740 0.000 0.000 0.291 200 N C 1.184 176.672 175.510 -0.037 0.000 1.040 200 N CA -0.745 52.273 53.050 -0.053 0.000 0.864 200 N CB 1.319 39.762 38.487 -0.072 0.000 1.440 200 N HN 0.024 nan 8.380 nan 0.000 0.483 201 L N 2.155 123.355 121.223 -0.039 0.000 2.599 201 L HA 0.186 4.526 4.340 0.000 0.000 0.230 201 L C 1.078 177.932 176.870 -0.026 0.000 1.141 201 L CA 0.422 55.245 54.840 -0.027 0.000 0.877 201 L CB 0.061 42.102 42.059 -0.030 0.000 1.009 201 L HN 0.243 nan 8.230 nan 0.000 0.447 202 R N 0.243 120.721 120.500 -0.038 0.000 2.659 202 R HA 0.362 4.702 4.340 0.000 0.000 0.418 202 R C 0.056 176.320 176.300 -0.059 0.000 1.076 202 R CA -0.176 55.899 56.100 -0.041 0.000 1.093 202 R CB 0.549 30.822 30.300 -0.046 0.000 1.400 202 R HN 0.015 nan 8.270 nan 0.000 0.583 203 A N 1.243 124.023 122.820 -0.066 0.000 2.440 203 A HA 0.284 4.604 4.320 0.000 0.000 0.251 203 A C -0.169 177.312 177.584 -0.171 0.000 1.089 203 A CA 0.088 52.033 52.037 -0.153 0.000 0.779 203 A CB 0.425 19.326 19.000 -0.165 0.000 1.022 203 A HN 0.212 nan 8.150 nan 0.000 0.492 204 E N 0.797 120.843 120.200 -0.257 0.000 2.187 204 E HA 0.414 4.764 4.350 0.000 0.000 0.268 204 E C -1.848 174.564 176.600 -0.313 0.000 0.896 204 E CA -0.252 56.049 56.400 -0.165 0.000 0.766 204 E CB 1.670 31.323 29.700 -0.079 0.000 1.142 204 E HN 0.639 nan 8.360 nan 0.000 0.408 205 Y N 2.517 122.810 120.300 -0.012 0.000 2.369 205 Y HA 0.338 4.888 4.550 0.000 0.000 0.337 205 Y C -0.217 175.715 175.900 0.054 0.000 0.961 205 Y CA -0.532 57.565 58.100 -0.005 0.000 1.186 205 Y CB 0.721 39.043 38.460 -0.230 0.000 1.139 205 Y HN 0.267 nan 8.280 nan 0.000 0.494 206 L N 3.877 125.261 121.223 0.269 0.000 2.334 206 L HA 0.583 4.923 4.340 0.000 0.000 0.273 206 L C -0.789 176.241 176.870 0.267 0.000 1.013 206 L CA -0.887 54.072 54.840 0.199 0.000 0.816 206 L CB 1.739 43.855 42.059 0.094 0.000 1.278 206 L HN 0.486 nan 8.230 nan 0.000 0.431 207 D N 0.995 121.503 120.400 0.179 0.000 2.549 207 D HA 0.114 4.754 4.640 0.000 0.000 0.251 207 D C -1.117 175.205 176.300 0.036 0.000 1.153 207 D CA -0.379 53.731 54.000 0.185 0.000 0.861 207 D CB 2.466 43.392 40.800 0.211 0.000 1.207 207 D HN 0.474 nan 8.370 nan 0.000 0.543 208 D N 1.798 122.196 120.400 -0.002 0.000 2.401 208 D HA -0.040 4.600 4.640 0.000 0.000 0.254 208 D C 1.273 177.437 176.300 -0.226 0.000 1.192 208 D CA -0.010 53.944 54.000 -0.077 0.000 0.885 208 D CB 1.178 41.947 40.800 -0.050 0.000 1.147 208 D HN 0.350 nan 8.370 nan 0.000 0.478 209 R N 3.734 124.107 120.500 -0.212 0.000 2.105 209 R HA -0.169 4.171 4.340 0.000 0.000 0.239 209 R C 1.185 177.241 176.300 -0.407 0.000 1.135 209 R CA 1.790 57.703 56.100 -0.311 0.000 0.967 209 R CB 0.129 30.330 30.300 -0.164 0.000 0.861 209 R HN 0.569 nan 8.270 nan 0.000 0.442 210 N N -1.652 116.912 118.700 -0.226 0.000 2.387 210 N HA -0.063 4.677 4.740 0.000 0.000 0.176 210 N C 1.322 176.830 175.510 -0.003 0.000 1.022 210 N CA 1.259 54.244 53.050 -0.108 0.000 0.883 210 N CB 0.311 38.777 38.487 -0.035 0.000 1.019 210 N HN 0.279 nan 8.380 nan 0.000 0.435 211 T N -2.653 111.895 114.554 -0.010 0.000 3.037 211 T HA 0.148 4.498 4.350 0.000 0.000 0.251 211 T C 0.565 175.422 174.700 0.261 0.000 1.079 211 T CA -0.125 62.049 62.100 0.123 0.000 1.067 211 T CB -0.265 68.634 68.868 0.052 0.000 0.948 211 T HN 0.193 nan 8.240 nan 0.000 0.496 212 F N 0.643 120.591 119.950 -0.003 0.000 2.871 212 F HA -0.192 4.335 4.527 0.000 0.000 0.326 212 F C 0.703 176.451 175.800 -0.087 0.000 0.675 212 F CA 0.138 58.137 58.000 -0.003 0.000 1.188 212 F CB -1.823 37.174 39.000 -0.005 0.000 1.567 212 F HN 0.212 nan 8.300 nan 0.000 0.325 213 R N 0.216 120.722 120.500 0.011 0.000 2.594 213 R HA 0.401 4.741 4.340 0.000 0.000 0.272 213 R C 0.078 176.336 176.300 -0.070 0.000 1.074 213 R CA -0.157 55.870 56.100 -0.122 0.000 1.105 213 R CB 0.394 30.651 30.300 -0.070 0.000 1.008 213 R HN 0.363 nan 8.270 nan 0.000 0.472 214 H N -0.349 118.632 119.070 -0.148 0.000 2.483 214 H HA 0.395 4.951 4.556 0.000 0.000 0.338 214 H C -0.073 175.132 175.328 -0.205 0.000 1.152 214 H CA -0.694 55.155 56.048 -0.332 0.000 1.264 214 H CB 1.694 30.920 29.762 -0.893 0.000 1.510 214 H HN 0.683 nan 8.280 nan 0.000 0.530 215 S N 0.899 116.630 115.700 0.052 0.000 2.588 215 S HA 0.465 4.935 4.470 0.000 0.000 0.269 215 S C -1.527 173.141 174.600 0.113 0.000 1.157 215 S CA -0.943 57.292 58.200 0.058 0.000 0.824 215 S CB 1.714 64.928 63.200 0.023 0.000 1.126 215 S HN 0.484 nan 8.310 nan 0.000 0.464 216 V N 1.268 121.196 119.914 0.023 0.000 2.638 216 V HA 0.843 4.963 4.120 0.000 0.000 0.306 216 V C -1.431 174.610 176.094 -0.089 0.000 1.052 216 V CA -0.429 61.780 62.300 -0.152 0.000 0.885 216 V CB 1.494 33.160 31.823 -0.262 0.000 0.999 216 V HN 1.014 nan 8.190 nan 0.000 0.424 217 V N 6.643 126.470 119.914 -0.145 0.000 2.680 217 V HA 0.782 4.902 4.120 0.000 0.000 0.309 217 V C -0.321 175.717 176.094 -0.094 0.000 1.052 217 V CA -0.284 61.974 62.300 -0.071 0.000 0.908 217 V CB 1.999 33.791 31.823 -0.052 0.000 1.001 217 V HN 1.044 nan 8.190 nan 0.000 0.431 218 V N 2.159 122.043 119.914 -0.051 0.000 3.040 218 V HA 0.769 4.889 4.120 0.000 0.000 0.312 218 V C -2.970 173.104 176.094 -0.033 0.000 1.115 218 V CA -2.909 59.354 62.300 -0.061 0.000 0.998 218 V CB 2.050 33.825 31.823 -0.079 0.000 1.042 218 V HN 0.666 nan 8.190 nan 0.000 0.433 219 P HA 0.199 nan 4.420 nan 0.000 0.271 219 P C -1.302 175.987 177.300 -0.018 0.000 1.218 219 P CA 0.145 63.231 63.100 -0.023 0.000 0.780 219 P CB 0.090 31.764 31.700 -0.043 0.000 0.901 220 Y N 2.073 122.326 120.300 -0.078 0.000 2.335 220 Y HA 0.221 4.771 4.550 0.000 0.000 0.331 220 Y C 0.051 175.904 175.900 -0.079 0.000 1.094 220 Y CA 0.156 58.207 58.100 -0.081 0.000 1.253 220 Y CB 0.578 38.974 38.460 -0.107 0.000 1.203 220 Y HN 0.366 nan 8.280 nan 0.000 0.508 221 E N 8.172 127.781 120.200 -0.985 0.000 2.210 221 E HA 0.340 4.690 4.350 0.000 0.000 0.266 221 E C -2.620 173.440 176.600 -0.900 0.000 0.883 221 E CA -2.392 53.595 56.400 -0.688 0.000 0.761 221 E CB 1.658 31.134 29.700 -0.373 0.000 1.156 221 E HN 0.507 nan 8.360 nan 0.000 0.412 222 P HA 0.046 nan 4.420 nan 0.000 0.270 222 P C -2.523 174.640 177.300 -0.228 0.000 1.223 222 P CA -1.005 61.953 63.100 -0.238 0.000 0.785 222 P CB -0.136 31.528 31.700 -0.061 0.000 0.923 223 P HA -0.024 nan 4.420 nan 0.000 0.264 223 P C -0.075 177.150 177.300 -0.126 0.000 1.183 223 P CA 0.331 63.331 63.100 -0.166 0.000 0.763 223 P CB 0.166 31.774 31.700 -0.153 0.000 0.807 224 E N 1.617 121.744 120.200 -0.122 0.000 2.371 224 E HA 0.213 4.563 4.350 0.000 0.000 0.257 224 E C -0.560 175.999 176.600 -0.068 0.000 1.134 224 E CA -1.002 55.344 56.400 -0.089 0.000 0.919 224 E CB 0.323 29.973 29.700 -0.084 0.000 1.025 224 E HN 0.031 nan 8.360 nan 0.000 0.438 225 V N 1.778 121.661 119.914 -0.051 0.000 2.583 225 V HA 0.136 4.256 4.120 0.000 0.000 0.302 225 V C 1.353 177.426 176.094 -0.035 0.000 1.033 225 V CA 1.931 64.210 62.300 -0.037 0.000 1.194 225 V CB -0.254 31.552 31.823 -0.029 0.000 0.879 225 V HN 1.028 nan 8.190 nan 0.000 0.482 226 G N 3.629 112.412 108.800 -0.028 0.000 2.144 226 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 226 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 226 G C 0.076 174.958 174.900 -0.030 0.000 0.988 226 G CA 0.047 45.134 45.100 -0.022 0.000 0.659 226 G HN 0.881 nan 8.290 nan 0.000 0.522 227 S N -0.786 114.884 115.700 -0.049 0.000 2.569 227 S HA 0.638 5.108 4.470 0.000 0.000 0.280 227 S C -0.254 174.287 174.600 -0.098 0.000 1.111 227 S CA -0.636 57.517 58.200 -0.078 0.000 0.887 227 S CB 2.002 65.132 63.200 -0.116 0.000 1.095 227 S HN 0.049 nan 8.310 nan 0.000 0.476 228 D N 0.606 120.922 120.400 -0.140 0.000 2.407 228 D HA 0.208 4.848 4.640 0.000 0.000 0.208 228 D C 0.558 176.578 176.300 -0.466 0.000 1.083 228 D CA 0.400 54.309 54.000 -0.151 0.000 0.844 228 D CB 0.282 41.114 40.800 0.053 0.000 0.967 228 D HN 0.623 nan 8.370 nan 0.000 0.506 229 C N -1.519 117.396 119.300 -0.641 0.000 3.236 229 C HA 0.782 5.242 4.460 0.000 0.000 0.312 229 C C -0.063 174.626 174.990 -0.502 0.000 1.374 229 C CA -0.718 57.767 59.018 -0.889 0.000 1.455 229 C CB 1.462 28.085 27.740 -1.862 0.000 1.834 229 C HN -0.038 nan 8.230 nan 0.000 0.460 230 T N 1.980 116.281 114.554 -0.421 0.000 2.829 230 T HA 0.644 4.994 4.350 0.000 0.000 0.282 230 T C -0.137 174.396 174.700 -0.279 0.000 0.990 230 T CA 0.118 62.040 62.100 -0.295 0.000 1.028 230 T CB 1.275 69.979 68.868 -0.272 0.000 0.951 230 T HN 0.874 nan 8.240 nan 0.000 0.460 231 T N 3.558 117.969 114.554 -0.238 0.000 2.829 231 T HA 0.619 4.969 4.350 0.000 0.000 0.280 231 T C -0.267 174.262 174.700 -0.284 0.000 0.999 231 T CA -0.516 61.424 62.100 -0.267 0.000 0.983 231 T CB 0.696 69.405 68.868 -0.265 0.000 0.968 231 T HN 0.407 nan 8.240 nan 0.000 0.446 232 I N 2.669 123.032 120.570 -0.345 0.000 2.474 232 I HA 0.345 4.515 4.170 0.000 0.000 0.294 232 I C -0.640 175.129 176.117 -0.579 0.000 1.005 232 I CA -0.973 60.089 61.300 -0.396 0.000 1.113 232 I CB 1.663 39.424 38.000 -0.398 0.000 1.289 232 I HN 0.656 nan 8.210 nan 0.000 0.436 233 H N 5.380 124.257 119.070 -0.322 0.000 2.597 233 H HA 0.403 4.959 4.556 0.000 0.000 0.303 233 H C -1.227 173.938 175.328 -0.271 0.000 1.057 233 H CA -0.196 55.736 56.048 -0.194 0.000 1.261 233 H CB 0.371 30.073 29.762 -0.101 0.000 1.397 233 H HN 0.298 nan 8.280 nan 0.000 0.461 234 Y N 1.424 121.785 120.300 0.102 0.000 2.419 234 Y HA 0.324 4.874 4.550 0.000 0.000 0.328 234 Y C 0.364 176.293 175.900 0.047 0.000 1.162 234 Y CA -0.665 57.459 58.100 0.040 0.000 1.174 234 Y CB 1.279 39.744 38.460 0.007 0.000 1.228 234 Y HN 0.611 nan 8.280 nan 0.000 0.473 235 N N 0.670 119.446 118.700 0.126 0.000 2.258 235 N HA 0.375 5.115 4.740 0.000 0.000 0.299 235 N C -2.020 173.441 175.510 -0.083 0.000 1.047 235 N CA -0.829 52.277 53.050 0.093 0.000 0.814 235 N CB 1.607 40.136 38.487 0.071 0.000 1.413 235 N HN 0.406 nan 8.380 nan 0.000 0.478 236 Y N 1.554 121.895 120.300 0.069 0.000 2.331 236 Y HA 0.283 4.833 4.550 0.000 0.000 0.338 236 Y C 0.652 176.503 175.900 -0.082 0.000 0.976 236 Y CA -0.770 57.337 58.100 0.011 0.000 1.137 236 Y CB 1.259 39.721 38.460 0.003 0.000 1.172 236 Y HN 0.445 nan 8.280 nan 0.000 0.478 237 M N 1.922 121.520 119.600 -0.004 0.000 2.453 237 M HA 0.205 4.685 4.480 0.000 0.000 0.239 237 M C -0.586 175.543 176.300 -0.286 0.000 1.151 237 M CA 0.187 55.410 55.300 -0.129 0.000 0.989 237 M CB -0.703 31.855 32.600 -0.072 0.000 1.548 237 M HN 0.526 nan 8.290 nan 0.000 0.479 238 C N -0.588 118.570 119.300 -0.237 0.000 3.082 238 C HA 0.537 4.997 4.460 0.000 0.000 0.324 238 C C -0.710 174.185 174.990 -0.159 0.000 1.210 238 C CA -0.983 57.886 59.018 -0.248 0.000 1.366 238 C CB 1.572 29.336 27.740 0.039 0.000 1.756 238 C HN 0.396 nan 8.230 nan 0.000 0.485 239 Y N 1.479 121.824 120.300 0.075 0.000 2.304 239 Y HA 0.191 4.742 4.550 0.000 0.000 0.327 239 Y C 1.735 177.682 175.900 0.078 0.000 1.209 239 Y CA 0.363 58.513 58.100 0.083 0.000 1.299 239 Y CB 0.910 39.441 38.460 0.118 0.000 1.249 239 Y HN 0.752 nan 8.280 nan 0.000 0.519 240 S N 0.436 116.277 115.700 0.235 0.000 2.383 240 S HA -0.241 4.229 4.470 0.000 0.000 0.229 240 S C 2.177 176.863 174.600 0.143 0.000 1.030 240 S CA 1.644 59.925 58.200 0.135 0.000 1.002 240 S CB -0.513 62.733 63.200 0.076 0.000 0.829 240 S HN 0.849 nan 8.310 nan 0.000 0.467 241 S N 1.053 116.845 115.700 0.153 0.000 2.383 241 S HA -0.170 4.300 4.470 0.000 0.000 0.229 241 S C 2.037 176.709 174.600 0.120 0.000 1.030 241 S CA 1.402 59.662 58.200 0.101 0.000 1.002 241 S CB -1.167 62.060 63.200 0.045 0.000 0.829 241 S HN 0.626 nan 8.310 nan 0.000 0.467 242 C N 1.520 120.936 119.300 0.193 0.000 2.446 242 C HA 0.185 4.645 4.460 0.000 0.000 0.277 242 C C 2.787 177.866 174.990 0.148 0.000 1.275 242 C CA 0.822 59.951 59.018 0.184 0.000 1.727 242 C CB -1.319 26.590 27.740 0.282 0.000 2.010 242 C HN 0.621 nan 8.230 nan 0.000 0.486 243 M N 0.748 120.444 119.600 0.160 0.000 2.510 243 M HA 0.120 4.600 4.480 0.000 0.000 0.256 243 M C 2.172 178.582 176.300 0.183 0.000 1.132 243 M CA 1.092 56.495 55.300 0.172 0.000 1.105 243 M CB -0.365 32.334 32.600 0.164 0.000 1.375 243 M HN 0.492 nan 8.290 nan 0.000 0.477 244 G N 0.603 109.479 108.800 0.128 0.000 2.623 244 G HA2 0.354 4.314 3.960 0.000 0.000 0.214 244 G HA3 0.354 4.314 3.960 0.000 0.000 0.214 244 G C 0.865 175.758 174.900 -0.012 0.000 1.138 244 G CA 0.435 45.584 45.100 0.083 0.000 0.794 244 G HN 0.607 nan 8.290 nan 0.000 0.535 245 G N -0.395 108.397 108.800 -0.013 0.000 2.877 245 G HA2 -0.242 3.718 3.960 0.000 0.000 0.279 245 G HA3 -0.242 3.718 3.960 0.000 0.000 0.279 245 G C 0.957 175.838 174.900 -0.032 0.000 1.431 245 G CA -0.078 44.994 45.100 -0.048 0.000 0.883 245 G HN 0.059 nan 8.290 nan 0.000 0.547 246 M N 0.200 119.779 119.600 -0.034 0.000 2.405 246 M HA -0.183 4.297 4.480 0.000 0.000 0.256 246 M C 1.845 178.139 176.300 -0.010 0.000 1.067 246 M CA 2.531 57.821 55.300 -0.018 0.000 1.073 246 M CB -1.620 30.969 32.600 -0.018 0.000 1.273 246 M HN 0.618 nan 8.290 nan 0.000 0.443 247 N N 0.740 119.434 118.700 -0.011 0.000 2.484 247 N HA 0.124 4.864 4.740 0.000 0.000 0.245 247 N C -0.619 174.897 175.510 0.010 0.000 1.184 247 N CA -0.082 52.971 53.050 0.004 0.000 0.884 247 N CB -0.397 38.099 38.487 0.015 0.000 1.182 247 N HN 0.242 nan 8.380 nan 0.000 0.493 248 R N -1.255 119.251 120.500 0.009 0.000 2.884 248 R HA -0.189 4.151 4.340 0.000 0.000 0.251 248 R C -1.124 175.199 176.300 0.037 0.000 0.870 248 R CA 0.247 56.362 56.100 0.026 0.000 0.647 248 R CB -2.724 27.595 30.300 0.031 0.000 1.415 248 R HN -0.008 nan 8.270 nan 0.000 0.513 249 S N 3.752 119.471 115.700 0.031 0.000 2.455 249 S HA 0.238 4.708 4.470 0.000 0.000 0.278 249 S C -1.326 173.366 174.600 0.153 0.000 1.216 249 S CA -0.784 57.459 58.200 0.070 0.000 1.055 249 S CB 0.944 64.110 63.200 -0.056 0.000 0.939 249 S HN 0.473 nan 8.310 nan 0.000 0.494 250 P HA 0.303 nan 4.420 nan 0.000 0.274 250 P C -0.461 176.892 177.300 0.089 0.000 1.237 250 P CA -0.512 62.631 63.100 0.071 0.000 0.793 250 P CB 0.534 32.248 31.700 0.023 0.000 0.977 251 I N -1.328 119.226 120.570 -0.026 0.000 2.693 251 I HA 0.598 4.768 4.170 0.000 0.000 0.303 251 I C -0.847 175.186 176.117 -0.140 0.000 1.025 251 I CA -1.532 59.697 61.300 -0.119 0.000 1.086 251 I CB 1.859 39.726 38.000 -0.222 0.000 1.268 251 I HN 0.109 nan 8.210 nan 0.000 0.440 252 L N 2.942 124.068 121.223 -0.162 0.000 2.342 252 L HA 0.572 4.912 4.340 0.000 0.000 0.271 252 L C -0.293 176.399 176.870 -0.296 0.000 1.008 252 L CA -0.622 54.094 54.840 -0.208 0.000 0.818 252 L CB 2.209 44.189 42.059 -0.131 0.000 1.296 252 L HN 0.653 nan 8.230 nan 0.000 0.427 253 T N 3.119 117.349 114.554 -0.540 0.000 2.794 253 T HA 0.599 4.949 4.350 0.000 0.000 0.280 253 T C -0.198 174.217 174.700 -0.475 0.000 0.987 253 T CA -0.223 61.534 62.100 -0.572 0.000 0.993 253 T CB 1.025 69.338 68.868 -0.924 0.000 0.939 253 T HN 0.258 nan 8.240 nan 0.000 0.449 254 I N 4.394 124.825 120.570 -0.231 0.000 2.362 254 I HA 0.404 4.574 4.170 0.000 0.000 0.289 254 I C -0.584 175.527 176.117 -0.010 0.000 0.994 254 I CA -0.908 60.343 61.300 -0.082 0.000 1.158 254 I CB 1.373 39.347 38.000 -0.042 0.000 1.315 254 I HN 0.331 nan 8.210 nan 0.000 0.451 255 I N 5.634 126.275 120.570 0.118 0.000 2.362 255 I HA 0.332 4.502 4.170 0.000 0.000 0.289 255 I C 0.279 176.533 176.117 0.228 0.000 0.994 255 I CA -0.353 61.068 61.300 0.202 0.000 1.158 255 I CB 1.461 39.682 38.000 0.367 0.000 1.315 255 I HN 0.539 nan 8.210 nan 0.000 0.451 256 T N 4.081 118.685 114.554 0.085 0.000 2.856 256 T HA 0.660 5.010 4.350 0.000 0.000 0.283 256 T C -0.608 173.965 174.700 -0.212 0.000 1.008 256 T CA -0.782 61.299 62.100 -0.032 0.000 0.997 256 T CB 2.326 71.191 68.868 -0.005 0.000 0.992 256 T HN 0.270 nan 8.240 nan 0.000 0.454 257 L N 2.165 123.102 121.223 -0.477 0.000 2.275 257 L HA 0.593 4.933 4.340 0.000 0.000 0.288 257 L C -0.330 176.381 176.870 -0.266 0.000 1.046 257 L CA 0.063 54.578 54.840 -0.542 0.000 0.805 257 L CB 0.624 42.088 42.059 -0.991 0.000 1.193 257 L HN 0.832 nan 8.230 nan 0.000 0.426 258 E N 1.951 122.045 120.200 -0.177 0.000 2.369 258 E HA 0.365 4.715 4.350 0.000 0.000 0.270 258 E C -1.364 175.183 176.600 -0.088 0.000 0.909 258 E CA -0.930 55.413 56.400 -0.096 0.000 0.775 258 E CB 1.655 31.320 29.700 -0.059 0.000 1.270 258 E HN 0.674 nan 8.360 nan 0.000 0.445 259 D N -0.297 120.071 120.400 -0.053 0.000 2.451 259 D HA -0.011 4.629 4.640 0.000 0.000 0.259 259 D C 0.973 177.253 176.300 -0.034 0.000 1.201 259 D CA -0.398 53.573 54.000 -0.047 0.000 1.028 259 D CB 0.486 41.275 40.800 -0.020 0.000 1.095 259 D HN 0.352 nan 8.370 nan 0.000 0.539 260 S N -0.943 114.740 115.700 -0.028 0.000 2.465 260 S HA -0.163 4.307 4.470 0.000 0.000 0.241 260 S C 1.376 175.966 174.600 -0.016 0.000 1.000 260 S CA 0.961 59.148 58.200 -0.021 0.000 0.964 260 S CB -0.627 62.562 63.200 -0.017 0.000 0.763 260 S HN 0.393 nan 8.310 nan 0.000 0.512 261 S N 0.202 115.894 115.700 -0.013 0.000 2.556 261 S HA 0.516 4.986 4.470 0.000 0.000 0.216 261 S C 1.441 176.035 174.600 -0.011 0.000 0.970 261 S CA 0.176 58.370 58.200 -0.010 0.000 0.912 261 S CB 0.356 63.553 63.200 -0.005 0.000 0.790 261 S HN 1.036 nan 8.310 nan 0.000 0.504 262 G N 2.157 110.949 108.800 -0.014 0.000 2.176 262 G HA2 -0.214 3.746 3.960 0.000 0.000 0.232 262 G HA3 -0.214 3.746 3.960 0.000 0.000 0.232 262 G C -0.194 174.700 174.900 -0.010 0.000 0.986 262 G CA -0.592 44.500 45.100 -0.014 0.000 0.643 262 G HN 0.427 nan 8.290 nan 0.000 0.522 263 N N 0.612 119.310 118.700 -0.004 0.000 2.492 263 N HA 0.286 5.026 4.740 0.000 0.000 0.262 263 N C 0.397 175.917 175.510 0.017 0.000 1.202 263 N CA -0.148 52.907 53.050 0.008 0.000 0.926 263 N CB 1.384 39.882 38.487 0.017 0.000 1.078 263 N HN 0.388 nan 8.380 nan 0.000 0.454 264 L N 3.044 124.288 121.223 0.035 0.000 2.513 264 L HA 0.023 4.363 4.340 0.000 0.000 0.272 264 L C 0.754 177.708 176.870 0.141 0.000 1.187 264 L CA 0.649 55.532 54.840 0.072 0.000 0.895 264 L CB 0.196 42.302 42.059 0.078 0.000 1.147 264 L HN 0.558 nan 8.230 nan 0.000 0.483 265 L N 4.381 125.659 121.223 0.092 0.000 2.685 265 L HA 0.517 4.857 4.340 0.000 0.000 0.235 265 L C 0.858 177.730 176.870 0.003 0.000 1.070 265 L CA 0.295 55.188 54.840 0.089 0.000 0.888 265 L CB 0.196 42.262 42.059 0.011 0.000 1.203 265 L HN 0.797 nan 8.230 nan 0.000 0.499 266 G N 0.091 108.881 108.800 -0.018 0.000 2.547 266 G HA2 0.558 4.518 3.960 0.000 0.000 0.291 266 G HA3 0.558 4.518 3.960 0.000 0.000 0.291 266 G C -1.950 173.028 174.900 0.130 0.000 1.471 266 G CA -0.498 44.597 45.100 -0.008 0.000 0.798 266 G HN -0.086 nan 8.290 nan 0.000 0.504 267 R N 0.312 121.054 120.500 0.403 0.000 2.643 267 R HA 0.599 4.939 4.340 0.000 0.000 0.269 267 R C -2.333 174.237 176.300 0.450 0.000 1.037 267 R CA -0.628 55.717 56.100 0.409 0.000 0.894 267 R CB 2.543 33.015 30.300 0.287 0.000 1.238 267 R HN 0.595 nan 8.270 nan 0.000 0.459 268 D N 0.406 121.057 120.400 0.418 0.000 2.596 268 D HA 0.551 5.191 4.640 0.000 0.000 0.262 268 D C -1.671 174.790 176.300 0.269 0.000 1.210 268 D CA 0.013 54.177 54.000 0.274 0.000 0.873 268 D CB 2.445 43.324 40.800 0.132 0.000 1.408 268 D HN 0.606 nan 8.370 nan 0.000 0.441 269 S N -0.350 115.514 115.700 0.273 0.000 2.615 269 S HA 0.871 5.341 4.470 0.000 0.000 0.269 269 S C -1.399 173.427 174.600 0.376 0.000 1.161 269 S CA -0.922 57.408 58.200 0.217 0.000 0.817 269 S CB 1.456 64.701 63.200 0.076 0.000 1.131 269 S HN 0.607 nan 8.310 nan 0.000 0.467 270 F N -1.443 118.586 119.950 0.132 0.000 2.703 270 F HA 0.750 5.277 4.527 0.000 0.000 0.308 270 F C -0.782 175.025 175.800 0.012 0.000 1.126 270 F CA -0.980 57.079 58.000 0.098 0.000 0.959 270 F CB 0.961 40.041 39.000 0.134 0.000 1.297 270 F HN 0.838 nan 8.300 nan 0.000 0.441 271 E N 1.218 121.481 120.200 0.106 0.000 2.373 271 E HA 0.565 4.915 4.350 0.000 0.000 0.263 271 E C -1.657 174.914 176.600 -0.048 0.000 1.073 271 E CA -0.753 55.617 56.400 -0.051 0.000 0.894 271 E CB 1.792 31.450 29.700 -0.070 0.000 1.008 271 E HN 0.732 nan 8.360 nan 0.000 0.420 272 V N 4.363 124.168 119.914 -0.181 0.000 2.760 272 V HA 0.485 4.605 4.120 0.000 0.000 0.309 272 V C -1.401 174.492 176.094 -0.336 0.000 1.077 272 V CA -0.700 61.444 62.300 -0.259 0.000 0.910 272 V CB 1.861 33.489 31.823 -0.326 0.000 1.008 272 V HN 0.767 nan 8.190 nan 0.000 0.424 273 R N 5.079 125.318 120.500 -0.434 0.000 2.409 273 R HA 0.703 5.043 4.340 0.000 0.000 0.313 273 R C -1.846 174.351 176.300 -0.171 0.000 0.953 273 R CA -0.460 55.462 56.100 -0.297 0.000 0.849 273 R CB 1.885 31.963 30.300 -0.369 0.000 1.171 273 R HN 0.604 nan 8.270 nan 0.000 0.458 274 V N 5.536 125.407 119.914 -0.072 0.000 2.364 274 V HA 0.366 4.486 4.120 0.000 0.000 0.272 274 V C 0.172 176.427 176.094 0.269 0.000 1.036 274 V CA -0.418 61.900 62.300 0.030 0.000 0.880 274 V CB 0.420 32.239 31.823 -0.007 0.000 0.991 274 V HN 0.979 nan 8.190 nan 0.000 0.460 275 C N 2.543 122.031 119.300 0.312 0.000 3.318 275 C HA 0.861 5.321 4.460 0.000 0.000 0.322 275 C C 1.400 176.560 174.990 0.283 0.000 1.398 275 C CA -0.240 58.962 59.018 0.306 0.000 1.339 275 C CB 1.295 29.139 27.740 0.174 0.000 1.668 275 C HN 0.857 nan 8.230 nan 0.000 0.462 276 A N -0.542 122.327 122.820 0.082 0.000 1.898 276 A HA 0.073 4.393 4.320 0.000 0.000 0.216 276 A C 1.027 178.665 177.584 0.091 0.000 1.181 276 A CA 1.853 53.938 52.037 0.079 0.000 0.620 276 A CB -0.734 18.231 19.000 -0.059 0.000 0.819 276 A HN 1.109 nan 8.150 nan 0.000 0.442 277 C N -0.206 119.133 119.300 0.065 0.000 2.566 277 C HA 0.409 4.869 4.460 0.000 0.000 0.300 277 C C -1.553 173.472 174.990 0.057 0.000 1.147 277 C CA -0.932 58.118 59.018 0.052 0.000 1.644 277 C CB 0.186 27.938 27.740 0.020 0.000 1.691 277 C HN 0.393 nan 8.230 nan 0.000 0.440 278 P HA -0.132 nan 4.420 nan 0.000 0.215 278 P C 1.783 179.049 177.300 -0.055 0.000 1.157 278 P CA 1.954 65.116 63.100 0.102 0.000 0.874 278 P CB 0.179 31.951 31.700 0.121 0.000 0.790 279 G N -0.222 108.554 108.800 -0.039 0.000 2.446 279 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 279 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 279 G C 1.775 176.599 174.900 -0.126 0.000 1.168 279 G CA 0.817 45.873 45.100 -0.074 0.000 0.771 279 G HN 0.210 nan 8.290 nan 0.000 0.551 280 R N 0.268 120.720 120.500 -0.080 0.000 2.066 280 R HA -0.083 4.257 4.340 0.000 0.000 0.232 280 R C 2.106 178.329 176.300 -0.129 0.000 1.131 280 R CA 1.760 57.811 56.100 -0.081 0.000 0.955 280 R CB -0.353 29.925 30.300 -0.038 0.000 0.851 280 R HN 0.194 nan 8.270 nan 0.000 0.432 281 D N -0.087 120.238 120.400 -0.125 0.000 2.144 281 D HA -0.178 4.462 4.640 0.000 0.000 0.199 281 D C 1.912 177.962 176.300 -0.417 0.000 0.984 281 D CA 1.043 54.970 54.000 -0.121 0.000 0.834 281 D CB -0.209 40.644 40.800 0.089 0.000 0.955 281 D HN 0.262 nan 8.370 nan 0.000 0.465 282 R N 0.720 120.675 120.500 -0.909 0.000 2.081 282 R HA -0.062 4.278 4.340 0.000 0.000 0.235 282 R C 2.127 178.114 176.300 -0.521 0.000 1.131 282 R CA 1.032 56.339 56.100 -1.322 0.000 0.960 282 R CB 0.081 29.673 30.300 -1.180 0.000 0.856 282 R HN 0.097 nan 8.270 nan 0.000 0.436 283 R N -0.465 119.840 120.500 -0.326 0.000 2.081 283 R HA -0.077 4.263 4.340 0.000 0.000 0.235 283 R C 2.305 178.528 176.300 -0.129 0.000 1.131 283 R CA 2.041 58.035 56.100 -0.177 0.000 0.960 283 R CB -0.480 29.748 30.300 -0.120 0.000 0.856 283 R HN 0.289 nan 8.270 nan 0.000 0.436 284 T N 0.968 115.451 114.554 -0.119 0.000 2.684 284 T HA -0.160 4.190 4.350 0.000 0.000 0.267 284 T C 1.603 176.276 174.700 -0.045 0.000 1.036 284 T CA 1.444 63.506 62.100 -0.064 0.000 1.148 284 T CB -0.124 68.719 68.868 -0.041 0.000 0.863 284 T HN 0.383 nan 8.240 nan 0.000 0.436 285 E N 0.619 120.790 120.200 -0.049 0.000 2.106 285 E HA -0.103 4.247 4.350 0.000 0.000 0.192 285 E C 2.357 178.953 176.600 -0.006 0.000 0.984 285 E CA 0.846 57.255 56.400 0.015 0.000 0.806 285 E CB -0.036 29.746 29.700 0.137 0.000 0.750 285 E HN 0.592 nan 8.360 nan 0.000 0.458 286 E N 0.497 120.663 120.200 -0.056 0.000 2.152 286 E HA -0.171 4.179 4.350 0.000 0.000 0.192 286 E C 1.864 178.442 176.600 -0.036 0.000 0.983 286 E CA 0.577 56.948 56.400 -0.048 0.000 0.818 286 E CB 0.105 29.757 29.700 -0.080 0.000 0.758 286 E HN 0.090 nan 8.360 nan 0.000 0.467 287 E N 1.177 121.352 120.200 -0.042 0.000 2.031 287 E HA -0.158 4.192 4.350 0.000 0.000 0.193 287 E C 1.710 178.300 176.600 -0.018 0.000 0.994 287 E CA 1.140 57.521 56.400 -0.030 0.000 0.800 287 E CB -0.059 29.622 29.700 -0.032 0.000 0.752 287 E HN 0.149 nan 8.360 nan 0.000 0.447 288 N N 0.152 118.845 118.700 -0.012 0.000 2.272 288 N HA -0.167 4.573 4.740 0.000 0.000 0.185 288 N C 1.312 176.822 175.510 -0.001 0.000 1.014 288 N CA 0.506 53.554 53.050 -0.003 0.000 0.870 288 N CB -0.259 38.232 38.487 0.005 0.000 0.975 288 N HN 0.149 nan 8.380 nan 0.000 0.433 289 L N 0.631 121.853 121.223 -0.002 0.000 2.762 289 L HA 0.118 4.458 4.340 0.000 0.000 0.250 289 L C 0.616 177.483 176.870 -0.005 0.000 1.160 289 L CA 0.464 55.304 54.840 -0.000 0.000 0.951 289 L CB -0.618 41.440 42.059 -0.001 0.000 1.148 289 L HN 0.062 nan 8.230 nan 0.000 0.424 290 R N 0.000 120.496 120.500 -0.006 0.000 2.786 290 R HA 0.000 4.340 4.340 0.000 0.000 0.208 290 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 290 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535