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 2geq_1_B DATA FIRST_RESID 97 DATA SEQUENCE QKTYQGNYGF HLGFLQSXXX XXVMCTYSPP LNKLFCQLAK TCPVQLWVSA DATA SEQUENCE TPPAGSRVRA MAIYKKSQHM TEVVRRCPHH ERCSDGDGLA PPQHLIRVEG DATA SEQUENCE NLYPEYLEDR QTFRHSVVVP YEPPEAGSEY TTIHYKYMCN SSCMGGMNRR DATA SEQUENCE PILTIITLED SSGNLLGRDS FEVRVCACPG RDRRTEEENF RKKE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 97 Q C 0.000 176.040 176.000 0.066 0.000 1.003 97 Q CA 0.000 55.836 55.803 0.054 0.000 1.022 97 Q CB 0.000 28.758 28.738 0.032 0.000 1.108 98 K N -0.536 119.926 120.400 0.103 0.000 2.557 98 K HA 0.443 4.764 4.320 0.001 0.000 0.261 98 K C -1.041 175.675 176.600 0.193 0.000 0.932 98 K CA -0.721 55.635 56.287 0.116 0.000 0.829 98 K CB 1.973 34.523 32.500 0.083 0.000 1.358 98 K HN -0.120 nan 8.250 nan 0.000 0.430 99 T N 1.891 116.549 114.554 0.174 0.000 2.937 99 T HA 0.158 4.509 4.350 0.001 0.000 0.316 99 T C -0.981 173.897 174.700 0.297 0.000 1.079 99 T CA 0.693 62.915 62.100 0.203 0.000 1.131 99 T CB -0.095 68.865 68.868 0.152 0.000 1.000 99 T HN 0.551 nan 8.240 nan 0.000 0.549 100 Y N 0.257 120.633 120.300 0.127 0.000 2.318 100 Y HA 0.257 4.807 4.550 0.001 0.000 0.317 100 Y C 0.407 176.412 175.900 0.176 0.000 1.290 100 Y CA -0.955 57.217 58.100 0.119 0.000 1.177 100 Y CB 0.427 38.942 38.460 0.092 0.000 1.307 100 Y HN 0.558 nan 8.280 nan 0.000 0.428 101 Q N 4.037 123.891 119.800 0.089 0.000 2.079 101 Q HA 0.269 4.610 4.340 0.001 0.000 0.200 101 Q C 1.191 177.179 176.000 -0.020 0.000 0.974 101 Q CA 1.489 57.328 55.803 0.059 0.000 0.840 101 Q CB -0.096 28.718 28.738 0.127 0.000 0.898 101 Q HN 1.268 nan 8.270 nan 0.000 0.430 102 G N 1.571 110.429 108.800 0.098 0.000 2.642 102 G HA2 -0.304 3.656 3.960 0.001 0.000 0.231 102 G HA3 -0.304 3.656 3.960 0.001 0.000 0.231 102 G C 0.046 175.010 174.900 0.107 0.000 1.338 102 G CA -0.004 45.215 45.100 0.198 0.000 0.883 102 G HN 0.313 nan 8.290 nan 0.000 0.570 103 N N -0.194 118.512 118.700 0.010 0.000 2.571 103 N HA 0.055 4.795 4.740 0.001 0.000 0.189 103 N C 0.970 176.086 175.510 -0.656 0.000 1.154 103 N CA 1.182 54.042 53.050 -0.318 0.000 0.907 103 N CB -0.166 38.047 38.487 -0.458 0.000 0.977 103 N HN 0.555 nan 8.380 nan 0.000 0.449 104 Y N -1.691 118.634 120.300 0.042 0.000 2.626 104 Y HA 0.328 4.878 4.550 0.001 0.000 0.248 104 Y C 1.366 177.336 175.900 0.116 0.000 1.147 104 Y CA -0.163 57.966 58.100 0.049 0.000 1.219 104 Y CB 0.376 38.828 38.460 -0.014 0.000 1.279 104 Y HN -0.052 nan 8.280 nan 0.000 0.541 105 G N 1.361 110.287 108.800 0.210 0.000 2.323 105 G HA2 -0.365 3.595 3.960 0.001 0.000 0.292 105 G HA3 -0.365 3.595 3.960 0.001 0.000 0.292 105 G C -0.195 174.911 174.900 0.344 0.000 1.040 105 G CA -0.068 45.174 45.100 0.236 0.000 0.942 105 G HN 0.349 nan 8.290 nan 0.000 0.506 106 F N 3.968 124.003 119.950 0.142 0.000 2.494 106 F HA 0.517 5.044 4.527 0.001 0.000 0.369 106 F C 0.944 176.839 175.800 0.158 0.000 1.098 106 F CA -0.465 57.596 58.000 0.100 0.000 1.154 106 F CB 0.235 39.224 39.000 -0.018 0.000 1.103 106 F HN 0.516 nan 8.300 nan 0.000 0.549 107 H N 5.413 124.173 119.070 -0.517 0.000 2.990 107 H HA 0.563 5.119 4.556 0.001 0.000 0.343 107 H C -1.686 173.373 175.328 -0.448 0.000 1.270 107 H CA -1.297 54.482 56.048 -0.448 0.000 1.118 107 H CB 1.059 30.696 29.762 -0.208 0.000 1.861 107 H HN 0.555 nan 8.280 nan 0.000 0.544 108 L N 0.444 121.509 121.223 -0.263 0.000 2.334 108 L HA 0.705 5.046 4.340 0.001 0.000 0.272 108 L C 0.669 177.383 176.870 -0.259 0.000 1.020 108 L CA -0.701 53.959 54.840 -0.299 0.000 0.812 108 L CB 1.973 43.875 42.059 -0.262 0.000 1.264 108 L HN 0.904 nan 8.230 nan 0.000 0.439 109 G N 0.410 108.967 108.800 -0.405 0.000 2.642 109 G HA2 0.761 4.721 3.960 0.001 0.000 0.293 109 G HA3 0.761 4.721 3.960 0.001 0.000 0.293 109 G C -1.839 172.643 174.900 -0.697 0.000 1.341 109 G CA -0.324 44.597 45.100 -0.298 0.000 0.916 109 G HN 0.237 nan 8.290 nan 0.000 0.474 110 F N 1.146 120.883 119.950 -0.354 0.000 2.557 110 F HA 0.367 4.894 4.527 0.001 0.000 0.316 110 F C 0.217 175.907 175.800 -0.183 0.000 1.141 110 F CA -1.277 56.505 58.000 -0.362 0.000 0.922 110 F CB 2.058 40.691 39.000 -0.610 0.000 1.194 110 F HN 0.387 nan 8.300 nan 0.000 0.443 111 L N 1.602 122.810 121.223 -0.025 0.000 2.578 111 L HA 0.125 4.465 4.340 0.001 0.000 0.279 111 L C -0.165 176.754 176.870 0.083 0.000 1.227 111 L CA 0.342 55.185 54.840 0.005 0.000 0.900 111 L CB -0.039 42.020 42.059 -0.001 0.000 1.144 111 L HN 0.677 nan 8.230 nan 0.000 0.496 112 Q N 2.805 122.654 119.800 0.083 0.000 2.322 112 Q HA 0.260 4.600 4.340 0.001 0.000 0.256 112 Q C 0.217 176.263 176.000 0.076 0.000 0.960 112 Q CA -0.294 55.569 55.803 0.100 0.000 0.934 112 Q CB 1.249 30.044 28.738 0.095 0.000 1.200 112 Q HN 0.998 nan 8.270 nan 0.000 0.435 120 M N -1.078 118.558 119.600 0.059 0.000 2.854 120 M HA -0.279 4.202 4.480 0.001 0.000 0.164 120 M C 0.303 176.662 176.300 0.098 0.000 0.673 120 M CA 2.202 57.547 55.300 0.075 0.000 0.627 120 M CB -0.833 31.808 32.600 0.069 0.000 2.282 120 M HN 0.564 nan 8.290 nan 0.000 0.267 121 C N 1.013 120.374 119.300 0.102 0.000 2.551 121 C HA 0.796 5.257 4.460 0.001 0.000 0.332 121 C C -0.416 174.646 174.990 0.120 0.000 1.139 121 C CA 0.612 59.706 59.018 0.126 0.000 1.328 121 C CB 1.585 29.407 27.740 0.137 0.000 1.903 121 C HN 0.523 nan 8.230 nan 0.000 0.459 122 T N 4.524 119.166 114.554 0.146 0.000 3.193 122 T HA 0.502 4.853 4.350 0.001 0.000 0.332 122 T C -1.830 172.983 174.700 0.188 0.000 1.208 122 T CA -0.211 61.969 62.100 0.135 0.000 1.080 122 T CB 1.078 69.989 68.868 0.072 0.000 1.180 122 T HN 0.761 nan 8.240 nan 0.000 0.469 123 Y N 3.232 123.508 120.300 -0.039 0.000 2.420 123 Y HA 0.714 5.265 4.550 0.001 0.000 0.334 123 Y C -0.164 175.675 175.900 -0.101 0.000 1.094 123 Y CA -0.726 57.264 58.100 -0.183 0.000 1.126 123 Y CB 1.982 40.143 38.460 -0.499 0.000 1.217 123 Y HN 0.566 nan 8.280 nan 0.000 0.462 124 S N 7.281 122.493 115.700 -0.814 0.000 2.667 124 S HA 0.397 4.868 4.470 0.001 0.000 0.304 124 S C -2.261 171.713 174.600 -1.042 0.000 1.135 124 S CA -1.735 56.075 58.200 -0.650 0.000 1.125 124 S CB 1.001 64.052 63.200 -0.248 0.000 0.996 124 S HN 0.624 nan 8.310 nan 0.000 0.474 125 P HA -0.033 nan 4.420 nan 0.000 0.215 125 P C -1.624 175.484 177.300 -0.319 0.000 1.157 125 P CA 1.189 64.018 63.100 -0.452 0.000 0.868 125 P CB -0.625 31.001 31.700 -0.123 0.000 0.788 126 P HA -0.108 nan 4.420 nan 0.000 0.218 126 P C 1.206 178.217 177.300 -0.482 0.000 1.148 126 P CA 1.082 63.974 63.100 -0.348 0.000 0.822 126 P CB -0.259 31.190 31.700 -0.419 0.000 0.784 127 L N -1.738 119.181 121.223 -0.508 0.000 2.477 127 L HA 0.184 4.524 4.340 0.001 0.000 0.220 127 L C 0.685 177.417 176.870 -0.230 0.000 1.106 127 L CA 0.626 55.233 54.840 -0.389 0.000 0.851 127 L CB -1.262 40.616 42.059 -0.302 0.000 0.994 127 L HN 0.082 nan 8.230 nan 0.000 0.462 128 N N 0.671 119.187 118.700 -0.308 0.000 2.725 128 N HA -0.259 4.482 4.740 0.001 0.000 0.251 128 N C 0.048 175.525 175.510 -0.055 0.000 1.031 128 N CA 0.410 53.388 53.050 -0.120 0.000 0.720 128 N CB -0.456 38.082 38.487 0.085 0.000 0.930 128 N HN 0.319 nan 8.380 nan 0.000 0.543 129 K N 1.191 121.399 120.400 -0.319 0.000 2.427 129 K HA 0.438 4.759 4.320 0.001 0.000 0.252 129 K C -0.909 175.496 176.600 -0.324 0.000 0.931 129 K CA -0.763 55.370 56.287 -0.258 0.000 0.793 129 K CB 1.344 33.626 32.500 -0.364 0.000 1.211 129 K HN 0.187 nan 8.250 nan 0.000 0.426 130 L N 5.375 126.460 121.223 -0.229 0.000 2.275 130 L HA 0.478 4.819 4.340 0.001 0.000 0.288 130 L C -1.486 175.152 176.870 -0.387 0.000 1.046 130 L CA -0.620 54.119 54.840 -0.168 0.000 0.805 130 L CB 0.377 42.408 42.059 -0.047 0.000 1.193 130 L HN 0.661 nan 8.230 nan 0.000 0.426 131 F N 4.487 124.411 119.950 -0.043 0.000 2.403 131 F HA 0.420 4.948 4.527 0.001 0.000 0.355 131 F C 0.388 176.183 175.800 -0.009 0.000 1.119 131 F CA -0.575 57.402 58.000 -0.039 0.000 1.007 131 F CB 1.204 40.176 39.000 -0.048 0.000 1.194 131 F HN 0.500 nan 8.300 nan 0.000 0.443 132 C N 0.807 120.171 119.300 0.107 0.000 3.236 132 C HA 0.739 5.199 4.460 0.001 0.000 0.312 132 C C -0.711 174.336 174.990 0.095 0.000 1.374 132 C CA -1.054 58.029 59.018 0.108 0.000 1.455 132 C CB 1.474 29.282 27.740 0.114 0.000 1.834 132 C HN 0.789 nan 8.230 nan 0.000 0.460 133 Q N 0.424 120.288 119.800 0.105 0.000 2.205 133 Q HA 0.510 4.851 4.340 0.001 0.000 0.249 133 Q C -0.564 175.496 176.000 0.101 0.000 0.948 133 Q CA -0.630 55.228 55.803 0.093 0.000 0.895 133 Q CB 1.708 30.496 28.738 0.083 0.000 1.249 133 Q HN 0.743 nan 8.270 nan 0.000 0.458 134 L N 1.391 122.662 121.223 0.079 0.000 2.513 134 L HA 0.066 4.406 4.340 0.001 0.000 0.272 134 L C 0.357 177.261 176.870 0.058 0.000 1.187 134 L CA 0.884 55.760 54.840 0.061 0.000 0.895 134 L CB 0.115 42.181 42.059 0.012 0.000 1.147 134 L HN 1.008 nan 8.230 nan 0.000 0.483 135 A N 2.767 125.629 122.820 0.071 0.000 2.979 135 A HA -0.181 4.140 4.320 0.001 0.000 0.260 135 A C 0.268 177.900 177.584 0.080 0.000 1.282 135 A CA 1.064 53.136 52.037 0.059 0.000 0.971 135 A CB -1.754 17.256 19.000 0.018 0.000 1.124 135 A HN 0.590 nan 8.150 nan 0.000 0.826 136 K N 1.121 121.589 120.400 0.113 0.000 2.156 136 K HA 0.503 4.824 4.320 0.001 0.000 0.271 136 K C 0.126 176.818 176.600 0.155 0.000 0.995 136 K CA -0.140 56.216 56.287 0.115 0.000 0.890 136 K CB 0.803 33.369 32.500 0.111 0.000 1.073 136 K HN 0.315 nan 8.250 nan 0.000 0.454 137 T N 2.200 116.835 114.554 0.135 0.000 2.853 137 T HA 0.099 4.450 4.350 0.001 0.000 0.298 137 T C -0.030 174.800 174.700 0.216 0.000 0.978 137 T CA 0.010 62.215 62.100 0.175 0.000 1.152 137 T CB -0.175 68.776 68.868 0.139 0.000 0.914 137 T HN 0.449 nan 8.240 nan 0.000 0.539 138 C N 7.800 127.249 119.300 0.248 0.000 2.301 138 C HA 0.470 4.931 4.460 0.001 0.000 0.323 138 C C -2.105 172.951 174.990 0.110 0.000 1.265 138 C CA -1.758 57.395 59.018 0.226 0.000 1.503 138 C CB 0.706 28.644 27.740 0.331 0.000 2.195 138 C HN 0.631 nan 8.230 nan 0.000 0.477 139 P HA 0.337 nan 4.420 nan 0.000 0.293 139 P C -0.586 176.550 177.300 -0.273 0.000 1.300 139 P CA 0.153 63.048 63.100 -0.341 0.000 0.792 139 P CB 1.406 32.879 31.700 -0.378 0.000 0.925 140 V N 1.599 121.307 119.914 -0.343 0.000 2.581 140 V HA 0.530 4.650 4.120 0.001 0.000 0.303 140 V C -0.365 175.446 176.094 -0.471 0.000 1.041 140 V CA -0.913 61.060 62.300 -0.545 0.000 0.907 140 V CB 1.687 33.272 31.823 -0.397 0.000 0.994 140 V HN 0.391 nan 8.190 nan 0.000 0.442 141 Q N 4.088 123.553 119.800 -0.560 0.000 2.241 141 Q HA 0.672 5.012 4.340 0.001 0.000 0.254 141 Q C -1.075 174.782 176.000 -0.239 0.000 0.917 141 Q CA -0.551 55.009 55.803 -0.404 0.000 0.919 141 Q CB 2.438 30.807 28.738 -0.616 0.000 1.237 141 Q HN 0.765 nan 8.270 nan 0.000 0.434 142 L N 2.556 123.691 121.223 -0.146 0.000 2.265 142 L HA 0.446 4.787 4.340 0.001 0.000 0.289 142 L C -1.010 175.824 176.870 -0.059 0.000 1.033 142 L CA -0.578 54.257 54.840 -0.009 0.000 0.814 142 L CB 0.374 42.577 42.059 0.241 0.000 1.203 142 L HN 0.532 nan 8.230 nan 0.000 0.423 143 W N 3.716 124.845 121.300 -0.286 0.000 2.570 143 W HA 0.668 5.329 4.660 0.001 0.000 0.337 143 W C -0.348 176.110 176.519 -0.102 0.000 1.067 143 W CA -0.590 56.596 57.345 -0.265 0.000 1.229 143 W CB 1.898 30.917 29.460 -0.735 0.000 1.355 143 W HN 0.190 nan 8.180 nan 0.000 0.555 144 V N -0.479 119.606 119.914 0.285 0.000 3.087 144 V HA 0.521 4.642 4.120 0.001 0.000 0.306 144 V C 0.378 176.639 176.094 0.278 0.000 1.187 144 V CA -0.595 61.877 62.300 0.287 0.000 0.999 144 V CB 1.376 33.337 31.823 0.230 0.000 1.049 144 V HN 0.656 nan 8.190 nan 0.000 0.431 145 S N 1.334 117.186 115.700 0.254 0.000 2.425 145 S HA 0.584 5.055 4.470 0.001 0.000 0.225 145 S C 0.752 175.447 174.600 0.159 0.000 1.024 145 S CA 0.561 58.879 58.200 0.197 0.000 0.951 145 S CB 0.132 63.421 63.200 0.148 0.000 0.796 145 S HN 2.321 nan 8.310 nan 0.000 0.498 146 A N 0.955 123.885 122.820 0.183 0.000 2.517 146 A HA 0.623 4.944 4.320 0.001 0.000 0.297 146 A C -0.233 177.497 177.584 0.243 0.000 1.050 146 A CA -0.726 51.415 52.037 0.172 0.000 0.694 146 A CB 0.767 19.839 19.000 0.120 0.000 1.277 146 A HN 0.160 nan 8.150 nan 0.000 0.400 147 T N 4.829 119.484 114.554 0.167 0.000 2.923 147 T HA 0.301 4.652 4.350 0.001 0.000 0.304 147 T C -1.894 172.853 174.700 0.078 0.000 1.044 147 T CA 0.463 62.636 62.100 0.121 0.000 1.141 147 T CB -0.146 68.787 68.868 0.107 0.000 1.023 147 T HN 0.601 nan 8.240 nan 0.000 0.533 148 P HA 0.375 nan 4.420 nan 0.000 0.281 148 P C -2.471 174.669 177.300 -0.266 0.000 1.264 148 P CA -1.851 60.885 63.100 -0.607 0.000 0.824 148 P CB -0.001 31.054 31.700 -1.074 0.000 1.092 149 P HA 0.042 nan 4.420 nan 0.000 0.271 149 P C -0.266 176.991 177.300 -0.071 0.000 1.238 149 P CA 0.017 63.064 63.100 -0.087 0.000 0.794 149 P CB 0.138 31.801 31.700 -0.062 0.000 0.959 150 A N -0.315 122.489 122.820 -0.026 0.000 2.351 150 A HA 0.519 4.840 4.320 0.001 0.000 0.257 150 A C 1.325 178.895 177.584 -0.024 0.000 1.087 150 A CA 0.346 52.378 52.037 -0.009 0.000 0.798 150 A CB -0.673 18.324 19.000 -0.004 0.000 1.033 150 A HN 0.891 nan 8.150 nan 0.000 0.488 151 G N 0.304 109.095 108.800 -0.015 0.000 2.195 151 G HA2 -0.209 3.751 3.960 0.001 0.000 0.246 151 G HA3 -0.209 3.751 3.960 0.001 0.000 0.246 151 G C 0.568 175.447 174.900 -0.036 0.000 0.984 151 G CA 0.390 45.475 45.100 -0.025 0.000 0.633 151 G HN 1.129 nan 8.290 nan 0.000 0.525 152 S N 1.005 116.676 115.700 -0.048 0.000 2.562 152 S HA 0.602 5.073 4.470 0.001 0.000 0.281 152 S C 0.714 175.303 174.600 -0.019 0.000 1.333 152 S CA 0.070 58.213 58.200 -0.095 0.000 1.052 152 S CB 0.868 63.936 63.200 -0.220 0.000 0.884 152 S HN 0.559 nan 8.310 nan 0.000 0.506 153 R N 0.868 121.336 120.500 -0.053 0.000 2.867 153 R HA 0.673 5.014 4.340 0.001 0.000 0.268 153 R C -1.539 174.743 176.300 -0.030 0.000 1.014 153 R CA -0.885 55.209 56.100 -0.009 0.000 0.946 153 R CB 1.566 31.855 30.300 -0.018 0.000 1.208 153 R HN 0.370 nan 8.270 nan 0.000 0.477 154 V N 1.831 121.759 119.914 0.023 0.000 2.444 154 V HA 0.445 4.566 4.120 0.001 0.000 0.294 154 V C -0.147 175.982 176.094 0.058 0.000 1.022 154 V CA -0.779 61.547 62.300 0.043 0.000 0.850 154 V CB 1.559 33.467 31.823 0.142 0.000 0.992 154 V HN 0.597 nan 8.190 nan 0.000 0.426 155 R N 3.344 123.866 120.500 0.037 0.000 2.664 155 R HA 0.856 5.197 4.340 0.001 0.000 0.286 155 R C -0.708 175.611 176.300 0.032 0.000 0.967 155 R CA -0.399 55.718 56.100 0.029 0.000 0.933 155 R CB 1.900 32.199 30.300 -0.002 0.000 1.146 155 R HN 0.801 nan 8.270 nan 0.000 0.468 156 A N 4.836 127.646 122.820 -0.016 0.000 2.355 156 A HA 0.640 4.960 4.320 0.001 0.000 0.317 156 A C -1.042 176.466 177.584 -0.127 0.000 1.094 156 A CA -0.781 51.170 52.037 -0.144 0.000 0.764 156 A CB 1.527 20.269 19.000 -0.431 0.000 1.230 156 A HN 0.812 nan 8.150 nan 0.000 0.448 157 M N 2.428 121.945 119.600 -0.138 0.000 2.371 157 M HA 0.661 5.142 4.480 0.001 0.000 0.287 157 M C -1.198 175.019 176.300 -0.139 0.000 1.149 157 M CA -0.427 54.807 55.300 -0.110 0.000 0.929 157 M CB 1.980 34.538 32.600 -0.069 0.000 1.683 157 M HN 0.973 nan 8.290 nan 0.000 0.470 158 A N 5.050 127.790 122.820 -0.134 0.000 2.325 158 A HA 0.941 5.261 4.320 0.001 0.000 0.333 158 A C -0.936 176.528 177.584 -0.199 0.000 1.155 158 A CA -0.732 51.208 52.037 -0.162 0.000 0.814 158 A CB 0.760 19.683 19.000 -0.128 0.000 1.206 158 A HN 0.956 nan 8.150 nan 0.000 0.482 159 I N -2.147 118.288 120.570 -0.225 0.000 2.913 159 I HA 0.519 4.690 4.170 0.001 0.000 0.302 159 I C -1.423 174.553 176.117 -0.236 0.000 1.246 159 I CA -1.042 60.132 61.300 -0.210 0.000 1.010 159 I CB 1.613 39.564 38.000 -0.081 0.000 1.259 159 I HN 0.607 nan 8.210 nan 0.000 0.434 160 Y N 2.672 122.973 120.300 0.002 0.000 2.411 160 Y HA 0.166 4.716 4.550 -0.001 0.000 0.333 160 Y C 1.566 177.484 175.900 0.030 0.000 1.186 160 Y CA 0.120 58.231 58.100 0.019 0.000 1.381 160 Y CB 1.119 39.615 38.460 0.061 0.000 1.273 160 Y HN 0.648 nan 8.280 nan 0.000 0.546 161 K N 2.512 123.024 120.400 0.185 0.000 2.025 161 K HA -0.087 4.234 4.320 0.001 0.000 0.207 161 K C 0.835 177.511 176.600 0.128 0.000 1.049 161 K CA 1.095 57.450 56.287 0.113 0.000 0.933 161 K CB -0.157 32.391 32.500 0.081 0.000 0.714 161 K HN 0.620 nan 8.250 nan 0.000 0.438 162 K N 0.947 121.454 120.400 0.177 0.000 2.401 162 K HA 0.063 4.384 4.320 0.001 0.000 0.278 162 K C 0.831 177.478 176.600 0.078 0.000 1.018 162 K CA 0.442 56.807 56.287 0.129 0.000 0.981 162 K CB 0.462 33.074 32.500 0.185 0.000 0.933 162 K HN 0.225 nan 8.250 nan 0.000 0.477 163 S N 1.529 117.237 115.700 0.013 0.000 2.365 163 S HA -0.212 4.258 4.470 0.001 0.000 0.225 163 S C 1.810 176.369 174.600 -0.069 0.000 1.039 163 S CA 2.183 60.376 58.200 -0.012 0.000 1.033 163 S CB -0.136 63.051 63.200 -0.021 0.000 0.887 163 S HN 0.834 nan 8.310 nan 0.000 0.447 164 Q N 0.076 119.758 119.800 -0.197 0.000 2.515 164 Q HA 0.090 4.430 4.340 0.001 0.000 0.214 164 Q C 0.627 176.366 176.000 -0.435 0.000 0.971 164 Q CA 1.062 56.674 55.803 -0.318 0.000 0.952 164 Q CB -0.504 27.992 28.738 -0.402 0.000 0.999 164 Q HN 0.716 nan 8.270 nan 0.000 0.524 165 H N -1.828 117.231 119.070 -0.018 0.000 3.622 165 H HA 0.268 4.825 4.556 0.001 0.000 0.259 165 H C 1.218 176.602 175.328 0.094 0.000 1.145 165 H CA -0.285 55.732 56.048 -0.052 0.000 1.178 165 H CB 0.401 30.040 29.762 -0.204 0.000 1.542 165 H HN 0.040 nan 8.280 nan 0.000 0.586 166 M N 1.069 120.782 119.600 0.187 0.000 2.146 166 M HA -0.172 4.308 4.480 0.001 0.000 0.256 166 M C 2.089 178.474 176.300 0.142 0.000 1.075 166 M CA 2.052 57.449 55.300 0.161 0.000 1.082 166 M CB -0.830 31.822 32.600 0.086 0.000 1.355 166 M HN 0.420 nan 8.290 nan 0.000 0.402 167 T N -2.952 111.670 114.554 0.113 0.000 3.085 167 T HA 0.006 4.356 4.350 0.001 0.000 0.263 167 T C 0.689 175.464 174.700 0.125 0.000 1.127 167 T CA 0.145 62.304 62.100 0.097 0.000 1.103 167 T CB -0.071 68.837 68.868 0.067 0.000 0.921 167 T HN 0.405 nan 8.240 nan 0.000 0.510 168 E N 1.336 121.643 120.200 0.179 0.000 2.227 168 E HA 0.378 4.728 4.350 0.001 0.000 0.282 168 E C -0.780 175.965 176.600 0.242 0.000 1.015 168 E CA -0.615 55.901 56.400 0.194 0.000 0.823 168 E CB 1.336 31.133 29.700 0.161 0.000 1.081 168 E HN 0.082 nan 8.360 nan 0.000 0.396 169 V N 4.685 124.678 119.914 0.131 0.000 2.585 169 V HA -0.016 4.105 4.120 0.001 0.000 0.296 169 V C 0.141 176.243 176.094 0.013 0.000 1.035 169 V CA -0.206 62.106 62.300 0.020 0.000 1.084 169 V CB 1.172 32.964 31.823 -0.053 0.000 0.953 169 V HN 0.457 nan 8.190 nan 0.000 0.483 170 V N 7.805 127.625 119.914 -0.157 0.000 2.408 170 V HA 0.462 4.582 4.120 0.001 0.000 0.267 170 V C 0.431 176.444 176.094 -0.135 0.000 1.047 170 V CA -0.157 62.003 62.300 -0.233 0.000 0.937 170 V CB 0.328 31.883 31.823 -0.447 0.000 0.999 170 V HN 1.057 nan 8.190 nan 0.000 0.472 171 R N 3.954 124.447 120.500 -0.011 0.000 2.795 171 R HA 0.672 5.012 4.340 0.001 0.000 0.268 171 R C -0.803 175.565 176.300 0.114 0.000 1.041 171 R CA -1.229 54.914 56.100 0.072 0.000 0.927 171 R CB 1.738 32.089 30.300 0.085 0.000 1.235 171 R HN 0.412 nan 8.270 nan 0.000 0.463 172 R N 0.334 120.920 120.500 0.144 0.000 2.641 172 R HA 0.179 4.520 4.340 0.001 0.000 0.269 172 R C 0.378 176.761 176.300 0.139 0.000 1.074 172 R CA -0.177 56.008 56.100 0.141 0.000 1.133 172 R CB 0.349 30.728 30.300 0.132 0.000 1.029 172 R HN 0.777 nan 8.270 nan 0.000 0.488 173 C N 1.146 120.543 119.300 0.162 0.000 2.656 173 C HA 0.229 4.690 4.460 0.001 0.000 0.391 173 C C -1.195 173.860 174.990 0.108 0.000 1.300 173 C CA -1.630 57.467 59.018 0.132 0.000 2.302 173 C CB 0.605 28.432 27.740 0.145 0.000 2.655 173 C HN 0.610 nan 8.230 nan 0.000 0.656 174 P HA -0.182 nan 4.420 nan 0.000 0.216 174 P C 1.502 178.843 177.300 0.070 0.000 1.153 174 P CA 2.201 65.342 63.100 0.068 0.000 0.858 174 P CB -0.283 31.451 31.700 0.057 0.000 0.789 175 H N -0.760 118.289 119.070 -0.035 0.000 2.290 175 H HA -0.164 4.391 4.556 -0.002 0.000 0.298 175 H C 1.844 177.132 175.328 -0.067 0.000 1.087 175 H CA 2.022 58.012 56.048 -0.096 0.000 1.291 175 H CB -1.072 28.565 29.762 -0.209 0.000 1.369 175 H HN 0.264 nan 8.280 nan 0.000 0.492 176 H N -0.672 118.233 119.070 -0.275 0.000 2.462 176 H HA -0.025 4.531 4.556 0.001 0.000 0.292 176 H C 2.204 177.447 175.328 -0.142 0.000 1.049 176 H CA 0.824 56.697 56.048 -0.292 0.000 1.334 176 H CB 0.238 29.930 29.762 -0.117 0.000 1.404 176 H HN 0.559 nan 8.280 nan 0.000 0.544 177 E N 1.129 121.361 120.200 0.053 0.000 2.204 177 E HA -0.164 4.187 4.350 0.001 0.000 0.194 177 E C 1.367 177.969 176.600 0.004 0.000 0.989 177 E CA 0.751 57.174 56.400 0.039 0.000 0.824 177 E CB 0.227 29.960 29.700 0.056 0.000 0.756 177 E HN 0.307 nan 8.360 nan 0.000 0.477 178 R N -0.497 119.993 120.500 -0.017 0.000 2.397 178 R HA 0.098 4.439 4.340 0.001 0.000 0.241 178 R C 1.582 177.860 176.300 -0.036 0.000 0.914 178 R CA 0.434 56.525 56.100 -0.015 0.000 1.071 178 R CB 0.139 30.445 30.300 0.010 0.000 1.116 178 R HN 0.270 nan 8.270 nan 0.000 0.524 179 C N 0.210 119.458 119.300 -0.088 0.000 2.379 179 C HA 0.244 4.705 4.460 0.001 0.000 0.346 179 C C 0.150 175.125 174.990 -0.026 0.000 1.305 179 C CA -0.945 58.023 59.018 -0.083 0.000 1.657 179 C CB -1.790 25.834 27.740 -0.194 0.000 1.739 179 C HN 0.328 nan 8.230 nan 0.000 0.594 180 S N 2.811 118.499 115.700 -0.021 0.000 3.231 180 S HA -0.161 4.310 4.470 0.001 0.000 0.334 180 S C 0.213 174.804 174.600 -0.016 0.000 0.910 180 S CA 1.443 59.633 58.200 -0.017 0.000 1.342 180 S CB -1.049 62.146 63.200 -0.009 0.000 0.950 180 S HN 1.030 nan 8.310 nan 0.000 0.526 181 D N -1.010 119.376 120.400 -0.024 0.000 2.582 181 D HA 0.299 4.940 4.640 0.001 0.000 0.246 181 D C 0.843 177.119 176.300 -0.040 0.000 1.334 181 D CA 0.133 54.119 54.000 -0.024 0.000 0.805 181 D CB -0.446 40.342 40.800 -0.020 0.000 1.087 181 D HN 0.530 nan 8.370 nan 0.000 0.499 182 G N 1.100 109.871 108.800 -0.049 0.000 2.720 182 G HA2 0.211 4.172 3.960 0.001 0.000 0.237 182 G HA3 0.211 4.172 3.960 0.001 0.000 0.237 182 G C 0.489 175.348 174.900 -0.068 0.000 1.239 182 G CA 0.234 45.291 45.100 -0.072 0.000 0.847 182 G HN 0.266 nan 8.290 nan 0.000 0.593 183 D N -1.767 118.579 120.400 -0.089 0.000 2.503 183 D HA 0.222 4.863 4.640 0.001 0.000 0.218 183 D C 1.469 177.723 176.300 -0.078 0.000 1.183 183 D CA 0.596 54.552 54.000 -0.074 0.000 0.827 183 D CB -0.062 40.695 40.800 -0.071 0.000 1.034 183 D HN 1.195 nan 8.370 nan 0.000 0.510 184 G N 0.398 109.144 108.800 -0.089 0.000 2.176 184 G HA2 -0.308 3.653 3.960 0.001 0.000 0.253 184 G HA3 -0.308 3.653 3.960 0.001 0.000 0.253 184 G C 0.454 175.296 174.900 -0.095 0.000 0.979 184 G CA 0.702 45.755 45.100 -0.080 0.000 0.641 184 G HN 0.459 nan 8.290 nan 0.000 0.530 185 L N -0.272 120.865 121.223 -0.143 0.000 2.658 185 L HA 0.854 5.195 4.340 0.001 0.000 0.201 185 L C 1.681 178.317 176.870 -0.390 0.000 1.050 185 L CA 1.499 56.242 54.840 -0.162 0.000 0.893 185 L CB -0.412 41.614 42.059 -0.054 0.000 1.503 185 L HN 0.870 nan 8.230 nan 0.000 0.485 186 A N 2.126 124.550 122.820 -0.660 0.000 2.492 186 A HA 0.478 4.799 4.320 0.001 0.000 0.254 186 A C -2.270 174.888 177.584 -0.710 0.000 1.091 186 A CA -0.731 50.560 52.037 -1.242 0.000 0.768 186 A CB -1.020 17.324 19.000 -1.093 0.000 1.028 186 A HN 0.263 nan 8.150 nan 0.000 0.498 187 P HA 0.078 nan 4.420 nan 0.000 0.267 187 P C -1.719 175.412 177.300 -0.281 0.000 1.200 187 P CA -1.046 61.784 63.100 -0.450 0.000 0.772 187 P CB 0.279 31.663 31.700 -0.527 0.000 0.855 188 P HA -0.197 nan 4.420 nan 0.000 0.221 188 P C 0.826 178.130 177.300 0.007 0.000 1.145 188 P CA 1.513 64.573 63.100 -0.067 0.000 0.795 188 P CB 0.036 31.709 31.700 -0.044 0.000 0.775 189 Q N -1.346 118.484 119.800 0.050 0.000 2.360 189 Q HA -0.003 4.338 4.340 0.001 0.000 0.202 189 Q C 0.562 176.692 176.000 0.218 0.000 0.915 189 Q CA 0.311 56.201 55.803 0.145 0.000 0.943 189 Q CB -0.989 27.870 28.738 0.201 0.000 1.064 189 Q HN 0.480 nan 8.270 nan 0.000 0.511 190 H N 1.074 120.104 119.070 -0.066 0.000 2.722 190 H HA 0.059 4.614 4.556 -0.001 0.000 0.328 190 H C 0.799 176.165 175.328 0.064 0.000 1.067 190 H CA -0.303 55.750 56.048 0.008 0.000 1.447 190 H CB 1.836 31.555 29.762 -0.071 0.000 1.469 190 H HN 0.078 nan 8.280 nan 0.000 0.544 191 L N 5.044 126.366 121.223 0.165 0.000 2.068 191 L HA 0.088 4.428 4.340 0.001 0.000 0.204 191 L C 0.485 177.383 176.870 0.046 0.000 1.076 191 L CA 1.488 56.393 54.840 0.108 0.000 0.753 191 L CB 0.183 42.303 42.059 0.100 0.000 0.910 191 L HN 0.470 nan 8.230 nan 0.000 0.439 192 I N 0.966 121.541 120.570 0.009 0.000 2.353 192 I HA 0.294 4.465 4.170 0.001 0.000 0.293 192 I C -0.042 176.157 176.117 0.138 0.000 0.992 192 I CA -0.312 60.911 61.300 -0.129 0.000 1.268 192 I CB 0.939 38.782 38.000 -0.262 0.000 1.387 192 I HN 0.117 nan 8.210 nan 0.000 0.478 193 R N 4.319 124.893 120.500 0.122 0.000 2.807 193 R HA 0.731 5.072 4.340 0.001 0.000 0.276 193 R C -1.327 175.120 176.300 0.245 0.000 0.979 193 R CA -0.981 55.297 56.100 0.297 0.000 0.928 193 R CB 2.784 33.187 30.300 0.171 0.000 1.191 193 R HN 0.302 nan 8.270 nan 0.000 0.471 194 V N 2.376 122.431 119.914 0.236 0.000 2.483 194 V HA 0.277 4.398 4.120 0.001 0.000 0.295 194 V C -0.184 175.938 176.094 0.047 0.000 1.035 194 V CA -0.573 61.777 62.300 0.083 0.000 0.896 194 V CB 1.676 33.489 31.823 -0.016 0.000 0.986 194 V HN 0.613 nan 8.190 nan 0.000 0.447 195 E N 2.198 122.399 120.200 0.001 0.000 2.221 195 E HA 0.512 4.863 4.350 0.001 0.000 0.268 195 E C 0.861 177.421 176.600 -0.066 0.000 0.933 195 E CA 0.085 56.473 56.400 -0.020 0.000 0.809 195 E CB 1.727 31.420 29.700 -0.012 0.000 1.190 195 E HN 0.948 nan 8.360 nan 0.000 0.406 196 G N 2.723 111.464 108.800 -0.100 0.000 2.249 196 G HA2 -0.273 3.688 3.960 0.001 0.000 0.273 196 G HA3 -0.273 3.688 3.960 0.001 0.000 0.273 196 G C 0.126 174.967 174.900 -0.098 0.000 1.036 196 G CA 0.660 45.686 45.100 -0.123 0.000 0.824 196 G HN 0.398 nan 8.290 nan 0.000 0.504 197 N N -0.592 118.049 118.700 -0.099 0.000 2.295 197 N HA 0.421 5.161 4.740 0.001 0.000 0.293 197 N C 1.490 176.902 175.510 -0.163 0.000 1.040 197 N CA -0.761 52.227 53.050 -0.103 0.000 0.840 197 N CB 1.450 39.886 38.487 -0.086 0.000 1.468 197 N HN -0.025 nan 8.380 nan 0.000 0.478 198 L N 2.195 123.283 121.223 -0.225 0.000 2.083 198 L HA -0.056 4.285 4.340 0.001 0.000 0.209 198 L C 0.016 176.331 176.870 -0.924 0.000 1.083 198 L CA 1.149 55.642 54.840 -0.578 0.000 0.752 198 L CB -0.241 41.456 42.059 -0.602 0.000 0.899 198 L HN 0.551 nan 8.230 nan 0.000 0.433 199 Y N -0.325 119.960 120.300 -0.025 0.000 2.584 199 Y HA 0.338 4.889 4.550 0.001 0.000 0.358 199 Y C -2.214 173.667 175.900 -0.032 0.000 1.028 199 Y CA -2.561 55.529 58.100 -0.018 0.000 1.148 199 Y CB -0.024 38.424 38.460 -0.020 0.000 1.126 199 Y HN -0.033 nan 8.280 nan 0.000 0.658 200 P HA 0.166 nan 4.420 nan 0.000 0.277 200 P C -0.543 176.713 177.300 -0.072 0.000 1.240 200 P CA -0.261 62.796 63.100 -0.072 0.000 0.798 200 P CB 2.014 33.636 31.700 -0.129 0.000 0.979 201 E N 1.728 121.827 120.200 -0.168 0.000 2.185 201 E HA 0.248 4.599 4.350 0.001 0.000 0.261 201 E C -1.130 175.359 176.600 -0.184 0.000 0.879 201 E CA -0.670 55.684 56.400 -0.078 0.000 0.756 201 E CB 0.743 30.434 29.700 -0.014 0.000 1.152 201 E HN 0.366 nan 8.360 nan 0.000 0.416 202 Y N 4.160 124.465 120.300 0.008 0.000 2.425 202 Y HA 0.283 4.835 4.550 0.002 0.000 0.347 202 Y C 0.150 176.087 175.900 0.062 0.000 0.976 202 Y CA -0.246 57.861 58.100 0.012 0.000 1.190 202 Y CB 0.538 38.853 38.460 -0.243 0.000 1.136 202 Y HN 0.304 nan 8.280 nan 0.000 0.517 203 L N 2.601 123.983 121.223 0.265 0.000 2.313 203 L HA 0.645 4.986 4.340 0.001 0.000 0.268 203 L C -0.355 176.686 176.870 0.285 0.000 1.010 203 L CA -1.038 53.927 54.840 0.208 0.000 0.814 203 L CB 2.113 44.243 42.059 0.117 0.000 1.304 203 L HN 0.468 nan 8.230 nan 0.000 0.441 204 E N 1.023 121.358 120.200 0.226 0.000 2.283 204 E HA 0.080 4.430 4.350 0.001 0.000 0.258 204 E C -1.509 175.186 176.600 0.158 0.000 0.893 204 E CA -0.577 55.985 56.400 0.270 0.000 0.798 204 E CB 1.417 31.322 29.700 0.342 0.000 1.242 204 E HN 0.546 nan 8.360 nan 0.000 0.414 205 D N 3.777 124.235 120.400 0.097 0.000 2.412 205 D HA -0.021 4.619 4.640 0.001 0.000 0.257 205 D C 0.702 176.961 176.300 -0.069 0.000 1.217 205 D CA 0.120 54.121 54.000 0.002 0.000 0.897 205 D CB 0.749 41.527 40.800 -0.036 0.000 1.132 205 D HN 0.421 nan 8.370 nan 0.000 0.493 206 R N 3.003 123.458 120.500 -0.076 0.000 2.339 206 R HA -0.120 4.221 4.340 0.001 0.000 0.199 206 R C 1.387 177.447 176.300 -0.400 0.000 1.018 206 R CA 0.476 56.499 56.100 -0.129 0.000 1.036 206 R CB -0.000 30.288 30.300 -0.021 0.000 0.899 206 R HN 0.539 nan 8.270 nan 0.000 0.473 207 Q N -0.042 119.507 119.800 -0.418 0.000 2.387 207 Q HA -0.020 4.320 4.340 0.001 0.000 0.208 207 Q C 1.624 177.235 176.000 -0.647 0.000 0.935 207 Q CA 1.622 57.153 55.803 -0.453 0.000 0.891 207 Q CB 0.240 28.847 28.738 -0.217 0.000 1.007 207 Q HN 0.215 nan 8.270 nan 0.000 0.548 208 T N -3.193 111.086 114.554 -0.459 0.000 3.037 208 T HA 0.165 4.516 4.350 0.001 0.000 0.251 208 T C 0.078 174.688 174.700 -0.151 0.000 1.079 208 T CA 0.407 62.344 62.100 -0.271 0.000 1.067 208 T CB -0.094 68.713 68.868 -0.102 0.000 0.948 208 T HN 0.269 nan 8.240 nan 0.000 0.496 209 F N 0.359 120.313 119.950 0.007 0.000 2.794 209 F HA -0.164 4.370 4.527 0.013 0.000 0.335 209 F C 0.595 176.355 175.800 -0.066 0.000 0.653 209 F CA -0.174 57.828 58.000 0.003 0.000 1.266 209 F CB -2.196 36.800 39.000 -0.006 0.000 1.666 209 F HN 0.234 nan 8.300 nan 0.000 0.314 210 R N 0.410 120.936 120.500 0.043 0.000 2.490 210 R HA 0.395 4.735 4.340 0.001 0.000 0.280 210 R C 0.241 176.553 176.300 0.020 0.000 1.077 210 R CA -0.251 55.813 56.100 -0.061 0.000 1.065 210 R CB 0.486 30.759 30.300 -0.045 0.000 1.003 210 R HN 0.390 nan 8.270 nan 0.000 0.470 211 H N -0.205 118.796 119.070 -0.114 0.000 2.482 211 H HA 0.344 4.899 4.556 -0.002 0.000 0.344 211 H C 0.019 175.262 175.328 -0.141 0.000 1.151 211 H CA -0.594 55.303 56.048 -0.252 0.000 1.300 211 H CB 1.635 30.962 29.762 -0.725 0.000 1.494 211 H HN 0.671 nan 8.280 nan 0.000 0.542 212 S N 0.840 116.598 115.700 0.097 0.000 2.567 212 S HA 0.401 4.871 4.470 0.001 0.000 0.270 212 S C -1.603 173.053 174.600 0.093 0.000 1.152 212 S CA -0.959 57.277 58.200 0.059 0.000 0.835 212 S CB 1.698 64.916 63.200 0.031 0.000 1.115 212 S HN 0.458 nan 8.310 nan 0.000 0.459 213 V N 1.558 121.462 119.914 -0.017 0.000 2.525 213 V HA 0.795 4.916 4.120 0.001 0.000 0.299 213 V C -0.871 175.159 176.094 -0.107 0.000 1.034 213 V CA -0.450 61.730 62.300 -0.200 0.000 0.863 213 V CB 1.229 32.834 31.823 -0.364 0.000 0.999 213 V HN 1.168 nan 8.190 nan 0.000 0.423 214 V N 7.549 127.396 119.914 -0.112 0.000 2.483 214 V HA 0.809 4.930 4.120 0.001 0.000 0.295 214 V C -0.798 175.268 176.094 -0.046 0.000 1.035 214 V CA 0.009 62.284 62.300 -0.042 0.000 0.896 214 V CB 1.977 33.785 31.823 -0.024 0.000 0.986 214 V HN 0.782 nan 8.190 nan 0.000 0.447 215 V N 8.339 128.250 119.914 -0.005 0.000 2.789 215 V HA 0.594 4.714 4.120 0.001 0.000 0.311 215 V C -2.336 173.764 176.094 0.010 0.000 1.073 215 V CA -1.894 60.401 62.300 -0.007 0.000 0.921 215 V CB 3.040 34.849 31.823 -0.023 0.000 1.009 215 V HN 0.914 nan 8.190 nan 0.000 0.426 216 P HA 0.031 nan 4.420 nan 0.000 0.268 216 P C -1.218 176.087 177.300 0.007 0.000 1.205 216 P CA -0.021 63.087 63.100 0.013 0.000 0.771 216 P CB 0.422 32.125 31.700 0.005 0.000 0.858 217 Y N 2.330 122.593 120.300 -0.063 0.000 2.402 217 Y HA 0.144 4.694 4.550 0.001 0.000 0.333 217 Y C 0.287 176.152 175.900 -0.060 0.000 1.076 217 Y CA 0.349 58.407 58.100 -0.069 0.000 1.299 217 Y CB 0.563 38.959 38.460 -0.108 0.000 1.197 217 Y HN 0.360 nan 8.280 nan 0.000 0.517 218 E N 8.421 128.081 120.200 -0.900 0.000 2.199 218 E HA 0.309 4.660 4.350 0.001 0.000 0.265 218 E C -2.574 173.540 176.600 -0.810 0.000 0.882 218 E CA -2.369 53.659 56.400 -0.619 0.000 0.759 218 E CB 1.535 31.033 29.700 -0.338 0.000 1.148 218 E HN 0.508 nan 8.360 nan 0.000 0.412 219 P HA 0.043 nan 4.420 nan 0.000 0.269 219 P C -2.463 174.711 177.300 -0.211 0.000 1.209 219 P CA -0.874 62.109 63.100 -0.196 0.000 0.776 219 P CB -0.080 31.600 31.700 -0.033 0.000 0.876 220 P HA -0.068 nan 4.420 nan 0.000 0.269 220 P C 0.072 177.251 177.300 -0.203 0.000 1.205 220 P CA 0.523 63.479 63.100 -0.239 0.000 0.780 220 P CB 0.383 31.919 31.700 -0.274 0.000 0.858 221 E N 0.288 120.355 120.200 -0.223 0.000 2.620 221 E HA 0.355 4.705 4.350 0.001 0.000 0.255 221 E C 0.004 176.511 176.600 -0.154 0.000 1.346 221 E CA -0.755 55.545 56.400 -0.166 0.000 1.013 221 E CB 0.253 29.860 29.700 -0.155 0.000 1.131 221 E HN 0.434 nan 8.360 nan 0.000 0.608 222 A N 0.086 122.837 122.820 -0.115 0.000 2.492 222 A HA 0.405 4.726 4.320 0.001 0.000 0.254 222 A C 1.022 178.542 177.584 -0.108 0.000 1.091 222 A CA 0.599 52.579 52.037 -0.096 0.000 0.768 222 A CB -0.625 18.334 19.000 -0.069 0.000 1.028 222 A HN 0.753 nan 8.150 nan 0.000 0.498 223 G N 1.114 109.851 108.800 -0.104 0.000 2.143 223 G HA2 -0.134 3.827 3.960 0.001 0.000 0.249 223 G HA3 -0.134 3.827 3.960 0.001 0.000 0.249 223 G C 0.348 175.153 174.900 -0.158 0.000 0.981 223 G CA 0.623 45.661 45.100 -0.103 0.000 0.665 223 G HN 1.626 nan 8.290 nan 0.000 0.528 224 S N -1.092 114.467 115.700 -0.236 0.000 2.566 224 S HA 0.651 5.122 4.470 0.001 0.000 0.298 224 S C 0.919 175.257 174.600 -0.436 0.000 1.083 224 S CA 0.085 58.034 58.200 -0.418 0.000 0.978 224 S CB 1.435 64.288 63.200 -0.578 0.000 1.073 224 S HN 0.292 nan 8.310 nan 0.000 0.491 225 E N 1.055 120.906 120.200 -0.582 0.000 2.460 225 E HA 0.149 4.499 4.350 0.001 0.000 0.200 225 E C -0.732 175.459 176.600 -0.682 0.000 1.011 225 E CA 0.159 56.288 56.400 -0.452 0.000 0.912 225 E CB 0.400 29.959 29.700 -0.234 0.000 0.953 225 E HN 0.690 nan 8.360 nan 0.000 0.494 226 Y N -1.043 118.817 120.300 -0.734 0.000 2.609 226 Y HA 0.557 5.107 4.550 0.001 0.000 0.342 226 Y C -0.369 175.249 175.900 -0.471 0.000 1.058 226 Y CA -1.700 55.902 58.100 -0.829 0.000 1.055 226 Y CB 0.970 38.541 38.460 -1.482 0.000 1.292 226 Y HN -0.206 nan 8.280 nan 0.000 0.476 227 T N -0.260 114.204 114.554 -0.150 0.000 2.824 227 T HA 0.670 5.020 4.350 0.001 0.000 0.280 227 T C -0.760 173.906 174.700 -0.057 0.000 0.995 227 T CA -0.473 61.541 62.100 -0.145 0.000 1.009 227 T CB 1.113 69.836 68.868 -0.243 0.000 0.955 227 T HN 0.786 nan 8.240 nan 0.000 0.452 228 T N 4.708 119.220 114.554 -0.071 0.000 2.771 228 T HA 0.571 4.922 4.350 0.001 0.000 0.281 228 T C -0.204 174.355 174.700 -0.236 0.000 0.982 228 T CA -0.542 61.464 62.100 -0.158 0.000 0.978 228 T CB 0.427 69.210 68.868 -0.143 0.000 0.930 228 T HN 0.630 nan 8.240 nan 0.000 0.447 229 I N 2.979 123.349 120.570 -0.333 0.000 2.433 229 I HA 0.328 4.499 4.170 0.001 0.000 0.292 229 I C -0.479 175.290 176.117 -0.580 0.000 1.001 229 I CA -0.964 60.101 61.300 -0.393 0.000 1.119 229 I CB 1.496 39.239 38.000 -0.429 0.000 1.289 229 I HN 0.641 nan 8.210 nan 0.000 0.438 230 H N 5.513 124.360 119.070 -0.372 0.000 2.594 230 H HA 0.440 4.997 4.556 0.001 0.000 0.304 230 H C -1.158 173.984 175.328 -0.309 0.000 1.068 230 H CA -0.057 55.838 56.048 -0.256 0.000 1.308 230 H CB 0.538 30.226 29.762 -0.124 0.000 1.409 230 H HN 0.309 nan 8.280 nan 0.000 0.460 231 Y N 1.493 121.852 120.300 0.100 0.000 2.602 231 Y HA 0.470 5.021 4.550 0.001 0.000 0.330 231 Y C 0.116 176.045 175.900 0.048 0.000 1.114 231 Y CA -1.094 57.023 58.100 0.029 0.000 1.182 231 Y CB 1.595 40.047 38.460 -0.013 0.000 1.305 231 Y HN 0.524 nan 8.280 nan 0.000 0.502 232 K N -0.172 120.294 120.400 0.109 0.000 2.562 232 K HA 0.514 4.834 4.320 0.001 0.000 0.267 232 K C -2.375 174.170 176.600 -0.092 0.000 0.938 232 K CA -0.990 55.368 56.287 0.119 0.000 0.840 232 K CB 1.390 33.967 32.500 0.128 0.000 1.390 232 K HN 0.484 nan 8.250 nan 0.000 0.428 233 Y N 1.999 122.365 120.300 0.110 0.000 2.331 233 Y HA 0.300 4.850 4.550 0.000 0.000 0.338 233 Y C 0.768 176.679 175.900 0.019 0.000 0.992 233 Y CA -1.186 56.955 58.100 0.068 0.000 1.121 233 Y CB 1.727 40.222 38.460 0.058 0.000 1.184 233 Y HN 0.497 nan 8.280 nan 0.000 0.469 234 M N 2.193 121.850 119.600 0.094 0.000 2.571 234 M HA 0.187 4.668 4.480 0.001 0.000 0.235 234 M C -0.676 175.548 176.300 -0.128 0.000 1.216 234 M CA 0.152 55.438 55.300 -0.024 0.000 0.979 234 M CB -1.011 31.574 32.600 -0.026 0.000 1.616 234 M HN 0.571 nan 8.290 nan 0.000 0.469 235 C N 0.026 119.312 119.300 -0.024 0.000 3.239 235 C HA 0.458 4.919 4.460 0.001 0.000 0.329 235 C C -0.116 174.914 174.990 0.066 0.000 1.252 235 C CA -1.286 57.727 59.018 -0.008 0.000 1.323 235 C CB 2.241 30.047 27.740 0.111 0.000 1.663 235 C HN 0.386 nan 8.230 nan 0.000 0.487 236 N N 0.917 119.683 118.700 0.110 0.000 2.515 236 N HA 0.211 4.952 4.740 0.001 0.000 0.279 236 N C 0.863 176.429 175.510 0.093 0.000 1.164 236 N CA -0.025 53.085 53.050 0.101 0.000 0.982 236 N CB 1.579 40.142 38.487 0.126 0.000 1.170 236 N HN 0.661 nan 8.380 nan 0.000 0.474 237 S N 0.208 115.944 115.700 0.060 0.000 2.419 237 S HA -0.138 4.332 4.470 0.001 0.000 0.235 237 S C 1.782 176.424 174.600 0.071 0.000 1.019 237 S CA 1.271 59.504 58.200 0.055 0.000 0.982 237 S CB -0.113 63.102 63.200 0.025 0.000 0.789 237 S HN 0.744 nan 8.310 nan 0.000 0.490 238 S N -0.200 115.543 115.700 0.073 0.000 2.562 238 S HA 0.072 4.542 4.470 0.001 0.000 0.221 238 S C 0.735 175.380 174.600 0.075 0.000 0.975 238 S CA -0.302 57.937 58.200 0.065 0.000 0.918 238 S CB -0.862 62.374 63.200 0.061 0.000 0.772 238 S HN 0.396 nan 8.310 nan 0.000 0.531 239 C N 4.452 123.817 119.300 0.109 0.000 2.419 239 C HA 0.128 4.589 4.460 0.001 0.000 0.398 239 C C 1.069 176.108 174.990 0.082 0.000 1.498 239 C CA -0.396 58.696 59.018 0.123 0.000 1.494 239 C CB -1.668 26.188 27.740 0.194 0.000 2.485 239 C HN 0.776 nan 8.230 nan 0.000 0.608 240 M N 4.760 124.393 119.600 0.055 0.000 2.219 240 M HA 0.456 4.936 4.480 0.001 0.000 0.353 240 M C 1.072 177.397 176.300 0.041 0.000 1.304 240 M CA 1.395 56.714 55.300 0.032 0.000 1.115 240 M CB 0.272 32.880 32.600 0.012 0.000 1.664 240 M HN 0.966 nan 8.290 nan 0.000 0.459 241 G N 2.381 111.201 108.800 0.033 0.000 2.195 241 G HA2 -0.191 3.770 3.960 0.001 0.000 0.246 241 G HA3 -0.191 3.770 3.960 0.001 0.000 0.246 241 G C 0.142 175.079 174.900 0.062 0.000 0.984 241 G CA 0.071 45.195 45.100 0.040 0.000 0.633 241 G HN 1.250 nan 8.290 nan 0.000 0.525 242 G N -0.877 107.971 108.800 0.080 0.000 3.414 242 G HA2 0.558 4.518 3.960 0.001 0.000 0.189 242 G HA3 0.558 4.518 3.960 0.001 0.000 0.189 242 G C 1.277 176.259 174.900 0.138 0.000 1.329 242 G CA 0.308 45.478 45.100 0.117 0.000 0.851 242 G HN 0.237 nan 8.290 nan 0.000 0.671 243 M N 0.222 119.929 119.600 0.180 0.000 2.358 243 M HA -0.008 4.472 4.480 0.001 0.000 0.264 243 M C 1.143 177.501 176.300 0.096 0.000 1.064 243 M CA 1.036 56.497 55.300 0.269 0.000 1.093 243 M CB -0.377 32.360 32.600 0.229 0.000 1.401 243 M HN 0.538 nan 8.290 nan 0.000 0.440 244 N N 1.567 120.300 118.700 0.054 0.000 2.699 244 N HA -0.245 4.495 4.740 0.001 0.000 0.256 244 N C -0.274 175.223 175.510 -0.021 0.000 0.993 244 N CA 1.129 54.180 53.050 0.001 0.000 0.759 244 N CB -0.550 37.911 38.487 -0.043 0.000 0.906 244 N HN 0.486 nan 8.380 nan 0.000 0.541 245 R N -2.970 117.539 120.500 0.016 0.000 3.840 245 R HA -0.232 4.109 4.340 0.001 0.000 0.464 245 R C -0.576 175.726 176.300 0.003 0.000 0.986 245 R CA 1.510 57.618 56.100 0.014 0.000 1.305 245 R CB -1.135 29.169 30.300 0.007 0.000 1.950 245 R HN 0.510 nan 8.270 nan 0.000 0.526 246 R N 1.811 122.303 120.500 -0.014 0.000 2.265 246 R HA 0.236 4.577 4.340 0.001 0.000 0.314 246 R C -2.097 174.283 176.300 0.134 0.000 1.053 246 R CA -1.581 54.508 56.100 -0.018 0.000 0.931 246 R CB 0.619 30.740 30.300 -0.298 0.000 1.024 246 R HN -0.030 nan 8.270 nan 0.000 0.457 247 P HA 0.096 nan 4.420 nan 0.000 0.275 247 P C -0.473 176.883 177.300 0.092 0.000 1.227 247 P CA -0.033 63.108 63.100 0.068 0.000 0.781 247 P CB 0.774 32.498 31.700 0.039 0.000 0.906 248 I N -0.624 119.932 120.570 -0.023 0.000 3.023 248 I HA 0.648 4.819 4.170 0.001 0.000 0.312 248 I C -1.115 174.926 176.117 -0.126 0.000 1.056 248 I CA -1.583 59.656 61.300 -0.102 0.000 1.033 248 I CB 1.670 39.535 38.000 -0.224 0.000 1.233 248 I HN 0.002 nan 8.210 nan 0.000 0.462 249 L N 1.632 122.764 121.223 -0.150 0.000 2.346 249 L HA 0.561 4.902 4.340 0.001 0.000 0.276 249 L C -0.294 176.409 176.870 -0.279 0.000 1.006 249 L CA 0.013 54.740 54.840 -0.188 0.000 0.817 249 L CB 2.071 44.063 42.059 -0.113 0.000 1.272 249 L HN 0.693 nan 8.230 nan 0.000 0.421 250 T N 4.625 118.874 114.554 -0.509 0.000 2.767 250 T HA 0.612 4.963 4.350 0.001 0.000 0.284 250 T C -0.050 174.350 174.700 -0.499 0.000 0.973 250 T CA -0.122 61.643 62.100 -0.559 0.000 0.996 250 T CB 0.461 68.824 68.868 -0.841 0.000 0.927 250 T HN 0.262 nan 8.240 nan 0.000 0.456 251 I N 4.270 124.686 120.570 -0.257 0.000 2.328 251 I HA 0.359 4.530 4.170 0.001 0.000 0.287 251 I C -0.693 175.396 176.117 -0.047 0.000 1.012 251 I CA -0.806 60.424 61.300 -0.116 0.000 1.195 251 I CB 1.093 39.059 38.000 -0.056 0.000 1.350 251 I HN 0.402 nan 8.210 nan 0.000 0.464 252 I N 6.164 126.770 120.570 0.060 0.000 2.321 252 I HA 0.253 4.424 4.170 0.001 0.000 0.291 252 I C 0.501 176.759 176.117 0.234 0.000 0.998 252 I CA 0.033 61.435 61.300 0.170 0.000 1.227 252 I CB 1.578 39.767 38.000 0.315 0.000 1.368 252 I HN 0.535 nan 8.210 nan 0.000 0.466 253 T N 4.500 119.117 114.554 0.104 0.000 2.829 253 T HA 0.670 5.020 4.350 0.001 0.000 0.280 253 T C -0.662 173.902 174.700 -0.227 0.000 0.999 253 T CA -0.813 61.278 62.100 -0.015 0.000 0.983 253 T CB 1.496 70.356 68.868 -0.013 0.000 0.968 253 T HN 0.284 nan 8.240 nan 0.000 0.446 254 L N 2.990 123.877 121.223 -0.561 0.000 2.265 254 L HA 0.561 4.902 4.340 0.001 0.000 0.289 254 L C -0.433 176.203 176.870 -0.391 0.000 1.033 254 L CA -0.101 54.322 54.840 -0.695 0.000 0.814 254 L CB 0.293 41.555 42.059 -1.327 0.000 1.203 254 L HN 0.874 nan 8.230 nan 0.000 0.423 255 E N 2.059 122.104 120.200 -0.259 0.000 2.343 255 E HA 0.498 4.848 4.350 0.001 0.000 0.270 255 E C -1.378 175.130 176.600 -0.153 0.000 0.895 255 E CA -1.011 55.291 56.400 -0.163 0.000 0.767 255 E CB 1.403 31.048 29.700 -0.092 0.000 1.248 255 E HN 0.616 nan 8.360 nan 0.000 0.440 256 D N 0.006 120.336 120.400 -0.117 0.000 2.433 256 D HA 0.015 4.656 4.640 0.001 0.000 0.255 256 D C 1.042 177.304 176.300 -0.063 0.000 1.226 256 D CA -0.402 53.537 54.000 -0.102 0.000 1.015 256 D CB 0.450 41.202 40.800 -0.080 0.000 1.091 256 D HN 0.382 nan 8.370 nan 0.000 0.527 257 S N -1.057 114.612 115.700 -0.051 0.000 2.440 257 S HA -0.230 4.240 4.470 0.001 0.000 0.240 257 S C 1.555 176.139 174.600 -0.027 0.000 1.014 257 S CA 1.140 59.319 58.200 -0.035 0.000 0.980 257 S CB -0.997 62.185 63.200 -0.029 0.000 0.775 257 S HN 0.567 nan 8.310 nan 0.000 0.499 258 S N -0.354 115.331 115.700 -0.025 0.000 2.556 258 S HA 0.525 4.995 4.470 0.001 0.000 0.216 258 S C 1.516 176.106 174.600 -0.016 0.000 0.970 258 S CA 0.301 58.491 58.200 -0.017 0.000 0.912 258 S CB -0.234 62.959 63.200 -0.011 0.000 0.790 258 S HN 1.446 nan 8.310 nan 0.000 0.504 259 G N 1.567 110.353 108.800 -0.024 0.000 2.176 259 G HA2 -0.238 3.722 3.960 0.001 0.000 0.253 259 G HA3 -0.238 3.722 3.960 0.001 0.000 0.253 259 G C -0.197 174.692 174.900 -0.018 0.000 0.979 259 G CA -0.163 44.924 45.100 -0.022 0.000 0.641 259 G HN 0.518 nan 8.290 nan 0.000 0.530 260 N N 0.181 118.871 118.700 -0.016 0.000 2.513 260 N HA 0.363 5.104 4.740 0.001 0.000 0.268 260 N C 0.290 175.796 175.510 -0.005 0.000 1.180 260 N CA -0.197 52.852 53.050 -0.001 0.000 0.948 260 N CB 1.220 39.712 38.487 0.008 0.000 1.083 260 N HN 0.260 nan 8.380 nan 0.000 0.455 261 L N 2.534 123.773 121.223 0.027 0.000 2.410 261 L HA 0.094 4.435 4.340 0.001 0.000 0.273 261 L C 1.110 178.020 176.870 0.067 0.000 1.144 261 L CA 0.367 55.231 54.840 0.040 0.000 0.863 261 L CB 0.410 42.540 42.059 0.118 0.000 1.140 261 L HN 0.527 nan 8.230 nan 0.000 0.463 262 L N 3.820 125.023 121.223 -0.033 0.000 2.731 262 L HA 0.522 4.863 4.340 0.001 0.000 0.240 262 L C 0.718 177.524 176.870 -0.105 0.000 1.120 262 L CA 0.113 54.954 54.840 0.001 0.000 0.913 262 L CB 0.060 42.043 42.059 -0.127 0.000 1.213 262 L HN 0.763 nan 8.230 nan 0.000 0.515 263 G N 0.046 108.658 108.800 -0.313 0.000 2.325 263 G HA2 0.392 4.353 3.960 0.001 0.000 0.297 263 G HA3 0.392 4.353 3.960 0.001 0.000 0.297 263 G C -2.006 172.710 174.900 -0.306 0.000 1.448 263 G CA -0.630 44.114 45.100 -0.593 0.000 0.838 263 G HN -0.097 nan 8.290 nan 0.000 0.579 264 R N -0.022 120.412 120.500 -0.109 0.000 2.692 264 R HA 0.614 4.955 4.340 0.001 0.000 0.269 264 R C -2.285 174.170 176.300 0.259 0.000 1.030 264 R CA -0.628 55.582 56.100 0.183 0.000 0.882 264 R CB 2.564 32.965 30.300 0.168 0.000 1.250 264 R HN 0.678 nan 8.270 nan 0.000 0.465 265 D N -0.218 120.339 120.400 0.262 0.000 2.643 265 D HA 0.463 5.104 4.640 0.001 0.000 0.283 265 D C -1.783 174.623 176.300 0.176 0.000 1.242 265 D CA 0.095 54.204 54.000 0.182 0.000 0.863 265 D CB 2.439 43.286 40.800 0.078 0.000 1.382 265 D HN 0.601 nan 8.370 nan 0.000 0.444 266 S N -0.280 115.538 115.700 0.196 0.000 2.578 266 S HA 0.740 5.210 4.470 0.001 0.000 0.272 266 S C -1.559 173.197 174.600 0.261 0.000 1.145 266 S CA -0.893 57.378 58.200 0.119 0.000 0.835 266 S CB 1.074 64.295 63.200 0.035 0.000 1.104 266 S HN 0.490 nan 8.310 nan 0.000 0.458 267 F N -0.774 119.246 119.950 0.117 0.000 2.668 267 F HA 0.822 5.350 4.527 0.002 0.000 0.309 267 F C -0.585 175.229 175.800 0.024 0.000 1.117 267 F CA -1.003 57.063 58.000 0.109 0.000 0.951 267 F CB 1.016 40.137 39.000 0.201 0.000 1.323 267 F HN 0.818 nan 8.300 nan 0.000 0.451 268 E N 0.840 121.128 120.200 0.147 0.000 2.318 268 E HA 0.613 4.964 4.350 0.001 0.000 0.265 268 E C -1.649 174.937 176.600 -0.024 0.000 1.069 268 E CA -0.920 55.465 56.400 -0.025 0.000 0.893 268 E CB 1.987 31.648 29.700 -0.064 0.000 1.076 268 E HN 0.740 nan 8.360 nan 0.000 0.414 269 V N 3.694 123.506 119.914 -0.169 0.000 2.851 269 V HA 0.529 4.650 4.120 0.001 0.000 0.307 269 V C -1.676 174.224 176.094 -0.324 0.000 1.129 269 V CA -0.699 61.443 62.300 -0.264 0.000 0.932 269 V CB 1.908 33.545 31.823 -0.310 0.000 1.024 269 V HN 0.769 nan 8.190 nan 0.000 0.426 270 R N 5.177 125.442 120.500 -0.391 0.000 2.468 270 R HA 0.659 5.000 4.340 0.001 0.000 0.302 270 R C -1.978 174.225 176.300 -0.161 0.000 1.041 270 R CA -0.437 55.514 56.100 -0.248 0.000 0.899 270 R CB 1.898 32.053 30.300 -0.242 0.000 1.167 270 R HN 0.648 nan 8.270 nan 0.000 0.483 271 V N 5.400 125.243 119.914 -0.118 0.000 2.385 271 V HA 0.333 4.454 4.120 0.001 0.000 0.269 271 V C 0.394 176.505 176.094 0.029 0.000 1.043 271 V CA -0.390 61.883 62.300 -0.046 0.000 0.906 271 V CB 0.331 32.140 31.823 -0.024 0.000 0.995 271 V HN 0.945 nan 8.190 nan 0.000 0.467 272 C N 2.608 121.946 119.300 0.063 0.000 3.323 272 C HA 0.888 5.349 4.460 0.001 0.000 0.324 272 C C 1.447 176.485 174.990 0.080 0.000 1.428 272 C CA -0.200 58.866 59.018 0.080 0.000 1.368 272 C CB 1.309 29.108 27.740 0.099 0.000 1.731 272 C HN 0.829 nan 8.230 nan 0.000 0.455 273 A N -0.654 122.210 122.820 0.073 0.000 1.873 273 A HA 0.111 4.432 4.320 0.001 0.000 0.215 273 A C 1.010 178.628 177.584 0.056 0.000 1.186 273 A CA 1.720 53.796 52.037 0.064 0.000 0.616 273 A CB -0.723 18.312 19.000 0.058 0.000 0.823 273 A HN 1.037 nan 8.150 nan 0.000 0.442 274 C N -0.195 119.136 119.300 0.052 0.000 2.621 274 C HA 0.422 4.883 4.460 0.001 0.000 0.272 274 C C -1.592 173.418 174.990 0.033 0.000 1.119 274 C CA -0.863 58.176 59.018 0.035 0.000 1.593 274 C CB 0.387 28.138 27.740 0.019 0.000 1.749 274 C HN 0.390 nan 8.230 nan 0.000 0.420 275 P HA -0.121 nan 4.420 nan 0.000 0.216 275 P C 1.722 178.980 177.300 -0.071 0.000 1.153 275 P CA 1.806 64.948 63.100 0.071 0.000 0.858 275 P CB 0.213 31.979 31.700 0.109 0.000 0.789 276 G N -0.202 108.559 108.800 -0.064 0.000 2.421 276 G HA2 -0.273 3.687 3.960 0.001 0.000 0.216 276 G HA3 -0.273 3.687 3.960 0.001 0.000 0.216 276 G C 1.728 176.542 174.900 -0.143 0.000 1.171 276 G CA 0.752 45.784 45.100 -0.114 0.000 0.775 276 G HN 0.218 nan 8.290 nan 0.000 0.543 277 R N 0.469 120.915 120.500 -0.090 0.000 2.073 277 R HA -0.094 4.247 4.340 0.001 0.000 0.234 277 R C 1.920 178.153 176.300 -0.111 0.000 1.134 277 R CA 1.915 57.967 56.100 -0.079 0.000 0.952 277 R CB -0.333 29.945 30.300 -0.036 0.000 0.850 277 R HN 0.220 nan 8.270 nan 0.000 0.433 278 D N -0.089 120.244 120.400 -0.112 0.000 2.183 278 D HA -0.153 4.488 4.640 0.001 0.000 0.203 278 D C 1.934 178.025 176.300 -0.349 0.000 0.969 278 D CA 0.810 54.747 54.000 -0.105 0.000 0.842 278 D CB -0.259 40.571 40.800 0.051 0.000 0.957 278 D HN 0.336 nan 8.370 nan 0.000 0.484 279 R N 1.235 121.281 120.500 -0.758 0.000 2.073 279 R HA -0.088 4.253 4.340 0.001 0.000 0.234 279 R C 2.285 178.239 176.300 -0.577 0.000 1.134 279 R CA 0.926 56.223 56.100 -1.338 0.000 0.952 279 R CB -0.011 29.526 30.300 -1.271 0.000 0.850 279 R HN 0.007 nan 8.270 nan 0.000 0.433 280 R N -0.140 120.149 120.500 -0.352 0.000 2.083 280 R HA -0.112 4.229 4.340 0.001 0.000 0.237 280 R C 1.858 178.079 176.300 -0.131 0.000 1.137 280 R CA 2.249 58.230 56.100 -0.198 0.000 0.951 280 R CB -0.448 29.769 30.300 -0.139 0.000 0.851 280 R HN 0.273 nan 8.270 nan 0.000 0.434 281 T N 1.066 115.552 114.554 -0.113 0.000 2.684 281 T HA -0.136 4.214 4.350 0.001 0.000 0.267 281 T C 1.529 176.219 174.700 -0.016 0.000 1.036 281 T CA 1.681 63.752 62.100 -0.048 0.000 1.148 281 T CB -0.157 68.693 68.868 -0.029 0.000 0.863 281 T HN 0.441 nan 8.240 nan 0.000 0.436 282 E N 0.798 120.983 120.200 -0.026 0.000 2.150 282 E HA -0.108 4.242 4.350 0.001 0.000 0.193 282 E C 2.298 178.937 176.600 0.064 0.000 0.985 282 E CA 0.812 57.246 56.400 0.057 0.000 0.814 282 E CB -0.093 29.698 29.700 0.151 0.000 0.752 282 E HN 0.607 nan 8.360 nan 0.000 0.466 283 E N 0.745 120.926 120.200 -0.032 0.000 2.152 283 E HA -0.156 4.194 4.350 0.001 0.000 0.192 283 E C 1.882 178.534 176.600 0.086 0.000 0.983 283 E CA 0.599 56.986 56.400 -0.022 0.000 0.818 283 E CB 0.096 29.720 29.700 -0.126 0.000 0.758 283 E HN 0.236 nan 8.360 nan 0.000 0.467 284 E N 0.710 120.934 120.200 0.040 0.000 2.047 284 E HA -0.121 4.230 4.350 0.001 0.000 0.191 284 E C 1.650 178.294 176.600 0.073 0.000 0.987 284 E CA 0.965 57.393 56.400 0.046 0.000 0.799 284 E CB 0.063 29.769 29.700 0.010 0.000 0.752 284 E HN 0.236 nan 8.360 nan 0.000 0.449 285 N N -0.499 118.249 118.700 0.081 0.000 2.244 285 N HA -0.131 4.609 4.740 0.001 0.000 0.183 285 N C 1.642 177.214 175.510 0.104 0.000 1.016 285 N CA 0.516 53.611 53.050 0.076 0.000 0.866 285 N CB -0.091 38.439 38.487 0.072 0.000 0.980 285 N HN 0.112 nan 8.380 nan 0.000 0.430 286 F N 2.299 122.247 119.950 -0.003 0.000 2.146 286 F HA 0.003 4.531 4.527 0.001 0.000 0.298 286 F C 2.367 178.163 175.800 -0.007 0.000 1.096 286 F CA 0.919 58.919 58.000 -0.001 0.000 1.275 286 F CB 0.003 39.002 39.000 -0.001 0.000 1.008 286 F HN -0.173 nan 8.300 nan 0.000 0.480 287 R N 1.645 122.236 120.500 0.150 0.000 2.211 287 R HA -0.119 4.222 4.340 0.001 0.000 0.240 287 R C 0.175 176.410 176.300 -0.109 0.000 1.144 287 R CA 0.891 57.005 56.100 0.024 0.000 0.992 287 R CB -0.542 29.815 30.300 0.094 0.000 0.869 287 R HN 0.351 nan 8.270 nan 0.000 0.462 288 K N 2.054 122.398 120.400 -0.094 0.000 2.155 288 K HA 0.022 4.342 4.320 0.001 0.000 0.240 288 K C 0.408 176.915 176.600 -0.154 0.000 1.193 288 K CA 0.170 56.402 56.287 -0.091 0.000 1.104 288 K CB 0.149 32.622 32.500 -0.045 0.000 1.558 288 K HN 0.136 nan 8.250 nan 0.000 0.313 289 K N 1.792 122.076 120.400 -0.193 0.000 2.758 289 K HA 0.108 4.429 4.320 0.001 0.000 0.208 289 K C -0.405 176.117 176.600 -0.130 0.000 1.091 289 K CA -0.428 55.730 56.287 -0.214 0.000 1.059 289 K CB 0.404 32.692 32.500 -0.354 0.000 0.801 289 K HN 0.268 nan 8.250 nan 0.000 0.470 290 E N 0.000 120.145 120.200 -0.092 0.000 2.725 290 E HA 0.000 4.351 4.350 0.001 0.000 0.291 290 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 290 E CB 0.000 29.668 29.700 -0.053 0.000 0.812 290 E HN 0.000 nan 8.360 nan 0.000 0.440