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 2e6v_1_D DATA FIRST_RESID 52 DATA SEQUENCE EHLKREHSLI KPYQXXXXXX MPLWDFQGST ILTSQYVRLT PDERSKEGSI DATA SEQUENCE WNHQPCFLKD WEMHVHFKVH GTXXXNLHGD GIALWYTRDR LVPGPVFGSK DATA SEQUENCE DNFHGLAIFL DTYPNDETTE RVFPYISVMV NNGSLSYDHS KDGRWTELAG DATA SEQUENCE cTADFRNRDH DTFLAVRYSR GRLTVMTDLE DKNXWKNcID ITGVRLPTGY DATA SEQUENCE YFGASAGTGD LSDNHDIISM KLFQLMVEHT PDEENIDWTK IEPSVNF 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 52 E HA 0.000 nan 4.350 nan 0.000 0.291 52 E C 0.000 176.613 176.600 0.021 0.000 1.382 52 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 52 E CB 0.000 29.780 29.700 0.134 0.000 0.812 53 H N 1.167 120.366 119.070 0.215 0.000 2.594 53 H HA 0.415 5.017 4.556 0.077 0.000 0.304 53 H C -0.097 175.275 175.328 0.074 0.000 1.068 53 H CA -0.517 55.620 56.048 0.147 0.000 1.308 53 H CB 0.807 30.623 29.762 0.091 0.000 1.409 53 H HN 0.046 nan 8.280 nan 0.000 0.460 54 L N 3.015 124.229 121.223 -0.016 0.000 2.483 54 L HA 0.137 4.524 4.340 0.078 0.000 0.276 54 L C -0.316 176.467 176.870 -0.145 0.000 1.213 54 L CA 0.149 54.745 54.840 -0.406 0.000 0.843 54 L CB 0.332 42.116 42.059 -0.457 0.000 1.107 54 L HN 0.498 nan 8.230 nan 0.000 0.487 55 K N 4.824 125.133 120.400 -0.152 0.000 2.527 55 K HA 0.171 4.538 4.320 0.078 0.000 0.240 55 K C 0.488 177.068 176.600 -0.034 0.000 0.989 55 K CA -0.553 55.718 56.287 -0.027 0.000 0.985 55 K CB 1.392 33.949 32.500 0.096 0.000 1.221 55 K HN 0.557 nan 8.250 nan 0.000 0.458 56 R N 2.598 123.079 120.500 -0.031 0.000 2.159 56 R HA -0.165 4.222 4.340 0.078 0.000 0.237 56 R C 1.693 178.015 176.300 0.036 0.000 1.131 56 R CA 1.927 58.032 56.100 0.009 0.000 0.982 56 R CB 0.174 30.482 30.300 0.012 0.000 0.868 56 R HN 0.557 nan 8.270 nan 0.000 0.453 57 E N -0.884 119.273 120.200 -0.071 0.000 2.358 57 E HA -0.175 4.222 4.350 0.078 0.000 0.195 57 E C 0.233 176.691 176.600 -0.237 0.000 1.010 57 E CA 1.081 57.383 56.400 -0.163 0.000 0.856 57 E CB -0.146 29.386 29.700 -0.281 0.000 0.795 57 E HN 0.557 nan 8.360 nan 0.000 0.504 58 H N 0.146 119.279 119.070 0.105 0.000 2.528 58 H HA 0.438 5.042 4.556 0.081 0.000 0.282 58 H C -0.206 175.278 175.328 0.260 0.000 1.097 58 H CA -0.269 55.843 56.048 0.106 0.000 1.121 58 H CB 0.717 30.501 29.762 0.038 0.000 1.590 58 H HN -0.035 nan 8.280 nan 0.000 0.553 59 S N 1.133 117.079 115.700 0.409 0.000 2.607 59 S HA 0.470 4.987 4.470 0.078 0.000 0.303 59 S C -0.485 174.377 174.600 0.437 0.000 1.086 59 S CA -0.673 57.739 58.200 0.353 0.000 0.995 59 S CB 2.323 65.593 63.200 0.117 0.000 1.084 59 S HN 0.205 nan 8.310 nan 0.000 0.507 60 L N 3.055 124.311 121.223 0.055 0.000 2.442 60 L HA 0.649 5.036 4.340 0.078 0.000 0.261 60 L C -1.757 175.107 176.870 -0.011 0.000 1.000 60 L CA -0.022 54.622 54.840 -0.326 0.000 0.882 60 L CB 0.145 41.514 42.059 -1.150 0.000 1.207 60 L HN 0.600 nan 8.230 nan 0.000 0.443 61 I N 4.401 125.032 120.570 0.100 0.000 2.545 61 I HA 0.410 4.627 4.170 0.078 0.000 0.292 61 I C -0.341 175.650 176.117 -0.210 0.000 1.040 61 I CA -0.918 60.409 61.300 0.046 0.000 1.068 61 I CB 2.076 40.089 38.000 0.022 0.000 1.251 61 I HN 0.535 nan 8.210 nan 0.000 0.424 62 K N 5.526 125.644 120.400 -0.471 0.000 2.436 62 K HA 0.229 4.596 4.320 0.078 0.000 0.275 62 K C -2.145 174.161 176.600 -0.490 0.000 0.999 62 K CA -0.889 54.788 56.287 -1.016 0.000 0.980 62 K CB 0.164 32.230 32.500 -0.723 0.000 0.919 62 K HN 0.266 nan 8.250 nan 0.000 0.484 63 P HA 0.087 nan 4.420 nan 0.000 0.254 63 P C -1.079 175.912 177.300 -0.514 0.000 1.494 63 P CA -0.361 62.378 63.100 -0.601 0.000 0.961 63 P CB -0.341 31.207 31.700 -0.253 0.000 1.493 64 Y N -3.475 116.801 120.300 -0.041 0.000 4.841 64 Y HA -0.257 4.340 4.550 0.078 0.000 0.242 64 Y C 0.630 176.547 175.900 0.029 0.000 1.002 64 Y CA 0.157 58.235 58.100 -0.036 0.000 2.011 64 Y CB -2.133 36.273 38.460 -0.090 0.000 1.554 64 Y HN 0.162 nan 8.280 nan 0.000 0.618 73 P HA 0.430 nan 4.420 nan 0.000 0.275 73 P C 0.566 177.867 177.300 0.001 0.000 1.227 73 P CA -0.564 62.526 63.100 -0.017 0.000 0.781 73 P CB 0.773 32.479 31.700 0.010 0.000 0.906 74 L N -0.619 120.690 121.223 0.143 0.000 2.141 74 L HA 0.002 4.389 4.340 0.078 0.000 0.209 74 L C 0.156 177.054 176.870 0.048 0.000 1.094 74 L CA 1.112 56.035 54.840 0.139 0.000 0.763 74 L CB -0.248 41.986 42.059 0.291 0.000 0.908 74 L HN 0.435 nan 8.230 nan 0.000 0.437 75 W N -0.682 120.724 121.300 0.177 0.000 2.883 75 W HA 0.386 5.092 4.660 0.077 0.000 0.335 75 W C -0.742 175.906 176.519 0.214 0.000 1.083 75 W CA -0.739 56.740 57.345 0.223 0.000 1.233 75 W CB 1.253 30.840 29.460 0.213 0.000 1.412 75 W HN -0.227 nan 8.180 nan 0.000 0.490 76 D N 2.434 123.087 120.400 0.423 0.000 2.342 76 D HA 0.548 5.235 4.640 0.078 0.000 0.243 76 D C -0.839 175.666 176.300 0.343 0.000 1.019 76 D CA -0.379 53.756 54.000 0.226 0.000 0.864 76 D CB 2.320 43.185 40.800 0.108 0.000 1.315 76 D HN 0.203 nan 8.370 nan 0.000 0.468 77 F N -0.691 119.375 119.950 0.194 0.000 2.640 77 F HA 0.695 5.268 4.527 0.077 0.000 0.324 77 F C -0.788 175.093 175.800 0.134 0.000 1.077 77 F CA -0.915 57.190 58.000 0.175 0.000 0.965 77 F CB 1.906 40.974 39.000 0.114 0.000 1.351 77 F HN 0.199 nan 8.300 nan 0.000 0.487 78 Q N 0.633 120.658 119.800 0.374 0.000 2.527 78 Q HA 0.507 4.894 4.340 0.078 0.000 0.280 78 Q C -0.093 176.036 176.000 0.216 0.000 0.977 78 Q CA -0.033 55.893 55.803 0.205 0.000 0.837 78 Q CB 2.135 30.970 28.738 0.161 0.000 1.454 78 Q HN 1.759 nan 8.270 nan 0.000 0.387 79 G N 1.237 110.127 108.800 0.149 0.000 2.531 79 G HA2 -0.339 3.668 3.960 0.078 0.000 0.274 79 G HA3 -0.339 3.668 3.960 0.078 0.000 0.274 79 G C 0.407 175.388 174.900 0.135 0.000 1.159 79 G CA 0.403 45.578 45.100 0.125 0.000 0.969 79 G HN 1.257 nan 8.290 nan 0.000 0.554 80 S N -0.035 115.736 115.700 0.119 0.000 2.593 80 S HA 0.359 4.876 4.470 0.078 0.000 0.217 80 S C 0.959 175.619 174.600 0.100 0.000 0.966 80 S CA 1.232 59.494 58.200 0.102 0.000 0.914 80 S CB -0.005 63.245 63.200 0.083 0.000 0.776 80 S HN 1.031 nan 8.310 nan 0.000 0.523 81 T N 5.059 119.690 114.554 0.129 0.000 2.934 81 T HA 0.320 4.717 4.350 0.078 0.000 0.306 81 T C 0.234 174.903 174.700 -0.051 0.000 1.042 81 T CA 0.175 62.307 62.100 0.053 0.000 1.145 81 T CB -0.039 68.893 68.868 0.108 0.000 0.982 81 T HN 0.466 nan 8.240 nan 0.000 0.544 82 I N 0.606 121.069 120.570 -0.179 0.000 2.686 82 I HA 0.518 4.735 4.170 0.078 0.000 0.295 82 I C -1.010 174.886 176.117 -0.368 0.000 1.114 82 I CA -1.396 59.751 61.300 -0.255 0.000 1.038 82 I CB 1.893 39.846 38.000 -0.078 0.000 1.238 82 I HN 0.423 nan 8.210 nan 0.000 0.420 83 L N 4.343 125.302 121.223 -0.441 0.000 2.282 83 L HA 0.589 4.976 4.340 0.078 0.000 0.288 83 L C 0.644 177.376 176.870 -0.230 0.000 1.033 83 L CA -0.331 54.285 54.840 -0.372 0.000 0.807 83 L CB 1.632 43.489 42.059 -0.338 0.000 1.209 83 L HN 0.838 nan 8.230 nan 0.000 0.423 84 T N -2.138 112.241 114.554 -0.292 0.000 2.841 84 T HA 0.252 4.648 4.350 0.078 0.000 0.276 84 T C 1.008 175.606 174.700 -0.170 0.000 1.003 84 T CA 0.005 61.917 62.100 -0.313 0.000 0.995 84 T CB 1.622 70.097 68.868 -0.654 0.000 1.260 84 T HN 0.565 nan 8.240 nan 0.000 0.581 85 S N -0.729 114.866 115.700 -0.174 0.000 2.496 85 S HA 0.004 4.521 4.470 0.078 0.000 0.224 85 S C 1.465 175.995 174.600 -0.116 0.000 0.996 85 S CA 0.101 58.233 58.200 -0.113 0.000 0.927 85 S CB -0.326 62.815 63.200 -0.098 0.000 0.774 85 S HN 0.576 nan 8.310 nan 0.000 0.524 86 Q N 0.008 119.729 119.800 -0.132 0.000 2.350 86 Q HA 0.342 4.729 4.340 0.078 0.000 0.225 86 Q C -0.619 175.490 176.000 0.182 0.000 0.878 86 Q CA 0.300 56.104 55.803 0.002 0.000 0.935 86 Q CB 0.793 29.579 28.738 0.081 0.000 1.099 86 Q HN 0.893 nan 8.270 nan 0.000 0.527 87 Y N -4.627 115.788 120.300 0.191 0.000 2.702 87 Y HA 0.570 5.166 4.550 0.078 0.000 0.336 87 Y C -1.074 174.730 175.900 -0.159 0.000 1.203 87 Y CA -1.585 56.544 58.100 0.049 0.000 1.072 87 Y CB 0.530 38.966 38.460 -0.041 0.000 1.327 87 Y HN -0.351 nan 8.280 nan 0.000 0.456 88 V N 2.629 122.454 119.914 -0.148 0.000 2.398 88 V HA 0.541 4.708 4.120 0.078 0.000 0.286 88 V C -0.237 175.871 176.094 0.023 0.000 1.026 88 V CA -0.662 61.481 62.300 -0.262 0.000 0.868 88 V CB 1.282 32.798 31.823 -0.510 0.000 0.982 88 V HN 0.753 nan 8.190 nan 0.000 0.443 89 R N 3.746 124.296 120.500 0.082 0.000 2.229 89 R HA 0.493 4.880 4.340 0.078 0.000 0.328 89 R C 0.502 176.814 176.300 0.020 0.000 1.009 89 R CA -0.435 55.722 56.100 0.095 0.000 0.864 89 R CB 0.877 31.279 30.300 0.170 0.000 1.085 89 R HN 0.747 nan 8.270 nan 0.000 0.453 90 L N 2.222 123.470 121.223 0.041 0.000 2.162 90 L HA 0.100 4.487 4.340 0.078 0.000 0.205 90 L C 0.840 177.765 176.870 0.091 0.000 1.086 90 L CA 0.740 55.613 54.840 0.056 0.000 0.778 90 L CB -0.130 41.964 42.059 0.058 0.000 0.928 90 L HN 0.701 nan 8.230 nan 0.000 0.446 91 T N -3.202 111.425 114.554 0.121 0.000 2.933 91 T HA 0.524 4.920 4.350 0.078 0.000 0.305 91 T C -2.913 171.829 174.700 0.069 0.000 1.092 91 T CA -1.904 60.270 62.100 0.123 0.000 1.008 91 T CB 2.705 71.693 68.868 0.200 0.000 1.102 91 T HN -0.261 nan 8.240 nan 0.000 0.469 92 P HA 0.305 nan 4.420 nan 0.000 0.279 92 P C -0.480 176.806 177.300 -0.024 0.000 1.276 92 P CA -0.325 62.774 63.100 -0.002 0.000 0.801 92 P CB 0.638 32.349 31.700 0.018 0.000 1.127 93 D N 0.616 120.978 120.400 -0.063 0.000 2.745 93 D HA 0.060 4.747 4.640 0.078 0.000 0.229 93 D C -0.387 175.902 176.300 -0.019 0.000 1.088 93 D CA 0.555 54.517 54.000 -0.064 0.000 1.054 93 D CB -0.620 40.128 40.800 -0.086 0.000 1.132 93 D HN 0.259 nan 8.370 nan 0.000 0.464 94 E N 0.043 120.246 120.200 0.004 0.000 2.429 94 E HA 0.390 4.787 4.350 0.078 0.000 0.276 94 E C -0.152 176.461 176.600 0.023 0.000 0.953 94 E CA -0.975 55.432 56.400 0.012 0.000 0.787 94 E CB 1.859 31.569 29.700 0.016 0.000 1.307 94 E HN 0.058 nan 8.360 nan 0.000 0.458 95 R N 0.386 120.896 120.500 0.016 0.000 2.694 95 R HA 0.180 4.567 4.340 0.078 0.000 0.268 95 R C -0.236 176.077 176.300 0.022 0.000 1.061 95 R CA 0.142 56.251 56.100 0.014 0.000 1.133 95 R CB 0.339 30.641 30.300 0.003 0.000 1.020 95 R HN 0.579 nan 8.270 nan 0.000 0.475 96 S N 0.911 116.623 115.700 0.020 0.000 3.631 96 S HA -0.122 4.395 4.470 0.078 0.000 0.366 96 S C -0.488 174.132 174.600 0.034 0.000 0.993 96 S CA 1.013 59.225 58.200 0.020 0.000 1.167 96 S CB -0.849 62.358 63.200 0.011 0.000 0.909 96 S HN 0.424 nan 8.310 nan 0.000 0.478 97 K N 1.594 122.025 120.400 0.052 0.000 2.208 97 K HA 0.677 5.044 4.320 0.078 0.000 0.247 97 K C 0.123 176.769 176.600 0.077 0.000 0.953 97 K CA -0.672 55.654 56.287 0.065 0.000 0.837 97 K CB 1.661 34.205 32.500 0.074 0.000 1.131 97 K HN 0.614 nan 8.250 nan 0.000 0.431 98 E N -0.567 119.681 120.200 0.081 0.000 2.321 98 E HA 0.663 5.060 4.350 0.078 0.000 0.281 98 E C -0.644 176.020 176.600 0.107 0.000 0.910 98 E CA -1.177 55.279 56.400 0.094 0.000 0.770 98 E CB 1.754 31.503 29.700 0.083 0.000 1.225 98 E HN 0.567 nan 8.360 nan 0.000 0.417 99 G N 0.600 109.473 108.800 0.121 0.000 2.659 99 G HA2 0.657 4.664 3.960 0.078 0.000 0.296 99 G HA3 0.657 4.664 3.960 0.078 0.000 0.296 99 G C -0.968 174.021 174.900 0.149 0.000 1.369 99 G CA -0.510 44.672 45.100 0.136 0.000 0.937 99 G HN 0.789 nan 8.290 nan 0.000 0.485 100 S N -0.580 115.232 115.700 0.188 0.000 2.651 100 S HA 0.845 5.362 4.470 0.078 0.000 0.279 100 S C -1.170 173.550 174.600 0.199 0.000 1.148 100 S CA -0.804 57.496 58.200 0.166 0.000 0.837 100 S CB 2.032 65.402 63.200 0.284 0.000 1.138 100 S HN 1.280 nan 8.310 nan 0.000 0.478 101 I N 0.461 121.062 120.570 0.052 0.000 2.656 101 I HA 0.709 4.926 4.170 0.078 0.000 0.292 101 I C -2.373 173.806 176.117 0.104 0.000 1.144 101 I CA -0.596 60.834 61.300 0.216 0.000 1.038 101 I CB 1.597 39.685 38.000 0.146 0.000 1.244 101 I HN 0.899 nan 8.210 nan 0.000 0.420 102 W N 6.676 128.243 121.300 0.445 0.000 2.830 102 W HA 0.384 5.088 4.660 0.074 0.000 0.335 102 W C -0.290 176.256 176.519 0.044 0.000 1.043 102 W CA -0.490 57.001 57.345 0.243 0.000 1.239 102 W CB 1.493 30.962 29.460 0.016 0.000 1.378 102 W HN 0.408 nan 8.180 nan 0.000 0.456 103 N N 2.177 120.712 118.700 -0.275 0.000 2.411 103 N HA -0.136 4.650 4.740 0.078 0.000 0.261 103 N C 0.987 176.379 175.510 -0.197 0.000 1.248 103 N CA 0.417 52.888 53.050 -0.966 0.000 0.885 103 N CB 0.667 38.535 38.487 -1.032 0.000 1.062 103 N HN 0.731 nan 8.380 nan 0.000 0.471 104 H N 2.380 121.304 119.070 -0.242 0.000 2.470 104 H HA 0.037 4.641 4.556 0.079 0.000 0.289 104 H C 0.179 175.560 175.328 0.088 0.000 1.033 104 H CA 0.966 56.969 56.048 -0.074 0.000 1.331 104 H CB 0.390 30.121 29.762 -0.051 0.000 1.414 104 H HN 0.572 nan 8.280 nan 0.000 0.545 105 Q N 1.892 121.772 119.800 0.133 0.000 2.278 105 Q HA 0.252 4.639 4.340 0.078 0.000 0.257 105 Q C -2.491 173.617 176.000 0.181 0.000 0.928 105 Q CA -2.782 53.125 55.803 0.173 0.000 0.932 105 Q CB 1.387 30.206 28.738 0.135 0.000 1.221 105 Q HN 0.230 nan 8.270 nan 0.000 0.434 106 P HA -0.047 nan 4.420 nan 0.000 0.269 106 P C -0.728 176.333 177.300 -0.400 0.000 1.209 106 P CA -0.244 62.505 63.100 -0.586 0.000 0.776 106 P CB 0.663 31.844 31.700 -0.864 0.000 0.876 107 C N 3.562 122.502 119.300 -0.601 0.000 2.350 107 C HA 0.501 5.008 4.460 0.078 0.000 0.348 107 C C 0.578 175.252 174.990 -0.527 0.000 1.260 107 C CA -0.370 58.329 59.018 -0.532 0.000 1.966 107 C CB -1.434 25.965 27.740 -0.568 0.000 2.380 107 C HN 0.539 nan 8.230 nan 0.000 0.535 108 F N 4.209 124.194 119.950 0.059 0.000 2.698 108 F HA 0.371 4.945 4.527 0.078 0.000 0.304 108 F C 0.529 176.374 175.800 0.075 0.000 1.108 108 F CA -0.346 57.693 58.000 0.065 0.000 1.263 108 F CB 0.064 39.090 39.000 0.043 0.000 1.013 108 F HN 0.359 nan 8.300 nan 0.000 0.532 109 L N 0.900 122.265 121.223 0.237 0.000 2.380 109 L HA 0.200 4.587 4.340 0.078 0.000 0.273 109 L C 1.244 178.285 176.870 0.285 0.000 1.138 109 L CA -0.020 54.966 54.840 0.244 0.000 0.832 109 L CB 1.204 43.451 42.059 0.314 0.000 1.124 109 L HN 0.108 nan 8.230 nan 0.000 0.454 110 K N 0.779 121.230 120.400 0.085 0.000 2.211 110 K HA 0.062 4.429 4.320 0.078 0.000 0.201 110 K C -0.406 176.204 176.600 0.017 0.000 1.052 110 K CA 0.732 57.001 56.287 -0.031 0.000 0.973 110 K CB 0.337 32.521 32.500 -0.527 0.000 0.766 110 K HN 0.599 nan 8.250 nan 0.000 0.466 111 D N 0.581 121.010 120.400 0.049 0.000 2.505 111 D HA 0.156 4.843 4.640 0.078 0.000 0.250 111 D C -0.698 175.658 176.300 0.092 0.000 1.164 111 D CA -0.448 53.505 54.000 -0.077 0.000 0.870 111 D CB 1.105 41.871 40.800 -0.056 0.000 1.160 111 D HN 0.174 nan 8.370 nan 0.000 0.549 112 W N 0.752 122.097 121.300 0.075 0.000 3.047 112 W HA 0.640 5.348 4.660 0.081 0.000 0.341 112 W C -1.335 175.238 176.519 0.090 0.000 1.225 112 W CA -0.990 56.419 57.345 0.106 0.000 1.150 112 W CB 1.780 31.330 29.460 0.151 0.000 1.470 112 W HN 0.180 nan 8.180 nan 0.000 0.578 113 E N 1.843 122.372 120.200 0.549 0.000 2.281 113 E HA 0.401 4.798 4.350 0.078 0.000 0.266 113 E C -1.682 175.147 176.600 0.382 0.000 0.893 113 E CA -0.778 55.856 56.400 0.390 0.000 0.798 113 E CB 2.083 31.854 29.700 0.119 0.000 1.245 113 E HN 0.416 nan 8.360 nan 0.000 0.410 114 M N 4.469 124.314 119.600 0.408 0.000 2.149 114 M HA 0.310 4.837 4.480 0.078 0.000 0.342 114 M C -1.703 174.809 176.300 0.352 0.000 1.068 114 M CA -0.176 55.245 55.300 0.202 0.000 0.991 114 M CB 0.853 33.422 32.600 -0.052 0.000 1.596 114 M HN 0.496 nan 8.290 nan 0.000 0.439 115 H N 3.990 123.214 119.070 0.257 0.000 2.556 115 H HA 0.566 5.169 4.556 0.077 0.000 0.310 115 H C -1.056 174.460 175.328 0.313 0.000 1.057 115 H CA -1.057 55.179 56.048 0.314 0.000 1.264 115 H CB 1.024 31.043 29.762 0.429 0.000 1.404 115 H HN 0.458 nan 8.280 nan 0.000 0.462 116 V N 4.269 124.444 119.914 0.435 0.000 2.384 116 V HA 0.048 4.215 4.120 0.078 0.000 0.287 116 V C -0.029 176.366 176.094 0.502 0.000 1.020 116 V CA -0.656 61.872 62.300 0.379 0.000 0.850 116 V CB 1.214 33.187 31.823 0.251 0.000 0.987 116 V HN 0.815 nan 8.190 nan 0.000 0.436 117 H N 6.155 125.376 119.070 0.252 0.000 2.640 117 H HA 0.582 5.185 4.556 0.077 0.000 0.297 117 H C -1.013 174.309 175.328 -0.010 0.000 1.073 117 H CA -0.664 55.373 56.048 -0.019 0.000 1.305 117 H CB 0.695 30.439 29.762 -0.030 0.000 1.404 117 H HN 0.648 nan 8.280 nan 0.000 0.459 118 F N 2.688 122.599 119.950 -0.065 0.000 2.640 118 F HA 0.613 5.188 4.527 0.080 0.000 0.324 118 F C -1.637 174.083 175.800 -0.133 0.000 1.077 118 F CA -1.336 56.580 58.000 -0.141 0.000 0.965 118 F CB 1.707 40.636 39.000 -0.118 0.000 1.351 118 F HN 0.250 nan 8.300 nan 0.000 0.487 119 K N 1.749 122.195 120.400 0.078 0.000 2.553 119 K HA 0.615 4.982 4.320 0.078 0.000 0.250 119 K C -2.320 174.435 176.600 0.259 0.000 0.953 119 K CA -0.692 55.629 56.287 0.056 0.000 0.800 119 K CB 2.566 35.026 32.500 -0.065 0.000 1.243 119 K HN 0.699 nan 8.250 nan 0.000 0.435 120 V N 4.656 124.766 119.914 0.326 0.000 2.378 120 V HA 0.472 4.639 4.120 0.078 0.000 0.288 120 V C -0.940 175.243 176.094 0.148 0.000 1.016 120 V CA -0.741 61.695 62.300 0.226 0.000 0.840 120 V CB 0.823 32.914 31.823 0.446 0.000 0.994 120 V HN 0.956 nan 8.190 nan 0.000 0.431 121 H N 2.018 121.027 119.070 -0.102 0.000 3.079 121 H HA 0.923 5.525 4.556 0.078 0.000 0.356 121 H C -0.333 174.910 175.328 -0.143 0.000 1.221 121 H CA -0.220 55.756 56.048 -0.120 0.000 1.185 121 H CB 2.050 31.743 29.762 -0.116 0.000 1.882 121 H HN 0.915 nan 8.280 nan 0.000 0.543 122 G N 0.266 109.026 108.800 -0.066 0.000 2.428 122 G HA2 0.486 4.493 3.960 0.078 0.000 0.304 122 G HA3 0.486 4.493 3.960 0.078 0.000 0.304 122 G C -0.958 173.933 174.900 -0.015 0.000 1.303 122 G CA -0.419 44.633 45.100 -0.080 0.000 0.825 122 G HN 1.012 nan 8.290 nan 0.000 0.484 128 L N 3.443 124.555 121.223 -0.186 0.000 2.506 128 L HA 0.444 4.831 4.340 0.078 0.000 0.247 128 L C -0.540 176.265 176.870 -0.109 0.000 1.141 128 L CA -0.330 54.414 54.840 -0.160 0.000 0.973 128 L CB 0.267 42.287 42.059 -0.064 0.000 1.319 128 L HN 0.214 nan 8.230 nan 0.000 0.455 129 H N -0.311 118.745 119.070 -0.024 0.000 3.064 129 H HA 0.878 5.480 4.556 0.077 0.000 0.352 129 H C -0.864 174.474 175.328 0.017 0.000 1.260 129 H CA -0.910 55.132 56.048 -0.010 0.000 1.160 129 H CB 2.061 31.838 29.762 0.025 0.000 1.879 129 H HN 0.321 nan 8.280 nan 0.000 0.544 130 G N 0.247 109.196 108.800 0.248 0.000 2.495 130 G HA2 0.172 4.179 3.960 0.078 0.000 0.294 130 G HA3 0.172 4.179 3.960 0.078 0.000 0.294 130 G C -0.943 174.195 174.900 0.397 0.000 1.397 130 G CA -0.445 44.835 45.100 0.301 0.000 0.790 130 G HN 0.529 nan 8.290 nan 0.000 0.486 131 D N -0.762 119.887 120.400 0.416 0.000 2.388 131 D HA 0.392 5.079 4.640 0.078 0.000 0.208 131 D C 1.261 177.919 176.300 0.597 0.000 1.035 131 D CA 1.600 55.874 54.000 0.457 0.000 0.875 131 D CB 1.405 42.438 40.800 0.387 0.000 0.984 131 D HN 1.181 nan 8.370 nan 0.000 0.508 132 G N 0.354 109.388 108.800 0.391 0.000 2.316 132 G HA2 0.009 4.016 3.960 0.078 0.000 0.349 132 G HA3 0.009 4.016 3.960 0.078 0.000 0.349 132 G C -1.381 173.353 174.900 -0.277 0.000 1.274 132 G CA -0.842 44.370 45.100 0.185 0.000 1.018 132 G HN 0.054 nan 8.290 nan 0.000 0.486 133 I N 0.739 121.070 120.570 -0.398 0.000 2.646 133 I HA 0.701 4.917 4.170 0.078 0.000 0.299 133 I C 0.499 176.234 176.117 -0.637 0.000 1.036 133 I CA -0.902 60.133 61.300 -0.441 0.000 1.074 133 I CB 2.149 39.916 38.000 -0.388 0.000 1.258 133 I HN 1.042 nan 8.210 nan 0.000 0.430 134 A N 6.356 128.904 122.820 -0.454 0.000 2.342 134 A HA 0.846 5.213 4.320 0.078 0.000 0.323 134 A C -0.994 176.176 177.584 -0.690 0.000 1.125 134 A CA -0.517 51.144 52.037 -0.626 0.000 0.785 134 A CB 0.974 19.617 19.000 -0.595 0.000 1.221 134 A HN 0.625 nan 8.150 nan 0.000 0.463 135 L N 1.005 121.774 121.223 -0.755 0.000 2.309 135 L HA 0.583 4.970 4.340 0.078 0.000 0.282 135 L C -0.995 175.512 176.870 -0.605 0.000 1.036 135 L CA -0.359 54.174 54.840 -0.512 0.000 0.806 135 L CB 1.300 43.195 42.059 -0.274 0.000 1.220 135 L HN 0.803 nan 8.230 nan 0.000 0.429 136 W N 1.778 123.022 121.300 -0.094 0.000 2.761 136 W HA 0.456 5.160 4.660 0.074 0.000 0.340 136 W C -0.950 175.660 176.519 0.152 0.000 1.072 136 W CA -0.543 56.784 57.345 -0.030 0.000 1.215 136 W CB 1.625 31.041 29.460 -0.073 0.000 1.420 136 W HN 0.236 nan 8.180 nan 0.000 0.519 137 Y N 3.449 123.919 120.300 0.283 0.000 2.535 137 Y HA 0.488 5.081 4.550 0.073 0.000 0.341 137 Y C -0.379 175.680 175.900 0.265 0.000 1.041 137 Y CA -0.705 57.437 58.100 0.069 0.000 1.307 137 Y CB 0.533 38.949 38.460 -0.075 0.000 1.095 137 Y HN 0.384 nan 8.280 nan 0.000 0.534 138 T N 0.990 115.481 114.554 -0.105 0.000 2.865 138 T HA 0.378 4.775 4.350 0.078 0.000 0.294 138 T C 0.698 174.794 174.700 -1.007 0.000 1.119 138 T CA -1.013 60.888 62.100 -0.332 0.000 1.007 138 T CB 2.219 71.105 68.868 0.029 0.000 1.225 138 T HN 0.523 nan 8.240 nan 0.000 0.515 139 R N 0.300 119.969 120.500 -1.385 0.000 2.073 139 R HA -0.037 4.350 4.340 0.078 0.000 0.234 139 R C -0.364 175.671 176.300 -0.442 0.000 1.134 139 R CA 1.342 56.772 56.100 -1.116 0.000 0.952 139 R CB -0.439 29.439 30.300 -0.705 0.000 0.850 139 R HN 0.730 nan 8.270 nan 0.000 0.433 140 D N 0.438 120.590 120.400 -0.413 0.000 2.294 140 D HA 0.198 4.885 4.640 0.078 0.000 0.250 140 D C -0.077 175.733 176.300 -0.816 0.000 1.058 140 D CA -0.210 53.514 54.000 -0.459 0.000 0.950 140 D CB 1.284 41.861 40.800 -0.371 0.000 1.158 140 D HN 0.268 nan 8.370 nan 0.000 0.453 141 R N -0.389 119.488 120.500 -1.038 0.000 2.774 141 R HA 0.526 4.912 4.340 0.078 0.000 0.272 141 R C -0.290 175.190 176.300 -1.366 0.000 1.000 141 R CA -0.939 54.093 56.100 -1.779 0.000 0.906 141 R CB 0.958 30.352 30.300 -1.510 0.000 1.227 141 R HN 0.374 nan 8.270 nan 0.000 0.468 142 L N 0.290 120.469 121.223 -1.740 0.000 3.742 142 L HA -0.173 4.214 4.340 0.078 0.000 0.431 142 L C -0.836 175.792 176.870 -0.404 0.000 1.220 142 L CA 0.162 54.619 54.840 -0.638 0.000 0.863 142 L CB -1.311 40.533 42.059 -0.358 0.000 1.751 142 L HN 0.408 nan 8.230 nan 0.000 0.922 143 V N -0.064 119.596 119.914 -0.423 0.000 2.311 143 V HA 0.361 4.527 4.120 0.078 0.000 0.275 143 V C -1.682 174.347 176.094 -0.108 0.000 1.022 143 V CA -1.452 60.706 62.300 -0.237 0.000 0.830 143 V CB 1.250 32.921 31.823 -0.253 0.000 1.012 143 V HN 0.009 nan 8.190 nan 0.000 0.452 144 P HA 0.527 nan 4.420 nan 0.000 0.272 144 P C 0.314 177.618 177.300 0.006 0.000 1.223 144 P CA 0.339 63.448 63.100 0.015 0.000 0.784 144 P CB 1.079 32.792 31.700 0.021 0.000 0.923 145 G N 1.274 110.094 108.800 0.033 0.000 2.428 145 G HA2 0.339 4.345 3.960 0.078 0.000 0.304 145 G HA3 0.339 4.345 3.960 0.078 0.000 0.304 145 G C -2.789 172.137 174.900 0.043 0.000 1.303 145 G CA -0.669 44.452 45.100 0.034 0.000 0.825 145 G HN 0.205 nan 8.290 nan 0.000 0.484 146 P HA 0.186 nan 4.420 nan 0.000 0.253 146 P C 0.170 177.442 177.300 -0.046 0.000 1.260 146 P CA 0.193 63.277 63.100 -0.026 0.000 0.800 146 P CB 0.463 32.144 31.700 -0.032 0.000 1.162 147 V N 1.804 121.764 119.914 0.076 0.000 2.247 147 V HA 0.216 4.383 4.120 0.078 0.000 0.262 147 V C 0.086 176.334 176.094 0.258 0.000 1.096 147 V CA -0.542 61.814 62.300 0.093 0.000 0.895 147 V CB -1.691 30.347 31.823 0.357 0.000 1.141 147 V HN 0.031 nan 8.190 nan 0.000 0.478 148 F N 3.224 123.235 119.950 0.102 0.000 3.004 148 F HA -0.222 4.350 4.527 0.075 0.000 0.264 148 F C 1.637 177.525 175.800 0.147 0.000 0.979 148 F CA 1.145 59.201 58.000 0.093 0.000 0.896 148 F CB -1.666 37.369 39.000 0.058 0.000 0.813 148 F HN 0.741 nan 8.300 nan 0.000 0.804 149 G N -1.164 107.761 108.800 0.208 0.000 2.234 149 G HA2 -0.247 3.759 3.960 0.078 0.000 0.260 149 G HA3 -0.247 3.759 3.960 0.078 0.000 0.260 149 G C 0.354 175.369 174.900 0.192 0.000 0.987 149 G CA 0.393 45.603 45.100 0.183 0.000 0.625 149 G HN 0.951 nan 8.290 nan 0.000 0.532 150 S N -0.064 115.787 115.700 0.250 0.000 2.664 150 S HA 0.643 5.160 4.470 0.078 0.000 0.304 150 S C 0.491 175.104 174.600 0.021 0.000 1.099 150 S CA 0.142 58.388 58.200 0.076 0.000 1.003 150 S CB 0.847 63.936 63.200 -0.186 0.000 1.092 150 S HN 0.831 nan 8.310 nan 0.000 0.525 151 K N 1.590 121.938 120.400 -0.087 0.000 2.414 151 K HA 0.172 4.539 4.320 0.078 0.000 0.272 151 K C -0.324 176.365 176.600 0.148 0.000 0.993 151 K CA -0.326 55.962 56.287 0.002 0.000 0.964 151 K CB 0.237 32.710 32.500 -0.045 0.000 0.925 151 K HN 0.399 nan 8.250 nan 0.000 0.487 152 D N 1.169 121.698 120.400 0.215 0.000 2.411 152 D HA 0.077 4.764 4.640 0.078 0.000 0.251 152 D C -0.513 175.945 176.300 0.263 0.000 1.201 152 D CA -0.077 54.125 54.000 0.336 0.000 0.996 152 D CB 0.190 41.130 40.800 0.234 0.000 1.101 152 D HN 0.742 nan 8.370 nan 0.000 0.504 153 N N -0.184 118.619 118.700 0.171 0.000 2.714 153 N HA -0.237 4.550 4.740 0.078 0.000 0.253 153 N C -0.688 174.806 175.510 -0.027 0.000 1.024 153 N CA 0.683 53.719 53.050 -0.023 0.000 0.726 153 N CB -1.687 36.807 38.487 0.012 0.000 0.908 153 N HN 0.281 nan 8.380 nan 0.000 0.542 154 F N -1.616 118.350 119.950 0.026 0.000 2.380 154 F HA 0.614 5.189 4.527 0.080 0.000 0.319 154 F C 0.789 176.539 175.800 -0.083 0.000 1.113 154 F CA -0.866 57.149 58.000 0.025 0.000 1.056 154 F CB 0.870 39.916 39.000 0.077 0.000 1.289 154 F HN 0.040 nan 8.300 nan 0.000 0.515 155 H N 0.703 119.910 119.070 0.230 0.000 2.762 155 H HA 0.561 5.165 4.556 0.080 0.000 0.310 155 H C 0.335 175.836 175.328 0.287 0.000 1.004 155 H CA -0.135 56.007 56.048 0.157 0.000 1.267 155 H CB 0.819 30.604 29.762 0.039 0.000 1.437 155 H HN 1.089 nan 8.280 nan 0.000 0.498 156 G N 1.952 111.078 108.800 0.543 0.000 2.236 156 G HA2 -0.049 3.958 3.960 0.078 0.000 0.231 156 G HA3 -0.049 3.958 3.960 0.078 0.000 0.231 156 G C -2.009 173.249 174.900 0.597 0.000 1.334 156 G CA -0.808 44.677 45.100 0.642 0.000 1.137 156 G HN 0.459 nan 8.290 nan 0.000 0.482 157 L N 0.749 122.303 121.223 0.552 0.000 2.346 157 L HA 0.949 5.336 4.340 0.078 0.000 0.276 157 L C 0.180 177.161 176.870 0.184 0.000 1.006 157 L CA 0.045 55.103 54.840 0.364 0.000 0.817 157 L CB 1.558 43.786 42.059 0.281 0.000 1.272 157 L HN 1.920 nan 8.230 nan 0.000 0.421 158 A N 5.265 128.012 122.820 -0.121 0.000 2.371 158 A HA 0.828 5.195 4.320 0.078 0.000 0.311 158 A C -1.255 175.819 177.584 -0.850 0.000 1.068 158 A CA -0.410 51.130 52.037 -0.827 0.000 0.744 158 A CB 0.912 19.035 19.000 -1.461 0.000 1.239 158 A HN 0.586 nan 8.150 nan 0.000 0.435 159 I N 2.294 122.360 120.570 -0.840 0.000 2.362 159 I HA 0.460 4.676 4.170 0.078 0.000 0.289 159 I C -1.124 174.530 176.117 -0.773 0.000 0.994 159 I CA -0.008 60.913 61.300 -0.632 0.000 1.158 159 I CB 1.081 38.864 38.000 -0.363 0.000 1.315 159 I HN 0.441 nan 8.210 nan 0.000 0.451 160 F N 6.460 126.178 119.950 -0.387 0.000 2.420 160 F HA 0.515 5.089 4.527 0.079 0.000 0.342 160 F C -0.164 175.392 175.800 -0.407 0.000 1.113 160 F CA -0.972 56.714 58.000 -0.525 0.000 1.059 160 F CB 1.176 39.984 39.000 -0.320 0.000 1.128 160 F HN 0.146 nan 8.300 nan 0.000 0.475 161 L N 3.794 124.815 121.223 -0.338 0.000 2.321 161 L HA 0.301 4.688 4.340 0.078 0.000 0.272 161 L C -0.437 176.477 176.870 0.074 0.000 1.050 161 L CA -0.142 54.581 54.840 -0.197 0.000 0.893 161 L CB 0.258 41.943 42.059 -0.623 0.000 1.272 161 L HN 0.415 nan 8.230 nan 0.000 0.435 162 D N 0.577 121.164 120.400 0.312 0.000 2.274 162 D HA 0.242 4.929 4.640 0.078 0.000 0.239 162 D C 1.009 177.698 176.300 0.648 0.000 1.104 162 D CA -0.081 54.218 54.000 0.499 0.000 0.840 162 D CB 1.680 42.858 40.800 0.630 0.000 1.100 162 D HN 0.523 nan 8.370 nan 0.000 0.477 163 T N 0.793 115.716 114.554 0.616 0.000 3.001 163 T HA 0.105 4.502 4.350 0.078 0.000 0.251 163 T C 0.294 175.308 174.700 0.524 0.000 1.040 163 T CA -0.114 62.319 62.100 0.554 0.000 0.985 163 T CB -0.099 69.069 68.868 0.501 0.000 1.011 163 T HN 0.335 nan 8.240 nan 0.000 0.509 164 Y N 3.061 123.483 120.300 0.204 0.000 2.338 164 Y HA 0.495 5.092 4.550 0.078 0.000 0.333 164 Y C -2.933 172.608 175.900 -0.598 0.000 0.968 164 Y CA -3.167 54.841 58.100 -0.153 0.000 1.123 164 Y CB 2.197 40.633 38.460 -0.041 0.000 1.165 164 Y HN -0.116 nan 8.280 nan 0.000 0.452 165 P HA 0.095 nan 4.420 nan 0.000 0.264 165 P C -0.582 175.944 177.300 -1.289 0.000 1.537 165 P CA 0.555 62.686 63.100 -1.615 0.000 1.189 165 P CB 0.275 31.265 31.700 -1.185 0.000 1.687 166 N N 1.086 119.295 118.700 -0.819 0.000 2.309 166 N HA -0.131 4.656 4.740 0.078 0.000 0.182 166 N C 0.586 175.916 175.510 -0.301 0.000 1.018 166 N CA 0.914 53.701 53.050 -0.437 0.000 0.876 166 N CB -0.217 38.100 38.487 -0.282 0.000 0.972 166 N HN 0.383 nan 8.380 nan 0.000 0.434 167 D N 0.523 120.749 120.400 -0.290 0.000 2.422 167 D HA 0.057 4.744 4.640 0.078 0.000 0.227 167 D C 0.460 176.658 176.300 -0.170 0.000 1.190 167 D CA 0.043 53.948 54.000 -0.159 0.000 0.905 167 D CB 0.375 41.124 40.800 -0.084 0.000 1.034 167 D HN 0.095 nan 8.370 nan 0.000 0.507 168 E N 1.176 121.294 120.200 -0.137 0.000 2.130 168 E HA -0.169 4.228 4.350 0.078 0.000 0.196 168 E C 0.875 177.420 176.600 -0.091 0.000 0.998 168 E CA 1.446 57.772 56.400 -0.123 0.000 0.806 168 E CB 0.209 29.865 29.700 -0.074 0.000 0.738 168 E HN 0.570 nan 8.360 nan 0.000 0.459 169 T N -1.646 112.872 114.554 -0.060 0.000 3.258 169 T HA 0.134 4.531 4.350 0.078 0.000 0.263 169 T C 0.186 174.869 174.700 -0.028 0.000 0.983 169 T CA -0.391 61.688 62.100 -0.037 0.000 0.907 169 T CB 0.523 69.380 68.868 -0.019 0.000 1.096 169 T HN -0.124 nan 8.240 nan 0.000 0.556 170 T N 1.270 115.799 114.554 -0.041 0.000 2.910 170 T HA 0.174 4.571 4.350 0.078 0.000 0.293 170 T C 1.078 175.773 174.700 -0.008 0.000 1.015 170 T CA -0.539 61.549 62.100 -0.020 0.000 1.094 170 T CB 0.828 69.696 68.868 0.000 0.000 0.968 170 T HN 0.312 nan 8.240 nan 0.000 0.521 171 E N 2.580 122.773 120.200 -0.012 0.000 2.474 171 E HA 0.044 4.441 4.350 0.078 0.000 0.194 171 E C 0.886 177.479 176.600 -0.013 0.000 1.041 171 E CA -0.124 56.270 56.400 -0.010 0.000 0.874 171 E CB 0.252 29.942 29.700 -0.018 0.000 0.914 171 E HN 0.523 nan 8.360 nan 0.000 0.498 172 R N 1.686 122.169 120.500 -0.029 0.000 2.570 172 R HA 0.115 4.502 4.340 0.078 0.000 0.277 172 R C -0.477 175.843 176.300 0.033 0.000 1.039 172 R CA -0.062 55.973 56.100 -0.109 0.000 1.065 172 R CB 0.602 30.731 30.300 -0.284 0.000 0.964 172 R HN -0.198 nan 8.270 nan 0.000 0.428 173 V N 6.277 126.180 119.914 -0.018 0.000 2.432 173 V HA 0.268 4.434 4.120 0.078 0.000 0.275 173 V C -0.183 175.927 176.094 0.027 0.000 1.043 173 V CA -0.176 62.175 62.300 0.084 0.000 0.925 173 V CB 0.746 32.609 31.823 0.066 0.000 0.985 173 V HN 0.553 nan 8.190 nan 0.000 0.466 174 F N 5.036 125.012 119.950 0.043 0.000 2.408 174 F HA 0.599 5.173 4.527 0.079 0.000 0.325 174 F C -1.673 174.149 175.800 0.035 0.000 1.082 174 F CA -2.404 55.643 58.000 0.078 0.000 1.032 174 F CB 0.590 39.624 39.000 0.056 0.000 1.259 174 F HN 0.325 nan 8.300 nan 0.000 0.503 175 P HA 0.055 nan 4.420 nan 0.000 0.269 175 P C -1.665 175.652 177.300 0.028 0.000 1.215 175 P CA 0.112 63.246 63.100 0.056 0.000 0.780 175 P CB 0.305 31.663 31.700 -0.570 0.000 0.898 176 Y N 1.246 121.476 120.300 -0.115 0.000 2.373 176 Y HA 0.481 5.076 4.550 0.074 0.000 0.336 176 Y C -0.619 175.318 175.900 0.061 0.000 0.979 176 Y CA -0.802 57.182 58.100 -0.194 0.000 1.080 176 Y CB 1.158 39.215 38.460 -0.672 0.000 1.190 176 Y HN 0.192 nan 8.280 nan 0.000 0.446 177 I N 5.857 126.300 120.570 -0.211 0.000 2.331 177 I HA 0.438 4.655 4.170 0.078 0.000 0.292 177 I C -0.196 175.763 176.117 -0.263 0.000 0.998 177 I CA -0.195 61.014 61.300 -0.152 0.000 1.267 177 I CB 1.048 38.972 38.000 -0.126 0.000 1.386 177 I HN 0.680 nan 8.210 nan 0.000 0.476 178 S N 5.786 121.466 115.700 -0.034 0.000 2.661 178 S HA 0.845 5.362 4.470 0.078 0.000 0.285 178 S C -0.674 173.905 174.600 -0.035 0.000 1.138 178 S CA -0.765 57.456 58.200 0.036 0.000 0.855 178 S CB 2.123 65.504 63.200 0.302 0.000 1.136 178 S HN 0.454 nan 8.310 nan 0.000 0.484 179 V N -1.134 118.771 119.914 -0.015 0.000 2.680 179 V HA 0.843 5.010 4.120 0.078 0.000 0.309 179 V C -0.637 175.474 176.094 0.028 0.000 1.052 179 V CA -0.781 61.468 62.300 -0.085 0.000 0.908 179 V CB 1.355 33.140 31.823 -0.064 0.000 1.001 179 V HN 1.133 nan 8.190 nan 0.000 0.431 180 M N 4.276 123.873 119.600 -0.005 0.000 2.326 180 M HA 0.769 5.296 4.480 0.078 0.000 0.292 180 M C -2.154 174.279 176.300 0.221 0.000 1.081 180 M CA -0.470 54.944 55.300 0.190 0.000 0.919 180 M CB 2.253 35.111 32.600 0.430 0.000 1.634 180 M HN 0.648 nan 8.290 nan 0.000 0.451 181 V N 4.323 124.353 119.914 0.193 0.000 2.495 181 V HA 0.620 4.787 4.120 0.078 0.000 0.298 181 V C -0.674 175.474 176.094 0.089 0.000 1.031 181 V CA -0.698 61.712 62.300 0.184 0.000 0.871 181 V CB 1.921 33.819 31.823 0.124 0.000 0.988 181 V HN 0.872 nan 8.190 nan 0.000 0.432 182 N N 2.984 121.690 118.700 0.010 0.000 2.235 182 N HA 0.371 5.158 4.740 0.078 0.000 0.293 182 N C -0.156 175.248 175.510 -0.177 0.000 1.083 182 N CA -0.580 52.321 53.050 -0.247 0.000 0.801 182 N CB 2.113 40.060 38.487 -0.900 0.000 1.559 182 N HN 0.688 nan 8.380 nan 0.000 0.472 183 N N 1.801 120.385 118.700 -0.194 0.000 2.234 183 N HA 0.228 5.015 4.740 0.078 0.000 0.227 183 N C 0.834 176.077 175.510 -0.445 0.000 1.151 183 N CA 0.416 53.370 53.050 -0.160 0.000 0.865 183 N CB 0.305 38.782 38.487 -0.016 0.000 1.066 183 N HN 0.765 nan 8.380 nan 0.000 0.515 184 G N -0.070 108.325 108.800 -0.676 0.000 2.238 184 G HA2 -0.317 3.689 3.960 0.078 0.000 0.217 184 G HA3 -0.317 3.689 3.960 0.078 0.000 0.217 184 G C 0.872 175.624 174.900 -0.247 0.000 0.996 184 G CA 0.429 45.143 45.100 -0.643 0.000 0.632 184 G HN 0.685 nan 8.290 nan 0.000 0.503 185 S N -0.269 115.324 115.700 -0.178 0.000 2.517 185 S HA 0.563 5.080 4.470 0.078 0.000 0.214 185 S C 0.903 175.466 174.600 -0.061 0.000 0.991 185 S CA -0.113 58.039 58.200 -0.080 0.000 0.906 185 S CB 0.229 63.404 63.200 -0.042 0.000 0.789 185 S HN 0.481 nan 8.310 nan 0.000 0.513 186 L N 2.120 123.284 121.223 -0.098 0.000 2.325 186 L HA 0.574 4.961 4.340 0.078 0.000 0.279 186 L C 0.062 176.926 176.870 -0.011 0.000 1.054 186 L CA -0.548 54.269 54.840 -0.038 0.000 0.804 186 L CB 1.690 43.728 42.059 -0.035 0.000 1.200 186 L HN 0.173 nan 8.230 nan 0.000 0.436 187 S N 2.071 117.813 115.700 0.071 0.000 2.449 187 S HA 0.282 4.799 4.470 0.078 0.000 0.310 187 S C -0.685 174.056 174.600 0.235 0.000 1.096 187 S CA -0.562 57.721 58.200 0.138 0.000 1.095 187 S CB 0.525 63.780 63.200 0.091 0.000 1.007 187 S HN 0.372 nan 8.310 nan 0.000 0.474 188 Y N 5.291 125.723 120.300 0.220 0.000 2.729 188 Y HA 0.083 4.677 4.550 0.073 0.000 0.331 188 Y C 0.281 176.286 175.900 0.176 0.000 1.208 188 Y CA -0.504 57.750 58.100 0.256 0.000 1.521 188 Y CB 0.293 38.945 38.460 0.319 0.000 1.233 188 Y HN 0.666 nan 8.280 nan 0.000 0.539 189 D N 4.720 124.952 120.400 -0.279 0.000 2.517 189 D HA -0.003 4.684 4.640 0.078 0.000 0.220 189 D C 0.873 176.803 176.300 -0.616 0.000 1.158 189 D CA -0.062 53.767 54.000 -0.285 0.000 0.992 189 D CB -0.155 40.614 40.800 -0.051 0.000 1.058 189 D HN 0.897 nan 8.370 nan 0.000 0.516 190 H N 2.307 120.948 119.070 -0.716 0.000 2.352 190 H HA -0.205 4.397 4.556 0.077 0.000 0.299 190 H C 1.906 177.089 175.328 -0.241 0.000 1.097 190 H CA 2.582 58.294 56.048 -0.560 0.000 1.311 190 H CB 0.281 29.933 29.762 -0.184 0.000 1.377 190 H HN 0.355 nan 8.280 nan 0.000 0.504 191 S N -0.916 114.722 115.700 -0.103 0.000 2.555 191 S HA -0.017 4.500 4.470 0.078 0.000 0.230 191 S C 1.328 175.865 174.600 -0.105 0.000 0.978 191 S CA 0.534 58.687 58.200 -0.078 0.000 0.934 191 S CB 0.097 63.293 63.200 -0.006 0.000 0.766 191 S HN 0.287 nan 8.310 nan 0.000 0.533 192 K N 1.009 121.342 120.400 -0.112 0.000 2.438 192 K HA 0.170 4.537 4.320 0.078 0.000 0.205 192 K C -0.506 176.075 176.600 -0.033 0.000 1.033 192 K CA 0.117 56.389 56.287 -0.025 0.000 1.089 192 K CB 0.137 32.705 32.500 0.114 0.000 0.857 192 K HN 0.307 nan 8.250 nan 0.000 0.522 193 D N 0.846 121.175 120.400 -0.119 0.000 2.837 193 D HA -0.184 4.503 4.640 0.078 0.000 0.230 193 D C 0.749 177.124 176.300 0.124 0.000 1.152 193 D CA 1.245 55.263 54.000 0.030 0.000 0.736 193 D CB -1.273 39.670 40.800 0.239 0.000 1.084 193 D HN 0.530 nan 8.370 nan 0.000 0.429 194 G N 0.349 109.107 108.800 -0.071 0.000 2.166 194 G HA2 -0.478 3.529 3.960 0.078 0.000 0.260 194 G HA3 -0.478 3.529 3.960 0.078 0.000 0.260 194 G C 1.044 176.064 174.900 0.200 0.000 0.986 194 G CA 1.271 46.461 45.100 0.150 0.000 0.683 194 G HN 0.578 nan 8.290 nan 0.000 0.527 195 R N -0.878 119.676 120.500 0.090 0.000 2.159 195 R HA -0.197 4.190 4.340 0.078 0.000 0.249 195 R C 2.016 178.221 176.300 -0.159 0.000 1.136 195 R CA 2.757 58.807 56.100 -0.082 0.000 0.951 195 R CB -0.337 29.836 30.300 -0.212 0.000 0.876 195 R HN 0.611 nan 8.270 nan 0.000 0.440 196 W N -0.838 120.498 121.300 0.060 0.000 3.256 196 W HA 0.082 4.786 4.660 0.072 0.000 0.269 196 W C 1.400 177.975 176.519 0.093 0.000 1.310 196 W CA 0.857 58.238 57.345 0.059 0.000 1.673 196 W CB 0.399 29.876 29.460 0.029 0.000 1.115 196 W HN 0.240 nan 8.180 nan 0.000 0.686 197 T N -3.248 111.480 114.554 0.289 0.000 3.043 197 T HA 0.097 4.494 4.350 0.078 0.000 0.272 197 T C 0.418 175.286 174.700 0.281 0.000 0.990 197 T CA -0.436 61.833 62.100 0.283 0.000 0.897 197 T CB -0.255 68.806 68.868 0.323 0.000 1.111 197 T HN 0.184 nan 8.240 nan 0.000 0.529 198 E N 1.149 121.499 120.200 0.250 0.000 2.349 198 E HA 0.418 4.815 4.350 0.078 0.000 0.262 198 E C 0.230 176.916 176.600 0.142 0.000 1.088 198 E CA -0.858 55.683 56.400 0.234 0.000 0.899 198 E CB 1.172 31.024 29.700 0.253 0.000 1.044 198 E HN 0.235 nan 8.360 nan 0.000 0.420 199 L N 0.145 121.440 121.223 0.119 0.000 2.537 199 L HA 0.426 4.813 4.340 0.078 0.000 0.224 199 L C 0.627 177.530 176.870 0.056 0.000 1.065 199 L CA 0.367 55.253 54.840 0.076 0.000 0.860 199 L CB 0.373 42.473 42.059 0.069 0.000 1.086 199 L HN 0.732 nan 8.230 nan 0.000 0.482 200 A N -0.685 122.174 122.820 0.064 0.000 2.583 200 A HA 0.724 5.091 4.320 0.078 0.000 0.292 200 A C -0.906 176.700 177.584 0.038 0.000 1.045 200 A CA 0.132 52.194 52.037 0.042 0.000 0.672 200 A CB 0.953 19.958 19.000 0.009 0.000 1.283 200 A HN 0.064 nan 8.150 nan 0.000 0.419 201 G N -1.505 107.293 108.800 -0.003 0.000 2.559 201 G HA2 0.762 4.769 3.960 0.078 0.000 0.291 201 G HA3 0.762 4.769 3.960 0.078 0.000 0.291 201 G C -0.746 173.918 174.900 -0.393 0.000 1.424 201 G CA 0.252 45.202 45.100 -0.249 0.000 0.786 201 G HN 2.560 nan 8.290 nan 0.000 0.485 202 c N -1.391 116.726 118.600 -0.806 0.000 3.170 202 c HA 0.848 5.465 4.570 0.078 0.000 0.319 202 c C 0.311 174.038 174.090 -0.604 0.000 1.260 202 c CA -0.614 55.425 56.329 -0.483 0.000 1.374 202 c CB 0.974 43.367 42.510 -0.195 0.000 1.739 202 c HN 0.957 nan 8.230 nan 0.000 0.479 203 T N 2.484 116.967 114.554 -0.117 0.000 2.930 203 T HA 0.529 4.926 4.350 0.078 0.000 0.306 203 T C 0.234 174.937 174.700 0.004 0.000 1.045 203 T CA 0.775 62.894 62.100 0.032 0.000 1.134 203 T CB 0.649 69.578 68.868 0.102 0.000 0.961 203 T HN 1.663 nan 8.240 nan 0.000 0.545 204 A N 2.428 125.274 122.820 0.045 0.000 2.456 204 A HA 0.477 4.844 4.320 0.078 0.000 0.288 204 A C -0.620 177.003 177.584 0.065 0.000 1.042 204 A CA -0.821 51.295 52.037 0.132 0.000 0.738 204 A CB 1.178 20.351 19.000 0.289 0.000 1.266 204 A HN 0.707 nan 8.150 nan 0.000 0.407 205 D N 2.483 122.929 120.400 0.077 0.000 2.619 205 D HA 0.316 5.003 4.640 0.078 0.000 0.224 205 D C 0.537 176.885 176.300 0.080 0.000 1.133 205 D CA -0.056 53.950 54.000 0.010 0.000 1.017 205 D CB -0.576 40.252 40.800 0.047 0.000 1.077 205 D HN 0.450 nan 8.370 nan 0.000 0.503 206 F N 0.098 120.135 119.950 0.146 0.000 2.731 206 F HA 0.388 4.961 4.527 0.077 0.000 0.298 206 F C 0.945 176.831 175.800 0.144 0.000 1.106 206 F CA -0.978 57.134 58.000 0.187 0.000 1.329 206 F CB -0.053 39.163 39.000 0.360 0.000 1.100 206 F HN -0.093 nan 8.300 nan 0.000 0.592 207 R N 1.785 122.288 120.500 0.005 0.000 2.410 207 R HA 0.185 4.572 4.340 0.078 0.000 0.288 207 R C -0.154 176.144 176.300 -0.004 0.000 1.051 207 R CA -0.313 55.807 56.100 0.033 0.000 1.021 207 R CB 0.220 30.415 30.300 -0.175 0.000 1.032 207 R HN 0.204 nan 8.270 nan 0.000 0.481 208 N N 2.462 121.168 118.700 0.010 0.000 2.669 208 N HA -0.197 4.590 4.740 0.078 0.000 0.266 208 N C -1.367 174.102 175.510 -0.069 0.000 1.024 208 N CA 0.944 53.979 53.050 -0.025 0.000 0.766 208 N CB -0.445 38.020 38.487 -0.037 0.000 0.898 208 N HN 0.481 nan 8.380 nan 0.000 0.548 209 R N 0.413 120.854 120.500 -0.098 0.000 2.604 209 R HA 0.238 4.625 4.340 0.078 0.000 0.287 209 R C 0.796 176.909 176.300 -0.313 0.000 0.970 209 R CA -0.721 55.248 56.100 -0.217 0.000 0.946 209 R CB 0.725 30.920 30.300 -0.174 0.000 1.127 209 R HN 0.064 nan 8.270 nan 0.000 0.473 210 D N 1.151 121.264 120.400 -0.479 0.000 2.311 210 D HA -0.097 4.590 4.640 0.078 0.000 0.212 210 D C 0.587 176.737 176.300 -0.249 0.000 0.972 210 D CA 1.503 55.293 54.000 -0.350 0.000 0.887 210 D CB 0.158 40.778 40.800 -0.300 0.000 0.915 210 D HN 0.578 nan 8.370 nan 0.000 0.497 211 H N -2.107 116.930 119.070 -0.055 0.000 2.943 211 H HA 0.353 4.956 4.556 0.078 0.000 0.323 211 H C -0.881 174.387 175.328 -0.100 0.000 1.296 211 H CA -1.032 54.979 56.048 -0.062 0.000 1.155 211 H CB 0.645 30.383 29.762 -0.039 0.000 1.882 211 H HN -0.338 nan 8.280 nan 0.000 0.553 212 D N 2.230 122.677 120.400 0.079 0.000 2.458 212 D HA 0.125 4.812 4.640 0.078 0.000 0.243 212 D C 0.167 176.278 176.300 -0.314 0.000 1.146 212 D CA 0.475 54.364 54.000 -0.185 0.000 0.877 212 D CB 1.051 41.650 40.800 -0.334 0.000 1.176 212 D HN 0.543 nan 8.370 nan 0.000 0.461 213 T N -0.101 114.113 114.554 -0.566 0.000 2.779 213 T HA 0.657 5.054 4.350 0.078 0.000 0.280 213 T C -0.337 173.796 174.700 -0.944 0.000 0.987 213 T CA -0.809 60.926 62.100 -0.607 0.000 0.966 213 T CB 0.300 68.774 68.868 -0.657 0.000 0.933 213 T HN 0.084 nan 8.240 nan 0.000 0.442 214 F N 1.859 121.704 119.950 -0.174 0.000 2.577 214 F HA 0.795 5.368 4.527 0.077 0.000 0.318 214 F C -0.290 175.771 175.800 0.435 0.000 1.065 214 F CA -1.458 56.595 58.000 0.089 0.000 0.929 214 F CB 2.107 41.089 39.000 -0.029 0.000 1.237 214 F HN 0.694 nan 8.300 nan 0.000 0.468 215 L N 1.434 123.088 121.223 0.718 0.000 2.434 215 L HA 0.990 5.377 4.340 0.078 0.000 0.260 215 L C -1.730 175.261 176.870 0.201 0.000 0.983 215 L CA -0.610 54.514 54.840 0.473 0.000 0.820 215 L CB 2.133 44.378 42.059 0.309 0.000 1.361 215 L HN 0.754 nan 8.230 nan 0.000 0.410 216 A N 3.628 126.326 122.820 -0.203 0.000 2.356 216 A HA 0.788 5.155 4.320 0.078 0.000 0.310 216 A C -1.474 176.024 177.584 -0.144 0.000 1.075 216 A CA -0.515 51.329 52.037 -0.322 0.000 0.746 216 A CB 1.890 20.214 19.000 -1.127 0.000 1.221 216 A HN 0.508 nan 8.150 nan 0.000 0.443 217 V N 2.981 122.929 119.914 0.056 0.000 2.376 217 V HA 0.512 4.678 4.120 0.078 0.000 0.287 217 V C 0.093 176.286 176.094 0.165 0.000 1.015 217 V CA -0.505 61.861 62.300 0.111 0.000 0.834 217 V CB 1.364 33.328 31.823 0.234 0.000 1.001 217 V HN 0.916 nan 8.190 nan 0.000 0.428 218 R N 3.702 124.190 120.500 -0.019 0.000 2.387 218 R HA 0.546 4.933 4.340 0.078 0.000 0.314 218 R C -1.978 174.151 176.300 -0.284 0.000 0.958 218 R CA -0.584 55.441 56.100 -0.125 0.000 0.846 218 R CB 1.425 31.646 30.300 -0.130 0.000 1.147 218 R HN 0.664 nan 8.270 nan 0.000 0.447 219 Y N 2.337 122.134 120.300 -0.839 0.000 2.361 219 Y HA 0.473 5.062 4.550 0.065 0.000 0.337 219 Y C -1.337 174.157 175.900 -0.677 0.000 0.965 219 Y CA -0.453 57.101 58.100 -0.909 0.000 1.091 219 Y CB 2.060 39.648 38.460 -1.454 0.000 1.182 219 Y HN 0.594 nan 8.280 nan 0.000 0.450 220 S N 6.315 121.389 115.700 -1.043 0.000 2.582 220 S HA 0.400 4.917 4.470 0.078 0.000 0.296 220 S C -1.224 173.028 174.600 -0.579 0.000 1.118 220 S CA -0.735 57.016 58.200 -0.748 0.000 0.947 220 S CB 0.424 63.385 63.200 -0.399 0.000 1.131 220 S HN 0.866 nan 8.310 nan 0.000 0.453 221 R N 2.986 123.218 120.500 -0.446 0.000 3.267 221 R HA -0.195 4.192 4.340 0.078 0.000 0.254 221 R C 1.121 177.338 176.300 -0.139 0.000 0.993 221 R CA 1.003 56.992 56.100 -0.185 0.000 0.670 221 R CB -2.050 28.153 30.300 -0.162 0.000 1.125 221 R HN 1.908 nan 8.270 nan 0.000 0.434 222 G N -0.270 108.437 108.800 -0.155 0.000 2.184 222 G HA2 -0.399 3.608 3.960 0.078 0.000 0.264 222 G HA3 -0.399 3.608 3.960 0.078 0.000 0.264 222 G C 0.163 175.118 174.900 0.092 0.000 0.975 222 G CA 0.580 45.728 45.100 0.080 0.000 0.642 222 G HN 0.455 nan 8.290 nan 0.000 0.536 223 R N -0.066 120.393 120.500 -0.068 0.000 2.255 223 R HA 0.622 5.009 4.340 0.078 0.000 0.326 223 R C -1.047 175.254 176.300 0.002 0.000 0.986 223 R CA -0.792 55.288 56.100 -0.033 0.000 0.847 223 R CB 0.766 31.014 30.300 -0.086 0.000 1.111 223 R HN 0.230 nan 8.270 nan 0.000 0.452 224 L N 3.671 124.940 121.223 0.077 0.000 2.325 224 L HA 0.442 4.829 4.340 0.078 0.000 0.281 224 L C -1.193 175.669 176.870 -0.014 0.000 1.004 224 L CA 0.094 54.975 54.840 0.068 0.000 0.823 224 L CB 2.140 44.248 42.059 0.082 0.000 1.236 224 L HN 0.540 nan 8.230 nan 0.000 0.415 225 T N 4.327 118.849 114.554 -0.054 0.000 2.812 225 T HA 0.638 5.035 4.350 0.078 0.000 0.282 225 T C -0.834 173.811 174.700 -0.091 0.000 0.990 225 T CA -0.472 61.582 62.100 -0.077 0.000 0.960 225 T CB 1.637 70.444 68.868 -0.102 0.000 0.948 225 T HN 0.277 nan 8.240 nan 0.000 0.438 226 V N 4.833 124.693 119.914 -0.090 0.000 2.448 226 V HA 0.603 4.770 4.120 0.078 0.000 0.295 226 V C -0.299 175.727 176.094 -0.114 0.000 1.025 226 V CA -0.635 61.603 62.300 -0.103 0.000 0.859 226 V CB 1.529 33.300 31.823 -0.087 0.000 0.988 226 V HN 0.856 nan 8.190 nan 0.000 0.431 227 M N 3.417 122.914 119.600 -0.172 0.000 2.619 227 M HA 0.616 5.142 4.480 0.078 0.000 0.297 227 M C -0.364 175.964 176.300 0.048 0.000 1.229 227 M CA -0.528 54.707 55.300 -0.109 0.000 0.860 227 M CB 3.000 35.469 32.600 -0.219 0.000 1.741 227 M HN 0.732 nan 8.290 nan 0.000 0.462 228 T N -2.534 112.188 114.554 0.280 0.000 2.912 228 T HA 0.586 4.983 4.350 0.078 0.000 0.288 228 T C -1.189 173.842 174.700 0.551 0.000 1.030 228 T CA -0.740 61.622 62.100 0.436 0.000 1.020 228 T CB 2.008 71.045 68.868 0.282 0.000 1.056 228 T HN 0.595 nan 8.240 nan 0.000 0.480 229 D N 1.724 122.364 120.400 0.400 0.000 2.358 229 D HA 0.359 5.046 4.640 0.078 0.000 0.253 229 D C 0.200 176.580 176.300 0.133 0.000 1.288 229 D CA -0.616 53.398 54.000 0.023 0.000 0.950 229 D CB 0.504 40.941 40.800 -0.606 0.000 1.197 229 D HN 0.585 nan 8.370 nan 0.000 0.550 230 L N 1.759 123.054 121.223 0.120 0.000 2.840 230 L HA 0.243 4.630 4.340 0.078 0.000 0.249 230 L C 0.748 177.707 176.870 0.148 0.000 1.119 230 L CA -0.075 54.859 54.840 0.157 0.000 0.930 230 L CB 0.629 42.819 42.059 0.217 0.000 1.295 230 L HN 0.162 nan 8.230 nan 0.000 0.534 231 E N 0.412 120.634 120.200 0.036 0.000 2.947 231 E HA 0.102 4.499 4.350 0.078 0.000 0.229 231 E C -0.600 175.805 176.600 -0.326 0.000 1.158 231 E CA -0.157 56.223 56.400 -0.033 0.000 1.441 231 E CB 0.282 30.006 29.700 0.039 0.000 1.414 231 E HN 0.090 nan 8.360 nan 0.000 0.432 232 D N 1.508 121.609 120.400 -0.499 0.000 2.903 232 D HA -0.208 4.478 4.640 0.078 0.000 0.228 232 D C -0.137 175.983 176.300 -0.301 0.000 1.178 232 D CA 1.188 54.890 54.000 -0.496 0.000 0.740 232 D CB -0.643 39.643 40.800 -0.856 0.000 1.077 232 D HN 0.195 nan 8.370 nan 0.000 0.419 233 K N 0.046 120.303 120.400 -0.238 0.000 2.827 233 K HA 0.112 4.479 4.320 0.078 0.000 0.222 233 K C 0.476 176.946 176.600 -0.216 0.000 1.114 233 K CA -0.513 55.663 56.287 -0.185 0.000 1.206 233 K CB 0.078 32.499 32.500 -0.132 0.000 1.035 233 K HN 0.213 nan 8.250 nan 0.000 0.464 237 K N 1.870 122.442 120.400 0.286 0.000 2.123 237 K HA 0.445 4.812 4.320 0.078 0.000 0.248 237 K C -0.266 176.402 176.600 0.114 0.000 0.969 237 K CA -0.816 55.563 56.287 0.153 0.000 0.882 237 K CB 1.060 33.633 32.500 0.122 0.000 1.080 237 K HN 0.478 nan 8.250 nan 0.000 0.441 238 N N 0.912 119.649 118.700 0.061 0.000 2.497 238 N HA 0.039 4.826 4.740 0.078 0.000 0.268 238 N C -0.011 175.507 175.510 0.012 0.000 1.171 238 N CA -0.180 52.884 53.050 0.023 0.000 0.948 238 N CB 0.891 39.385 38.487 0.011 0.000 1.069 238 N HN 0.523 nan 8.380 nan 0.000 0.460 239 c N 3.137 121.729 118.600 -0.014 0.000 2.726 239 c HA 0.495 5.112 4.570 0.078 0.000 0.380 239 c C -0.280 173.773 174.090 -0.061 0.000 1.691 239 c CA -0.123 56.181 56.329 -0.040 0.000 2.388 239 c CB -0.240 42.244 42.510 -0.044 0.000 2.227 239 c HN 0.660 nan 8.230 nan 0.000 0.647 240 I N 1.816 122.348 120.570 -0.062 0.000 2.545 240 I HA 0.451 4.668 4.170 0.078 0.000 0.292 240 I C -1.558 174.531 176.117 -0.046 0.000 1.040 240 I CA -0.013 61.253 61.300 -0.057 0.000 1.068 240 I CB 1.781 39.740 38.000 -0.068 0.000 1.251 240 I HN 0.319 nan 8.210 nan 0.000 0.424 241 D N 7.587 127.968 120.400 -0.033 0.000 2.319 241 D HA 0.430 5.116 4.640 0.078 0.000 0.237 241 D C -1.301 174.989 176.300 -0.016 0.000 1.353 241 D CA -0.089 53.894 54.000 -0.029 0.000 0.992 241 D CB 1.453 42.234 40.800 -0.031 0.000 1.368 241 D HN 0.456 nan 8.370 nan 0.000 0.564 242 I N -0.566 120.001 120.570 -0.005 0.000 2.828 242 I HA 0.686 4.903 4.170 0.078 0.000 0.302 242 I C 0.134 176.266 176.117 0.024 0.000 1.101 242 I CA -0.728 60.576 61.300 0.008 0.000 1.031 242 I CB 2.294 40.305 38.000 0.018 0.000 1.231 242 I HN 0.069 nan 8.210 nan 0.000 0.427 243 T N -0.927 113.643 114.554 0.028 0.000 2.905 243 T HA 0.690 5.087 4.350 0.078 0.000 0.283 243 T C 0.841 175.596 174.700 0.091 0.000 1.031 243 T CA -0.267 61.865 62.100 0.054 0.000 1.002 243 T CB 1.136 70.022 68.868 0.030 0.000 1.200 243 T HN 1.863 nan 8.240 nan 0.000 0.560 244 G N -0.393 108.512 108.800 0.176 0.000 2.153 244 G HA2 -0.191 3.816 3.960 0.078 0.000 0.252 244 G HA3 -0.191 3.816 3.960 0.078 0.000 0.252 244 G C 0.014 175.048 174.900 0.223 0.000 0.994 244 G CA 0.077 45.341 45.100 0.274 0.000 0.698 244 G HN 1.116 nan 8.290 nan 0.000 0.521 245 V N 1.258 121.296 119.914 0.206 0.000 2.432 245 V HA 0.436 4.603 4.120 0.078 0.000 0.271 245 V C 0.926 177.168 176.094 0.246 0.000 1.046 245 V CA -0.366 62.054 62.300 0.199 0.000 0.945 245 V CB 1.324 33.260 31.823 0.188 0.000 0.992 245 V HN 0.335 nan 8.190 nan 0.000 0.471 246 R N 4.418 125.014 120.500 0.159 0.000 2.265 246 R HA 0.606 4.993 4.340 0.078 0.000 0.328 246 R C -1.504 174.855 176.300 0.097 0.000 0.969 246 R CA -0.761 55.418 56.100 0.133 0.000 0.832 246 R CB 1.452 31.777 30.300 0.042 0.000 1.139 246 R HN 0.384 nan 8.270 nan 0.000 0.457 247 L N 5.058 126.367 121.223 0.144 0.000 2.388 247 L HA 0.576 4.962 4.340 0.078 0.000 0.264 247 L C -2.290 174.661 176.870 0.134 0.000 0.998 247 L CA -2.517 52.364 54.840 0.068 0.000 0.817 247 L CB 1.898 43.893 42.059 -0.107 0.000 1.338 247 L HN 0.442 nan 8.230 nan 0.000 0.414 248 P HA 0.424 nan 4.420 nan 0.000 0.278 248 P C -0.664 176.632 177.300 -0.007 0.000 1.258 248 P CA -0.497 62.537 63.100 -0.110 0.000 0.811 248 P CB 0.487 31.900 31.700 -0.478 0.000 1.063 249 T N -3.367 111.270 114.554 0.139 0.000 2.816 249 T HA 0.481 4.878 4.350 0.078 0.000 0.282 249 T C 0.958 175.565 174.700 -0.154 0.000 0.993 249 T CA 0.168 62.336 62.100 0.113 0.000 0.994 249 T CB 0.181 69.233 68.868 0.307 0.000 1.025 249 T HN 0.829 nan 8.240 nan 0.000 0.529 250 G N -0.226 108.285 108.800 -0.482 0.000 2.131 250 G HA2 -0.161 3.846 3.960 0.078 0.000 0.223 250 G HA3 -0.161 3.846 3.960 0.078 0.000 0.223 250 G C -0.286 174.286 174.900 -0.546 0.000 0.990 250 G CA -0.092 44.565 45.100 -0.738 0.000 0.671 250 G HN 0.720 nan 8.290 nan 0.000 0.521 251 Y N -0.655 119.120 120.300 -0.875 0.000 2.596 251 Y HA 0.750 5.346 4.550 0.075 0.000 0.326 251 Y C 0.396 175.631 175.900 -1.109 0.000 1.167 251 Y CA -2.306 55.175 58.100 -1.033 0.000 1.246 251 Y CB 0.906 38.541 38.460 -1.375 0.000 1.347 251 Y HN 0.136 nan 8.280 nan 0.000 0.515 252 Y N 0.131 120.150 120.300 -0.467 0.000 2.364 252 Y HA 0.411 5.008 4.550 0.078 0.000 0.340 252 Y C -0.837 175.014 175.900 -0.083 0.000 0.975 252 Y CA -1.073 56.886 58.100 -0.234 0.000 1.089 252 Y CB 0.871 39.283 38.460 -0.079 0.000 1.192 252 Y HN 0.245 nan 8.280 nan 0.000 0.454 253 F N 1.675 121.756 119.950 0.218 0.000 2.429 253 F HA 0.561 5.135 4.527 0.079 0.000 0.348 253 F C 0.911 176.825 175.800 0.189 0.000 1.109 253 F CA 0.128 58.252 58.000 0.206 0.000 1.232 253 F CB 0.797 39.859 39.000 0.103 0.000 1.157 253 F HN 0.578 nan 8.300 nan 0.000 0.564 254 G N 0.273 109.153 108.800 0.132 0.000 2.682 254 G HA2 0.767 4.774 3.960 0.078 0.000 0.290 254 G HA3 0.767 4.774 3.960 0.078 0.000 0.290 254 G C -2.203 172.542 174.900 -0.259 0.000 1.425 254 G CA -0.609 44.185 45.100 -0.512 0.000 0.807 254 G HN 0.850 nan 8.290 nan 0.000 0.482 255 A N -0.448 122.182 122.820 -0.316 0.000 2.539 255 A HA 0.972 5.339 4.320 0.078 0.000 0.296 255 A C -0.191 177.352 177.584 -0.067 0.000 1.073 255 A CA 0.112 52.075 52.037 -0.123 0.000 0.700 255 A CB 1.789 20.721 19.000 -0.113 0.000 1.296 255 A HN 2.240 nan 8.150 nan 0.000 0.405 256 S N -0.286 115.460 115.700 0.077 0.000 2.570 256 S HA 0.949 5.466 4.470 0.078 0.000 0.270 256 S C -0.619 174.039 174.600 0.096 0.000 1.149 256 S CA -0.095 58.203 58.200 0.163 0.000 0.837 256 S CB 1.556 64.997 63.200 0.402 0.000 1.124 256 S HN 2.508 nan 8.310 nan 0.000 0.465 257 A N 0.143 123.014 122.820 0.085 0.000 2.606 257 A HA 0.996 5.363 4.320 0.078 0.000 0.293 257 A C -0.218 177.397 177.584 0.050 0.000 1.082 257 A CA -0.438 51.582 52.037 -0.028 0.000 0.685 257 A CB 1.253 20.096 19.000 -0.261 0.000 1.284 257 A HN 1.947 nan 8.150 nan 0.000 0.408 258 G N -0.323 108.501 108.800 0.039 0.000 2.659 258 G HA2 0.765 4.772 3.960 0.078 0.000 0.296 258 G HA3 0.765 4.772 3.960 0.078 0.000 0.296 258 G C -0.607 174.371 174.900 0.130 0.000 1.369 258 G CA 0.161 45.318 45.100 0.094 0.000 0.937 258 G HN 1.518 nan 8.290 nan 0.000 0.485 259 T N -1.603 113.025 114.554 0.123 0.000 2.916 259 T HA 0.847 5.244 4.350 0.078 0.000 0.292 259 T C 0.558 175.290 174.700 0.054 0.000 1.064 259 T CA 0.106 62.285 62.100 0.131 0.000 1.011 259 T CB 2.086 71.037 68.868 0.137 0.000 1.152 259 T HN 1.155 nan 8.240 nan 0.000 0.510 260 G N 0.129 108.945 108.800 0.025 0.000 3.267 260 G HA2 0.385 4.392 3.960 0.078 0.000 0.200 260 G HA3 0.385 4.392 3.960 0.078 0.000 0.200 260 G C -0.097 174.787 174.900 -0.026 0.000 1.603 260 G CA -0.315 44.776 45.100 -0.014 0.000 0.753 260 G HN 0.636 nan 8.290 nan 0.000 0.755 261 D N 0.364 120.731 120.400 -0.056 0.000 2.348 261 D HA 0.152 4.838 4.640 0.078 0.000 0.211 261 D C 0.758 177.012 176.300 -0.076 0.000 0.998 261 D CA 0.392 54.358 54.000 -0.057 0.000 0.873 261 D CB 0.504 41.267 40.800 -0.062 0.000 0.925 261 D HN 0.070 nan 8.370 nan 0.000 0.524 262 L N 0.217 121.373 121.223 -0.111 0.000 2.334 262 L HA 0.483 4.870 4.340 0.078 0.000 0.273 262 L C 0.420 177.280 176.870 -0.015 0.000 1.013 262 L CA -0.592 54.181 54.840 -0.111 0.000 0.816 262 L CB 1.984 43.873 42.059 -0.282 0.000 1.278 262 L HN -0.146 nan 8.230 nan 0.000 0.431 263 S N -0.232 115.487 115.700 0.031 0.000 2.776 263 S HA 0.830 5.347 4.470 0.078 0.000 0.292 263 S C -1.635 172.985 174.600 0.034 0.000 1.187 263 S CA -0.720 57.517 58.200 0.063 0.000 0.834 263 S CB 2.947 66.164 63.200 0.028 0.000 1.199 263 S HN 0.641 nan 8.310 nan 0.000 0.514 264 D N -0.523 119.832 120.400 -0.076 0.000 2.926 264 D HA 0.323 5.010 4.640 0.078 0.000 0.272 264 D C -1.878 174.141 176.300 -0.468 0.000 1.172 264 D CA -0.481 53.337 54.000 -0.303 0.000 0.731 264 D CB 1.196 41.733 40.800 -0.439 0.000 1.282 264 D HN 0.551 nan 8.370 nan 0.000 0.430 265 N N 0.739 119.100 118.700 -0.565 0.000 2.458 265 N HA 0.208 4.995 4.740 0.078 0.000 0.270 265 N C -0.822 174.312 175.510 -0.627 0.000 1.102 265 N CA 0.258 52.961 53.050 -0.579 0.000 0.967 265 N CB 0.426 38.382 38.487 -0.884 0.000 1.078 265 N HN 0.253 nan 8.380 nan 0.000 0.471 266 H N 0.515 119.514 119.070 -0.118 0.000 2.762 266 H HA 0.329 4.932 4.556 0.079 0.000 0.310 266 H C -0.938 174.369 175.328 -0.036 0.000 1.004 266 H CA -0.695 55.329 56.048 -0.039 0.000 1.267 266 H CB 0.984 30.751 29.762 0.008 0.000 1.437 266 H HN 0.322 nan 8.280 nan 0.000 0.498 267 D N 2.833 123.274 120.400 0.069 0.000 2.248 267 D HA 0.297 4.984 4.640 0.078 0.000 0.246 267 D C -0.013 176.302 176.300 0.024 0.000 1.027 267 D CA -0.545 53.463 54.000 0.013 0.000 0.853 267 D CB 2.214 42.953 40.800 -0.103 0.000 1.243 267 D HN 0.320 nan 8.370 nan 0.000 0.462 268 I N 2.619 123.172 120.570 -0.030 0.000 2.362 268 I HA 0.195 4.412 4.170 0.078 0.000 0.289 268 I C 1.042 177.094 176.117 -0.108 0.000 0.994 268 I CA -0.406 60.854 61.300 -0.067 0.000 1.158 268 I CB 1.527 39.442 38.000 -0.141 0.000 1.315 268 I HN 0.301 nan 8.210 nan 0.000 0.451 269 I N 3.945 124.431 120.570 -0.140 0.000 2.556 269 I HA -0.036 4.181 4.170 0.078 0.000 0.251 269 I C 0.999 177.159 176.117 0.072 0.000 1.105 269 I CA 0.988 62.230 61.300 -0.097 0.000 1.436 269 I CB 0.132 37.837 38.000 -0.493 0.000 1.139 269 I HN 0.710 nan 8.210 nan 0.000 0.438 270 S N -0.302 115.439 115.700 0.069 0.000 2.556 270 S HA 0.727 5.244 4.470 0.078 0.000 0.271 270 S C -0.786 173.882 174.600 0.113 0.000 1.135 270 S CA -0.812 57.472 58.200 0.141 0.000 0.858 270 S CB 1.828 65.169 63.200 0.236 0.000 1.114 270 S HN -0.002 nan 8.310 nan 0.000 0.468 271 M N 2.104 121.730 119.600 0.043 0.000 2.067 271 M HA 0.424 4.951 4.480 0.078 0.000 0.286 271 M C -1.215 175.140 176.300 0.092 0.000 0.922 271 M CA -0.261 55.074 55.300 0.059 0.000 0.937 271 M CB 2.138 34.705 32.600 -0.055 0.000 1.550 271 M HN 0.607 nan 8.290 nan 0.000 0.433 272 K N 3.674 124.165 120.400 0.153 0.000 2.367 272 K HA 0.490 4.856 4.320 0.078 0.000 0.263 272 K C -1.301 175.293 176.600 -0.011 0.000 1.000 272 K CA -0.608 55.721 56.287 0.070 0.000 0.891 272 K CB 2.104 34.723 32.500 0.198 0.000 1.117 272 K HN 0.556 nan 8.250 nan 0.000 0.443 273 L N 5.126 126.256 121.223 -0.154 0.000 2.264 273 L HA 0.433 4.820 4.340 0.078 0.000 0.289 273 L C -1.323 175.418 176.870 -0.216 0.000 1.044 273 L CA -0.377 54.375 54.840 -0.146 0.000 0.807 273 L CB 0.185 42.123 42.059 -0.201 0.000 1.192 273 L HN 0.525 nan 8.230 nan 0.000 0.425 274 F N 3.544 123.494 119.950 0.001 0.000 2.388 274 F HA 0.310 4.883 4.527 0.077 0.000 0.358 274 F C 0.709 176.591 175.800 0.138 0.000 1.122 274 F CA -0.430 57.596 58.000 0.043 0.000 1.056 274 F CB 1.299 40.266 39.000 -0.056 0.000 1.155 274 F HN 0.484 nan 8.300 nan 0.000 0.461 275 Q N 4.570 124.546 119.800 0.293 0.000 2.311 275 Q HA 0.339 4.726 4.340 0.078 0.000 0.272 275 Q C -1.318 174.847 176.000 0.274 0.000 1.012 275 Q CA -0.158 55.812 55.803 0.279 0.000 0.891 275 Q CB 0.680 29.547 28.738 0.215 0.000 1.201 275 Q HN 0.696 nan 8.270 nan 0.000 0.391 276 L N 3.761 125.113 121.223 0.216 0.000 2.322 276 L HA 0.433 4.820 4.340 0.078 0.000 0.279 276 L C -0.259 176.681 176.870 0.117 0.000 1.036 276 L CA -1.015 53.913 54.840 0.147 0.000 0.807 276 L CB 1.546 43.649 42.059 0.073 0.000 1.226 276 L HN 0.650 nan 8.230 nan 0.000 0.433 277 M N 3.990 123.654 119.600 0.108 0.000 2.063 277 M HA 0.428 4.955 4.480 0.078 0.000 0.348 277 M C -0.677 175.643 176.300 0.032 0.000 1.180 277 M CA -0.393 54.955 55.300 0.080 0.000 1.059 277 M CB 0.940 33.602 32.600 0.104 0.000 1.544 277 M HN 0.219 nan 8.290 nan 0.000 0.447 278 V N 1.766 121.690 119.914 0.016 0.000 2.789 278 V HA 0.359 4.526 4.120 0.078 0.000 0.311 278 V C 0.096 176.149 176.094 -0.069 0.000 1.073 278 V CA -1.080 61.180 62.300 -0.067 0.000 0.921 278 V CB 2.526 34.251 31.823 -0.164 0.000 1.009 278 V HN 0.725 nan 8.190 nan 0.000 0.426 279 E N 3.203 123.339 120.200 -0.105 0.000 2.351 279 E HA 0.140 4.537 4.350 0.078 0.000 0.266 279 E C -0.782 175.705 176.600 -0.188 0.000 1.031 279 E CA -0.158 56.197 56.400 -0.076 0.000 0.911 279 E CB 0.321 29.987 29.700 -0.058 0.000 0.986 279 E HN 0.658 nan 8.360 nan 0.000 0.446 280 H N 1.959 121.008 119.070 -0.035 0.000 2.533 280 H HA 0.179 4.780 4.556 0.076 0.000 0.343 280 H C 0.066 175.395 175.328 0.001 0.000 1.160 280 H CA -0.555 55.480 56.048 -0.023 0.000 1.218 280 H CB 1.734 31.465 29.762 -0.051 0.000 1.566 280 H HN 0.549 nan 8.280 nan 0.000 0.522 281 T N -0.094 114.540 114.554 0.132 0.000 2.910 281 T HA 0.077 4.474 4.350 0.078 0.000 0.293 281 T C -1.749 173.013 174.700 0.103 0.000 1.015 281 T CA -1.635 60.519 62.100 0.090 0.000 1.094 281 T CB 1.288 70.198 68.868 0.069 0.000 0.968 281 T HN 0.254 nan 8.240 nan 0.000 0.521 282 P HA -0.203 nan 4.420 nan 0.000 0.217 282 P C 1.239 178.581 177.300 0.070 0.000 1.162 282 P CA 1.540 64.674 63.100 0.057 0.000 0.901 282 P CB -0.102 31.621 31.700 0.038 0.000 0.793 283 D N -0.625 119.814 120.400 0.065 0.000 2.170 283 D HA -0.220 4.467 4.640 0.078 0.000 0.193 283 D C 1.667 178.032 176.300 0.110 0.000 1.004 283 D CA 1.433 55.471 54.000 0.063 0.000 0.860 283 D CB -0.363 40.460 40.800 0.039 0.000 0.931 283 D HN 0.286 nan 8.370 nan 0.000 0.448 284 E N -0.767 119.540 120.200 0.179 0.000 2.358 284 E HA -0.078 4.319 4.350 0.078 0.000 0.195 284 E C 1.451 178.265 176.600 0.357 0.000 1.010 284 E CA 0.316 56.925 56.400 0.348 0.000 0.856 284 E CB 0.128 30.122 29.700 0.489 0.000 0.795 284 E HN 0.255 nan 8.360 nan 0.000 0.504 285 E N 0.659 120.963 120.200 0.173 0.000 2.481 285 E HA -0.012 4.384 4.350 0.078 0.000 0.195 285 E C 0.882 177.545 176.600 0.106 0.000 1.047 285 E CA 0.394 56.849 56.400 0.091 0.000 0.867 285 E CB 0.085 29.811 29.700 0.042 0.000 0.858 285 E HN 0.123 nan 8.360 nan 0.000 0.513 286 N N -0.274 118.503 118.700 0.128 0.000 2.235 286 N HA 0.153 4.939 4.740 0.078 0.000 0.231 286 N C -0.671 174.891 175.510 0.086 0.000 1.177 286 N CA -0.039 53.063 53.050 0.086 0.000 0.874 286 N CB 0.508 39.025 38.487 0.051 0.000 1.097 286 N HN 0.001 nan 8.380 nan 0.000 0.518 287 I N -0.153 120.506 120.570 0.148 0.000 2.603 287 I HA 0.190 4.407 4.170 0.078 0.000 0.300 287 I C -0.370 175.840 176.117 0.156 0.000 1.017 287 I CA -0.978 60.359 61.300 0.061 0.000 1.098 287 I CB 1.698 39.613 38.000 -0.142 0.000 1.279 287 I HN -0.105 nan 8.210 nan 0.000 0.437 288 D N 3.989 124.426 120.400 0.062 0.000 2.402 288 D HA 0.058 4.744 4.640 0.078 0.000 0.235 288 D C 0.327 176.697 176.300 0.117 0.000 1.226 288 D CA -0.065 54.000 54.000 0.110 0.000 0.918 288 D CB 0.409 41.240 40.800 0.053 0.000 1.043 288 D HN 0.349 nan 8.370 nan 0.000 0.506 289 W N 1.765 123.074 121.300 0.014 0.000 2.611 289 W HA -0.071 4.640 4.660 0.085 0.000 0.251 289 W C 2.426 178.958 176.519 0.023 0.000 1.265 289 W CA 1.088 58.447 57.345 0.023 0.000 1.295 289 W CB -0.294 29.187 29.460 0.035 0.000 1.129 289 W HN 0.471 nan 8.180 nan 0.000 0.630 290 T N -3.245 111.440 114.554 0.219 0.000 3.043 290 T HA -0.001 4.396 4.350 0.078 0.000 0.263 290 T C 1.514 176.254 174.700 0.066 0.000 1.094 290 T CA 0.653 62.842 62.100 0.148 0.000 1.127 290 T CB -0.001 68.984 68.868 0.195 0.000 0.905 290 T HN -0.096 nan 8.240 nan 0.000 0.490 291 K N 0.611 121.036 120.400 0.041 0.000 2.358 291 K HA 0.383 4.750 4.320 0.078 0.000 0.197 291 K C 0.571 177.162 176.600 -0.015 0.000 1.025 291 K CA -0.260 56.037 56.287 0.017 0.000 1.104 291 K CB 0.295 32.804 32.500 0.015 0.000 0.855 291 K HN 0.468 nan 8.250 nan 0.000 0.531 292 I N 2.429 122.966 120.570 -0.054 0.000 2.880 292 I HA -0.140 4.077 4.170 0.078 0.000 0.296 292 I C 0.632 176.730 176.117 -0.031 0.000 1.220 292 I CA 0.354 61.600 61.300 -0.089 0.000 1.435 292 I CB 0.207 38.110 38.000 -0.161 0.000 1.339 292 I HN -0.054 nan 8.210 nan 0.000 0.583 293 E N 7.953 128.148 120.200 -0.009 0.000 2.227 293 E HA 0.313 4.710 4.350 0.078 0.000 0.282 293 E C -2.308 174.323 176.600 0.051 0.000 1.015 293 E CA -1.889 54.542 56.400 0.052 0.000 0.823 293 E CB 0.734 30.467 29.700 0.054 0.000 1.081 293 E HN 0.170 nan 8.360 nan 0.000 0.396 294 P HA 0.037 nan 4.420 nan 0.000 0.264 294 P C -0.913 176.435 177.300 0.080 0.000 1.183 294 P CA 0.160 63.328 63.100 0.112 0.000 0.763 294 P CB 0.837 32.656 31.700 0.197 0.000 0.807 295 S N 1.313 117.056 115.700 0.072 0.000 2.611 295 S HA 0.693 5.210 4.470 0.078 0.000 0.268 295 S C -1.321 173.330 174.600 0.084 0.000 1.156 295 S CA -0.559 57.681 58.200 0.067 0.000 0.817 295 S CB 0.899 64.129 63.200 0.050 0.000 1.122 295 S HN 0.271 nan 8.310 nan 0.000 0.466 296 V N 0.847 120.814 119.914 0.088 0.000 3.007 296 V HA 0.714 4.881 4.120 0.078 0.000 0.311 296 V C -0.572 175.587 176.094 0.109 0.000 1.120 296 V CA -0.892 61.466 62.300 0.098 0.000 0.980 296 V CB 1.556 33.428 31.823 0.082 0.000 1.033 296 V HN 1.019 nan 8.190 nan 0.000 0.429 297 N N 1.721 120.485 118.700 0.108 0.000 2.725 297 N HA -0.191 4.596 4.740 0.078 0.000 0.251 297 N C -0.422 175.211 175.510 0.204 0.000 1.031 297 N CA 1.553 54.654 53.050 0.087 0.000 0.720 297 N CB -1.207 37.305 38.487 0.041 0.000 0.930 297 N HN 1.147 nan 8.380 nan 0.000 0.543 298 F N 0.000 119.964 119.950 0.023 0.000 2.286 298 F HA 0.000 4.547 4.527 0.034 0.000 0.279 298 F CA 0.000 58.008 58.000 0.014 0.000 1.383 298 F CB 0.000 39.004 39.000 0.007 0.000 1.145 298 F HN 0.000 nan 8.300 nan 0.000 0.574