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 2x6s_1_A DATA FIRST_RESID 118 DATA SEQUENCE PQKPFDKFFM DYIGPLPPSQ GYLYVLVVVD GMTGFTWLYP TKAPSTSATV DATA SEQUENCE KSLNVLTSIA IPRVIHSDQG AAFTSSTFAE WAKERGIHLE FSTPYHPQSG DATA SEQUENCE SKVERKNSDM KRLLTKLLVG RPTKWYDLLP VVQLAMNNTY SPVLKYTPHQ DATA SEQUENCE LLFGIDSNTP FANQDTLDLT REEELSLLQE IRTSLYHP 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 118 P HA 0.000 nan 4.420 nan 0.000 0.216 118 P C 0.000 177.302 177.300 0.004 0.000 1.155 118 P CA 0.000 63.101 63.100 0.002 0.000 0.800 118 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 119 Q N 1.452 121.259 119.800 0.011 0.000 2.369 119 Q HA 0.306 4.646 4.340 -0.000 0.000 0.295 119 Q C -0.635 175.377 176.000 0.019 0.000 1.075 119 Q CA 0.092 55.905 55.803 0.016 0.000 0.941 119 Q CB 1.502 30.256 28.738 0.027 0.000 1.260 119 Q HN 0.445 nan 8.270 nan 0.000 0.417 120 K N 2.077 122.492 120.400 0.025 0.000 2.523 120 K HA 0.436 4.756 4.320 -0.000 0.000 0.257 120 K C -2.793 173.845 176.600 0.064 0.000 0.932 120 K CA -2.285 54.022 56.287 0.034 0.000 0.812 120 K CB 2.232 34.746 32.500 0.023 0.000 1.326 120 K HN 0.369 nan 8.250 nan 0.000 0.433 121 P HA 0.071 nan 4.420 nan 0.000 0.267 121 P C -0.679 176.791 177.300 0.284 0.000 1.200 121 P CA 0.362 63.550 63.100 0.145 0.000 0.772 121 P CB 0.082 31.881 31.700 0.164 0.000 0.855 122 F N -0.844 119.144 119.950 0.062 0.000 2.840 122 F HA -0.248 4.279 4.527 -0.000 0.000 0.310 122 F C 1.274 176.910 175.800 -0.272 0.000 0.688 122 F CA 0.917 58.842 58.000 -0.126 0.000 1.286 122 F CB -2.069 36.860 39.000 -0.118 0.000 1.612 122 F HN 0.299 nan 8.300 nan 0.000 0.335 123 D N 0.241 120.617 120.400 -0.040 0.000 2.103 123 D HA -0.031 4.609 4.640 -0.000 0.000 0.199 123 D C 1.163 177.351 176.300 -0.187 0.000 0.978 123 D CA 1.788 55.734 54.000 -0.091 0.000 0.829 123 D CB 0.100 40.879 40.800 -0.034 0.000 0.981 123 D HN 0.325 nan 8.370 nan 0.000 0.464 124 K N -0.278 120.018 120.400 -0.172 0.000 2.565 124 K HA 0.264 4.584 4.320 -0.000 0.000 0.249 124 K C -1.832 174.739 176.600 -0.048 0.000 0.958 124 K CA -0.463 55.711 56.287 -0.189 0.000 0.806 124 K CB 0.796 33.208 32.500 -0.148 0.000 1.194 124 K HN -0.342 nan 8.250 nan 0.000 0.434 125 F N 4.077 123.884 119.950 -0.238 0.000 2.443 125 F HA 0.519 5.046 4.527 -0.000 0.000 0.335 125 F C -0.443 175.146 175.800 -0.352 0.000 1.104 125 F CA -1.273 56.621 58.000 -0.178 0.000 1.013 125 F CB 0.943 39.883 39.000 -0.100 0.000 1.136 125 F HN 0.375 nan 8.300 nan 0.000 0.470 126 F N 4.126 124.196 119.950 0.200 0.000 2.436 126 F HA 0.613 5.140 4.527 -0.000 0.000 0.340 126 F C 0.233 176.049 175.800 0.026 0.000 1.113 126 F CA -0.717 57.351 58.000 0.113 0.000 1.022 126 F CB 1.574 40.624 39.000 0.084 0.000 1.128 126 F HN 0.366 nan 8.300 nan 0.000 0.466 127 M N 2.213 121.868 119.600 0.092 0.000 2.501 127 M HA 0.796 5.275 4.480 -0.000 0.000 0.293 127 M C -2.243 173.974 176.300 -0.138 0.000 1.192 127 M CA -0.480 54.768 55.300 -0.088 0.000 0.886 127 M CB 2.805 35.255 32.600 -0.249 0.000 1.710 127 M HN 0.496 nan 8.290 nan 0.000 0.457 128 D N 0.710 121.075 120.400 -0.058 0.000 2.648 128 D HA 0.424 5.064 4.640 -0.000 0.000 0.244 128 D C -2.218 174.131 176.300 0.081 0.000 1.244 128 D CA -0.159 53.908 54.000 0.112 0.000 0.772 128 D CB 1.732 42.614 40.800 0.136 0.000 1.379 128 D HN 0.640 nan 8.370 nan 0.000 0.428 129 Y N 0.609 121.075 120.300 0.277 0.000 2.352 129 Y HA 0.499 5.049 4.550 -0.000 0.000 0.326 129 Y C 0.477 176.474 175.900 0.161 0.000 1.166 129 Y CA -0.474 57.751 58.100 0.207 0.000 1.182 129 Y CB 1.135 39.686 38.460 0.152 0.000 1.216 129 Y HN 0.244 nan 8.280 nan 0.000 0.474 130 I N 0.202 120.966 120.570 0.325 0.000 2.648 130 I HA 1.042 5.212 4.170 -0.000 0.000 0.304 130 I C 0.248 176.451 176.117 0.143 0.000 1.009 130 I CA -0.700 60.699 61.300 0.164 0.000 1.114 130 I CB 1.944 39.958 38.000 0.024 0.000 1.293 130 I HN 0.687 nan 8.210 nan 0.000 0.449 131 G N 3.547 112.334 108.800 -0.022 0.000 2.371 131 G HA2 0.113 4.073 3.960 -0.000 0.000 0.663 131 G HA3 0.113 4.073 3.960 -0.000 0.000 0.663 131 G C -3.215 171.584 174.900 -0.169 0.000 1.311 131 G CA -0.845 44.093 45.100 -0.269 0.000 0.985 131 G HN 0.723 nan 8.290 nan 0.000 0.566 132 P HA 0.623 nan 4.420 nan 0.000 0.275 132 P C -0.267 176.799 177.300 -0.390 0.000 1.228 132 P CA -0.273 62.416 63.100 -0.684 0.000 0.786 132 P CB 0.955 32.399 31.700 -0.427 0.000 0.927 133 L N 2.652 123.644 121.223 -0.386 0.000 2.313 133 L HA 0.500 4.840 4.340 -0.000 0.000 0.268 133 L C -2.267 174.603 176.870 0.001 0.000 1.010 133 L CA -2.805 51.877 54.840 -0.263 0.000 0.814 133 L CB 1.450 43.157 42.059 -0.587 0.000 1.304 133 L HN 0.170 nan 8.230 nan 0.000 0.441 134 P HA 0.029 nan 4.420 nan 0.000 0.264 134 P C -2.517 175.015 177.300 0.387 0.000 1.183 134 P CA -0.604 62.629 63.100 0.221 0.000 0.763 134 P CB -0.234 31.608 31.700 0.237 0.000 0.807 135 P HA 0.084 nan 4.420 nan 0.000 0.274 135 P C -0.422 176.908 177.300 0.051 0.000 1.291 135 P CA 0.270 63.463 63.100 0.154 0.000 0.815 135 P CB 0.292 32.028 31.700 0.061 0.000 0.897 136 S N 3.549 119.211 115.700 -0.063 0.000 2.438 136 S HA 0.134 4.604 4.470 -0.000 0.000 0.316 136 S C 0.396 174.812 174.600 -0.308 0.000 1.084 136 S CA -0.316 57.677 58.200 -0.346 0.000 1.107 136 S CB -0.222 62.357 63.200 -1.036 0.000 0.981 136 S HN 0.425 nan 8.310 nan 0.000 0.466 137 Q N 2.994 122.651 119.800 -0.238 0.000 2.435 137 Q HA -0.270 4.070 4.340 -0.000 0.000 0.286 137 Q C 0.949 176.747 176.000 -0.336 0.000 1.229 137 Q CA 0.844 56.488 55.803 -0.265 0.000 0.884 137 Q CB -1.989 26.536 28.738 -0.354 0.000 1.245 137 Q HN 1.410 nan 8.270 nan 0.000 0.488 138 G N -2.117 106.512 108.800 -0.286 0.000 2.195 138 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.224 138 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.224 138 G C -0.320 174.336 174.900 -0.406 0.000 0.990 138 G CA 0.064 44.935 45.100 -0.382 0.000 0.639 138 G HN 0.330 nan 8.290 nan 0.000 0.514 139 Y N -0.618 119.631 120.300 -0.084 0.000 2.387 139 Y HA 0.746 5.296 4.550 -0.000 0.000 0.336 139 Y C 1.261 177.353 175.900 0.320 0.000 1.067 139 Y CA -0.737 57.431 58.100 0.114 0.000 1.114 139 Y CB 1.621 40.151 38.460 0.116 0.000 1.208 139 Y HN -0.018 nan 8.280 nan 0.000 0.458 140 L N 1.443 122.974 121.223 0.513 0.000 2.948 140 L HA 0.282 4.621 4.340 -0.000 0.000 0.259 140 L C -1.088 175.736 176.870 -0.076 0.000 1.136 140 L CA 0.037 55.026 54.840 0.249 0.000 0.959 140 L CB 0.634 42.745 42.059 0.086 0.000 1.370 140 L HN 0.562 nan 8.230 nan 0.000 0.552 141 Y N -1.097 119.398 120.300 0.325 0.000 2.576 141 Y HA 0.584 5.134 4.550 -0.000 0.000 0.346 141 Y C -0.323 175.773 175.900 0.327 0.000 1.018 141 Y CA -1.118 57.118 58.100 0.227 0.000 1.050 141 Y CB 2.011 40.547 38.460 0.127 0.000 1.280 141 Y HN -0.476 nan 8.280 nan 0.000 0.474 142 V N 3.193 123.348 119.914 0.403 0.000 2.483 142 V HA 0.298 4.418 4.120 -0.000 0.000 0.297 142 V C -0.899 175.387 176.094 0.320 0.000 1.027 142 V CA -0.799 61.699 62.300 0.329 0.000 0.855 142 V CB 1.716 33.607 31.823 0.114 0.000 0.995 142 V HN 0.551 nan 8.190 nan 0.000 0.424 143 L N 7.003 128.360 121.223 0.223 0.000 2.361 143 L HA 0.459 4.799 4.340 -0.000 0.000 0.278 143 L C -0.249 176.645 176.870 0.040 0.000 1.113 143 L CA 0.612 55.364 54.840 -0.146 0.000 0.849 143 L CB 1.092 42.991 42.059 -0.266 0.000 1.155 143 L HN 0.468 nan 8.230 nan 0.000 0.452 144 V N 6.298 126.204 119.914 -0.012 0.000 2.370 144 V HA 0.490 4.610 4.120 -0.000 0.000 0.283 144 V C -0.341 175.780 176.094 0.044 0.000 1.023 144 V CA -0.624 61.699 62.300 0.039 0.000 0.857 144 V CB 1.571 33.407 31.823 0.020 0.000 0.985 144 V HN 0.514 nan 8.190 nan 0.000 0.443 145 V N 5.660 125.641 119.914 0.112 0.000 2.483 145 V HA 0.550 4.670 4.120 -0.000 0.000 0.297 145 V C -0.360 175.844 176.094 0.183 0.000 1.027 145 V CA -0.613 61.734 62.300 0.078 0.000 0.855 145 V CB 1.962 33.766 31.823 -0.030 0.000 0.995 145 V HN 0.597 nan 8.190 nan 0.000 0.424 146 V N 2.741 122.755 119.914 0.166 0.000 2.495 146 V HA 0.402 4.522 4.120 -0.000 0.000 0.298 146 V C -0.326 175.965 176.094 0.329 0.000 1.031 146 V CA -0.687 61.751 62.300 0.230 0.000 0.871 146 V CB 1.975 33.916 31.823 0.197 0.000 0.988 146 V HN 0.959 nan 8.190 nan 0.000 0.432 147 D N 3.461 124.086 120.400 0.373 0.000 2.348 147 D HA 0.338 4.978 4.640 -0.000 0.000 0.253 147 D C 1.343 177.841 176.300 0.330 0.000 1.161 147 D CA 0.719 54.965 54.000 0.411 0.000 0.876 147 D CB 1.804 42.806 40.800 0.336 0.000 1.160 147 D HN 0.602 nan 8.370 nan 0.000 0.459 148 G N 3.552 112.551 108.800 0.332 0.000 2.418 148 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 148 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 148 G C 1.318 176.347 174.900 0.214 0.000 1.158 148 G CA 1.064 46.372 45.100 0.346 0.000 0.771 148 G HN 0.612 nan 8.290 nan 0.000 0.545 149 M N 1.304 120.995 119.600 0.151 0.000 2.098 149 M HA -0.025 4.455 4.480 -0.000 0.000 0.262 149 M C 2.600 178.957 176.300 0.095 0.000 1.072 149 M CA 2.593 57.955 55.300 0.103 0.000 1.133 149 M CB -0.217 32.429 32.600 0.076 0.000 1.344 149 M HN 0.210 nan 8.290 nan 0.000 0.414 150 T N -3.453 111.164 114.554 0.105 0.000 3.057 150 T HA 0.371 4.721 4.350 -0.000 0.000 0.254 150 T C 1.578 176.346 174.700 0.113 0.000 1.094 150 T CA 0.515 62.674 62.100 0.098 0.000 1.088 150 T CB -0.264 68.657 68.868 0.088 0.000 0.934 150 T HN 0.798 nan 8.240 nan 0.000 0.497 151 G N 1.046 109.921 108.800 0.124 0.000 2.162 151 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 151 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 151 G C -0.098 174.831 174.900 0.049 0.000 0.976 151 G CA 0.063 45.219 45.100 0.093 0.000 0.655 151 G HN 0.661 nan 8.290 nan 0.000 0.533 152 F N 2.364 122.238 119.950 -0.126 0.000 2.529 152 F HA 0.507 5.034 4.527 -0.000 0.000 0.365 152 F C 0.773 176.282 175.800 -0.486 0.000 1.102 152 F CA 0.965 58.756 58.000 -0.348 0.000 1.271 152 F CB 0.920 39.603 39.000 -0.529 0.000 1.120 152 F HN 0.021 nan 8.300 nan 0.000 0.579 153 T N 6.058 120.142 114.554 -0.782 0.000 2.807 153 T HA 0.261 4.611 4.350 -0.000 0.000 0.279 153 T C -0.947 173.417 174.700 -0.560 0.000 0.993 153 T CA -0.447 61.382 62.100 -0.453 0.000 0.970 153 T CB 0.751 69.435 68.868 -0.305 0.000 0.950 153 T HN 0.445 nan 8.240 nan 0.000 0.441 154 W N 3.260 124.508 121.300 -0.086 0.000 2.551 154 W HA 0.602 5.262 4.660 -0.000 0.000 0.330 154 W C -0.917 175.476 176.519 -0.209 0.000 1.063 154 W CA -0.951 56.314 57.345 -0.133 0.000 1.222 154 W CB 1.316 30.772 29.460 -0.007 0.000 1.349 154 W HN 0.328 nan 8.180 nan 0.000 0.536 155 L N 3.589 124.712 121.223 -0.166 0.000 2.349 155 L HA 0.387 4.727 4.340 -0.000 0.000 0.278 155 L C -1.367 175.337 176.870 -0.278 0.000 0.996 155 L CA -0.956 53.809 54.840 -0.126 0.000 0.825 155 L CB 1.138 43.141 42.059 -0.092 0.000 1.243 155 L HN 0.283 nan 8.230 nan 0.000 0.412 156 Y N 3.905 124.273 120.300 0.115 0.000 2.345 156 Y HA 0.357 4.907 4.550 -0.000 0.000 0.331 156 Y C -2.113 173.893 175.900 0.178 0.000 0.959 156 Y CA -2.590 55.586 58.100 0.126 0.000 1.204 156 Y CB 1.416 39.947 38.460 0.117 0.000 1.135 156 Y HN 0.364 nan 8.280 nan 0.000 0.477 157 P HA 0.093 nan 4.420 nan 0.000 0.271 157 P C -0.265 177.283 177.300 0.413 0.000 1.216 157 P CA 0.056 63.342 63.100 0.310 0.000 0.771 157 P CB 1.479 33.184 31.700 0.009 0.000 0.864 158 T N -0.843 114.087 114.554 0.626 0.000 2.896 158 T HA 0.353 4.703 4.350 -0.000 0.000 0.297 158 T C 0.983 176.042 174.700 0.599 0.000 1.108 158 T CA -0.882 61.586 62.100 0.613 0.000 1.004 158 T CB 1.608 70.742 68.868 0.443 0.000 1.159 158 T HN 0.170 nan 8.240 nan 0.000 0.499 159 K N 0.536 121.137 120.400 0.335 0.000 2.155 159 K HA 0.360 4.680 4.320 -0.000 0.000 0.203 159 K C 0.985 177.703 176.600 0.197 0.000 1.052 159 K CA 0.744 57.135 56.287 0.173 0.000 0.948 159 K CB -0.243 32.252 32.500 -0.008 0.000 0.728 159 K HN 0.829 nan 8.250 nan 0.000 0.448 160 A N 1.637 124.468 122.820 0.018 0.000 2.572 160 A HA 0.439 4.759 4.320 -0.000 0.000 0.295 160 A C -2.701 174.413 177.584 -0.782 0.000 1.072 160 A CA -1.292 50.535 52.037 -0.351 0.000 0.691 160 A CB 1.733 20.585 19.000 -0.246 0.000 1.291 160 A HN -0.157 nan 8.150 nan 0.000 0.404 161 P HA 0.158 nan 4.420 nan 0.000 0.212 161 P C -0.024 176.708 177.300 -0.946 0.000 1.816 161 P CA 0.207 62.259 63.100 -1.747 0.000 0.944 161 P CB -0.318 30.380 31.700 -1.670 0.000 1.896 162 S N -1.329 114.035 115.700 -0.561 0.000 2.713 162 S HA 0.341 4.811 4.470 -0.000 0.000 0.283 162 S C 1.350 175.816 174.600 -0.223 0.000 1.161 162 S CA -0.263 57.738 58.200 -0.331 0.000 0.999 162 S CB 0.462 63.530 63.200 -0.220 0.000 1.039 162 S HN 0.016 nan 8.310 nan 0.000 0.548 163 T N 1.977 116.421 114.554 -0.182 0.000 2.684 163 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 163 T C 2.251 176.913 174.700 -0.063 0.000 1.036 163 T CA 2.127 64.157 62.100 -0.116 0.000 1.148 163 T CB -0.843 68.014 68.868 -0.019 0.000 0.863 163 T HN 0.883 nan 8.240 nan 0.000 0.436 164 S N 1.866 117.538 115.700 -0.048 0.000 2.382 164 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 164 S C 2.401 176.986 174.600 -0.024 0.000 1.027 164 S CA 1.139 59.324 58.200 -0.025 0.000 0.991 164 S CB -0.573 62.619 63.200 -0.013 0.000 0.823 164 S HN 0.484 nan 8.310 nan 0.000 0.469 165 A N 1.361 124.172 122.820 -0.015 0.000 1.969 165 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 165 A C 2.394 180.004 177.584 0.043 0.000 1.169 165 A CA 1.951 54.015 52.037 0.045 0.000 0.635 165 A CB -1.495 17.556 19.000 0.084 0.000 0.810 165 A HN 0.623 nan 8.150 nan 0.000 0.445 166 T N -0.482 114.078 114.554 0.010 0.000 2.770 166 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 166 T C 1.896 176.470 174.700 -0.210 0.000 1.039 166 T CA 1.440 63.502 62.100 -0.063 0.000 1.142 166 T CB -0.444 68.352 68.868 -0.120 0.000 0.868 166 T HN 0.138 nan 8.240 nan 0.000 0.435 167 V N 1.917 121.678 119.914 -0.254 0.000 2.255 167 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 167 V C 2.553 178.515 176.094 -0.220 0.000 1.051 167 V CA 1.973 63.995 62.300 -0.463 0.000 1.018 167 V CB -0.594 31.024 31.823 -0.342 0.000 0.641 167 V HN 0.466 nan 8.190 nan 0.000 0.445 168 K N 0.005 120.347 120.400 -0.096 0.000 2.074 168 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 168 K C 2.248 178.801 176.600 -0.077 0.000 1.048 168 K CA 2.138 58.409 56.287 -0.027 0.000 0.926 168 K CB -0.253 32.258 32.500 0.018 0.000 0.713 168 K HN 0.455 nan 8.250 nan 0.000 0.444 169 S N 0.934 116.531 115.700 -0.173 0.000 2.371 169 S HA -0.015 4.454 4.470 -0.000 0.000 0.224 169 S C 1.813 176.095 174.600 -0.530 0.000 1.029 169 S CA 1.000 58.934 58.200 -0.443 0.000 0.978 169 S CB -0.141 62.744 63.200 -0.526 0.000 0.833 169 S HN 0.268 nan 8.310 nan 0.000 0.466 170 L N 1.720 122.753 121.223 -0.317 0.000 2.217 170 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 170 L C 1.920 178.852 176.870 0.103 0.000 1.107 170 L CA 0.592 55.353 54.840 -0.132 0.000 0.783 170 L CB -0.583 41.395 42.059 -0.135 0.000 0.919 170 L HN 0.245 nan 8.230 nan 0.000 0.442 171 N N -0.284 118.485 118.700 0.115 0.000 2.289 171 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 171 N C 1.814 177.388 175.510 0.108 0.000 1.016 171 N CA 0.974 54.143 53.050 0.198 0.000 0.872 171 N CB -0.117 38.484 38.487 0.191 0.000 0.973 171 N HN 0.129 nan 8.380 nan 0.000 0.433 172 V N 0.771 120.709 119.914 0.039 0.000 2.346 172 V HA -0.102 4.018 4.120 -0.000 0.000 0.244 172 V C 2.248 178.394 176.094 0.086 0.000 1.037 172 V CA 0.789 63.134 62.300 0.075 0.000 1.029 172 V CB -0.427 31.464 31.823 0.113 0.000 0.663 172 V HN 0.174 nan 8.190 nan 0.000 0.454 173 L N 1.170 122.402 121.223 0.015 0.000 2.046 173 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 173 L C 2.561 179.484 176.870 0.088 0.000 1.077 173 L CA 2.781 57.617 54.840 -0.007 0.000 0.747 173 L CB -1.033 40.902 42.059 -0.207 0.000 0.896 173 L HN 0.574 nan 8.230 nan 0.000 0.432 174 T N -4.369 110.264 114.554 0.132 0.000 3.160 174 T HA -0.003 4.347 4.350 -0.000 0.000 0.257 174 T C 1.778 176.497 174.700 0.032 0.000 1.147 174 T CA 0.870 63.042 62.100 0.121 0.000 1.064 174 T CB -0.551 68.413 68.868 0.159 0.000 0.949 174 T HN 0.287 nan 8.240 nan 0.000 0.526 175 S N 1.169 116.895 115.700 0.044 0.000 2.423 175 S HA 0.045 4.514 4.470 -0.000 0.000 0.231 175 S C 1.776 176.354 174.600 -0.036 0.000 1.014 175 S CA 0.611 58.821 58.200 0.017 0.000 0.965 175 S CB -0.251 62.981 63.200 0.052 0.000 0.785 175 S HN 0.457 nan 8.310 nan 0.000 0.495 176 I N 0.812 121.345 120.570 -0.062 0.000 2.277 176 I HA 0.197 4.367 4.170 -0.000 0.000 0.243 176 I C 1.045 176.912 176.117 -0.417 0.000 1.094 176 I CA 0.632 61.817 61.300 -0.193 0.000 1.393 176 I CB -1.316 36.593 38.000 -0.152 0.000 1.078 176 I HN 0.199 nan 8.210 nan 0.000 0.417 177 A N 0.248 122.779 122.820 -0.483 0.000 2.599 177 A HA 0.544 4.864 4.320 -0.000 0.000 0.294 177 A C -1.052 176.398 177.584 -0.224 0.000 1.055 177 A CA -0.549 51.185 52.037 -0.505 0.000 0.683 177 A CB 0.961 19.374 19.000 -0.978 0.000 1.278 177 A HN -0.028 nan 8.150 nan 0.000 0.412 178 I N 2.922 123.387 120.570 -0.176 0.000 2.337 178 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 178 I C -1.958 174.065 176.117 -0.157 0.000 1.046 178 I CA -1.783 59.438 61.300 -0.133 0.000 1.324 178 I CB 0.588 38.492 38.000 -0.160 0.000 1.409 178 I HN 0.403 nan 8.210 nan 0.000 0.494 179 P HA 0.183 nan 4.420 nan 0.000 0.272 179 P C 0.565 177.704 177.300 -0.270 0.000 1.223 179 P CA -0.345 62.488 63.100 -0.445 0.000 0.784 179 P CB 1.398 32.530 31.700 -0.947 0.000 0.923 180 R N 1.329 121.692 120.500 -0.227 0.000 2.055 180 R HA 0.063 4.402 4.340 -0.000 0.000 0.226 180 R C 0.064 176.296 176.300 -0.113 0.000 1.135 180 R CA 1.192 57.209 56.100 -0.138 0.000 0.959 180 R CB -0.068 30.173 30.300 -0.097 0.000 0.854 180 R HN 0.342 nan 8.270 nan 0.000 0.431 181 V N 1.513 121.334 119.914 -0.154 0.000 2.680 181 V HA 0.385 4.505 4.120 -0.000 0.000 0.309 181 V C -0.428 175.542 176.094 -0.207 0.000 1.052 181 V CA -0.763 61.449 62.300 -0.147 0.000 0.908 181 V CB 2.087 33.848 31.823 -0.104 0.000 1.001 181 V HN 0.140 nan 8.190 nan 0.000 0.431 182 I N 3.910 124.361 120.570 -0.199 0.000 2.389 182 I HA 0.404 4.574 4.170 -0.000 0.000 0.288 182 I C -0.537 175.422 176.117 -0.263 0.000 0.999 182 I CA -0.514 60.695 61.300 -0.152 0.000 1.129 182 I CB 1.431 39.423 38.000 -0.013 0.000 1.288 182 I HN 0.665 nan 8.210 nan 0.000 0.444 183 H N 6.338 125.189 119.070 -0.365 0.000 2.488 183 H HA 0.561 5.116 4.556 -0.000 0.000 0.322 183 H C -0.922 174.281 175.328 -0.208 0.000 1.078 183 H CA -0.109 55.738 56.048 -0.336 0.000 1.260 183 H CB 1.617 31.165 29.762 -0.357 0.000 1.425 183 H HN 0.755 nan 8.280 nan 0.000 0.471 184 S N 3.010 118.349 115.700 -0.602 0.000 2.720 184 S HA 0.326 4.795 4.470 -0.000 0.000 0.287 184 S C -0.776 173.710 174.600 -0.191 0.000 1.168 184 S CA -0.981 57.014 58.200 -0.342 0.000 0.832 184 S CB 1.889 64.766 63.200 -0.539 0.000 1.166 184 S HN 0.664 nan 8.310 nan 0.000 0.493 185 D N -0.291 120.161 120.400 0.086 0.000 2.433 185 D HA 0.226 4.866 4.640 -0.000 0.000 0.255 185 D C 0.088 176.570 176.300 0.303 0.000 1.226 185 D CA -0.554 53.551 54.000 0.175 0.000 1.015 185 D CB 0.018 40.923 40.800 0.174 0.000 1.091 185 D HN 0.632 nan 8.370 nan 0.000 0.527 186 Q N -0.627 119.265 119.800 0.152 0.000 2.244 186 Q HA 0.267 4.607 4.340 -0.000 0.000 0.239 186 Q C 0.545 176.547 176.000 0.004 0.000 0.890 186 Q CA -0.448 55.354 55.803 -0.002 0.000 0.964 186 Q CB 0.403 29.063 28.738 -0.130 0.000 1.076 186 Q HN 0.559 nan 8.270 nan 0.000 0.447 187 G N 0.100 108.958 108.800 0.096 0.000 2.562 187 G HA2 0.108 4.068 3.960 -0.000 0.000 0.233 187 G HA3 0.108 4.068 3.960 -0.000 0.000 0.233 187 G C 0.927 175.720 174.900 -0.178 0.000 1.266 187 G CA 0.203 45.261 45.100 -0.069 0.000 0.852 187 G HN 0.373 nan 8.290 nan 0.000 0.581 188 A N 1.809 124.500 122.820 -0.215 0.000 1.940 188 A HA 0.089 4.409 4.320 -0.000 0.000 0.219 188 A C 2.773 180.209 177.584 -0.247 0.000 1.176 188 A CA 2.470 54.391 52.037 -0.194 0.000 0.631 188 A CB -0.681 18.217 19.000 -0.170 0.000 0.814 188 A HN 1.424 nan 8.150 nan 0.000 0.446 189 A N -1.166 121.382 122.820 -0.453 0.000 1.972 189 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 189 A C 1.730 179.028 177.584 -0.477 0.000 1.169 189 A CA 1.609 53.325 52.037 -0.534 0.000 0.635 189 A CB -0.608 17.933 19.000 -0.764 0.000 0.810 189 A HN 0.500 nan 8.150 nan 0.000 0.446 190 F N -0.138 119.699 119.950 -0.189 0.000 2.619 190 F HA 0.078 4.605 4.527 -0.000 0.000 0.293 190 F C 2.389 178.342 175.800 0.255 0.000 1.119 190 F CA 1.152 59.068 58.000 -0.141 0.000 1.445 190 F CB -0.795 38.220 39.000 0.025 0.000 1.119 190 F HN 0.276 nan 8.300 nan 0.000 0.573 191 T N -2.810 111.853 114.554 0.182 0.000 3.086 191 T HA 0.121 4.471 4.350 -0.000 0.000 0.250 191 T C 0.928 175.687 174.700 0.098 0.000 1.074 191 T CA 0.177 62.304 62.100 0.045 0.000 0.988 191 T CB -0.756 67.968 68.868 -0.240 0.000 0.988 191 T HN 0.116 nan 8.240 nan 0.000 0.530 192 S N 1.942 117.717 115.700 0.126 0.000 2.569 192 S HA 0.139 4.609 4.470 -0.000 0.000 0.274 192 S C 1.578 176.283 174.600 0.175 0.000 1.353 192 S CA -0.021 58.246 58.200 0.112 0.000 1.023 192 S CB 0.997 64.249 63.200 0.087 0.000 0.876 192 S HN 0.515 nan 8.310 nan 0.000 0.540 193 S N 1.308 117.079 115.700 0.119 0.000 2.461 193 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 193 S C 1.578 176.260 174.600 0.137 0.000 1.005 193 S CA 0.872 59.144 58.200 0.119 0.000 0.942 193 S CB -1.156 62.091 63.200 0.077 0.000 0.776 193 S HN 0.798 nan 8.310 nan 0.000 0.514 194 T N 1.785 116.427 114.554 0.146 0.000 2.737 194 T HA 0.031 4.381 4.350 -0.000 0.000 0.265 194 T C 1.233 176.081 174.700 0.248 0.000 1.038 194 T CA 1.336 63.534 62.100 0.163 0.000 1.144 194 T CB -0.547 68.402 68.868 0.134 0.000 0.866 194 T HN 0.453 nan 8.240 nan 0.000 0.434 195 F N 2.160 122.188 119.950 0.130 0.000 2.171 195 F HA 0.073 4.600 4.527 -0.000 0.000 0.300 195 F C 2.427 178.389 175.800 0.269 0.000 1.090 195 F CA 0.618 58.728 58.000 0.184 0.000 1.293 195 F CB -0.685 38.413 39.000 0.163 0.000 1.013 195 F HN 0.136 nan 8.300 nan 0.000 0.486 196 A N -0.218 122.722 122.820 0.201 0.000 1.940 196 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 196 A C 2.143 179.755 177.584 0.047 0.000 1.176 196 A CA 1.980 54.083 52.037 0.111 0.000 0.631 196 A CB -0.772 18.322 19.000 0.155 0.000 0.814 196 A HN 0.528 nan 8.150 nan 0.000 0.446 197 E N -1.810 118.439 120.200 0.083 0.000 2.046 197 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 197 E C 1.696 178.320 176.600 0.039 0.000 0.982 197 E CA 0.988 57.422 56.400 0.056 0.000 0.800 197 E CB -0.260 29.486 29.700 0.076 0.000 0.756 197 E HN 0.816 nan 8.360 nan 0.000 0.449 198 W N 1.747 122.982 121.300 -0.108 0.000 2.302 198 W HA -0.337 4.323 4.660 -0.000 0.000 0.320 198 W C 2.345 178.739 176.519 -0.207 0.000 1.241 198 W CA 2.684 59.945 57.345 -0.140 0.000 1.264 198 W CB -0.456 28.918 29.460 -0.145 0.000 1.154 198 W HN 0.060 nan 8.180 nan 0.000 0.483 199 A N 0.223 122.982 122.820 -0.102 0.000 1.877 199 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 199 A C 2.092 179.512 177.584 -0.273 0.000 1.186 199 A CA 2.129 54.000 52.037 -0.277 0.000 0.620 199 A CB -1.086 17.799 19.000 -0.192 0.000 0.822 199 A HN 0.416 nan 8.150 nan 0.000 0.443 200 K N -0.410 119.895 120.400 -0.158 0.000 2.057 200 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 200 K C 1.986 178.491 176.600 -0.158 0.000 1.049 200 K CA 1.518 57.735 56.287 -0.117 0.000 0.931 200 K CB -0.221 32.247 32.500 -0.054 0.000 0.714 200 K HN 0.590 nan 8.250 nan 0.000 0.440 201 E N 0.200 120.288 120.200 -0.187 0.000 2.147 201 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 201 E C 1.434 177.884 176.600 -0.251 0.000 1.005 201 E CA 1.523 57.803 56.400 -0.200 0.000 0.810 201 E CB 0.082 29.655 29.700 -0.212 0.000 0.736 201 E HN 0.410 nan 8.360 nan 0.000 0.460 202 R N -1.057 119.223 120.500 -0.366 0.000 2.427 202 R HA 0.245 4.585 4.340 -0.000 0.000 0.262 202 R C 1.130 177.266 176.300 -0.273 0.000 0.943 202 R CA 0.483 56.367 56.100 -0.361 0.000 1.081 202 R CB 0.524 30.499 30.300 -0.542 0.000 1.166 202 R HN 0.112 nan 8.270 nan 0.000 0.534 203 G N 1.998 110.668 108.800 -0.216 0.000 2.179 203 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 203 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 203 G C 0.113 174.929 174.900 -0.140 0.000 1.010 203 G CA 0.066 45.075 45.100 -0.152 0.000 0.736 203 G HN 0.353 nan 8.290 nan 0.000 0.513 204 I N 0.933 121.394 120.570 -0.180 0.000 2.416 204 I HA 0.196 4.366 4.170 -0.000 0.000 0.288 204 I C 0.969 177.055 176.117 -0.051 0.000 1.051 204 I CA -0.664 60.554 61.300 -0.136 0.000 1.375 204 I CB 0.851 38.746 38.000 -0.175 0.000 1.407 204 I HN 0.228 nan 8.210 nan 0.000 0.516 205 H N 7.512 126.505 119.070 -0.130 0.000 2.668 205 H HA 0.367 4.923 4.556 -0.000 0.000 0.303 205 H C -0.981 174.262 175.328 -0.143 0.000 1.074 205 H CA -0.830 55.150 56.048 -0.114 0.000 1.406 205 H CB 0.865 30.571 29.762 -0.094 0.000 1.442 205 H HN 0.475 nan 8.280 nan 0.000 0.482 206 L N 4.604 125.577 121.223 -0.417 0.000 2.305 206 L HA 0.200 4.540 4.340 -0.000 0.000 0.281 206 L C 0.003 176.271 176.870 -1.004 0.000 1.085 206 L CA -0.189 54.283 54.840 -0.613 0.000 0.813 206 L CB 1.294 43.113 42.059 -0.400 0.000 1.157 206 L HN 0.654 nan 8.230 nan 0.000 0.436 207 E N 2.581 122.188 120.200 -0.989 0.000 2.222 207 E HA 0.583 4.933 4.350 -0.000 0.000 0.267 207 E C -1.620 174.409 176.600 -0.952 0.000 0.884 207 E CA -0.414 55.525 56.400 -0.769 0.000 0.764 207 E CB 1.427 30.887 29.700 -0.399 0.000 1.169 207 E HN 0.198 nan 8.360 nan 0.000 0.413 208 F N 1.626 121.396 119.950 -0.299 0.000 2.508 208 F HA 0.404 4.931 4.527 -0.000 0.000 0.325 208 F C 0.325 175.869 175.800 -0.428 0.000 1.090 208 F CA -1.022 56.767 58.000 -0.352 0.000 0.945 208 F CB 1.947 40.871 39.000 -0.126 0.000 1.156 208 F HN 0.374 nan 8.300 nan 0.000 0.463 209 S N 0.512 116.076 115.700 -0.227 0.000 2.528 209 S HA 0.593 5.063 4.470 -0.000 0.000 0.277 209 S C -0.118 174.536 174.600 0.089 0.000 1.297 209 S CA -0.429 57.740 58.200 -0.052 0.000 1.052 209 S CB 0.658 63.923 63.200 0.109 0.000 0.917 209 S HN 0.793 nan 8.310 nan 0.000 0.492 210 T N -1.076 113.580 114.554 0.170 0.000 2.888 210 T HA 0.631 4.981 4.350 -0.000 0.000 0.288 210 T C -2.542 172.250 174.700 0.153 0.000 1.063 210 T CA -1.919 60.291 62.100 0.184 0.000 1.010 210 T CB 0.978 70.001 68.868 0.259 0.000 1.214 210 T HN 0.279 nan 8.240 nan 0.000 0.533 211 P HA 0.096 nan 4.420 nan 0.000 0.226 211 P C 0.134 177.253 177.300 -0.302 0.000 1.153 211 P CA 0.793 63.792 63.100 -0.169 0.000 0.777 211 P CB -0.189 31.302 31.700 -0.349 0.000 0.794 212 Y N -3.205 117.171 120.300 0.127 0.000 2.507 212 Y HA 0.212 4.762 4.550 -0.000 0.000 0.254 212 Y C 0.836 176.816 175.900 0.134 0.000 1.171 212 Y CA -0.662 57.504 58.100 0.109 0.000 1.238 212 Y CB -0.733 37.778 38.460 0.085 0.000 1.148 212 Y HN -0.027 nan 8.280 nan 0.000 0.525 213 H N 1.983 121.167 119.070 0.190 0.000 2.767 213 H HA 0.122 4.678 4.556 -0.000 0.000 0.316 213 H C -1.644 173.766 175.328 0.136 0.000 1.059 213 H CA -1.820 54.336 56.048 0.180 0.000 1.461 213 H CB 1.218 31.111 29.762 0.218 0.000 1.475 213 H HN -0.052 nan 8.280 nan 0.000 0.531 214 P HA -0.221 nan 4.420 nan 0.000 0.216 214 P C 0.956 178.265 177.300 0.016 0.000 1.154 214 P CA 1.560 64.600 63.100 -0.100 0.000 0.865 214 P CB 0.280 31.870 31.700 -0.183 0.000 0.789 215 Q N -1.270 118.605 119.800 0.125 0.000 2.187 215 Q HA 0.028 4.368 4.340 -0.000 0.000 0.199 215 Q C 1.138 177.222 176.000 0.141 0.000 0.957 215 Q CA 0.538 56.439 55.803 0.163 0.000 0.857 215 Q CB -0.174 28.683 28.738 0.200 0.000 0.929 215 Q HN 0.122 nan 8.270 nan 0.000 0.453 216 S N -1.071 114.764 115.700 0.224 0.000 2.603 216 S HA 0.395 4.865 4.470 -0.000 0.000 0.268 216 S C 0.433 175.082 174.600 0.081 0.000 1.317 216 S CA 0.304 58.590 58.200 0.142 0.000 1.012 216 S CB 0.662 63.967 63.200 0.174 0.000 0.926 216 S HN 0.582 nan 8.310 nan 0.000 0.539 217 G N 1.678 110.507 108.800 0.047 0.000 2.350 217 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.298 217 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.298 217 G C 0.056 174.967 174.900 0.018 0.000 1.037 217 G CA 0.737 45.851 45.100 0.024 0.000 1.074 217 G HN 1.393 nan 8.290 nan 0.000 0.511 218 S N -2.252 113.454 115.700 0.011 0.000 2.873 218 S HA 0.639 5.109 4.470 -0.000 0.000 0.303 218 S C 1.044 175.636 174.600 -0.013 0.000 1.222 218 S CA 0.302 58.504 58.200 0.003 0.000 0.923 218 S CB 0.805 64.011 63.200 0.010 0.000 1.286 218 S HN 0.240 nan 8.310 nan 0.000 0.571 219 K N 0.141 120.530 120.400 -0.018 0.000 2.025 219 K HA 0.092 4.412 4.320 -0.000 0.000 0.207 219 K C 2.006 178.570 176.600 -0.061 0.000 1.049 219 K CA 1.745 58.013 56.287 -0.030 0.000 0.933 219 K CB -0.716 31.770 32.500 -0.024 0.000 0.714 219 K HN 0.419 nan 8.250 nan 0.000 0.438 220 V N 1.374 121.240 119.914 -0.081 0.000 2.287 220 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 220 V C 2.326 178.299 176.094 -0.201 0.000 1.053 220 V CA 2.277 64.473 62.300 -0.174 0.000 1.027 220 V CB -0.511 31.205 31.823 -0.179 0.000 0.646 220 V HN 0.464 nan 8.190 nan 0.000 0.447 221 E N 0.813 120.947 120.200 -0.110 0.000 2.072 221 E HA -0.214 4.136 4.350 -0.000 0.000 0.190 221 E C 2.331 178.894 176.600 -0.061 0.000 0.982 221 E CA 1.459 57.816 56.400 -0.071 0.000 0.803 221 E CB -0.448 29.251 29.700 -0.002 0.000 0.755 221 E HN 0.422 nan 8.360 nan 0.000 0.453 222 R N 0.201 120.671 120.500 -0.049 0.000 2.105 222 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 222 R C 2.255 178.523 176.300 -0.055 0.000 1.135 222 R CA 1.525 57.601 56.100 -0.040 0.000 0.967 222 R CB -0.128 30.156 30.300 -0.027 0.000 0.861 222 R HN 0.060 nan 8.270 nan 0.000 0.442 223 K N 0.486 120.840 120.400 -0.076 0.000 2.025 223 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 223 K C 1.580 178.117 176.600 -0.107 0.000 1.049 223 K CA 1.318 57.555 56.287 -0.083 0.000 0.933 223 K CB -0.176 32.267 32.500 -0.094 0.000 0.714 223 K HN 0.201 nan 8.250 nan 0.000 0.438 224 N N 0.566 119.178 118.700 -0.146 0.000 2.223 224 N HA -0.083 4.657 4.740 -0.000 0.000 0.185 224 N C 1.792 177.260 175.510 -0.071 0.000 1.016 224 N CA 1.034 54.007 53.050 -0.130 0.000 0.863 224 N CB -0.143 38.246 38.487 -0.164 0.000 0.983 224 N HN 0.102 nan 8.380 nan 0.000 0.429 225 S N 0.876 116.542 115.700 -0.056 0.000 2.377 225 S HA -0.049 4.421 4.470 -0.000 0.000 0.223 225 S C 1.229 175.802 174.600 -0.044 0.000 1.030 225 S CA 0.679 58.858 58.200 -0.034 0.000 0.970 225 S CB -0.091 63.096 63.200 -0.021 0.000 0.830 225 S HN 0.286 nan 8.310 nan 0.000 0.473 226 D N 1.757 122.125 120.400 -0.054 0.000 2.106 226 D HA -0.155 4.485 4.640 -0.000 0.000 0.191 226 D C 1.838 178.087 176.300 -0.086 0.000 0.997 226 D CA 1.061 55.022 54.000 -0.064 0.000 0.834 226 D CB -0.467 40.293 40.800 -0.066 0.000 0.956 226 D HN 0.296 nan 8.370 nan 0.000 0.448 227 M N 0.581 120.121 119.600 -0.100 0.000 2.073 227 M HA -0.243 4.237 4.480 -0.000 0.000 0.258 227 M C 1.779 178.023 176.300 -0.094 0.000 1.070 227 M CA 1.730 56.959 55.300 -0.118 0.000 1.103 227 M CB 0.007 32.537 32.600 -0.116 0.000 1.321 227 M HN -0.134 nan 8.290 nan 0.000 0.405 228 K N -0.574 119.786 120.400 -0.067 0.000 2.148 228 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 228 K C 2.169 178.736 176.600 -0.056 0.000 1.050 228 K CA 1.099 57.356 56.287 -0.050 0.000 0.942 228 K CB -0.216 32.273 32.500 -0.018 0.000 0.724 228 K HN 0.410 nan 8.250 nan 0.000 0.446 229 R N 1.115 121.582 120.500 -0.055 0.000 2.080 229 R HA -0.106 4.234 4.340 -0.000 0.000 0.236 229 R C 2.359 178.618 176.300 -0.068 0.000 1.137 229 R CA 1.246 57.314 56.100 -0.054 0.000 0.943 229 R CB -0.334 29.938 30.300 -0.047 0.000 0.846 229 R HN 0.198 nan 8.270 nan 0.000 0.431 230 L N 0.632 121.807 121.223 -0.080 0.000 1.994 230 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 230 L C 2.276 179.089 176.870 -0.095 0.000 1.071 230 L CA 1.277 56.063 54.840 -0.089 0.000 0.745 230 L CB -0.348 41.644 42.059 -0.111 0.000 0.892 230 L HN 0.269 nan 8.230 nan 0.000 0.431 231 L N -0.124 121.038 121.223 -0.101 0.000 1.990 231 L HA -0.278 4.062 4.340 -0.000 0.000 0.213 231 L C 2.585 179.380 176.870 -0.125 0.000 1.072 231 L CA 2.403 57.178 54.840 -0.108 0.000 0.755 231 L CB -1.111 40.889 42.059 -0.100 0.000 0.889 231 L HN 0.270 nan 8.230 nan 0.000 0.432 232 T N -0.966 113.517 114.554 -0.119 0.000 2.684 232 T HA -0.287 4.063 4.350 -0.000 0.000 0.267 232 T C 1.925 176.545 174.700 -0.132 0.000 1.036 232 T CA 1.807 63.822 62.100 -0.141 0.000 1.148 232 T CB -0.203 68.602 68.868 -0.105 0.000 0.863 232 T HN 0.301 nan 8.240 nan 0.000 0.436 233 K N 0.714 121.056 120.400 -0.096 0.000 2.032 233 K HA -0.055 4.265 4.320 -0.000 0.000 0.209 233 K C 2.254 178.811 176.600 -0.072 0.000 1.048 233 K CA 1.165 57.407 56.287 -0.076 0.000 0.927 233 K CB -0.321 32.143 32.500 -0.060 0.000 0.712 233 K HN 0.297 nan 8.250 nan 0.000 0.441 234 L N 0.867 122.045 121.223 -0.076 0.000 2.046 234 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 234 L C 2.382 179.225 176.870 -0.046 0.000 1.077 234 L CA 1.104 55.911 54.840 -0.055 0.000 0.747 234 L CB -0.442 41.582 42.059 -0.057 0.000 0.896 234 L HN 0.213 nan 8.230 nan 0.000 0.432 235 L N -0.501 120.657 121.223 -0.109 0.000 2.095 235 L HA -0.101 4.239 4.340 -0.000 0.000 0.204 235 L C 2.674 179.450 176.870 -0.156 0.000 1.080 235 L CA 0.834 55.579 54.840 -0.159 0.000 0.759 235 L CB -0.757 41.029 42.059 -0.455 0.000 0.914 235 L HN 0.222 nan 8.230 nan 0.000 0.439 236 V N -2.035 117.778 119.914 -0.168 0.000 2.490 236 V HA -0.065 4.055 4.120 -0.000 0.000 0.250 236 V C 2.289 178.378 176.094 -0.008 0.000 1.061 236 V CA 1.757 63.998 62.300 -0.097 0.000 1.064 236 V CB -1.695 30.068 31.823 -0.101 0.000 0.670 236 V HN 0.383 nan 8.190 nan 0.000 0.461 237 G N 1.537 110.334 108.800 -0.006 0.000 2.498 237 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.219 237 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.219 237 G C 1.030 175.962 174.900 0.053 0.000 1.119 237 G CA 0.440 45.551 45.100 0.017 0.000 0.766 237 G HN 0.679 nan 8.290 nan 0.000 0.552 238 R N 0.081 120.643 120.500 0.103 0.000 2.564 238 R HA 0.255 4.595 4.340 -0.000 0.000 0.282 238 R C -2.609 173.848 176.300 0.261 0.000 1.573 238 R CA -1.782 54.409 56.100 0.150 0.000 1.588 238 R CB 1.318 31.704 30.300 0.143 0.000 1.154 238 R HN -0.005 nan 8.270 nan 0.000 0.606 239 P HA -0.211 nan 4.420 nan 0.000 0.215 239 P C 1.468 178.906 177.300 0.230 0.000 1.157 239 P CA 2.081 65.330 63.100 0.248 0.000 0.874 239 P CB 0.228 32.004 31.700 0.127 0.000 0.790 240 T N -3.918 110.699 114.554 0.105 0.000 3.044 240 T HA 0.115 4.465 4.350 -0.000 0.000 0.255 240 T C 1.433 176.108 174.700 -0.043 0.000 1.073 240 T CA 0.516 62.624 62.100 0.013 0.000 1.125 240 T CB -0.411 68.463 68.868 0.010 0.000 0.908 240 T HN 0.057 nan 8.240 nan 0.000 0.480 241 K N 1.019 121.431 120.400 0.021 0.000 2.356 241 K HA 0.238 4.558 4.320 -0.000 0.000 0.195 241 K C 2.029 178.648 176.600 0.032 0.000 1.037 241 K CA 0.347 56.644 56.287 0.017 0.000 1.014 241 K CB -0.248 32.280 32.500 0.046 0.000 0.815 241 K HN 0.640 nan 8.250 nan 0.000 0.507 242 W N 0.442 121.781 121.300 0.065 0.000 2.350 242 W HA -0.224 4.436 4.660 -0.000 0.000 0.289 242 W C 1.348 177.897 176.519 0.050 0.000 1.215 242 W CA 0.474 57.844 57.345 0.041 0.000 1.236 242 W CB -0.975 28.505 29.460 0.034 0.000 1.130 242 W HN 0.098 nan 8.180 nan 0.000 0.541 243 Y N 2.870 122.826 120.300 -0.574 0.000 2.145 243 Y HA -0.222 4.327 4.550 -0.000 0.000 0.286 243 Y C 2.210 178.003 175.900 -0.179 0.000 1.145 243 Y CA 2.450 60.238 58.100 -0.520 0.000 1.148 243 Y CB -0.805 37.238 38.460 -0.695 0.000 0.981 243 Y HN -0.209 nan 8.280 nan 0.000 0.507 244 D N -0.086 120.245 120.400 -0.115 0.000 2.218 244 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 244 D C 1.597 177.810 176.300 -0.145 0.000 0.976 244 D CA 1.010 54.934 54.000 -0.127 0.000 0.853 244 D CB 0.086 40.881 40.800 -0.007 0.000 0.939 244 D HN 0.322 nan 8.370 nan 0.000 0.481 245 L N 0.413 121.590 121.223 -0.077 0.000 2.585 245 L HA 0.125 4.465 4.340 -0.000 0.000 0.226 245 L C 2.078 178.921 176.870 -0.046 0.000 1.113 245 L CA 0.203 55.020 54.840 -0.039 0.000 0.876 245 L CB -0.574 41.497 42.059 0.021 0.000 1.072 245 L HN 0.041 nan 8.230 nan 0.000 0.468 246 L N 0.703 121.887 121.223 -0.065 0.000 2.043 246 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 246 L C -0.202 176.605 176.870 -0.105 0.000 1.075 246 L CA 1.962 56.772 54.840 -0.050 0.000 0.752 246 L CB -1.184 40.843 42.059 -0.053 0.000 0.891 246 L HN 0.251 nan 8.230 nan 0.000 0.432 247 P HA -0.133 nan 4.420 nan 0.000 0.218 247 P C 1.898 179.143 177.300 -0.092 0.000 1.148 247 P CA 1.042 64.072 63.100 -0.116 0.000 0.822 247 P CB 0.099 31.730 31.700 -0.115 0.000 0.784 248 V N -0.803 119.061 119.914 -0.083 0.000 2.548 248 V HA -0.154 3.966 4.120 -0.000 0.000 0.249 248 V C 2.400 178.443 176.094 -0.085 0.000 1.055 248 V CA 1.437 63.693 62.300 -0.074 0.000 1.065 248 V CB -0.935 30.852 31.823 -0.060 0.000 0.681 248 V HN -0.030 nan 8.190 nan 0.000 0.462 249 V N -0.297 119.568 119.914 -0.083 0.000 2.307 249 V HA -0.331 3.789 4.120 -0.000 0.000 0.245 249 V C 2.380 178.394 176.094 -0.133 0.000 1.045 249 V CA 2.389 64.632 62.300 -0.094 0.000 1.024 249 V CB -0.656 31.124 31.823 -0.071 0.000 0.651 249 V HN 0.585 nan 8.190 nan 0.000 0.449 250 Q N -0.565 119.147 119.800 -0.147 0.000 2.030 250 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 250 Q C 2.397 178.261 176.000 -0.227 0.000 0.986 250 Q CA 1.895 57.571 55.803 -0.212 0.000 0.843 250 Q CB -0.225 28.386 28.738 -0.210 0.000 0.904 250 Q HN 0.538 nan 8.270 nan 0.000 0.420 251 L N 0.329 121.463 121.223 -0.149 0.000 2.013 251 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 251 L C 2.267 179.066 176.870 -0.119 0.000 1.073 251 L CA 2.186 56.962 54.840 -0.106 0.000 0.753 251 L CB -1.161 40.859 42.059 -0.065 0.000 0.890 251 L HN 0.398 nan 8.230 nan 0.000 0.432 252 A N -0.495 122.249 122.820 -0.127 0.000 1.898 252 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 252 A C 2.219 179.728 177.584 -0.125 0.000 1.181 252 A CA 1.803 53.765 52.037 -0.125 0.000 0.620 252 A CB -0.418 18.513 19.000 -0.116 0.000 0.819 252 A HN 0.499 nan 8.150 nan 0.000 0.442 253 M N -0.290 119.213 119.600 -0.162 0.000 2.117 253 M HA -0.139 4.340 4.480 -0.000 0.000 0.262 253 M C 1.367 177.566 176.300 -0.168 0.000 1.065 253 M CA 1.329 56.520 55.300 -0.182 0.000 1.114 253 M CB -0.377 32.084 32.600 -0.230 0.000 1.361 253 M HN 0.344 nan 8.290 nan 0.000 0.408 254 N N 0.153 118.709 118.700 -0.240 0.000 2.494 254 N HA -0.016 4.723 4.740 -0.000 0.000 0.182 254 N C 0.338 175.859 175.510 0.017 0.000 1.076 254 N CA 0.718 53.615 53.050 -0.255 0.000 0.908 254 N CB -0.121 37.972 38.487 -0.655 0.000 0.967 254 N HN 0.382 nan 8.380 nan 0.000 0.449 255 N N -0.183 118.530 118.700 0.021 0.000 2.291 255 N HA 0.091 4.831 4.740 -0.000 0.000 0.244 255 N C -0.631 174.923 175.510 0.073 0.000 1.216 255 N CA 0.120 53.232 53.050 0.102 0.000 0.879 255 N CB 1.154 39.695 38.487 0.090 0.000 1.167 255 N HN -0.066 nan 8.380 nan 0.000 0.515 256 T N 0.409 115.009 114.554 0.077 0.000 2.855 256 T HA 0.208 4.558 4.350 -0.000 0.000 0.281 256 T C -0.563 174.265 174.700 0.214 0.000 1.007 256 T CA -0.362 61.808 62.100 0.117 0.000 1.009 256 T CB 1.561 70.468 68.868 0.065 0.000 0.983 256 T HN 0.087 nan 8.240 nan 0.000 0.455 257 Y N 2.320 122.684 120.300 0.107 0.000 2.346 257 Y HA 0.404 4.954 4.550 -0.000 0.000 0.330 257 Y C 0.435 176.345 175.900 0.018 0.000 1.178 257 Y CA -0.045 58.096 58.100 0.068 0.000 1.331 257 Y CB 0.706 39.184 38.460 0.031 0.000 1.253 257 Y HN 0.528 nan 8.280 nan 0.000 0.529 258 S N 7.757 122.941 115.700 -0.860 0.000 2.594 258 S HA 0.361 4.831 4.470 -0.000 0.000 0.322 258 S C -1.937 171.973 174.600 -1.151 0.000 1.085 258 S CA -1.796 55.762 58.200 -1.071 0.000 1.116 258 S CB 1.016 63.724 63.200 -0.819 0.000 0.979 258 S HN 0.649 nan 8.310 nan 0.000 0.465 259 P HA -0.113 nan 4.420 nan 0.000 0.218 259 P C 1.353 178.476 177.300 -0.296 0.000 1.146 259 P CA 0.732 63.657 63.100 -0.293 0.000 0.813 259 P CB 0.160 31.809 31.700 -0.086 0.000 0.778 260 V N -1.369 118.313 119.914 -0.387 0.000 2.323 260 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 260 V C 2.151 178.122 176.094 -0.204 0.000 1.041 260 V CA 1.741 63.891 62.300 -0.250 0.000 1.025 260 V CB -0.951 30.725 31.823 -0.245 0.000 0.656 260 V HN 0.022 nan 8.190 nan 0.000 0.451 261 L N -1.204 119.860 121.223 -0.265 0.000 2.354 261 L HA 0.176 4.516 4.340 -0.000 0.000 0.212 261 L C 1.380 178.154 176.870 -0.160 0.000 1.091 261 L CA 0.927 55.691 54.840 -0.127 0.000 0.828 261 L CB -0.407 41.617 42.059 -0.059 0.000 0.973 261 L HN 0.265 nan 8.230 nan 0.000 0.461 262 K N -2.956 117.187 120.400 -0.428 0.000 3.509 262 K HA -0.207 4.112 4.320 -0.000 0.000 0.302 262 K C -0.698 175.515 176.600 -0.645 0.000 1.355 262 K CA 0.861 56.846 56.287 -0.503 0.000 0.953 262 K CB -1.691 30.598 32.500 -0.351 0.000 1.321 262 K HN 0.198 nan 8.250 nan 0.000 0.461 263 Y N -0.686 119.501 120.300 -0.188 0.000 2.705 263 Y HA 0.421 4.971 4.550 -0.000 0.000 0.332 263 Y C 0.770 176.632 175.900 -0.062 0.000 1.157 263 Y CA -0.634 57.469 58.100 0.005 0.000 1.091 263 Y CB 1.117 39.605 38.460 0.048 0.000 1.301 263 Y HN 0.018 nan 8.280 nan 0.000 0.488 264 T N -2.026 112.697 114.554 0.282 0.000 2.922 264 T HA 0.306 4.656 4.350 -0.000 0.000 0.285 264 T C -2.333 172.504 174.700 0.227 0.000 1.005 264 T CA -2.077 60.151 62.100 0.213 0.000 1.061 264 T CB 1.635 70.662 68.868 0.264 0.000 1.007 264 T HN 0.250 nan 8.240 nan 0.000 0.502 265 P HA -0.149 nan 4.420 nan 0.000 0.216 265 P C 1.248 178.785 177.300 0.395 0.000 1.153 265 P CA 1.403 64.638 63.100 0.224 0.000 0.858 265 P CB -0.137 31.634 31.700 0.118 0.000 0.789 266 H N -0.269 119.034 119.070 0.388 0.000 2.319 266 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 266 H C 2.078 177.630 175.328 0.372 0.000 1.092 266 H CA 1.823 58.191 56.048 0.533 0.000 1.302 266 H CB -0.263 29.741 29.762 0.404 0.000 1.373 266 H HN 0.114 nan 8.280 nan 0.000 0.497 267 Q N -0.135 119.922 119.800 0.427 0.000 2.096 267 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 267 Q C 2.408 178.477 176.000 0.114 0.000 0.982 267 Q CA 1.686 57.648 55.803 0.265 0.000 0.850 267 Q CB -0.012 28.864 28.738 0.230 0.000 0.901 267 Q HN 0.543 nan 8.270 nan 0.000 0.422 268 L N -0.192 121.090 121.223 0.098 0.000 2.240 268 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 268 L C 2.176 179.034 176.870 -0.021 0.000 1.106 268 L CA 0.196 55.039 54.840 0.006 0.000 0.793 268 L CB -0.200 41.882 42.059 0.037 0.000 0.927 268 L HN 0.236 nan 8.230 nan 0.000 0.446 269 L N -0.968 120.229 121.223 -0.044 0.000 2.145 269 L HA 0.027 4.367 4.340 -0.000 0.000 0.201 269 L C 1.915 178.561 176.870 -0.373 0.000 1.075 269 L CA 1.742 56.421 54.840 -0.269 0.000 0.773 269 L CB -0.342 41.361 42.059 -0.594 0.000 0.936 269 L HN -0.015 nan 8.230 nan 0.000 0.451 270 F N 0.427 120.258 119.950 -0.199 0.000 2.754 270 F HA 0.500 5.027 4.527 -0.000 0.000 0.297 270 F C 1.127 176.900 175.800 -0.045 0.000 1.122 270 F CA 0.520 58.433 58.000 -0.146 0.000 1.400 270 F CB -0.045 38.812 39.000 -0.238 0.000 1.117 270 F HN 0.191 nan 8.300 nan 0.000 0.587 271 G N 0.353 109.209 108.800 0.093 0.000 3.055 271 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.685 271 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.685 271 G C 0.364 175.298 174.900 0.057 0.000 1.212 271 G CA -0.701 44.429 45.100 0.049 0.000 0.822 271 G HN 0.117 nan 8.290 nan 0.000 0.610 272 I N 0.427 120.983 120.570 -0.022 0.000 2.286 272 I HA -0.103 4.067 4.170 -0.000 0.000 0.248 272 I C 2.141 178.286 176.117 0.046 0.000 1.115 272 I CA 1.814 63.099 61.300 -0.026 0.000 1.392 272 I CB 0.044 37.943 38.000 -0.169 0.000 1.065 272 I HN 0.575 nan 8.210 nan 0.000 0.418 273 D N 0.035 120.455 120.400 0.034 0.000 2.339 273 D HA 0.044 4.684 4.640 -0.000 0.000 0.217 273 D C 0.743 177.066 176.300 0.038 0.000 1.050 273 D CA 0.162 54.185 54.000 0.039 0.000 0.856 273 D CB 0.254 41.071 40.800 0.029 0.000 0.922 273 D HN 0.054 nan 8.370 nan 0.000 0.518 274 S N -0.147 115.587 115.700 0.057 0.000 2.589 274 S HA 0.114 4.584 4.470 -0.000 0.000 0.265 274 S C 0.156 174.767 174.600 0.019 0.000 1.342 274 S CA -0.483 57.753 58.200 0.059 0.000 1.005 274 S CB 0.398 63.668 63.200 0.118 0.000 0.909 274 S HN 0.241 nan 8.310 nan 0.000 0.555 275 N N 1.663 120.355 118.700 -0.014 0.000 2.447 275 N HA 0.090 4.830 4.740 -0.000 0.000 0.263 275 N C -0.011 175.392 175.510 -0.178 0.000 1.226 275 N CA 0.077 53.075 53.050 -0.085 0.000 0.906 275 N CB 0.403 38.843 38.487 -0.079 0.000 1.060 275 N HN 0.569 nan 8.380 nan 0.000 0.468 276 T N 0.738 115.100 114.554 -0.320 0.000 2.737 276 T HA 0.187 4.537 4.350 -0.000 0.000 0.296 276 T C -1.407 172.917 174.700 -0.627 0.000 0.922 276 T CA -1.625 60.072 62.100 -0.671 0.000 1.079 276 T CB 1.212 69.379 68.868 -1.169 0.000 0.892 276 T HN 0.336 nan 8.240 nan 0.000 0.514 277 P HA -0.059 nan 4.420 nan 0.000 0.216 277 P C 0.827 178.014 177.300 -0.187 0.000 1.150 277 P CA 0.680 63.626 63.100 -0.257 0.000 0.837 277 P CB -0.238 31.360 31.700 -0.170 0.000 0.786 278 F N -0.914 118.980 119.950 -0.094 0.000 2.485 278 F HA 0.504 5.031 4.527 -0.000 0.000 0.327 278 F C 1.406 177.178 175.800 -0.048 0.000 1.203 278 F CA -0.592 57.368 58.000 -0.067 0.000 1.295 278 F CB -0.443 38.514 39.000 -0.072 0.000 1.191 278 F HN -0.094 nan 8.300 nan 0.000 0.588 279 A N 0.893 123.873 122.820 0.266 0.000 1.938 279 A HA 0.098 4.418 4.320 -0.000 0.000 0.207 279 A C 0.785 178.522 177.584 0.255 0.000 1.292 279 A CA 0.291 52.425 52.037 0.161 0.000 0.700 279 A CB -0.574 18.474 19.000 0.080 0.000 0.947 279 A HN 0.755 nan 8.150 nan 0.000 0.476 280 N N 0.673 119.506 118.700 0.221 0.000 2.401 280 N HA 0.168 4.908 4.740 -0.000 0.000 0.255 280 N C 0.416 175.971 175.510 0.075 0.000 1.110 280 N CA 0.012 53.134 53.050 0.120 0.000 0.949 280 N CB 1.346 39.851 38.487 0.030 0.000 1.110 280 N HN 0.252 nan 8.380 nan 0.000 0.490 281 Q N 2.243 122.119 119.800 0.127 0.000 2.061 281 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 281 Q C 0.579 176.480 176.000 -0.165 0.000 0.984 281 Q CA 1.847 57.678 55.803 0.047 0.000 0.846 281 Q CB 0.076 28.896 28.738 0.137 0.000 0.902 281 Q HN 0.627 nan 8.270 nan 0.000 0.421 282 D N -1.547 118.799 120.400 -0.091 0.000 2.312 282 D HA -0.064 4.576 4.640 -0.000 0.000 0.211 282 D C 1.356 177.578 176.300 -0.130 0.000 0.964 282 D CA 1.546 55.489 54.000 -0.095 0.000 0.877 282 D CB 0.062 40.831 40.800 -0.050 0.000 0.924 282 D HN 0.461 nan 8.370 nan 0.000 0.515 283 T N -3.049 111.409 114.554 -0.161 0.000 3.016 283 T HA 0.149 4.499 4.350 -0.000 0.000 0.271 283 T C 1.017 175.587 174.700 -0.217 0.000 0.968 283 T CA -0.269 61.742 62.100 -0.149 0.000 0.891 283 T CB -0.120 68.697 68.868 -0.085 0.000 1.149 283 T HN 0.107 nan 8.240 nan 0.000 0.524 284 L N 1.857 122.845 121.223 -0.390 0.000 3.737 284 L HA -0.248 4.092 4.340 -0.000 0.000 0.418 284 L C -0.067 176.713 176.870 -0.150 0.000 1.216 284 L CA 0.694 55.219 54.840 -0.526 0.000 0.915 284 L CB -2.470 39.255 42.059 -0.557 0.000 1.834 284 L HN 0.341 nan 8.230 nan 0.000 0.943 285 D N -2.755 117.610 120.400 -0.059 0.000 2.978 285 D HA -0.166 4.474 4.640 -0.000 0.000 0.205 285 D C 0.216 176.504 176.300 -0.019 0.000 1.093 285 D CA 1.079 55.081 54.000 0.003 0.000 1.006 285 D CB -0.474 40.362 40.800 0.060 0.000 1.116 285 D HN 0.196 nan 8.370 nan 0.000 0.419 286 L N 0.950 122.144 121.223 -0.050 0.000 2.410 286 L HA 0.257 4.597 4.340 -0.000 0.000 0.273 286 L C 2.206 179.057 176.870 -0.033 0.000 1.152 286 L CA 1.277 56.091 54.840 -0.044 0.000 0.855 286 L CB 0.721 42.742 42.059 -0.062 0.000 1.129 286 L HN 0.244 nan 8.230 nan 0.000 0.463 287 T N 0.296 114.836 114.554 -0.023 0.000 3.038 287 T HA 0.192 4.542 4.350 -0.000 0.000 0.244 287 T C 0.922 175.612 174.700 -0.016 0.000 1.016 287 T CA -0.277 61.813 62.100 -0.017 0.000 1.098 287 T CB 0.153 69.015 68.868 -0.010 0.000 0.954 287 T HN 0.376 nan 8.240 nan 0.000 0.469 288 R N 2.217 122.707 120.500 -0.017 0.000 2.340 288 R HA 0.342 4.682 4.340 -0.000 0.000 0.300 288 R C 1.085 177.375 176.300 -0.017 0.000 1.069 288 R CA -0.255 55.836 56.100 -0.014 0.000 0.984 288 R CB 0.860 31.153 30.300 -0.012 0.000 1.003 288 R HN 0.396 nan 8.270 nan 0.000 0.459 289 E N 1.765 121.957 120.200 -0.014 0.000 2.153 289 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 289 E C 1.306 177.897 176.600 -0.015 0.000 0.988 289 E CA 1.126 57.516 56.400 -0.016 0.000 0.811 289 E CB -0.228 29.465 29.700 -0.012 0.000 0.746 289 E HN 0.721 nan 8.360 nan 0.000 0.466 290 E N 1.072 121.266 120.200 -0.011 0.000 2.114 290 E HA -0.314 4.036 4.350 -0.000 0.000 0.199 290 E C 1.723 178.315 176.600 -0.014 0.000 1.008 290 E CA 1.772 58.167 56.400 -0.008 0.000 0.810 290 E CB -0.008 29.690 29.700 -0.004 0.000 0.739 290 E HN 0.513 nan 8.360 nan 0.000 0.456 291 E N -0.016 120.171 120.200 -0.020 0.000 2.076 291 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 291 E C 2.307 178.883 176.600 -0.039 0.000 0.979 291 E CA 0.813 57.194 56.400 -0.030 0.000 0.807 291 E CB -0.028 29.652 29.700 -0.034 0.000 0.761 291 E HN 0.289 nan 8.360 nan 0.000 0.454 292 L N 0.879 122.080 121.223 -0.037 0.000 2.141 292 L HA -0.146 4.193 4.340 -0.000 0.000 0.209 292 L C 2.631 179.479 176.870 -0.037 0.000 1.094 292 L CA 0.731 55.545 54.840 -0.043 0.000 0.763 292 L CB -0.392 41.645 42.059 -0.038 0.000 0.908 292 L HN 0.109 nan 8.230 nan 0.000 0.437 293 S N 0.416 116.099 115.700 -0.029 0.000 2.353 293 S HA -0.200 4.270 4.470 -0.000 0.000 0.222 293 S C 2.063 176.646 174.600 -0.029 0.000 1.035 293 S CA 1.322 59.507 58.200 -0.025 0.000 1.025 293 S CB -0.261 62.928 63.200 -0.017 0.000 0.902 293 S HN 0.324 nan 8.310 nan 0.000 0.440 294 L N 0.626 121.830 121.223 -0.031 0.000 2.013 294 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 294 L C 2.601 179.441 176.870 -0.051 0.000 1.073 294 L CA 1.649 56.466 54.840 -0.038 0.000 0.753 294 L CB -0.545 41.491 42.059 -0.037 0.000 0.890 294 L HN 0.417 nan 8.230 nan 0.000 0.432 295 L N -0.805 120.384 121.223 -0.057 0.000 2.046 295 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 295 L C 2.576 179.411 176.870 -0.058 0.000 1.077 295 L CA 1.745 56.543 54.840 -0.070 0.000 0.747 295 L CB -0.690 41.319 42.059 -0.084 0.000 0.896 295 L HN 0.246 nan 8.230 nan 0.000 0.432 296 Q N 0.069 119.842 119.800 -0.045 0.000 2.050 296 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 296 Q C 2.165 178.149 176.000 -0.028 0.000 0.980 296 Q CA 2.085 57.868 55.803 -0.033 0.000 0.840 296 Q CB -0.171 28.551 28.738 -0.027 0.000 0.898 296 Q HN 0.695 nan 8.270 nan 0.000 0.424 297 E N -0.014 120.166 120.200 -0.033 0.000 2.085 297 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 297 E C 2.131 178.704 176.600 -0.045 0.000 0.994 297 E CA 0.932 57.312 56.400 -0.034 0.000 0.801 297 E CB -0.136 29.542 29.700 -0.037 0.000 0.743 297 E HN 0.334 nan 8.360 nan 0.000 0.453 298 I N 0.878 121.412 120.570 -0.061 0.000 2.163 298 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 298 I C 2.468 178.537 176.117 -0.080 0.000 1.081 298 I CA 0.904 62.150 61.300 -0.089 0.000 1.353 298 I CB -0.185 37.753 38.000 -0.103 0.000 1.054 298 I HN 0.003 nan 8.210 nan 0.000 0.407 299 R N 0.229 120.703 120.500 -0.043 0.000 2.127 299 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 299 R C 2.181 178.515 176.300 0.057 0.000 1.134 299 R CA 1.692 57.794 56.100 0.004 0.000 0.975 299 R CB -1.153 29.154 30.300 0.012 0.000 0.865 299 R HN 0.399 nan 8.270 nan 0.000 0.447 300 T N 0.605 115.185 114.554 0.043 0.000 2.732 300 T HA -0.029 4.321 4.350 -0.000 0.000 0.261 300 T C 1.958 176.737 174.700 0.131 0.000 1.040 300 T CA 1.531 63.689 62.100 0.097 0.000 1.145 300 T CB -0.027 68.863 68.868 0.037 0.000 0.866 300 T HN 0.225 nan 8.240 nan 0.000 0.427 301 S N 0.866 116.575 115.700 0.015 0.000 2.478 301 S HA 0.277 4.747 4.470 -0.000 0.000 0.222 301 S C 1.908 176.432 174.600 -0.127 0.000 1.008 301 S CA -0.055 58.132 58.200 -0.022 0.000 0.928 301 S CB -0.197 62.973 63.200 -0.049 0.000 0.781 301 S HN 0.266 nan 8.310 nan 0.000 0.518 302 L N -0.007 121.073 121.223 -0.237 0.000 2.012 302 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 302 L C 1.022 177.469 176.870 -0.706 0.000 1.073 302 L CA 1.721 56.254 54.840 -0.512 0.000 0.748 302 L CB -0.144 41.519 42.059 -0.661 0.000 0.891 302 L HN 0.402 nan 8.230 nan 0.000 0.431 303 Y N -2.672 117.423 120.300 -0.341 0.000 2.612 303 Y HA 0.200 4.750 4.550 -0.000 0.000 0.250 303 Y C 0.057 175.651 175.900 -0.510 0.000 1.175 303 Y CA -0.683 57.175 58.100 -0.402 0.000 1.205 303 Y CB 0.249 38.484 38.460 -0.376 0.000 1.201 303 Y HN 0.150 nan 8.280 nan 0.000 0.532 304 H N 0.561 119.669 119.070 0.064 0.000 2.418 304 H HA 0.380 4.936 4.556 -0.000 0.000 0.238 304 H C -2.507 172.821 175.328 0.001 0.000 1.403 304 H CA -1.919 54.152 56.048 0.037 0.000 1.419 304 H CB 0.229 30.010 29.762 0.031 0.000 1.463 304 H HN 0.207 nan 8.280 nan 0.000 0.515 305 P HA 0.000 nan 4.420 nan 0.000 0.216 305 P CA 0.000 63.108 63.100 0.013 0.000 0.800 305 P CB 0.000 31.690 31.700 -0.017 0.000 0.726