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 1ook_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.148 176.117 0.052 0.000 1.063 16 I CA 0.000 61.334 61.300 0.056 0.000 1.566 16 I CB 0.000 38.012 38.000 0.020 0.000 1.214 17 V N 5.926 125.878 119.914 0.063 0.000 2.427 17 V HA 0.460 4.580 4.120 -0.000 0.000 0.286 17 V C 0.759 176.886 176.094 0.056 0.000 1.034 17 V CA -0.274 62.058 62.300 0.054 0.000 0.893 17 V CB 1.386 33.243 31.823 0.056 0.000 0.982 17 V HN 0.849 nan 8.190 nan 0.000 0.452 18 E N 1.750 121.974 120.200 0.041 0.000 2.637 18 E HA -0.178 4.172 4.350 -0.000 0.000 0.265 18 E C 0.485 177.114 176.600 0.047 0.000 1.073 18 E CA 1.025 57.450 56.400 0.042 0.000 0.778 18 E CB -1.196 28.535 29.700 0.051 0.000 1.362 18 E HN 0.991 nan 8.360 nan 0.000 0.413 19 G N -0.281 108.541 108.800 0.036 0.000 2.857 19 G HA2 0.728 4.688 3.960 -0.000 0.000 0.217 19 G HA3 0.728 4.688 3.960 -0.000 0.000 0.217 19 G C -0.093 174.813 174.900 0.011 0.000 1.357 19 G CA 0.341 45.458 45.100 0.028 0.000 1.033 19 G HN 0.353 nan 8.290 nan 0.000 0.571 20 S N -1.234 114.464 115.700 -0.003 0.000 2.651 20 S HA 0.511 4.981 4.470 -0.000 0.000 0.279 20 S C -1.609 172.976 174.600 -0.025 0.000 1.148 20 S CA -0.846 57.350 58.200 -0.007 0.000 0.837 20 S CB 1.972 65.173 63.200 0.002 0.000 1.138 20 S HN 0.352 nan 8.310 nan 0.000 0.478 21 D N 1.640 122.032 120.400 -0.013 0.000 2.455 21 D HA 0.494 5.134 4.640 -0.000 0.000 0.241 21 D C 0.477 176.774 176.300 -0.003 0.000 1.138 21 D CA 0.445 54.436 54.000 -0.014 0.000 0.877 21 D CB 0.825 41.644 40.800 0.031 0.000 1.187 21 D HN 0.851 nan 8.370 nan 0.000 0.451 22 A N 2.833 125.641 122.820 -0.021 0.000 2.351 22 A HA 0.216 4.536 4.320 -0.000 0.000 0.257 22 A C 0.514 178.154 177.584 0.093 0.000 1.087 22 A CA -0.426 51.603 52.037 -0.013 0.000 0.798 22 A CB 0.360 19.302 19.000 -0.096 0.000 1.033 22 A HN 0.537 nan 8.150 nan 0.000 0.488 23 E N 0.640 120.840 120.200 0.000 0.000 2.374 23 E HA 0.224 4.574 4.350 -0.000 0.000 0.260 23 E C -0.276 176.286 176.600 -0.062 0.000 1.101 23 E CA -0.641 55.742 56.400 -0.029 0.000 0.907 23 E CB 0.590 30.256 29.700 -0.056 0.000 1.014 23 E HN 0.461 nan 8.360 nan 0.000 0.427 24 I N 1.910 122.398 120.570 -0.136 0.000 2.668 24 I HA -0.045 4.125 4.170 -0.000 0.000 0.285 24 I C 1.494 177.563 176.117 -0.080 0.000 1.168 24 I CA 1.055 62.274 61.300 -0.134 0.000 1.424 24 I CB -0.500 37.429 38.000 -0.118 0.000 1.377 24 I HN 0.923 nan 8.210 nan 0.000 0.560 25 G N 5.610 114.384 108.800 -0.044 0.000 2.166 25 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 25 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 25 G C 1.005 175.734 174.900 -0.286 0.000 0.986 25 G CA 0.682 45.691 45.100 -0.152 0.000 0.683 25 G HN 0.661 nan 8.290 nan 0.000 0.527 26 M N 0.059 119.497 119.600 -0.269 0.000 2.319 26 M HA 0.217 4.697 4.480 -0.000 0.000 0.265 26 M C 1.461 177.387 176.300 -0.624 0.000 1.068 26 M CA 2.002 57.089 55.300 -0.355 0.000 1.118 26 M CB 0.260 32.716 32.600 -0.240 0.000 1.395 26 M HN 0.470 nan 8.290 nan 0.000 0.435 27 S N 0.528 115.818 115.700 -0.684 0.000 2.407 27 S HA 0.322 4.792 4.470 -0.000 0.000 0.166 27 S C -1.904 172.052 174.600 -1.073 0.000 1.445 27 S CA -1.236 56.303 58.200 -1.102 0.000 1.260 27 S CB 0.403 63.221 63.200 -0.636 0.000 1.401 27 S HN 0.243 nan 8.310 nan 0.000 0.379 28 P HA -0.074 nan 4.420 nan 0.000 0.224 28 P C 0.715 177.866 177.300 -0.248 0.000 1.142 28 P CA 0.923 63.732 63.100 -0.486 0.000 0.778 28 P CB -0.370 31.110 31.700 -0.367 0.000 0.764 29 W N -1.135 120.156 121.300 -0.014 0.000 3.197 29 W HA 0.428 5.088 4.660 0.000 0.000 0.274 29 W C 0.664 177.214 176.519 0.052 0.000 1.297 29 W CA -0.708 56.643 57.345 0.010 0.000 1.662 29 W CB -1.475 27.980 29.460 -0.008 0.000 1.106 29 W HN -0.171 nan 8.180 nan 0.000 0.663 30 Q N 2.114 121.949 119.800 0.058 0.000 2.286 30 Q HA 0.253 4.593 4.340 -0.000 0.000 0.290 30 Q C -0.670 175.486 176.000 0.261 0.000 1.049 30 Q CA 0.440 56.328 55.803 0.142 0.000 0.923 30 Q CB 0.782 29.494 28.738 -0.043 0.000 1.183 30 Q HN 0.125 nan 8.270 nan 0.000 0.383 31 V N 5.349 125.451 119.914 0.314 0.000 2.735 31 V HA 0.447 4.567 4.120 -0.000 0.000 0.310 31 V C -0.452 175.848 176.094 0.344 0.000 1.061 31 V CA -0.861 61.615 62.300 0.294 0.000 0.913 31 V CB 1.938 33.898 31.823 0.228 0.000 1.005 31 V HN 0.899 nan 8.190 nan 0.000 0.428 32 M N 4.806 124.535 119.600 0.214 0.000 2.149 32 M HA 0.543 5.023 4.480 -0.000 0.000 0.342 32 M C -1.497 174.877 176.300 0.123 0.000 1.068 32 M CA -0.567 54.803 55.300 0.116 0.000 0.991 32 M CB 1.094 33.558 32.600 -0.227 0.000 1.596 32 M HN 0.579 nan 8.290 nan 0.000 0.439 33 L N 5.575 126.890 121.223 0.154 0.000 2.260 33 L HA 0.393 4.733 4.340 -0.000 0.000 0.289 33 L C -1.317 175.664 176.870 0.184 0.000 1.057 33 L CA -0.256 54.671 54.840 0.145 0.000 0.811 33 L CB 0.681 42.806 42.059 0.111 0.000 1.184 33 L HN 0.650 nan 8.230 nan 0.000 0.429 34 F N 4.713 124.656 119.950 -0.011 0.000 2.458 34 F HA 0.488 5.015 4.527 -0.000 0.000 0.336 34 F C 0.450 176.241 175.800 -0.014 0.000 1.114 34 F CA -0.527 57.458 58.000 -0.026 0.000 0.987 34 F CB 1.313 40.289 39.000 -0.041 0.000 1.130 34 F HN 0.414 nan 8.300 nan 0.000 0.458 35 R N 1.635 121.869 120.500 -0.443 0.000 2.523 35 R HA 0.385 4.725 4.340 -0.000 0.000 0.229 35 R C -0.300 175.810 176.300 -0.317 0.000 1.265 35 R CA -0.558 55.367 56.100 -0.291 0.000 1.081 35 R CB 0.943 31.084 30.300 -0.265 0.000 1.540 35 R HN 0.625 nan 8.270 nan 0.000 0.560 36 S N 1.897 117.552 115.700 -0.076 0.000 2.506 36 S HA 0.138 4.608 4.470 -0.000 0.000 0.291 36 S C -1.857 172.698 174.600 -0.074 0.000 1.230 36 S CA -1.397 56.764 58.200 -0.066 0.000 1.107 36 S CB 0.199 63.377 63.200 -0.037 0.000 0.942 36 S HN 0.362 nan 8.310 nan 0.000 0.502 37 P HA 0.161 nan 4.420 nan 0.000 0.274 37 P C -0.914 176.286 177.300 -0.166 0.000 1.256 37 P CA -0.549 62.496 63.100 -0.092 0.000 0.795 37 P CB 0.458 32.114 31.700 -0.073 0.000 1.038 38 Q N 0.885 120.588 119.800 -0.163 0.000 2.296 38 Q HA 0.187 4.527 4.340 -0.000 0.000 0.263 38 Q C 0.105 175.845 176.000 -0.434 0.000 1.026 38 Q CA 0.393 56.005 55.803 -0.319 0.000 0.912 38 Q CB 0.313 29.029 28.738 -0.035 0.000 1.198 38 Q HN 0.474 nan 8.270 nan 0.000 0.407 39 E N 1.932 121.642 120.200 -0.817 0.000 2.380 39 E HA 0.321 4.671 4.350 -0.000 0.000 0.281 39 E C -1.488 174.774 176.600 -0.564 0.000 0.999 39 E CA -0.845 55.248 56.400 -0.512 0.000 0.800 39 E CB 0.820 30.377 29.700 -0.239 0.000 1.228 39 E HN 0.404 nan 8.360 nan 0.000 0.436 40 L N 3.719 124.839 121.223 -0.172 0.000 2.360 40 L HA 0.262 4.601 4.340 -0.000 0.000 0.276 40 L C 0.377 177.240 176.870 -0.011 0.000 1.121 40 L CA -0.303 54.544 54.840 0.011 0.000 0.845 40 L CB 0.419 42.527 42.059 0.083 0.000 1.143 40 L HN 0.789 nan 8.230 nan 0.000 0.452 41 L N 2.665 123.895 121.223 0.011 0.000 2.749 41 L HA 0.481 4.821 4.340 -0.000 0.000 0.242 41 L C 0.217 177.133 176.870 0.077 0.000 1.103 41 L CA -0.422 54.434 54.840 0.027 0.000 0.906 41 L CB 0.471 42.526 42.059 -0.006 0.000 1.228 41 L HN 0.576 nan 8.230 nan 0.000 0.517 42 c N -0.564 118.100 118.600 0.108 0.000 3.165 42 c HA 0.653 5.223 4.570 -0.000 0.000 0.345 42 c C 0.465 174.667 174.090 0.187 0.000 1.367 42 c CA -0.484 55.925 56.329 0.132 0.000 1.205 42 c CB 1.152 43.708 42.510 0.076 0.000 1.447 42 c HN 0.511 nan 8.230 nan 0.000 0.451 43 G N 0.097 109.018 108.800 0.202 0.000 2.531 43 G HA2 0.950 4.910 3.960 -0.000 0.000 0.313 43 G HA3 0.950 4.910 3.960 -0.000 0.000 0.313 43 G C -0.633 174.391 174.900 0.208 0.000 1.238 43 G CA 0.362 45.617 45.100 0.257 0.000 0.994 43 G HN 1.842 nan 8.290 nan 0.000 0.493 44 A N -1.106 121.853 122.820 0.232 0.000 2.483 44 A HA 0.805 5.125 4.320 -0.000 0.000 0.294 44 A C -0.476 177.250 177.584 0.237 0.000 1.077 44 A CA 0.185 52.348 52.037 0.211 0.000 0.633 44 A CB 0.835 19.950 19.000 0.192 0.000 1.318 44 A HN 2.145 nan 8.150 nan 0.000 0.455 45 S N -0.691 115.147 115.700 0.231 0.000 2.569 45 S HA 0.725 5.195 4.470 -0.000 0.000 0.280 45 S C -1.259 173.482 174.600 0.235 0.000 1.111 45 S CA -0.591 57.762 58.200 0.254 0.000 0.887 45 S CB 1.477 64.813 63.200 0.227 0.000 1.095 45 S HN 1.904 nan 8.310 nan 0.000 0.476 46 L N 2.839 124.214 121.223 0.253 0.000 2.264 46 L HA 0.585 4.925 4.340 -0.000 0.000 0.289 46 L C 0.436 177.410 176.870 0.174 0.000 1.044 46 L CA -0.476 54.497 54.840 0.223 0.000 0.807 46 L CB 0.693 42.884 42.059 0.219 0.000 1.192 46 L HN 0.867 nan 8.230 nan 0.000 0.425 47 I N 1.136 121.815 120.570 0.182 0.000 4.082 47 I HA 0.419 4.589 4.170 -0.000 0.000 0.337 47 I C 0.267 176.470 176.117 0.144 0.000 1.352 47 I CA 0.208 61.581 61.300 0.123 0.000 1.097 47 I CB -0.043 38.029 38.000 0.120 0.000 1.048 47 I HN 0.600 nan 8.210 nan 0.000 0.393 48 S N 0.506 116.343 115.700 0.228 0.000 2.683 48 S HA 0.141 4.611 4.470 -0.000 0.000 0.269 48 S C -0.137 174.682 174.600 0.364 0.000 1.165 48 S CA -0.029 58.346 58.200 0.291 0.000 0.840 48 S CB 0.864 64.267 63.200 0.339 0.000 1.169 48 S HN 0.264 nan 8.310 nan 0.000 0.490 49 D N 0.113 120.731 120.400 0.364 0.000 2.378 49 D HA -0.038 4.602 4.640 -0.000 0.000 0.227 49 D C 1.115 177.478 176.300 0.105 0.000 1.012 49 D CA 0.747 54.880 54.000 0.222 0.000 0.905 49 D CB -0.329 40.425 40.800 -0.078 0.000 0.895 49 D HN 0.751 nan 8.370 nan 0.000 0.532 50 R N -2.311 118.249 120.500 0.101 0.000 2.526 50 R HA 0.226 4.566 4.340 -0.000 0.000 0.346 50 R C -0.826 175.311 176.300 -0.271 0.000 0.926 50 R CA -0.672 55.362 56.100 -0.110 0.000 1.147 50 R CB -0.467 29.702 30.300 -0.219 0.000 1.629 50 R HN -0.033 nan 8.270 nan 0.000 0.516 51 W N 1.277 122.641 121.300 0.108 0.000 2.656 51 W HA 0.597 5.257 4.660 -0.000 0.000 0.327 51 W C -0.642 175.947 176.519 0.118 0.000 1.041 51 W CA -0.789 56.620 57.345 0.107 0.000 1.229 51 W CB 2.221 31.732 29.460 0.084 0.000 1.397 51 W HN -0.292 nan 8.180 nan 0.000 0.479 52 V N 4.712 124.849 119.914 0.372 0.000 2.604 52 V HA 0.455 4.575 4.120 -0.000 0.000 0.305 52 V C -0.928 175.345 176.094 0.299 0.000 1.043 52 V CA -1.071 61.398 62.300 0.282 0.000 0.888 52 V CB 1.651 33.596 31.823 0.204 0.000 0.995 52 V HN 0.324 nan 8.190 nan 0.000 0.429 53 L N 4.024 125.399 121.223 0.253 0.000 2.317 53 L HA 0.885 5.225 4.340 -0.000 0.000 0.281 53 L C -0.040 176.956 176.870 0.210 0.000 1.024 53 L CA 0.864 55.849 54.840 0.242 0.000 0.810 53 L CB 1.853 44.043 42.059 0.219 0.000 1.240 53 L HN 0.880 nan 8.230 nan 0.000 0.427 54 T N 2.689 117.358 114.554 0.193 0.000 2.645 54 T HA 0.811 5.161 4.350 -0.000 0.000 0.300 54 T C -1.423 173.331 174.700 0.090 0.000 1.210 54 T CA -0.042 62.140 62.100 0.137 0.000 1.034 54 T CB 1.177 70.110 68.868 0.108 0.000 1.537 54 T HN 0.832 nan 8.240 nan 0.000 0.492 55 A N 0.732 123.551 122.820 -0.002 0.000 2.328 55 A HA 0.716 5.035 4.320 -0.000 0.000 0.284 55 A C 1.486 178.944 177.584 -0.211 0.000 1.160 55 A CA 0.268 52.242 52.037 -0.104 0.000 0.818 55 A CB 0.281 19.143 19.000 -0.229 0.000 1.087 55 A HN 1.193 nan 8.150 nan 0.000 0.504 56 A N 1.624 124.285 122.820 -0.265 0.000 1.908 56 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 56 A C 1.811 179.159 177.584 -0.393 0.000 1.181 56 A CA 1.906 53.677 52.037 -0.443 0.000 0.627 56 A CB -1.105 17.300 19.000 -0.992 0.000 0.818 56 A HN 1.125 nan 8.150 nan 0.000 0.445 57 H N -1.956 116.970 119.070 -0.240 0.000 2.561 57 H HA -0.047 4.509 4.556 -0.000 0.000 0.278 57 H C 1.651 177.003 175.328 0.040 0.000 1.014 57 H CA 1.188 57.258 56.048 0.036 0.000 1.211 57 H CB -0.642 29.235 29.762 0.192 0.000 1.365 57 H HN 0.425 nan 8.280 nan 0.000 0.594 58 c N 1.132 119.544 118.600 -0.313 0.000 2.468 58 c HA 0.228 4.798 4.570 -0.000 0.000 0.277 58 c C 1.413 175.484 174.090 -0.032 0.000 1.400 58 c CA -0.133 56.108 56.329 -0.146 0.000 1.770 58 c CB -0.704 41.713 42.510 -0.156 0.000 1.905 58 c HN 0.374 nan 8.230 nan 0.000 0.519 59 L N -0.541 120.661 121.223 -0.035 0.000 2.304 59 L HA 0.420 4.760 4.340 -0.000 0.000 0.268 59 L C 0.298 177.174 176.870 0.011 0.000 1.010 59 L CA -0.180 54.656 54.840 -0.006 0.000 0.813 59 L CB 1.192 43.248 42.059 -0.005 0.000 1.315 59 L HN -0.087 nan 8.230 nan 0.000 0.445 60 T N -1.087 113.458 114.554 -0.015 0.000 2.936 60 T HA 0.143 4.493 4.350 -0.000 0.000 0.282 60 T C 0.738 175.425 174.700 -0.021 0.000 1.003 60 T CA -0.557 61.532 62.100 -0.018 0.000 1.005 60 T CB 1.604 70.460 68.868 -0.020 0.000 1.097 60 T HN 0.512 nan 8.240 nan 0.000 0.532 61 E N 0.981 121.162 120.200 -0.032 0.000 2.070 61 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 61 E C 1.807 178.392 176.600 -0.024 0.000 1.004 61 E CA 1.367 57.746 56.400 -0.036 0.000 0.805 61 E CB -0.176 29.489 29.700 -0.058 0.000 0.744 61 E HN 0.571 nan 8.360 nan 0.000 0.451 62 N N -0.048 118.638 118.700 -0.024 0.000 2.512 62 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 62 N C 0.382 175.885 175.510 -0.011 0.000 1.073 62 N CA 0.499 53.539 53.050 -0.017 0.000 0.911 62 N CB 0.207 38.682 38.487 -0.019 0.000 0.964 62 N HN 0.117 nan 8.380 nan 0.000 0.447 63 D N 0.014 120.407 120.400 -0.013 0.000 2.348 63 D HA 0.080 4.720 4.640 -0.000 0.000 0.211 63 D C 0.275 176.570 176.300 -0.008 0.000 0.998 63 D CA 0.527 54.518 54.000 -0.015 0.000 0.873 63 D CB 0.770 41.557 40.800 -0.022 0.000 0.925 63 D HN 0.297 nan 8.370 nan 0.000 0.524 64 L N 0.117 121.344 121.223 0.007 0.000 2.309 64 L HA 0.546 4.886 4.340 -0.000 0.000 0.261 64 L C -0.435 176.470 176.870 0.058 0.000 1.021 64 L CA -0.905 53.954 54.840 0.032 0.000 0.823 64 L CB 2.314 44.392 42.059 0.032 0.000 1.366 64 L HN -0.304 nan 8.230 nan 0.000 0.423 65 L N 0.671 121.959 121.223 0.109 0.000 2.327 65 L HA 0.711 5.051 4.340 -0.000 0.000 0.258 65 L C -1.119 175.823 176.870 0.119 0.000 1.024 65 L CA -0.999 53.907 54.840 0.110 0.000 0.825 65 L CB 2.716 44.866 42.059 0.151 0.000 1.386 65 L HN 0.191 nan 8.230 nan 0.000 0.417 66 V N 1.517 121.477 119.914 0.077 0.000 2.487 66 V HA 0.480 4.600 4.120 -0.000 0.000 0.298 66 V C -0.543 175.572 176.094 0.034 0.000 1.028 66 V CA -0.556 61.789 62.300 0.074 0.000 0.860 66 V CB 2.078 33.946 31.823 0.075 0.000 0.991 66 V HN 0.641 nan 8.190 nan 0.000 0.427 67 R N 5.188 125.692 120.500 0.006 0.000 2.343 67 R HA 0.731 5.071 4.340 -0.000 0.000 0.320 67 R C -1.056 175.247 176.300 0.007 0.000 0.956 67 R CA -0.330 55.737 56.100 -0.055 0.000 0.836 67 R CB 1.609 31.789 30.300 -0.199 0.000 1.151 67 R HN 0.601 nan 8.270 nan 0.000 0.450 68 I N 0.655 121.244 120.570 0.031 0.000 2.603 68 I HA 0.441 4.611 4.170 -0.000 0.000 0.300 68 I C 0.995 177.157 176.117 0.075 0.000 1.017 68 I CA -0.666 60.687 61.300 0.089 0.000 1.098 68 I CB 2.156 40.225 38.000 0.114 0.000 1.279 68 I HN 0.856 nan 8.210 nan 0.000 0.437 69 G N 3.242 112.113 108.800 0.119 0.000 2.143 69 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.249 69 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.249 69 G C 0.142 175.088 174.900 0.076 0.000 0.981 69 G CA -0.246 44.926 45.100 0.119 0.000 0.665 69 G HN 0.604 nan 8.290 nan 0.000 0.528 70 K N -1.245 119.228 120.400 0.121 0.000 2.107 70 K HA 0.572 4.892 4.320 -0.000 0.000 0.251 70 K C 0.799 177.612 176.600 0.355 0.000 1.012 70 K CA -0.063 56.301 56.287 0.128 0.000 0.920 70 K CB 1.019 33.508 32.500 -0.019 0.000 1.033 70 K HN 0.360 nan 8.250 nan 0.000 0.478 71 H N -0.582 118.606 119.070 0.196 0.000 1.955 71 H HA 0.112 4.668 4.556 -0.000 0.000 0.196 71 H C 0.183 175.713 175.328 0.337 0.000 0.891 71 H CA 0.184 56.366 56.048 0.224 0.000 1.001 71 H CB 0.366 30.162 29.762 0.057 0.000 1.195 71 H HN 0.467 nan 8.280 nan 0.000 0.384 72 S N 0.500 116.309 115.700 0.181 0.000 2.564 72 S HA 0.072 4.541 4.470 -0.000 0.000 0.278 72 S C 1.409 176.018 174.600 0.014 0.000 1.333 72 S CA -0.248 58.006 58.200 0.090 0.000 1.048 72 S CB 0.920 64.152 63.200 0.053 0.000 0.900 72 S HN 0.555 nan 8.310 nan 0.000 0.505 73 R N 1.532 122.034 120.500 0.004 0.000 2.115 73 R HA -0.038 4.302 4.340 -0.000 0.000 0.226 73 R C 1.680 177.831 176.300 -0.248 0.000 1.100 73 R CA 1.941 57.887 56.100 -0.257 0.000 0.980 73 R CB -0.324 29.981 30.300 0.009 0.000 0.875 73 R HN 0.870 nan 8.270 nan 0.000 0.445 74 T N -3.354 111.136 114.554 -0.107 0.000 2.966 74 T HA 0.167 4.517 4.350 -0.000 0.000 0.254 74 T C 0.740 175.411 174.700 -0.049 0.000 0.961 74 T CA -0.519 61.540 62.100 -0.067 0.000 0.915 74 T CB -0.027 68.836 68.868 -0.007 0.000 1.186 74 T HN 0.057 nan 8.240 nan 0.000 0.505 75 R N 0.864 121.343 120.500 -0.036 0.000 2.489 75 R HA 0.250 4.590 4.340 -0.000 0.000 0.287 75 R C 0.179 176.464 176.300 -0.024 0.000 1.053 75 R CA -0.500 55.595 56.100 -0.009 0.000 1.036 75 R CB 0.152 30.451 30.300 -0.003 0.000 0.966 75 R HN 0.411 nan 8.270 nan 0.000 0.432 76 Y N 3.620 123.861 120.300 -0.099 0.000 2.697 76 Y HA 0.000 4.550 4.550 -0.000 0.000 0.471 76 Y C 1.060 176.902 175.900 -0.097 0.000 1.418 76 Y CA 0.355 58.384 58.100 -0.119 0.000 2.076 76 Y CB 0.202 38.600 38.460 -0.104 0.000 1.805 76 Y HN 0.688 nan 8.280 nan 0.000 0.660 77 R N 0.069 120.268 120.500 -0.501 0.000 2.051 77 R HA 0.301 4.641 4.340 -0.000 0.000 0.121 77 R C -0.280 175.899 176.300 -0.202 0.000 1.832 77 R CA 0.631 56.603 56.100 -0.213 0.000 1.595 77 R CB -0.645 29.609 30.300 -0.076 0.000 1.315 77 R HN 0.695 nan 8.270 nan 0.000 0.472 78 N N 0.869 119.494 118.700 -0.124 0.000 2.714 78 N HA 0.222 4.962 4.740 -0.000 0.000 0.298 78 N C 0.132 175.575 175.510 -0.112 0.000 1.298 78 N CA 0.218 53.224 53.050 -0.073 0.000 1.007 78 N CB 0.734 39.213 38.487 -0.013 0.000 1.318 78 N HN 0.380 nan 8.380 nan 0.000 0.516 79 I N -0.400 120.028 120.570 -0.237 0.000 3.739 79 I HA 0.016 4.186 4.170 -0.000 0.000 0.272 79 I C 0.928 176.910 176.117 -0.226 0.000 1.167 79 I CA 0.049 61.136 61.300 -0.355 0.000 1.386 79 I CB 0.341 37.963 38.000 -0.630 0.000 1.490 79 I HN 0.112 nan 8.210 nan 0.000 0.452 80 E N 2.858 122.895 120.200 -0.273 0.000 2.318 80 E HA 0.293 4.643 4.350 -0.000 0.000 0.265 80 E C -0.392 176.144 176.600 -0.107 0.000 1.069 80 E CA -0.601 55.691 56.400 -0.180 0.000 0.893 80 E CB 1.548 31.093 29.700 -0.257 0.000 1.076 80 E HN -0.132 nan 8.360 nan 0.000 0.414 81 K N 2.695 123.076 120.400 -0.032 0.000 2.378 81 K HA 0.390 4.710 4.320 -0.000 0.000 0.252 81 K C -1.402 175.205 176.600 0.011 0.000 0.931 81 K CA -0.843 55.450 56.287 0.010 0.000 0.794 81 K CB 1.396 33.922 32.500 0.044 0.000 1.181 81 K HN 0.678 nan 8.250 nan 0.000 0.425 82 I N 2.687 123.271 120.570 0.023 0.000 2.339 82 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 82 I C -0.099 176.029 176.117 0.018 0.000 0.994 82 I CA -0.446 60.862 61.300 0.013 0.000 1.191 82 I CB 1.839 39.849 38.000 0.017 0.000 1.343 82 I HN 0.379 nan 8.210 nan 0.000 0.458 83 S N 6.664 122.375 115.700 0.019 0.000 2.607 83 S HA 0.679 5.149 4.470 -0.000 0.000 0.303 83 S C -0.297 174.310 174.600 0.011 0.000 1.086 83 S CA -0.840 57.368 58.200 0.013 0.000 0.995 83 S CB 2.095 65.305 63.200 0.015 0.000 1.084 83 S HN 0.445 nan 8.310 nan 0.000 0.507 84 M N 1.690 121.288 119.600 -0.003 0.000 2.573 84 M HA 0.505 4.985 4.480 -0.000 0.000 0.309 84 M C -1.017 175.268 176.300 -0.025 0.000 1.202 84 M CA -0.599 54.696 55.300 -0.008 0.000 0.975 84 M CB 0.660 33.252 32.600 -0.014 0.000 1.600 84 M HN 0.344 nan 8.290 nan 0.000 0.479 85 L N 0.931 122.137 121.223 -0.029 0.000 2.289 85 L HA 0.280 4.620 4.340 -0.000 0.000 0.285 85 L C 1.064 177.887 176.870 -0.077 0.000 1.049 85 L CA -0.122 54.688 54.840 -0.051 0.000 0.804 85 L CB 1.311 43.349 42.059 -0.035 0.000 1.195 85 L HN 0.853 nan 8.230 nan 0.000 0.428 86 E N 2.320 122.452 120.200 -0.112 0.000 2.102 86 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 86 E C 0.040 176.552 176.600 -0.147 0.000 0.971 86 E CA 0.665 56.991 56.400 -0.123 0.000 0.821 86 E CB 0.672 30.284 29.700 -0.147 0.000 0.777 86 E HN 0.419 nan 8.360 nan 0.000 0.460 87 K N 0.050 120.337 120.400 -0.189 0.000 2.562 87 K HA 0.416 4.736 4.320 -0.000 0.000 0.267 87 K C -1.835 174.561 176.600 -0.340 0.000 0.938 87 K CA -0.401 55.705 56.287 -0.303 0.000 0.840 87 K CB 1.530 33.777 32.500 -0.422 0.000 1.390 87 K HN 0.019 nan 8.250 nan 0.000 0.428 88 I N 4.056 124.409 120.570 -0.362 0.000 2.404 88 I HA 0.387 4.557 4.170 -0.000 0.000 0.293 88 I C -1.021 174.943 176.117 -0.256 0.000 0.992 88 I CA -0.919 60.271 61.300 -0.184 0.000 1.149 88 I CB 1.122 39.090 38.000 -0.055 0.000 1.315 88 I HN 0.542 nan 8.210 nan 0.000 0.446 89 Y N 6.552 127.008 120.300 0.261 0.000 2.332 89 Y HA 0.516 5.066 4.550 -0.000 0.000 0.326 89 Y C -0.100 176.051 175.900 0.419 0.000 0.978 89 Y CA -0.581 57.724 58.100 0.342 0.000 1.205 89 Y CB 1.194 39.874 38.460 0.367 0.000 1.131 89 Y HN 0.302 nan 8.280 nan 0.000 0.462 90 I N 3.293 124.126 120.570 0.437 0.000 2.392 90 I HA 0.175 4.345 4.170 -0.000 0.000 0.295 90 I C 0.339 176.557 176.117 0.168 0.000 0.985 90 I CA -1.000 60.458 61.300 0.262 0.000 1.221 90 I CB 0.937 39.037 38.000 0.166 0.000 1.366 90 I HN 0.584 nan 8.210 nan 0.000 0.467 91 H N 8.645 127.521 119.070 -0.323 0.000 3.125 91 H HA 0.014 4.570 4.556 -0.000 0.000 0.310 91 H C -1.563 173.642 175.328 -0.205 0.000 0.980 91 H CA -1.077 54.512 56.048 -0.764 0.000 1.422 91 H CB 1.183 30.399 29.762 -0.910 0.000 1.432 91 H HN 0.378 nan 8.280 nan 0.000 0.577 92 P HA -0.143 nan 4.420 nan 0.000 0.221 92 P C 0.722 178.128 177.300 0.177 0.000 1.145 92 P CA 1.079 64.236 63.100 0.097 0.000 0.795 92 P CB 0.457 32.179 31.700 0.037 0.000 0.775 93 R N -0.975 119.722 120.500 0.329 0.000 2.633 93 R HA 0.147 4.487 4.340 -0.000 0.000 0.348 93 R C 0.094 176.416 176.300 0.037 0.000 1.100 93 R CA -0.977 55.202 56.100 0.131 0.000 1.068 93 R CB -1.062 29.282 30.300 0.074 0.000 1.351 93 R HN 0.242 nan 8.270 nan 0.000 0.575 94 Y N 1.645 121.942 120.300 -0.005 0.000 2.544 94 Y HA 0.060 4.610 4.550 -0.000 0.000 0.330 94 Y C -0.041 175.837 175.900 -0.037 0.000 1.136 94 Y CA -0.684 57.401 58.100 -0.026 0.000 1.417 94 Y CB 0.256 38.770 38.460 0.090 0.000 1.229 94 Y HN -0.110 nan 8.280 nan 0.000 0.532 95 N N 8.561 127.079 118.700 -0.303 0.000 2.767 95 N HA 0.054 4.794 4.740 -0.000 0.000 0.238 95 N C -0.505 174.605 175.510 -0.667 0.000 1.083 95 N CA -0.593 52.140 53.050 -0.529 0.000 0.964 95 N CB -0.130 38.165 38.487 -0.320 0.000 1.252 95 N HN 0.804 nan 8.380 nan 0.000 0.512 96 W N 3.510 124.284 121.300 -0.876 0.000 1.992 96 W HA 0.219 4.879 4.660 -0.000 0.000 0.449 96 W C 0.820 177.137 176.519 -0.337 0.000 0.617 96 W CA -0.614 56.336 57.345 -0.658 0.000 2.341 96 W CB -0.736 28.354 29.460 -0.617 0.000 1.156 96 W HN 0.540 nan 8.180 nan 0.000 0.538 97 E N 2.969 122.989 120.200 -0.300 0.000 2.172 97 E HA -0.347 4.003 4.350 -0.000 0.000 0.213 97 E C 1.064 177.475 176.600 -0.315 0.000 1.051 97 E CA 2.802 59.043 56.400 -0.264 0.000 0.860 97 E CB 0.040 29.593 29.700 -0.245 0.000 0.755 97 E HN 0.464 nan 8.360 nan 0.000 0.462 98 N N -1.457 117.044 118.700 -0.332 0.000 2.142 98 N HA 0.054 4.794 4.740 -0.000 0.000 0.233 98 N C -0.106 175.171 175.510 -0.389 0.000 1.335 98 N CA 0.221 52.994 53.050 -0.461 0.000 0.837 98 N CB -0.162 38.094 38.487 -0.385 0.000 1.238 98 N HN 0.227 nan 8.380 nan 0.000 0.501 99 L N -0.032 121.071 121.223 -0.200 0.000 3.608 99 L HA -0.230 4.110 4.340 -0.000 0.000 0.422 99 L C -0.639 176.318 176.870 0.145 0.000 1.260 99 L CA 0.591 55.472 54.840 0.069 0.000 0.889 99 L CB -1.900 40.227 42.059 0.112 0.000 1.821 99 L HN 0.240 nan 8.230 nan 0.000 0.884 100 D N 1.631 122.046 120.400 0.026 0.000 2.424 100 D HA 0.257 4.897 4.640 -0.000 0.000 0.244 100 D C 0.879 177.218 176.300 0.065 0.000 1.134 100 D CA 0.330 54.351 54.000 0.036 0.000 0.881 100 D CB 0.458 41.227 40.800 -0.052 0.000 1.191 100 D HN 0.223 nan 8.370 nan 0.000 0.445 101 R N 1.902 122.419 120.500 0.029 0.000 3.261 101 R HA -0.197 4.143 4.340 -0.000 0.000 0.257 101 R C -0.890 175.438 176.300 0.047 0.000 1.014 101 R CA 0.373 56.419 56.100 -0.090 0.000 0.681 101 R CB -1.665 28.372 30.300 -0.439 0.000 1.155 101 R HN 0.461 nan 8.270 nan 0.000 0.424 102 D N 1.546 122.029 120.400 0.138 0.000 2.508 102 D HA 0.379 5.019 4.640 -0.000 0.000 0.224 102 D C -0.139 176.173 176.300 0.021 0.000 1.171 102 D CA 0.103 54.166 54.000 0.104 0.000 1.006 102 D CB 0.184 41.151 40.800 0.278 0.000 1.073 102 D HN 0.405 nan 8.370 nan 0.000 0.513 103 I N 1.068 121.596 120.570 -0.070 0.000 2.841 103 I HA 0.662 4.832 4.170 -0.000 0.000 0.298 103 I C -1.971 174.176 176.117 0.050 0.000 1.304 103 I CA -0.611 60.713 61.300 0.040 0.000 1.019 103 I CB 1.792 39.876 38.000 0.140 0.000 1.282 103 I HN 0.295 nan 8.210 nan 0.000 0.432 104 A N 6.932 129.879 122.820 0.212 0.000 2.574 104 A HA 0.774 5.094 4.320 -0.000 0.000 0.297 104 A C -2.126 175.712 177.584 0.424 0.000 1.062 104 A CA -0.487 51.750 52.037 0.334 0.000 0.686 104 A CB 1.675 20.772 19.000 0.162 0.000 1.285 104 A HN 0.619 nan 8.150 nan 0.000 0.403 105 L N 1.553 123.101 121.223 0.542 0.000 2.334 105 L HA 0.723 5.062 4.340 -0.000 0.000 0.273 105 L C -0.342 176.839 176.870 0.519 0.000 1.013 105 L CA -0.370 54.769 54.840 0.498 0.000 0.816 105 L CB 1.926 44.235 42.059 0.418 0.000 1.278 105 L HN 0.760 nan 8.230 nan 0.000 0.431 106 M N 2.861 122.735 119.600 0.456 0.000 2.259 106 M HA 0.382 4.862 4.480 -0.000 0.000 0.304 106 M C -0.951 175.424 176.300 0.124 0.000 1.019 106 M CA -0.769 54.684 55.300 0.255 0.000 0.922 106 M CB 2.248 34.939 32.600 0.152 0.000 1.600 106 M HN 0.193 nan 8.290 nan 0.000 0.433 107 K N 3.913 124.231 120.400 -0.137 0.000 2.234 107 K HA 0.558 4.878 4.320 -0.000 0.000 0.277 107 K C -1.223 175.176 176.600 -0.334 0.000 1.038 107 K CA -0.208 55.716 56.287 -0.605 0.000 0.888 107 K CB 0.594 32.680 32.500 -0.689 0.000 1.091 107 K HN 0.701 nan 8.250 nan 0.000 0.467 108 L N 4.694 125.732 121.223 -0.309 0.000 2.439 108 L HA 0.164 4.504 4.340 -0.000 0.000 0.269 108 L C 1.610 178.379 176.870 -0.167 0.000 1.179 108 L CA -0.186 54.554 54.840 -0.166 0.000 0.828 108 L CB 0.632 42.628 42.059 -0.106 0.000 1.106 108 L HN 0.803 nan 8.230 nan 0.000 0.467 109 K N 1.645 121.980 120.400 -0.108 0.000 2.097 109 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 109 K C 0.055 176.604 176.600 -0.084 0.000 1.049 109 K CA 1.389 57.620 56.287 -0.093 0.000 0.933 109 K CB 0.306 32.767 32.500 -0.064 0.000 0.717 109 K HN 0.497 nan 8.250 nan 0.000 0.442 110 K N 0.424 120.781 120.400 -0.073 0.000 2.426 110 K HA 0.346 4.666 4.320 -0.000 0.000 0.251 110 K C -2.740 173.822 176.600 -0.063 0.000 0.941 110 K CA -2.353 53.897 56.287 -0.062 0.000 0.808 110 K CB 2.090 34.565 32.500 -0.043 0.000 1.265 110 K HN -0.187 nan 8.250 nan 0.000 0.432 111 P HA 0.088 nan 4.420 nan 0.000 0.271 111 P C -0.951 176.314 177.300 -0.059 0.000 1.218 111 P CA -0.445 62.615 63.100 -0.066 0.000 0.780 111 P CB 0.646 32.301 31.700 -0.076 0.000 0.901 112 V N 1.848 121.735 119.914 -0.045 0.000 2.630 112 V HA 0.603 4.723 4.120 -0.000 0.000 0.305 112 V C 0.333 176.358 176.094 -0.115 0.000 1.046 112 V CA -0.847 61.440 62.300 -0.020 0.000 0.934 112 V CB 1.495 33.360 31.823 0.069 0.000 1.003 112 V HN 0.642 nan 8.190 nan 0.000 0.451 113 A N 3.702 126.473 122.820 -0.081 0.000 2.327 113 A HA 0.752 5.072 4.320 -0.000 0.000 0.283 113 A C -0.504 177.111 177.584 0.052 0.000 1.127 113 A CA -0.228 51.722 52.037 -0.145 0.000 0.810 113 A CB 0.066 19.031 19.000 -0.058 0.000 1.066 113 A HN 0.521 nan 8.150 nan 0.000 0.492 114 F N 1.201 121.183 119.950 0.054 0.000 2.378 114 F HA 0.572 5.099 4.527 -0.000 0.000 0.319 114 F C 1.308 177.156 175.800 0.080 0.000 1.155 114 F CA -0.114 57.934 58.000 0.079 0.000 1.157 114 F CB 0.887 39.948 39.000 0.101 0.000 1.252 114 F HN 0.792 nan 8.300 nan 0.000 0.550 115 S N -1.100 114.776 115.700 0.294 0.000 2.815 115 S HA 0.307 4.777 4.470 -0.000 0.000 0.296 115 S C -0.029 174.568 174.600 -0.005 0.000 1.224 115 S CA -0.715 57.566 58.200 0.136 0.000 0.938 115 S CB 1.100 64.396 63.200 0.161 0.000 1.285 115 S HN 0.340 nan 8.310 nan 0.000 0.549 116 D N 0.090 120.347 120.400 -0.238 0.000 2.224 116 D HA 0.081 4.721 4.640 -0.000 0.000 0.205 116 D C 0.968 176.929 176.300 -0.566 0.000 0.965 116 D CA 1.405 55.109 54.000 -0.494 0.000 0.852 116 D CB -0.275 40.056 40.800 -0.782 0.000 0.947 116 D HN 0.582 nan 8.370 nan 0.000 0.494 117 Y N -0.345 119.944 120.300 -0.019 0.000 2.458 117 Y HA 0.336 4.886 4.550 -0.000 0.000 0.254 117 Y C 0.876 176.765 175.900 -0.018 0.000 1.120 117 Y CA -0.108 57.967 58.100 -0.041 0.000 1.282 117 Y CB 0.660 39.104 38.460 -0.028 0.000 1.109 117 Y HN -0.198 nan 8.280 nan 0.000 0.526 118 I N 0.541 121.199 120.570 0.147 0.000 2.439 118 I HA 0.337 4.507 4.170 -0.000 0.000 0.283 118 I C -1.203 174.984 176.117 0.117 0.000 1.023 118 I CA -0.482 60.913 61.300 0.158 0.000 1.100 118 I CB 1.337 39.478 38.000 0.235 0.000 1.238 118 I HN 0.049 nan 8.210 nan 0.000 0.445 119 H N 7.225 126.227 119.070 -0.114 0.000 3.085 119 H HA 0.436 4.992 4.556 -0.000 0.000 0.356 119 H C -2.913 172.357 175.328 -0.098 0.000 1.178 119 H CA -1.130 54.718 56.048 -0.333 0.000 1.214 119 H CB 3.138 32.789 29.762 -0.184 0.000 1.881 119 H HN 0.211 nan 8.280 nan 0.000 0.538 120 P HA 0.116 nan 4.420 nan 0.000 0.277 120 P C -0.648 176.660 177.300 0.013 0.000 1.240 120 P CA -0.318 62.689 63.100 -0.154 0.000 0.798 120 P CB 1.933 33.467 31.700 -0.276 0.000 0.979 121 V N 2.773 122.608 119.914 -0.132 0.000 2.837 121 V HA 0.286 4.406 4.120 -0.000 0.000 0.310 121 V C -0.153 175.746 176.094 -0.325 0.000 1.059 121 V CA -0.420 61.526 62.300 -0.589 0.000 1.004 121 V CB 1.283 32.455 31.823 -1.086 0.000 1.045 121 V HN 0.691 nan 8.190 nan 0.000 0.465 122 C N 5.042 124.112 119.300 -0.383 0.000 2.398 122 C HA 0.528 4.988 4.460 -0.000 0.000 0.364 122 C C 0.096 175.066 174.990 -0.032 0.000 1.219 122 C CA -0.879 57.983 59.018 -0.260 0.000 2.312 122 C CB 0.257 27.627 27.740 -0.618 0.000 2.428 122 C HN 0.731 nan 8.230 nan 0.000 0.564 123 L N 4.688 125.976 121.223 0.108 0.000 2.295 123 L HA 0.381 4.721 4.340 -0.000 0.000 0.285 123 L C -1.795 175.290 176.870 0.358 0.000 1.035 123 L CA -1.355 53.609 54.840 0.206 0.000 0.806 123 L CB 1.273 43.413 42.059 0.135 0.000 1.214 123 L HN 0.483 nan 8.230 nan 0.000 0.426 124 P HA 0.022 nan 4.420 nan 0.000 0.268 124 P C -1.360 176.065 177.300 0.207 0.000 1.205 124 P CA -0.175 63.018 63.100 0.154 0.000 0.771 124 P CB 0.834 32.563 31.700 0.047 0.000 0.858 125 D N 1.841 122.254 120.400 0.022 0.000 2.440 125 D HA 0.168 4.808 4.640 -0.000 0.000 0.258 125 D C 1.156 177.404 176.300 -0.086 0.000 1.092 125 D CA -0.913 53.156 54.000 0.115 0.000 1.016 125 D CB 1.556 42.386 40.800 0.050 0.000 1.141 125 D HN 0.294 nan 8.370 nan 0.000 0.552 126 R N 0.279 120.815 120.500 0.060 0.000 2.143 126 R HA -0.273 4.067 4.340 -0.000 0.000 0.239 126 R C 1.695 177.816 176.300 -0.299 0.000 1.126 126 R CA 2.390 58.413 56.100 -0.129 0.000 0.927 126 R CB -0.217 30.135 30.300 0.086 0.000 0.860 126 R HN 0.496 nan 8.270 nan 0.000 0.433 127 E N -0.159 119.936 120.200 -0.176 0.000 2.077 127 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 127 E C 0.431 176.881 176.600 -0.251 0.000 0.989 127 E CA 1.373 57.666 56.400 -0.178 0.000 0.800 127 E CB -0.185 29.446 29.700 -0.116 0.000 0.746 127 E HN 0.265 nan 8.360 nan 0.000 0.452 128 T N 1.771 116.136 114.554 -0.316 0.000 2.793 128 T HA 0.100 4.450 4.350 -0.000 0.000 0.289 128 T C 0.359 174.814 174.700 -0.408 0.000 0.956 128 T CA 0.186 62.036 62.100 -0.416 0.000 1.177 128 T CB 0.425 68.883 68.868 -0.683 0.000 0.897 128 T HN 0.093 nan 8.240 nan 0.000 0.533 129 L N 2.268 123.443 121.223 -0.079 0.000 2.208 129 L HA -0.134 4.205 4.340 -0.000 0.000 0.478 129 L C 0.704 177.572 176.870 -0.004 0.000 0.724 129 L CA 0.893 55.751 54.840 0.030 0.000 2.975 129 L CB -1.278 40.740 42.059 -0.068 0.000 0.837 129 L HN 0.636 nan 8.230 nan 0.000 0.703 130 L N 2.726 123.838 121.223 -0.185 0.000 2.382 130 L HA 0.185 4.525 4.340 -0.000 0.000 0.259 130 L C 0.179 176.845 176.870 -0.339 0.000 1.291 130 L CA 0.258 54.915 54.840 -0.305 0.000 1.176 130 L CB -0.231 41.605 42.059 -0.372 0.000 1.373 130 L HN 0.200 nan 8.230 nan 0.000 0.426 131 Q N 1.681 121.220 119.800 -0.436 0.000 2.372 131 Q HA 0.520 4.860 4.340 -0.000 0.000 0.273 131 Q C -0.310 175.397 176.000 -0.488 0.000 1.078 131 Q CA -0.691 54.756 55.803 -0.594 0.000 0.806 131 Q CB 2.474 30.546 28.738 -1.110 0.000 1.332 131 Q HN 0.448 nan 8.270 nan 0.000 0.435 132 A N 0.510 123.129 122.820 -0.336 0.000 2.520 132 A HA 0.426 4.746 4.320 -0.000 0.000 0.235 132 A C 1.282 178.763 177.584 -0.171 0.000 1.065 132 A CA 1.397 53.305 52.037 -0.215 0.000 0.764 132 A CB -0.444 18.455 19.000 -0.168 0.000 1.002 132 A HN 1.155 nan 8.150 nan 0.000 0.502 133 G N 0.176 108.942 108.800 -0.056 0.000 2.383 133 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.229 133 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.229 133 G C 0.196 175.215 174.900 0.197 0.000 1.089 133 G CA 0.379 45.512 45.100 0.056 0.000 0.640 133 G HN 0.853 nan 8.290 nan 0.000 0.510 134 Y N 2.532 122.802 120.300 -0.050 0.000 2.511 134 Y HA 0.470 5.020 4.550 -0.000 0.000 0.332 134 Y C 1.267 177.157 175.900 -0.016 0.000 1.177 134 Y CA -0.468 57.607 58.100 -0.042 0.000 1.422 134 Y CB 0.450 38.871 38.460 -0.065 0.000 1.271 134 Y HN 0.203 nan 8.280 nan 0.000 0.550 135 K N 2.089 122.553 120.400 0.107 0.000 2.172 135 K HA 0.600 4.920 4.320 -0.000 0.000 0.276 135 K C 0.447 177.051 176.600 0.007 0.000 1.013 135 K CA -0.465 55.855 56.287 0.054 0.000 0.913 135 K CB 1.352 33.861 32.500 0.016 0.000 1.055 135 K HN 0.850 nan 8.250 nan 0.000 0.461 136 G N 1.297 110.044 108.800 -0.088 0.000 2.932 136 G HA2 0.543 4.503 3.960 -0.000 0.000 0.283 136 G HA3 0.543 4.503 3.960 -0.000 0.000 0.283 136 G C -1.277 173.260 174.900 -0.606 0.000 1.336 136 G CA -0.614 44.148 45.100 -0.564 0.000 1.056 136 G HN 0.530 nan 8.290 nan 0.000 0.522 137 R N -0.894 119.184 120.500 -0.703 0.000 2.628 137 R HA 0.614 4.954 4.340 -0.000 0.000 0.288 137 R C -1.740 174.358 176.300 -0.337 0.000 0.980 137 R CA -0.437 55.460 56.100 -0.339 0.000 0.891 137 R CB 2.208 32.464 30.300 -0.073 0.000 1.188 137 R HN 0.353 nan 8.270 nan 0.000 0.450 138 V N 2.876 122.702 119.914 -0.147 0.000 2.604 138 V HA 0.564 4.684 4.120 -0.000 0.000 0.305 138 V C -0.330 175.764 176.094 0.000 0.000 1.043 138 V CA -0.666 61.640 62.300 0.010 0.000 0.888 138 V CB 2.013 33.941 31.823 0.175 0.000 0.995 138 V HN 1.000 nan 8.190 nan 0.000 0.429 139 T N 0.282 114.838 114.554 0.004 0.000 2.906 139 T HA 0.967 5.317 4.350 -0.000 0.000 0.295 139 T C -0.179 174.454 174.700 -0.113 0.000 1.061 139 T CA -0.423 61.617 62.100 -0.100 0.000 1.000 139 T CB 2.167 70.935 68.868 -0.166 0.000 1.103 139 T HN 1.467 nan 8.240 nan 0.000 0.486 140 G N -0.347 108.302 108.800 -0.252 0.000 2.338 140 G HA2 0.403 4.363 3.960 -0.000 0.000 0.295 140 G HA3 0.403 4.363 3.960 -0.000 0.000 0.295 140 G C -1.268 173.483 174.900 -0.247 0.000 1.461 140 G CA -0.866 44.116 45.100 -0.197 0.000 0.817 140 G HN 0.677 nan 8.290 nan 0.000 0.556 141 W N 1.264 122.588 121.300 0.038 0.000 3.067 141 W HA 0.379 5.039 4.660 -0.000 0.000 0.417 141 W C 1.049 177.594 176.519 0.044 0.000 1.029 141 W CA -0.114 57.246 57.345 0.025 0.000 1.992 141 W CB 0.929 30.404 29.460 0.025 0.000 1.122 141 W HN 0.812 nan 8.180 nan 0.000 0.681 142 G N 1.297 110.229 108.800 0.220 0.000 2.588 142 G HA2 0.017 3.977 3.960 -0.000 0.000 0.278 142 G HA3 0.017 3.977 3.960 -0.000 0.000 0.278 142 G C 0.312 175.292 174.900 0.133 0.000 1.307 142 G CA -0.531 44.673 45.100 0.174 0.000 1.016 142 G HN -0.103 nan 8.290 nan 0.000 0.503 143 N N -0.508 118.263 118.700 0.118 0.000 2.407 143 N HA -0.007 4.733 4.740 -0.000 0.000 0.250 143 N C 1.185 176.737 175.510 0.071 0.000 1.236 143 N CA 0.004 53.108 53.050 0.091 0.000 0.879 143 N CB 1.121 39.663 38.487 0.093 0.000 1.088 143 N HN 0.317 nan 8.380 nan 0.000 0.450 144 L N 0.452 121.705 121.223 0.050 0.000 2.592 144 L HA 0.122 4.462 4.340 -0.000 0.000 0.227 144 L C 0.848 177.729 176.870 0.018 0.000 1.127 144 L CA 0.385 55.246 54.840 0.034 0.000 0.884 144 L CB -0.320 41.755 42.059 0.027 0.000 1.065 144 L HN 0.629 nan 8.230 nan 0.000 0.457 145 K N -1.325 119.080 120.400 0.008 0.000 2.680 145 K HA 0.324 4.644 4.320 -0.000 0.000 0.295 145 K C -1.258 175.307 176.600 -0.058 0.000 1.052 145 K CA -0.932 55.338 56.287 -0.029 0.000 0.863 145 K CB 0.976 33.442 32.500 -0.057 0.000 1.549 145 K HN -0.211 nan 8.250 nan 0.000 0.391 146 E N 1.276 121.381 120.200 -0.159 0.000 2.217 146 E HA 0.050 4.400 4.350 -0.000 0.000 0.279 146 E C 0.124 176.446 176.600 -0.464 0.000 1.068 146 E CA 0.053 56.243 56.400 -0.350 0.000 0.882 146 E CB 0.990 30.308 29.700 -0.637 0.000 1.039 146 E HN 0.666 nan 8.360 nan 0.000 0.418 147 T N -0.366 114.015 114.554 -0.289 0.000 3.060 147 T HA -0.008 4.342 4.350 -0.000 0.000 0.249 147 T C 0.880 175.509 174.700 -0.119 0.000 1.079 147 T CA -0.537 61.467 62.100 -0.161 0.000 1.013 147 T CB -0.020 68.846 68.868 -0.002 0.000 0.975 147 T HN 0.673 nan 8.240 nan 0.000 0.518 148 W N 1.924 123.238 121.300 0.024 0.000 3.466 148 W HA 0.398 5.058 4.660 -0.000 0.000 0.323 148 W C -0.486 176.043 176.519 0.017 0.000 1.264 148 W CA -1.345 56.012 57.345 0.020 0.000 1.750 148 W CB -0.742 28.730 29.460 0.020 0.000 1.040 148 W HN -0.073 nan 8.180 nan 0.000 0.742 149 K N 1.189 121.589 120.400 -0.001 0.000 2.580 149 K HA -0.048 4.272 4.320 -0.000 0.000 0.278 149 K C 1.408 178.012 176.600 0.007 0.000 0.960 149 K CA 0.917 57.207 56.287 0.006 0.000 0.988 149 K CB 0.446 32.955 32.500 0.014 0.000 0.887 149 K HN 0.223 nan 8.250 nan 0.000 0.509 150 G N 1.588 110.395 108.800 0.012 0.000 2.395 150 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.214 150 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.214 150 G C 0.127 175.050 174.900 0.039 0.000 1.177 150 G CA 0.431 45.541 45.100 0.018 0.000 0.794 150 G HN 0.593 nan 8.290 nan 0.000 0.532 151 Q N 0.442 120.271 119.800 0.049 0.000 2.433 151 Q HA 0.519 4.859 4.340 -0.000 0.000 0.279 151 Q C -3.114 172.928 176.000 0.070 0.000 1.105 151 Q CA -2.518 53.328 55.803 0.072 0.000 0.815 151 Q CB 2.017 30.809 28.738 0.089 0.000 1.403 151 Q HN 0.100 nan 8.270 nan 0.000 0.435 152 P HA 0.120 nan 4.420 nan 0.000 0.278 152 P C 0.198 177.558 177.300 0.100 0.000 1.258 152 P CA -0.332 62.816 63.100 0.080 0.000 0.811 152 P CB 1.029 32.769 31.700 0.067 0.000 1.063 153 S N -0.676 115.067 115.700 0.072 0.000 2.517 153 S HA 0.185 4.655 4.470 -0.000 0.000 0.214 153 S C 0.677 175.322 174.600 0.075 0.000 0.991 153 S CA 0.006 58.247 58.200 0.069 0.000 0.906 153 S CB -0.092 63.137 63.200 0.048 0.000 0.789 153 S HN 0.280 nan 8.310 nan 0.000 0.513 154 V N 1.662 121.603 119.914 0.044 0.000 3.007 154 V HA 0.471 4.591 4.120 -0.000 0.000 0.311 154 V C -0.603 175.396 176.094 -0.159 0.000 1.120 154 V CA -1.230 61.007 62.300 -0.105 0.000 0.980 154 V CB 2.058 33.766 31.823 -0.192 0.000 1.033 154 V HN 0.455 nan 8.190 nan 0.000 0.429 155 L N 4.203 125.191 121.223 -0.391 0.000 2.559 155 L HA 0.131 4.471 4.340 -0.000 0.000 0.282 155 L C 0.085 176.684 176.870 -0.452 0.000 1.232 155 L CA 1.059 55.430 54.840 -0.782 0.000 0.885 155 L CB 0.193 41.732 42.059 -0.867 0.000 1.131 155 L HN 0.633 nan 8.230 nan 0.000 0.498 156 Q N 3.850 123.409 119.800 -0.402 0.000 2.257 156 Q HA 0.702 5.042 4.340 -0.000 0.000 0.262 156 Q C -1.139 174.749 176.000 -0.187 0.000 0.997 156 Q CA -0.679 54.999 55.803 -0.207 0.000 0.873 156 Q CB 2.257 30.926 28.738 -0.115 0.000 1.312 156 Q HN 0.540 nan 8.270 nan 0.000 0.450 157 V N 0.484 120.332 119.914 -0.110 0.000 2.925 157 V HA 0.712 4.832 4.120 -0.000 0.000 0.311 157 V C -0.886 175.191 176.094 -0.028 0.000 1.104 157 V CA -0.841 61.408 62.300 -0.084 0.000 0.954 157 V CB 2.424 34.190 31.823 -0.095 0.000 1.022 157 V HN 0.508 nan 8.190 nan 0.000 0.427 158 V N 3.021 122.930 119.914 -0.009 0.000 2.891 158 V HA 0.593 4.713 4.120 -0.000 0.000 0.304 158 V C -1.539 174.567 176.094 0.020 0.000 1.171 158 V CA -0.499 61.820 62.300 0.033 0.000 0.943 158 V CB 2.647 34.511 31.823 0.068 0.000 1.037 158 V HN 0.955 nan 8.190 nan 0.000 0.427 159 N N 6.044 124.774 118.700 0.049 0.000 2.419 159 N HA 0.707 5.447 4.740 -0.000 0.000 0.277 159 N C -1.154 174.366 175.510 0.015 0.000 1.006 159 N CA -0.163 52.896 53.050 0.015 0.000 0.923 159 N CB 1.907 40.423 38.487 0.049 0.000 1.140 159 N HN 0.588 nan 8.380 nan 0.000 0.488 160 L N 2.358 123.547 121.223 -0.057 0.000 2.388 160 L HA 0.565 4.905 4.340 -0.000 0.000 0.264 160 L C -2.493 174.328 176.870 -0.081 0.000 0.998 160 L CA -2.062 52.695 54.840 -0.139 0.000 0.817 160 L CB 2.776 44.842 42.059 0.012 0.000 1.338 160 L HN 0.209 nan 8.230 nan 0.000 0.414 161 P HA 0.294 nan 4.420 nan 0.000 0.279 161 P C -0.525 176.762 177.300 -0.022 0.000 1.239 161 P CA -0.259 62.785 63.100 -0.094 0.000 0.789 161 P CB 0.747 32.349 31.700 -0.165 0.000 0.933 162 I N 2.015 122.594 120.570 0.014 0.000 2.634 162 I HA 0.091 4.261 4.170 -0.000 0.000 0.284 162 I C 0.196 176.237 176.117 -0.126 0.000 1.124 162 I CA -0.079 61.181 61.300 -0.067 0.000 1.417 162 I CB 0.612 38.519 38.000 -0.155 0.000 1.396 162 I HN 0.007 nan 8.210 nan 0.000 0.571 163 V N 5.533 125.343 119.914 -0.173 0.000 2.581 163 V HA 0.193 4.313 4.120 -0.000 0.000 0.303 163 V C 0.016 175.987 176.094 -0.206 0.000 1.041 163 V CA -0.915 61.236 62.300 -0.247 0.000 0.907 163 V CB 1.723 33.263 31.823 -0.471 0.000 0.994 163 V HN 0.704 nan 8.190 nan 0.000 0.442 164 E N 4.949 125.041 120.200 -0.180 0.000 2.414 164 E HA 0.096 4.446 4.350 -0.000 0.000 0.263 164 E C 0.722 177.259 176.600 -0.105 0.000 1.000 164 E CA -0.284 56.039 56.400 -0.129 0.000 0.914 164 E CB 0.781 30.419 29.700 -0.103 0.000 0.948 164 E HN 0.523 nan 8.360 nan 0.000 0.444 165 R N 2.240 122.707 120.500 -0.055 0.000 2.133 165 R HA -0.177 4.163 4.340 -0.000 0.000 0.245 165 R C -0.645 175.661 176.300 0.010 0.000 1.137 165 R CA 2.033 58.132 56.100 -0.002 0.000 0.947 165 R CB -1.608 28.709 30.300 0.027 0.000 0.865 165 R HN 0.452 nan 8.270 nan 0.000 0.437 166 P HA -0.136 nan 4.420 nan 0.000 0.216 166 P C 1.527 178.835 177.300 0.014 0.000 1.153 166 P CA 1.147 64.255 63.100 0.013 0.000 0.858 166 P CB 0.002 31.703 31.700 0.001 0.000 0.789 167 V N -0.903 118.991 119.914 -0.034 0.000 2.427 167 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 167 V C 2.517 178.581 176.094 -0.050 0.000 1.051 167 V CA 1.872 64.139 62.300 -0.056 0.000 1.048 167 V CB -1.415 30.316 31.823 -0.154 0.000 0.666 167 V HN 0.216 nan 8.190 nan 0.000 0.456 168 c N -0.225 118.323 118.600 -0.087 0.000 2.432 168 c HA -0.172 4.398 4.570 -0.000 0.000 0.277 168 c C 2.792 177.041 174.090 0.265 0.000 1.249 168 c CA 1.454 57.792 56.329 0.015 0.000 1.725 168 c CB -0.891 41.599 42.510 -0.032 0.000 2.028 168 c HN 0.612 nan 8.230 nan 0.000 0.477 169 K N 0.798 121.316 120.400 0.196 0.000 2.063 169 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 169 K C 1.001 177.703 176.600 0.170 0.000 1.048 169 K CA 1.843 58.246 56.287 0.194 0.000 0.928 169 K CB -0.224 32.352 32.500 0.126 0.000 0.713 169 K HN 0.446 nan 8.250 nan 0.000 0.442 170 D N -0.012 120.471 120.400 0.139 0.000 2.324 170 D HA -0.032 4.608 4.640 -0.000 0.000 0.235 170 D C 1.083 177.479 176.300 0.160 0.000 1.095 170 D CA 0.552 54.626 54.000 0.124 0.000 0.871 170 D CB 0.605 41.460 40.800 0.091 0.000 0.906 170 D HN 0.309 nan 8.370 nan 0.000 0.522 171 S N -1.332 114.507 115.700 0.230 0.000 2.524 171 S HA 0.082 4.552 4.470 -0.000 0.000 0.215 171 S C 0.824 175.575 174.600 0.251 0.000 0.986 171 S CA -0.272 58.092 58.200 0.274 0.000 0.911 171 S CB 0.824 64.293 63.200 0.448 0.000 0.805 171 S HN 0.064 nan 8.310 nan 0.000 0.501 172 T N -0.104 114.591 114.554 0.235 0.000 2.900 172 T HA 0.579 4.929 4.350 -0.000 0.000 0.303 172 T C -0.264 174.503 174.700 0.111 0.000 1.142 172 T CA -0.593 61.623 62.100 0.192 0.000 1.007 172 T CB 1.792 70.820 68.868 0.267 0.000 1.156 172 T HN -0.054 nan 8.240 nan 0.000 0.490 173 R N 1.797 122.332 120.500 0.057 0.000 2.280 173 R HA 0.449 4.789 4.340 -0.000 0.000 0.195 173 R C 0.467 176.744 176.300 -0.039 0.000 0.935 173 R CA 0.050 56.157 56.100 0.010 0.000 1.033 173 R CB -0.431 29.866 30.300 -0.005 0.000 0.964 173 R HN 0.628 nan 8.270 nan 0.000 0.489 174 I N 1.285 121.813 120.570 -0.070 0.000 2.529 174 I HA 0.090 4.260 4.170 -0.000 0.000 0.284 174 I C 0.763 176.801 176.117 -0.131 0.000 1.082 174 I CA -0.361 60.821 61.300 -0.196 0.000 1.406 174 I CB 0.716 38.443 38.000 -0.455 0.000 1.405 174 I HN -0.055 nan 8.210 nan 0.000 0.548 175 R N 6.330 126.742 120.500 -0.147 0.000 2.351 175 R HA 0.236 4.576 4.340 -0.000 0.000 0.318 175 R C -0.554 175.718 176.300 -0.048 0.000 1.055 175 R CA -0.497 55.557 56.100 -0.077 0.000 0.968 175 R CB 0.330 30.578 30.300 -0.087 0.000 0.974 175 R HN 0.438 nan 8.270 nan 0.000 0.439 176 I N 3.313 123.911 120.570 0.047 0.000 2.713 176 I HA 0.215 4.385 4.170 -0.000 0.000 0.300 176 I C 1.076 177.261 176.117 0.113 0.000 1.009 176 I CA -0.127 61.256 61.300 0.139 0.000 1.305 176 I CB 1.323 39.474 38.000 0.252 0.000 1.430 176 I HN 0.717 nan 8.210 nan 0.000 0.546 177 T N -1.169 113.473 114.554 0.147 0.000 2.888 177 T HA 0.376 4.726 4.350 -0.000 0.000 0.288 177 T C 0.404 175.186 174.700 0.136 0.000 1.063 177 T CA -0.640 61.521 62.100 0.102 0.000 1.010 177 T CB 1.844 70.749 68.868 0.061 0.000 1.214 177 T HN 0.443 nan 8.240 nan 0.000 0.533 178 D N 0.470 120.923 120.400 0.090 0.000 2.348 178 D HA -0.016 4.624 4.640 -0.000 0.000 0.216 178 D C 0.902 177.265 176.300 0.105 0.000 0.970 178 D CA 0.542 54.596 54.000 0.090 0.000 0.889 178 D CB -0.093 40.724 40.800 0.028 0.000 0.912 178 D HN 0.439 nan 8.370 nan 0.000 0.524 179 N N 0.566 119.331 118.700 0.107 0.000 2.421 179 N HA 0.052 4.792 4.740 -0.000 0.000 0.201 179 N C 0.429 176.102 175.510 0.271 0.000 1.198 179 N CA 0.241 53.370 53.050 0.132 0.000 0.838 179 N CB 0.202 38.722 38.487 0.055 0.000 1.011 179 N HN 0.422 nan 8.380 nan 0.000 0.463 180 M N -1.425 118.378 119.600 0.339 0.000 2.721 180 M HA 0.602 5.082 4.480 -0.000 0.000 0.271 180 M C -1.469 175.075 176.300 0.407 0.000 1.259 180 M CA -1.176 54.335 55.300 0.351 0.000 0.835 180 M CB 2.304 35.117 32.600 0.353 0.000 1.689 180 M HN -0.131 nan 8.290 nan 0.000 0.470 181 F N -0.302 119.725 119.950 0.128 0.000 2.685 181 F HA 0.926 5.453 4.527 -0.000 0.000 0.315 181 F C -1.250 174.410 175.800 -0.234 0.000 1.126 181 F CA -1.166 56.803 58.000 -0.052 0.000 0.950 181 F CB 1.005 39.904 39.000 -0.168 0.000 1.360 181 F HN 1.119 nan 8.300 nan 0.000 0.469 182 c N 1.625 120.077 118.600 -0.246 0.000 2.779 182 c HA 1.035 5.605 4.570 -0.000 0.000 0.314 182 c C -0.660 173.296 174.090 -0.224 0.000 1.231 182 c CA -0.034 55.940 56.329 -0.592 0.000 1.652 182 c CB 0.850 42.572 42.510 -1.314 0.000 2.198 182 c HN 1.667 nan 8.230 nan 0.000 0.483 183 A N 1.241 123.997 122.820 -0.106 0.000 2.549 183 A HA 0.735 5.055 4.320 -0.000 0.000 0.297 183 A C -1.668 176.002 177.584 0.143 0.000 1.061 183 A CA -0.459 51.578 52.037 0.000 0.000 0.690 183 A CB 0.680 19.691 19.000 0.018 0.000 1.287 183 A HN 0.915 nan 8.150 nan 0.000 0.402 184 Y N 1.434 121.862 120.300 0.213 0.000 2.359 184 Y HA 0.218 4.768 4.550 -0.000 0.000 0.330 184 Y C 1.515 177.558 175.900 0.238 0.000 1.143 184 Y CA 0.317 58.526 58.100 0.182 0.000 1.318 184 Y CB 1.074 39.599 38.460 0.108 0.000 1.234 184 Y HN 0.760 nan 8.280 nan 0.000 0.522 185 K N 2.220 122.861 120.400 0.401 0.000 2.504 185 K HA -0.062 4.258 4.320 -0.000 0.000 0.195 185 K C 0.140 176.869 176.600 0.214 0.000 1.036 185 K CA 0.314 56.806 56.287 0.341 0.000 0.984 185 K CB -0.077 32.568 32.500 0.242 0.000 0.788 185 K HN 0.637 nan 8.250 nan 0.000 0.488 186 K N 0.886 121.051 120.400 -0.390 0.000 2.406 186 K HA -0.269 4.051 4.320 -0.000 0.000 0.443 186 K C -0.111 176.282 176.600 -0.345 0.000 2.139 186 K CA 1.145 57.100 56.287 -0.554 0.000 1.603 186 K CB -0.166 31.626 32.500 -1.180 0.000 0.989 186 K HN 0.224 nan 8.250 nan 0.000 0.477 187 R N -0.435 120.008 120.500 -0.096 0.000 3.084 187 R HA 0.773 5.113 4.340 -0.000 0.000 0.234 187 R C -0.233 176.217 176.300 0.249 0.000 1.433 187 R CA -0.671 55.501 56.100 0.121 0.000 1.053 187 R CB 1.998 32.332 30.300 0.056 0.000 1.449 187 R HN 0.865 nan 8.270 nan 0.000 0.505 188 G N 0.807 109.727 108.800 0.199 0.000 2.521 188 G HA2 0.254 4.214 3.960 -0.000 0.000 0.589 188 G HA3 0.254 4.214 3.960 -0.000 0.000 0.589 188 G C -2.010 172.986 174.900 0.160 0.000 1.501 188 G CA -0.638 44.571 45.100 0.182 0.000 0.887 188 G HN 0.581 nan 8.290 nan 0.000 0.654 189 D N -0.404 120.076 120.400 0.132 0.000 2.755 189 D HA 0.763 5.403 4.640 -0.000 0.000 0.277 189 D C 0.373 176.750 176.300 0.129 0.000 1.261 189 D CA 0.682 54.762 54.000 0.134 0.000 0.759 189 D CB 1.471 42.331 40.800 0.099 0.000 1.279 189 D HN 1.208 nan 8.370 nan 0.000 0.420 190 A N 0.012 122.913 122.820 0.136 0.000 2.250 190 A HA 0.791 5.111 4.320 -0.000 0.000 0.283 190 A C 0.039 177.681 177.584 0.096 0.000 1.206 190 A CA -0.027 52.081 52.037 0.119 0.000 0.840 190 A CB 0.625 19.685 19.000 0.101 0.000 1.220 190 A HN 0.755 nan 8.150 nan 0.000 0.505 191 c N -1.949 116.714 118.600 0.105 0.000 3.272 191 c HA 0.494 5.064 4.570 -0.000 0.000 0.363 191 c C -1.195 172.979 174.090 0.140 0.000 1.514 191 c CA -0.720 55.682 56.329 0.122 0.000 1.185 191 c CB 0.675 43.255 42.510 0.116 0.000 1.716 191 c HN 0.939 nan 8.230 nan 0.000 0.440 192 E N 0.844 121.141 120.200 0.163 0.000 2.437 192 E HA 0.362 4.712 4.350 -0.000 0.000 0.263 192 E C 1.049 177.744 176.600 0.158 0.000 1.030 192 E CA 1.027 57.528 56.400 0.168 0.000 0.934 192 E CB -0.105 29.706 29.700 0.185 0.000 0.943 192 E HN 1.650 nan 8.360 nan 0.000 0.444 193 G N 2.805 111.703 108.800 0.164 0.000 2.253 193 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.251 193 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.251 193 G C 0.513 175.520 174.900 0.179 0.000 0.998 193 G CA 0.314 45.512 45.100 0.163 0.000 0.621 193 G HN 0.532 nan 8.290 nan 0.000 0.524 194 D N 0.843 121.344 120.400 0.168 0.000 2.350 194 D HA 0.213 4.853 4.640 -0.000 0.000 0.213 194 D C 1.302 177.700 176.300 0.162 0.000 1.031 194 D CA 0.564 54.662 54.000 0.163 0.000 0.861 194 D CB 0.240 41.123 40.800 0.138 0.000 0.926 194 D HN 0.350 nan 8.370 nan 0.000 0.520 195 S N -0.622 115.178 115.700 0.166 0.000 2.563 195 S HA 0.305 4.775 4.470 -0.000 0.000 0.284 195 S C 1.558 176.216 174.600 0.097 0.000 1.331 195 S CA 0.855 59.140 58.200 0.141 0.000 1.047 195 S CB 1.099 64.394 63.200 0.158 0.000 0.859 195 S HN 0.476 nan 8.310 nan 0.000 0.514 196 G N 2.030 110.884 108.800 0.089 0.000 2.299 196 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.237 196 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.237 196 G C 0.485 175.487 174.900 0.170 0.000 1.027 196 G CA -0.013 45.150 45.100 0.106 0.000 0.619 196 G HN 1.177 nan 8.290 nan 0.000 0.513 197 G N 1.850 110.760 108.800 0.185 0.000 2.559 197 G HA2 0.469 4.429 3.960 -0.000 0.000 0.235 197 G HA3 0.469 4.429 3.960 -0.000 0.000 0.235 197 G C -1.784 173.260 174.900 0.241 0.000 1.266 197 G CA 0.358 45.580 45.100 0.203 0.000 0.847 197 G HN 0.507 nan 8.290 nan 0.000 0.583 198 P HA 0.354 nan 4.420 nan 0.000 0.293 198 P C -1.419 176.048 177.300 0.278 0.000 1.291 198 P CA -0.745 62.513 63.100 0.262 0.000 0.867 198 P CB 1.727 33.559 31.700 0.219 0.000 1.074 199 F N 4.383 124.420 119.950 0.145 0.000 2.361 199 F HA 0.409 4.936 4.527 -0.000 0.000 0.364 199 F C -0.602 175.262 175.800 0.107 0.000 1.117 199 F CA -0.592 57.443 58.000 0.058 0.000 1.071 199 F CB 0.693 39.609 39.000 -0.140 0.000 1.188 199 F HN 0.158 nan 8.300 nan 0.000 0.464 200 V N 4.428 124.285 119.914 -0.094 0.000 2.919 200 V HA 0.727 4.847 4.120 -0.000 0.000 0.316 200 V C -0.676 175.474 176.094 0.093 0.000 1.077 200 V CA -0.976 61.383 62.300 0.098 0.000 0.977 200 V CB 2.046 33.983 31.823 0.191 0.000 1.039 200 V HN 0.825 nan 8.190 nan 0.000 0.441 201 M N 2.459 122.188 119.600 0.216 0.000 2.446 201 M HA 0.534 5.014 4.480 -0.000 0.000 0.294 201 M C -0.861 175.397 176.300 -0.069 0.000 1.158 201 M CA -0.548 54.804 55.300 0.086 0.000 0.899 201 M CB 2.769 35.400 32.600 0.052 0.000 1.687 201 M HN 0.782 nan 8.290 nan 0.000 0.455 202 K N 1.140 121.248 120.400 -0.487 0.000 2.227 202 K HA 0.392 4.712 4.320 -0.000 0.000 0.280 202 K C 0.181 176.558 176.600 -0.371 0.000 1.041 202 K CA -0.132 55.665 56.287 -0.816 0.000 0.905 202 K CB 1.607 33.271 32.500 -1.394 0.000 1.068 202 K HN 0.760 nan 8.250 nan 0.000 0.470 203 S N 3.491 119.079 115.700 -0.188 0.000 2.215 203 S HA -0.123 4.347 4.470 -0.000 0.000 0.153 203 S C 0.775 175.289 174.600 -0.143 0.000 1.352 203 S CA 1.226 59.367 58.200 -0.098 0.000 2.310 203 S CB -0.259 62.989 63.200 0.080 0.000 0.348 203 S HN 0.993 nan 8.310 nan 0.000 0.354 204 N N 1.767 120.464 118.700 -0.006 0.000 2.178 204 N HA -0.347 4.393 4.740 -0.000 0.000 0.229 204 N C 0.301 175.801 175.510 -0.018 0.000 1.390 204 N CA 1.899 54.953 53.050 0.007 0.000 0.820 204 N CB -2.439 36.079 38.487 0.051 0.000 1.303 204 N HN 0.825 nan 8.380 nan 0.000 0.628 205 N N -2.248 116.417 118.700 -0.059 0.000 2.800 205 N HA -0.257 4.483 4.740 -0.000 0.000 0.250 205 N C -1.074 174.349 175.510 -0.145 0.000 1.078 205 N CA 0.800 53.782 53.050 -0.114 0.000 0.804 205 N CB -0.443 38.004 38.487 -0.066 0.000 1.135 205 N HN 0.589 nan 8.380 nan 0.000 0.565 206 R N -0.551 119.877 120.500 -0.121 0.000 2.573 206 R HA 0.313 4.653 4.340 -0.000 0.000 0.272 206 R C -0.758 175.357 176.300 -0.307 0.000 1.009 206 R CA -0.325 55.664 56.100 -0.184 0.000 1.059 206 R CB 0.597 30.727 30.300 -0.283 0.000 1.112 206 R HN 0.089 nan 8.270 nan 0.000 0.517 207 W N 1.501 122.640 121.300 -0.269 0.000 2.390 207 W HA 0.302 4.962 4.660 -0.000 0.000 0.312 207 W C -0.608 175.605 176.519 -0.510 0.000 1.123 207 W CA -0.022 57.165 57.345 -0.264 0.000 1.202 207 W CB 0.640 29.947 29.460 -0.255 0.000 1.251 207 W HN 0.394 nan 8.180 nan 0.000 0.511 208 Y N 1.129 121.429 120.300 -0.001 0.000 2.429 208 Y HA 0.256 4.805 4.550 -0.000 0.000 0.342 208 Y C 0.128 176.019 175.900 -0.016 0.000 1.004 208 Y CA -1.394 56.679 58.100 -0.044 0.000 1.075 208 Y CB 1.805 40.249 38.460 -0.026 0.000 1.214 208 Y HN 0.291 nan 8.280 nan 0.000 0.455 209 Q N 2.574 122.444 119.800 0.116 0.000 2.377 209 Q HA 0.230 4.570 4.340 -0.000 0.000 0.249 209 Q C -0.072 176.067 176.000 0.232 0.000 1.005 209 Q CA -0.328 55.556 55.803 0.134 0.000 0.912 209 Q CB 0.766 29.544 28.738 0.068 0.000 1.223 209 Q HN 0.843 nan 8.270 nan 0.000 0.459 210 M N 1.921 121.698 119.600 0.295 0.000 2.394 210 M HA 0.275 4.755 4.480 -0.000 0.000 0.266 210 M C 0.527 177.043 176.300 0.360 0.000 1.098 210 M CA 0.768 56.225 55.300 0.261 0.000 1.149 210 M CB 0.736 33.450 32.600 0.190 0.000 1.369 210 M HN 0.591 nan 8.290 nan 0.000 0.450 211 G N -0.987 108.088 108.800 0.459 0.000 2.733 211 G HA2 0.715 4.675 3.960 -0.000 0.000 0.288 211 G HA3 0.715 4.675 3.960 -0.000 0.000 0.288 211 G C -1.521 173.592 174.900 0.354 0.000 1.373 211 G CA -0.641 44.692 45.100 0.388 0.000 0.895 211 G HN 0.090 nan 8.290 nan 0.000 0.479 212 I N 0.577 121.335 120.570 0.313 0.000 2.478 212 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 212 I C -0.064 176.214 176.117 0.269 0.000 1.042 212 I CA -0.998 60.473 61.300 0.286 0.000 1.067 212 I CB 2.309 40.438 38.000 0.214 0.000 1.233 212 I HN 0.126 nan 8.210 nan 0.000 0.431 213 V N 5.007 125.085 119.914 0.273 0.000 2.539 213 V HA -0.074 4.045 4.120 -0.000 0.000 0.300 213 V C 0.968 177.082 176.094 0.033 0.000 1.019 213 V CA 0.951 63.270 62.300 0.032 0.000 1.160 213 V CB 0.847 32.734 31.823 0.107 0.000 0.901 213 V HN 0.987 nan 8.190 nan 0.000 0.481 214 S N 5.254 120.906 115.700 -0.081 0.000 2.979 214 S HA 0.319 4.789 4.470 -0.000 0.000 0.243 214 S C 0.010 174.812 174.600 0.337 0.000 1.036 214 S CA 0.067 58.398 58.200 0.218 0.000 0.846 214 S CB 0.479 63.825 63.200 0.245 0.000 0.806 214 S HN 0.881 nan 8.310 nan 0.000 0.568 215 W N -0.370 120.912 121.300 -0.030 0.000 2.895 215 W HA 0.626 5.286 4.660 -0.000 0.000 0.377 215 W C -0.440 176.092 176.519 0.020 0.000 1.191 215 W CA -0.481 56.844 57.345 -0.034 0.000 1.179 215 W CB 0.268 29.676 29.460 -0.087 0.000 1.469 215 W HN 0.468 nan 8.180 nan 0.000 0.577 216 G N 0.115 109.140 108.800 0.376 0.000 2.430 216 G HA2 0.501 4.461 3.960 -0.000 0.000 0.300 216 G HA3 0.501 4.461 3.960 -0.000 0.000 0.300 216 G C -2.041 173.058 174.900 0.333 0.000 1.330 216 G CA -0.817 44.435 45.100 0.252 0.000 0.813 216 G HN 0.533 nan 8.290 nan 0.000 0.487 220 c N 0.527 119.239 118.600 0.186 0.000 3.206 220 c HA 0.800 5.370 4.570 -0.000 0.000 0.206 220 c C 0.264 174.400 174.090 0.076 0.000 1.836 220 c CA -0.509 55.893 56.329 0.121 0.000 1.382 220 c CB -1.498 41.084 42.510 0.120 0.000 2.405 220 c HN 0.623 nan 8.230 nan 0.000 0.516 221 R N 0.352 120.858 120.500 0.010 0.000 3.681 221 R HA 0.135 4.475 4.340 -0.000 0.000 0.252 221 R C -2.049 174.222 176.300 -0.049 0.000 1.000 221 R CA -0.679 55.424 56.100 0.004 0.000 1.056 221 R CB 0.541 30.865 30.300 0.040 0.000 1.243 221 R HN 0.198 nan 8.270 nan 0.000 0.549 222 D N 0.883 121.265 120.400 -0.031 0.000 2.488 222 D HA 0.183 4.823 4.640 -0.000 0.000 0.238 222 D C 1.403 177.656 176.300 -0.079 0.000 1.138 222 D CA 2.165 56.137 54.000 -0.047 0.000 0.873 222 D CB 0.911 41.708 40.800 -0.005 0.000 1.183 222 D HN 0.783 nan 8.370 nan 0.000 0.458 223 G N 1.143 109.858 108.800 -0.141 0.000 2.184 223 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 223 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 223 G C 0.500 175.231 174.900 -0.283 0.000 0.975 223 G CA 0.598 45.626 45.100 -0.120 0.000 0.642 223 G HN 0.460 nan 8.290 nan 0.000 0.536 224 K N -0.669 119.452 120.400 -0.465 0.000 2.221 224 K HA 0.821 5.141 4.320 -0.000 0.000 0.243 224 K C -0.719 175.395 176.600 -0.810 0.000 0.968 224 K CA -0.705 55.356 56.287 -0.376 0.000 0.846 224 K CB 1.011 33.454 32.500 -0.094 0.000 1.141 224 K HN 0.186 nan 8.250 nan 0.000 0.434 225 Y N -1.136 119.194 120.300 0.049 0.000 2.553 225 Y HA 0.507 5.057 4.550 -0.000 0.000 0.347 225 Y C 0.599 176.396 175.900 -0.172 0.000 1.019 225 Y CA -1.329 56.715 58.100 -0.093 0.000 1.032 225 Y CB 2.132 40.447 38.460 -0.241 0.000 1.284 225 Y HN 0.645 nan 8.280 nan 0.000 0.466 226 G N 1.339 110.106 108.800 -0.054 0.000 2.415 226 G HA2 0.466 4.426 3.960 -0.000 0.000 0.269 226 G HA3 0.466 4.426 3.960 -0.000 0.000 0.269 226 G C -1.408 173.148 174.900 -0.574 0.000 1.209 226 G CA -0.125 44.842 45.100 -0.221 0.000 0.835 226 G HN 0.317 nan 8.290 nan 0.000 0.534 227 F N 0.380 119.771 119.950 -0.931 0.000 2.450 227 F HA 0.582 5.109 4.527 -0.000 0.000 0.332 227 F C -0.391 174.744 175.800 -1.108 0.000 1.093 227 F CA -0.435 56.947 58.000 -1.031 0.000 1.003 227 F CB 2.033 39.995 39.000 -1.730 0.000 1.151 227 F HN 0.333 nan 8.300 nan 0.000 0.474 228 Y N -0.321 119.608 120.300 -0.617 0.000 2.499 228 Y HA 0.410 4.960 4.550 -0.000 0.000 0.347 228 Y C 0.120 175.805 175.900 -0.357 0.000 0.987 228 Y CA -1.476 56.275 58.100 -0.582 0.000 1.044 228 Y CB 1.543 39.346 38.460 -1.095 0.000 1.245 228 Y HN 0.396 nan 8.280 nan 0.000 0.461 229 T N 2.549 117.141 114.554 0.063 0.000 2.853 229 T HA -0.036 4.314 4.350 -0.000 0.000 0.298 229 T C -0.238 174.627 174.700 0.276 0.000 0.978 229 T CA -0.034 62.176 62.100 0.183 0.000 1.152 229 T CB -0.217 68.769 68.868 0.197 0.000 0.914 229 T HN 0.450 nan 8.240 nan 0.000 0.539 230 H N 4.560 123.788 119.070 0.263 0.000 3.157 230 H HA 0.173 4.729 4.556 -0.000 0.000 0.260 230 H C 0.994 176.493 175.328 0.286 0.000 1.232 230 H CA -0.643 55.631 56.048 0.378 0.000 1.488 230 H CB -0.063 29.900 29.762 0.335 0.000 1.548 230 H HN 0.386 nan 8.280 nan 0.000 0.487 231 V N 6.052 126.262 119.914 0.494 0.000 2.255 231 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 231 V C 2.230 178.562 176.094 0.397 0.000 1.051 231 V CA 1.928 64.464 62.300 0.392 0.000 1.018 231 V CB -0.946 31.072 31.823 0.325 0.000 0.641 231 V HN 0.607 nan 8.190 nan 0.000 0.445 232 F N 1.198 121.371 119.950 0.372 0.000 2.120 232 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 232 F C 2.578 178.463 175.800 0.142 0.000 1.095 232 F CA 1.833 59.981 58.000 0.247 0.000 1.249 232 F CB -0.340 38.816 39.000 0.260 0.000 0.995 232 F HN -0.044 nan 8.300 nan 0.000 0.480 233 R N -0.098 120.410 120.500 0.014 0.000 2.241 233 R HA -0.066 4.274 4.340 -0.000 0.000 0.224 233 R C 1.523 177.761 176.300 -0.104 0.000 1.101 233 R CA 1.133 57.106 56.100 -0.212 0.000 0.995 233 R CB -0.288 29.803 30.300 -0.348 0.000 0.870 233 R HN 0.375 nan 8.270 nan 0.000 0.463 234 L N -0.314 120.925 121.223 0.027 0.000 2.728 234 L HA 0.141 4.481 4.340 -0.000 0.000 0.238 234 L C 1.696 178.658 176.870 0.153 0.000 1.143 234 L CA -0.203 54.725 54.840 0.148 0.000 0.937 234 L CB 0.153 42.362 42.059 0.250 0.000 1.225 234 L HN -0.101 nan 8.230 nan 0.000 0.507 235 K N 1.607 121.983 120.400 -0.040 0.000 2.089 235 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 235 K C 1.913 178.470 176.600 -0.071 0.000 1.048 235 K CA 1.750 57.979 56.287 -0.096 0.000 0.926 235 K CB 0.037 32.335 32.500 -0.337 0.000 0.714 235 K HN 0.183 nan 8.250 nan 0.000 0.448 236 K N -1.340 119.021 120.400 -0.065 0.000 2.057 236 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 236 K C 2.068 178.666 176.600 -0.003 0.000 1.049 236 K CA 1.593 57.854 56.287 -0.043 0.000 0.931 236 K CB -0.392 32.092 32.500 -0.028 0.000 0.714 236 K HN 0.355 nan 8.250 nan 0.000 0.440 237 W N 2.001 123.257 121.300 -0.075 0.000 2.388 237 W HA -0.070 4.590 4.660 -0.000 0.000 0.294 237 W C 1.505 177.945 176.519 -0.132 0.000 1.212 237 W CA 0.957 58.239 57.345 -0.105 0.000 1.271 237 W CB -0.143 29.262 29.460 -0.092 0.000 1.126 237 W HN -0.108 nan 8.180 nan 0.000 0.535 238 I N 0.813 121.267 120.570 -0.194 0.000 2.142 238 I HA -0.386 3.784 4.170 -0.000 0.000 0.240 238 I C 2.516 178.305 176.117 -0.546 0.000 1.078 238 I CA 1.899 62.913 61.300 -0.478 0.000 1.343 238 I CB -0.837 37.087 38.000 -0.126 0.000 1.046 238 I HN 0.089 nan 8.210 nan 0.000 0.405 239 Q N 0.509 120.103 119.800 -0.345 0.000 2.084 239 Q HA -0.275 4.065 4.340 -0.000 0.000 0.202 239 Q C 2.173 177.946 176.000 -0.379 0.000 0.978 239 Q CA 1.589 57.201 55.803 -0.318 0.000 0.844 239 Q CB -0.224 28.396 28.738 -0.196 0.000 0.898 239 Q HN 0.221 nan 8.270 nan 0.000 0.426 240 K N 0.941 121.111 120.400 -0.384 0.000 2.063 240 K HA -0.156 4.163 4.320 -0.000 0.000 0.208 240 K C 1.863 178.166 176.600 -0.495 0.000 1.048 240 K CA 1.535 57.597 56.287 -0.374 0.000 0.928 240 K CB -0.488 31.835 32.500 -0.296 0.000 0.713 240 K HN 0.229 nan 8.250 nan 0.000 0.442 241 V N -0.720 118.756 119.914 -0.730 0.000 2.446 241 V HA -0.059 4.061 4.120 -0.000 0.000 0.244 241 V C 1.991 177.648 176.094 -0.729 0.000 1.039 241 V CA 1.020 62.852 62.300 -0.779 0.000 1.045 241 V CB -0.327 30.851 31.823 -1.074 0.000 0.681 241 V HN 0.190 nan 8.190 nan 0.000 0.459 242 I N 1.587 121.620 120.570 -0.895 0.000 2.118 242 I HA -0.200 3.970 4.170 -0.000 0.000 0.241 242 I C 2.039 177.890 176.117 -0.444 0.000 1.070 242 I CA 2.238 62.930 61.300 -1.013 0.000 1.327 242 I CB -1.408 36.056 38.000 -0.893 0.000 1.034 242 I HN 0.407 nan 8.210 nan 0.000 0.405 243 D N -0.133 120.063 120.400 -0.339 0.000 2.328 243 D HA -0.059 4.581 4.640 -0.000 0.000 0.226 243 D C 1.935 178.121 176.300 -0.190 0.000 1.066 243 D CA 0.145 54.033 54.000 -0.187 0.000 0.861 243 D CB 0.097 40.798 40.800 -0.165 0.000 0.912 243 D HN 0.289 nan 8.370 nan 0.000 0.521 244 Q N -0.110 119.524 119.800 -0.278 0.000 2.061 244 Q HA -0.085 4.255 4.340 -0.000 0.000 0.204 244 Q C -0.191 175.467 176.000 -0.570 0.000 0.984 244 Q CA 1.211 56.738 55.803 -0.460 0.000 0.846 244 Q CB 0.053 28.428 28.738 -0.606 0.000 0.902 244 Q HN 0.140 nan 8.270 nan 0.000 0.421 245 F N -0.919 119.042 119.950 0.018 0.000 2.522 245 F HA 0.541 5.068 4.527 -0.000 0.000 0.324 245 F C 0.850 176.687 175.800 0.062 0.000 1.077 245 F CA -1.127 56.904 58.000 0.051 0.000 0.944 245 F CB 1.245 40.298 39.000 0.088 0.000 1.175 245 F HN -0.024 nan 8.300 nan 0.000 0.468 246 G N 2.461 111.399 108.800 0.230 0.000 2.138 246 G HA2 0.353 4.313 3.960 -0.000 0.000 0.256 246 G HA3 0.353 4.313 3.960 -0.000 0.000 0.256 246 G C -0.369 174.619 174.900 0.146 0.000 1.141 246 G CA 0.712 45.898 45.100 0.144 0.000 0.967 246 G HN 0.935 nan 8.290 nan 0.000 0.435 247 E N 0.000 120.276 120.200 0.126 0.000 2.725 247 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 247 E CA 0.000 56.474 56.400 0.124 0.000 0.976 247 E CB 0.000 29.766 29.700 0.110 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440