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 1dgr_1_A DATA FIRST_RESID 46 DATA SEQUENCE NNPYLFRSNK FLTLFKNQHG SLRLLQRFNE DTEKLENLRD YRVLEYCSKP DATA SEQUENCE NTLLLPHHSD SDLLVLVLEG QAILVLVNPD GRDTYKLDQG DAIKIQAGTP DATA SEQUENCE FYLINPDNNQ NLRILKFAIT FRRPGTVEDF FLSSTKRLPS YLSAFSKNFL DATA SEQUENCE EASYDSPYDE IEQTLLQEEQ EGVIVKMP 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 46 N HA 0.000 nan 4.740 nan 0.000 0.220 46 N C 0.000 175.474 175.510 -0.061 0.000 1.280 46 N CA 0.000 53.021 53.050 -0.049 0.000 0.885 46 N CB 0.000 38.451 38.487 -0.060 0.000 1.341 47 N N 3.768 122.422 118.700 -0.077 0.000 2.564 47 N HA 0.442 5.181 4.740 -0.002 0.000 0.248 47 N C -1.949 173.447 175.510 -0.191 0.000 0.986 47 N CA -1.912 51.089 53.050 -0.081 0.000 0.921 47 N CB 1.721 40.202 38.487 -0.011 0.000 1.136 47 N HN 0.488 nan 8.380 nan 0.000 0.509 48 P HA -0.025 nan 4.420 nan 0.000 0.229 48 P C 0.259 177.305 177.300 -0.423 0.000 1.160 48 P CA 0.803 63.637 63.100 -0.445 0.000 0.777 48 P CB 0.168 31.548 31.700 -0.533 0.000 0.814 49 Y N -0.520 119.790 120.300 0.017 0.000 2.490 49 Y HA 0.232 4.781 4.550 -0.001 0.000 0.281 49 Y C 1.218 177.232 175.900 0.191 0.000 1.174 49 Y CA -0.630 57.564 58.100 0.157 0.000 1.295 49 Y CB -0.420 38.112 38.460 0.120 0.000 1.062 49 Y HN -0.089 nan 8.280 nan 0.000 0.522 50 L N 0.081 121.334 121.223 0.050 0.000 2.289 50 L HA 0.473 4.812 4.340 -0.002 0.000 0.285 50 L C -1.524 175.224 176.870 -0.203 0.000 1.049 50 L CA -0.779 54.098 54.840 0.063 0.000 0.804 50 L CB 0.311 42.387 42.059 0.028 0.000 1.195 50 L HN -0.060 nan 8.230 nan 0.000 0.428 51 F N 4.895 124.934 119.950 0.148 0.000 2.676 51 F HA 0.516 5.042 4.527 -0.001 0.000 0.371 51 F C 0.308 176.212 175.800 0.173 0.000 1.141 51 F CA -0.790 57.296 58.000 0.142 0.000 1.133 51 F CB 0.624 39.717 39.000 0.155 0.000 1.376 51 F HN 0.351 nan 8.300 nan 0.000 0.491 52 R N 0.482 121.121 120.500 0.231 0.000 2.726 52 R HA 0.206 4.545 4.340 -0.002 0.000 0.272 52 R C 1.225 177.706 176.300 0.302 0.000 1.097 52 R CA -0.054 56.173 56.100 0.211 0.000 1.198 52 R CB 0.542 30.913 30.300 0.118 0.000 1.114 52 R HN 0.489 nan 8.270 nan 0.000 0.550 53 S N 1.511 117.346 115.700 0.226 0.000 2.419 53 S HA -0.160 4.309 4.470 -0.002 0.000 0.235 53 S C 1.553 176.310 174.600 0.262 0.000 1.019 53 S CA 1.538 59.859 58.200 0.203 0.000 0.982 53 S CB -0.267 62.941 63.200 0.013 0.000 0.789 53 S HN 0.662 nan 8.310 nan 0.000 0.490 54 N N 1.763 120.571 118.700 0.180 0.000 2.289 54 N HA -0.159 4.580 4.740 -0.002 0.000 0.184 54 N C 0.829 176.443 175.510 0.173 0.000 1.016 54 N CA 0.898 54.033 53.050 0.142 0.000 0.872 54 N CB -0.274 38.264 38.487 0.084 0.000 0.973 54 N HN 0.351 nan 8.380 nan 0.000 0.433 55 K N -0.339 120.190 120.400 0.215 0.000 2.591 55 K HA 0.096 4.415 4.320 -0.002 0.000 0.197 55 K C -0.643 176.017 176.600 0.099 0.000 1.026 55 K CA -0.029 56.346 56.287 0.146 0.000 1.127 55 K CB -0.124 32.462 32.500 0.144 0.000 0.871 55 K HN 0.084 nan 8.250 nan 0.000 0.507 56 F N 1.497 121.483 119.950 0.060 0.000 2.361 56 F HA 0.241 4.767 4.527 -0.002 0.000 0.364 56 F C 0.188 176.007 175.800 0.032 0.000 1.120 56 F CA -0.938 57.089 58.000 0.046 0.000 1.102 56 F CB 0.653 39.684 39.000 0.051 0.000 1.183 56 F HN -0.190 nan 8.300 nan 0.000 0.476 57 L N 2.889 124.186 121.223 0.125 0.000 2.367 57 L HA 0.279 4.618 4.340 -0.002 0.000 0.275 57 L C 0.712 177.657 176.870 0.126 0.000 1.129 57 L CA -0.426 54.468 54.840 0.090 0.000 0.839 57 L CB 0.558 42.637 42.059 0.033 0.000 1.133 57 L HN 0.504 nan 8.230 nan 0.000 0.453 58 T N 3.373 117.988 114.554 0.101 0.000 2.729 58 T HA 0.326 4.675 4.350 -0.002 0.000 0.296 58 T C 1.063 175.818 174.700 0.092 0.000 0.928 58 T CA -0.443 61.717 62.100 0.100 0.000 1.045 58 T CB 0.386 69.287 68.868 0.056 0.000 0.902 58 T HN 0.559 nan 8.240 nan 0.000 0.500 59 L N 4.399 125.699 121.223 0.129 0.000 2.240 59 L HA 0.370 4.709 4.340 -0.002 0.000 0.211 59 L C 0.316 177.316 176.870 0.216 0.000 1.106 59 L CA 0.456 55.379 54.840 0.138 0.000 0.793 59 L CB 0.071 42.215 42.059 0.142 0.000 0.927 59 L HN 0.737 nan 8.230 nan 0.000 0.446 60 F N 0.287 120.250 119.950 0.021 0.000 2.925 60 F HA 0.288 4.815 4.527 -0.001 0.000 0.347 60 F C -0.601 175.211 175.800 0.020 0.000 1.187 60 F CA -0.924 57.074 58.000 -0.003 0.000 1.189 60 F CB 0.592 39.566 39.000 -0.043 0.000 1.479 60 F HN -0.326 nan 8.300 nan 0.000 0.645 61 K N 4.769 124.791 120.400 -0.630 0.000 2.123 61 K HA 0.595 4.914 4.320 -0.002 0.000 0.248 61 K C -1.272 174.831 176.600 -0.828 0.000 0.969 61 K CA -0.688 55.288 56.287 -0.519 0.000 0.882 61 K CB 1.493 33.837 32.500 -0.260 0.000 1.080 61 K HN 0.780 nan 8.250 nan 0.000 0.441 62 N N 0.848 119.278 118.700 -0.449 0.000 2.961 62 N HA -0.051 4.688 4.740 -0.002 0.000 0.245 62 N C -0.403 175.053 175.510 -0.091 0.000 1.404 62 N CA -0.270 52.614 53.050 -0.276 0.000 0.880 62 N CB 1.537 39.925 38.487 -0.165 0.000 1.461 62 N HN 0.719 nan 8.380 nan 0.000 0.510 63 Q N 0.197 119.984 119.800 -0.023 0.000 2.482 63 Q HA 0.035 4.374 4.340 -0.002 0.000 0.209 63 Q C 0.036 175.928 176.000 -0.180 0.000 0.961 63 Q CA 1.385 57.126 55.803 -0.103 0.000 0.945 63 Q CB -0.189 28.466 28.738 -0.138 0.000 1.012 63 Q HN 0.592 nan 8.270 nan 0.000 0.515 64 H N -0.397 118.668 119.070 -0.009 0.000 2.639 64 H HA 0.441 4.996 4.556 -0.002 0.000 0.267 64 H C 0.530 175.860 175.328 0.003 0.000 0.958 64 H CA 0.602 56.659 56.048 0.015 0.000 1.221 64 H CB 1.414 31.211 29.762 0.058 0.000 1.446 64 H HN 0.396 nan 8.280 nan 0.000 0.512 65 G N -0.936 107.925 108.800 0.102 0.000 2.340 65 G HA2 0.430 4.389 3.960 -0.002 0.000 0.299 65 G HA3 0.430 4.389 3.960 -0.002 0.000 0.299 65 G C -1.420 173.494 174.900 0.024 0.000 1.291 65 G CA -0.292 44.817 45.100 0.015 0.000 0.841 65 G HN 0.366 nan 8.290 nan 0.000 0.500 66 S N -1.606 114.104 115.700 0.016 0.000 2.565 66 S HA 0.738 5.207 4.470 -0.002 0.000 0.269 66 S C -1.920 172.819 174.600 0.232 0.000 1.153 66 S CA -0.736 57.521 58.200 0.095 0.000 0.835 66 S CB 2.014 65.214 63.200 -0.001 0.000 1.122 66 S HN 1.806 nan 8.310 nan 0.000 0.462 67 L N 1.537 122.945 121.223 0.308 0.000 2.376 67 L HA 0.733 5.072 4.340 -0.002 0.000 0.275 67 L C -0.835 176.186 176.870 0.252 0.000 0.987 67 L CA -0.287 54.765 54.840 0.353 0.000 0.828 67 L CB 1.459 43.745 42.059 0.379 0.000 1.249 67 L HN 0.909 nan 8.230 nan 0.000 0.409 68 R N 4.029 124.683 120.500 0.255 0.000 2.803 68 R HA 0.805 5.144 4.340 -0.002 0.000 0.276 68 R C -1.599 174.905 176.300 0.339 0.000 0.978 68 R CA -0.947 55.325 56.100 0.287 0.000 0.939 68 R CB 2.219 32.700 30.300 0.301 0.000 1.179 68 R HN 0.534 nan 8.270 nan 0.000 0.472 69 L N 2.610 123.978 121.223 0.243 0.000 2.356 69 L HA 0.463 4.802 4.340 -0.002 0.000 0.277 69 L C -1.431 175.343 176.870 -0.161 0.000 0.996 69 L CA -0.888 53.994 54.840 0.069 0.000 0.822 69 L CB 1.678 43.750 42.059 0.022 0.000 1.256 69 L HN 0.551 nan 8.230 nan 0.000 0.413 70 L N 4.387 125.321 121.223 -0.482 0.000 2.417 70 L HA 0.392 4.731 4.340 -0.002 0.000 0.268 70 L C 0.288 176.875 176.870 -0.473 0.000 1.158 70 L CA 0.297 54.641 54.840 -0.826 0.000 0.819 70 L CB 0.992 42.396 42.059 -1.092 0.000 1.112 70 L HN 0.874 nan 8.230 nan 0.000 0.458 71 Q N 3.551 123.147 119.800 -0.340 0.000 2.524 71 Q HA 0.152 4.491 4.340 -0.002 0.000 0.246 71 Q C -0.538 175.286 176.000 -0.293 0.000 1.063 71 Q CA -0.256 55.427 55.803 -0.200 0.000 0.945 71 Q CB 0.194 28.897 28.738 -0.059 0.000 1.292 71 Q HN 0.543 nan 8.270 nan 0.000 0.518 72 R N 0.448 120.838 120.500 -0.183 0.000 2.640 72 R HA -0.027 4.312 4.340 -0.002 0.000 0.270 72 R C 0.392 176.626 176.300 -0.111 0.000 1.024 72 R CA -0.081 55.914 56.100 -0.176 0.000 1.085 72 R CB 0.133 30.402 30.300 -0.052 0.000 0.963 72 R HN 0.621 nan 8.270 nan 0.000 0.426 73 F N 1.521 121.476 119.950 0.009 0.000 2.216 73 F HA -0.172 4.354 4.527 -0.001 0.000 0.300 73 F C 1.976 177.892 175.800 0.193 0.000 1.085 73 F CA 1.287 59.327 58.000 0.066 0.000 1.326 73 F CB -0.195 38.808 39.000 0.006 0.000 1.027 73 F HN 0.577 nan 8.300 nan 0.000 0.497 74 N N -0.100 118.763 118.700 0.272 0.000 2.295 74 N HA -0.028 4.711 4.740 -0.002 0.000 0.221 74 N C 1.175 176.755 175.510 0.116 0.000 1.129 74 N CA 0.269 53.429 53.050 0.185 0.000 0.836 74 N CB -0.060 38.511 38.487 0.140 0.000 1.040 74 N HN 0.217 nan 8.380 nan 0.000 0.494 75 E N 1.414 121.684 120.200 0.116 0.000 2.006 75 E HA -0.119 4.230 4.350 -0.002 0.000 0.192 75 E C 0.329 176.955 176.600 0.043 0.000 0.993 75 E CA 1.543 57.980 56.400 0.062 0.000 0.808 75 E CB -0.071 29.662 29.700 0.055 0.000 0.764 75 E HN 0.217 nan 8.360 nan 0.000 0.449 76 D N -0.741 119.684 120.400 0.042 0.000 2.340 76 D HA 0.115 4.754 4.640 -0.002 0.000 0.217 76 D C -0.325 175.969 176.300 -0.010 0.000 1.081 76 D CA 0.311 54.310 54.000 -0.003 0.000 0.842 76 D CB 0.811 41.584 40.800 -0.045 0.000 0.934 76 D HN 0.034 nan 8.370 nan 0.000 0.511 77 T N 0.387 114.955 114.554 0.025 0.000 2.942 77 T HA 0.096 4.445 4.350 -0.002 0.000 0.327 77 T C -0.143 174.585 174.700 0.046 0.000 1.360 77 T CA -0.571 61.535 62.100 0.011 0.000 1.055 77 T CB 1.716 70.566 68.868 -0.030 0.000 1.261 77 T HN -0.143 nan 8.240 nan 0.000 0.485 78 E N 2.880 123.100 120.200 0.033 0.000 2.479 78 E HA 0.142 4.491 4.350 -0.002 0.000 0.193 78 E C 0.784 177.423 176.600 0.065 0.000 1.049 78 E CA 0.164 56.593 56.400 0.048 0.000 0.870 78 E CB 0.031 29.751 29.700 0.034 0.000 0.944 78 E HN 0.664 nan 8.360 nan 0.000 0.492 79 K N 0.542 120.983 120.400 0.068 0.000 2.459 79 K HA 0.219 4.538 4.320 -0.002 0.000 0.193 79 K C 0.847 177.551 176.600 0.174 0.000 1.030 79 K CA 0.299 56.652 56.287 0.111 0.000 1.026 79 K CB 0.324 32.875 32.500 0.085 0.000 0.809 79 K HN 0.106 nan 8.250 nan 0.000 0.504 80 L N 0.789 122.111 121.223 0.165 0.000 3.186 80 L HA 0.166 4.505 4.340 -0.002 0.000 0.292 80 L C 0.669 177.634 176.870 0.157 0.000 1.303 80 L CA -0.217 54.734 54.840 0.185 0.000 0.940 80 L CB 0.619 42.830 42.059 0.255 0.000 1.358 80 L HN -0.028 nan 8.230 nan 0.000 0.581 81 E N 1.343 121.615 120.200 0.120 0.000 2.268 81 E HA -0.142 4.207 4.350 -0.002 0.000 0.195 81 E C 1.564 178.222 176.600 0.098 0.000 0.995 81 E CA 0.788 57.247 56.400 0.098 0.000 0.836 81 E CB 0.026 29.769 29.700 0.071 0.000 0.763 81 E HN 0.642 nan 8.360 nan 0.000 0.491 82 N N 0.485 119.248 118.700 0.104 0.000 2.521 82 N HA -0.114 4.625 4.740 -0.002 0.000 0.188 82 N C 1.278 176.896 175.510 0.180 0.000 1.146 82 N CA 0.391 53.509 53.050 0.112 0.000 0.893 82 N CB -0.130 38.413 38.487 0.093 0.000 0.975 82 N HN 0.224 nan 8.380 nan 0.000 0.451 83 L N 0.499 121.838 121.223 0.192 0.000 2.808 83 L HA 0.266 4.606 4.340 -0.002 0.000 0.246 83 L C 2.201 179.268 176.870 0.328 0.000 1.153 83 L CA -0.238 54.796 54.840 0.323 0.000 0.956 83 L CB 0.135 42.243 42.059 0.081 0.000 1.270 83 L HN 0.138 nan 8.230 nan 0.000 0.528 84 R N -0.489 120.106 120.500 0.157 0.000 2.193 84 R HA -0.132 4.207 4.340 -0.002 0.000 0.229 84 R C 0.406 176.683 176.300 -0.038 0.000 1.110 84 R CA 1.405 57.556 56.100 0.085 0.000 0.988 84 R CB -0.194 30.135 30.300 0.047 0.000 0.871 84 R HN 0.218 nan 8.270 nan 0.000 0.458 85 D N -0.171 120.091 120.400 -0.230 0.000 2.340 85 D HA 0.028 4.667 4.640 -0.002 0.000 0.220 85 D C -0.505 175.471 176.300 -0.539 0.000 1.039 85 D CA 0.559 54.306 54.000 -0.422 0.000 0.866 85 D CB 0.059 40.519 40.800 -0.566 0.000 0.913 85 D HN 0.227 nan 8.370 nan 0.000 0.523 86 Y N 0.152 120.455 120.300 0.005 0.000 2.409 86 Y HA 0.533 5.082 4.550 -0.002 0.000 0.339 86 Y C 0.760 176.588 175.900 -0.120 0.000 1.033 86 Y CA -0.923 57.094 58.100 -0.138 0.000 1.094 86 Y CB 1.333 39.722 38.460 -0.119 0.000 1.210 86 Y HN -0.432 nan 8.280 nan 0.000 0.456 87 R N 1.088 121.515 120.500 -0.123 0.000 2.744 87 R HA 0.716 5.055 4.340 -0.002 0.000 0.279 87 R C -1.610 174.598 176.300 -0.153 0.000 0.977 87 R CA -1.193 54.799 56.100 -0.181 0.000 0.906 87 R CB 2.261 32.469 30.300 -0.153 0.000 1.197 87 R HN 0.501 nan 8.270 nan 0.000 0.463 88 V N 3.564 123.398 119.914 -0.133 0.000 2.513 88 V HA 0.537 4.656 4.120 -0.002 0.000 0.299 88 V C -0.478 175.662 176.094 0.077 0.000 1.035 88 V CA -0.757 61.581 62.300 0.065 0.000 0.889 88 V CB 1.790 33.693 31.823 0.134 0.000 0.988 88 V HN 0.450 nan 8.190 nan 0.000 0.440 89 L N 3.659 125.000 121.223 0.197 0.000 2.354 89 L HA 0.672 5.011 4.340 -0.002 0.000 0.264 89 L C -0.358 176.707 176.870 0.325 0.000 1.008 89 L CA -0.269 54.722 54.840 0.253 0.000 0.819 89 L CB 2.059 44.234 42.059 0.195 0.000 1.339 89 L HN 0.748 nan 8.230 nan 0.000 0.420 90 E N 0.822 121.231 120.200 0.348 0.000 2.248 90 E HA 0.438 4.787 4.350 -0.002 0.000 0.267 90 E C -2.058 174.716 176.600 0.289 0.000 0.877 90 E CA -0.658 55.899 56.400 0.261 0.000 0.759 90 E CB 1.850 31.618 29.700 0.113 0.000 1.182 90 E HN 0.479 nan 8.360 nan 0.000 0.418 91 Y N 3.953 124.329 120.300 0.127 0.000 2.391 91 Y HA 0.544 5.093 4.550 -0.002 0.000 0.341 91 Y C -1.633 174.328 175.900 0.101 0.000 0.965 91 Y CA -1.219 56.960 58.100 0.133 0.000 1.067 91 Y CB 1.440 40.001 38.460 0.169 0.000 1.199 91 Y HN 0.671 nan 8.280 nan 0.000 0.450 92 C N 6.217 125.222 119.300 -0.490 0.000 2.431 92 C HA 0.891 5.350 4.460 -0.002 0.000 0.321 92 C C -1.100 173.542 174.990 -0.580 0.000 1.202 92 C CA 0.049 58.800 59.018 -0.445 0.000 1.398 92 C CB -0.181 27.446 27.740 -0.188 0.000 2.047 92 C HN 0.983 nan 8.230 nan 0.000 0.465 93 S N 5.137 120.569 115.700 -0.447 0.000 2.569 93 S HA 0.664 5.133 4.470 -0.002 0.000 0.280 93 S C -1.173 173.387 174.600 -0.067 0.000 1.111 93 S CA -0.787 57.278 58.200 -0.225 0.000 0.887 93 S CB 1.283 64.387 63.200 -0.160 0.000 1.095 93 S HN 0.845 nan 8.310 nan 0.000 0.476 94 K N 0.846 121.250 120.400 0.005 0.000 2.117 94 K HA 0.485 4.804 4.320 -0.002 0.000 0.240 94 K C -2.696 173.938 176.600 0.057 0.000 1.031 94 K CA -2.166 54.132 56.287 0.019 0.000 0.909 94 K CB -0.045 32.460 32.500 0.008 0.000 1.097 94 K HN 0.378 nan 8.250 nan 0.000 0.492 95 P HA -0.049 nan 4.420 nan 0.000 0.266 95 P C -1.103 176.250 177.300 0.088 0.000 1.193 95 P CA 0.452 63.588 63.100 0.061 0.000 0.770 95 P CB 0.139 31.864 31.700 0.042 0.000 0.836 96 N N -1.321 117.431 118.700 0.087 0.000 2.696 96 N HA -0.151 4.589 4.740 -0.002 0.000 0.256 96 N C -0.534 175.043 175.510 0.112 0.000 1.031 96 N CA 1.327 54.433 53.050 0.093 0.000 0.730 96 N CB -1.843 36.691 38.487 0.079 0.000 0.894 96 N HN 0.524 nan 8.380 nan 0.000 0.544 97 T N -2.819 111.813 114.554 0.129 0.000 2.924 97 T HA 0.754 5.103 4.350 -0.002 0.000 0.291 97 T C -0.576 174.219 174.700 0.158 0.000 1.045 97 T CA -1.063 61.120 62.100 0.138 0.000 1.015 97 T CB 2.569 71.542 68.868 0.175 0.000 1.103 97 T HN 0.213 nan 8.240 nan 0.000 0.496 98 L N 1.744 123.052 121.223 0.142 0.000 2.410 98 L HA 0.748 5.087 4.340 -0.002 0.000 0.270 98 L C -1.609 175.366 176.870 0.175 0.000 0.983 98 L CA -1.096 53.844 54.840 0.168 0.000 0.822 98 L CB 1.830 43.952 42.059 0.106 0.000 1.285 98 L HN 0.801 nan 8.230 nan 0.000 0.409 99 L N 5.596 126.953 121.223 0.222 0.000 2.257 99 L HA 0.501 4.840 4.340 -0.002 0.000 0.290 99 L C -0.634 176.341 176.870 0.174 0.000 1.044 99 L CA -0.044 54.900 54.840 0.174 0.000 0.810 99 L CB 0.732 42.839 42.059 0.081 0.000 1.193 99 L HN 0.641 nan 8.230 nan 0.000 0.425 100 L N 7.259 128.567 121.223 0.142 0.000 2.506 100 L HA 0.157 4.496 4.340 -0.002 0.000 0.281 100 L C -1.678 175.323 176.870 0.217 0.000 1.228 100 L CA -1.508 53.418 54.840 0.144 0.000 0.850 100 L CB -0.151 41.978 42.059 0.115 0.000 1.110 100 L HN 0.544 nan 8.230 nan 0.000 0.496 101 P HA -0.012 nan 4.420 nan 0.000 0.262 101 P C -1.064 176.253 177.300 0.028 0.000 1.182 101 P CA 0.637 63.785 63.100 0.081 0.000 0.761 101 P CB 0.317 32.053 31.700 0.059 0.000 0.795 102 H N 1.024 119.868 119.070 -0.377 0.000 3.037 102 H HA 0.356 4.911 4.556 -0.001 0.000 0.336 102 H C -1.130 173.999 175.328 -0.331 0.000 1.323 102 H CA -0.770 54.986 56.048 -0.487 0.000 1.159 102 H CB 1.166 30.108 29.762 -1.367 0.000 1.882 102 H HN 0.615 nan 8.280 nan 0.000 0.535 103 H N 0.598 119.549 119.070 -0.199 0.000 2.569 103 H HA 0.612 5.167 4.556 -0.001 0.000 0.357 103 H C -1.152 174.228 175.328 0.087 0.000 1.153 103 H CA -0.631 55.366 56.048 -0.085 0.000 1.193 103 H CB 2.210 31.965 29.762 -0.011 0.000 1.602 103 H HN 0.492 nan 8.280 nan 0.000 0.523 104 S N 0.319 116.123 115.700 0.173 0.000 2.651 104 S HA 0.067 4.536 4.470 -0.002 0.000 0.291 104 S C 0.734 175.433 174.600 0.165 0.000 1.141 104 S CA -0.404 57.887 58.200 0.153 0.000 1.027 104 S CB 0.847 64.162 63.200 0.192 0.000 1.043 104 S HN 0.815 nan 8.310 nan 0.000 0.530 105 D N 1.336 121.798 120.400 0.104 0.000 2.340 105 D HA 0.136 4.775 4.640 -0.002 0.000 0.220 105 D C 0.077 176.266 176.300 -0.185 0.000 1.039 105 D CA 0.014 54.018 54.000 0.006 0.000 0.866 105 D CB 0.047 40.854 40.800 0.011 0.000 0.913 105 D HN 0.201 nan 8.370 nan 0.000 0.523 106 S N -0.106 115.557 115.700 -0.062 0.000 2.638 106 S HA 0.312 4.782 4.470 -0.002 0.000 0.302 106 S C -0.706 173.971 174.600 0.129 0.000 1.096 106 S CA -0.854 57.319 58.200 -0.044 0.000 0.953 106 S CB 1.962 65.127 63.200 -0.057 0.000 1.107 106 S HN 0.009 nan 8.310 nan 0.000 0.503 107 D N 1.640 122.169 120.400 0.215 0.000 2.351 107 D HA 0.386 5.025 4.640 -0.002 0.000 0.251 107 D C -0.652 175.707 176.300 0.099 0.000 1.137 107 D CA 0.171 54.272 54.000 0.167 0.000 0.879 107 D CB 0.593 41.502 40.800 0.182 0.000 1.181 107 D HN 0.258 nan 8.370 nan 0.000 0.448 108 L N 2.223 123.476 121.223 0.050 0.000 2.346 108 L HA 0.372 4.711 4.340 -0.002 0.000 0.276 108 L C -0.588 176.304 176.870 0.036 0.000 1.006 108 L CA -1.106 53.756 54.840 0.036 0.000 0.817 108 L CB 1.905 43.950 42.059 -0.023 0.000 1.272 108 L HN 0.096 nan 8.230 nan 0.000 0.421 109 L N 4.473 125.762 121.223 0.110 0.000 2.301 109 L HA 0.445 4.784 4.340 -0.002 0.000 0.278 109 L C -0.547 176.376 176.870 0.089 0.000 1.022 109 L CA -0.256 54.646 54.840 0.103 0.000 0.854 109 L CB 1.348 43.520 42.059 0.188 0.000 1.226 109 L HN 0.229 nan 8.230 nan 0.000 0.429 110 V N 5.811 125.735 119.914 0.016 0.000 2.498 110 V HA 0.385 4.504 4.120 -0.002 0.000 0.279 110 V C -0.297 175.816 176.094 0.032 0.000 1.048 110 V CA -0.409 61.907 62.300 0.027 0.000 0.967 110 V CB 1.411 33.216 31.823 -0.030 0.000 0.988 110 V HN 0.605 nan 8.190 nan 0.000 0.473 111 L N 6.403 127.665 121.223 0.064 0.000 2.441 111 L HA 0.529 4.868 4.340 -0.002 0.000 0.270 111 L C -0.387 176.524 176.870 0.068 0.000 0.973 111 L CA -0.170 54.700 54.840 0.050 0.000 0.842 111 L CB 1.961 44.046 42.059 0.043 0.000 1.239 111 L HN 0.403 nan 8.230 nan 0.000 0.406 112 V N 7.142 127.089 119.914 0.056 0.000 2.403 112 V HA 0.067 4.186 4.120 -0.002 0.000 0.265 112 V C 1.495 177.620 176.094 0.052 0.000 1.034 112 V CA 0.179 62.519 62.300 0.066 0.000 1.036 112 V CB 0.427 32.285 31.823 0.059 0.000 1.032 112 V HN 0.794 nan 8.190 nan 0.000 0.478 113 L N 2.986 124.243 121.223 0.057 0.000 2.131 113 L HA 0.230 4.569 4.340 -0.002 0.000 0.206 113 L C 1.089 177.978 176.870 0.031 0.000 1.087 113 L CA 1.086 55.950 54.840 0.040 0.000 0.767 113 L CB 0.172 42.256 42.059 0.042 0.000 0.917 113 L HN 0.675 nan 8.230 nan 0.000 0.441 114 E N -1.320 118.900 120.200 0.034 0.000 2.372 114 E HA 0.457 4.806 4.350 -0.002 0.000 0.279 114 E C -0.541 176.078 176.600 0.032 0.000 0.946 114 E CA 0.101 56.516 56.400 0.025 0.000 0.769 114 E CB 1.998 31.706 29.700 0.013 0.000 1.230 114 E HN 0.093 nan 8.360 nan 0.000 0.442 115 G N 2.211 111.028 108.800 0.030 0.000 2.587 115 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.212 115 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.212 115 G C -0.881 174.046 174.900 0.046 0.000 1.327 115 G CA 0.026 45.147 45.100 0.036 0.000 0.898 115 G HN 0.638 nan 8.290 nan 0.000 0.551 116 Q N -0.656 119.177 119.800 0.055 0.000 2.451 116 Q HA 0.743 5.082 4.340 -0.002 0.000 0.281 116 Q C -0.530 175.519 176.000 0.082 0.000 1.099 116 Q CA -0.334 55.505 55.803 0.061 0.000 0.806 116 Q CB 1.998 30.768 28.738 0.053 0.000 1.419 116 Q HN 2.248 nan 8.270 nan 0.000 0.427 117 A N 2.273 125.146 122.820 0.088 0.000 2.612 117 A HA 0.623 4.942 4.320 -0.002 0.000 0.293 117 A C -1.762 175.884 177.584 0.104 0.000 1.075 117 A CA -0.619 51.485 52.037 0.112 0.000 0.680 117 A CB 1.402 20.485 19.000 0.140 0.000 1.279 117 A HN 0.552 nan 8.150 nan 0.000 0.411 118 I N 1.786 122.422 120.570 0.110 0.000 2.362 118 I HA 0.458 4.627 4.170 -0.002 0.000 0.289 118 I C -0.834 175.327 176.117 0.074 0.000 0.994 118 I CA -0.454 60.898 61.300 0.087 0.000 1.158 118 I CB 0.995 39.044 38.000 0.082 0.000 1.315 118 I HN 0.584 nan 8.210 nan 0.000 0.451 119 L N 8.330 129.593 121.223 0.066 0.000 2.322 119 L HA 0.631 4.970 4.340 -0.002 0.000 0.281 119 L C -0.828 176.012 176.870 -0.049 0.000 1.014 119 L CA -0.382 54.485 54.840 0.045 0.000 0.815 119 L CB 1.804 43.925 42.059 0.103 0.000 1.247 119 L HN 0.279 nan 8.230 nan 0.000 0.421 120 V N 6.584 126.347 119.914 -0.251 0.000 2.407 120 V HA 0.430 4.549 4.120 -0.002 0.000 0.291 120 V C -0.209 175.766 176.094 -0.198 0.000 1.018 120 V CA -0.535 61.539 62.300 -0.376 0.000 0.842 120 V CB 1.503 32.777 31.823 -0.914 0.000 0.996 120 V HN 0.591 nan 8.190 nan 0.000 0.426 121 L N 5.549 126.748 121.223 -0.040 0.000 2.272 121 L HA 0.568 4.907 4.340 -0.002 0.000 0.289 121 L C -0.344 176.555 176.870 0.049 0.000 1.032 121 L CA -0.712 54.163 54.840 0.059 0.000 0.810 121 L CB 1.706 43.824 42.059 0.099 0.000 1.205 121 L HN 0.343 nan 8.230 nan 0.000 0.422 122 V N 3.561 123.532 119.914 0.094 0.000 2.465 122 V HA 0.335 4.454 4.120 -0.002 0.000 0.279 122 V C 0.070 176.204 176.094 0.065 0.000 1.045 122 V CA -0.642 61.712 62.300 0.090 0.000 0.938 122 V CB 1.272 33.174 31.823 0.133 0.000 0.986 122 V HN 0.722 nan 8.190 nan 0.000 0.467 123 N N 6.022 124.749 118.700 0.045 0.000 2.362 123 N HA 0.454 5.193 4.740 -0.002 0.000 0.299 123 N C -1.866 173.659 175.510 0.025 0.000 1.170 123 N CA -1.518 51.550 53.050 0.030 0.000 0.825 123 N CB 2.024 40.524 38.487 0.022 0.000 1.299 123 N HN 0.307 nan 8.380 nan 0.000 0.502 124 P HA -0.078 nan 4.420 nan 0.000 0.230 124 P C 0.294 177.600 177.300 0.011 0.000 1.158 124 P CA 1.187 64.293 63.100 0.011 0.000 0.769 124 P CB 0.584 32.284 31.700 -0.000 0.000 0.807 125 D N -0.605 119.801 120.400 0.010 0.000 2.262 125 D HA 0.158 4.797 4.640 -0.002 0.000 0.212 125 D C 1.275 177.581 176.300 0.010 0.000 0.964 125 D CA 1.224 55.229 54.000 0.008 0.000 0.875 125 D CB 0.406 41.209 40.800 0.005 0.000 0.996 125 D HN 0.181 nan 8.370 nan 0.000 0.497 126 G N -1.082 107.725 108.800 0.013 0.000 2.512 126 G HA2 0.416 4.375 3.960 -0.002 0.000 0.186 126 G HA3 0.416 4.375 3.960 -0.002 0.000 0.186 126 G C -1.423 173.487 174.900 0.017 0.000 1.189 126 G CA -0.351 44.757 45.100 0.013 0.000 0.994 126 G HN 0.303 nan 8.290 nan 0.000 0.506 127 R N -0.418 120.083 120.500 0.002 0.000 2.692 127 R HA 0.642 4.981 4.340 -0.002 0.000 0.269 127 R C -2.275 173.987 176.300 -0.063 0.000 1.030 127 R CA -0.897 55.198 56.100 -0.008 0.000 0.882 127 R CB 1.954 32.266 30.300 0.020 0.000 1.250 127 R HN 0.393 nan 8.270 nan 0.000 0.465 128 D N 1.305 121.640 120.400 -0.109 0.000 2.505 128 D HA 0.331 4.971 4.640 -0.002 0.000 0.249 128 D C -0.848 175.205 176.300 -0.413 0.000 1.082 128 D CA -0.373 53.460 54.000 -0.278 0.000 0.839 128 D CB 2.583 43.227 40.800 -0.260 0.000 1.317 128 D HN 0.438 nan 8.370 nan 0.000 0.497 129 T N 1.892 116.140 114.554 -0.509 0.000 2.797 129 T HA 0.467 4.816 4.350 -0.002 0.000 0.279 129 T C -0.839 173.520 174.700 -0.568 0.000 0.991 129 T CA -0.433 61.428 62.100 -0.398 0.000 0.979 129 T CB 0.632 69.383 68.868 -0.195 0.000 0.943 129 T HN 0.148 nan 8.240 nan 0.000 0.444 130 Y N 1.200 121.480 120.300 -0.034 0.000 2.477 130 Y HA 0.507 5.056 4.550 -0.002 0.000 0.347 130 Y C 0.186 176.082 175.900 -0.007 0.000 0.981 130 Y CA -1.216 56.872 58.100 -0.020 0.000 1.033 130 Y CB 1.833 40.277 38.460 -0.028 0.000 1.245 130 Y HN 0.400 nan 8.280 nan 0.000 0.455 131 K N 4.092 124.593 120.400 0.168 0.000 2.265 131 K HA 0.604 4.923 4.320 -0.002 0.000 0.267 131 K C -1.616 175.043 176.600 0.098 0.000 0.994 131 K CA -0.331 56.019 56.287 0.105 0.000 0.860 131 K CB 0.544 33.088 32.500 0.074 0.000 1.099 131 K HN 0.711 nan 8.250 nan 0.000 0.448 132 L N 3.671 124.945 121.223 0.084 0.000 2.307 132 L HA 0.395 4.735 4.340 -0.002 0.000 0.284 132 L C -0.217 176.685 176.870 0.054 0.000 1.023 132 L CA -0.937 53.939 54.840 0.061 0.000 0.810 132 L CB 1.507 43.601 42.059 0.059 0.000 1.231 132 L HN 0.602 nan 8.230 nan 0.000 0.423 133 D N 0.886 121.310 120.400 0.040 0.000 2.326 133 D HA 0.138 4.777 4.640 -0.002 0.000 0.248 133 D C -0.231 176.088 176.300 0.031 0.000 1.001 133 D CA -0.481 53.541 54.000 0.036 0.000 0.961 133 D CB 1.292 42.109 40.800 0.029 0.000 1.183 133 D HN 0.295 nan 8.370 nan 0.000 0.502 134 Q N 0.357 120.174 119.800 0.029 0.000 2.269 134 Q HA 0.156 4.495 4.340 -0.002 0.000 0.300 134 Q C 0.749 176.760 176.000 0.018 0.000 1.070 134 Q CA 1.205 57.023 55.803 0.026 0.000 0.957 134 Q CB 0.281 29.032 28.738 0.022 0.000 1.131 134 Q HN 0.796 nan 8.270 nan 0.000 0.377 135 G N 4.222 113.033 108.800 0.017 0.000 2.194 135 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.236 135 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.236 135 G C -0.208 174.693 174.900 0.002 0.000 0.987 135 G CA 0.117 45.222 45.100 0.008 0.000 0.635 135 G HN 0.627 nan 8.290 nan 0.000 0.520 136 D N 1.092 121.495 120.400 0.006 0.000 2.339 136 D HA 0.696 5.335 4.640 -0.002 0.000 0.245 136 D C 0.555 176.848 176.300 -0.012 0.000 1.115 136 D CA 1.135 55.131 54.000 -0.006 0.000 0.917 136 D CB 1.484 42.283 40.800 -0.002 0.000 1.192 136 D HN 0.891 nan 8.370 nan 0.000 0.428 137 A N 1.502 124.303 122.820 -0.033 0.000 2.515 137 A HA 0.825 5.144 4.320 -0.002 0.000 0.296 137 A C -1.063 176.475 177.584 -0.075 0.000 1.094 137 A CA -0.632 51.382 52.037 -0.038 0.000 0.718 137 A CB 1.443 20.424 19.000 -0.032 0.000 1.307 137 A HN 0.546 nan 8.150 nan 0.000 0.408 138 I N -0.065 120.455 120.570 -0.084 0.000 2.882 138 I HA 0.419 4.588 4.170 -0.002 0.000 0.298 138 I C -1.295 174.756 176.117 -0.111 0.000 1.462 138 I CA -0.591 60.628 61.300 -0.135 0.000 1.000 138 I CB 2.016 39.885 38.000 -0.218 0.000 1.340 138 I HN 0.776 nan 8.210 nan 0.000 0.462 139 K N 7.008 127.340 120.400 -0.113 0.000 2.156 139 K HA 0.624 4.943 4.320 -0.002 0.000 0.271 139 K C -1.521 175.008 176.600 -0.117 0.000 0.995 139 K CA -0.524 55.715 56.287 -0.080 0.000 0.890 139 K CB 1.170 33.644 32.500 -0.043 0.000 1.073 139 K HN 0.542 nan 8.250 nan 0.000 0.454 140 I N 4.780 125.271 120.570 -0.132 0.000 2.382 140 I HA 0.136 4.305 4.170 -0.002 0.000 0.285 140 I C -0.096 175.973 176.117 -0.080 0.000 1.007 140 I CA -0.766 60.423 61.300 -0.184 0.000 1.142 140 I CB 1.756 39.499 38.000 -0.429 0.000 1.289 140 I HN 0.571 nan 8.210 nan 0.000 0.453 141 Q N 4.322 124.103 119.800 -0.032 0.000 2.332 141 Q HA 0.369 4.708 4.340 -0.002 0.000 0.263 141 Q C 0.366 176.410 176.000 0.074 0.000 0.979 141 Q CA -0.494 55.326 55.803 0.028 0.000 0.885 141 Q CB 1.314 30.063 28.738 0.019 0.000 1.218 141 Q HN 0.772 nan 8.270 nan 0.000 0.405 142 A N 1.804 124.714 122.820 0.150 0.000 2.587 142 A HA 0.294 4.613 4.320 -0.002 0.000 0.233 142 A C 1.280 178.962 177.584 0.162 0.000 1.049 142 A CA 0.854 53.010 52.037 0.198 0.000 0.754 142 A CB -0.457 18.751 19.000 0.346 0.000 0.977 142 A HN 1.076 nan 8.150 nan 0.000 0.509 143 G N 1.272 110.178 108.800 0.177 0.000 2.176 143 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.253 143 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.253 143 G C 0.382 175.294 174.900 0.021 0.000 0.979 143 G CA 0.591 45.736 45.100 0.075 0.000 0.641 143 G HN 1.366 nan 8.290 nan 0.000 0.530 144 T N 3.317 117.937 114.554 0.111 0.000 2.728 144 T HA 0.522 4.871 4.350 -0.002 0.000 0.296 144 T C -2.365 172.467 174.700 0.221 0.000 0.940 144 T CA -0.779 61.388 62.100 0.113 0.000 1.013 144 T CB 2.027 70.946 68.868 0.086 0.000 0.912 144 T HN 0.094 nan 8.240 nan 0.000 0.484 145 P HA 0.439 nan 4.420 nan 0.000 0.276 145 P C -0.862 176.556 177.300 0.198 0.000 1.230 145 P CA -0.422 62.761 63.100 0.138 0.000 0.776 145 P CB 0.303 32.073 31.700 0.116 0.000 0.888 146 F N 1.415 121.313 119.950 -0.087 0.000 2.686 146 F HA 0.751 5.277 4.527 -0.002 0.000 0.311 146 F C -1.839 173.994 175.800 0.055 0.000 1.128 146 F CA -1.629 56.336 58.000 -0.059 0.000 0.946 146 F CB 1.037 39.962 39.000 -0.124 0.000 1.336 146 F HN 0.344 nan 8.300 nan 0.000 0.457 147 Y N 1.043 121.386 120.300 0.073 0.000 2.492 147 Y HA 0.829 5.378 4.550 -0.002 0.000 0.346 147 Y C -2.188 173.824 175.900 0.187 0.000 0.997 147 Y CA -1.818 56.309 58.100 0.045 0.000 1.025 147 Y CB 1.402 39.886 38.460 0.040 0.000 1.263 147 Y HN 0.821 nan 8.280 nan 0.000 0.454 148 L N 4.391 125.790 121.223 0.293 0.000 2.329 148 L HA 0.669 5.008 4.340 -0.002 0.000 0.279 148 L C -0.943 176.095 176.870 0.280 0.000 1.014 148 L CA -1.141 53.851 54.840 0.252 0.000 0.814 148 L CB 1.396 43.598 42.059 0.239 0.000 1.257 148 L HN 0.778 nan 8.230 nan 0.000 0.424 149 I N 3.562 124.274 120.570 0.236 0.000 2.509 149 I HA 0.355 4.524 4.170 -0.002 0.000 0.293 149 I C -0.549 175.681 176.117 0.188 0.000 1.020 149 I CA -0.781 60.651 61.300 0.220 0.000 1.088 149 I CB 2.041 40.161 38.000 0.199 0.000 1.267 149 I HN 0.510 nan 8.210 nan 0.000 0.430 150 N N 7.986 126.790 118.700 0.174 0.000 2.609 150 N HA 0.292 5.031 4.740 -0.002 0.000 0.234 150 N C -1.830 173.745 175.510 0.108 0.000 1.001 150 N CA -2.469 50.663 53.050 0.137 0.000 0.926 150 N CB 1.291 39.853 38.487 0.125 0.000 1.130 150 N HN 0.280 nan 8.380 nan 0.000 0.510 151 P HA -0.052 nan 4.420 nan 0.000 0.220 151 P C 0.090 177.428 177.300 0.064 0.000 1.152 151 P CA 0.428 63.575 63.100 0.078 0.000 0.812 151 P CB 0.356 32.100 31.700 0.072 0.000 0.792 152 D N 0.072 120.507 120.400 0.060 0.000 2.406 152 D HA -0.041 4.598 4.640 -0.002 0.000 0.234 152 D C 1.195 177.522 176.300 0.045 0.000 1.196 152 D CA 0.522 54.550 54.000 0.047 0.000 0.881 152 D CB 0.356 41.181 40.800 0.042 0.000 1.205 152 D HN -0.083 nan 8.370 nan 0.000 0.453 153 N N 1.349 120.070 118.700 0.036 0.000 2.197 153 N HA 0.075 4.814 4.740 -0.002 0.000 0.201 153 N C -0.049 175.477 175.510 0.026 0.000 1.148 153 N CA 0.018 53.087 53.050 0.033 0.000 0.883 153 N CB 0.306 38.810 38.487 0.030 0.000 1.012 153 N HN 0.385 nan 8.380 nan 0.000 0.507 154 N N 0.026 118.740 118.700 0.022 0.000 2.372 154 N HA -0.014 4.725 4.740 -0.002 0.000 0.242 154 N C 0.196 175.714 175.510 0.012 0.000 1.124 154 N CA -0.003 53.056 53.050 0.015 0.000 0.824 154 N CB 1.174 39.668 38.487 0.012 0.000 1.468 154 N HN 0.156 nan 8.380 nan 0.000 0.470 155 Q N 1.471 121.281 119.800 0.017 0.000 2.243 155 Q HA 0.239 4.578 4.340 -0.002 0.000 0.252 155 Q C -0.656 175.353 176.000 0.015 0.000 0.909 155 Q CA -0.521 55.291 55.803 0.014 0.000 0.922 155 Q CB 0.992 29.741 28.738 0.017 0.000 1.215 155 Q HN 0.067 nan 8.270 nan 0.000 0.427 156 N N 1.889 120.591 118.700 0.004 0.000 2.381 156 N HA 0.241 4.980 4.740 -0.002 0.000 0.254 156 N C -1.017 174.494 175.510 0.002 0.000 1.264 156 N CA -0.176 52.871 53.050 -0.005 0.000 0.942 156 N CB 0.517 38.989 38.487 -0.025 0.000 1.190 156 N HN 0.427 nan 8.380 nan 0.000 0.495 157 L N 0.678 121.894 121.223 -0.013 0.000 2.349 157 L HA 0.433 4.772 4.340 -0.002 0.000 0.278 157 L C -0.671 176.183 176.870 -0.027 0.000 0.996 157 L CA -0.305 54.540 54.840 0.008 0.000 0.825 157 L CB 0.881 42.972 42.059 0.054 0.000 1.243 157 L HN 0.365 nan 8.230 nan 0.000 0.412 158 R N 6.112 126.620 120.500 0.014 0.000 2.439 158 R HA 0.679 5.018 4.340 -0.002 0.000 0.310 158 R C -1.325 175.026 176.300 0.086 0.000 0.955 158 R CA -0.640 55.472 56.100 0.019 0.000 0.853 158 R CB 1.876 32.177 30.300 0.002 0.000 1.171 158 R HN 0.622 nan 8.270 nan 0.000 0.449 159 I N 3.714 124.373 120.570 0.149 0.000 2.545 159 I HA 0.275 4.444 4.170 -0.002 0.000 0.292 159 I C -1.006 175.231 176.117 0.199 0.000 1.040 159 I CA -1.140 60.277 61.300 0.195 0.000 1.068 159 I CB 2.274 40.451 38.000 0.295 0.000 1.251 159 I HN 0.290 nan 8.210 nan 0.000 0.424 160 L N 7.137 128.458 121.223 0.163 0.000 2.282 160 L HA 0.435 4.774 4.340 -0.002 0.000 0.288 160 L C -0.666 176.322 176.870 0.196 0.000 1.033 160 L CA -0.018 54.931 54.840 0.182 0.000 0.807 160 L CB 0.711 42.860 42.059 0.149 0.000 1.209 160 L HN 0.427 nan 8.230 nan 0.000 0.423 161 K N 5.467 126.003 120.400 0.228 0.000 2.425 161 K HA 0.303 4.622 4.320 -0.002 0.000 0.259 161 K C -1.436 175.319 176.600 0.257 0.000 0.978 161 K CA -0.496 55.919 56.287 0.212 0.000 0.883 161 K CB 1.223 33.837 32.500 0.191 0.000 1.110 161 K HN 0.389 nan 8.250 nan 0.000 0.436 162 F N 2.808 122.814 119.950 0.093 0.000 2.391 162 F HA 0.387 4.913 4.527 -0.002 0.000 0.359 162 F C -0.233 175.640 175.800 0.122 0.000 1.122 162 F CA -0.833 57.229 58.000 0.104 0.000 1.120 162 F CB 0.701 39.740 39.000 0.064 0.000 1.142 162 F HN 0.502 nan 8.300 nan 0.000 0.483 163 A N 6.702 129.371 122.820 -0.252 0.000 2.292 163 A HA 0.711 5.030 4.320 -0.002 0.000 0.319 163 A C -1.001 176.472 177.584 -0.184 0.000 1.206 163 A CA -0.557 51.397 52.037 -0.139 0.000 0.835 163 A CB 0.323 19.279 19.000 -0.073 0.000 1.164 163 A HN 0.626 nan 8.150 nan 0.000 0.505 164 I N 2.657 123.227 120.570 0.000 0.000 2.371 164 I HA 0.264 4.433 4.170 -0.002 0.000 0.282 164 I C 0.871 177.031 176.117 0.071 0.000 1.031 164 I CA 0.118 61.467 61.300 0.081 0.000 1.180 164 I CB 1.558 39.693 38.000 0.225 0.000 1.336 164 I HN 0.680 nan 8.210 nan 0.000 0.467 165 T N 2.183 116.706 114.554 -0.051 0.000 2.913 165 T HA 0.559 4.908 4.350 -0.002 0.000 0.287 165 T C 0.441 175.164 174.700 0.039 0.000 1.008 165 T CA -0.198 61.853 62.100 -0.082 0.000 1.067 165 T CB 1.063 69.843 68.868 -0.147 0.000 0.996 165 T HN 0.523 nan 8.240 nan 0.000 0.513 166 F N -0.414 119.504 119.950 -0.053 0.000 2.828 166 F HA 0.437 4.963 4.527 -0.001 0.000 0.368 166 F C 1.945 177.729 175.800 -0.026 0.000 0.877 166 F CA -0.796 57.178 58.000 -0.044 0.000 1.071 166 F CB -0.048 38.934 39.000 -0.029 0.000 1.006 166 F HN 0.578 nan 8.300 nan 0.000 0.598 167 R N 1.561 121.803 120.500 -0.430 0.000 2.062 167 R HA 0.161 4.500 4.340 -0.002 0.000 0.229 167 R C 0.485 176.728 176.300 -0.095 0.000 1.128 167 R CA 1.085 57.067 56.100 -0.198 0.000 0.960 167 R CB 0.106 30.219 30.300 -0.312 0.000 0.855 167 R HN 0.279 nan 8.270 nan 0.000 0.432 168 R N 0.945 121.367 120.500 -0.130 0.000 2.576 168 R HA 0.317 4.657 4.340 -0.002 0.000 0.283 168 R C -2.626 173.623 176.300 -0.085 0.000 1.493 168 R CA -2.168 53.885 56.100 -0.078 0.000 1.170 168 R CB 1.700 31.959 30.300 -0.069 0.000 1.189 168 R HN 0.046 nan 8.270 nan 0.000 0.542 169 P HA -0.103 nan 4.420 nan 0.000 0.259 169 P C 0.563 177.818 177.300 -0.075 0.000 1.155 169 P CA 1.782 64.840 63.100 -0.071 0.000 0.759 169 P CB 0.589 32.261 31.700 -0.048 0.000 0.753 170 G N 1.874 110.616 108.800 -0.097 0.000 2.184 170 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.264 170 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.264 170 G C 0.192 175.040 174.900 -0.087 0.000 0.975 170 G CA 0.317 45.367 45.100 -0.084 0.000 0.642 170 G HN 0.616 nan 8.290 nan 0.000 0.536 171 T N 0.019 114.518 114.554 -0.092 0.000 2.807 171 T HA 0.607 4.956 4.350 -0.002 0.000 0.279 171 T C -0.589 174.051 174.700 -0.100 0.000 0.993 171 T CA 0.086 62.133 62.100 -0.087 0.000 0.970 171 T CB 2.657 71.479 68.868 -0.076 0.000 0.950 171 T HN 1.020 nan 8.240 nan 0.000 0.441 172 V N 3.426 123.290 119.914 -0.084 0.000 2.531 172 V HA 0.617 4.736 4.120 -0.002 0.000 0.301 172 V C -1.240 174.815 176.094 -0.064 0.000 1.034 172 V CA -0.563 61.693 62.300 -0.073 0.000 0.865 172 V CB 1.662 33.454 31.823 -0.052 0.000 0.995 172 V HN 0.796 nan 8.190 nan 0.000 0.424 173 E N 3.917 124.079 120.200 -0.064 0.000 2.244 173 E HA 0.575 4.924 4.350 -0.002 0.000 0.266 173 E C -1.632 174.900 176.600 -0.113 0.000 0.914 173 E CA -0.643 55.682 56.400 -0.125 0.000 0.794 173 E CB 2.364 31.962 29.700 -0.170 0.000 1.210 173 E HN 0.710 nan 8.360 nan 0.000 0.414 174 D N 1.018 121.278 120.400 -0.233 0.000 2.646 174 D HA 0.370 5.009 4.640 -0.002 0.000 0.245 174 D C -0.941 175.102 176.300 -0.429 0.000 1.099 174 D CA -0.391 53.495 54.000 -0.189 0.000 0.849 174 D CB 0.964 41.717 40.800 -0.080 0.000 1.448 174 D HN 0.167 nan 8.370 nan 0.000 0.489 175 F N 1.916 121.629 119.950 -0.394 0.000 2.347 175 F HA 0.381 4.907 4.527 -0.001 0.000 0.366 175 F C -0.048 175.750 175.800 -0.004 0.000 1.107 175 F CA -0.747 57.097 58.000 -0.260 0.000 1.058 175 F CB 0.480 39.025 39.000 -0.758 0.000 1.236 175 F HN 0.116 nan 8.300 nan 0.000 0.456 176 F N 3.581 123.685 119.950 0.257 0.000 2.404 176 F HA 0.236 4.762 4.527 -0.001 0.000 0.345 176 F C 1.027 176.928 175.800 0.170 0.000 1.110 176 F CA -0.585 57.524 58.000 0.182 0.000 1.130 176 F CB 1.092 40.069 39.000 -0.038 0.000 1.129 176 F HN 0.304 nan 8.300 nan 0.000 0.500 177 L N 1.571 122.933 121.223 0.232 0.000 2.291 177 L HA 0.008 4.347 4.340 -0.002 0.000 0.214 177 L C 0.833 177.667 176.870 -0.060 0.000 1.120 177 L CA 1.166 55.971 54.840 -0.058 0.000 0.799 177 L CB -0.787 41.276 42.059 0.007 0.000 0.925 177 L HN 0.376 nan 8.230 nan 0.000 0.446 178 S N -1.075 114.649 115.700 0.041 0.000 2.525 178 S HA 0.291 4.760 4.470 -0.002 0.000 0.278 178 S C 0.397 174.975 174.600 -0.038 0.000 1.234 178 S CA -0.505 57.685 58.200 -0.017 0.000 1.058 178 S CB 1.353 64.541 63.200 -0.021 0.000 0.983 178 S HN 0.130 nan 8.310 nan 0.000 0.495 179 S N 2.341 118.008 115.700 -0.054 0.000 2.545 179 S HA 0.636 5.105 4.470 -0.002 0.000 0.275 179 S C 0.536 175.094 174.600 -0.069 0.000 1.299 179 S CA -0.593 57.576 58.200 -0.051 0.000 1.048 179 S CB 0.630 63.806 63.200 -0.040 0.000 0.938 179 S HN 0.886 nan 8.310 nan 0.000 0.496 180 T N 0.433 114.940 114.554 -0.078 0.000 2.681 180 T HA 0.477 4.826 4.350 -0.002 0.000 0.296 180 T C 0.663 175.332 174.700 -0.052 0.000 1.157 180 T CA -0.956 61.093 62.100 -0.084 0.000 1.025 180 T CB 1.026 69.799 68.868 -0.159 0.000 1.441 180 T HN 0.342 nan 8.240 nan 0.000 0.504 181 K N -0.102 120.282 120.400 -0.028 0.000 2.007 181 K HA 0.004 4.323 4.320 -0.002 0.000 0.206 181 K C 2.484 179.076 176.600 -0.013 0.000 1.047 181 K CA 0.779 57.060 56.287 -0.009 0.000 0.937 181 K CB -0.242 32.265 32.500 0.011 0.000 0.718 181 K HN 0.508 nan 8.250 nan 0.000 0.438 182 R N 0.658 121.151 120.500 -0.011 0.000 2.119 182 R HA -0.134 4.205 4.340 -0.002 0.000 0.246 182 R C -0.066 176.206 176.300 -0.046 0.000 1.146 182 R CA 1.217 57.307 56.100 -0.016 0.000 0.962 182 R CB -0.006 30.284 30.300 -0.016 0.000 0.863 182 R HN 0.060 nan 8.270 nan 0.000 0.442 183 L N -0.566 120.614 121.223 -0.071 0.000 2.591 183 L HA 0.402 4.742 4.340 -0.002 0.000 0.257 183 L C -2.676 174.170 176.870 -0.041 0.000 0.935 183 L CA -1.993 52.815 54.840 -0.053 0.000 0.873 183 L CB 2.690 44.711 42.059 -0.063 0.000 1.397 183 L HN -0.057 nan 8.230 nan 0.000 0.414 184 P HA 0.183 nan 4.420 nan 0.000 0.281 184 P C -0.750 176.565 177.300 0.025 0.000 1.249 184 P CA -0.351 62.750 63.100 0.001 0.000 0.810 184 P CB 1.551 33.260 31.700 0.014 0.000 1.008 185 S N 1.748 117.450 115.700 0.004 0.000 2.563 185 S HA -0.094 4.375 4.470 -0.002 0.000 0.294 185 S C 1.254 175.872 174.600 0.030 0.000 1.279 185 S CA -0.226 57.959 58.200 -0.025 0.000 1.069 185 S CB -0.482 62.661 63.200 -0.095 0.000 0.828 185 S HN 0.450 nan 8.310 nan 0.000 0.497 186 Y N 4.092 124.475 120.300 0.138 0.000 2.483 186 Y HA 0.015 4.564 4.550 -0.002 0.000 0.291 186 Y C 1.447 177.441 175.900 0.156 0.000 1.143 186 Y CA 0.841 59.026 58.100 0.142 0.000 1.289 186 Y CB -0.620 37.988 38.460 0.247 0.000 0.983 186 Y HN 0.589 nan 8.280 nan 0.000 0.556 187 L N 0.686 121.908 121.223 -0.001 0.000 2.275 187 L HA -0.150 4.189 4.340 -0.002 0.000 0.215 187 L C 2.545 179.599 176.870 0.308 0.000 1.119 187 L CA 1.458 56.442 54.840 0.240 0.000 0.790 187 L CB -0.600 41.510 42.059 0.084 0.000 0.919 187 L HN 0.527 nan 8.230 nan 0.000 0.443 188 S N -0.472 115.331 115.700 0.171 0.000 2.522 188 S HA 0.015 4.484 4.470 -0.002 0.000 0.227 188 S C 1.912 176.605 174.600 0.154 0.000 0.986 188 S CA 0.482 58.788 58.200 0.178 0.000 0.929 188 S CB -0.020 63.248 63.200 0.112 0.000 0.769 188 S HN 0.301 nan 8.310 nan 0.000 0.529 189 A N 0.311 123.181 122.820 0.084 0.000 2.206 189 A HA 0.368 4.687 4.320 -0.002 0.000 0.211 189 A C 0.348 177.884 177.584 -0.080 0.000 1.158 189 A CA 0.011 52.031 52.037 -0.028 0.000 0.761 189 A CB -0.570 18.370 19.000 -0.099 0.000 0.801 189 A HN 0.482 nan 8.150 nan 0.000 0.473 190 F N 0.859 120.890 119.950 0.134 0.000 2.382 190 F HA 0.346 4.872 4.527 -0.001 0.000 0.331 190 F C 1.437 177.285 175.800 0.079 0.000 1.121 190 F CA -0.296 57.771 58.000 0.112 0.000 1.183 190 F CB 0.928 40.057 39.000 0.215 0.000 1.207 190 F HN 0.139 nan 8.300 nan 0.000 0.555 191 S N 1.793 117.620 115.700 0.211 0.000 2.589 191 S HA 0.094 4.563 4.470 -0.002 0.000 0.265 191 S C 1.228 175.929 174.600 0.167 0.000 1.342 191 S CA -0.551 57.698 58.200 0.082 0.000 1.005 191 S CB 0.796 63.953 63.200 -0.070 0.000 0.909 191 S HN 0.819 nan 8.310 nan 0.000 0.555 192 K N 1.482 121.897 120.400 0.024 0.000 2.097 192 K HA -0.192 4.127 4.320 -0.002 0.000 0.206 192 K C 1.409 178.094 176.600 0.142 0.000 1.049 192 K CA 1.918 58.188 56.287 -0.027 0.000 0.933 192 K CB -0.487 31.809 32.500 -0.340 0.000 0.717 192 K HN 0.738 nan 8.250 nan 0.000 0.442 193 N N 0.022 118.812 118.700 0.151 0.000 2.142 193 N HA -0.099 4.640 4.740 -0.002 0.000 0.186 193 N C 1.463 177.145 175.510 0.288 0.000 1.023 193 N CA 1.270 54.441 53.050 0.202 0.000 0.852 193 N CB -0.282 38.330 38.487 0.209 0.000 0.998 193 N HN 0.059 nan 8.380 nan 0.000 0.424 194 F N 0.994 120.973 119.950 0.048 0.000 2.134 194 F HA 0.008 4.534 4.527 -0.001 0.000 0.299 194 F C 1.907 177.685 175.800 -0.037 0.000 1.097 194 F CA 0.730 58.724 58.000 -0.009 0.000 1.264 194 F CB -0.630 38.375 39.000 0.009 0.000 1.001 194 F HN 0.010 nan 8.300 nan 0.000 0.479 195 L N -0.706 120.682 121.223 0.275 0.000 2.044 195 L HA -0.176 4.163 4.340 -0.002 0.000 0.205 195 L C 2.339 179.355 176.870 0.242 0.000 1.075 195 L CA 1.300 56.303 54.840 0.272 0.000 0.747 195 L CB -0.673 41.648 42.059 0.437 0.000 0.903 195 L HN 0.094 nan 8.230 nan 0.000 0.435 196 E N 0.165 120.506 120.200 0.234 0.000 2.058 196 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 196 E C 2.274 178.925 176.600 0.085 0.000 0.997 196 E CA 1.294 57.800 56.400 0.176 0.000 0.801 196 E CB -0.142 29.656 29.700 0.163 0.000 0.746 196 E HN 0.499 nan 8.360 nan 0.000 0.450 197 A N 0.745 123.579 122.820 0.024 0.000 1.873 197 A HA -0.167 4.152 4.320 -0.002 0.000 0.215 197 A C 2.353 179.869 177.584 -0.114 0.000 1.186 197 A CA 1.611 53.615 52.037 -0.055 0.000 0.616 197 A CB -0.508 18.424 19.000 -0.114 0.000 0.823 197 A HN 0.121 nan 8.150 nan 0.000 0.442 198 S N -1.062 114.520 115.700 -0.198 0.000 2.351 198 S HA -0.181 4.288 4.470 -0.002 0.000 0.220 198 S C 1.753 176.144 174.600 -0.349 0.000 1.035 198 S CA 1.906 59.884 58.200 -0.370 0.000 1.031 198 S CB -0.579 62.256 63.200 -0.609 0.000 0.928 198 S HN 0.670 nan 8.310 nan 0.000 0.433 199 Y N 0.985 121.260 120.300 -0.041 0.000 2.523 199 Y HA 0.189 4.739 4.550 -0.002 0.000 0.279 199 Y C 0.646 176.532 175.900 -0.023 0.000 1.139 199 Y CA -0.104 57.977 58.100 -0.031 0.000 1.296 199 Y CB -0.335 38.111 38.460 -0.024 0.000 1.045 199 Y HN 0.168 nan 8.280 nan 0.000 0.538 200 D N 0.654 121.109 120.400 0.092 0.000 2.828 200 D HA -0.177 4.462 4.640 -0.002 0.000 0.241 200 D C -1.090 175.251 176.300 0.069 0.000 1.142 200 D CA 0.788 54.821 54.000 0.055 0.000 0.755 200 D CB -0.968 39.846 40.800 0.025 0.000 1.014 200 D HN 0.180 nan 8.370 nan 0.000 0.420 201 S N 0.599 116.349 115.700 0.084 0.000 2.565 201 S HA 0.535 5.004 4.470 -0.002 0.000 0.274 201 S C -2.738 171.906 174.600 0.072 0.000 1.144 201 S CA -1.109 57.127 58.200 0.061 0.000 0.849 201 S CB 2.428 65.653 63.200 0.042 0.000 1.103 201 S HN 0.163 nan 8.310 nan 0.000 0.455 202 P HA 0.034 nan 4.420 nan 0.000 0.266 202 P C 0.078 177.433 177.300 0.091 0.000 1.195 202 P CA -0.066 63.082 63.100 0.081 0.000 0.768 202 P CB 0.431 32.164 31.700 0.055 0.000 0.838 203 Y N 4.181 124.505 120.300 0.039 0.000 2.053 203 Y HA -0.322 4.227 4.550 -0.002 0.000 0.277 203 Y C 2.031 177.946 175.900 0.024 0.000 1.159 203 Y CA 2.888 61.014 58.100 0.043 0.000 1.125 203 Y CB -0.896 37.594 38.460 0.051 0.000 0.969 203 Y HN 0.432 nan 8.280 nan 0.000 0.492 204 D N -0.419 120.036 120.400 0.092 0.000 2.315 204 D HA -0.254 4.385 4.640 -0.002 0.000 0.211 204 D C 1.714 177.947 176.300 -0.112 0.000 0.977 204 D CA 1.626 55.620 54.000 -0.010 0.000 0.894 204 D CB -0.622 40.226 40.800 0.079 0.000 0.910 204 D HN 0.708 nan 8.370 nan 0.000 0.490 205 E N -0.104 120.030 120.200 -0.110 0.000 2.140 205 E HA -0.023 4.326 4.350 -0.002 0.000 0.191 205 E C 2.040 178.535 176.600 -0.176 0.000 0.973 205 E CA 0.195 56.531 56.400 -0.107 0.000 0.829 205 E CB -0.035 29.628 29.700 -0.060 0.000 0.781 205 E HN 0.358 nan 8.360 nan 0.000 0.466 206 I N 1.351 121.769 120.570 -0.252 0.000 2.202 206 I HA -0.232 3.937 4.170 -0.002 0.000 0.242 206 I C 2.646 178.548 176.117 -0.358 0.000 1.091 206 I CA 1.416 62.527 61.300 -0.315 0.000 1.368 206 I CB -0.334 37.469 38.000 -0.329 0.000 1.058 206 I HN 0.276 nan 8.210 nan 0.000 0.410 207 E N 1.412 121.302 120.200 -0.516 0.000 2.049 207 E HA -0.340 4.010 4.350 -0.002 0.000 0.198 207 E C 2.114 178.592 176.600 -0.203 0.000 1.007 207 E CA 2.117 58.279 56.400 -0.396 0.000 0.809 207 E CB -0.155 29.297 29.700 -0.414 0.000 0.749 207 E HN 0.643 nan 8.360 nan 0.000 0.450 208 Q N -0.894 118.808 119.800 -0.164 0.000 2.435 208 Q HA -0.010 4.329 4.340 -0.002 0.000 0.207 208 Q C 1.555 177.491 176.000 -0.107 0.000 0.956 208 Q CA 1.375 57.115 55.803 -0.106 0.000 0.917 208 Q CB 0.268 28.961 28.738 -0.075 0.000 0.997 208 Q HN 0.118 nan 8.270 nan 0.000 0.497 209 T N 0.954 115.426 114.554 -0.137 0.000 3.009 209 T HA 0.076 4.425 4.350 -0.002 0.000 0.258 209 T C 1.056 175.674 174.700 -0.138 0.000 1.063 209 T CA 1.046 63.068 62.100 -0.129 0.000 1.139 209 T CB 0.200 68.982 68.868 -0.144 0.000 0.890 209 T HN 0.453 nan 8.240 nan 0.000 0.471 210 L N -2.776 118.349 121.223 -0.163 0.000 3.699 210 L HA 0.541 4.880 4.340 -0.002 0.000 0.344 210 L C 1.151 177.942 176.870 -0.132 0.000 1.196 210 L CA 0.434 55.183 54.840 -0.153 0.000 1.202 210 L CB -0.371 41.571 42.059 -0.195 0.000 1.592 210 L HN 0.019 nan 8.230 nan 0.000 0.631 211 L N -0.433 120.711 121.223 -0.131 0.000 2.470 211 L HA 0.295 4.634 4.340 -0.002 0.000 0.219 211 L C 1.041 177.876 176.870 -0.059 0.000 1.071 211 L CA 0.159 54.947 54.840 -0.087 0.000 0.850 211 L CB 0.294 42.304 42.059 -0.082 0.000 1.040 211 L HN 0.335 nan 8.230 nan 0.000 0.475 212 Q N 1.982 121.741 119.800 -0.068 0.000 2.300 212 Q HA -0.070 4.269 4.340 -0.002 0.000 0.280 212 Q C 0.125 176.101 176.000 -0.040 0.000 1.033 212 Q CA 0.203 55.979 55.803 -0.045 0.000 0.903 212 Q CB 0.554 29.263 28.738 -0.049 0.000 1.195 212 Q HN 0.087 nan 8.270 nan 0.000 0.386 213 E N 2.787 122.971 120.200 -0.028 0.000 2.603 213 E HA -0.175 4.174 4.350 -0.002 0.000 0.242 213 E C -0.062 176.519 176.600 -0.032 0.000 1.083 213 E CA -0.004 56.378 56.400 -0.029 0.000 0.950 213 E CB 0.479 30.167 29.700 -0.019 0.000 0.952 213 E HN 0.564 nan 8.360 nan 0.000 0.498 214 E N 3.406 123.581 120.200 -0.040 0.000 2.205 214 E HA 0.002 4.351 4.350 -0.002 0.000 0.219 214 E C -0.154 176.424 176.600 -0.037 0.000 0.948 214 E CA 0.088 56.465 56.400 -0.040 0.000 0.993 214 E CB 0.095 29.766 29.700 -0.048 0.000 1.441 214 E HN 0.412 nan 8.360 nan 0.000 0.511 215 Q N 0.962 120.734 119.800 -0.047 0.000 2.469 215 Q HA -0.062 4.277 4.340 -0.002 0.000 0.279 215 Q C 0.722 176.703 176.000 -0.032 0.000 1.097 215 Q CA 0.532 56.308 55.803 -0.045 0.000 0.951 215 Q CB 0.639 29.337 28.738 -0.067 0.000 1.297 215 Q HN 0.381 nan 8.270 nan 0.000 0.465 216 E N 0.342 120.537 120.200 -0.008 0.000 2.033 216 E HA 0.038 4.387 4.350 -0.002 0.000 0.189 216 E C 0.474 177.107 176.600 0.055 0.000 0.979 216 E CA 1.236 57.651 56.400 0.025 0.000 0.802 216 E CB -0.004 29.724 29.700 0.047 0.000 0.763 216 E HN 0.660 nan 8.360 nan 0.000 0.449 217 G N -1.198 107.646 108.800 0.073 0.000 3.015 217 G HA2 0.376 4.335 3.960 -0.002 0.000 0.281 217 G HA3 0.376 4.335 3.960 -0.002 0.000 0.281 217 G C 0.491 175.243 174.900 -0.247 0.000 1.386 217 G CA -0.101 45.049 45.100 0.082 0.000 0.959 217 G HN 0.246 nan 8.290 nan 0.000 0.522 218 V N -2.096 117.357 119.914 -0.769 0.000 3.041 218 V HA 0.345 4.464 4.120 -0.002 0.000 0.260 218 V C 0.905 176.834 176.094 -0.275 0.000 1.105 218 V CA 0.675 62.562 62.300 -0.688 0.000 1.125 218 V CB -0.825 30.235 31.823 -1.272 0.000 0.730 218 V HN 0.383 nan 8.190 nan 0.000 0.479 219 I N 2.911 123.437 120.570 -0.074 0.000 2.330 219 I HA 0.489 4.658 4.170 -0.002 0.000 0.286 219 I C -0.097 176.038 176.117 0.031 0.000 1.025 219 I CA -0.582 60.797 61.300 0.132 0.000 1.197 219 I CB 1.449 39.669 38.000 0.367 0.000 1.358 219 I HN 0.196 nan 8.210 nan 0.000 0.467 220 V N 4.064 123.949 119.914 -0.049 0.000 3.284 220 V HA 0.683 4.802 4.120 -0.002 0.000 0.309 220 V C -0.586 175.383 176.094 -0.207 0.000 1.190 220 V CA -0.827 61.360 62.300 -0.187 0.000 1.038 220 V CB 1.947 33.703 31.823 -0.113 0.000 1.198 220 V HN 0.659 nan 8.190 nan 0.000 0.465 221 K N 1.357 121.614 120.400 -0.238 0.000 2.244 221 K HA 0.518 4.837 4.320 -0.002 0.000 0.260 221 K C -0.694 175.899 176.600 -0.012 0.000 0.951 221 K CA -0.796 55.440 56.287 -0.085 0.000 0.826 221 K CB 1.677 34.164 32.500 -0.022 0.000 1.108 221 K HN 0.676 nan 8.250 nan 0.000 0.433 222 M N 4.239 123.858 119.600 0.032 0.000 2.238 222 M HA 0.126 4.605 4.480 -0.002 0.000 0.350 222 M C -1.477 174.843 176.300 0.034 0.000 1.321 222 M CA -1.246 54.076 55.300 0.036 0.000 1.097 222 M CB -0.276 32.360 32.600 0.060 0.000 1.713 222 M HN 0.584 nan 8.290 nan 0.000 0.455 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.113 63.100 0.021 0.000 0.800 223 P CB 0.000 31.707 31.700 0.011 0.000 0.726