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 2a1d_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDRL GS 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 0.000 176.153 176.117 0.060 0.000 1.063 16 I CA 0.000 61.336 61.300 0.060 0.000 1.566 16 I CB 0.000 38.026 38.000 0.043 0.000 1.214 17 V N 5.866 125.821 119.914 0.069 0.000 2.509 17 V HA 0.439 4.558 4.120 -0.000 0.000 0.284 17 V C 0.881 177.012 176.094 0.063 0.000 1.047 17 V CA -0.253 62.085 62.300 0.063 0.000 0.952 17 V CB 1.159 33.020 31.823 0.065 0.000 0.988 17 V HN 0.864 nan 8.190 nan 0.000 0.469 18 E N 1.281 121.509 120.200 0.047 0.000 2.791 18 E HA -0.178 4.172 4.350 -0.000 0.000 0.271 18 E C 0.805 177.430 176.600 0.042 0.000 1.044 18 E CA 0.988 57.410 56.400 0.036 0.000 0.814 18 E CB -1.402 28.316 29.700 0.030 0.000 1.400 18 E HN 1.031 nan 8.360 nan 0.000 0.423 19 G N 0.092 108.917 108.800 0.042 0.000 2.447 19 G HA2 0.267 4.227 3.960 -0.000 0.000 0.269 19 G HA3 0.267 4.227 3.960 -0.000 0.000 0.269 19 G C 0.070 174.986 174.900 0.025 0.000 1.455 19 G CA 0.572 45.693 45.100 0.035 0.000 1.061 19 G HN 0.153 nan 8.290 nan 0.000 0.545 20 Q N -1.216 118.591 119.800 0.012 0.000 2.616 20 Q HA 0.109 4.449 4.340 -0.000 0.000 0.254 20 Q C -2.023 173.974 176.000 -0.006 0.000 0.975 20 Q CA -0.724 55.086 55.803 0.012 0.000 0.976 20 Q CB 1.247 29.997 28.738 0.021 0.000 1.594 20 Q HN 0.482 nan 8.270 nan 0.000 0.425 21 D N 2.338 122.740 120.400 0.003 0.000 2.520 21 D HA 0.247 4.887 4.640 -0.000 0.000 0.243 21 D C 0.208 176.513 176.300 0.008 0.000 1.160 21 D CA 0.898 54.894 54.000 -0.007 0.000 0.877 21 D CB 0.835 41.654 40.800 0.032 0.000 1.150 21 D HN 0.600 nan 8.370 nan 0.000 0.494 22 A N 3.326 126.128 122.820 -0.029 0.000 2.346 22 A HA 0.178 4.498 4.320 -0.000 0.000 0.255 22 A C 0.274 177.955 177.584 0.162 0.000 1.113 22 A CA -0.349 51.700 52.037 0.020 0.000 0.798 22 A CB 0.303 19.276 19.000 -0.044 0.000 1.073 22 A HN 0.594 nan 8.150 nan 0.000 0.502 23 E N 0.448 120.708 120.200 0.100 0.000 2.028 23 E HA 0.325 4.675 4.350 -0.000 0.000 0.266 23 E C -0.489 176.134 176.600 0.037 0.000 0.962 23 E CA -0.625 55.821 56.400 0.078 0.000 0.784 23 E CB 1.273 30.986 29.700 0.021 0.000 1.114 23 E HN 0.546 nan 8.360 nan 0.000 0.414 24 V N 3.915 123.802 119.914 -0.045 0.000 3.067 24 V HA -0.174 3.946 4.120 -0.000 0.000 0.285 24 V C 1.092 177.173 176.094 -0.020 0.000 1.308 24 V CA 2.112 64.283 62.300 -0.216 0.000 1.374 24 V CB -0.696 30.834 31.823 -0.488 0.000 0.808 24 V HN 1.029 nan 8.190 nan 0.000 0.448 25 G N 3.906 112.728 108.800 0.035 0.000 2.130 25 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 25 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 25 G C 0.219 175.021 174.900 -0.163 0.000 0.999 25 G CA 0.302 45.392 45.100 -0.017 0.000 0.686 25 G HN 1.514 nan 8.290 nan 0.000 0.515 26 L N 0.086 121.205 121.223 -0.174 0.000 2.298 26 L HA 0.591 4.931 4.340 -0.000 0.000 0.209 26 L C 1.354 177.929 176.870 -0.491 0.000 1.084 26 L CA 2.089 56.770 54.840 -0.265 0.000 0.816 26 L CB 0.509 42.471 42.059 -0.161 0.000 0.967 26 L HN 0.159 nan 8.230 nan 0.000 0.460 27 S N 0.642 116.030 115.700 -0.520 0.000 2.300 27 S HA 0.299 4.769 4.470 -0.000 0.000 0.172 27 S C -1.963 172.100 174.600 -0.896 0.000 1.484 27 S CA -0.748 56.937 58.200 -0.858 0.000 1.265 27 S CB 0.683 63.622 63.200 -0.434 0.000 1.313 27 S HN 0.148 nan 8.310 nan 0.000 0.387 28 P HA -0.149 nan 4.420 nan 0.000 0.217 28 P C 1.235 178.350 177.300 -0.309 0.000 1.158 28 P CA 1.571 64.388 63.100 -0.471 0.000 0.887 28 P CB -0.332 31.149 31.700 -0.364 0.000 0.792 29 W N 0.271 121.573 121.300 0.002 0.000 2.747 29 W HA 0.114 4.774 4.660 -0.000 0.000 0.244 29 W C 0.756 177.293 176.519 0.031 0.000 1.270 29 W CA -0.490 56.861 57.345 0.010 0.000 1.333 29 W CB -2.078 27.367 29.460 -0.024 0.000 1.139 29 W HN -0.021 nan 8.180 nan 0.000 0.662 30 Q N 2.175 122.013 119.800 0.063 0.000 2.286 30 Q HA 0.291 4.630 4.340 -0.000 0.000 0.265 30 Q C -0.505 175.590 176.000 0.158 0.000 1.080 30 Q CA -0.004 55.870 55.803 0.119 0.000 0.906 30 Q CB 0.611 29.317 28.738 -0.054 0.000 1.227 30 Q HN 0.131 nan 8.270 nan 0.000 0.409 31 V N 4.683 124.718 119.914 0.203 0.000 3.096 31 V HA 0.498 4.617 4.120 -0.000 0.000 0.319 31 V C 0.017 176.282 176.094 0.285 0.000 1.082 31 V CA -0.951 61.478 62.300 0.214 0.000 1.022 31 V CB 1.845 33.775 31.823 0.177 0.000 1.103 31 V HN 0.924 nan 8.190 nan 0.000 0.455 32 M N 2.900 122.671 119.600 0.285 0.000 2.060 32 M HA 0.445 4.925 4.480 -0.000 0.000 0.275 32 M C -1.671 174.764 176.300 0.225 0.000 0.919 32 M CA -0.478 55.022 55.300 0.334 0.000 0.970 32 M CB 0.992 33.794 32.600 0.336 0.000 1.670 32 M HN 0.546 nan 8.290 nan 0.000 0.440 33 L N 5.384 126.724 121.223 0.193 0.000 2.485 33 L HA 0.240 4.580 4.340 -0.000 0.000 0.279 33 L C -1.134 175.837 176.870 0.168 0.000 1.124 33 L CA 0.171 55.099 54.840 0.147 0.000 0.888 33 L CB 0.154 42.268 42.059 0.092 0.000 1.217 33 L HN 0.661 nan 8.230 nan 0.000 0.464 34 F N 4.743 124.692 119.950 -0.001 0.000 2.480 34 F HA 0.500 5.027 4.527 -0.000 0.000 0.329 34 F C 0.492 176.273 175.800 -0.031 0.000 1.091 34 F CA -0.679 57.305 58.000 -0.027 0.000 0.972 34 F CB 1.267 40.235 39.000 -0.053 0.000 1.150 34 F HN 0.428 nan 8.300 nan 0.000 0.467 35 R N 1.980 122.262 120.500 -0.363 0.000 2.523 35 R HA 0.469 4.808 4.340 -0.000 0.000 0.216 35 R C -0.626 175.627 176.300 -0.077 0.000 1.279 35 R CA -0.504 55.485 56.100 -0.185 0.000 1.015 35 R CB 0.731 30.887 30.300 -0.240 0.000 1.756 35 R HN 0.624 nan 8.270 nan 0.000 0.528 36 S N 1.081 116.779 115.700 -0.004 0.000 2.528 36 S HA 0.285 4.755 4.470 -0.000 0.000 0.277 36 S C -1.983 172.589 174.600 -0.046 0.000 1.297 36 S CA -1.375 56.812 58.200 -0.022 0.000 1.052 36 S CB 0.424 63.619 63.200 -0.009 0.000 0.917 36 S HN 0.474 nan 8.310 nan 0.000 0.492 37 P HA 0.120 nan 4.420 nan 0.000 0.276 37 P C -0.855 176.383 177.300 -0.104 0.000 1.235 37 P CA -0.360 62.703 63.100 -0.060 0.000 0.772 37 P CB 0.337 32.002 31.700 -0.059 0.000 0.871 38 Q N 1.765 121.528 119.800 -0.062 0.000 2.520 38 Q HA -0.052 4.288 4.340 -0.000 0.000 0.320 38 Q C 0.180 175.986 176.000 -0.324 0.000 1.104 38 Q CA 1.297 57.035 55.803 -0.108 0.000 1.062 38 Q CB 0.045 28.864 28.738 0.136 0.000 1.005 38 Q HN 0.468 nan 8.270 nan 0.000 0.390 39 E N 3.229 123.000 120.200 -0.714 0.000 2.354 39 E HA 0.211 4.561 4.350 -0.000 0.000 0.283 39 E C -1.820 174.323 176.600 -0.762 0.000 0.938 39 E CA -0.866 55.197 56.400 -0.563 0.000 0.777 39 E CB 1.081 30.600 29.700 -0.301 0.000 1.222 39 E HN 0.381 nan 8.360 nan 0.000 0.423 40 L N 5.469 126.413 121.223 -0.466 0.000 2.361 40 L HA 0.225 4.565 4.340 -0.000 0.000 0.278 40 L C -0.128 176.658 176.870 -0.139 0.000 1.113 40 L CA 0.542 55.225 54.840 -0.261 0.000 0.849 40 L CB 0.519 42.535 42.059 -0.071 0.000 1.155 40 L HN 0.832 nan 8.230 nan 0.000 0.452 41 L N 3.554 124.724 121.223 -0.088 0.000 2.265 41 L HA 0.238 4.578 4.340 -0.000 0.000 0.195 41 L C 0.286 177.169 176.870 0.022 0.000 1.083 41 L CA 0.330 55.148 54.840 -0.038 0.000 0.798 41 L CB 0.149 42.181 42.059 -0.045 0.000 0.989 41 L HN 0.606 nan 8.230 nan 0.000 0.472 42 c N -2.117 116.521 118.600 0.063 0.000 3.314 42 c HA 0.612 5.181 4.570 -0.000 0.000 0.344 42 c C 0.449 174.634 174.090 0.160 0.000 1.461 42 c CA -1.032 55.351 56.329 0.090 0.000 1.249 42 c CB 0.830 43.356 42.510 0.027 0.000 1.632 42 c HN 0.456 nan 8.230 nan 0.000 0.452 43 G N -0.192 108.704 108.800 0.160 0.000 2.543 43 G HA2 0.833 4.793 3.960 -0.000 0.000 0.290 43 G HA3 0.833 4.793 3.960 -0.000 0.000 0.290 43 G C -0.475 174.521 174.900 0.160 0.000 1.310 43 G CA 0.481 45.696 45.100 0.193 0.000 1.025 43 G HN 1.606 nan 8.290 nan 0.000 0.502 44 A N -1.797 121.127 122.820 0.172 0.000 2.588 44 A HA 0.798 5.118 4.320 -0.000 0.000 0.309 44 A C -0.799 176.900 177.584 0.191 0.000 1.173 44 A CA 0.012 52.148 52.037 0.166 0.000 0.631 44 A CB 1.018 20.111 19.000 0.156 0.000 1.364 44 A HN 1.548 nan 8.150 nan 0.000 0.526 45 S N -0.723 115.093 115.700 0.193 0.000 2.614 45 S HA 0.557 5.027 4.470 -0.000 0.000 0.275 45 S C -1.830 172.896 174.600 0.210 0.000 1.161 45 S CA -0.384 57.945 58.200 0.216 0.000 0.969 45 S CB 1.018 64.321 63.200 0.172 0.000 1.059 45 S HN 1.445 nan 8.310 nan 0.000 0.482 46 L N 6.921 128.293 121.223 0.248 0.000 2.265 46 L HA 0.591 4.931 4.340 -0.000 0.000 0.288 46 L C 0.580 177.564 176.870 0.190 0.000 1.058 46 L CA 0.160 55.130 54.840 0.216 0.000 0.809 46 L CB 0.711 42.900 42.059 0.216 0.000 1.179 46 L HN 0.792 nan 8.230 nan 0.000 0.429 47 I N 1.079 121.751 120.570 0.170 0.000 4.082 47 I HA 0.386 4.556 4.170 -0.000 0.000 0.337 47 I C 0.481 176.660 176.117 0.103 0.000 1.352 47 I CA 0.436 61.801 61.300 0.108 0.000 1.097 47 I CB -0.044 38.015 38.000 0.099 0.000 1.048 47 I HN 0.639 nan 8.210 nan 0.000 0.393 48 S N 1.216 117.009 115.700 0.154 0.000 4.006 48 S HA 0.203 4.673 4.470 -0.000 0.000 0.292 48 S C -0.441 174.249 174.600 0.149 0.000 1.069 48 S CA 0.262 58.550 58.200 0.147 0.000 1.237 48 S CB 0.452 63.777 63.200 0.208 0.000 1.706 48 S HN 0.344 nan 8.310 nan 0.000 0.569 49 D N -0.421 120.071 120.400 0.154 0.000 2.479 49 D HA 0.338 4.978 4.640 -0.000 0.000 0.218 49 D C 0.970 177.320 176.300 0.084 0.000 1.177 49 D CA -0.286 53.782 54.000 0.114 0.000 0.830 49 D CB 0.168 41.027 40.800 0.098 0.000 1.014 49 D HN 0.620 nan 8.370 nan 0.000 0.503 50 R N -1.650 118.910 120.500 0.099 0.000 2.495 50 R HA 0.189 4.529 4.340 -0.000 0.000 0.299 50 R C -1.183 174.949 176.300 -0.281 0.000 0.902 50 R CA -0.564 55.494 56.100 -0.070 0.000 1.103 50 R CB -0.307 29.942 30.300 -0.084 0.000 1.750 50 R HN 0.033 nan 8.270 nan 0.000 0.480 51 W N 1.488 122.816 121.300 0.048 0.000 2.587 51 W HA 0.642 5.302 4.660 -0.000 0.000 0.324 51 W C -0.608 175.950 176.519 0.065 0.000 1.040 51 W CA -0.838 56.539 57.345 0.054 0.000 1.222 51 W CB 2.182 31.668 29.460 0.044 0.000 1.381 51 W HN -0.157 nan 8.180 nan 0.000 0.483 52 V N 5.853 125.917 119.914 0.251 0.000 2.709 52 V HA 0.647 4.767 4.120 -0.000 0.000 0.308 52 V C -1.612 174.622 176.094 0.234 0.000 1.062 52 V CA -1.145 61.278 62.300 0.205 0.000 0.901 52 V CB 1.755 33.656 31.823 0.130 0.000 1.003 52 V HN 0.420 nan 8.190 nan 0.000 0.425 53 L N 5.949 127.303 121.223 0.218 0.000 2.307 53 L HA 0.874 5.214 4.340 -0.000 0.000 0.284 53 L C -0.092 176.892 176.870 0.190 0.000 1.023 53 L CA 0.802 55.774 54.840 0.220 0.000 0.810 53 L CB 1.864 44.048 42.059 0.208 0.000 1.231 53 L HN 0.880 nan 8.230 nan 0.000 0.423 54 T N 3.009 117.672 114.554 0.183 0.000 2.812 54 T HA 0.714 5.064 4.350 -0.000 0.000 0.294 54 T C -1.088 173.677 174.700 0.110 0.000 1.159 54 T CA -0.176 62.005 62.100 0.135 0.000 1.008 54 T CB 1.419 70.344 68.868 0.095 0.000 1.289 54 T HN 0.794 nan 8.240 nan 0.000 0.514 55 A N 1.624 124.473 122.820 0.050 0.000 2.476 55 A HA 0.552 4.872 4.320 -0.000 0.000 0.275 55 A C 1.717 179.246 177.584 -0.092 0.000 1.133 55 A CA 0.475 52.515 52.037 0.005 0.000 0.797 55 A CB -0.667 18.300 19.000 -0.054 0.000 1.081 55 A HN 1.227 nan 8.150 nan 0.000 0.510 56 A N 2.403 125.175 122.820 -0.080 0.000 1.985 56 A HA -0.283 4.036 4.320 -0.000 0.000 0.223 56 A C 1.875 179.296 177.584 -0.272 0.000 1.189 56 A CA 2.202 54.087 52.037 -0.254 0.000 0.658 56 A CB -1.073 17.567 19.000 -0.601 0.000 0.820 56 A HN 1.174 nan 8.150 nan 0.000 0.464 57 H N -2.267 116.715 119.070 -0.146 0.000 2.555 57 H HA 0.015 4.571 4.556 -0.000 0.000 0.269 57 H C 1.809 177.147 175.328 0.016 0.000 0.988 57 H CA 1.051 57.106 56.048 0.012 0.000 1.178 57 H CB -0.753 29.119 29.762 0.183 0.000 1.373 57 H HN 0.446 nan 8.280 nan 0.000 0.588 58 c N 1.282 119.649 118.600 -0.389 0.000 2.432 58 c HA 0.112 4.682 4.570 -0.000 0.000 0.280 58 c C 1.629 175.667 174.090 -0.087 0.000 1.353 58 c CA -0.031 56.146 56.329 -0.252 0.000 1.766 58 c CB -0.760 41.625 42.510 -0.208 0.000 1.924 58 c HN 0.371 nan 8.230 nan 0.000 0.509 59 L N 0.323 121.505 121.223 -0.068 0.000 2.448 59 L HA 0.424 4.764 4.340 -0.000 0.000 0.258 59 L C 0.760 177.612 176.870 -0.030 0.000 1.104 59 L CA -0.084 54.733 54.840 -0.038 0.000 0.800 59 L CB 0.538 42.580 42.059 -0.030 0.000 1.241 59 L HN 0.159 nan 8.230 nan 0.000 0.472 60 T N -3.228 111.310 114.554 -0.027 0.000 2.949 60 T HA 0.336 4.686 4.350 -0.000 0.000 0.287 60 T C 1.192 175.872 174.700 -0.032 0.000 1.034 60 T CA -0.282 61.800 62.100 -0.028 0.000 1.018 60 T CB 1.472 70.326 68.868 -0.025 0.000 1.135 60 T HN 0.402 nan 8.240 nan 0.000 0.532 61 V N -0.512 119.376 119.914 -0.043 0.000 2.277 61 V HA -0.252 3.868 4.120 -0.000 0.000 0.253 61 V C 2.017 178.090 176.094 -0.035 0.000 1.067 61 V CA 2.306 64.576 62.300 -0.050 0.000 1.047 61 V CB -1.237 30.547 31.823 -0.065 0.000 0.649 61 V HN 0.876 nan 8.190 nan 0.000 0.447 62 D N 0.535 120.917 120.400 -0.030 0.000 2.097 62 D HA -0.160 4.479 4.640 -0.000 0.000 0.195 62 D C 1.916 178.206 176.300 -0.016 0.000 0.989 62 D CA 1.894 55.880 54.000 -0.023 0.000 0.827 62 D CB -0.425 40.362 40.800 -0.021 0.000 0.966 62 D HN 0.537 nan 8.370 nan 0.000 0.456 63 D N 0.141 120.530 120.400 -0.018 0.000 2.228 63 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 63 D C 0.657 176.953 176.300 -0.007 0.000 0.988 63 D CA 0.940 54.929 54.000 -0.017 0.000 0.864 63 D CB 0.040 40.825 40.800 -0.025 0.000 0.928 63 D HN 0.262 nan 8.370 nan 0.000 0.469 64 L N -2.174 119.050 121.223 0.002 0.000 2.357 64 L HA 0.721 5.061 4.340 -0.000 0.000 0.244 64 L C -1.466 175.428 176.870 0.040 0.000 1.115 64 L CA -1.871 52.988 54.840 0.031 0.000 0.919 64 L CB 0.565 42.638 42.059 0.023 0.000 1.532 64 L HN -0.162 nan 8.230 nan 0.000 0.416 65 L N -1.197 120.075 121.223 0.081 0.000 2.611 65 L HA 0.858 5.198 4.340 -0.000 0.000 0.260 65 L C -0.298 176.618 176.870 0.077 0.000 0.924 65 L CA -0.829 54.041 54.840 0.050 0.000 0.901 65 L CB 0.782 42.852 42.059 0.019 0.000 1.369 65 L HN 0.784 nan 8.230 nan 0.000 0.415 66 V N 0.492 120.434 119.914 0.046 0.000 3.214 66 V HA 0.804 4.924 4.120 -0.000 0.000 0.306 66 V C -0.160 175.950 176.094 0.027 0.000 1.078 66 V CA -0.419 61.920 62.300 0.064 0.000 1.077 66 V CB 1.394 33.256 31.823 0.064 0.000 1.121 66 V HN 0.948 nan 8.190 nan 0.000 0.468 67 R N 2.689 123.218 120.500 0.047 0.000 2.539 67 R HA 0.561 4.901 4.340 -0.000 0.000 0.295 67 R C -1.695 174.653 176.300 0.079 0.000 1.138 67 R CA -0.440 55.668 56.100 0.014 0.000 0.936 67 R CB 1.115 31.371 30.300 -0.074 0.000 1.182 67 R HN 0.724 nan 8.270 nan 0.000 0.459 68 I N 0.330 120.949 120.570 0.081 0.000 2.664 68 I HA 0.521 4.691 4.170 -0.000 0.000 0.308 68 I C 1.123 177.302 176.117 0.104 0.000 0.984 68 I CA -0.322 61.045 61.300 0.111 0.000 1.213 68 I CB 1.421 39.483 38.000 0.104 0.000 1.379 68 I HN 0.746 nan 8.210 nan 0.000 0.501 69 G N 2.576 111.446 108.800 0.118 0.000 2.438 69 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.272 69 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.272 69 G C -0.255 174.696 174.900 0.084 0.000 0.991 69 G CA -0.201 44.963 45.100 0.108 0.000 1.348 69 G HN 0.613 nan 8.290 nan 0.000 0.483 70 K N -0.853 119.649 120.400 0.171 0.000 2.054 70 K HA 0.772 5.092 4.320 -0.000 0.000 0.248 70 K C 0.446 177.266 176.600 0.367 0.000 1.019 70 K CA -0.519 55.897 56.287 0.215 0.000 0.855 70 K CB 1.636 34.285 32.500 0.248 0.000 1.473 70 K HN 0.425 nan 8.250 nan 0.000 0.483 71 H N -1.191 118.077 119.070 0.331 0.000 1.795 71 H HA 0.048 4.604 4.556 -0.000 0.000 0.117 71 H C -0.788 174.785 175.328 0.408 0.000 1.132 71 H CA 0.375 56.636 56.048 0.355 0.000 0.513 71 H CB 0.061 29.897 29.762 0.123 0.000 0.352 71 H HN 0.332 nan 8.280 nan 0.000 0.221 72 S N 1.385 117.240 115.700 0.257 0.000 2.452 72 S HA 0.247 4.717 4.470 -0.000 0.000 0.284 72 S C 1.235 175.736 174.600 -0.164 0.000 1.171 72 S CA -0.192 58.050 58.200 0.070 0.000 1.064 72 S CB 0.765 64.002 63.200 0.062 0.000 0.967 72 S HN 0.525 nan 8.310 nan 0.000 0.484 73 R N 3.124 123.407 120.500 -0.361 0.000 2.193 73 R HA 0.018 4.357 4.340 -0.000 0.000 0.213 73 R C 1.284 177.412 176.300 -0.287 0.000 1.055 73 R CA 1.099 56.812 56.100 -0.646 0.000 0.995 73 R CB -1.164 28.668 30.300 -0.780 0.000 0.893 73 R HN 0.554 nan 8.270 nan 0.000 0.459 74 T N 1.106 115.568 114.554 -0.153 0.000 2.645 74 T HA 0.011 4.361 4.350 -0.000 0.000 0.233 74 T C 0.713 175.378 174.700 -0.059 0.000 1.158 74 T CA 0.312 62.366 62.100 -0.075 0.000 1.610 74 T CB -0.117 68.730 68.868 -0.036 0.000 1.059 74 T HN 0.074 nan 8.240 nan 0.000 0.395 75 R N 1.128 121.610 120.500 -0.030 0.000 2.784 75 R HA 0.226 4.566 4.340 -0.000 0.000 0.266 75 R C 0.280 176.596 176.300 0.027 0.000 1.044 75 R CA -0.316 55.783 56.100 -0.002 0.000 1.151 75 R CB -0.280 30.018 30.300 -0.002 0.000 1.037 75 R HN 0.458 nan 8.270 nan 0.000 0.478 76 Y N 2.101 122.338 120.300 -0.105 0.000 2.557 76 Y HA 0.051 4.601 4.550 -0.000 0.000 0.436 76 Y C 1.620 177.461 175.900 -0.098 0.000 1.403 76 Y CA 0.123 58.152 58.100 -0.119 0.000 1.960 76 Y CB 0.439 38.831 38.460 -0.114 0.000 1.785 76 Y HN 0.677 nan 8.280 nan 0.000 0.640 77 R N -1.429 118.458 120.500 -1.021 0.000 3.054 77 R HA 0.173 4.513 4.340 -0.000 0.000 0.112 77 R C 1.518 177.604 176.300 -0.357 0.000 0.821 77 R CA 0.039 55.673 56.100 -0.777 0.000 2.011 77 R CB -0.127 29.849 30.300 -0.540 0.000 1.632 77 R HN 0.426 nan 8.270 nan 0.000 0.493 78 K N 1.630 121.853 120.400 -0.295 0.000 2.063 78 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 78 K C 2.024 178.512 176.600 -0.187 0.000 1.048 78 K CA 2.514 58.681 56.287 -0.200 0.000 0.928 78 K CB 0.114 32.501 32.500 -0.189 0.000 0.713 78 K HN 0.287 nan 8.250 nan 0.000 0.442 79 V N -2.078 117.681 119.914 -0.258 0.000 3.359 79 V HA 0.139 4.259 4.120 -0.000 0.000 0.245 79 V C 0.610 176.628 176.094 -0.125 0.000 1.247 79 V CA -0.267 61.882 62.300 -0.251 0.000 1.145 79 V CB 0.162 31.610 31.823 -0.625 0.000 0.906 79 V HN 0.097 nan 8.190 nan 0.000 0.464 80 E N 2.639 122.764 120.200 -0.126 0.000 2.366 80 E HA 0.188 4.538 4.350 -0.000 0.000 0.266 80 E C -0.778 175.866 176.600 0.073 0.000 1.015 80 E CA -0.159 56.238 56.400 -0.004 0.000 0.906 80 E CB 0.396 30.125 29.700 0.048 0.000 0.979 80 E HN 0.382 nan 8.360 nan 0.000 0.443 81 K N 4.578 125.019 120.400 0.068 0.000 2.323 81 K HA 0.384 4.704 4.320 -0.000 0.000 0.259 81 K C -0.773 175.850 176.600 0.038 0.000 0.947 81 K CA -0.978 55.346 56.287 0.062 0.000 0.819 81 K CB 1.373 33.904 32.500 0.050 0.000 1.109 81 K HN 0.367 nan 8.250 nan 0.000 0.429 82 I N 1.072 121.649 120.570 0.012 0.000 2.354 82 I HA 0.260 4.429 4.170 -0.000 0.000 0.292 82 I C 0.214 176.311 176.117 -0.035 0.000 0.989 82 I CA -0.019 61.255 61.300 -0.044 0.000 1.188 82 I CB 1.730 39.657 38.000 -0.122 0.000 1.342 82 I HN 0.438 nan 8.210 nan 0.000 0.457 83 S N 6.591 122.274 115.700 -0.029 0.000 2.536 83 S HA 0.727 5.197 4.470 -0.000 0.000 0.287 83 S C -0.575 174.005 174.600 -0.034 0.000 1.101 83 S CA -0.754 57.428 58.200 -0.029 0.000 0.950 83 S CB 0.930 64.119 63.200 -0.020 0.000 1.056 83 S HN 0.445 nan 8.310 nan 0.000 0.481 84 M N 3.774 123.349 119.600 -0.042 0.000 2.314 84 M HA 0.419 4.898 4.480 -0.000 0.000 0.342 84 M C -0.775 175.488 176.300 -0.062 0.000 1.171 84 M CA -0.417 54.857 55.300 -0.044 0.000 1.098 84 M CB 0.739 33.313 32.600 -0.044 0.000 1.559 84 M HN 0.407 nan 8.290 nan 0.000 0.459 85 L N 1.685 122.868 121.223 -0.066 0.000 2.331 85 L HA 0.114 4.454 4.340 -0.000 0.000 0.278 85 L C 0.676 177.476 176.870 -0.116 0.000 1.106 85 L CA -0.242 54.539 54.840 -0.099 0.000 0.824 85 L CB 0.575 42.581 42.059 -0.088 0.000 1.142 85 L HN 0.744 nan 8.230 nan 0.000 0.443 86 D N 2.241 122.546 120.400 -0.159 0.000 2.165 86 D HA -0.012 4.628 4.640 -0.000 0.000 0.213 86 D C 0.467 176.664 176.300 -0.172 0.000 0.983 86 D CA 1.166 55.076 54.000 -0.150 0.000 0.881 86 D CB 0.489 41.190 40.800 -0.166 0.000 1.028 86 D HN 0.438 nan 8.370 nan 0.000 0.457 87 K N -0.376 119.867 120.400 -0.262 0.000 2.328 87 K HA 0.540 4.860 4.320 -0.000 0.000 0.246 87 K C -1.347 174.972 176.600 -0.468 0.000 0.955 87 K CA -0.754 55.330 56.287 -0.337 0.000 0.817 87 K CB 1.715 33.989 32.500 -0.376 0.000 1.208 87 K HN 0.071 nan 8.250 nan 0.000 0.432 88 I N 3.122 123.432 120.570 -0.433 0.000 2.474 88 I HA 0.317 4.487 4.170 -0.000 0.000 0.294 88 I C -1.413 174.507 176.117 -0.328 0.000 1.005 88 I CA -0.835 60.276 61.300 -0.316 0.000 1.113 88 I CB 1.254 39.184 38.000 -0.117 0.000 1.289 88 I HN 0.674 nan 8.210 nan 0.000 0.436 89 Y N 7.090 127.490 120.300 0.167 0.000 2.447 89 Y HA 0.430 4.980 4.550 -0.000 0.000 0.325 89 Y C -0.411 175.705 175.900 0.360 0.000 0.976 89 Y CA -0.978 57.281 58.100 0.266 0.000 1.280 89 Y CB 1.227 39.852 38.460 0.275 0.000 1.104 89 Y HN 0.320 nan 8.280 nan 0.000 0.486 90 I N 2.270 123.096 120.570 0.428 0.000 2.664 90 I HA 0.175 4.345 4.170 -0.000 0.000 0.308 90 I C 0.288 176.549 176.117 0.239 0.000 0.984 90 I CA -0.812 60.638 61.300 0.250 0.000 1.213 90 I CB 0.528 38.590 38.000 0.103 0.000 1.379 90 I HN 0.511 nan 8.210 nan 0.000 0.501 91 H N 5.595 124.535 119.070 -0.218 0.000 2.683 91 H HA 0.202 4.758 4.556 -0.000 0.000 0.339 91 H C -2.006 173.227 175.328 -0.157 0.000 1.081 91 H CA -1.885 53.808 56.048 -0.592 0.000 1.432 91 H CB 1.421 30.670 29.762 -0.855 0.000 1.462 91 H HN 0.324 nan 8.280 nan 0.000 0.557 92 P HA -0.102 nan 4.420 nan 0.000 0.208 92 P C 0.672 178.120 177.300 0.247 0.000 1.195 92 P CA 1.462 64.707 63.100 0.242 0.000 0.927 92 P CB 0.188 31.983 31.700 0.158 0.000 0.778 93 R N -1.144 119.489 120.500 0.222 0.000 2.808 93 R HA -0.053 4.287 4.340 -0.000 0.000 0.215 93 R C 0.124 176.336 176.300 -0.147 0.000 1.569 93 R CA -0.104 55.980 56.100 -0.026 0.000 1.396 93 R CB -1.398 28.854 30.300 -0.080 0.000 1.048 93 R HN 0.306 nan 8.270 nan 0.000 0.501 94 Y N 1.360 121.575 120.300 -0.142 0.000 2.436 94 Y HA 0.112 4.662 4.550 -0.000 0.000 0.343 94 Y C -0.424 175.470 175.900 -0.010 0.000 1.008 94 Y CA -1.633 56.405 58.100 -0.103 0.000 1.241 94 Y CB 0.258 38.732 38.460 0.024 0.000 1.153 94 Y HN -0.089 nan 8.280 nan 0.000 0.521 95 N N 7.936 126.359 118.700 -0.461 0.000 2.546 95 N HA 0.162 4.902 4.740 -0.000 0.000 0.238 95 N C -0.930 174.177 175.510 -0.671 0.000 0.984 95 N CA -0.772 51.947 53.050 -0.553 0.000 0.935 95 N CB 0.212 38.483 38.487 -0.360 0.000 1.122 95 N HN 0.683 nan 8.380 nan 0.000 0.510 96 W N 4.462 125.324 121.300 -0.730 0.000 2.220 96 W HA 0.327 4.986 4.660 -0.000 0.000 0.380 96 W C 0.733 177.062 176.519 -0.318 0.000 0.682 96 W CA -0.656 56.369 57.345 -0.532 0.000 2.400 96 W CB -0.739 28.447 29.460 -0.456 0.000 1.825 96 W HN 0.645 nan 8.180 nan 0.000 0.687 97 E N 2.978 122.893 120.200 -0.475 0.000 2.434 97 E HA -0.379 3.971 4.350 -0.000 0.000 0.245 97 E C 1.020 177.414 176.600 -0.342 0.000 1.097 97 E CA 3.069 59.261 56.400 -0.346 0.000 1.123 97 E CB -0.307 29.206 29.700 -0.311 0.000 0.977 97 E HN 0.485 nan 8.360 nan 0.000 0.480 98 N N -1.247 117.232 118.700 -0.369 0.000 2.193 98 N HA 0.025 4.765 4.740 -0.000 0.000 0.236 98 N C -0.224 175.010 175.510 -0.460 0.000 1.347 98 N CA 0.239 53.016 53.050 -0.455 0.000 0.812 98 N CB -0.101 38.138 38.487 -0.414 0.000 1.297 98 N HN 0.284 nan 8.380 nan 0.000 0.499 99 L N 0.697 121.734 121.223 -0.310 0.000 3.632 99 L HA -0.220 4.120 4.340 -0.000 0.000 0.510 99 L C -0.932 175.961 176.870 0.039 0.000 1.299 99 L CA 0.542 55.328 54.840 -0.090 0.000 0.829 99 L CB -1.431 40.576 42.059 -0.088 0.000 1.559 99 L HN 0.273 nan 8.230 nan 0.000 0.857 100 D N 1.402 121.780 120.400 -0.036 0.000 2.225 100 D HA 0.461 5.101 4.640 -0.000 0.000 0.249 100 D C 0.749 177.095 176.300 0.077 0.000 1.052 100 D CA -0.182 53.820 54.000 0.004 0.000 0.909 100 D CB 0.665 41.406 40.800 -0.099 0.000 1.186 100 D HN 0.193 nan 8.370 nan 0.000 0.431 101 R N 1.703 122.209 120.500 0.010 0.000 3.525 101 R HA -0.232 4.108 4.340 -0.000 0.000 0.276 101 R C -0.722 175.621 176.300 0.071 0.000 1.116 101 R CA 0.374 56.394 56.100 -0.133 0.000 0.745 101 R CB -2.762 27.099 30.300 -0.731 0.000 1.185 101 R HN 0.527 nan 8.270 nan 0.000 0.454 102 D N 0.937 121.469 120.400 0.220 0.000 2.545 102 D HA 0.380 5.020 4.640 -0.000 0.000 0.227 102 D C 0.101 176.467 176.300 0.111 0.000 1.150 102 D CA 0.074 54.196 54.000 0.202 0.000 1.046 102 D CB -0.012 41.017 40.800 0.381 0.000 1.098 102 D HN 0.457 nan 8.370 nan 0.000 0.502 103 I N 0.950 121.536 120.570 0.026 0.000 2.827 103 I HA 0.681 4.851 4.170 -0.000 0.000 0.298 103 I C -1.858 174.360 176.117 0.167 0.000 1.235 103 I CA -0.740 60.649 61.300 0.148 0.000 1.021 103 I CB 1.786 39.950 38.000 0.274 0.000 1.259 103 I HN 0.257 nan 8.210 nan 0.000 0.427 104 A N 6.384 129.368 122.820 0.274 0.000 2.520 104 A HA 0.783 5.103 4.320 -0.000 0.000 0.298 104 A C -2.200 175.616 177.584 0.387 0.000 1.051 104 A CA -0.436 51.812 52.037 0.351 0.000 0.690 104 A CB 1.756 20.854 19.000 0.163 0.000 1.281 104 A HN 0.516 nan 8.150 nan 0.000 0.402 105 L N 1.495 123.002 121.223 0.473 0.000 2.317 105 L HA 0.657 4.997 4.340 -0.000 0.000 0.281 105 L C -0.704 176.372 176.870 0.343 0.000 1.024 105 L CA -0.018 55.094 54.840 0.452 0.000 0.810 105 L CB 1.502 43.881 42.059 0.533 0.000 1.240 105 L HN 0.635 nan 8.230 nan 0.000 0.427 106 L N 4.231 125.589 121.223 0.224 0.000 2.356 106 L HA 0.528 4.867 4.340 -0.000 0.000 0.277 106 L C -0.193 176.526 176.870 -0.252 0.000 0.996 106 L CA -0.754 54.077 54.840 -0.016 0.000 0.822 106 L CB 1.649 43.710 42.059 0.004 0.000 1.256 106 L HN 0.420 nan 8.230 nan 0.000 0.413 107 K N 4.204 124.301 120.400 -0.505 0.000 2.347 107 K HA 0.299 4.619 4.320 -0.000 0.000 0.262 107 K C -0.832 175.493 176.600 -0.458 0.000 1.052 107 K CA -0.909 54.883 56.287 -0.826 0.000 0.946 107 K CB 0.893 32.808 32.500 -0.975 0.000 1.220 107 K HN 0.371 nan 8.250 nan 0.000 0.450 108 L N 3.920 124.924 121.223 -0.365 0.000 2.578 108 L HA -0.068 4.271 4.340 -0.000 0.000 0.279 108 L C 1.707 178.471 176.870 -0.177 0.000 1.227 108 L CA 0.538 55.256 54.840 -0.204 0.000 0.900 108 L CB 0.120 42.096 42.059 -0.139 0.000 1.144 108 L HN 0.554 nan 8.230 nan 0.000 0.496 109 K N 3.012 123.337 120.400 -0.126 0.000 2.160 109 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 109 K C 0.397 176.952 176.600 -0.075 0.000 1.047 109 K CA 1.444 57.673 56.287 -0.097 0.000 0.930 109 K CB 0.105 32.563 32.500 -0.071 0.000 0.720 109 K HN 0.715 nan 8.250 nan 0.000 0.450 110 R N -0.386 120.075 120.500 -0.065 0.000 2.564 110 R HA 0.383 4.723 4.340 -0.000 0.000 0.284 110 R C -2.820 173.459 176.300 -0.035 0.000 1.031 110 R CA -1.765 54.310 56.100 -0.041 0.000 0.904 110 R CB 1.549 31.833 30.300 -0.026 0.000 1.199 110 R HN -0.176 nan 8.270 nan 0.000 0.443 111 P HA 0.055 nan 4.420 nan 0.000 0.267 111 P C 0.015 177.322 177.300 0.012 0.000 1.205 111 P CA -0.090 63.009 63.100 -0.001 0.000 0.765 111 P CB 0.707 32.417 31.700 0.017 0.000 0.828 112 I N 0.194 120.778 120.570 0.023 0.000 2.677 112 I HA 0.421 4.591 4.170 -0.000 0.000 0.305 112 I C 0.238 176.383 176.117 0.046 0.000 0.988 112 I CA -1.202 60.118 61.300 0.033 0.000 1.260 112 I CB 1.004 39.028 38.000 0.040 0.000 1.410 112 I HN 0.242 nan 8.210 nan 0.000 0.523 113 E N 5.914 126.140 120.200 0.044 0.000 2.194 113 E HA 0.416 4.766 4.350 -0.000 0.000 0.284 113 E C -1.080 175.554 176.600 0.058 0.000 1.035 113 E CA -0.665 55.763 56.400 0.046 0.000 0.836 113 E CB 1.139 30.860 29.700 0.035 0.000 1.070 113 E HN 0.592 nan 8.360 nan 0.000 0.401 114 L N 3.423 124.687 121.223 0.068 0.000 2.410 114 L HA 0.232 4.571 4.340 -0.000 0.000 0.273 114 L C 0.529 177.425 176.870 0.042 0.000 1.144 114 L CA -0.415 54.473 54.840 0.081 0.000 0.863 114 L CB 0.262 42.397 42.059 0.126 0.000 1.140 114 L HN 0.770 nan 8.230 nan 0.000 0.463 115 S N 0.609 116.336 115.700 0.045 0.000 2.776 115 S HA 0.306 4.776 4.470 -0.000 0.000 0.306 115 S C 0.426 174.970 174.600 -0.093 0.000 1.114 115 S CA -0.886 57.323 58.200 0.015 0.000 0.973 115 S CB 1.588 64.859 63.200 0.118 0.000 1.250 115 S HN 0.588 nan 8.310 nan 0.000 0.549 116 D N -0.172 120.072 120.400 -0.260 0.000 2.390 116 D HA 0.043 4.683 4.640 -0.000 0.000 0.235 116 D C -0.079 175.782 176.300 -0.732 0.000 1.040 116 D CA 1.004 54.675 54.000 -0.549 0.000 0.923 116 D CB -0.222 40.127 40.800 -0.751 0.000 0.886 116 D HN 0.593 nan 8.370 nan 0.000 0.532 117 Y N -1.125 119.135 120.300 -0.066 0.000 2.499 117 Y HA 0.304 4.853 4.550 -0.000 0.000 0.253 117 Y C 0.740 176.610 175.900 -0.050 0.000 1.105 117 Y CA -0.280 57.776 58.100 -0.072 0.000 1.240 117 Y CB 0.852 39.279 38.460 -0.056 0.000 1.289 117 Y HN -0.187 nan 8.280 nan 0.000 0.534 118 I N 0.449 121.088 120.570 0.116 0.000 2.905 118 I HA 0.149 4.318 4.170 -0.000 0.000 0.297 118 I C -0.408 175.802 176.117 0.155 0.000 1.358 118 I CA -0.053 61.315 61.300 0.113 0.000 0.975 118 I CB 0.195 38.265 38.000 0.116 0.000 1.857 118 I HN 0.160 nan 8.210 nan 0.000 0.612 119 H N 4.258 123.323 119.070 -0.009 0.000 2.499 119 H HA 0.493 5.049 4.556 -0.000 0.000 0.340 119 H C -2.486 172.958 175.328 0.193 0.000 1.148 119 H CA -2.231 53.848 56.048 0.052 0.000 1.215 119 H CB 2.242 32.004 29.762 -0.000 0.000 1.529 119 H HN 0.088 nan 8.280 nan 0.000 0.510 120 P HA 0.033 nan 4.420 nan 0.000 0.276 120 P C -0.700 176.679 177.300 0.132 0.000 1.261 120 P CA -0.324 62.822 63.100 0.077 0.000 0.800 120 P CB 2.084 33.783 31.700 -0.002 0.000 1.066 121 V N 0.527 120.452 119.914 0.019 0.000 3.093 121 V HA 0.418 4.538 4.120 -0.000 0.000 0.320 121 V C -0.358 175.526 176.094 -0.350 0.000 1.093 121 V CA -0.588 61.433 62.300 -0.466 0.000 1.016 121 V CB 1.660 32.834 31.823 -1.081 0.000 1.096 121 V HN 0.694 nan 8.190 nan 0.000 0.452 122 C N 3.660 122.674 119.300 -0.478 0.000 2.351 122 C HA 0.584 5.044 4.460 -0.000 0.000 0.359 122 C C -0.004 174.864 174.990 -0.204 0.000 1.193 122 C CA -0.943 57.827 59.018 -0.414 0.000 2.270 122 C CB 0.523 27.742 27.740 -0.868 0.000 2.369 122 C HN 0.733 nan 8.230 nan 0.000 0.553 123 L N 4.124 125.348 121.223 0.001 0.000 2.307 123 L HA 0.373 4.712 4.340 -0.000 0.000 0.282 123 L C -1.777 175.307 176.870 0.357 0.000 1.051 123 L CA -1.443 53.489 54.840 0.154 0.000 0.804 123 L CB 1.119 43.249 42.059 0.119 0.000 1.197 123 L HN 0.468 nan 8.230 nan 0.000 0.431 124 P HA -0.135 nan 4.420 nan 0.000 0.269 124 P C -1.132 176.094 177.300 -0.123 0.000 1.185 124 P CA 0.188 63.294 63.100 0.010 0.000 0.769 124 P CB 0.791 32.498 31.700 0.012 0.000 0.809 125 D N 0.896 121.011 120.400 -0.475 0.000 2.198 125 D HA 0.163 4.803 4.640 -0.000 0.000 0.247 125 D C 1.160 177.060 176.300 -0.666 0.000 1.010 125 D CA -0.710 53.045 54.000 -0.407 0.000 0.880 125 D CB 1.108 41.678 40.800 -0.384 0.000 1.209 125 D HN 0.060 nan 8.370 nan 0.000 0.451 126 K N 1.660 121.800 120.400 -0.434 0.000 2.228 126 K HA -0.233 4.087 4.320 -0.000 0.000 0.205 126 K C 1.466 177.864 176.600 -0.337 0.000 1.045 126 K CA 1.513 57.580 56.287 -0.366 0.000 0.931 126 K CB -0.194 32.305 32.500 -0.002 0.000 0.727 126 K HN 0.297 nan 8.250 nan 0.000 0.458 127 Q N 0.257 119.876 119.800 -0.303 0.000 2.442 127 Q HA 0.147 4.487 4.340 -0.000 0.000 0.228 127 Q C -0.230 175.581 176.000 -0.314 0.000 0.902 127 Q CA 0.483 56.145 55.803 -0.235 0.000 0.933 127 Q CB 0.645 29.287 28.738 -0.160 0.000 1.071 127 Q HN 0.257 nan 8.270 nan 0.000 0.562 128 T N 1.852 116.155 114.554 -0.419 0.000 2.817 128 T HA 0.244 4.593 4.350 -0.000 0.000 0.295 128 T C 0.631 175.008 174.700 -0.537 0.000 0.958 128 T CA 0.616 62.407 62.100 -0.515 0.000 1.157 128 T CB 0.429 68.821 68.868 -0.793 0.000 0.898 128 T HN 0.421 nan 8.240 nan 0.000 0.536 129 L N 1.096 122.076 121.223 -0.405 0.000 2.260 129 L HA -0.161 4.178 4.340 -0.000 0.000 0.472 129 L C 0.745 177.435 176.870 -0.300 0.000 0.712 129 L CA 0.559 55.127 54.840 -0.453 0.000 3.149 129 L CB -1.015 40.777 42.059 -0.445 0.000 0.710 129 L HN 0.529 nan 8.230 nan 0.000 0.750 130 L N 3.249 124.233 121.223 -0.398 0.000 2.388 130 L HA 0.103 4.443 4.340 -0.000 0.000 0.252 130 L C -0.174 176.524 176.870 -0.287 0.000 1.357 130 L CA 0.383 55.038 54.840 -0.309 0.000 1.214 130 L CB -0.574 41.293 42.059 -0.320 0.000 1.392 130 L HN 0.173 nan 8.230 nan 0.000 0.432 131 H N 1.256 120.440 119.070 0.190 0.000 2.589 131 H HA 0.360 4.916 4.556 -0.000 0.000 0.351 131 H C 0.030 175.224 175.328 -0.223 0.000 1.074 131 H CA -1.066 54.968 56.048 -0.024 0.000 1.203 131 H CB 1.812 31.519 29.762 -0.091 0.000 1.558 131 H HN 0.402 nan 8.280 nan 0.000 0.522 132 A N 1.557 124.324 122.820 -0.088 0.000 2.580 132 A HA 0.361 4.680 4.320 -0.000 0.000 0.244 132 A C 1.430 178.837 177.584 -0.295 0.000 1.045 132 A CA 1.391 53.328 52.037 -0.167 0.000 0.761 132 A CB -0.565 18.351 19.000 -0.139 0.000 0.962 132 A HN 1.099 nan 8.150 nan 0.000 0.512 133 G N 1.832 110.478 108.800 -0.256 0.000 2.612 133 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.200 133 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.200 133 G C 0.057 174.853 174.900 -0.172 0.000 1.053 133 G CA -0.120 44.811 45.100 -0.282 0.000 0.707 133 G HN 0.693 nan 8.290 nan 0.000 0.497 134 F N 2.717 122.637 119.950 -0.050 0.000 2.518 134 F HA 0.541 5.068 4.527 -0.000 0.000 0.359 134 F C 1.120 176.890 175.800 -0.050 0.000 1.118 134 F CA -0.140 57.828 58.000 -0.052 0.000 1.287 134 F CB 0.692 39.656 39.000 -0.059 0.000 1.132 134 F HN -0.019 nan 8.300 nan 0.000 0.587 135 K N 1.503 122.002 120.400 0.164 0.000 2.156 135 K HA 0.616 4.936 4.320 -0.000 0.000 0.271 135 K C 0.409 177.005 176.600 -0.006 0.000 0.995 135 K CA -0.557 55.775 56.287 0.074 0.000 0.890 135 K CB 1.548 34.086 32.500 0.062 0.000 1.073 135 K HN 0.819 nan 8.250 nan 0.000 0.454 136 G N 1.372 110.121 108.800 -0.085 0.000 2.887 136 G HA2 0.506 4.466 3.960 -0.000 0.000 0.277 136 G HA3 0.506 4.466 3.960 -0.000 0.000 0.277 136 G C -1.202 173.438 174.900 -0.432 0.000 1.346 136 G CA -0.601 44.163 45.100 -0.559 0.000 1.058 136 G HN 0.509 nan 8.290 nan 0.000 0.535 137 R N -0.830 119.348 120.500 -0.536 0.000 2.513 137 R HA 0.580 4.920 4.340 -0.000 0.000 0.301 137 R C -1.666 174.574 176.300 -0.099 0.000 0.968 137 R CA -0.408 55.603 56.100 -0.148 0.000 0.872 137 R CB 2.072 32.415 30.300 0.071 0.000 1.177 137 R HN 0.318 nan 8.270 nan 0.000 0.444 138 V N 3.306 123.266 119.914 0.076 0.000 2.495 138 V HA 0.550 4.669 4.120 -0.000 0.000 0.298 138 V C -0.258 175.899 176.094 0.105 0.000 1.031 138 V CA -0.599 61.818 62.300 0.196 0.000 0.871 138 V CB 1.876 33.917 31.823 0.365 0.000 0.988 138 V HN 0.983 nan 8.190 nan 0.000 0.432 139 T N 0.712 115.310 114.554 0.074 0.000 2.909 139 T HA 0.950 5.300 4.350 -0.000 0.000 0.299 139 T C -0.267 174.379 174.700 -0.089 0.000 1.073 139 T CA -0.195 61.876 62.100 -0.047 0.000 0.999 139 T CB 2.108 70.914 68.868 -0.105 0.000 1.098 139 T HN 1.446 nan 8.240 nan 0.000 0.477 140 G N 0.133 108.797 108.800 -0.227 0.000 2.322 140 G HA2 0.412 4.372 3.960 -0.000 0.000 0.295 140 G HA3 0.412 4.372 3.960 -0.000 0.000 0.295 140 G C -1.584 173.148 174.900 -0.280 0.000 1.369 140 G CA -0.832 44.134 45.100 -0.224 0.000 0.821 140 G HN 0.653 nan 8.290 nan 0.000 0.536 141 W N 1.565 122.892 121.300 0.044 0.000 2.616 141 W HA 0.453 5.113 4.660 -0.000 0.000 0.419 141 W C 0.886 177.425 176.519 0.033 0.000 0.835 141 W CA -0.361 57.002 57.345 0.030 0.000 2.483 141 W CB 0.827 30.306 29.460 0.031 0.000 1.289 141 W HN 0.813 nan 8.180 nan 0.000 0.755 142 G N 0.764 109.671 108.800 0.177 0.000 2.621 142 G HA2 0.045 4.005 3.960 -0.000 0.000 0.271 142 G HA3 0.045 4.005 3.960 -0.000 0.000 0.271 142 G C 0.178 175.142 174.900 0.107 0.000 1.236 142 G CA -0.720 44.459 45.100 0.131 0.000 0.958 142 G HN 0.108 nan 8.290 nan 0.000 0.512 143 N N -0.146 118.604 118.700 0.084 0.000 2.294 143 N HA -0.056 4.684 4.740 -0.000 0.000 0.263 143 N C 1.438 176.988 175.510 0.067 0.000 1.281 143 N CA -0.044 53.047 53.050 0.069 0.000 0.846 143 N CB 0.931 39.452 38.487 0.057 0.000 1.061 143 N HN 0.424 nan 8.380 nan 0.000 0.478 144 R N 1.758 122.296 120.500 0.065 0.000 2.200 144 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 144 R C 0.931 177.264 176.300 0.055 0.000 1.127 144 R CA 1.114 57.250 56.100 0.059 0.000 0.989 144 R CB 0.039 30.373 30.300 0.056 0.000 0.869 144 R HN 0.585 nan 8.270 nan 0.000 0.459 145 R N -0.301 120.231 120.500 0.055 0.000 2.789 145 R HA 0.068 4.408 4.340 -0.000 0.000 0.279 145 R C -1.695 174.638 176.300 0.056 0.000 1.010 145 R CA -0.629 55.504 56.100 0.054 0.000 0.855 145 R CB 1.104 31.436 30.300 0.053 0.000 1.312 145 R HN -0.001 nan 8.270 nan 0.000 0.479 146 E N 1.010 121.245 120.200 0.059 0.000 2.283 146 E HA 0.262 4.612 4.350 -0.000 0.000 0.278 146 E C -1.251 175.395 176.600 0.076 0.000 1.027 146 E CA -0.288 56.149 56.400 0.062 0.000 0.843 146 E CB 1.126 30.864 29.700 0.063 0.000 1.062 146 E HN 0.540 nan 8.360 nan 0.000 0.401 147 T N 2.155 116.751 114.554 0.070 0.000 2.848 147 T HA 0.187 4.536 4.350 -0.000 0.000 0.285 147 T C 0.457 175.213 174.700 0.093 0.000 0.995 147 T CA -0.978 61.175 62.100 0.088 0.000 0.970 147 T CB 0.638 69.525 68.868 0.032 0.000 0.976 147 T HN 0.763 nan 8.240 nan 0.000 0.441 148 W N 4.966 126.274 121.300 0.015 0.000 3.315 148 W HA 0.052 4.711 4.660 -0.000 0.000 0.263 148 W C 0.250 176.776 176.519 0.012 0.000 1.336 148 W CA 0.055 57.407 57.345 0.012 0.000 1.544 148 W CB -0.884 28.582 29.460 0.011 0.000 1.068 148 W HN 0.950 nan 8.180 nan 0.000 0.741 149 E N 0.648 120.842 120.200 -0.010 0.000 1.079 149 E HA -0.244 4.106 4.350 -0.000 0.000 0.238 149 E C -0.374 176.232 176.600 0.010 0.000 0.891 149 E CA 0.860 57.259 56.400 -0.000 0.000 0.759 149 E CB -1.733 27.963 29.700 -0.007 0.000 0.929 149 E HN 0.305 nan 8.360 nan 0.000 0.277 150 V N 1.609 121.537 119.914 0.023 0.000 3.047 150 V HA 0.051 4.171 4.120 -0.000 0.000 0.374 150 V C 0.078 176.202 176.094 0.051 0.000 1.399 150 V CA -0.385 61.934 62.300 0.033 0.000 1.251 150 V CB 0.187 32.028 31.823 0.029 0.000 1.228 150 V HN 0.355 nan 8.190 nan 0.000 0.589 151 Q N 1.952 121.788 119.800 0.060 0.000 2.193 151 Q HA 0.548 4.887 4.340 -0.000 0.000 0.246 151 Q C -2.320 173.739 176.000 0.098 0.000 0.959 151 Q CA -1.745 54.115 55.803 0.094 0.000 0.904 151 Q CB 0.714 29.525 28.738 0.122 0.000 1.238 151 Q HN 0.160 nan 8.270 nan 0.000 0.469 152 P HA -0.007 nan 4.420 nan 0.000 0.286 152 P C -0.125 177.259 177.300 0.140 0.000 1.293 152 P CA -0.173 63.002 63.100 0.125 0.000 0.770 152 P CB 0.981 32.760 31.700 0.131 0.000 1.206 153 S N -1.217 114.550 115.700 0.112 0.000 2.502 153 S HA 0.086 4.556 4.470 -0.000 0.000 0.228 153 S C 0.902 175.574 174.600 0.121 0.000 1.061 153 S CA 0.373 58.621 58.200 0.080 0.000 0.935 153 S CB -0.617 62.614 63.200 0.051 0.000 0.809 153 S HN 0.402 nan 8.310 nan 0.000 0.510 154 V N 0.276 120.269 119.914 0.131 0.000 3.093 154 V HA 0.699 4.819 4.120 -0.000 0.000 0.320 154 V C 0.016 176.213 176.094 0.172 0.000 1.093 154 V CA -1.298 61.032 62.300 0.049 0.000 1.016 154 V CB 0.924 32.601 31.823 -0.244 0.000 1.096 154 V HN 0.316 nan 8.190 nan 0.000 0.452 155 L N 2.339 123.504 121.223 -0.097 0.000 2.456 155 L HA 0.350 4.690 4.340 -0.000 0.000 0.272 155 L C 0.238 176.867 176.870 -0.401 0.000 1.189 155 L CA 0.840 55.294 54.840 -0.643 0.000 0.846 155 L CB 0.288 41.934 42.059 -0.688 0.000 1.111 155 L HN 0.832 nan 8.230 nan 0.000 0.475 156 Q N 3.360 122.920 119.800 -0.400 0.000 2.257 156 Q HA 0.586 4.926 4.340 -0.000 0.000 0.262 156 Q C -1.239 174.670 176.000 -0.152 0.000 0.997 156 Q CA -0.539 55.152 55.803 -0.186 0.000 0.873 156 Q CB 2.355 31.033 28.738 -0.100 0.000 1.312 156 Q HN 0.528 nan 8.270 nan 0.000 0.450 157 V N 1.523 121.396 119.914 -0.068 0.000 2.733 157 V HA 0.652 4.772 4.120 -0.000 0.000 0.306 157 V C -1.596 174.514 176.094 0.026 0.000 1.084 157 V CA -0.635 61.648 62.300 -0.029 0.000 0.905 157 V CB 2.187 33.988 31.823 -0.037 0.000 1.010 157 V HN 0.520 nan 8.190 nan 0.000 0.424 158 V N 7.108 127.061 119.914 0.065 0.000 2.733 158 V HA 0.649 4.769 4.120 -0.000 0.000 0.306 158 V C -1.114 175.063 176.094 0.138 0.000 1.084 158 V CA -0.644 61.721 62.300 0.109 0.000 0.905 158 V CB 2.567 34.469 31.823 0.132 0.000 1.010 158 V HN 0.939 nan 8.190 nan 0.000 0.424 159 N N 7.294 126.087 118.700 0.154 0.000 2.457 159 N HA 0.489 5.229 4.740 -0.000 0.000 0.250 159 N C -1.077 174.566 175.510 0.222 0.000 0.982 159 N CA -0.181 52.959 53.050 0.150 0.000 0.941 159 N CB 1.800 40.365 38.487 0.131 0.000 1.120 159 N HN 0.550 nan 8.380 nan 0.000 0.505 160 L N 3.522 124.876 121.223 0.219 0.000 2.322 160 L HA 0.515 4.854 4.340 -0.000 0.000 0.281 160 L C -2.105 174.833 176.870 0.113 0.000 1.014 160 L CA -1.963 53.002 54.840 0.209 0.000 0.815 160 L CB 2.136 44.382 42.059 0.311 0.000 1.247 160 L HN 0.180 nan 8.230 nan 0.000 0.421 161 P HA 0.176 nan 4.420 nan 0.000 0.275 161 P C -0.763 176.476 177.300 -0.101 0.000 1.228 161 P CA -0.384 62.638 63.100 -0.130 0.000 0.786 161 P CB 1.163 32.665 31.700 -0.330 0.000 0.927 162 L N 1.985 123.175 121.223 -0.055 0.000 2.380 162 L HA 0.264 4.603 4.340 -0.000 0.000 0.273 162 L C 0.573 177.334 176.870 -0.182 0.000 1.138 162 L CA -0.642 54.137 54.840 -0.102 0.000 0.832 162 L CB 0.717 42.722 42.059 -0.089 0.000 1.124 162 L HN 0.136 nan 8.230 nan 0.000 0.454 163 V N 2.222 122.002 119.914 -0.223 0.000 2.612 163 V HA 0.219 4.339 4.120 -0.000 0.000 0.301 163 V C 0.058 176.044 176.094 -0.180 0.000 1.046 163 V CA -0.884 61.242 62.300 -0.289 0.000 0.946 163 V CB 1.855 33.369 31.823 -0.515 0.000 1.003 163 V HN 0.754 nan 8.190 nan 0.000 0.459 164 E N 3.857 123.968 120.200 -0.148 0.000 2.313 164 E HA 0.190 4.540 4.350 -0.000 0.000 0.276 164 E C 0.718 177.299 176.600 -0.032 0.000 1.031 164 E CA -0.592 55.764 56.400 -0.075 0.000 0.857 164 E CB 1.128 30.788 29.700 -0.066 0.000 1.040 164 E HN 0.461 nan 8.360 nan 0.000 0.408 165 R N 3.034 123.543 120.500 0.014 0.000 2.224 165 R HA -0.225 4.115 4.340 -0.000 0.000 0.251 165 R C -0.906 175.437 176.300 0.072 0.000 1.123 165 R CA 2.946 59.083 56.100 0.062 0.000 0.944 165 R CB -1.848 28.493 30.300 0.068 0.000 0.910 165 R HN 0.521 nan 8.270 nan 0.000 0.440 166 P HA -0.209 nan 4.420 nan 0.000 0.213 166 P C 1.308 178.657 177.300 0.081 0.000 1.176 166 P CA 1.894 65.028 63.100 0.057 0.000 0.919 166 P CB -0.125 31.595 31.700 0.034 0.000 0.791 167 V N -0.342 119.607 119.914 0.059 0.000 2.220 167 V HA -0.371 3.749 4.120 -0.000 0.000 0.250 167 V C 2.620 178.820 176.094 0.177 0.000 1.056 167 V CA 2.413 64.770 62.300 0.095 0.000 1.016 167 V CB -1.876 29.951 31.823 0.006 0.000 0.639 167 V HN 0.237 nan 8.190 nan 0.000 0.446 168 c N -0.093 118.586 118.600 0.132 0.000 2.318 168 c HA -0.313 4.256 4.570 -0.000 0.000 0.272 168 c C 2.842 177.188 174.090 0.427 0.000 1.156 168 c CA 1.966 58.458 56.329 0.272 0.000 1.783 168 c CB -1.158 41.451 42.510 0.164 0.000 2.023 168 c HN 0.648 nan 8.230 nan 0.000 0.437 169 K N 0.923 121.499 120.400 0.294 0.000 2.032 169 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 169 K C 2.181 178.894 176.600 0.188 0.000 1.048 169 K CA 1.808 58.234 56.287 0.231 0.000 0.927 169 K CB -0.388 32.206 32.500 0.156 0.000 0.712 169 K HN 0.453 nan 8.250 nan 0.000 0.441 170 A N 1.331 124.252 122.820 0.169 0.000 1.865 170 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 170 A C 1.962 179.638 177.584 0.153 0.000 1.191 170 A CA 2.320 54.440 52.037 0.138 0.000 0.623 170 A CB -0.933 18.141 19.000 0.124 0.000 0.826 170 A HN 0.583 nan 8.150 nan 0.000 0.444 171 S N -0.909 114.920 115.700 0.215 0.000 2.795 171 S HA 0.199 4.668 4.470 -0.000 0.000 0.236 171 S C 0.284 174.990 174.600 0.175 0.000 0.973 171 S CA 0.727 59.043 58.200 0.193 0.000 0.982 171 S CB -0.847 62.503 63.200 0.250 0.000 0.786 171 S HN 0.481 nan 8.310 nan 0.000 0.538 172 T N 0.465 115.114 114.554 0.159 0.000 2.853 172 T HA 0.471 4.821 4.350 -0.000 0.000 0.311 172 T C -0.086 174.654 174.700 0.067 0.000 1.307 172 T CA -0.965 61.209 62.100 0.122 0.000 1.019 172 T CB 1.656 70.617 68.868 0.155 0.000 1.264 172 T HN -0.057 nan 8.240 nan 0.000 0.497 173 R N 0.437 120.954 120.500 0.028 0.000 2.432 173 R HA 0.365 4.705 4.340 -0.000 0.000 0.260 173 R C -0.047 176.224 176.300 -0.048 0.000 0.935 173 R CA -0.018 56.079 56.100 -0.005 0.000 1.080 173 R CB -0.029 30.264 30.300 -0.011 0.000 1.155 173 R HN 0.585 nan 8.270 nan 0.000 0.531 174 I N 1.399 121.929 120.570 -0.067 0.000 2.359 174 I HA 0.302 4.472 4.170 -0.000 0.000 0.294 174 I C 0.715 176.756 176.117 -0.126 0.000 0.987 174 I CA -0.896 60.301 61.300 -0.173 0.000 1.225 174 I CB 1.448 39.228 38.000 -0.366 0.000 1.366 174 I HN -0.266 nan 8.210 nan 0.000 0.466 175 R N 5.537 125.954 120.500 -0.139 0.000 2.449 175 R HA 0.234 4.574 4.340 -0.000 0.000 0.296 175 R C -0.445 175.824 176.300 -0.052 0.000 1.047 175 R CA -0.271 55.781 56.100 -0.080 0.000 1.018 175 R CB 0.408 30.653 30.300 -0.092 0.000 0.962 175 R HN 0.453 nan 8.270 nan 0.000 0.428 176 I N 2.718 123.310 120.570 0.036 0.000 2.797 176 I HA 0.295 4.465 4.170 -0.000 0.000 0.310 176 I C 0.746 176.923 176.117 0.101 0.000 0.990 176 I CA -0.146 61.228 61.300 0.123 0.000 1.228 176 I CB 1.435 39.565 38.000 0.217 0.000 1.406 176 I HN 0.767 nan 8.210 nan 0.000 0.534 177 T N -1.616 113.025 114.554 0.144 0.000 2.894 177 T HA 0.328 4.678 4.350 -0.000 0.000 0.309 177 T C 0.092 174.867 174.700 0.125 0.000 1.208 177 T CA -0.661 61.497 62.100 0.097 0.000 1.016 177 T CB 1.530 70.431 68.868 0.056 0.000 1.192 177 T HN 0.387 nan 8.240 nan 0.000 0.491 178 D N 1.054 121.498 120.400 0.073 0.000 2.389 178 D HA -0.012 4.628 4.640 -0.000 0.000 0.221 178 D C 0.669 176.990 176.300 0.036 0.000 0.974 178 D CA 1.009 55.039 54.000 0.050 0.000 0.923 178 D CB -0.209 40.586 40.800 -0.008 0.000 0.892 178 D HN 0.569 nan 8.370 nan 0.000 0.518 179 N N -0.013 118.733 118.700 0.077 0.000 2.378 179 N HA 0.196 4.936 4.740 -0.000 0.000 0.243 179 N C -0.276 175.378 175.510 0.240 0.000 1.137 179 N CA -0.033 53.081 53.050 0.107 0.000 0.862 179 N CB -0.112 38.404 38.487 0.049 0.000 1.116 179 N HN 0.264 nan 8.380 nan 0.000 0.499 180 M N -1.849 117.945 119.600 0.323 0.000 2.569 180 M HA 0.446 4.926 4.480 -0.000 0.000 0.287 180 M C -1.929 174.624 176.300 0.421 0.000 1.130 180 M CA -1.143 54.379 55.300 0.369 0.000 0.885 180 M CB 1.368 34.194 32.600 0.377 0.000 1.759 180 M HN -0.085 nan 8.290 nan 0.000 0.515 181 F N 0.811 120.869 119.950 0.179 0.000 2.620 181 F HA 0.969 5.496 4.527 -0.000 0.000 0.320 181 F C -0.942 174.713 175.800 -0.243 0.000 1.069 181 F CA -1.068 56.932 58.000 0.000 0.000 0.953 181 F CB 1.237 40.190 39.000 -0.078 0.000 1.322 181 F HN 1.049 nan 8.300 nan 0.000 0.479 182 c N 1.972 120.384 118.600 -0.313 0.000 2.455 182 c HA 0.984 5.554 4.570 -0.000 0.000 0.320 182 c C -0.464 173.421 174.090 -0.342 0.000 1.226 182 c CA -0.126 55.733 56.329 -0.784 0.000 1.569 182 c CB 0.280 41.876 42.510 -1.523 0.000 2.200 182 c HN 1.348 nan 8.230 nan 0.000 0.491 183 A N 3.200 125.876 122.820 -0.239 0.000 2.393 183 A HA 0.740 5.059 4.320 -0.000 0.000 0.306 183 A C -1.412 176.176 177.584 0.007 0.000 1.050 183 A CA -0.445 51.510 52.037 -0.138 0.000 0.724 183 A CB 0.700 19.549 19.000 -0.252 0.000 1.248 183 A HN 0.909 nan 8.150 nan 0.000 0.424 184 Y N 1.446 121.868 120.300 0.204 0.000 2.319 184 Y HA 0.226 4.776 4.550 -0.000 0.000 0.328 184 Y C 1.484 177.560 175.900 0.292 0.000 1.133 184 Y CA 0.262 58.463 58.100 0.168 0.000 1.265 184 Y CB 1.508 40.044 38.460 0.128 0.000 1.218 184 Y HN 0.767 nan 8.280 nan 0.000 0.508 185 K N 2.221 122.818 120.400 0.328 0.000 2.366 185 K HA -0.030 4.290 4.320 -0.000 0.000 0.198 185 K C 0.455 177.210 176.600 0.257 0.000 1.044 185 K CA 0.275 56.767 56.287 0.341 0.000 0.973 185 K CB 0.039 32.646 32.500 0.178 0.000 0.767 185 K HN 0.662 nan 8.250 nan 0.000 0.475 186 K N 0.762 121.037 120.400 -0.208 0.000 2.778 186 K HA -0.285 4.035 4.320 -0.000 0.000 0.175 186 K C 0.296 176.520 176.600 -0.626 0.000 1.324 186 K CA 1.617 57.621 56.287 -0.471 0.000 0.926 186 K CB -0.187 31.875 32.500 -0.729 0.000 0.634 186 K HN 0.385 nan 8.250 nan 0.000 1.031 187 R N -1.965 118.142 120.500 -0.654 0.000 2.835 187 R HA 0.647 4.987 4.340 -0.000 0.000 0.271 187 R C -0.707 175.526 176.300 -0.111 0.000 1.013 187 R CA -0.636 55.283 56.100 -0.301 0.000 0.876 187 R CB 0.994 31.247 30.300 -0.078 0.000 1.348 187 R HN 1.009 nan 8.270 nan 0.000 0.453 188 G N 0.034 108.887 108.800 0.089 0.000 2.368 188 G HA2 0.362 4.322 3.960 -0.000 0.000 0.302 188 G HA3 0.362 4.322 3.960 -0.000 0.000 0.302 188 G C -2.057 172.956 174.900 0.189 0.000 1.329 188 G CA 0.035 45.213 45.100 0.130 0.000 0.935 188 G HN 0.864 nan 8.290 nan 0.000 0.590 189 D N -1.828 118.673 120.400 0.168 0.000 2.997 189 D HA 0.644 5.284 4.640 -0.000 0.000 0.276 189 D C -0.011 176.368 176.300 0.132 0.000 1.141 189 D CA 0.663 54.762 54.000 0.165 0.000 0.727 189 D CB 0.964 41.837 40.800 0.122 0.000 1.306 189 D HN 1.269 nan 8.370 nan 0.000 0.439 190 A N 0.175 123.061 122.820 0.109 0.000 2.264 190 A HA 0.780 5.100 4.320 -0.000 0.000 0.304 190 A C 0.064 177.674 177.584 0.043 0.000 1.100 190 A CA -0.197 51.886 52.037 0.076 0.000 0.839 190 A CB 1.084 20.109 19.000 0.041 0.000 1.121 190 A HN 0.706 nan 8.150 nan 0.000 0.496 191 c N -0.753 117.877 118.600 0.050 0.000 3.567 191 c HA 0.688 5.258 4.570 -0.000 0.000 0.347 191 c C -0.107 174.021 174.090 0.064 0.000 3.858 191 c CA -0.290 56.071 56.329 0.053 0.000 1.476 191 c CB 0.355 42.901 42.510 0.060 0.000 4.351 191 c HN 0.988 nan 8.230 nan 0.000 0.518 192 E N 0.042 120.284 120.200 0.070 0.000 2.392 192 E HA 0.433 4.782 4.350 -0.000 0.000 0.259 192 E C 0.775 177.428 176.600 0.088 0.000 1.108 192 E CA 1.505 57.955 56.400 0.083 0.000 0.916 192 E CB 0.217 29.959 29.700 0.070 0.000 0.989 192 E HN 1.260 nan 8.360 nan 0.000 0.432 193 G N 1.927 110.785 108.800 0.097 0.000 2.305 193 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.287 193 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.287 193 G C 0.336 175.304 174.900 0.113 0.000 1.036 193 G CA 0.585 45.742 45.100 0.095 0.000 0.887 193 G HN 0.547 nan 8.290 nan 0.000 0.505 194 D N -1.189 119.274 120.400 0.104 0.000 2.403 194 D HA 0.126 4.766 4.640 -0.000 0.000 0.280 194 D C 2.241 178.595 176.300 0.090 0.000 1.091 194 D CA 0.737 54.797 54.000 0.099 0.000 0.884 194 D CB 0.062 40.909 40.800 0.078 0.000 1.427 194 D HN 0.270 nan 8.370 nan 0.000 0.504 195 S N 0.762 116.513 115.700 0.085 0.000 1.886 195 S HA -0.323 4.147 4.470 -0.000 0.000 0.534 195 S C 2.047 176.683 174.600 0.060 0.000 0.917 195 S CA 2.047 60.288 58.200 0.068 0.000 3.356 195 S CB -1.222 61.978 63.200 -0.001 0.000 2.336 195 S HN 0.454 nan 8.310 nan 0.000 0.546 196 G N 1.986 110.796 108.800 0.017 0.000 3.134 196 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.227 196 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.227 196 G C 0.677 175.652 174.900 0.125 0.000 1.076 196 G CA 1.487 46.624 45.100 0.063 0.000 0.725 196 G HN 0.995 nan 8.290 nan 0.000 0.675 197 G N 0.796 109.677 108.800 0.134 0.000 2.647 197 G HA2 0.369 4.329 3.960 -0.000 0.000 0.234 197 G HA3 0.369 4.329 3.960 -0.000 0.000 0.234 197 G C -1.916 173.109 174.900 0.208 0.000 1.252 197 G CA -0.013 45.182 45.100 0.158 0.000 0.846 197 G HN 0.387 nan 8.290 nan 0.000 0.589 198 P HA 0.326 nan 4.420 nan 0.000 0.282 198 P C -1.321 176.165 177.300 0.310 0.000 1.259 198 P CA -0.610 62.637 63.100 0.244 0.000 0.826 198 P CB 1.499 33.299 31.700 0.166 0.000 1.064 199 F N 3.364 123.424 119.950 0.182 0.000 2.443 199 F HA 0.336 4.863 4.527 -0.000 0.000 0.369 199 F C -0.441 175.427 175.800 0.114 0.000 1.090 199 F CA -0.732 57.356 58.000 0.148 0.000 1.129 199 F CB 0.497 39.555 39.000 0.097 0.000 1.367 199 F HN 0.133 nan 8.300 nan 0.000 0.465 200 V N 3.349 123.149 119.914 -0.189 0.000 3.109 200 V HA 0.682 4.802 4.120 -0.000 0.000 0.317 200 V C -0.415 175.577 176.094 -0.169 0.000 1.074 200 V CA -0.786 61.465 62.300 -0.083 0.000 1.033 200 V CB 1.968 33.848 31.823 0.095 0.000 1.111 200 V HN 0.763 nan 8.190 nan 0.000 0.458 201 M N 1.652 121.239 119.600 -0.022 0.000 2.520 201 M HA 0.499 4.979 4.480 -0.000 0.000 0.283 201 M C -1.079 175.091 176.300 -0.218 0.000 1.237 201 M CA -0.550 54.664 55.300 -0.143 0.000 0.885 201 M CB 2.819 35.298 32.600 -0.201 0.000 1.727 201 M HN 0.792 nan 8.290 nan 0.000 0.468 202 K N 1.246 121.317 120.400 -0.547 0.000 2.367 202 K HA 0.408 4.727 4.320 -0.000 0.000 0.263 202 K C 0.015 176.342 176.600 -0.455 0.000 1.000 202 K CA -0.086 55.712 56.287 -0.815 0.000 0.891 202 K CB 1.716 33.317 32.500 -1.499 0.000 1.117 202 K HN 0.767 nan 8.250 nan 0.000 0.443 203 S N 3.415 118.967 115.700 -0.247 0.000 2.159 203 S HA -0.162 4.307 4.470 -0.000 0.000 0.163 203 S C 0.620 175.098 174.600 -0.203 0.000 1.394 203 S CA 1.385 59.464 58.200 -0.201 0.000 2.434 203 S CB -0.224 62.935 63.200 -0.068 0.000 0.341 203 S HN 1.040 nan 8.310 nan 0.000 0.348 204 N N 1.106 119.774 118.700 -0.054 0.000 2.651 204 N HA -0.306 4.434 4.740 -0.000 0.000 0.249 204 N C -0.647 174.844 175.510 -0.032 0.000 1.054 204 N CA 1.355 54.391 53.050 -0.024 0.000 0.765 204 N CB -2.807 35.688 38.487 0.012 0.000 0.988 204 N HN 0.632 nan 8.380 nan 0.000 0.543 205 N N -0.930 117.725 118.700 -0.075 0.000 2.730 205 N HA -0.253 4.487 4.740 -0.000 0.000 0.266 205 N C -0.406 175.045 175.510 -0.098 0.000 0.949 205 N CA 1.292 54.277 53.050 -0.109 0.000 0.829 205 N CB -0.629 37.828 38.487 -0.051 0.000 0.916 205 N HN 0.630 nan 8.380 nan 0.000 0.558 206 R N -0.580 119.841 120.500 -0.132 0.000 2.807 206 R HA 0.449 4.789 4.340 -0.000 0.000 0.276 206 R C -0.850 175.298 176.300 -0.253 0.000 0.979 206 R CA -0.755 55.272 56.100 -0.122 0.000 0.928 206 R CB 1.057 31.261 30.300 -0.160 0.000 1.191 206 R HN 0.172 nan 8.270 nan 0.000 0.471 207 W N 1.807 122.965 121.300 -0.237 0.000 2.361 207 W HA 0.350 5.010 4.660 -0.000 0.000 0.309 207 W C -0.645 175.532 176.519 -0.571 0.000 1.122 207 W CA -0.170 56.994 57.345 -0.301 0.000 1.208 207 W CB 0.609 29.887 29.460 -0.304 0.000 1.246 207 W HN 0.376 nan 8.180 nan 0.000 0.490 208 Y N 1.385 121.608 120.300 -0.128 0.000 2.364 208 Y HA 0.222 4.771 4.550 -0.000 0.000 0.340 208 Y C 0.356 176.169 175.900 -0.144 0.000 0.975 208 Y CA -1.359 56.643 58.100 -0.163 0.000 1.089 208 Y CB 1.694 40.063 38.460 -0.151 0.000 1.192 208 Y HN 0.313 nan 8.280 nan 0.000 0.454 209 Q N 3.953 123.743 119.800 -0.017 0.000 2.402 209 Q HA 0.133 4.473 4.340 -0.000 0.000 0.238 209 Q C 0.350 176.442 176.000 0.154 0.000 1.126 209 Q CA -0.357 55.463 55.803 0.027 0.000 0.904 209 Q CB 0.521 29.251 28.738 -0.012 0.000 1.357 209 Q HN 0.797 nan 8.270 nan 0.000 0.491 210 M N 1.453 121.170 119.600 0.196 0.000 2.132 210 M HA 0.090 4.570 4.480 -0.000 0.000 0.263 210 M C 0.959 177.468 176.300 0.348 0.000 1.065 210 M CA 1.020 56.439 55.300 0.197 0.000 1.122 210 M CB -0.722 31.964 32.600 0.142 0.000 1.365 210 M HN 0.545 nan 8.290 nan 0.000 0.411 211 G N -0.702 108.446 108.800 0.579 0.000 2.725 211 G HA2 0.702 4.662 3.960 -0.000 0.000 0.288 211 G HA3 0.702 4.662 3.960 -0.000 0.000 0.288 211 G C -1.373 173.795 174.900 0.445 0.000 1.399 211 G CA -0.679 44.754 45.100 0.555 0.000 0.859 211 G HN 0.147 nan 8.290 nan 0.000 0.479 212 I N 0.470 121.249 120.570 0.349 0.000 2.474 212 I HA 0.282 4.452 4.170 -0.000 0.000 0.294 212 I C -0.047 176.221 176.117 0.251 0.000 1.005 212 I CA -1.054 60.423 61.300 0.295 0.000 1.113 212 I CB 2.299 40.436 38.000 0.230 0.000 1.289 212 I HN 0.076 nan 8.210 nan 0.000 0.436 213 V N 5.161 125.198 119.914 0.204 0.000 2.485 213 V HA -0.009 4.111 4.120 -0.000 0.000 0.287 213 V C 0.841 176.934 176.094 -0.002 0.000 1.022 213 V CA 0.715 62.974 62.300 -0.068 0.000 1.067 213 V CB 0.939 32.740 31.823 -0.035 0.000 0.967 213 V HN 0.975 nan 8.190 nan 0.000 0.479 214 S N 5.370 121.032 115.700 -0.063 0.000 2.877 214 S HA 0.303 4.773 4.470 -0.000 0.000 0.230 214 S C 0.184 174.984 174.600 0.332 0.000 0.999 214 S CA -0.012 58.322 58.200 0.224 0.000 0.866 214 S CB 0.418 63.799 63.200 0.301 0.000 0.819 214 S HN 0.856 nan 8.310 nan 0.000 0.607 215 W N 0.129 121.433 121.300 0.006 0.000 3.069 215 W HA 0.672 5.331 4.660 -0.000 0.000 0.390 215 W C -0.439 176.092 176.519 0.020 0.000 1.130 215 W CA -0.471 56.866 57.345 -0.014 0.000 1.138 215 W CB 0.374 29.795 29.460 -0.066 0.000 1.497 215 W HN 0.632 nan 8.180 nan 0.000 0.600 216 G N 0.407 109.421 108.800 0.356 0.000 2.361 216 G HA2 0.350 4.309 3.960 -0.000 0.000 0.299 216 G HA3 0.350 4.309 3.960 -0.000 0.000 0.299 216 G C -2.061 173.018 174.900 0.299 0.000 1.544 216 G CA -0.936 44.262 45.100 0.163 0.000 0.860 216 G HN 0.505 nan 8.290 nan 0.000 0.610 220 c N 0.504 119.135 118.600 0.052 0.000 3.647 220 c HA 0.673 5.243 4.570 -0.000 0.000 0.349 220 c C 0.277 174.396 174.090 0.049 0.000 2.699 220 c CA -0.406 55.953 56.329 0.050 0.000 1.459 220 c CB -0.958 41.584 42.510 0.054 0.000 2.643 220 c HN 0.664 nan 8.230 nan 0.000 0.467 221 R N -0.185 120.325 120.500 0.017 0.000 2.855 221 R HA 0.269 4.609 4.340 -0.000 0.000 0.274 221 R C -2.279 174.007 176.300 -0.023 0.000 0.997 221 R CA -0.772 55.330 56.100 0.002 0.000 0.856 221 R CB 0.443 30.742 30.300 -0.001 0.000 1.378 221 R HN -0.011 nan 8.270 nan 0.000 0.462 222 D N 0.077 120.459 120.400 -0.030 0.000 2.460 222 D HA 0.458 5.098 4.640 -0.000 0.000 0.232 222 D C 0.579 176.830 176.300 -0.082 0.000 1.079 222 D CA 0.838 54.814 54.000 -0.041 0.000 0.864 222 D CB 1.428 42.225 40.800 -0.006 0.000 1.048 222 D HN 0.766 nan 8.370 nan 0.000 0.523 223 G N 2.808 111.494 108.800 -0.190 0.000 2.617 223 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.197 223 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.197 223 G C 0.350 174.973 174.900 -0.461 0.000 1.017 223 G CA -0.523 44.442 45.100 -0.225 0.000 0.713 223 G HN 0.381 nan 8.290 nan 0.000 0.481 224 K N -0.059 120.090 120.400 -0.418 0.000 2.123 224 K HA 0.718 5.038 4.320 -0.000 0.000 0.248 224 K C -1.032 175.199 176.600 -0.616 0.000 0.969 224 K CA -0.651 55.410 56.287 -0.377 0.000 0.882 224 K CB 1.370 33.829 32.500 -0.069 0.000 1.080 224 K HN 0.187 nan 8.250 nan 0.000 0.441 225 Y N -1.145 119.208 120.300 0.088 0.000 2.602 225 Y HA 0.412 4.962 4.550 -0.000 0.000 0.342 225 Y C 0.658 176.497 175.900 -0.102 0.000 1.029 225 Y CA -1.118 56.962 58.100 -0.034 0.000 1.080 225 Y CB 1.481 39.849 38.460 -0.152 0.000 1.284 225 Y HN 0.674 nan 8.280 nan 0.000 0.485 226 G N 0.735 109.537 108.800 0.003 0.000 2.390 226 G HA2 0.456 4.415 3.960 -0.000 0.000 0.270 226 G HA3 0.456 4.415 3.960 -0.000 0.000 0.270 226 G C -1.529 173.083 174.900 -0.480 0.000 1.211 226 G CA -0.172 44.820 45.100 -0.180 0.000 0.842 226 G HN 0.290 nan 8.290 nan 0.000 0.519 227 F N 1.220 120.687 119.950 -0.806 0.000 2.427 227 F HA 0.515 5.042 4.527 -0.000 0.000 0.346 227 F C -0.281 175.005 175.800 -0.856 0.000 1.120 227 F CA -0.496 56.966 58.000 -0.896 0.000 1.033 227 F CB 1.629 39.653 39.000 -1.627 0.000 1.126 227 F HN 0.342 nan 8.300 nan 0.000 0.462 228 Y N -0.120 119.758 120.300 -0.704 0.000 2.587 228 Y HA 0.527 5.077 4.550 -0.000 0.000 0.337 228 Y C 0.371 176.003 175.900 -0.447 0.000 1.065 228 Y CA -1.696 56.021 58.100 -0.639 0.000 1.126 228 Y CB 0.831 38.640 38.460 -1.084 0.000 1.279 228 Y HN 0.345 nan 8.280 nan 0.000 0.489 229 T N 1.330 115.911 114.554 0.045 0.000 2.869 229 T HA 0.024 4.374 4.350 -0.000 0.000 0.295 229 T C -0.316 174.584 174.700 0.334 0.000 0.987 229 T CA -0.367 61.854 62.100 0.202 0.000 1.109 229 T CB -0.015 68.999 68.868 0.243 0.000 0.932 229 T HN 0.483 nan 8.240 nan 0.000 0.518 230 H N 4.392 123.673 119.070 0.351 0.000 3.205 230 H HA 0.161 4.717 4.556 -0.000 0.000 0.262 230 H C 0.949 176.471 175.328 0.322 0.000 1.333 230 H CA -0.487 55.841 56.048 0.467 0.000 1.499 230 H CB -0.231 29.741 29.762 0.351 0.000 1.609 230 H HN 0.379 nan 8.280 nan 0.000 0.498 231 V N 5.967 126.130 119.914 0.414 0.000 2.287 231 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 231 V C 2.267 178.599 176.094 0.396 0.000 1.053 231 V CA 1.850 64.370 62.300 0.366 0.000 1.027 231 V CB -0.984 31.021 31.823 0.303 0.000 0.646 231 V HN 0.574 nan 8.190 nan 0.000 0.447 232 F N 1.629 121.750 119.950 0.286 0.000 2.065 232 F HA -0.230 4.296 4.527 -0.000 0.000 0.298 232 F C 2.580 178.557 175.800 0.295 0.000 1.112 232 F CA 2.231 60.390 58.000 0.265 0.000 1.212 232 F CB -0.635 38.496 39.000 0.218 0.000 0.975 232 F HN -0.041 nan 8.300 nan 0.000 0.476 233 R N -0.142 120.359 120.500 0.002 0.000 2.211 233 R HA -0.134 4.206 4.340 -0.000 0.000 0.240 233 R C 1.760 177.961 176.300 -0.166 0.000 1.144 233 R CA 1.131 56.998 56.100 -0.388 0.000 0.992 233 R CB -0.194 29.791 30.300 -0.525 0.000 0.869 233 R HN 0.335 nan 8.270 nan 0.000 0.462 234 L N -0.101 121.155 121.223 0.055 0.000 2.554 234 L HA 0.034 4.374 4.340 -0.000 0.000 0.225 234 L C 1.878 178.860 176.870 0.187 0.000 1.104 234 L CA 0.728 55.679 54.840 0.185 0.000 0.866 234 L CB -0.490 41.756 42.059 0.313 0.000 1.047 234 L HN 0.160 nan 8.230 nan 0.000 0.468 235 K N 0.676 121.124 120.400 0.080 0.000 2.362 235 K HA -0.197 4.123 4.320 -0.000 0.000 0.202 235 K C 1.856 178.472 176.600 0.028 0.000 1.045 235 K CA 1.071 57.407 56.287 0.081 0.000 0.936 235 K CB 0.342 32.929 32.500 0.146 0.000 0.747 235 K HN 0.121 nan 8.250 nan 0.000 0.467 236 K N -0.275 120.131 120.400 0.010 0.000 2.057 236 K HA -0.177 4.142 4.320 -0.000 0.000 0.206 236 K C 1.769 178.398 176.600 0.048 0.000 1.050 236 K CA 1.343 57.637 56.287 0.011 0.000 0.935 236 K CB -0.768 31.733 32.500 0.002 0.000 0.715 236 K HN 0.351 nan 8.250 nan 0.000 0.439 237 W N 2.611 123.875 121.300 -0.061 0.000 2.378 237 W HA -0.072 4.587 4.660 -0.000 0.000 0.313 237 W C 1.873 178.316 176.519 -0.127 0.000 1.197 237 W CA 1.127 58.409 57.345 -0.106 0.000 1.304 237 W CB -0.562 28.824 29.460 -0.124 0.000 1.148 237 W HN -0.081 nan 8.180 nan 0.000 0.494 238 I N 0.606 121.023 120.570 -0.254 0.000 2.093 238 I HA -0.510 3.660 4.170 -0.000 0.000 0.239 238 I C 2.749 178.559 176.117 -0.511 0.000 1.026 238 I CA 2.338 63.350 61.300 -0.479 0.000 1.295 238 I CB -1.271 36.632 38.000 -0.162 0.000 1.007 238 I HN 0.198 nan 8.210 nan 0.000 0.401 239 Q N 1.514 121.133 119.800 -0.302 0.000 1.998 239 Q HA -0.336 4.003 4.340 -0.000 0.000 0.209 239 Q C 2.286 178.093 176.000 -0.320 0.000 1.002 239 Q CA 2.590 58.232 55.803 -0.267 0.000 0.858 239 Q CB -0.255 28.396 28.738 -0.145 0.000 0.932 239 Q HN 0.368 nan 8.270 nan 0.000 0.416 240 K N -0.166 120.065 120.400 -0.281 0.000 2.207 240 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 240 K C 1.813 178.188 176.600 -0.376 0.000 1.046 240 K CA 1.881 58.011 56.287 -0.262 0.000 0.929 240 K CB -0.176 32.214 32.500 -0.183 0.000 0.720 240 K HN 0.367 nan 8.250 nan 0.000 0.463 241 V N -2.548 117.005 119.914 -0.602 0.000 3.431 241 V HA 0.077 4.197 4.120 -0.000 0.000 0.253 241 V C 1.767 177.488 176.094 -0.621 0.000 1.184 241 V CA 0.382 62.266 62.300 -0.692 0.000 1.104 241 V CB -0.174 31.003 31.823 -1.077 0.000 0.799 241 V HN 0.199 nan 8.190 nan 0.000 0.462 242 I N 0.978 121.143 120.570 -0.674 0.000 2.296 242 I HA 0.014 4.183 4.170 -0.000 0.000 0.242 242 I C 1.082 176.976 176.117 -0.372 0.000 1.087 242 I CA 1.284 62.116 61.300 -0.780 0.000 1.393 242 I CB -0.517 36.882 38.000 -1.002 0.000 1.093 242 I HN 0.242 nan 8.210 nan 0.000 0.421 243 D N 1.382 121.602 120.400 -0.301 0.000 2.652 243 D HA -0.028 4.612 4.640 -0.000 0.000 0.247 243 D C 1.485 177.707 176.300 -0.131 0.000 1.232 243 D CA 0.159 54.058 54.000 -0.169 0.000 0.863 243 D CB -0.114 40.598 40.800 -0.147 0.000 1.023 243 D HN 0.108 nan 8.370 nan 0.000 0.474 244 R N 0.572 120.994 120.500 -0.130 0.000 2.070 244 R HA 0.035 4.374 4.340 -0.000 0.000 0.227 244 R C 0.423 176.702 176.300 -0.035 0.000 1.147 244 R CA 0.733 56.777 56.100 -0.092 0.000 0.924 244 R CB -0.668 29.579 30.300 -0.089 0.000 0.827 244 R HN 0.175 nan 8.270 nan 0.000 0.431 245 L N 0.662 121.887 121.223 0.002 0.000 2.698 245 L HA 0.080 4.420 4.340 -0.000 0.000 0.272 245 L C 0.973 177.845 176.870 0.004 0.000 1.154 245 L CA 0.900 55.750 54.840 0.017 0.000 0.964 245 L CB 0.277 42.361 42.059 0.042 0.000 1.272 245 L HN 0.821 nan 8.230 nan 0.000 0.483 246 G N 1.538 110.337 108.800 -0.001 0.000 4.332 246 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.198 246 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.198 246 G C -0.007 174.889 174.900 -0.007 0.000 1.460 246 G CA 0.017 45.115 45.100 -0.004 0.000 0.900 246 G HN 0.504 nan 8.290 nan 0.000 0.325 247 S N 0.000 115.691 115.700 -0.015 0.000 2.498 247 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 247 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 247 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517