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 2o39_1_A DATA FIRST_RESID 129 DATA SEQUENCE DNINTLWTGV NPTEANCQIM NSSESNDCKL ILTLVKTGAL VTAFVYVIGV DATA SEQUENCE SNNFNMLTTH RNINFTAELF FDSTGNLLTR LSSLKTPLNH KSGQNMATGA DATA SEQUENCE ITNAKGFMPS TTAYPFNDNS REKENYIYGT CYYTASDRTA FPIDISVMLN DATA SEQUENCE RRAINDETSY CIRITWSWNT GDAPEVQTSA TTLVTSPFTF YYIREDD 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 129 D HA 0.000 nan 4.640 nan 0.000 0.175 129 D C 0.000 176.230 176.300 -0.117 0.000 2.045 129 D CA 0.000 53.950 54.000 -0.083 0.000 0.868 129 D CB 0.000 40.759 40.800 -0.069 0.000 0.688 130 N N 0.818 119.432 118.700 -0.144 0.000 2.273 130 N HA 0.190 4.928 4.740 -0.003 0.000 0.231 130 N C 1.655 176.990 175.510 -0.291 0.000 1.134 130 N CA -0.115 52.824 53.050 -0.185 0.000 0.856 130 N CB 0.226 38.620 38.487 -0.155 0.000 1.068 130 N HN 0.519 nan 8.380 nan 0.000 0.510 131 I N -3.438 116.892 120.570 -0.399 0.000 3.605 131 I HA 0.172 4.340 4.170 -0.003 0.000 0.301 131 I C 0.434 176.400 176.117 -0.253 0.000 1.267 131 I CA 0.504 61.315 61.300 -0.815 0.000 1.236 131 I CB -0.013 37.595 38.000 -0.654 0.000 1.010 131 I HN -0.012 nan 8.210 nan 0.000 0.491 132 N N 1.174 119.814 118.700 -0.099 0.000 2.299 132 N HA 0.092 4.830 4.740 -0.003 0.000 0.187 132 N C -0.103 175.529 175.510 0.204 0.000 1.099 132 N CA 0.336 53.413 53.050 0.044 0.000 0.867 132 N CB 0.591 39.036 38.487 -0.070 0.000 0.974 132 N HN 0.359 nan 8.380 nan 0.000 0.477 133 T N 1.336 115.938 114.554 0.080 0.000 2.779 133 T HA 0.401 4.750 4.350 -0.003 0.000 0.280 133 T C -0.612 174.057 174.700 -0.051 0.000 0.987 133 T CA -0.459 61.631 62.100 -0.016 0.000 0.966 133 T CB 2.103 70.728 68.868 -0.405 0.000 0.933 133 T HN -0.116 nan 8.240 nan 0.000 0.442 134 L N 6.146 127.262 121.223 -0.178 0.000 2.366 134 L HA 0.680 5.018 4.340 -0.003 0.000 0.266 134 L C -1.431 175.481 176.870 0.070 0.000 1.010 134 L CA -0.425 54.242 54.840 -0.289 0.000 0.879 134 L CB 0.165 41.622 42.059 -1.003 0.000 1.228 134 L HN 0.751 nan 8.230 nan 0.000 0.439 135 W N 2.444 123.710 121.300 -0.055 0.000 3.017 135 W HA 0.607 5.265 4.660 -0.002 0.000 0.341 135 W C 0.437 176.962 176.519 0.010 0.000 1.180 135 W CA -0.707 56.645 57.345 0.011 0.000 1.097 135 W CB 0.243 29.731 29.460 0.047 0.000 1.468 135 W HN 0.419 nan 8.180 nan 0.000 0.584 136 T N -0.960 113.559 114.554 -0.058 0.000 3.113 136 T HA 0.416 4.764 4.350 -0.003 0.000 0.256 136 T C 0.933 175.302 174.700 -0.551 0.000 1.131 136 T CA 0.780 62.745 62.100 -0.225 0.000 1.074 136 T CB -0.845 67.935 68.868 -0.148 0.000 0.944 136 T HN 1.861 nan 8.240 nan 0.000 0.516 137 G N 0.677 108.659 108.800 -1.363 0.000 2.733 137 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.686 137 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.686 137 G C -0.621 173.665 174.900 -1.024 0.000 1.373 137 G CA -0.702 43.452 45.100 -1.577 0.000 0.838 137 G HN 0.622 nan 8.290 nan 0.000 0.588 138 V N 1.430 120.852 119.914 -0.820 0.000 2.715 138 V HA 0.316 4.434 4.120 -0.003 0.000 0.299 138 V C 1.307 177.286 176.094 -0.191 0.000 1.054 138 V CA 0.492 62.589 62.300 -0.339 0.000 1.077 138 V CB 1.301 33.047 31.823 -0.130 0.000 0.972 138 V HN 1.637 nan 8.190 nan 0.000 0.484 139 N N 4.141 122.784 118.700 -0.095 0.000 2.882 139 N HA -0.151 4.587 4.740 -0.003 0.000 0.310 139 N C -2.531 172.930 175.510 -0.083 0.000 1.127 139 N CA 0.005 53.018 53.050 -0.061 0.000 0.773 139 N CB -0.365 38.125 38.487 0.004 0.000 1.007 139 N HN 0.477 nan 8.380 nan 0.000 0.594 140 P HA 0.100 nan 4.420 nan 0.000 0.271 140 P C 0.846 178.108 177.300 -0.065 0.000 1.218 140 P CA -0.451 62.591 63.100 -0.097 0.000 0.780 140 P CB 0.698 32.330 31.700 -0.113 0.000 0.901 141 T N 0.265 114.787 114.554 -0.053 0.000 2.555 141 T HA -0.104 4.244 4.350 -0.003 0.000 0.264 141 T C 0.689 175.365 174.700 -0.039 0.000 1.083 141 T CA 1.428 63.505 62.100 -0.038 0.000 1.179 141 T CB -0.289 68.560 68.868 -0.031 0.000 0.863 141 T HN 0.466 nan 8.240 nan 0.000 0.412 142 E N 0.552 120.726 120.200 -0.045 0.000 2.250 142 E HA 0.610 4.959 4.350 -0.003 0.000 0.269 142 E C -0.233 176.330 176.600 -0.061 0.000 1.018 142 E CA -0.581 55.791 56.400 -0.046 0.000 0.873 142 E CB 1.142 30.817 29.700 -0.042 0.000 1.134 142 E HN 0.382 nan 8.360 nan 0.000 0.403 143 A N 2.258 125.039 122.820 -0.065 0.000 2.561 143 A HA -0.030 4.289 4.320 -0.003 0.000 0.234 143 A C 0.866 178.397 177.584 -0.090 0.000 1.055 143 A CA 0.121 52.107 52.037 -0.086 0.000 0.756 143 A CB -0.137 18.806 19.000 -0.095 0.000 0.986 143 A HN 0.680 nan 8.150 nan 0.000 0.505 144 N N 0.381 119.019 118.700 -0.103 0.000 2.181 144 N HA 0.059 4.798 4.740 -0.003 0.000 0.207 144 N C -0.096 175.356 175.510 -0.097 0.000 1.182 144 N CA 0.367 53.361 53.050 -0.093 0.000 0.893 144 N CB -0.166 38.265 38.487 -0.094 0.000 1.032 144 N HN 0.512 nan 8.380 nan 0.000 0.513 145 C N 0.652 119.877 119.300 -0.125 0.000 2.561 145 C HA 0.556 5.015 4.460 -0.003 0.000 0.319 145 C C -0.946 173.941 174.990 -0.172 0.000 1.198 145 C CA -0.525 58.413 59.018 -0.132 0.000 1.665 145 C CB 1.152 28.807 27.740 -0.142 0.000 2.258 145 C HN 0.461 nan 8.230 nan 0.000 0.493 146 Q N 4.644 124.358 119.800 -0.142 0.000 2.523 146 Q HA 0.391 4.729 4.340 -0.003 0.000 0.251 146 Q C 0.023 175.933 176.000 -0.149 0.000 1.033 146 Q CA -0.269 55.441 55.803 -0.155 0.000 0.746 146 Q CB 0.797 29.477 28.738 -0.096 0.000 1.189 146 Q HN 0.905 nan 8.270 nan 0.000 0.508 147 I N 1.946 122.362 120.570 -0.257 0.000 2.585 147 I HA 0.009 4.177 4.170 -0.003 0.000 0.254 147 I C 0.718 176.769 176.117 -0.110 0.000 1.129 147 I CA 0.598 61.787 61.300 -0.186 0.000 1.455 147 I CB 0.381 38.181 38.000 -0.334 0.000 1.111 147 I HN 0.607 nan 8.210 nan 0.000 0.433 148 M N 0.968 120.466 119.600 -0.170 0.000 2.162 148 M HA 0.034 4.513 4.480 -0.003 0.000 0.356 148 M C 1.066 177.343 176.300 -0.039 0.000 1.303 148 M CA 0.295 55.557 55.300 -0.064 0.000 1.116 148 M CB 0.871 33.438 32.600 -0.055 0.000 1.632 148 M HN 0.135 nan 8.290 nan 0.000 0.469 149 N N 0.954 119.651 118.700 -0.005 0.000 2.270 149 N HA -0.094 4.644 4.740 -0.003 0.000 0.181 149 N C 0.613 176.118 175.510 -0.008 0.000 1.016 149 N CA 0.745 53.793 53.050 -0.003 0.000 0.870 149 N CB 0.353 38.847 38.487 0.012 0.000 0.979 149 N HN 0.641 nan 8.380 nan 0.000 0.431 150 S N -0.391 115.305 115.700 -0.006 0.000 2.894 150 S HA 0.075 4.543 4.470 -0.003 0.000 0.231 150 S C 0.315 174.907 174.600 -0.014 0.000 0.971 150 S CA -0.070 58.126 58.200 -0.007 0.000 1.005 150 S CB 0.088 63.285 63.200 -0.004 0.000 0.799 150 S HN 0.113 nan 8.310 nan 0.000 0.527 151 S N 0.673 116.360 115.700 -0.023 0.000 2.704 151 S HA 0.722 5.190 4.470 -0.003 0.000 0.296 151 S C -1.156 173.424 174.600 -0.034 0.000 1.138 151 S CA -0.735 57.445 58.200 -0.033 0.000 0.875 151 S CB 2.115 65.281 63.200 -0.055 0.000 1.151 151 S HN 0.457 nan 8.310 nan 0.000 0.500 152 E N 0.178 120.355 120.200 -0.038 0.000 2.400 152 E HA 0.459 4.808 4.350 -0.003 0.000 0.285 152 E C -1.744 174.831 176.600 -0.042 0.000 1.005 152 E CA 0.054 56.431 56.400 -0.038 0.000 0.816 152 E CB 1.370 31.053 29.700 -0.028 0.000 1.220 152 E HN 1.000 nan 8.360 nan 0.000 0.426 153 S N 3.873 119.546 115.700 -0.046 0.000 3.667 153 S HA -0.155 4.313 4.470 -0.003 0.000 0.640 153 S C -0.764 173.791 174.600 -0.074 0.000 0.574 153 S CA 0.287 58.455 58.200 -0.053 0.000 1.432 153 S CB -2.050 61.124 63.200 -0.044 0.000 0.904 153 S HN 0.987 nan 8.310 nan 0.000 0.972 154 N N 2.037 120.684 118.700 -0.088 0.000 2.688 154 N HA -0.168 4.570 4.740 -0.003 0.000 0.305 154 N C 0.369 175.796 175.510 -0.139 0.000 1.206 154 N CA 1.612 54.593 53.050 -0.115 0.000 0.738 154 N CB -0.574 37.857 38.487 -0.093 0.000 0.999 154 N HN 0.947 nan 8.380 nan 0.000 0.559 155 D N -1.208 119.067 120.400 -0.209 0.000 2.327 155 D HA 0.118 4.757 4.640 -0.003 0.000 0.205 155 D C 1.070 177.195 176.300 -0.292 0.000 0.989 155 D CA 0.200 54.062 54.000 -0.231 0.000 0.873 155 D CB 0.104 40.733 40.800 -0.286 0.000 0.955 155 D HN 0.671 nan 8.370 nan 0.000 0.515 156 C N -1.341 117.733 119.300 -0.377 0.000 3.307 156 C HA 0.710 5.168 4.460 -0.003 0.000 0.350 156 C C -1.098 173.760 174.990 -0.219 0.000 1.549 156 C CA -1.390 57.425 59.018 -0.337 0.000 1.396 156 C CB 1.399 28.748 27.740 -0.652 0.000 1.970 156 C HN 0.047 nan 8.230 nan 0.000 0.441 157 K N 1.192 121.489 120.400 -0.171 0.000 2.530 157 K HA 0.546 4.864 4.320 -0.003 0.000 0.230 157 K C -1.266 175.222 176.600 -0.186 0.000 1.002 157 K CA -0.443 55.754 56.287 -0.150 0.000 1.014 157 K CB 0.838 33.273 32.500 -0.109 0.000 1.286 157 K HN 0.720 nan 8.250 nan 0.000 0.480 158 L N 5.686 126.802 121.223 -0.180 0.000 2.315 158 L HA 0.328 4.666 4.340 -0.003 0.000 0.283 158 L C -1.034 175.718 176.870 -0.197 0.000 1.089 158 L CA -0.010 54.726 54.840 -0.174 0.000 0.833 158 L CB 0.356 42.367 42.059 -0.080 0.000 1.170 158 L HN 0.469 nan 8.230 nan 0.000 0.442 159 I N 6.479 126.842 120.570 -0.346 0.000 2.315 159 I HA 0.388 4.557 4.170 -0.003 0.000 0.291 159 I C -0.561 175.505 176.117 -0.086 0.000 1.006 159 I CA -0.037 61.074 61.300 -0.315 0.000 1.265 159 I CB 1.414 39.035 38.000 -0.631 0.000 1.387 159 I HN 0.514 nan 8.210 nan 0.000 0.475 160 L N 6.541 127.799 121.223 0.059 0.000 2.436 160 L HA 0.710 5.049 4.340 -0.003 0.000 0.268 160 L C -0.837 176.214 176.870 0.302 0.000 0.974 160 L CA 0.140 55.097 54.840 0.196 0.000 0.826 160 L CB 2.139 44.305 42.059 0.179 0.000 1.291 160 L HN 0.551 nan 8.230 nan 0.000 0.406 161 T N 6.211 120.991 114.554 0.376 0.000 2.890 161 T HA 0.571 4.919 4.350 -0.003 0.000 0.295 161 T C -0.697 174.132 174.700 0.215 0.000 0.993 161 T CA -0.317 62.015 62.100 0.386 0.000 0.979 161 T CB 0.814 69.966 68.868 0.473 0.000 0.967 161 T HN 0.433 nan 8.240 nan 0.000 0.441 162 L N 3.339 124.668 121.223 0.176 0.000 2.287 162 L HA 0.755 5.094 4.340 -0.003 0.000 0.287 162 L C -0.561 176.440 176.870 0.217 0.000 1.022 162 L CA -1.139 53.787 54.840 0.144 0.000 0.814 162 L CB 1.454 43.654 42.059 0.235 0.000 1.217 162 L HN 0.308 nan 8.230 nan 0.000 0.420 163 V N 3.054 123.014 119.914 0.078 0.000 2.540 163 V HA 0.293 4.411 4.120 -0.003 0.000 0.302 163 V C 0.051 176.106 176.094 -0.065 0.000 1.035 163 V CA -0.971 61.362 62.300 0.055 0.000 0.873 163 V CB 2.196 33.995 31.823 -0.041 0.000 0.992 163 V HN 0.642 nan 8.190 nan 0.000 0.428 164 K N 3.254 123.566 120.400 -0.146 0.000 2.338 164 K HA 0.372 4.690 4.320 -0.003 0.000 0.290 164 K C -0.059 176.444 176.600 -0.162 0.000 1.069 164 K CA 0.001 56.120 56.287 -0.279 0.000 0.941 164 K CB 0.540 32.776 32.500 -0.439 0.000 1.023 164 K HN 0.871 nan 8.250 nan 0.000 0.477 165 T N 0.134 114.611 114.554 -0.128 0.000 3.009 165 T HA 0.494 4.843 4.350 -0.003 0.000 0.346 165 T C 0.563 175.221 174.700 -0.071 0.000 1.092 165 T CA -0.336 61.717 62.100 -0.078 0.000 1.080 165 T CB 1.248 70.097 68.868 -0.031 0.000 1.037 165 T HN 0.808 nan 8.240 nan 0.000 0.487 166 G N 2.674 111.428 108.800 -0.076 0.000 2.569 166 G HA2 0.005 3.964 3.960 -0.003 0.000 0.259 166 G HA3 0.005 3.964 3.960 -0.003 0.000 0.259 166 G C 1.009 175.870 174.900 -0.064 0.000 1.263 166 G CA -0.102 44.961 45.100 -0.063 0.000 0.928 166 G HN 1.705 nan 8.290 nan 0.000 0.572 167 A N -0.507 122.288 122.820 -0.041 0.000 2.239 167 A HA 0.554 4.872 4.320 -0.003 0.000 0.209 167 A C 1.211 178.791 177.584 -0.007 0.000 1.171 167 A CA 1.385 53.407 52.037 -0.025 0.000 0.768 167 A CB -0.406 18.588 19.000 -0.010 0.000 0.790 167 A HN 0.784 nan 8.150 nan 0.000 0.478 168 L N -1.656 119.552 121.223 -0.024 0.000 2.304 168 L HA 0.632 4.971 4.340 -0.003 0.000 0.268 168 L C -0.668 176.130 176.870 -0.119 0.000 1.010 168 L CA -1.061 53.769 54.840 -0.017 0.000 0.813 168 L CB 1.872 43.953 42.059 0.037 0.000 1.315 168 L HN -0.127 nan 8.230 nan 0.000 0.445 169 V N -0.353 119.398 119.914 -0.272 0.000 2.540 169 V HA 0.344 4.462 4.120 -0.003 0.000 0.302 169 V C -0.335 175.457 176.094 -0.504 0.000 1.035 169 V CA -0.442 61.589 62.300 -0.448 0.000 0.873 169 V CB 2.136 33.511 31.823 -0.747 0.000 0.992 169 V HN 0.750 nan 8.190 nan 0.000 0.428 170 T N 4.750 119.088 114.554 -0.359 0.000 2.733 170 T HA 0.605 4.954 4.350 -0.003 0.000 0.294 170 T C 0.117 174.505 174.700 -0.519 0.000 0.956 170 T CA -0.125 61.674 62.100 -0.502 0.000 0.987 170 T CB 1.073 69.803 68.868 -0.230 0.000 0.920 170 T HN 0.870 nan 8.240 nan 0.000 0.470 171 A N 3.715 126.044 122.820 -0.817 0.000 2.276 171 A HA 0.753 5.071 4.320 -0.003 0.000 0.316 171 A C -0.918 176.380 177.584 -0.477 0.000 1.229 171 A CA -0.613 50.975 52.037 -0.748 0.000 0.851 171 A CB 0.297 18.353 19.000 -1.574 0.000 1.165 171 A HN 0.784 nan 8.150 nan 0.000 0.513 172 F N 3.289 123.093 119.950 -0.243 0.000 2.499 172 F HA 0.628 5.153 4.527 -0.003 0.000 0.333 172 F C -0.775 175.137 175.800 0.187 0.000 1.138 172 F CA -0.644 57.344 58.000 -0.020 0.000 0.945 172 F CB 1.716 40.743 39.000 0.046 0.000 1.181 172 F HN 0.536 nan 8.300 nan 0.000 0.435 173 V N 7.672 127.561 119.914 -0.043 0.000 3.120 173 V HA 0.761 4.879 4.120 -0.003 0.000 0.303 173 V C -2.014 174.315 176.094 0.392 0.000 1.238 173 V CA -0.456 61.973 62.300 0.214 0.000 1.008 173 V CB 2.230 34.300 31.823 0.412 0.000 1.064 173 V HN 0.850 nan 8.190 nan 0.000 0.434 174 Y N 2.869 123.262 120.300 0.156 0.000 2.818 174 Y HA 0.834 5.383 4.550 -0.002 0.000 0.341 174 Y C -1.722 174.196 175.900 0.030 0.000 1.283 174 Y CA -0.957 57.229 58.100 0.144 0.000 1.075 174 Y CB 1.354 39.839 38.460 0.041 0.000 1.370 174 Y HN 0.718 nan 8.280 nan 0.000 0.448 175 V N 2.748 122.644 119.914 -0.030 0.000 2.841 175 V HA 0.685 4.803 4.120 -0.003 0.000 0.310 175 V C -1.656 174.447 176.094 0.016 0.000 1.090 175 V CA -0.943 61.265 62.300 -0.152 0.000 0.930 175 V CB 1.904 33.582 31.823 -0.242 0.000 1.014 175 V HN 0.684 nan 8.190 nan 0.000 0.425 176 I N 6.001 126.556 120.570 -0.026 0.000 2.359 176 I HA 0.412 4.580 4.170 -0.003 0.000 0.284 176 I C 0.993 177.159 176.117 0.081 0.000 1.018 176 I CA -0.106 61.230 61.300 0.059 0.000 1.173 176 I CB 0.744 38.760 38.000 0.026 0.000 1.326 176 I HN 0.748 nan 8.210 nan 0.000 0.462 177 G N 4.446 113.365 108.800 0.199 0.000 2.441 177 G HA2 0.382 4.340 3.960 -0.003 0.000 0.243 177 G HA3 0.382 4.340 3.960 -0.003 0.000 0.243 177 G C 0.628 175.615 174.900 0.145 0.000 1.281 177 G CA -0.160 45.144 45.100 0.341 0.000 0.854 177 G HN 0.437 nan 8.290 nan 0.000 0.560 178 V N 1.209 121.183 119.914 0.101 0.000 3.159 178 V HA 0.098 4.217 4.120 -0.003 0.000 0.234 178 V C 1.504 177.617 176.094 0.032 0.000 1.313 178 V CA 0.999 63.319 62.300 0.032 0.000 1.271 178 V CB -0.070 31.741 31.823 -0.019 0.000 1.053 178 V HN 0.856 nan 8.190 nan 0.000 0.476 179 S N 0.832 116.552 115.700 0.033 0.000 2.565 179 S HA 0.183 4.652 4.470 -0.003 0.000 0.276 179 S C 0.720 175.349 174.600 0.048 0.000 1.326 179 S CA -0.011 58.203 58.200 0.024 0.000 1.045 179 S CB 0.413 63.612 63.200 -0.002 0.000 0.918 179 S HN 0.453 nan 8.310 nan 0.000 0.505 180 N N 2.822 121.535 118.700 0.021 0.000 2.132 180 N HA -0.206 4.532 4.740 -0.003 0.000 0.191 180 N C 1.508 177.023 175.510 0.008 0.000 1.015 180 N CA 1.437 54.494 53.050 0.012 0.000 0.864 180 N CB -0.323 38.167 38.487 0.005 0.000 1.006 180 N HN 0.620 nan 8.380 nan 0.000 0.430 181 N N 0.831 119.541 118.700 0.016 0.000 2.058 181 N HA -0.160 4.579 4.740 -0.003 0.000 0.191 181 N C 1.661 177.175 175.510 0.007 0.000 1.037 181 N CA 0.950 54.003 53.050 0.006 0.000 0.848 181 N CB -0.536 37.956 38.487 0.008 0.000 1.021 181 N HN 0.185 nan 8.380 nan 0.000 0.422 182 F N 2.962 122.833 119.950 -0.132 0.000 2.102 182 F HA -0.066 4.459 4.527 -0.003 0.000 0.298 182 F C 2.046 177.752 175.800 -0.157 0.000 1.105 182 F CA 1.209 59.097 58.000 -0.186 0.000 1.239 182 F CB -0.539 38.328 39.000 -0.221 0.000 0.991 182 F HN -0.019 nan 8.300 nan 0.000 0.474 183 N N -0.036 118.591 118.700 -0.122 0.000 2.272 183 N HA -0.158 4.581 4.740 -0.003 0.000 0.185 183 N C 1.572 176.968 175.510 -0.189 0.000 1.014 183 N CA 1.194 54.129 53.050 -0.191 0.000 0.870 183 N CB -0.260 38.195 38.487 -0.054 0.000 0.975 183 N HN 0.302 nan 8.380 nan 0.000 0.433 184 M N 0.442 119.959 119.600 -0.139 0.000 2.618 184 M HA 0.123 4.602 4.480 -0.003 0.000 0.240 184 M C 1.631 177.861 176.300 -0.117 0.000 1.123 184 M CA 0.122 55.368 55.300 -0.090 0.000 1.060 184 M CB -0.599 31.982 32.600 -0.031 0.000 1.535 184 M HN 0.093 nan 8.290 nan 0.000 0.507 185 L N 0.012 121.094 121.223 -0.235 0.000 2.201 185 L HA -0.142 4.197 4.340 -0.003 0.000 0.212 185 L C 2.395 179.296 176.870 0.051 0.000 1.105 185 L CA 1.512 56.207 54.840 -0.242 0.000 0.775 185 L CB -1.074 40.814 42.059 -0.284 0.000 0.913 185 L HN 0.404 nan 8.230 nan 0.000 0.440 186 T N -3.730 110.786 114.554 -0.064 0.000 2.996 186 T HA -0.146 4.203 4.350 -0.003 0.000 0.271 186 T C 1.509 176.148 174.700 -0.100 0.000 1.126 186 T CA 1.418 63.395 62.100 -0.206 0.000 1.103 186 T CB -0.688 67.879 68.868 -0.501 0.000 0.870 186 T HN 0.462 nan 8.240 nan 0.000 0.528 187 T N -1.815 112.793 114.554 0.090 0.000 3.144 187 T HA 0.224 4.572 4.350 -0.003 0.000 0.249 187 T C -0.053 174.746 174.700 0.165 0.000 1.089 187 T CA -0.502 61.660 62.100 0.103 0.000 0.989 187 T CB -0.402 68.526 68.868 0.100 0.000 0.992 187 T HN 0.489 nan 8.240 nan 0.000 0.540 188 H N 0.599 119.714 119.070 0.075 0.000 2.457 188 H HA 0.553 5.107 4.556 -0.003 0.000 0.335 188 H C 1.111 176.588 175.328 0.249 0.000 1.115 188 H CA -1.183 54.938 56.048 0.122 0.000 1.219 188 H CB 1.593 31.406 29.762 0.084 0.000 1.471 188 H HN -0.042 nan 8.280 nan 0.000 0.491 189 R N 1.507 122.147 120.500 0.233 0.000 2.189 189 R HA -0.044 4.294 4.340 -0.003 0.000 0.218 189 R C -0.396 176.099 176.300 0.325 0.000 1.074 189 R CA 0.830 57.085 56.100 0.258 0.000 0.991 189 R CB 0.234 30.612 30.300 0.130 0.000 0.883 189 R HN 0.574 nan 8.270 nan 0.000 0.457 190 N N 0.122 118.943 118.700 0.202 0.000 2.571 190 N HA 0.220 4.959 4.740 -0.003 0.000 0.286 190 N C -1.537 173.873 175.510 -0.166 0.000 1.138 190 N CA -0.533 52.543 53.050 0.042 0.000 0.859 190 N CB 0.854 39.369 38.487 0.046 0.000 1.414 190 N HN -0.100 nan 8.380 nan 0.000 0.529 191 I N 1.566 121.778 120.570 -0.598 0.000 3.239 191 I HA 0.622 4.790 4.170 -0.003 0.000 0.314 191 I C -0.679 175.069 176.117 -0.616 0.000 1.126 191 I CA -0.737 60.152 61.300 -0.686 0.000 0.973 191 I CB 1.860 39.200 38.000 -1.100 0.000 1.252 191 I HN 0.856 nan 8.210 nan 0.000 0.463 192 N N 1.231 119.706 118.700 -0.375 0.000 4.711 192 N HA 0.389 5.128 4.740 -0.003 0.000 0.175 192 N C -1.685 173.808 175.510 -0.029 0.000 1.031 192 N CA -0.709 52.175 53.050 -0.277 0.000 1.143 192 N CB 0.472 38.836 38.487 -0.205 0.000 1.585 192 N HN 0.366 nan 8.380 nan 0.000 0.817 193 F N -1.406 118.571 119.950 0.045 0.000 2.613 193 F HA 0.922 5.447 4.527 -0.002 0.000 0.314 193 F C -0.769 175.146 175.800 0.191 0.000 1.075 193 F CA -0.843 57.224 58.000 0.111 0.000 0.945 193 F CB 1.967 41.069 39.000 0.170 0.000 1.310 193 F HN 0.363 nan 8.300 nan 0.000 0.467 194 T N 1.078 115.828 114.554 0.325 0.000 2.893 194 T HA 0.765 5.114 4.350 -0.003 0.000 0.291 194 T C -1.069 173.798 174.700 0.278 0.000 1.028 194 T CA -0.677 61.557 62.100 0.223 0.000 0.995 194 T CB 1.736 70.654 68.868 0.082 0.000 1.051 194 T HN 0.951 nan 8.240 nan 0.000 0.470 195 A N 2.564 125.540 122.820 0.260 0.000 2.328 195 A HA 0.583 4.902 4.320 -0.003 0.000 0.318 195 A C -0.203 177.426 177.584 0.076 0.000 1.347 195 A CA -0.662 51.505 52.037 0.216 0.000 0.842 195 A CB 0.306 19.522 19.000 0.360 0.000 1.148 195 A HN 0.796 nan 8.150 nan 0.000 0.499 196 E N 1.601 121.822 120.200 0.034 0.000 2.200 196 E HA 0.420 4.768 4.350 -0.003 0.000 0.283 196 E C -1.337 175.133 176.600 -0.216 0.000 1.015 196 E CA -0.510 55.822 56.400 -0.112 0.000 0.819 196 E CB 1.387 31.112 29.700 0.041 0.000 1.081 196 E HN 0.427 nan 8.360 nan 0.000 0.397 197 L N 4.495 125.471 121.223 -0.411 0.000 2.316 197 L HA 0.415 4.753 4.340 -0.003 0.000 0.280 197 L C -1.059 175.457 176.870 -0.590 0.000 1.006 197 L CA -0.243 54.382 54.840 -0.359 0.000 0.836 197 L CB 0.353 42.371 42.059 -0.068 0.000 1.221 197 L HN 0.436 nan 8.230 nan 0.000 0.418 198 F N 3.254 123.070 119.950 -0.225 0.000 2.480 198 F HA 0.709 5.234 4.527 -0.003 0.000 0.329 198 F C -0.200 175.390 175.800 -0.351 0.000 1.091 198 F CA -0.594 57.357 58.000 -0.081 0.000 0.972 198 F CB 1.449 40.446 39.000 -0.006 0.000 1.150 198 F HN 0.129 nan 8.300 nan 0.000 0.467 199 F N 0.326 120.462 119.950 0.310 0.000 2.593 199 F HA 0.422 4.948 4.527 -0.002 0.000 0.320 199 F C -0.056 175.913 175.800 0.283 0.000 1.060 199 F CA -1.234 56.916 58.000 0.250 0.000 0.940 199 F CB 1.218 40.343 39.000 0.208 0.000 1.268 199 F HN 0.447 nan 8.300 nan 0.000 0.475 200 D N -1.008 119.624 120.400 0.386 0.000 2.511 200 D HA 0.148 4.787 4.640 -0.003 0.000 0.276 200 D C 1.288 177.794 176.300 0.344 0.000 1.220 200 D CA -0.410 53.757 54.000 0.278 0.000 1.077 200 D CB 0.108 41.007 40.800 0.165 0.000 1.126 200 D HN 0.381 nan 8.370 nan 0.000 0.583 201 S N -1.955 113.879 115.700 0.224 0.000 2.488 201 S HA -0.149 4.320 4.470 -0.003 0.000 0.246 201 S C 1.263 176.021 174.600 0.264 0.000 0.992 201 S CA 1.578 59.914 58.200 0.226 0.000 0.963 201 S CB -0.692 62.575 63.200 0.113 0.000 0.754 201 S HN 0.547 nan 8.310 nan 0.000 0.519 202 T N -0.398 114.288 114.554 0.221 0.000 3.001 202 T HA 0.446 4.794 4.350 -0.003 0.000 0.251 202 T C 1.110 175.894 174.700 0.141 0.000 1.040 202 T CA 0.467 62.665 62.100 0.163 0.000 0.985 202 T CB 0.541 69.479 68.868 0.118 0.000 1.011 202 T HN 0.659 nan 8.240 nan 0.000 0.509 203 G N 2.075 110.982 108.800 0.179 0.000 2.148 203 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.203 203 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.203 203 G C -0.342 174.722 174.900 0.272 0.000 0.993 203 G CA -0.715 44.449 45.100 0.106 0.000 0.661 203 G HN 0.490 nan 8.290 nan 0.000 0.518 204 N N 0.126 118.992 118.700 0.277 0.000 2.438 204 N HA 0.576 5.315 4.740 -0.003 0.000 0.282 204 N C 0.056 175.677 175.510 0.185 0.000 1.037 204 N CA -0.710 52.469 53.050 0.216 0.000 0.942 204 N CB 1.722 40.277 38.487 0.114 0.000 1.136 204 N HN 0.223 nan 8.380 nan 0.000 0.481 205 L N 2.579 123.831 121.223 0.049 0.000 2.559 205 L HA 0.059 4.397 4.340 -0.003 0.000 0.274 205 L C -0.852 175.946 176.870 -0.120 0.000 1.205 205 L CA 0.134 54.825 54.840 -0.247 0.000 0.907 205 L CB -0.066 41.865 42.059 -0.213 0.000 1.153 205 L HN 0.433 nan 8.230 nan 0.000 0.490 206 L N 6.425 127.573 121.223 -0.126 0.000 2.334 206 L HA 0.203 4.541 4.340 -0.003 0.000 0.286 206 L C 1.578 178.428 176.870 -0.033 0.000 1.108 206 L CA 0.431 55.252 54.840 -0.031 0.000 0.875 206 L CB -0.292 41.781 42.059 0.023 0.000 1.246 206 L HN 0.867 nan 8.230 nan 0.000 0.439 207 T N 0.261 114.793 114.554 -0.037 0.000 2.821 207 T HA -0.109 4.240 4.350 -0.003 0.000 0.267 207 T C 1.862 176.548 174.700 -0.023 0.000 1.046 207 T CA 0.888 62.967 62.100 -0.036 0.000 1.139 207 T CB -0.035 68.813 68.868 -0.034 0.000 0.871 207 T HN 0.412 nan 8.240 nan 0.000 0.454 208 R N 0.551 121.036 120.500 -0.026 0.000 2.148 208 R HA 0.165 4.504 4.340 -0.003 0.000 0.227 208 R C 2.119 178.399 176.300 -0.033 0.000 1.103 208 R CA 0.785 56.867 56.100 -0.030 0.000 0.983 208 R CB -0.368 29.911 30.300 -0.036 0.000 0.874 208 R HN 0.406 nan 8.270 nan 0.000 0.451 209 L N -0.377 120.826 121.223 -0.033 0.000 2.463 209 L HA 0.098 4.436 4.340 -0.003 0.000 0.219 209 L C 0.603 177.547 176.870 0.124 0.000 1.088 209 L CA 0.101 54.902 54.840 -0.064 0.000 0.849 209 L CB 0.298 42.215 42.059 -0.237 0.000 1.012 209 L HN -0.052 nan 8.230 nan 0.000 0.468 210 S N -1.135 114.656 115.700 0.152 0.000 2.693 210 S HA 0.227 4.695 4.470 -0.003 0.000 0.276 210 S C 1.143 175.785 174.600 0.070 0.000 1.192 210 S CA -0.606 57.697 58.200 0.173 0.000 0.994 210 S CB 1.929 65.155 63.200 0.042 0.000 1.012 210 S HN 0.005 nan 8.310 nan 0.000 0.550 211 S N 0.396 116.126 115.700 0.050 0.000 2.406 211 S HA 0.036 4.505 4.470 -0.003 0.000 0.224 211 S C 0.574 175.162 174.600 -0.020 0.000 1.030 211 S CA 0.112 58.322 58.200 0.016 0.000 0.958 211 S CB -0.244 62.975 63.200 0.031 0.000 0.811 211 S HN 0.501 nan 8.310 nan 0.000 0.489 212 L N 3.335 124.544 121.223 -0.023 0.000 2.407 212 L HA 0.240 4.578 4.340 -0.003 0.000 0.282 212 L C 0.583 177.425 176.870 -0.047 0.000 1.110 212 L CA 0.149 54.965 54.840 -0.040 0.000 0.863 212 L CB 0.196 42.234 42.059 -0.035 0.000 1.207 212 L HN -0.204 nan 8.230 nan 0.000 0.454 213 K N 2.570 122.940 120.400 -0.050 0.000 2.458 213 K HA 0.138 4.457 4.320 -0.003 0.000 0.194 213 K C 0.293 176.866 176.600 -0.045 0.000 1.024 213 K CA 0.242 56.502 56.287 -0.046 0.000 1.108 213 K CB -0.258 32.214 32.500 -0.047 0.000 0.846 213 K HN 0.675 nan 8.250 nan 0.000 0.518 214 T N 0.859 115.384 114.554 -0.048 0.000 2.991 214 T HA 0.390 4.739 4.350 -0.003 0.000 0.303 214 T C -2.939 171.737 174.700 -0.040 0.000 1.015 214 T CA -2.138 59.936 62.100 -0.043 0.000 1.007 214 T CB 1.696 70.535 68.868 -0.047 0.000 1.034 214 T HN -0.233 nan 8.240 nan 0.000 0.446 215 P HA 0.114 nan 4.420 nan 0.000 0.272 215 P C -0.495 176.799 177.300 -0.009 0.000 1.210 215 P CA -0.055 63.033 63.100 -0.021 0.000 0.789 215 P CB 0.395 32.085 31.700 -0.017 0.000 0.849 216 L N 1.396 122.626 121.223 0.011 0.000 2.365 216 L HA 0.568 4.906 4.340 -0.003 0.000 0.267 216 L C 0.662 177.531 176.870 -0.002 0.000 1.033 216 L CA -0.506 54.353 54.840 0.031 0.000 0.802 216 L CB 0.959 43.056 42.059 0.064 0.000 1.267 216 L HN 0.472 nan 8.230 nan 0.000 0.457 217 N N -1.846 116.879 118.700 0.042 0.000 3.308 217 N HA 0.262 5.000 4.740 -0.003 0.000 0.276 217 N C -1.315 174.227 175.510 0.053 0.000 1.533 217 N CA -0.683 52.342 53.050 -0.042 0.000 0.878 217 N CB 1.337 39.829 38.487 0.009 0.000 1.566 217 N HN 0.591 nan 8.380 nan 0.000 0.546 218 H N 0.646 119.737 119.070 0.036 0.000 2.597 218 H HA 0.135 4.690 4.556 -0.002 0.000 0.370 218 H C 0.210 175.531 175.328 -0.012 0.000 1.281 218 H CA -0.169 55.855 56.048 -0.040 0.000 1.422 218 H CB 0.990 30.732 29.762 -0.033 0.000 1.524 218 H HN 0.269 nan 8.280 nan 0.000 0.607 219 K N 1.032 121.372 120.400 -0.101 0.000 2.350 219 K HA 0.100 4.418 4.320 -0.003 0.000 0.279 219 K C -0.785 175.848 176.600 0.055 0.000 1.027 219 K CA -0.019 56.130 56.287 -0.229 0.000 0.969 219 K CB 0.572 32.727 32.500 -0.575 0.000 0.954 219 K HN 0.460 nan 8.250 nan 0.000 0.474 220 S N 3.404 119.233 115.700 0.215 0.000 2.571 220 S HA 0.388 4.857 4.470 -0.003 0.000 0.238 220 S C 0.203 174.912 174.600 0.183 0.000 1.153 220 S CA 0.115 58.410 58.200 0.158 0.000 1.141 220 S CB 0.242 63.529 63.200 0.146 0.000 1.133 220 S HN 1.108 nan 8.310 nan 0.000 0.464 221 G N 4.368 113.249 108.800 0.135 0.000 2.684 221 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.332 221 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.332 221 G C 0.410 175.493 174.900 0.304 0.000 1.306 221 G CA 0.774 45.968 45.100 0.156 0.000 1.002 221 G HN 0.688 nan 8.290 nan 0.000 0.545 222 Q N 1.915 121.872 119.800 0.262 0.000 2.322 222 Q HA 0.169 4.508 4.340 -0.003 0.000 0.203 222 Q C 0.488 176.573 176.000 0.141 0.000 0.923 222 Q CA 0.386 56.364 55.803 0.292 0.000 0.949 222 Q CB 0.042 28.861 28.738 0.136 0.000 1.039 222 Q HN 0.528 nan 8.270 nan 0.000 0.496 223 N N 0.045 118.900 118.700 0.258 0.000 2.577 223 N HA 0.419 5.158 4.740 -0.003 0.000 0.285 223 N C -0.351 175.325 175.510 0.277 0.000 1.309 223 N CA -0.651 52.456 53.050 0.095 0.000 0.798 223 N CB 1.017 39.543 38.487 0.065 0.000 1.463 223 N HN -0.011 nan 8.380 nan 0.000 0.518 224 M N 1.259 120.933 119.600 0.123 0.000 2.217 224 M HA 0.337 4.816 4.480 -0.003 0.000 0.354 224 M C 0.735 177.143 176.300 0.180 0.000 1.225 224 M CA -0.342 55.093 55.300 0.226 0.000 1.137 224 M CB 0.866 33.508 32.600 0.070 0.000 1.576 224 M HN 0.585 nan 8.290 nan 0.000 0.461 225 A N 2.195 125.135 122.820 0.200 0.000 2.346 225 A HA 0.404 4.722 4.320 -0.003 0.000 0.255 225 A C 0.083 177.714 177.584 0.078 0.000 1.113 225 A CA -0.171 51.946 52.037 0.132 0.000 0.798 225 A CB 0.211 19.299 19.000 0.146 0.000 1.073 225 A HN 0.775 nan 8.150 nan 0.000 0.502 226 T N 0.571 115.160 114.554 0.059 0.000 3.317 226 T HA 0.609 4.958 4.350 -0.003 0.000 0.361 226 T C 0.069 174.787 174.700 0.030 0.000 1.499 226 T CA 0.318 62.439 62.100 0.035 0.000 1.529 226 T CB 0.357 69.243 68.868 0.030 0.000 0.997 226 T HN 1.429 nan 8.240 nan 0.000 0.624 227 G N 0.891 109.704 108.800 0.022 0.000 2.490 227 G HA2 0.654 4.612 3.960 -0.003 0.000 0.308 227 G HA3 0.654 4.612 3.960 -0.003 0.000 0.308 227 G C -1.283 173.619 174.900 0.004 0.000 1.286 227 G CA -0.405 44.708 45.100 0.022 0.000 0.825 227 G HN 0.589 nan 8.290 nan 0.000 0.479 228 A N -0.248 122.583 122.820 0.018 0.000 2.520 228 A HA 0.542 4.860 4.320 -0.003 0.000 0.245 228 A C 0.430 178.008 177.584 -0.010 0.000 1.072 228 A CA 0.005 52.049 52.037 0.010 0.000 0.761 228 A CB -0.352 18.668 19.000 0.032 0.000 1.004 228 A HN 0.605 nan 8.150 nan 0.000 0.499 229 I N 2.452 122.979 120.570 -0.071 0.000 2.416 229 I HA 0.083 4.252 4.170 -0.003 0.000 0.288 229 I C 0.372 176.513 176.117 0.040 0.000 1.051 229 I CA 0.170 61.350 61.300 -0.200 0.000 1.375 229 I CB 0.904 38.757 38.000 -0.245 0.000 1.407 229 I HN 0.548 nan 8.210 nan 0.000 0.516 230 T N 5.941 120.685 114.554 0.316 0.000 2.723 230 T HA 0.138 4.487 4.350 -0.003 0.000 0.297 230 T C 0.269 175.161 174.700 0.320 0.000 0.925 230 T CA -0.155 62.134 62.100 0.316 0.000 1.030 230 T CB -0.323 68.726 68.868 0.302 0.000 0.905 230 T HN 0.687 nan 8.240 nan 0.000 0.502 231 N N 1.474 120.298 118.700 0.207 0.000 2.746 231 N HA -0.209 4.529 4.740 -0.003 0.000 0.250 231 N C 1.120 176.809 175.510 0.299 0.000 1.055 231 N CA 0.516 53.684 53.050 0.198 0.000 0.699 231 N CB -0.881 37.693 38.487 0.145 0.000 0.919 231 N HN 0.766 nan 8.380 nan 0.000 0.548 232 A N 0.457 123.415 122.820 0.229 0.000 1.883 232 A HA -0.248 4.071 4.320 -0.003 0.000 0.217 232 A C 2.050 179.756 177.584 0.203 0.000 1.186 232 A CA 1.654 53.825 52.037 0.223 0.000 0.624 232 A CB -0.231 18.812 19.000 0.071 0.000 0.822 232 A HN 0.442 nan 8.150 nan 0.000 0.444 233 K N -1.108 119.339 120.400 0.079 0.000 2.077 233 K HA -0.238 4.080 4.320 -0.003 0.000 0.213 233 K C 2.036 178.615 176.600 -0.035 0.000 1.051 233 K CA 1.550 57.815 56.287 -0.036 0.000 0.929 233 K CB -0.798 31.723 32.500 0.035 0.000 0.715 233 K HN 0.540 nan 8.250 nan 0.000 0.451 234 G N 0.041 108.858 108.800 0.029 0.000 2.532 234 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.222 234 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.222 234 G C 1.114 175.900 174.900 -0.189 0.000 1.102 234 G CA 0.755 45.799 45.100 -0.093 0.000 0.742 234 G HN 0.218 nan 8.290 nan 0.000 0.577 235 F N -0.120 119.786 119.950 -0.073 0.000 2.754 235 F HA 0.402 4.928 4.527 -0.002 0.000 0.297 235 F C 1.459 177.212 175.800 -0.079 0.000 1.122 235 F CA -0.173 57.792 58.000 -0.059 0.000 1.400 235 F CB 0.046 39.009 39.000 -0.062 0.000 1.117 235 F HN -0.057 nan 8.300 nan 0.000 0.587 236 M N 2.500 122.035 119.600 -0.109 0.000 2.240 236 M HA 0.174 4.652 4.480 -0.003 0.000 0.333 236 M C -2.320 173.928 176.300 -0.087 0.000 1.110 236 M CA -2.461 52.608 55.300 -0.385 0.000 1.173 236 M CB -0.320 31.600 32.600 -1.134 0.000 1.458 236 M HN -0.218 nan 8.290 nan 0.000 0.458 237 P HA 0.032 nan 4.420 nan 0.000 0.275 237 P C -0.128 177.315 177.300 0.237 0.000 1.276 237 P CA -0.090 62.867 63.100 -0.237 0.000 0.782 237 P CB 0.191 31.465 31.700 -0.711 0.000 0.851 238 S N 3.387 119.288 115.700 0.335 0.000 2.810 238 S HA -0.075 4.394 4.470 -0.003 0.000 0.329 238 S C 1.626 176.363 174.600 0.228 0.000 1.231 238 S CA 0.638 59.000 58.200 0.270 0.000 1.042 238 S CB -0.335 62.953 63.200 0.147 0.000 0.756 238 S HN 0.600 nan 8.310 nan 0.000 0.504 239 T N 2.302 116.983 114.554 0.211 0.000 3.023 239 T HA -0.044 4.305 4.350 -0.003 0.000 0.266 239 T C 1.744 176.468 174.700 0.039 0.000 1.093 239 T CA 1.285 63.465 62.100 0.133 0.000 1.129 239 T CB -0.635 68.320 68.868 0.144 0.000 0.899 239 T HN 0.649 nan 8.240 nan 0.000 0.491 240 T N 2.004 116.565 114.554 0.012 0.000 2.812 240 T HA 0.192 4.540 4.350 -0.003 0.000 0.264 240 T C 2.434 177.048 174.700 -0.144 0.000 1.042 240 T CA 1.138 63.214 62.100 -0.040 0.000 1.140 240 T CB -0.561 68.293 68.868 -0.023 0.000 0.870 240 T HN 0.580 nan 8.240 nan 0.000 0.445 241 A N 0.286 122.934 122.820 -0.287 0.000 1.935 241 A HA 0.185 4.504 4.320 -0.003 0.000 0.214 241 A C 0.204 177.277 177.584 -0.852 0.000 1.178 241 A CA 0.518 52.181 52.037 -0.624 0.000 0.640 241 A CB -0.212 18.241 19.000 -0.912 0.000 0.825 241 A HN 0.596 nan 8.150 nan 0.000 0.447 242 Y N 0.374 120.642 120.300 -0.053 0.000 2.526 242 Y HA 0.413 4.962 4.550 -0.002 0.000 0.328 242 Y C -2.617 173.170 175.900 -0.187 0.000 0.995 242 Y CA -2.909 55.106 58.100 -0.142 0.000 1.304 242 Y CB 1.320 39.664 38.460 -0.194 0.000 1.096 242 Y HN 0.143 nan 8.280 nan 0.000 0.499 243 P HA 0.317 nan 4.420 nan 0.000 0.284 243 P C -0.973 176.207 177.300 -0.200 0.000 1.292 243 P CA -0.410 62.646 63.100 -0.073 0.000 0.800 243 P CB 1.572 33.265 31.700 -0.012 0.000 1.188 244 F N -0.553 119.388 119.950 -0.015 0.000 2.450 244 F HA 0.296 4.822 4.527 -0.003 0.000 0.332 244 F C 1.248 177.043 175.800 -0.009 0.000 1.093 244 F CA -0.191 57.800 58.000 -0.014 0.000 1.003 244 F CB 0.499 39.485 39.000 -0.023 0.000 1.151 244 F HN 0.318 nan 8.300 nan 0.000 0.474 245 N N 1.461 120.272 118.700 0.185 0.000 2.701 245 N HA -0.249 4.489 4.740 -0.003 0.000 0.250 245 N C -0.943 174.609 175.510 0.070 0.000 1.046 245 N CA 0.887 54.003 53.050 0.111 0.000 0.733 245 N CB -0.987 37.566 38.487 0.110 0.000 0.973 245 N HN 0.537 nan 8.380 nan 0.000 0.541 246 D N 0.237 120.666 120.400 0.048 0.000 2.472 246 D HA 0.264 4.903 4.640 -0.003 0.000 0.234 246 D C 0.756 177.073 176.300 0.030 0.000 1.088 246 D CA -0.568 53.453 54.000 0.034 0.000 0.882 246 D CB 0.262 41.076 40.800 0.024 0.000 1.037 246 D HN -0.054 nan 8.370 nan 0.000 0.520 247 N N 0.569 119.290 118.700 0.035 0.000 2.443 247 N HA -0.149 4.589 4.740 -0.003 0.000 0.184 247 N C 1.710 177.243 175.510 0.039 0.000 1.037 247 N CA 0.857 53.931 53.050 0.040 0.000 0.896 247 N CB 0.122 38.632 38.487 0.039 0.000 0.959 247 N HN 0.404 nan 8.380 nan 0.000 0.442 248 S N -0.503 115.216 115.700 0.031 0.000 2.496 248 S HA 0.102 4.570 4.470 -0.003 0.000 0.224 248 S C 1.411 176.029 174.600 0.030 0.000 0.996 248 S CA 0.280 58.497 58.200 0.028 0.000 0.927 248 S CB 0.180 63.392 63.200 0.021 0.000 0.774 248 S HN 0.219 nan 8.310 nan 0.000 0.524 249 R N 0.418 120.935 120.500 0.028 0.000 2.535 249 R HA 0.300 4.639 4.340 -0.003 0.000 0.323 249 R C 1.688 178.009 176.300 0.035 0.000 0.979 249 R CA 0.303 56.418 56.100 0.026 0.000 1.120 249 R CB 0.063 30.366 30.300 0.005 0.000 1.306 249 R HN 0.629 nan 8.270 nan 0.000 0.540 250 E N 2.658 122.888 120.200 0.049 0.000 2.086 250 E HA -0.293 4.056 4.350 -0.003 0.000 0.205 250 E C 1.025 177.712 176.600 0.146 0.000 1.027 250 E CA 1.776 58.218 56.400 0.070 0.000 0.830 250 E CB 0.100 29.872 29.700 0.119 0.000 0.751 250 E HN 0.174 nan 8.360 nan 0.000 0.456 251 K N 0.150 120.670 120.400 0.200 0.000 2.173 251 K HA -0.215 4.104 4.320 -0.003 0.000 0.207 251 K C 1.954 178.720 176.600 0.275 0.000 1.046 251 K CA 1.853 58.313 56.287 0.288 0.000 0.929 251 K CB -0.184 32.416 32.500 0.167 0.000 0.720 251 K HN 0.377 nan 8.250 nan 0.000 0.453 252 E N 0.369 120.655 120.200 0.144 0.000 2.516 252 E HA -0.091 4.258 4.350 -0.003 0.000 0.199 252 E C 0.606 177.281 176.600 0.126 0.000 1.069 252 E CA 0.465 56.943 56.400 0.129 0.000 0.876 252 E CB -0.080 29.660 29.700 0.067 0.000 0.843 252 E HN 0.365 nan 8.360 nan 0.000 0.530 253 N N -0.454 118.200 118.700 -0.077 0.000 2.322 253 N HA 0.048 4.786 4.740 -0.003 0.000 0.194 253 N C -0.951 174.194 175.510 -0.608 0.000 1.126 253 N CA 0.140 52.986 53.050 -0.339 0.000 0.845 253 N CB 0.357 38.497 38.487 -0.579 0.000 0.976 253 N HN 0.102 nan 8.380 nan 0.000 0.475 254 Y N 0.127 120.408 120.300 -0.031 0.000 2.468 254 Y HA 0.535 5.083 4.550 -0.003 0.000 0.342 254 Y C -0.140 175.669 175.900 -0.153 0.000 1.021 254 Y CA -1.165 56.837 58.100 -0.164 0.000 1.079 254 Y CB 1.548 39.973 38.460 -0.059 0.000 1.226 254 Y HN -0.199 nan 8.280 nan 0.000 0.460 255 I N 2.922 123.337 120.570 -0.258 0.000 2.582 255 I HA 0.357 4.525 4.170 -0.003 0.000 0.292 255 I C -1.152 174.713 176.117 -0.421 0.000 1.066 255 I CA -1.581 59.619 61.300 -0.168 0.000 1.053 255 I CB 1.466 39.318 38.000 -0.246 0.000 1.241 255 I HN 0.589 nan 8.210 nan 0.000 0.421 256 Y N 2.687 123.005 120.300 0.030 0.000 2.602 256 Y HA 0.881 5.430 4.550 -0.002 0.000 0.342 256 Y C 0.745 176.723 175.900 0.129 0.000 1.029 256 Y CA -0.656 57.435 58.100 -0.015 0.000 1.080 256 Y CB 2.440 40.876 38.460 -0.040 0.000 1.284 256 Y HN 0.774 nan 8.280 nan 0.000 0.485 257 G N -0.517 108.374 108.800 0.151 0.000 2.348 257 G HA2 0.491 4.450 3.960 -0.003 0.000 0.296 257 G HA3 0.491 4.450 3.960 -0.003 0.000 0.296 257 G C -1.707 173.161 174.900 -0.053 0.000 1.258 257 G CA -0.866 44.380 45.100 0.243 0.000 0.868 257 G HN 0.447 nan 8.290 nan 0.000 0.488 258 T N -0.148 114.452 114.554 0.076 0.000 2.861 258 T HA 0.595 4.943 4.350 -0.003 0.000 0.287 258 T C 0.004 174.684 174.700 -0.033 0.000 1.003 258 T CA -0.013 62.014 62.100 -0.122 0.000 0.977 258 T CB 0.778 69.536 68.868 -0.184 0.000 0.996 258 T HN 1.415 nan 8.240 nan 0.000 0.448 259 C N 1.687 120.910 119.300 -0.128 0.000 2.668 259 C HA 0.920 5.378 4.460 -0.003 0.000 0.355 259 C C -1.482 173.387 174.990 -0.202 0.000 1.277 259 C CA -1.076 57.970 59.018 0.047 0.000 1.787 259 C CB 0.142 28.069 27.740 0.310 0.000 2.233 259 C HN 0.818 nan 8.230 nan 0.000 0.495 260 Y N -0.163 120.257 120.300 0.200 0.000 2.338 260 Y HA 0.461 5.010 4.550 -0.003 0.000 0.333 260 Y C -0.348 175.670 175.900 0.198 0.000 0.968 260 Y CA -0.550 57.653 58.100 0.171 0.000 1.123 260 Y CB 0.988 39.510 38.460 0.103 0.000 1.165 260 Y HN 0.821 nan 8.280 nan 0.000 0.452 261 Y N 3.217 123.658 120.300 0.235 0.000 2.393 261 Y HA 0.281 4.830 4.550 -0.003 0.000 0.338 261 Y C 0.507 176.486 175.900 0.131 0.000 1.029 261 Y CA -0.503 57.679 58.100 0.137 0.000 1.239 261 Y CB 0.954 39.423 38.460 0.015 0.000 1.170 261 Y HN 0.615 nan 8.280 nan 0.000 0.515 262 T N 6.467 120.694 114.554 -0.545 0.000 2.794 262 T HA 0.651 4.999 4.350 -0.003 0.000 0.304 262 T C 0.234 174.417 174.700 -0.862 0.000 0.973 262 T CA -0.467 61.351 62.100 -0.471 0.000 0.972 262 T CB -0.712 68.016 68.868 -0.233 0.000 0.952 262 T HN 0.913 nan 8.240 nan 0.000 0.509 263 A N 4.094 126.553 122.820 -0.601 0.000 2.366 263 A HA 0.439 4.758 4.320 -0.003 0.000 0.250 263 A C 1.921 179.411 177.584 -0.158 0.000 1.099 263 A CA 0.157 52.010 52.037 -0.306 0.000 0.794 263 A CB -0.273 18.755 19.000 0.046 0.000 1.056 263 A HN 0.959 nan 8.150 nan 0.000 0.499 264 S N 0.089 115.760 115.700 -0.048 0.000 2.359 264 S HA -0.214 4.254 4.470 -0.003 0.000 0.222 264 S C 1.338 175.919 174.600 -0.031 0.000 1.038 264 S CA 2.141 60.322 58.200 -0.031 0.000 1.051 264 S CB -0.728 62.472 63.200 -0.000 0.000 0.944 264 S HN 0.894 nan 8.310 nan 0.000 0.433 265 D N 0.146 120.536 120.400 -0.016 0.000 2.368 265 D HA -0.016 4.622 4.640 -0.003 0.000 0.250 265 D C 0.754 177.043 176.300 -0.019 0.000 1.142 265 D CA 0.213 54.206 54.000 -0.012 0.000 0.925 265 D CB -0.735 40.066 40.800 0.001 0.000 0.896 265 D HN 0.523 nan 8.370 nan 0.000 0.525 266 R N -1.829 118.647 120.500 -0.039 0.000 3.994 266 R HA -0.154 4.185 4.340 -0.003 0.000 0.403 266 R C -0.220 176.058 176.300 -0.037 0.000 1.126 266 R CA 1.328 57.398 56.100 -0.050 0.000 1.143 266 R CB -2.737 27.541 30.300 -0.038 0.000 1.695 266 R HN 0.487 nan 8.270 nan 0.000 0.555 267 T N -0.976 113.571 114.554 -0.011 0.000 2.899 267 T HA 0.567 4.916 4.350 -0.003 0.000 0.295 267 T C 0.475 175.200 174.700 0.041 0.000 1.033 267 T CA -0.221 61.892 62.100 0.022 0.000 1.084 267 T CB 1.768 70.673 68.868 0.060 0.000 0.979 267 T HN 0.306 nan 8.240 nan 0.000 0.532 268 A N 2.005 124.862 122.820 0.062 0.000 2.279 268 A HA 0.537 4.855 4.320 -0.003 0.000 0.306 268 A C -0.636 177.116 177.584 0.279 0.000 1.300 268 A CA -0.672 51.438 52.037 0.122 0.000 0.925 268 A CB -0.527 18.467 19.000 -0.011 0.000 1.152 268 A HN 0.799 nan 8.150 nan 0.000 0.544 269 F N 6.878 126.929 119.950 0.169 0.000 2.371 269 F HA 0.444 4.970 4.527 -0.002 0.000 0.363 269 F C -1.963 173.921 175.800 0.140 0.000 1.122 269 F CA -2.423 55.657 58.000 0.132 0.000 1.129 269 F CB 1.414 40.476 39.000 0.104 0.000 1.173 269 F HN 0.383 nan 8.300 nan 0.000 0.489 270 P HA 0.201 nan 4.420 nan 0.000 0.276 270 P C -0.760 176.341 177.300 -0.333 0.000 1.230 270 P CA 0.153 63.029 63.100 -0.374 0.000 0.776 270 P CB 1.575 33.080 31.700 -0.324 0.000 0.888 271 I N 2.703 123.178 120.570 -0.160 0.000 2.465 271 I HA 0.247 4.415 4.170 -0.003 0.000 0.291 271 I C 0.003 176.111 176.117 -0.015 0.000 1.014 271 I CA -0.852 60.510 61.300 0.104 0.000 1.093 271 I CB 1.878 40.096 38.000 0.364 0.000 1.267 271 I HN 0.133 nan 8.210 nan 0.000 0.431 272 D N 6.990 127.387 120.400 -0.003 0.000 2.304 272 D HA 0.466 5.104 4.640 -0.003 0.000 0.250 272 D C -0.256 175.899 176.300 -0.242 0.000 1.107 272 D CA 0.265 54.197 54.000 -0.114 0.000 0.885 272 D CB 1.645 42.402 40.800 -0.071 0.000 1.192 272 D HN 0.251 nan 8.370 nan 0.000 0.436 273 I N 1.273 121.602 120.570 -0.401 0.000 2.436 273 I HA 0.195 4.364 4.170 -0.003 0.000 0.289 273 I C -0.288 175.502 176.117 -0.545 0.000 1.010 273 I CA -0.558 60.321 61.300 -0.703 0.000 1.098 273 I CB 1.640 38.878 38.000 -1.270 0.000 1.266 273 I HN 0.072 nan 8.210 nan 0.000 0.434 274 S N 4.965 120.334 115.700 -0.552 0.000 2.503 274 S HA 0.716 5.185 4.470 -0.003 0.000 0.301 274 S C -0.535 173.702 174.600 -0.605 0.000 1.087 274 S CA -0.666 57.194 58.200 -0.566 0.000 1.042 274 S CB 2.509 65.483 63.200 -0.376 0.000 1.043 274 S HN 0.302 nan 8.310 nan 0.000 0.489 275 V N 3.535 123.065 119.914 -0.639 0.000 2.577 275 V HA 0.480 4.599 4.120 -0.003 0.000 0.303 275 V C -0.643 175.196 176.094 -0.425 0.000 1.042 275 V CA -0.502 61.466 62.300 -0.553 0.000 0.872 275 V CB 1.809 33.181 31.823 -0.752 0.000 0.998 275 V HN 0.927 nan 8.190 nan 0.000 0.423 276 M N 5.894 125.286 119.600 -0.347 0.000 2.114 276 M HA 0.577 5.055 4.480 -0.003 0.000 0.332 276 M C -1.553 174.510 176.300 -0.396 0.000 1.014 276 M CA -0.596 54.480 55.300 -0.373 0.000 0.956 276 M CB 1.145 33.596 32.600 -0.247 0.000 1.551 276 M HN 0.543 nan 8.290 nan 0.000 0.427 277 L N 6.131 127.065 121.223 -0.481 0.000 2.260 277 L HA 0.281 4.620 4.340 -0.003 0.000 0.289 277 L C 0.682 177.299 176.870 -0.421 0.000 1.057 277 L CA -0.446 54.103 54.840 -0.485 0.000 0.811 277 L CB 0.622 42.221 42.059 -0.765 0.000 1.184 277 L HN 0.857 nan 8.230 nan 0.000 0.429 278 N N 3.248 121.734 118.700 -0.357 0.000 2.903 278 N HA -0.312 4.426 4.740 -0.003 0.000 0.296 278 N C 0.790 175.707 175.510 -0.988 0.000 1.037 278 N CA 0.518 53.266 53.050 -0.503 0.000 0.841 278 N CB -0.177 38.092 38.487 -0.363 0.000 0.958 278 N HN 0.758 nan 8.380 nan 0.000 0.605 279 R N 0.736 120.905 120.500 -0.551 0.000 2.123 279 R HA 0.116 4.455 4.340 -0.003 0.000 0.209 279 R C -0.040 176.187 176.300 -0.123 0.000 1.078 279 R CA 0.325 56.165 56.100 -0.433 0.000 1.028 279 R CB 0.377 30.507 30.300 -0.284 0.000 0.939 279 R HN 0.219 nan 8.270 nan 0.000 0.463 280 R N 0.805 121.351 120.500 0.075 0.000 2.437 280 R HA 0.435 4.774 4.340 -0.003 0.000 0.310 280 R C -1.077 175.497 176.300 0.458 0.000 0.955 280 R CA -0.591 55.674 56.100 0.275 0.000 0.851 280 R CB 1.728 32.125 30.300 0.163 0.000 1.161 280 R HN 0.261 nan 8.270 nan 0.000 0.446 281 A N 3.268 126.357 122.820 0.450 0.000 2.302 281 A HA 0.360 4.678 4.320 -0.003 0.000 0.285 281 A C 0.951 178.613 177.584 0.128 0.000 1.105 281 A CA -0.414 51.785 52.037 0.270 0.000 0.816 281 A CB 0.449 19.357 19.000 -0.154 0.000 1.067 281 A HN 0.622 nan 8.150 nan 0.000 0.489 282 I N 0.572 121.168 120.570 0.044 0.000 3.427 282 I HA 0.062 4.230 4.170 -0.003 0.000 0.288 282 I C 0.420 176.461 176.117 -0.126 0.000 1.249 282 I CA 1.092 62.325 61.300 -0.111 0.000 1.421 282 I CB -1.271 36.468 38.000 -0.436 0.000 1.086 282 I HN 0.958 nan 8.210 nan 0.000 0.448 283 N N -1.125 117.510 118.700 -0.108 0.000 3.411 283 N HA -0.062 4.677 4.740 -0.003 0.000 0.312 283 N C -0.208 175.247 175.510 -0.092 0.000 1.454 283 N CA -0.070 52.922 53.050 -0.096 0.000 0.863 283 N CB -0.193 38.231 38.487 -0.105 0.000 1.747 283 N HN -0.193 nan 8.380 nan 0.000 0.474 284 D N -1.235 119.118 120.400 -0.078 0.000 2.378 284 D HA -0.005 4.634 4.640 -0.003 0.000 0.227 284 D C 0.368 176.630 176.300 -0.062 0.000 1.012 284 D CA 0.891 54.846 54.000 -0.074 0.000 0.905 284 D CB 0.054 40.820 40.800 -0.057 0.000 0.895 284 D HN 0.516 nan 8.370 nan 0.000 0.532 285 E N 0.125 120.292 120.200 -0.055 0.000 2.290 285 E HA -0.005 4.344 4.350 -0.003 0.000 0.199 285 E C 0.565 177.173 176.600 0.015 0.000 0.912 285 E CA 0.595 56.983 56.400 -0.021 0.000 0.924 285 E CB -0.046 29.642 29.700 -0.020 0.000 0.901 285 E HN 0.409 nan 8.360 nan 0.000 0.487 286 T N 0.305 114.864 114.554 0.008 0.000 2.825 286 T HA 0.184 4.533 4.350 -0.003 0.000 0.270 286 T C 0.909 175.639 174.700 0.050 0.000 0.919 286 T CA -0.058 62.115 62.100 0.122 0.000 1.159 286 T CB 0.580 69.554 68.868 0.178 0.000 0.889 286 T HN -0.255 nan 8.240 nan 0.000 0.565 287 S N 2.593 118.355 115.700 0.103 0.000 2.478 287 S HA 0.215 4.684 4.470 -0.003 0.000 0.222 287 S C -0.385 174.080 174.600 -0.224 0.000 1.008 287 S CA 0.123 58.248 58.200 -0.125 0.000 0.928 287 S CB -0.191 62.982 63.200 -0.044 0.000 0.781 287 S HN 0.832 nan 8.310 nan 0.000 0.518 288 Y N -0.974 119.553 120.300 0.379 0.000 2.597 288 Y HA 0.553 5.101 4.550 -0.003 0.000 0.340 288 Y C -0.551 175.621 175.900 0.454 0.000 1.097 288 Y CA -1.454 56.900 58.100 0.423 0.000 1.037 288 Y CB 1.257 39.841 38.460 0.207 0.000 1.305 288 Y HN -0.085 nan 8.280 nan 0.000 0.463 289 C N 2.279 121.828 119.300 0.414 0.000 2.880 289 C HA 0.738 5.196 4.460 -0.003 0.000 0.320 289 C C -0.865 174.116 174.990 -0.016 0.000 1.176 289 C CA -1.045 58.068 59.018 0.160 0.000 1.390 289 C CB 1.156 28.947 27.740 0.085 0.000 1.846 289 C HN 0.669 nan 8.230 nan 0.000 0.478 290 I N 2.264 122.798 120.570 -0.059 0.000 2.497 290 I HA 0.418 4.586 4.170 -0.003 0.000 0.284 290 I C -0.555 175.477 176.117 -0.143 0.000 1.060 290 I CA -0.341 60.915 61.300 -0.073 0.000 1.071 290 I CB 1.257 39.320 38.000 0.105 0.000 1.216 290 I HN 0.630 nan 8.210 nan 0.000 0.442 291 R N 7.026 127.410 120.500 -0.192 0.000 2.320 291 R HA 0.584 4.922 4.340 -0.003 0.000 0.319 291 R C -0.820 175.351 176.300 -0.216 0.000 0.969 291 R CA -0.745 55.245 56.100 -0.184 0.000 0.857 291 R CB 1.693 31.890 30.300 -0.171 0.000 1.160 291 R HN 0.414 nan 8.270 nan 0.000 0.491 292 I N 1.576 122.028 120.570 -0.197 0.000 2.428 292 I HA 0.319 4.487 4.170 -0.003 0.000 0.296 292 I C 0.548 176.387 176.117 -0.463 0.000 0.985 292 I CA -0.369 60.678 61.300 -0.423 0.000 1.260 292 I CB 1.580 39.286 38.000 -0.490 0.000 1.389 292 I HN 0.438 nan 8.210 nan 0.000 0.484 293 T N 5.798 119.962 114.554 -0.650 0.000 3.050 293 T HA 0.344 4.693 4.350 -0.003 0.000 0.310 293 T C -1.103 173.226 174.700 -0.619 0.000 0.978 293 T CA -0.442 61.377 62.100 -0.468 0.000 1.013 293 T CB 0.531 69.243 68.868 -0.260 0.000 1.000 293 T HN 0.447 nan 8.240 nan 0.000 0.447 294 W N 3.829 124.796 121.300 -0.554 0.000 2.313 294 W HA 0.591 5.250 4.660 -0.002 0.000 0.328 294 W C 0.447 176.624 176.519 -0.570 0.000 1.197 294 W CA -0.574 56.415 57.345 -0.593 0.000 1.235 294 W CB 1.538 30.497 29.460 -0.834 0.000 1.158 294 W HN 0.880 nan 8.180 nan 0.000 0.578 295 S N 1.687 117.332 115.700 -0.092 0.000 2.567 295 S HA 0.715 5.183 4.470 -0.003 0.000 0.270 295 S C -1.652 173.031 174.600 0.139 0.000 1.152 295 S CA -0.993 57.132 58.200 -0.124 0.000 0.835 295 S CB 2.067 65.175 63.200 -0.153 0.000 1.115 295 S HN 0.556 nan 8.310 nan 0.000 0.459 296 W N 0.560 121.884 121.300 0.040 0.000 3.419 296 W HA 0.787 5.445 4.660 -0.003 0.000 0.298 296 W C -1.932 174.640 176.519 0.088 0.000 1.260 296 W CA -0.721 56.666 57.345 0.069 0.000 1.199 296 W CB 0.687 30.273 29.460 0.211 0.000 1.349 296 W HN 0.923 nan 8.180 nan 0.000 0.557 297 N N 2.056 120.965 118.700 0.348 0.000 2.793 297 N HA 0.436 5.174 4.740 -0.003 0.000 0.251 297 N C -1.066 174.570 175.510 0.211 0.000 1.308 297 N CA 0.147 53.342 53.050 0.241 0.000 0.781 297 N CB 1.046 39.590 38.487 0.095 0.000 1.439 297 N HN 0.692 nan 8.380 nan 0.000 0.562 298 T N -1.798 112.922 114.554 0.277 0.000 2.768 298 T HA 0.590 4.938 4.350 -0.003 0.000 0.268 298 T C 1.309 176.101 174.700 0.153 0.000 0.969 298 T CA -0.255 61.955 62.100 0.182 0.000 1.008 298 T CB 0.726 69.707 68.868 0.190 0.000 1.371 298 T HN 0.159 nan 8.240 nan 0.000 0.587 299 G N -0.461 108.409 108.800 0.117 0.000 2.430 299 G HA2 0.164 4.123 3.960 -0.003 0.000 0.216 299 G HA3 0.164 4.123 3.960 -0.003 0.000 0.216 299 G C 0.011 174.968 174.900 0.095 0.000 1.146 299 G CA 0.338 45.491 45.100 0.089 0.000 0.793 299 G HN 0.737 nan 8.290 nan 0.000 0.537 300 D N -0.472 120.003 120.400 0.124 0.000 2.575 300 D HA 0.531 5.169 4.640 -0.003 0.000 0.236 300 D C -0.324 176.045 176.300 0.116 0.000 1.075 300 D CA -0.397 53.663 54.000 0.099 0.000 0.860 300 D CB 2.161 43.006 40.800 0.074 0.000 1.475 300 D HN 0.142 nan 8.370 nan 0.000 0.474 301 A N 1.975 124.820 122.820 0.041 0.000 2.407 301 A HA 0.341 4.660 4.320 -0.003 0.000 0.248 301 A C -1.400 176.013 177.584 -0.287 0.000 1.082 301 A CA -0.841 51.169 52.037 -0.045 0.000 0.785 301 A CB 0.120 19.115 19.000 -0.009 0.000 1.020 301 A HN 0.375 nan 8.150 nan 0.000 0.489 302 P HA 0.007 nan 4.420 nan 0.000 0.239 302 P C -0.063 176.962 177.300 -0.459 0.000 1.184 302 P CA 1.111 63.563 63.100 -1.080 0.000 0.760 302 P CB 0.317 30.639 31.700 -2.297 0.000 0.884 303 E N -0.990 119.029 120.200 -0.301 0.000 2.449 303 E HA 0.444 4.792 4.350 -0.003 0.000 0.278 303 E C -1.002 175.548 176.600 -0.083 0.000 1.059 303 E CA -0.785 55.529 56.400 -0.143 0.000 0.854 303 E CB 2.528 32.145 29.700 -0.138 0.000 1.465 303 E HN -0.209 nan 8.360 nan 0.000 0.462 304 V N -1.194 118.692 119.914 -0.046 0.000 2.888 304 V HA 0.256 4.375 4.120 -0.003 0.000 0.309 304 V C 1.329 177.412 176.094 -0.018 0.000 1.114 304 V CA -0.612 61.671 62.300 -0.030 0.000 0.940 304 V CB 1.473 33.282 31.823 -0.023 0.000 1.021 304 V HN 0.789 nan 8.190 nan 0.000 0.426 305 Q N 2.151 121.943 119.800 -0.013 0.000 2.135 305 Q HA -0.377 3.961 4.340 -0.003 0.000 0.218 305 Q C 1.649 177.646 176.000 -0.005 0.000 1.058 305 Q CA 3.401 59.200 55.803 -0.006 0.000 0.926 305 Q CB -1.655 27.079 28.738 -0.006 0.000 1.065 305 Q HN 1.267 nan 8.270 nan 0.000 0.433 306 T N -2.183 112.368 114.554 -0.006 0.000 3.007 306 T HA -0.032 4.317 4.350 -0.003 0.000 0.270 306 T C 1.870 176.569 174.700 -0.003 0.000 1.107 306 T CA 1.136 63.234 62.100 -0.004 0.000 1.118 306 T CB -0.243 68.623 68.868 -0.004 0.000 0.889 306 T HN 0.563 nan 8.240 nan 0.000 0.506 307 S N 0.761 116.458 115.700 -0.004 0.000 2.506 307 S HA 0.610 5.078 4.470 -0.003 0.000 0.219 307 S C 1.248 175.852 174.600 0.006 0.000 1.031 307 S CA -0.051 58.149 58.200 0.000 0.000 0.911 307 S CB -0.402 62.798 63.200 -0.001 0.000 0.812 307 S HN 0.778 nan 8.310 nan 0.000 0.497 308 A N 1.994 124.814 122.820 -0.001 0.000 2.577 308 A HA 0.475 4.793 4.320 -0.003 0.000 0.233 308 A C 1.134 178.723 177.584 0.009 0.000 1.076 308 A CA 0.721 52.758 52.037 -0.000 0.000 0.767 308 A CB -0.121 18.868 19.000 -0.019 0.000 1.017 308 A HN 0.813 nan 8.150 nan 0.000 0.511 309 T N -2.168 112.396 114.554 0.017 0.000 3.250 309 T HA 0.351 4.699 4.350 -0.003 0.000 0.110 309 T C 0.302 175.012 174.700 0.016 0.000 0.774 309 T CA 0.551 62.662 62.100 0.019 0.000 0.677 309 T CB 0.063 68.948 68.868 0.028 0.000 1.457 309 T HN 0.697 nan 8.240 nan 0.000 0.267 310 T N 2.374 116.954 114.554 0.043 0.000 2.912 310 T HA 0.733 5.081 4.350 -0.003 0.000 0.288 310 T C -1.458 173.282 174.700 0.068 0.000 1.030 310 T CA -0.520 61.603 62.100 0.038 0.000 1.020 310 T CB 1.810 70.710 68.868 0.054 0.000 1.056 310 T HN 0.525 nan 8.240 nan 0.000 0.480 311 L N 4.031 125.234 121.223 -0.033 0.000 2.255 311 L HA 0.686 5.025 4.340 -0.003 0.000 0.289 311 L C -1.208 175.700 176.870 0.063 0.000 1.046 311 L CA -0.205 54.582 54.840 -0.089 0.000 0.816 311 L CB 0.274 42.017 42.059 -0.527 0.000 1.197 311 L HN 0.410 nan 8.230 nan 0.000 0.427 312 V N 3.802 123.855 119.914 0.232 0.000 2.638 312 V HA 0.607 4.725 4.120 -0.003 0.000 0.306 312 V C 0.077 176.328 176.094 0.263 0.000 1.052 312 V CA -0.362 62.068 62.300 0.217 0.000 0.885 312 V CB 2.310 34.234 31.823 0.168 0.000 0.999 312 V HN 0.858 nan 8.190 nan 0.000 0.424 313 T N 0.807 115.502 114.554 0.235 0.000 2.943 313 T HA 0.659 5.008 4.350 -0.003 0.000 0.284 313 T C 0.142 174.982 174.700 0.233 0.000 1.015 313 T CA -0.533 61.717 62.100 0.250 0.000 1.042 313 T CB 1.633 70.607 68.868 0.177 0.000 1.055 313 T HN 0.782 nan 8.240 nan 0.000 0.500 314 S N 1.170 117.002 115.700 0.220 0.000 2.601 314 S HA 0.481 4.950 4.470 -0.003 0.000 0.271 314 S C -2.800 171.856 174.600 0.093 0.000 1.305 314 S CA -1.396 56.866 58.200 0.104 0.000 1.022 314 S CB -0.139 63.174 63.200 0.188 0.000 0.940 314 S HN 0.587 nan 8.310 nan 0.000 0.525 315 P HA 0.122 nan 4.420 nan 0.000 0.262 315 P C -1.089 176.246 177.300 0.059 0.000 1.182 315 P CA 0.211 63.127 63.100 -0.306 0.000 0.761 315 P CB -0.044 31.374 31.700 -0.470 0.000 0.795 316 F N 3.894 123.836 119.950 -0.012 0.000 2.427 316 F HA 0.397 4.922 4.527 -0.003 0.000 0.348 316 F C -0.504 175.375 175.800 0.132 0.000 1.125 316 F CA -0.275 57.808 58.000 0.138 0.000 0.989 316 F CB 0.931 40.071 39.000 0.232 0.000 1.165 316 F HN 0.063 nan 8.300 nan 0.000 0.442 317 T N 8.102 122.398 114.554 -0.430 0.000 2.758 317 T HA 0.554 4.902 4.350 -0.003 0.000 0.285 317 T C -0.771 173.549 174.700 -0.633 0.000 0.981 317 T CA -0.190 61.669 62.100 -0.401 0.000 0.965 317 T CB 0.372 69.177 68.868 -0.105 0.000 0.927 317 T HN 0.457 nan 8.240 nan 0.000 0.448 318 F N 0.835 120.372 119.950 -0.689 0.000 2.664 318 F HA 0.866 5.392 4.527 -0.003 0.000 0.329 318 F C -1.599 173.819 175.800 -0.637 0.000 1.090 318 F CA -1.780 55.905 58.000 -0.525 0.000 0.978 318 F CB 1.172 39.999 39.000 -0.288 0.000 1.378 318 F HN 0.365 nan 8.300 nan 0.000 0.495 319 Y N 0.240 120.642 120.300 0.170 0.000 2.536 319 Y HA 0.652 5.200 4.550 -0.002 0.000 0.347 319 Y C -1.040 174.991 175.900 0.218 0.000 1.000 319 Y CA -1.098 57.016 58.100 0.023 0.000 1.051 319 Y CB 2.168 40.632 38.460 0.007 0.000 1.259 319 Y HN 0.697 nan 8.280 nan 0.000 0.468 320 Y N -0.464 119.994 120.300 0.263 0.000 2.558 320 Y HA 0.599 5.148 4.550 -0.003 0.000 0.333 320 Y C -1.683 174.387 175.900 0.284 0.000 1.125 320 Y CA -2.139 56.118 58.100 0.262 0.000 1.039 320 Y CB 0.472 38.954 38.460 0.037 0.000 1.331 320 Y HN 0.366 nan 8.280 nan 0.000 0.456 321 I N 4.404 125.382 120.570 0.680 0.000 2.618 321 I HA 0.186 4.355 4.170 -0.003 0.000 0.284 321 I C 0.682 177.099 176.117 0.500 0.000 1.146 321 I CA -0.015 61.526 61.300 0.401 0.000 1.425 321 I CB 0.475 38.590 38.000 0.191 0.000 1.383 321 I HN 0.870 nan 8.210 nan 0.000 0.562 322 R N 4.188 124.855 120.500 0.278 0.000 2.500 322 R HA 0.463 4.802 4.340 -0.003 0.000 0.277 322 R C -0.196 176.196 176.300 0.154 0.000 1.026 322 R CA -0.736 55.512 56.100 0.248 0.000 1.058 322 R CB 1.320 31.672 30.300 0.087 0.000 1.078 322 R HN 0.491 nan 8.270 nan 0.000 0.509 323 E N 1.085 121.372 120.200 0.145 0.000 2.409 323 E HA 0.005 4.353 4.350 -0.003 0.000 0.257 323 E C -0.768 175.874 176.600 0.071 0.000 1.150 323 E CA 0.028 56.511 56.400 0.137 0.000 0.942 323 E CB 0.642 30.456 29.700 0.189 0.000 0.979 323 E HN 0.475 nan 8.360 nan 0.000 0.447 324 D N 1.736 122.181 120.400 0.076 0.000 2.313 324 D HA 0.127 4.766 4.640 -0.003 0.000 0.247 324 D C -0.527 175.800 176.300 0.045 0.000 1.094 324 D CA -0.246 53.779 54.000 0.043 0.000 0.925 324 D CB 0.775 41.600 40.800 0.043 0.000 1.188 324 D HN 0.418 nan 8.370 nan 0.000 0.430 325 D N 0.000 120.414 120.400 0.023 0.000 6.856 325 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 325 D CA 0.000 54.020 54.000 0.033 0.000 0.868 325 D CB 0.000 40.812 40.800 0.019 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683