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 2zct_1_F DATA FIRST_RESID 5 DATA SEQUENCE IPLIGERFPE MEVTTDHGVI KLPDHYVSQG KWFVLFSHPA DFTPVXTTEF DATA SEQUENCE VSFARRYEDF QRLGVDLIGL SVDSVFSHIK WKEWIERHIG VRIPFPIIAD DATA SEQUENCE PQGTVARRLG LLXXXXATHT VRGVFIVDAR GVIRTMLYYP MELGRLVDEI DATA SEQUENCE LRIVKALKLG DSLKRAVPAD WPNNEIIGEG LIVPPPTTED QARARMESGQ DATA SEQUENCE YRSLDWWFCW DTPASRDDVE EARRYLRRAA EKPAKLLYEE A 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.169 176.117 0.087 0.000 1.063 5 I CA 0.000 61.351 61.300 0.085 0.000 1.566 5 I CB 0.000 38.019 38.000 0.032 0.000 1.214 6 P HA 0.377 nan 4.420 nan 0.000 0.276 6 P C -0.426 176.951 177.300 0.130 0.000 1.230 6 P CA 0.370 63.505 63.100 0.059 0.000 0.776 6 P CB 1.460 33.132 31.700 -0.046 0.000 0.888 7 L N 3.140 124.411 121.223 0.080 0.000 2.421 7 L HA 0.403 4.743 4.340 -0.000 0.000 0.263 7 L C 1.277 178.200 176.870 0.089 0.000 1.122 7 L CA -1.449 53.441 54.840 0.084 0.000 0.804 7 L CB 0.316 42.402 42.059 0.046 0.000 1.150 7 L HN 0.377 nan 8.230 nan 0.000 0.457 8 I N -0.763 119.858 120.570 0.086 0.000 2.815 8 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 8 I C 1.193 177.335 176.117 0.041 0.000 1.209 8 I CA 0.494 61.836 61.300 0.069 0.000 1.431 8 I CB -0.046 37.990 38.000 0.059 0.000 1.351 8 I HN 0.867 nan 8.210 nan 0.000 0.585 9 G N 3.016 111.832 108.800 0.027 0.000 2.253 9 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.251 9 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.251 9 G C 0.075 174.980 174.900 0.008 0.000 0.998 9 G CA 0.168 45.274 45.100 0.010 0.000 0.621 9 G HN 0.819 nan 8.290 nan 0.000 0.524 10 E N 0.434 120.646 120.200 0.019 0.000 2.319 10 E HA 0.484 4.833 4.350 -0.000 0.000 0.268 10 E C 0.588 177.198 176.600 0.017 0.000 1.050 10 E CA -0.844 55.563 56.400 0.013 0.000 0.878 10 E CB 1.049 30.755 29.700 0.010 0.000 1.066 10 E HN 0.354 nan 8.360 nan 0.000 0.406 11 R N 1.741 122.249 120.500 0.013 0.000 2.570 11 R HA 0.013 4.353 4.340 -0.000 0.000 0.277 11 R C -0.586 175.749 176.300 0.057 0.000 1.039 11 R CA -0.211 55.912 56.100 0.038 0.000 1.065 11 R CB 0.249 30.569 30.300 0.033 0.000 0.964 11 R HN 0.446 nan 8.270 nan 0.000 0.428 12 F N 6.884 126.813 119.950 -0.036 0.000 2.602 12 F HA 0.139 4.666 4.527 -0.000 0.000 0.385 12 F C -1.703 174.082 175.800 -0.025 0.000 1.063 12 F CA -1.482 56.493 58.000 -0.041 0.000 1.233 12 F CB 0.450 39.459 39.000 0.015 0.000 1.067 12 F HN 0.528 nan 8.300 nan 0.000 0.564 13 P HA -0.069 nan 4.420 nan 0.000 0.264 13 P C -0.946 176.311 177.300 -0.071 0.000 1.183 13 P CA 0.120 63.048 63.100 -0.286 0.000 0.763 13 P CB 0.409 31.861 31.700 -0.414 0.000 0.807 14 E N 3.678 123.879 120.200 0.002 0.000 2.324 14 E HA 0.313 4.663 4.350 -0.000 0.000 0.271 14 E C -0.343 176.277 176.600 0.034 0.000 1.028 14 E CA -0.146 56.289 56.400 0.060 0.000 0.890 14 E CB 0.141 29.863 29.700 0.036 0.000 1.004 14 E HN 0.394 nan 8.360 nan 0.000 0.431 15 M N 1.853 121.494 119.600 0.069 0.000 2.490 15 M HA 0.410 4.890 4.480 -0.000 0.000 0.286 15 M C -1.486 174.834 176.300 0.033 0.000 1.185 15 M CA -0.870 54.454 55.300 0.040 0.000 0.912 15 M CB 1.939 34.562 32.600 0.038 0.000 1.744 15 M HN 0.139 nan 8.290 nan 0.000 0.494 16 E N 2.642 122.846 120.200 0.007 0.000 2.200 16 E HA 0.534 4.883 4.350 -0.000 0.000 0.283 16 E C -0.625 175.965 176.600 -0.016 0.000 1.015 16 E CA -0.711 55.681 56.400 -0.013 0.000 0.819 16 E CB 2.440 32.130 29.700 -0.017 0.000 1.081 16 E HN 0.601 nan 8.360 nan 0.000 0.397 17 V N 0.308 120.201 119.914 -0.034 0.000 2.769 17 V HA 0.540 4.660 4.120 -0.000 0.000 0.312 17 V C -0.088 175.971 176.094 -0.058 0.000 1.061 17 V CA -0.788 61.492 62.300 -0.034 0.000 0.931 17 V CB 1.971 33.780 31.823 -0.025 0.000 1.010 17 V HN 0.468 nan 8.190 nan 0.000 0.433 18 T N 3.662 118.187 114.554 -0.049 0.000 2.744 18 T HA 0.617 4.966 4.350 -0.000 0.000 0.291 18 T C 0.289 174.953 174.700 -0.059 0.000 0.957 18 T CA 0.218 62.281 62.100 -0.062 0.000 1.002 18 T CB 0.824 69.652 68.868 -0.066 0.000 0.919 18 T HN 1.247 nan 8.240 nan 0.000 0.468 19 T N -0.815 113.697 114.554 -0.071 0.000 2.940 19 T HA 0.374 4.724 4.350 -0.000 0.000 0.288 19 T C 0.785 175.461 174.700 -0.040 0.000 1.045 19 T CA -0.915 61.150 62.100 -0.059 0.000 1.018 19 T CB 1.394 70.190 68.868 -0.121 0.000 1.151 19 T HN 0.433 nan 8.240 nan 0.000 0.529 20 D N -0.984 119.409 120.400 -0.010 0.000 2.392 20 D HA -0.080 4.560 4.640 -0.000 0.000 0.228 20 D C 0.953 177.350 176.300 0.162 0.000 1.003 20 D CA 0.813 54.835 54.000 0.037 0.000 0.917 20 D CB -0.670 40.174 40.800 0.074 0.000 0.890 20 D HN 0.865 nan 8.370 nan 0.000 0.532 21 H N -1.036 117.995 119.070 -0.066 0.000 2.652 21 H HA 0.446 5.002 4.556 -0.000 0.000 0.274 21 H C 0.913 176.194 175.328 -0.080 0.000 1.021 21 H CA -0.261 55.746 56.048 -0.069 0.000 1.187 21 H CB 0.981 30.700 29.762 -0.071 0.000 1.505 21 H HN 0.293 nan 8.280 nan 0.000 0.530 22 G N 0.558 109.374 108.800 0.027 0.000 2.353 22 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.615 22 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.615 22 G C -1.282 173.572 174.900 -0.076 0.000 1.280 22 G CA -0.820 44.261 45.100 -0.031 0.000 1.000 22 G HN 0.035 nan 8.290 nan 0.000 0.516 23 V N 1.118 120.984 119.914 -0.079 0.000 2.498 23 V HA 0.631 4.751 4.120 -0.000 0.000 0.279 23 V C 0.966 176.977 176.094 -0.138 0.000 1.048 23 V CA 0.562 62.807 62.300 -0.092 0.000 0.967 23 V CB 0.575 32.362 31.823 -0.061 0.000 0.988 23 V HN 1.084 nan 8.190 nan 0.000 0.473 24 I N 1.677 122.143 120.570 -0.173 0.000 3.074 24 I HA 0.699 4.869 4.170 -0.000 0.000 0.310 24 I C -0.806 175.220 176.117 -0.152 0.000 1.153 24 I CA -1.251 59.903 61.300 -0.244 0.000 0.993 24 I CB 2.349 40.015 38.000 -0.557 0.000 1.237 24 I HN 0.424 nan 8.210 nan 0.000 0.443 25 K N 3.743 124.074 120.400 -0.115 0.000 2.265 25 K HA 0.652 4.972 4.320 -0.000 0.000 0.267 25 K C -1.509 175.064 176.600 -0.046 0.000 0.994 25 K CA -0.528 55.730 56.287 -0.049 0.000 0.860 25 K CB 1.199 33.690 32.500 -0.015 0.000 1.099 25 K HN 0.649 nan 8.250 nan 0.000 0.448 26 L N 6.484 127.706 121.223 -0.002 0.000 2.322 26 L HA 0.443 4.783 4.340 -0.000 0.000 0.279 26 L C -1.517 175.469 176.870 0.195 0.000 1.036 26 L CA -2.074 52.783 54.840 0.028 0.000 0.807 26 L CB 1.718 43.794 42.059 0.029 0.000 1.226 26 L HN 0.619 nan 8.230 nan 0.000 0.433 27 P HA 0.016 nan 4.420 nan 0.000 0.249 27 P C 0.248 177.618 177.300 0.117 0.000 1.229 27 P CA 0.237 63.447 63.100 0.184 0.000 0.788 27 P CB 0.340 32.242 31.700 0.337 0.000 1.072 28 D N -0.084 120.357 120.400 0.068 0.000 2.149 28 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 28 D C 1.875 178.151 176.300 -0.040 0.000 1.001 28 D CA 1.448 55.462 54.000 0.023 0.000 0.849 28 D CB -1.158 39.650 40.800 0.014 0.000 0.939 28 D HN 0.325 nan 8.370 nan 0.000 0.449 29 H N -1.198 117.734 119.070 -0.230 0.000 2.390 29 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 29 H C 1.523 176.567 175.328 -0.474 0.000 1.106 29 H CA 1.733 57.532 56.048 -0.416 0.000 1.297 29 H CB -0.161 29.203 29.762 -0.662 0.000 1.375 29 H HN 0.322 nan 8.280 nan 0.000 0.509 30 Y N -1.654 118.594 120.300 -0.086 0.000 2.301 30 Y HA -0.045 4.505 4.550 -0.000 0.000 0.295 30 Y C 2.705 178.607 175.900 0.004 0.000 1.119 30 Y CA 0.687 58.759 58.100 -0.045 0.000 1.162 30 Y CB -0.225 38.247 38.460 0.020 0.000 1.046 30 Y HN 0.007 nan 8.280 nan 0.000 0.538 31 V N -0.555 119.448 119.914 0.147 0.000 2.282 31 V HA -0.344 3.775 4.120 -0.000 0.000 0.249 31 V C 2.263 178.374 176.094 0.027 0.000 1.057 31 V CA 2.265 64.616 62.300 0.085 0.000 1.032 31 V CB -0.927 30.936 31.823 0.067 0.000 0.645 31 V HN 0.361 nan 8.190 nan 0.000 0.447 32 S N -0.757 114.925 115.700 -0.029 0.000 2.402 32 S HA -0.282 4.188 4.470 -0.000 0.000 0.233 32 S C 1.803 176.369 174.600 -0.056 0.000 1.030 32 S CA 1.630 59.792 58.200 -0.062 0.000 1.003 32 S CB -0.302 62.821 63.200 -0.129 0.000 0.813 32 S HN 0.733 nan 8.310 nan 0.000 0.477 33 Q N -0.527 119.241 119.800 -0.053 0.000 2.319 33 Q HA 0.278 4.618 4.340 -0.000 0.000 0.202 33 Q C 1.201 177.230 176.000 0.049 0.000 0.896 33 Q CA 0.275 56.065 55.803 -0.022 0.000 0.942 33 Q CB 0.468 29.182 28.738 -0.041 0.000 1.083 33 Q HN 0.564 nan 8.270 nan 0.000 0.510 34 G N 1.894 110.736 108.800 0.070 0.000 2.179 34 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 34 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 34 G C -0.121 174.889 174.900 0.184 0.000 1.010 34 G CA 0.212 45.377 45.100 0.108 0.000 0.736 34 G HN 0.055 nan 8.290 nan 0.000 0.513 35 K N -0.770 119.762 120.400 0.221 0.000 2.138 35 K HA 0.425 4.745 4.320 -0.000 0.000 0.263 35 K C 0.122 176.951 176.600 0.382 0.000 0.965 35 K CA -0.784 55.693 56.287 0.318 0.000 0.868 35 K CB 1.099 33.796 32.500 0.328 0.000 1.083 35 K HN 0.160 nan 8.250 nan 0.000 0.443 36 W N 2.787 124.149 121.300 0.103 0.000 2.129 36 W HA 0.260 4.919 4.660 -0.000 0.000 0.349 36 W C 0.481 177.026 176.519 0.044 0.000 1.279 36 W CA -0.046 57.321 57.345 0.037 0.000 1.306 36 W CB 0.114 29.573 29.460 -0.002 0.000 1.140 36 W HN 0.478 nan 8.180 nan 0.000 0.613 37 F N -1.131 118.800 119.950 -0.032 0.000 2.613 37 F HA 0.759 5.286 4.527 -0.000 0.000 0.310 37 F C -1.508 174.185 175.800 -0.178 0.000 1.085 37 F CA -1.685 56.137 58.000 -0.297 0.000 0.945 37 F CB 0.704 39.171 39.000 -0.887 0.000 1.298 37 F HN -0.063 nan 8.300 nan 0.000 0.455 38 V N 3.688 123.561 119.914 -0.069 0.000 2.357 38 V HA 0.413 4.532 4.120 -0.000 0.000 0.284 38 V C -0.599 175.470 176.094 -0.042 0.000 1.018 38 V CA -0.646 61.618 62.300 -0.060 0.000 0.841 38 V CB 1.483 33.279 31.823 -0.046 0.000 0.991 38 V HN 0.860 nan 8.190 nan 0.000 0.437 39 L N 7.212 128.448 121.223 0.022 0.000 2.282 39 L HA 0.730 5.069 4.340 -0.000 0.000 0.288 39 L C -1.009 175.872 176.870 0.019 0.000 1.033 39 L CA -0.318 54.482 54.840 -0.066 0.000 0.807 39 L CB 0.764 42.902 42.059 0.132 0.000 1.209 39 L HN 0.667 nan 8.230 nan 0.000 0.423 40 F N 1.793 121.665 119.950 -0.129 0.000 2.540 40 F HA 0.747 5.274 4.527 -0.000 0.000 0.317 40 F C -0.355 175.402 175.800 -0.071 0.000 1.104 40 F CA -0.770 57.162 58.000 -0.114 0.000 0.913 40 F CB 1.404 40.304 39.000 -0.168 0.000 1.170 40 F HN 0.219 nan 8.300 nan 0.000 0.450 41 S N 1.597 117.252 115.700 -0.076 0.000 2.578 41 S HA 0.608 5.078 4.470 -0.000 0.000 0.301 41 S C -1.250 173.070 174.600 -0.467 0.000 1.091 41 S CA -0.700 57.440 58.200 -0.101 0.000 1.032 41 S CB 1.096 64.330 63.200 0.057 0.000 1.064 41 S HN 0.671 nan 8.310 nan 0.000 0.508 42 H N 0.338 119.551 119.070 0.238 0.000 2.954 42 H HA 0.248 4.804 4.556 -0.000 0.000 0.361 42 H C -2.398 173.028 175.328 0.164 0.000 1.122 42 H CA -1.593 54.591 56.048 0.226 0.000 1.217 42 H CB 1.751 31.694 29.762 0.303 0.000 1.776 42 H HN 0.253 nan 8.280 nan 0.000 0.533 43 P HA -0.014 nan 4.420 nan 0.000 0.218 43 P C -0.133 177.229 177.300 0.102 0.000 1.149 43 P CA 1.237 64.424 63.100 0.144 0.000 0.817 43 P CB 0.713 32.502 31.700 0.147 0.000 0.785 44 A N -1.860 121.001 122.820 0.068 0.000 2.586 44 A HA 0.435 4.755 4.320 -0.000 0.000 0.291 44 A C -1.536 175.863 177.584 -0.308 0.000 1.062 44 A CA -0.705 51.306 52.037 -0.043 0.000 0.666 44 A CB 0.294 19.260 19.000 -0.057 0.000 1.281 44 A HN -0.232 nan 8.150 nan 0.000 0.421 45 D N -0.377 119.760 120.400 -0.439 0.000 2.358 45 D HA 0.550 5.190 4.640 -0.000 0.000 0.244 45 D C 0.188 175.764 176.300 -1.207 0.000 1.163 45 D CA 0.409 53.660 54.000 -1.247 0.000 0.945 45 D CB -0.129 40.315 40.800 -0.594 0.000 1.152 45 D HN 0.562 nan 8.370 nan 0.000 0.451 46 F N -1.446 117.262 119.950 -2.070 0.000 3.074 46 F HA -0.238 4.288 4.527 -0.000 0.000 0.287 46 F C 0.388 175.777 175.800 -0.684 0.000 0.932 46 F CA 0.457 57.772 58.000 -1.141 0.000 0.995 46 F CB -2.003 36.586 39.000 -0.684 0.000 0.966 46 F HN 0.174 nan 8.300 nan 0.000 0.721 47 T N -2.310 111.925 114.554 -0.532 0.000 2.829 47 T HA 0.535 4.885 4.350 -0.000 0.000 0.280 47 T C -1.253 173.408 174.700 -0.064 0.000 0.999 47 T CA -1.671 60.300 62.100 -0.215 0.000 0.983 47 T CB 2.717 71.488 68.868 -0.163 0.000 0.968 47 T HN -0.139 nan 8.240 nan 0.000 0.446 48 P HA 0.032 nan 4.420 nan 0.000 0.217 48 P C 0.977 178.310 177.300 0.055 0.000 1.154 48 P CA 0.231 63.345 63.100 0.023 0.000 0.841 48 P CB -0.079 31.630 31.700 0.015 0.000 0.788 52 T N 1.538 116.146 114.554 0.091 0.000 2.759 52 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 52 T C 1.528 176.288 174.700 0.101 0.000 1.042 52 T CA 2.000 64.159 62.100 0.099 0.000 1.140 52 T CB -0.364 68.548 68.868 0.073 0.000 0.864 52 T HN 0.498 nan 8.240 nan 0.000 0.455 53 E N 0.132 120.406 120.200 0.123 0.000 2.072 53 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 53 E C 1.923 178.753 176.600 0.384 0.000 0.985 53 E CA 0.846 57.343 56.400 0.163 0.000 0.801 53 E CB -0.241 29.620 29.700 0.269 0.000 0.750 53 E HN 0.422 nan 8.360 nan 0.000 0.452 54 F N 0.609 120.649 119.950 0.150 0.000 2.126 54 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 54 F C 2.282 178.214 175.800 0.220 0.000 1.096 54 F CA 0.669 58.817 58.000 0.245 0.000 1.255 54 F CB -0.936 38.032 39.000 -0.053 0.000 0.997 54 F HN -0.106 nan 8.300 nan 0.000 0.479 55 V N -1.318 118.781 119.914 0.308 0.000 2.358 55 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 55 V C 2.558 178.745 176.094 0.154 0.000 1.047 55 V CA 1.808 64.222 62.300 0.191 0.000 1.035 55 V CB -0.833 31.078 31.823 0.146 0.000 0.658 55 V HN 0.379 nan 8.190 nan 0.000 0.452 56 S N -0.436 115.322 115.700 0.096 0.000 2.353 56 S HA -0.213 4.257 4.470 -0.000 0.000 0.222 56 S C 1.907 176.509 174.600 0.003 0.000 1.035 56 S CA 1.939 60.128 58.200 -0.018 0.000 1.025 56 S CB -0.451 62.651 63.200 -0.163 0.000 0.902 56 S HN 0.515 nan 8.310 nan 0.000 0.440 57 F N 1.737 121.700 119.950 0.022 0.000 2.095 57 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 57 F C 2.693 178.613 175.800 0.200 0.000 1.104 57 F CA 1.081 59.071 58.000 -0.017 0.000 1.232 57 F CB -0.668 38.073 39.000 -0.432 0.000 0.987 57 F HN 0.304 nan 8.300 nan 0.000 0.475 58 A N 0.182 123.277 122.820 0.458 0.000 1.908 58 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 58 A C 2.186 179.928 177.584 0.263 0.000 1.181 58 A CA 1.600 53.833 52.037 0.327 0.000 0.627 58 A CB -0.663 18.425 19.000 0.147 0.000 0.818 58 A HN 0.325 nan 8.150 nan 0.000 0.445 59 R N -1.023 119.598 120.500 0.202 0.000 2.189 59 R HA 0.001 4.341 4.340 -0.000 0.000 0.223 59 R C 1.438 177.849 176.300 0.184 0.000 1.092 59 R CA 1.097 57.291 56.100 0.155 0.000 0.989 59 R CB -0.113 30.247 30.300 0.100 0.000 0.876 59 R HN 0.434 nan 8.270 nan 0.000 0.457 60 R N -0.876 119.774 120.500 0.250 0.000 2.393 60 R HA 0.034 4.374 4.340 -0.000 0.000 0.244 60 R C 1.014 177.569 176.300 0.424 0.000 0.920 60 R CA -0.161 56.092 56.100 0.255 0.000 1.076 60 R CB 0.099 30.526 30.300 0.212 0.000 1.119 60 R HN 0.165 nan 8.270 nan 0.000 0.524 61 Y N 1.782 122.266 120.300 0.307 0.000 2.128 61 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 61 Y C 2.031 178.089 175.900 0.262 0.000 1.154 61 Y CA 1.845 60.137 58.100 0.321 0.000 1.149 61 Y CB 0.156 38.759 38.460 0.239 0.000 0.976 61 Y HN -0.043 nan 8.280 nan 0.000 0.505 62 E N 0.318 120.626 120.200 0.181 0.000 2.110 62 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 62 E C 1.764 178.369 176.600 0.009 0.000 0.988 62 E CA 1.551 57.977 56.400 0.044 0.000 0.804 62 E CB -0.352 29.406 29.700 0.096 0.000 0.745 62 E HN 0.505 nan 8.360 nan 0.000 0.458 63 D N -0.925 119.491 120.400 0.027 0.000 2.117 63 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 63 D C 1.674 177.887 176.300 -0.146 0.000 0.982 63 D CA 0.757 54.725 54.000 -0.054 0.000 0.828 63 D CB -0.300 40.438 40.800 -0.104 0.000 0.967 63 D HN 0.228 nan 8.370 nan 0.000 0.464 64 F N 1.138 121.041 119.950 -0.077 0.000 2.134 64 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 64 F C 2.651 178.366 175.800 -0.141 0.000 1.097 64 F CA 0.826 58.762 58.000 -0.108 0.000 1.264 64 F CB -0.095 38.861 39.000 -0.074 0.000 1.001 64 F HN -0.126 nan 8.300 nan 0.000 0.479 65 Q N 0.132 119.904 119.800 -0.046 0.000 2.084 65 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 65 Q C 2.304 178.281 176.000 -0.039 0.000 0.978 65 Q CA 1.376 57.111 55.803 -0.114 0.000 0.844 65 Q CB -0.632 27.950 28.738 -0.260 0.000 0.898 65 Q HN 0.399 nan 8.270 nan 0.000 0.426 66 R N 0.350 120.830 120.500 -0.033 0.000 2.127 66 R HA -0.064 4.276 4.340 -0.000 0.000 0.238 66 R C 2.126 178.414 176.300 -0.021 0.000 1.134 66 R CA 0.787 56.877 56.100 -0.017 0.000 0.975 66 R CB -0.100 30.194 30.300 -0.010 0.000 0.865 66 R HN 0.194 nan 8.270 nan 0.000 0.447 67 L N -0.674 120.527 121.223 -0.037 0.000 2.554 67 L HA 0.157 4.497 4.340 -0.000 0.000 0.226 67 L C 0.865 177.692 176.870 -0.070 0.000 1.137 67 L CA 0.532 55.328 54.840 -0.073 0.000 0.863 67 L CB 0.293 42.277 42.059 -0.126 0.000 0.985 67 L HN 0.566 nan 8.230 nan 0.000 0.451 68 G N 0.700 109.497 108.800 -0.006 0.000 2.212 68 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.255 68 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.255 68 G C -0.274 174.692 174.900 0.109 0.000 1.062 68 G CA 0.053 45.183 45.100 0.049 0.000 0.815 68 G HN 0.105 nan 8.290 nan 0.000 0.497 69 V N 0.388 120.369 119.914 0.112 0.000 2.483 69 V HA 0.523 4.643 4.120 -0.000 0.000 0.297 69 V C -0.337 175.831 176.094 0.124 0.000 1.027 69 V CA -1.141 61.268 62.300 0.181 0.000 0.855 69 V CB 1.890 33.863 31.823 0.250 0.000 0.995 69 V HN 0.269 nan 8.190 nan 0.000 0.424 70 D N 3.182 123.630 120.400 0.080 0.000 2.332 70 D HA 0.684 5.324 4.640 -0.000 0.000 0.252 70 D C -0.498 175.717 176.300 -0.143 0.000 1.050 70 D CA -0.191 53.820 54.000 0.018 0.000 0.970 70 D CB 2.148 43.010 40.800 0.104 0.000 1.141 70 D HN 0.304 nan 8.370 nan 0.000 0.485 71 L N 1.210 122.348 121.223 -0.142 0.000 2.354 71 L HA 0.631 4.971 4.340 -0.000 0.000 0.269 71 L C -0.416 176.229 176.870 -0.375 0.000 1.005 71 L CA -0.849 53.788 54.840 -0.338 0.000 0.819 71 L CB 2.313 44.073 42.059 -0.498 0.000 1.311 71 L HN 0.218 nan 8.230 nan 0.000 0.423 72 I N 0.855 121.031 120.570 -0.657 0.000 2.627 72 I HA 0.552 4.722 4.170 -0.000 0.000 0.288 72 I C -0.231 175.166 176.117 -1.201 0.000 1.202 72 I CA -0.145 60.762 61.300 -0.656 0.000 1.050 72 I CB 1.828 39.585 38.000 -0.405 0.000 1.264 72 I HN 0.630 nan 8.210 nan 0.000 0.429 73 G N 5.939 114.104 108.800 -1.058 0.000 2.522 73 G HA2 0.632 4.592 3.960 -0.000 0.000 0.304 73 G HA3 0.632 4.592 3.960 -0.000 0.000 0.304 73 G C -1.598 173.086 174.900 -0.360 0.000 1.210 73 G CA -0.521 43.974 45.100 -1.008 0.000 0.960 73 G HN 0.585 nan 8.290 nan 0.000 0.497 74 L N -0.152 121.039 121.223 -0.053 0.000 2.505 74 L HA 0.752 5.092 4.340 -0.000 0.000 0.266 74 L C -0.536 176.488 176.870 0.257 0.000 0.954 74 L CA -0.487 54.403 54.840 0.082 0.000 0.852 74 L CB 2.145 44.243 42.059 0.066 0.000 1.282 74 L HN 0.607 nan 8.230 nan 0.000 0.403 75 S N 2.983 118.846 115.700 0.271 0.000 2.546 75 S HA 0.677 5.147 4.470 -0.000 0.000 0.274 75 S C -0.990 173.811 174.600 0.336 0.000 1.121 75 S CA -0.548 57.854 58.200 0.337 0.000 0.887 75 S CB 1.746 65.164 63.200 0.364 0.000 1.094 75 S HN 0.500 nan 8.310 nan 0.000 0.474 76 V N 4.856 124.909 119.914 0.232 0.000 2.149 76 V HA 0.399 4.518 4.120 -0.000 0.000 0.245 76 V C -0.175 176.007 176.094 0.147 0.000 1.349 76 V CA 0.223 62.618 62.300 0.158 0.000 1.289 76 V CB -1.047 30.835 31.823 0.099 0.000 1.401 76 V HN 0.717 nan 8.190 nan 0.000 0.501 77 D N 0.413 120.920 120.400 0.179 0.000 2.665 77 D HA 0.319 4.959 4.640 -0.000 0.000 0.287 77 D C -0.299 175.884 176.300 -0.195 0.000 1.266 77 D CA -0.305 53.736 54.000 0.068 0.000 0.830 77 D CB 2.380 43.276 40.800 0.160 0.000 1.356 77 D HN 0.424 nan 8.370 nan 0.000 0.437 78 S N -0.819 114.768 115.700 -0.188 0.000 2.614 78 S HA 0.143 4.613 4.470 -0.000 0.000 0.265 78 S C 1.321 175.575 174.600 -0.577 0.000 1.303 78 S CA -0.540 57.498 58.200 -0.271 0.000 1.000 78 S CB 1.389 64.592 63.200 0.006 0.000 0.935 78 S HN 0.313 nan 8.310 nan 0.000 0.551 79 V N 1.495 121.054 119.914 -0.592 0.000 2.392 79 V HA -0.133 3.987 4.120 -0.000 0.000 0.249 79 V C 1.731 177.594 176.094 -0.384 0.000 1.059 79 V CA 1.951 63.920 62.300 -0.553 0.000 1.051 79 V CB -1.156 30.323 31.823 -0.573 0.000 0.658 79 V HN 0.845 nan 8.190 nan 0.000 0.455 80 F N 0.237 120.183 119.950 -0.007 0.000 2.146 80 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 80 F C 2.910 178.787 175.800 0.128 0.000 1.096 80 F CA 1.612 59.649 58.000 0.062 0.000 1.275 80 F CB -1.181 37.849 39.000 0.050 0.000 1.008 80 F HN 0.187 nan 8.300 nan 0.000 0.480 81 S N -0.599 115.265 115.700 0.273 0.000 2.370 81 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 81 S C 2.048 176.873 174.600 0.375 0.000 1.033 81 S CA 1.506 59.901 58.200 0.325 0.000 1.011 81 S CB -0.450 62.903 63.200 0.254 0.000 0.852 81 S HN 0.358 nan 8.310 nan 0.000 0.457 82 H N 1.397 120.585 119.070 0.196 0.000 2.319 82 H HA 0.025 4.581 4.556 -0.000 0.000 0.299 82 H C 2.121 177.554 175.328 0.176 0.000 1.092 82 H CA 1.665 57.843 56.048 0.216 0.000 1.302 82 H CB -0.775 29.062 29.762 0.125 0.000 1.373 82 H HN 0.441 nan 8.280 nan 0.000 0.497 83 I N 0.378 121.112 120.570 0.273 0.000 2.226 83 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 83 I C 2.209 178.471 176.117 0.240 0.000 1.100 83 I CA 1.019 62.439 61.300 0.201 0.000 1.374 83 I CB -0.137 37.964 38.000 0.169 0.000 1.057 83 I HN 0.089 nan 8.210 nan 0.000 0.413 84 K N 0.017 120.609 120.400 0.320 0.000 2.097 84 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 84 K C 1.782 178.668 176.600 0.476 0.000 1.049 84 K CA 1.246 57.784 56.287 0.418 0.000 0.933 84 K CB -0.684 32.126 32.500 0.517 0.000 0.717 84 K HN 0.415 nan 8.250 nan 0.000 0.442 85 W N 2.716 123.982 121.300 -0.056 0.000 2.355 85 W HA -0.149 4.511 4.660 -0.000 0.000 0.309 85 W C 1.710 178.230 176.519 0.001 0.000 1.206 85 W CA 1.346 58.400 57.345 -0.486 0.000 1.284 85 W CB -0.363 28.651 29.460 -0.744 0.000 1.145 85 W HN 0.025 nan 8.180 nan 0.000 0.502 86 K N -0.105 120.356 120.400 0.102 0.000 2.057 86 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 86 K C 1.942 178.599 176.600 0.095 0.000 1.049 86 K CA 1.877 58.157 56.287 -0.013 0.000 0.931 86 K CB -0.390 32.068 32.500 -0.070 0.000 0.714 86 K HN 0.204 nan 8.250 nan 0.000 0.440 87 E N -0.208 120.098 120.200 0.177 0.000 2.085 87 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 87 E C 1.742 178.494 176.600 0.253 0.000 0.994 87 E CA 1.269 57.777 56.400 0.181 0.000 0.801 87 E CB -0.160 29.665 29.700 0.209 0.000 0.743 87 E HN 0.412 nan 8.360 nan 0.000 0.453 88 W N 1.434 122.890 121.300 0.260 0.000 2.358 88 W HA -0.181 4.479 4.660 -0.000 0.000 0.303 88 W C 1.856 178.565 176.519 0.316 0.000 1.208 88 W CA 1.463 59.046 57.345 0.397 0.000 1.274 88 W CB -0.139 29.650 29.460 0.549 0.000 1.138 88 W HN -0.050 nan 8.180 nan 0.000 0.515 89 I N 0.263 121.129 120.570 0.494 0.000 2.179 89 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 89 I C 2.443 178.563 176.117 0.006 0.000 1.088 89 I CA 2.011 63.472 61.300 0.268 0.000 1.357 89 I CB -0.811 37.305 38.000 0.193 0.000 1.051 89 I HN 0.074 nan 8.210 nan 0.000 0.409 90 E N 1.134 121.327 120.200 -0.011 0.000 2.077 90 E HA -0.279 4.070 4.350 -0.000 0.000 0.193 90 E C 2.378 178.894 176.600 -0.140 0.000 0.989 90 E CA 1.205 57.564 56.400 -0.068 0.000 0.800 90 E CB 0.019 29.686 29.700 -0.055 0.000 0.746 90 E HN 0.269 nan 8.360 nan 0.000 0.452 91 R N -0.745 119.632 120.500 -0.205 0.000 2.066 91 R HA -0.137 4.202 4.340 -0.000 0.000 0.232 91 R C 2.215 178.183 176.300 -0.552 0.000 1.131 91 R CA 1.781 57.650 56.100 -0.385 0.000 0.955 91 R CB -0.076 29.932 30.300 -0.487 0.000 0.851 91 R HN 0.361 nan 8.270 nan 0.000 0.432 92 H N -1.026 117.733 119.070 -0.519 0.000 2.451 92 H HA 0.098 4.654 4.556 -0.000 0.000 0.294 92 H C 1.953 177.067 175.328 -0.357 0.000 1.028 92 H CA 1.119 56.815 56.048 -0.587 0.000 1.349 92 H CB 0.453 29.495 29.762 -1.200 0.000 1.444 92 H HN 0.235 nan 8.280 nan 0.000 0.538 93 I N -0.374 120.094 120.570 -0.169 0.000 3.462 93 I HA 0.083 4.253 4.170 -0.000 0.000 0.290 93 I C 1.357 177.447 176.117 -0.044 0.000 1.236 93 I CA 0.593 61.870 61.300 -0.038 0.000 1.418 93 I CB 0.486 38.524 38.000 0.064 0.000 1.102 93 I HN 0.265 nan 8.210 nan 0.000 0.441 94 G N 1.952 110.702 108.800 -0.083 0.000 2.160 94 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.244 94 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.244 94 G C -0.009 174.866 174.900 -0.040 0.000 1.022 94 G CA 0.033 45.090 45.100 -0.071 0.000 0.741 94 G HN 0.186 nan 8.290 nan 0.000 0.508 95 V N 0.585 120.482 119.914 -0.029 0.000 2.444 95 V HA 0.519 4.639 4.120 -0.000 0.000 0.294 95 V C 0.731 176.796 176.094 -0.048 0.000 1.022 95 V CA -1.000 61.289 62.300 -0.018 0.000 0.850 95 V CB 1.698 33.532 31.823 0.018 0.000 0.992 95 V HN 0.452 nan 8.190 nan 0.000 0.426 96 R N 4.605 125.062 120.500 -0.071 0.000 2.390 96 R HA 0.422 4.761 4.340 -0.000 0.000 0.291 96 R C -0.810 175.376 176.300 -0.190 0.000 1.070 96 R CA -0.612 55.419 56.100 -0.115 0.000 1.014 96 R CB 0.676 30.911 30.300 -0.109 0.000 1.007 96 R HN 0.514 nan 8.270 nan 0.000 0.466 97 I N 8.077 128.477 120.570 -0.283 0.000 2.301 97 I HA 0.186 4.356 4.170 -0.000 0.000 0.292 97 I C -1.466 174.277 176.117 -0.622 0.000 1.046 97 I CA -2.660 58.313 61.300 -0.543 0.000 1.282 97 I CB 1.230 38.812 38.000 -0.697 0.000 1.409 97 I HN 0.599 nan 8.210 nan 0.000 0.484 98 P HA 0.043 nan 4.420 nan 0.000 0.245 98 P C -0.004 177.112 177.300 -0.307 0.000 1.203 98 P CA 0.471 63.267 63.100 -0.506 0.000 0.792 98 P CB 0.144 31.326 31.700 -0.864 0.000 0.997 99 F N 0.407 120.214 119.950 -0.238 0.000 2.432 99 F HA 0.772 5.299 4.527 -0.000 0.000 0.329 99 F C -2.615 172.892 175.800 -0.489 0.000 1.076 99 F CA -3.966 53.904 58.000 -0.217 0.000 1.018 99 F CB -0.625 38.267 39.000 -0.180 0.000 1.201 99 F HN -0.318 nan 8.300 nan 0.000 0.489 100 P HA 0.303 nan 4.420 nan 0.000 0.272 100 P C -0.775 176.320 177.300 -0.342 0.000 1.223 100 P CA 0.010 62.641 63.100 -0.781 0.000 0.784 100 P CB 1.507 32.842 31.700 -0.607 0.000 0.923 101 I N 2.058 122.453 120.570 -0.292 0.000 2.466 101 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 101 I C 0.563 176.659 176.117 -0.036 0.000 1.026 101 I CA -1.129 60.046 61.300 -0.209 0.000 1.078 101 I CB 1.612 39.430 38.000 -0.303 0.000 1.249 101 I HN 0.155 nan 8.210 nan 0.000 0.429 102 I N 5.317 125.869 120.570 -0.030 0.000 2.598 102 I HA 0.120 4.289 4.170 -0.000 0.000 0.284 102 I C 0.884 177.159 176.117 0.264 0.000 1.140 102 I CA 0.209 61.545 61.300 0.060 0.000 1.420 102 I CB 0.684 38.695 38.000 0.018 0.000 1.387 102 I HN 0.641 nan 8.210 nan 0.000 0.553 103 A N 5.018 127.940 122.820 0.169 0.000 2.347 103 A HA 0.242 4.562 4.320 -0.000 0.000 0.287 103 A C -0.014 177.595 177.584 0.041 0.000 1.199 103 A CA -0.211 51.849 52.037 0.039 0.000 0.851 103 A CB 0.066 18.937 19.000 -0.215 0.000 1.118 103 A HN 0.726 nan 8.150 nan 0.000 0.525 104 D N 3.174 123.627 120.400 0.088 0.000 2.886 104 D HA 0.276 4.916 4.640 -0.000 0.000 0.355 104 D C -2.554 173.775 176.300 0.048 0.000 1.274 104 D CA -1.464 52.576 54.000 0.068 0.000 0.836 104 D CB 0.825 41.685 40.800 0.100 0.000 1.109 104 D HN 0.329 nan 8.370 nan 0.000 0.488 105 P HA 0.108 nan 4.420 nan 0.000 0.275 105 P C 0.135 177.445 177.300 0.017 0.000 1.228 105 P CA 0.240 63.350 63.100 0.016 0.000 0.786 105 P CB 1.543 33.245 31.700 0.003 0.000 0.927 106 Q N 1.127 120.938 119.800 0.018 0.000 2.511 106 Q HA -0.196 4.144 4.340 -0.000 0.000 0.151 106 Q C 1.060 177.071 176.000 0.018 0.000 0.589 106 Q CA 1.208 57.020 55.803 0.015 0.000 1.260 106 Q CB -2.354 26.390 28.738 0.011 0.000 1.087 106 Q HN 0.924 nan 8.270 nan 0.000 1.060 107 G N -0.183 108.634 108.800 0.028 0.000 2.179 107 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.257 107 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.257 107 G C 0.536 175.454 174.900 0.030 0.000 1.010 107 G CA 1.387 46.509 45.100 0.036 0.000 0.736 107 G HN 0.390 nan 8.290 nan 0.000 0.513 108 T N -0.214 114.353 114.554 0.022 0.000 2.708 108 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 108 T C 2.570 177.277 174.700 0.011 0.000 1.037 108 T CA 1.743 63.851 62.100 0.012 0.000 1.146 108 T CB -0.119 68.753 68.868 0.007 0.000 0.865 108 T HN 0.313 nan 8.240 nan 0.000 0.435 109 V N 1.644 121.571 119.914 0.021 0.000 2.323 109 V HA -0.098 4.022 4.120 -0.000 0.000 0.244 109 V C 2.930 179.042 176.094 0.028 0.000 1.041 109 V CA 1.504 63.816 62.300 0.020 0.000 1.025 109 V CB -1.295 30.551 31.823 0.040 0.000 0.656 109 V HN 0.517 nan 8.190 nan 0.000 0.451 110 A N 0.020 122.875 122.820 0.058 0.000 1.892 110 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 110 A C 2.389 180.011 177.584 0.064 0.000 1.188 110 A CA 2.244 54.331 52.037 0.083 0.000 0.631 110 A CB -0.573 18.481 19.000 0.090 0.000 0.822 110 A HN 0.497 nan 8.150 nan 0.000 0.447 111 R N -1.537 118.985 120.500 0.037 0.000 2.075 111 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 111 R C 2.450 178.753 176.300 0.004 0.000 1.126 111 R CA 1.464 57.578 56.100 0.023 0.000 0.963 111 R CB -0.244 30.064 30.300 0.013 0.000 0.858 111 R HN 0.448 nan 8.270 nan 0.000 0.435 112 R N 1.177 121.665 120.500 -0.019 0.000 2.120 112 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 112 R C 1.634 177.879 176.300 -0.092 0.000 1.123 112 R CA 1.361 57.425 56.100 -0.060 0.000 0.975 112 R CB -0.368 29.883 30.300 -0.082 0.000 0.866 112 R HN 0.211 nan 8.270 nan 0.000 0.446 113 L N -0.964 120.218 121.223 -0.069 0.000 2.591 113 L HA 0.270 4.609 4.340 -0.000 0.000 0.228 113 L C 0.994 177.933 176.870 0.115 0.000 1.133 113 L CA 0.448 55.248 54.840 -0.066 0.000 0.880 113 L CB 0.075 42.082 42.059 -0.087 0.000 1.033 113 L HN 0.561 nan 8.230 nan 0.000 0.450 114 G N 0.332 109.181 108.800 0.082 0.000 2.136 114 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.242 114 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.242 114 G C 0.603 175.578 174.900 0.126 0.000 0.989 114 G CA 0.200 45.355 45.100 0.092 0.000 0.682 114 G HN 0.345 nan 8.290 nan 0.000 0.522 115 L N -0.929 120.390 121.223 0.161 0.000 2.592 115 L HA 0.526 4.866 4.340 -0.000 0.000 0.227 115 L C 1.352 178.289 176.870 0.113 0.000 1.127 115 L CA 0.250 55.199 54.840 0.182 0.000 0.884 115 L CB 0.079 42.279 42.059 0.237 0.000 1.065 115 L HN 0.302 nan 8.230 nan 0.000 0.457 122 T N -1.515 112.854 114.554 -0.308 0.000 3.235 122 T HA 0.154 4.504 4.350 -0.000 0.000 0.251 122 T C 0.913 175.592 174.700 -0.035 0.000 1.060 122 T CA 0.850 62.881 62.100 -0.116 0.000 0.949 122 T CB -0.593 68.259 68.868 -0.027 0.000 1.020 122 T HN 0.663 nan 8.240 nan 0.000 0.564 123 H N 2.260 121.360 119.070 0.051 0.000 2.457 123 H HA -0.045 4.511 4.556 -0.000 0.000 0.297 123 H C 2.507 177.877 175.328 0.070 0.000 1.092 123 H CA 1.857 57.938 56.048 0.055 0.000 1.309 123 H CB -0.771 29.017 29.762 0.042 0.000 1.382 123 H HN 0.673 nan 8.280 nan 0.000 0.535 124 T N -1.516 113.136 114.554 0.162 0.000 3.148 124 T HA 0.098 4.448 4.350 -0.000 0.000 0.253 124 T C 0.990 175.779 174.700 0.149 0.000 1.134 124 T CA -0.065 62.120 62.100 0.141 0.000 1.051 124 T CB -0.536 68.394 68.868 0.103 0.000 0.959 124 T HN -0.060 nan 8.240 nan 0.000 0.525 125 V N 2.950 122.944 119.914 0.133 0.000 2.242 125 V HA 0.359 4.479 4.120 -0.000 0.000 0.242 125 V C 0.903 177.068 176.094 0.118 0.000 1.240 125 V CA -0.078 62.303 62.300 0.135 0.000 1.211 125 V CB -0.770 31.125 31.823 0.120 0.000 1.338 125 V HN 0.392 nan 8.190 nan 0.000 0.499 126 R N 1.855 122.429 120.500 0.124 0.000 2.504 126 R HA 0.202 4.541 4.340 -0.000 0.000 0.341 126 R C 0.938 177.235 176.300 -0.005 0.000 0.905 126 R CA 0.208 56.346 56.100 0.063 0.000 1.133 126 R CB 1.087 31.463 30.300 0.126 0.000 1.704 126 R HN 0.627 nan 8.270 nan 0.000 0.503 127 G N 1.121 109.908 108.800 -0.021 0.000 2.491 127 G HA2 0.293 4.253 3.960 -0.000 0.000 0.238 127 G HA3 0.293 4.253 3.960 -0.000 0.000 0.238 127 G C -0.220 174.434 174.900 -0.410 0.000 1.277 127 G CA 0.018 44.825 45.100 -0.488 0.000 0.851 127 G HN -0.085 nan 8.290 nan 0.000 0.573 128 V N 2.037 121.573 119.914 -0.629 0.000 2.448 128 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 128 V C -0.859 174.922 176.094 -0.521 0.000 1.025 128 V CA -0.506 61.614 62.300 -0.300 0.000 0.859 128 V CB 1.299 33.060 31.823 -0.103 0.000 0.988 128 V HN 0.561 nan 8.190 nan 0.000 0.431 129 F N 4.805 124.729 119.950 -0.044 0.000 2.477 129 F HA 0.613 5.140 4.527 -0.000 0.000 0.335 129 F C 0.079 175.814 175.800 -0.108 0.000 1.130 129 F CA -0.549 57.433 58.000 -0.031 0.000 0.948 129 F CB 1.606 40.664 39.000 0.097 0.000 1.154 129 F HN 0.231 nan 8.300 nan 0.000 0.439 130 I N 4.645 125.247 120.570 0.053 0.000 2.330 130 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 130 I C -0.895 175.142 176.117 -0.132 0.000 1.001 130 I CA -0.819 60.477 61.300 -0.006 0.000 1.193 130 I CB 1.296 39.367 38.000 0.119 0.000 1.345 130 I HN 0.211 nan 8.210 nan 0.000 0.461 131 V N 5.215 124.869 119.914 -0.434 0.000 2.540 131 V HA 0.258 4.378 4.120 -0.000 0.000 0.302 131 V C -0.316 175.319 176.094 -0.765 0.000 1.035 131 V CA -0.771 61.126 62.300 -0.672 0.000 0.873 131 V CB 1.992 33.037 31.823 -1.296 0.000 0.992 131 V HN 0.792 nan 8.190 nan 0.000 0.428 132 D N 4.137 123.951 120.400 -0.977 0.000 2.433 132 D HA 0.395 5.035 4.640 -0.000 0.000 0.255 132 D C 1.062 176.834 176.300 -0.881 0.000 1.226 132 D CA -0.068 52.887 54.000 -1.741 0.000 1.015 132 D CB 1.351 41.061 40.800 -1.817 0.000 1.091 132 D HN 0.505 nan 8.370 nan 0.000 0.527 133 A N -0.543 121.826 122.820 -0.752 0.000 2.209 133 A HA -0.040 4.280 4.320 -0.000 0.000 0.212 133 A C 1.841 179.362 177.584 -0.105 0.000 1.158 133 A CA 0.451 52.379 52.037 -0.182 0.000 0.742 133 A CB -0.537 18.493 19.000 0.050 0.000 0.790 133 A HN 0.507 nan 8.150 nan 0.000 0.472 134 R N -1.263 119.133 120.500 -0.173 0.000 2.317 134 R HA 0.217 4.557 4.340 -0.000 0.000 0.208 134 R C 1.199 177.459 176.300 -0.067 0.000 0.914 134 R CA 0.509 56.555 56.100 -0.090 0.000 1.060 134 R CB 0.054 30.303 30.300 -0.086 0.000 1.015 134 R HN 0.597 nan 8.270 nan 0.000 0.498 135 G N 0.782 109.526 108.800 -0.093 0.000 2.143 135 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.249 135 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.249 135 G C 0.064 174.947 174.900 -0.029 0.000 0.981 135 G CA -0.041 45.056 45.100 -0.006 0.000 0.665 135 G HN 0.138 nan 8.290 nan 0.000 0.528 136 V N 1.730 121.564 119.914 -0.134 0.000 2.439 136 V HA 0.465 4.585 4.120 -0.000 0.000 0.282 136 V C 1.179 177.197 176.094 -0.128 0.000 1.039 136 V CA -0.752 61.489 62.300 -0.099 0.000 0.913 136 V CB 1.613 33.370 31.823 -0.109 0.000 0.983 136 V HN 0.309 nan 8.190 nan 0.000 0.460 137 I N 6.295 126.856 120.570 -0.014 0.000 2.581 137 I HA 0.146 4.316 4.170 -0.000 0.000 0.285 137 I C 1.260 177.379 176.117 0.003 0.000 1.129 137 I CA 0.060 61.380 61.300 0.034 0.000 1.397 137 I CB 0.378 38.482 38.000 0.172 0.000 1.399 137 I HN 0.620 nan 8.210 nan 0.000 0.537 138 R N 3.408 123.895 120.500 -0.022 0.000 2.279 138 R HA 0.282 4.622 4.340 -0.000 0.000 0.195 138 R C -0.049 176.289 176.300 0.064 0.000 0.905 138 R CA 0.370 56.476 56.100 0.009 0.000 1.044 138 R CB 0.473 30.777 30.300 0.007 0.000 1.056 138 R HN 0.531 nan 8.270 nan 0.000 0.535 139 T N 0.709 115.305 114.554 0.071 0.000 3.012 139 T HA 0.519 4.869 4.350 -0.000 0.000 0.330 139 T C -0.941 173.773 174.700 0.024 0.000 1.321 139 T CA -0.514 61.624 62.100 0.063 0.000 1.067 139 T CB 2.460 71.374 68.868 0.078 0.000 1.235 139 T HN -0.130 nan 8.240 nan 0.000 0.479 140 M N 3.022 122.616 119.600 -0.011 0.000 2.393 140 M HA 0.607 5.087 4.480 -0.000 0.000 0.299 140 M C -1.597 174.604 176.300 -0.164 0.000 1.103 140 M CA -0.720 54.465 55.300 -0.192 0.000 0.910 140 M CB 2.268 34.790 32.600 -0.130 0.000 1.659 140 M HN 0.305 nan 8.290 nan 0.000 0.445 141 L N 2.692 123.697 121.223 -0.364 0.000 2.385 141 L HA 0.523 4.863 4.340 -0.000 0.000 0.273 141 L C -1.663 174.997 176.870 -0.350 0.000 0.990 141 L CA -0.696 54.069 54.840 -0.125 0.000 0.821 141 L CB 1.827 43.944 42.059 0.095 0.000 1.279 141 L HN 0.644 nan 8.230 nan 0.000 0.412 142 Y N 1.967 122.285 120.300 0.031 0.000 2.787 142 Y HA 0.386 4.936 4.550 -0.000 0.000 0.352 142 Y C -0.716 175.205 175.900 0.035 0.000 1.027 142 Y CA -0.664 57.451 58.100 0.025 0.000 1.219 142 Y CB 0.506 38.943 38.460 -0.037 0.000 1.110 142 Y HN 0.320 nan 8.280 nan 0.000 0.614 143 Y N 4.149 124.484 120.300 0.058 0.000 2.316 143 Y HA 0.323 4.873 4.550 -0.000 0.000 0.331 143 Y C -1.868 174.073 175.900 0.069 0.000 1.083 143 Y CA -2.744 55.389 58.100 0.055 0.000 1.206 143 Y CB 0.573 39.052 38.460 0.032 0.000 1.195 143 Y HN 0.323 nan 8.280 nan 0.000 0.497 144 P HA 0.063 nan 4.420 nan 0.000 0.277 144 P C 0.498 177.883 177.300 0.142 0.000 1.271 144 P CA -0.417 62.767 63.100 0.139 0.000 0.795 144 P CB 0.822 32.571 31.700 0.082 0.000 1.101 145 M N -0.089 119.582 119.600 0.118 0.000 2.358 145 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 145 M C 1.370 177.725 176.300 0.091 0.000 1.064 145 M CA 1.788 57.158 55.300 0.117 0.000 1.093 145 M CB -0.866 31.803 32.600 0.115 0.000 1.401 145 M HN 0.243 nan 8.290 nan 0.000 0.440 146 E N 1.246 121.486 120.200 0.067 0.000 2.502 146 E HA 0.075 4.425 4.350 -0.000 0.000 0.194 146 E C 0.225 176.867 176.600 0.069 0.000 1.062 146 E CA 0.195 56.624 56.400 0.049 0.000 0.867 146 E CB 0.144 29.856 29.700 0.021 0.000 0.888 146 E HN 0.634 nan 8.360 nan 0.000 0.510 147 L N 1.456 122.744 121.223 0.108 0.000 2.404 147 L HA 0.498 4.838 4.340 -0.000 0.000 0.272 147 L C -0.158 176.809 176.870 0.160 0.000 0.980 147 L CA -0.604 54.320 54.840 0.140 0.000 0.836 147 L CB 1.706 43.871 42.059 0.177 0.000 1.238 147 L HN 0.044 nan 8.230 nan 0.000 0.408 148 G N 4.318 113.173 108.800 0.092 0.000 2.441 148 G HA2 0.261 4.221 3.960 -0.000 0.000 0.243 148 G HA3 0.261 4.221 3.960 -0.000 0.000 0.243 148 G C 0.005 174.835 174.900 -0.116 0.000 1.281 148 G CA -0.435 44.673 45.100 0.014 0.000 0.854 148 G HN 0.691 nan 8.290 nan 0.000 0.560 149 R N -0.137 120.167 120.500 -0.327 0.000 2.738 149 R HA 0.197 4.536 4.340 -0.000 0.000 0.268 149 R C -0.404 175.635 176.300 -0.435 0.000 1.062 149 R CA -0.645 55.007 56.100 -0.747 0.000 1.158 149 R CB 0.642 30.534 30.300 -0.679 0.000 1.046 149 R HN 0.339 nan 8.270 nan 0.000 0.493 150 L N 2.674 123.651 121.223 -0.409 0.000 2.272 150 L HA 0.120 4.460 4.340 -0.000 0.000 0.284 150 L C 0.572 177.286 176.870 -0.259 0.000 1.045 150 L CA 0.112 54.822 54.840 -0.217 0.000 0.842 150 L CB 1.470 43.484 42.059 -0.075 0.000 1.224 150 L HN 0.509 nan 8.230 nan 0.000 0.430 151 V N 3.321 123.041 119.914 -0.325 0.000 2.548 151 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 151 V C 1.620 177.561 176.094 -0.255 0.000 1.055 151 V CA 1.557 63.608 62.300 -0.414 0.000 1.065 151 V CB -0.576 30.848 31.823 -0.664 0.000 0.681 151 V HN 0.750 nan 8.190 nan 0.000 0.462 152 D N 0.122 120.399 120.400 -0.205 0.000 2.221 152 D HA -0.208 4.432 4.640 -0.000 0.000 0.204 152 D C 2.148 178.347 176.300 -0.168 0.000 0.982 152 D CA 1.489 55.373 54.000 -0.193 0.000 0.857 152 D CB 0.009 40.764 40.800 -0.075 0.000 0.934 152 D HN 0.538 nan 8.370 nan 0.000 0.475 153 E N 0.967 121.105 120.200 -0.103 0.000 2.150 153 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 153 E C 2.094 178.661 176.600 -0.054 0.000 0.985 153 E CA 0.529 56.903 56.400 -0.044 0.000 0.814 153 E CB -0.298 29.405 29.700 0.005 0.000 0.752 153 E HN 0.302 nan 8.360 nan 0.000 0.466 154 I N 0.053 120.581 120.570 -0.070 0.000 2.315 154 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 154 I C 2.213 178.281 176.117 -0.081 0.000 1.117 154 I CA 0.761 62.071 61.300 0.016 0.000 1.404 154 I CB -0.228 37.862 38.000 0.150 0.000 1.071 154 I HN 0.153 nan 8.210 nan 0.000 0.419 155 L N 0.294 121.294 121.223 -0.372 0.000 2.046 155 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 155 L C 2.807 179.342 176.870 -0.559 0.000 1.077 155 L CA 1.294 55.630 54.840 -0.840 0.000 0.747 155 L CB -0.507 40.569 42.059 -1.637 0.000 0.896 155 L HN 0.196 nan 8.230 nan 0.000 0.432 156 R N 0.516 120.851 120.500 -0.275 0.000 2.081 156 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 156 R C 2.303 178.638 176.300 0.058 0.000 1.131 156 R CA 1.508 57.656 56.100 0.081 0.000 0.960 156 R CB -0.256 30.132 30.300 0.146 0.000 0.856 156 R HN 0.298 nan 8.270 nan 0.000 0.436 157 I N 0.732 121.307 120.570 0.009 0.000 2.127 157 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 157 I C 2.468 178.575 176.117 -0.016 0.000 1.075 157 I CA 1.625 62.941 61.300 0.028 0.000 1.334 157 I CB -0.352 37.679 38.000 0.052 0.000 1.040 157 I HN 0.148 nan 8.210 nan 0.000 0.405 158 V N -0.526 119.343 119.914 -0.074 0.000 2.295 158 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 158 V C 2.534 178.441 176.094 -0.311 0.000 1.049 158 V CA 2.083 64.242 62.300 -0.236 0.000 1.024 158 V CB -0.964 30.719 31.823 -0.233 0.000 0.648 158 V HN 0.303 nan 8.190 nan 0.000 0.447 159 K N 1.978 122.284 120.400 -0.156 0.000 2.020 159 K HA -0.082 4.238 4.320 -0.000 0.000 0.212 159 K C 2.149 178.710 176.600 -0.066 0.000 1.050 159 K CA 2.313 58.569 56.287 -0.052 0.000 0.929 159 K CB -1.167 31.450 32.500 0.194 0.000 0.714 159 K HN 0.575 nan 8.250 nan 0.000 0.443 160 A N 0.495 123.297 122.820 -0.029 0.000 1.902 160 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 160 A C 2.306 179.788 177.584 -0.170 0.000 1.181 160 A CA 1.609 53.556 52.037 -0.150 0.000 0.623 160 A CB -0.671 18.292 19.000 -0.062 0.000 0.818 160 A HN 0.339 nan 8.150 nan 0.000 0.443 161 L N -0.841 120.325 121.223 -0.095 0.000 2.056 161 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 161 L C 2.621 179.486 176.870 -0.009 0.000 1.078 161 L CA 1.719 56.559 54.840 -0.000 0.000 0.749 161 L CB -0.402 41.754 42.059 0.162 0.000 0.901 161 L HN 0.361 nan 8.230 nan 0.000 0.433 162 K N 0.002 120.299 120.400 -0.173 0.000 2.057 162 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 162 K C 2.083 178.642 176.600 -0.069 0.000 1.049 162 K CA 1.212 57.413 56.287 -0.143 0.000 0.931 162 K CB -0.201 32.104 32.500 -0.325 0.000 0.714 162 K HN 0.217 nan 8.250 nan 0.000 0.440 163 L N -0.003 121.154 121.223 -0.110 0.000 2.017 163 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 163 L C 2.572 179.378 176.870 -0.107 0.000 1.073 163 L CA 1.445 56.219 54.840 -0.110 0.000 0.745 163 L CB -0.872 41.073 42.059 -0.189 0.000 0.894 163 L HN 0.361 nan 8.230 nan 0.000 0.432 164 G N -0.304 108.414 108.800 -0.136 0.000 2.446 164 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 164 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 164 G C 1.137 176.020 174.900 -0.027 0.000 1.168 164 G CA 1.083 46.121 45.100 -0.102 0.000 0.771 164 G HN 0.297 nan 8.290 nan 0.000 0.551 165 D N 0.507 120.919 120.400 0.020 0.000 2.097 165 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 165 D C 2.997 179.324 176.300 0.044 0.000 0.989 165 D CA 1.722 55.758 54.000 0.060 0.000 0.827 165 D CB -0.425 40.458 40.800 0.137 0.000 0.966 165 D HN 0.461 nan 8.370 nan 0.000 0.456 166 S N -0.422 115.298 115.700 0.033 0.000 2.436 166 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 166 S C 1.592 176.206 174.600 0.022 0.000 1.014 166 S CA 0.382 58.601 58.200 0.032 0.000 0.950 166 S CB -0.020 63.197 63.200 0.027 0.000 0.784 166 S HN 0.042 nan 8.310 nan 0.000 0.504 167 L N 0.966 122.193 121.223 0.007 0.000 2.607 167 L HA 0.431 4.771 4.340 -0.000 0.000 0.228 167 L C 0.460 177.338 176.870 0.013 0.000 1.123 167 L CA 0.339 55.186 54.840 0.011 0.000 0.890 167 L CB -1.120 40.938 42.059 -0.002 0.000 1.103 167 L HN 0.301 nan 8.230 nan 0.000 0.468 168 K N 0.733 121.138 120.400 0.009 0.000 3.419 168 K HA -0.200 4.120 4.320 -0.000 0.000 0.272 168 K C -0.296 176.298 176.600 -0.010 0.000 0.973 168 K CA 0.360 56.653 56.287 0.009 0.000 0.749 168 K CB -1.054 31.461 32.500 0.025 0.000 1.403 168 K HN 0.136 nan 8.250 nan 0.000 0.456 169 R N -0.328 120.152 120.500 -0.034 0.000 2.795 169 R HA 0.655 4.994 4.340 -0.000 0.000 0.275 169 R C -0.338 175.911 176.300 -0.084 0.000 0.981 169 R CA -0.549 55.516 56.100 -0.060 0.000 0.917 169 R CB 1.872 32.129 30.300 -0.072 0.000 1.202 169 R HN 0.268 nan 8.270 nan 0.000 0.469 170 A N 1.395 124.162 122.820 -0.088 0.000 2.279 170 A HA 0.619 4.939 4.320 -0.000 0.000 0.303 170 A C -0.393 177.097 177.584 -0.157 0.000 1.108 170 A CA -0.509 51.465 52.037 -0.104 0.000 0.830 170 A CB 0.926 19.873 19.000 -0.087 0.000 1.106 170 A HN 0.327 nan 8.150 nan 0.000 0.493 171 V N 3.483 123.292 119.914 -0.174 0.000 2.417 171 V HA 0.417 4.537 4.120 -0.000 0.000 0.291 171 V C -1.949 174.079 176.094 -0.109 0.000 1.024 171 V CA -1.177 60.972 62.300 -0.252 0.000 0.861 171 V CB 1.288 32.908 31.823 -0.337 0.000 0.985 171 V HN 0.932 nan 8.190 nan 0.000 0.436 172 P HA 0.327 nan 4.420 nan 0.000 0.274 172 P C -0.286 177.059 177.300 0.074 0.000 1.246 172 P CA -0.292 62.816 63.100 0.014 0.000 0.795 172 P CB 0.761 32.491 31.700 0.050 0.000 1.006 173 A N 1.375 124.222 122.820 0.044 0.000 2.561 173 A HA 0.036 4.356 4.320 -0.000 0.000 0.234 173 A C 0.776 178.411 177.584 0.085 0.000 1.055 173 A CA 0.586 52.656 52.037 0.055 0.000 0.756 173 A CB -0.897 18.122 19.000 0.032 0.000 0.986 173 A HN 0.759 nan 8.150 nan 0.000 0.505 174 D N -0.991 119.463 120.400 0.090 0.000 3.059 174 D HA -0.185 4.455 4.640 -0.000 0.000 0.220 174 D C -0.248 176.112 176.300 0.100 0.000 1.169 174 D CA 1.543 55.588 54.000 0.074 0.000 0.902 174 D CB -1.796 39.021 40.800 0.028 0.000 1.116 174 D HN 0.781 nan 8.370 nan 0.000 0.417 175 W N 2.672 123.960 121.300 -0.020 0.000 2.193 175 W HA 0.219 4.879 4.660 -0.000 0.000 0.338 175 W C -1.565 174.947 176.519 -0.011 0.000 1.310 175 W CA -0.969 56.363 57.345 -0.021 0.000 1.243 175 W CB 0.612 30.061 29.460 -0.018 0.000 1.165 175 W HN -0.130 nan 8.180 nan 0.000 0.566 176 P HA 0.084 nan 4.420 nan 0.000 0.249 176 P C -0.537 176.394 177.300 -0.616 0.000 1.583 176 P CA 0.397 62.610 63.100 -1.478 0.000 0.988 176 P CB 0.269 30.934 31.700 -1.724 0.000 1.530 177 N N 0.595 119.103 118.700 -0.319 0.000 2.467 177 N HA 0.050 4.790 4.740 -0.000 0.000 0.278 177 N C 0.034 175.484 175.510 -0.099 0.000 1.306 177 N CA -0.160 52.782 53.050 -0.182 0.000 0.905 177 N CB -0.172 38.232 38.487 -0.139 0.000 1.236 177 N HN 0.233 nan 8.380 nan 0.000 0.509 178 N N 1.031 119.686 118.700 -0.076 0.000 2.492 178 N HA -0.018 4.722 4.740 -0.000 0.000 0.262 178 N C 0.476 175.948 175.510 -0.063 0.000 1.202 178 N CA 0.371 53.403 53.050 -0.030 0.000 0.926 178 N CB 1.141 39.635 38.487 0.012 0.000 1.078 178 N HN 0.148 nan 8.380 nan 0.000 0.454 179 E N 2.566 122.738 120.200 -0.045 0.000 2.358 179 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 179 E C 1.226 177.783 176.600 -0.071 0.000 1.010 179 E CA 0.747 57.117 56.400 -0.051 0.000 0.856 179 E CB 0.305 29.987 29.700 -0.030 0.000 0.795 179 E HN 0.660 nan 8.360 nan 0.000 0.504 180 I N 0.184 120.700 120.570 -0.090 0.000 2.512 180 I HA -0.028 4.142 4.170 -0.000 0.000 0.247 180 I C 2.092 178.048 176.117 -0.269 0.000 1.094 180 I CA 0.731 61.946 61.300 -0.142 0.000 1.427 180 I CB 0.169 38.105 38.000 -0.106 0.000 1.149 180 I HN 0.100 nan 8.210 nan 0.000 0.438 181 I N -2.320 118.025 120.570 -0.375 0.000 4.240 181 I HA 0.534 4.704 4.170 -0.000 0.000 0.331 181 I C 1.190 177.045 176.117 -0.436 0.000 1.381 181 I CA 0.191 61.034 61.300 -0.761 0.000 1.136 181 I CB 0.360 37.484 38.000 -1.459 0.000 1.137 181 I HN 0.272 nan 8.210 nan 0.000 0.411 182 G N 3.855 112.530 108.800 -0.209 0.000 2.574 182 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.301 182 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.301 182 G C 0.680 175.515 174.900 -0.108 0.000 1.166 182 G CA 0.778 45.800 45.100 -0.130 0.000 0.971 182 G HN 0.742 nan 8.290 nan 0.000 0.542 183 E N 1.897 122.061 120.200 -0.060 0.000 2.479 183 E HA 0.386 4.736 4.350 -0.000 0.000 0.193 183 E C 1.312 178.174 176.600 0.437 0.000 1.049 183 E CA 0.308 56.702 56.400 -0.010 0.000 0.870 183 E CB -0.090 29.555 29.700 -0.092 0.000 0.944 183 E HN 0.935 nan 8.360 nan 0.000 0.492 184 G N 1.537 110.509 108.800 0.288 0.000 2.559 184 G HA2 0.290 4.250 3.960 -0.000 0.000 0.235 184 G HA3 0.290 4.250 3.960 -0.000 0.000 0.235 184 G C -0.466 174.649 174.900 0.358 0.000 1.266 184 G CA -0.233 45.110 45.100 0.405 0.000 0.847 184 G HN 0.151 nan 8.290 nan 0.000 0.583 185 L N 0.723 122.146 121.223 0.334 0.000 2.381 185 L HA 0.454 4.794 4.340 -0.000 0.000 0.268 185 L C -0.157 176.805 176.870 0.154 0.000 0.997 185 L CA -0.856 54.049 54.840 0.108 0.000 0.818 185 L CB 2.308 44.362 42.059 -0.009 0.000 1.310 185 L HN 0.354 nan 8.230 nan 0.000 0.416 186 I N 2.320 122.915 120.570 0.042 0.000 2.365 186 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 186 I C -0.052 176.042 176.117 -0.039 0.000 1.004 186 I CA -0.724 60.599 61.300 0.038 0.000 1.311 186 I CB 1.741 39.696 38.000 -0.074 0.000 1.401 186 I HN 0.201 nan 8.210 nan 0.000 0.491 187 V N 8.072 127.929 119.914 -0.094 0.000 2.521 187 V HA 0.099 4.219 4.120 -0.000 0.000 0.286 187 V C -2.030 174.014 176.094 -0.084 0.000 1.034 187 V CA -1.426 60.767 62.300 -0.178 0.000 1.045 187 V CB -0.077 31.473 31.823 -0.456 0.000 0.974 187 V HN 0.604 nan 8.190 nan 0.000 0.480 188 P HA 0.101 nan 4.420 nan 0.000 0.262 188 P C -2.325 174.996 177.300 0.035 0.000 1.182 188 P CA -0.558 62.538 63.100 -0.007 0.000 0.761 188 P CB -0.200 31.503 31.700 0.006 0.000 0.795 189 P HA 0.206 nan 4.420 nan 0.000 0.272 189 P C -2.528 174.902 177.300 0.216 0.000 1.223 189 P CA -1.485 61.712 63.100 0.162 0.000 0.784 189 P CB -0.674 31.133 31.700 0.177 0.000 0.923 190 P HA 0.096 nan 4.420 nan 0.000 0.271 190 P C 0.672 178.141 177.300 0.281 0.000 1.218 190 P CA 0.182 63.450 63.100 0.280 0.000 0.780 190 P CB 0.062 31.954 31.700 0.320 0.000 0.901 191 T N -3.329 111.317 114.554 0.154 0.000 3.084 191 T HA 0.245 4.595 4.350 -0.000 0.000 0.270 191 T C 0.341 175.069 174.700 0.047 0.000 1.008 191 T CA -0.080 62.089 62.100 0.115 0.000 0.900 191 T CB -0.592 68.326 68.868 0.083 0.000 1.084 191 T HN 0.547 nan 8.240 nan 0.000 0.538 192 T N -2.045 112.514 114.554 0.008 0.000 2.896 192 T HA 0.497 4.847 4.350 -0.000 0.000 0.297 192 T C 0.519 175.139 174.700 -0.134 0.000 1.108 192 T CA -0.773 61.298 62.100 -0.049 0.000 1.004 192 T CB 2.321 71.174 68.868 -0.025 0.000 1.159 192 T HN -0.040 nan 8.240 nan 0.000 0.499 193 E N 0.458 120.562 120.200 -0.160 0.000 2.058 193 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 193 E C 1.169 177.673 176.600 -0.161 0.000 0.997 193 E CA 1.605 57.873 56.400 -0.220 0.000 0.801 193 E CB -0.058 29.546 29.700 -0.160 0.000 0.746 193 E HN 0.646 nan 8.360 nan 0.000 0.450 194 D N 0.301 120.646 120.400 -0.091 0.000 2.117 194 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 194 D C 1.892 178.171 176.300 -0.035 0.000 0.987 194 D CA 0.894 54.861 54.000 -0.054 0.000 0.829 194 D CB -0.235 40.546 40.800 -0.031 0.000 0.961 194 D HN 0.175 nan 8.370 nan 0.000 0.460 195 Q N 0.136 119.922 119.800 -0.025 0.000 2.084 195 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 195 Q C 2.012 178.035 176.000 0.037 0.000 0.978 195 Q CA 1.456 57.270 55.803 0.019 0.000 0.844 195 Q CB -0.017 28.746 28.738 0.041 0.000 0.898 195 Q HN 0.203 nan 8.270 nan 0.000 0.426 196 A N 1.016 123.820 122.820 -0.028 0.000 1.902 196 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 196 A C 2.108 179.696 177.584 0.007 0.000 1.181 196 A CA 1.459 53.490 52.037 -0.011 0.000 0.623 196 A CB -0.600 18.126 19.000 -0.456 0.000 0.818 196 A HN 0.363 nan 8.150 nan 0.000 0.443 197 R N -0.595 119.866 120.500 -0.065 0.000 2.083 197 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 197 R C 2.409 178.721 176.300 0.020 0.000 1.137 197 R CA 1.460 57.544 56.100 -0.026 0.000 0.951 197 R CB -0.399 29.872 30.300 -0.048 0.000 0.851 197 R HN 0.483 nan 8.270 nan 0.000 0.434 198 A N 0.773 123.606 122.820 0.023 0.000 1.902 198 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 198 A C 2.142 179.763 177.584 0.061 0.000 1.181 198 A CA 1.574 53.632 52.037 0.034 0.000 0.623 198 A CB -0.555 18.463 19.000 0.031 0.000 0.818 198 A HN 0.364 nan 8.150 nan 0.000 0.443 199 R N -1.305 119.258 120.500 0.105 0.000 2.091 199 R HA -0.138 4.201 4.340 -0.000 0.000 0.238 199 R C 2.016 178.400 176.300 0.140 0.000 1.136 199 R CA 1.914 58.111 56.100 0.161 0.000 0.959 199 R CB -0.245 30.199 30.300 0.240 0.000 0.856 199 R HN 0.402 nan 8.270 nan 0.000 0.437 200 M N 0.352 120.030 119.600 0.130 0.000 2.200 200 M HA -0.088 4.391 4.480 -0.000 0.000 0.265 200 M C 1.726 178.060 176.300 0.057 0.000 1.066 200 M CA 1.584 56.950 55.300 0.109 0.000 1.127 200 M CB -0.627 32.050 32.600 0.128 0.000 1.379 200 M HN 0.207 nan 8.290 nan 0.000 0.420 201 E N 0.202 120.427 120.200 0.041 0.000 2.208 201 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 201 E C 2.015 178.615 176.600 -0.000 0.000 0.988 201 E CA 1.367 57.777 56.400 0.017 0.000 0.828 201 E CB -0.050 29.658 29.700 0.013 0.000 0.763 201 E HN 0.551 nan 8.360 nan 0.000 0.478 202 S N 0.053 115.752 115.700 -0.003 0.000 2.419 202 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 202 S C 1.928 176.488 174.600 -0.068 0.000 1.016 202 S CA 0.747 58.922 58.200 -0.041 0.000 0.974 202 S CB -0.536 62.628 63.200 -0.060 0.000 0.786 202 S HN 0.367 nan 8.310 nan 0.000 0.492 203 G N 1.387 110.157 108.800 -0.050 0.000 2.269 203 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.277 203 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.277 203 G C 0.595 175.412 174.900 -0.139 0.000 1.008 203 G CA 0.842 45.901 45.100 -0.067 0.000 0.774 203 G HN 0.698 nan 8.290 nan 0.000 0.511 204 Q N -1.456 118.201 119.800 -0.239 0.000 2.170 204 Q HA 0.027 4.367 4.340 -0.000 0.000 0.203 204 Q C 0.475 176.151 176.000 -0.541 0.000 0.976 204 Q CA 0.942 56.462 55.803 -0.472 0.000 0.858 204 Q CB 0.034 28.322 28.738 -0.750 0.000 0.907 204 Q HN 0.716 nan 8.270 nan 0.000 0.433 205 Y N -0.756 119.491 120.300 -0.088 0.000 2.562 205 Y HA 0.463 5.012 4.550 -0.000 0.000 0.343 205 Y C -0.256 175.498 175.900 -0.244 0.000 1.025 205 Y CA -1.569 56.437 58.100 -0.157 0.000 1.082 205 Y CB 1.144 39.544 38.460 -0.100 0.000 1.264 205 Y HN -0.174 nan 8.280 nan 0.000 0.478 206 R N 0.865 121.196 120.500 -0.283 0.000 2.643 206 R HA 0.425 4.764 4.340 -0.000 0.000 0.270 206 R C -0.600 175.517 176.300 -0.305 0.000 1.061 206 R CA -0.004 55.810 56.100 -0.477 0.000 1.107 206 R CB 0.694 30.321 30.300 -1.121 0.000 0.999 206 R HN 0.559 nan 8.270 nan 0.000 0.460 207 S N 1.647 117.267 115.700 -0.134 0.000 2.546 207 S HA 0.373 4.843 4.470 -0.000 0.000 0.272 207 S C -0.460 174.078 174.600 -0.103 0.000 1.140 207 S CA -0.655 57.516 58.200 -0.048 0.000 0.920 207 S CB 0.940 64.133 63.200 -0.012 0.000 1.083 207 S HN 0.382 nan 8.310 nan 0.000 0.476 208 L N 2.658 123.737 121.223 -0.241 0.000 2.470 208 L HA 0.593 4.933 4.340 -0.000 0.000 0.219 208 L C 0.511 177.168 176.870 -0.355 0.000 1.071 208 L CA 1.168 55.790 54.840 -0.363 0.000 0.850 208 L CB -0.223 41.421 42.059 -0.691 0.000 1.040 208 L HN 0.745 nan 8.230 nan 0.000 0.475 209 D N -3.105 117.031 120.400 -0.439 0.000 2.692 209 D HA 0.051 4.690 4.640 -0.000 0.000 0.290 209 D C 0.423 176.496 176.300 -0.379 0.000 1.281 209 D CA -0.420 53.302 54.000 -0.463 0.000 0.804 209 D CB 0.343 40.610 40.800 -0.888 0.000 1.331 209 D HN -0.012 nan 8.370 nan 0.000 0.432 210 W N 1.066 122.334 121.300 -0.054 0.000 2.421 210 W HA -0.030 4.630 4.660 -0.000 0.000 0.270 210 W C 1.194 177.791 176.519 0.130 0.000 1.233 210 W CA 0.510 57.897 57.345 0.070 0.000 1.226 210 W CB -0.858 28.684 29.460 0.137 0.000 1.121 210 W HN 0.513 nan 8.180 nan 0.000 0.579 211 W N -1.425 119.488 121.300 -0.645 0.000 3.290 211 W HA 0.324 4.984 4.660 -0.000 0.000 0.287 211 W C -0.294 176.131 176.519 -0.157 0.000 1.288 211 W CA -0.715 56.312 57.345 -0.529 0.000 1.725 211 W CB -1.492 27.325 29.460 -1.072 0.000 1.103 211 W HN -0.138 nan 8.180 nan 0.000 0.670 212 F N 2.344 121.930 119.950 -0.606 0.000 2.660 212 F HA 0.444 4.971 4.527 -0.000 0.000 0.352 212 F C -0.776 174.909 175.800 -0.191 0.000 1.257 212 F CA -0.456 57.267 58.000 -0.461 0.000 1.200 212 F CB 0.124 38.566 39.000 -0.931 0.000 1.473 212 F HN -0.335 nan 8.300 nan 0.000 0.561 213 C N 3.941 123.387 119.300 0.243 0.000 2.454 213 C HA 0.635 5.095 4.460 -0.000 0.000 0.336 213 C C -0.763 174.376 174.990 0.248 0.000 1.189 213 C CA -0.456 58.663 59.018 0.167 0.000 1.877 213 C CB 1.150 28.876 27.740 -0.024 0.000 2.348 213 C HN 0.873 nan 8.230 nan 0.000 0.508 214 W N 1.945 123.245 121.300 0.000 0.000 3.066 214 W HA 0.629 5.289 4.660 -0.000 0.000 0.330 214 W C -1.752 174.813 176.519 0.077 0.000 1.253 214 W CA -0.777 56.577 57.345 0.015 0.000 1.187 214 W CB 0.832 30.366 29.460 0.124 0.000 1.434 214 W HN 0.730 nan 8.180 nan 0.000 0.572 215 D N -0.284 120.262 120.400 0.244 0.000 2.867 215 D HA 0.527 5.167 4.640 -0.000 0.000 0.308 215 D C -0.641 175.840 176.300 0.303 0.000 1.202 215 D CA -0.466 53.597 54.000 0.105 0.000 1.035 215 D CB 1.191 42.082 40.800 0.151 0.000 1.427 215 D HN 0.291 nan 8.370 nan 0.000 0.570 216 T N -2.463 112.213 114.554 0.202 0.000 3.401 216 T HA 0.446 4.796 4.350 -0.000 0.000 0.341 216 T C -2.040 172.762 174.700 0.170 0.000 1.674 216 T CA -0.942 61.307 62.100 0.249 0.000 1.600 216 T CB 0.858 69.875 68.868 0.248 0.000 0.974 216 T HN 0.294 nan 8.240 nan 0.000 0.672 217 P HA 0.347 nan 4.420 nan 0.000 0.257 217 P C 0.578 177.943 177.300 0.108 0.000 1.241 217 P CA -0.144 63.023 63.100 0.112 0.000 0.816 217 P CB 0.087 31.845 31.700 0.096 0.000 1.150 218 A N 1.197 124.107 122.820 0.150 0.000 2.425 218 A HA 0.415 4.735 4.320 -0.000 0.000 0.249 218 A C 0.810 178.472 177.584 0.130 0.000 1.084 218 A CA -0.108 52.025 52.037 0.161 0.000 0.781 218 A CB -0.054 19.128 19.000 0.304 0.000 1.019 218 A HN 0.320 nan 8.150 nan 0.000 0.490 219 S N 1.769 117.527 115.700 0.097 0.000 2.593 219 S HA 0.167 4.636 4.470 -0.000 0.000 0.269 219 S C 1.247 175.882 174.600 0.058 0.000 1.334 219 S CA 0.078 58.317 58.200 0.065 0.000 1.015 219 S CB 0.748 63.974 63.200 0.043 0.000 0.912 219 S HN 0.840 nan 8.310 nan 0.000 0.541 220 R N 0.796 121.315 120.500 0.032 0.000 2.091 220 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 220 R C 0.861 177.153 176.300 -0.012 0.000 1.136 220 R CA 2.141 58.245 56.100 0.007 0.000 0.959 220 R CB -0.701 29.598 30.300 -0.002 0.000 0.856 220 R HN 0.780 nan 8.270 nan 0.000 0.437 221 D N 0.597 120.993 120.400 -0.008 0.000 2.144 221 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 221 D C 1.424 177.708 176.300 -0.026 0.000 0.984 221 D CA 1.147 55.132 54.000 -0.025 0.000 0.834 221 D CB -0.303 40.486 40.800 -0.018 0.000 0.955 221 D HN 0.300 nan 8.370 nan 0.000 0.465 222 D N -0.001 120.410 120.400 0.019 0.000 2.123 222 D HA -0.074 4.565 4.640 -0.000 0.000 0.200 222 D C 2.320 178.662 176.300 0.070 0.000 0.976 222 D CA 0.358 54.394 54.000 0.060 0.000 0.831 222 D CB -0.114 40.760 40.800 0.124 0.000 0.974 222 D HN 0.065 nan 8.370 nan 0.000 0.469 223 V N 1.499 121.439 119.914 0.044 0.000 2.295 223 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 223 V C 2.301 178.270 176.094 -0.208 0.000 1.049 223 V CA 1.664 63.889 62.300 -0.124 0.000 1.024 223 V CB -0.445 31.304 31.823 -0.123 0.000 0.648 223 V HN 0.189 nan 8.190 nan 0.000 0.447 224 E N -0.268 119.843 120.200 -0.148 0.000 2.110 224 E HA -0.271 4.078 4.350 -0.000 0.000 0.193 224 E C 2.255 178.716 176.600 -0.232 0.000 0.988 224 E CA 1.353 57.652 56.400 -0.169 0.000 0.804 224 E CB -0.126 29.503 29.700 -0.120 0.000 0.745 224 E HN 0.720 nan 8.360 nan 0.000 0.458 225 E N 0.914 120.970 120.200 -0.239 0.000 2.051 225 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 225 E C 2.095 178.281 176.600 -0.690 0.000 0.991 225 E CA 1.107 57.260 56.400 -0.413 0.000 0.799 225 E CB -0.095 29.428 29.700 -0.296 0.000 0.748 225 E HN 0.201 nan 8.360 nan 0.000 0.449 226 A N 1.459 124.049 122.820 -0.384 0.000 1.902 226 A HA -0.173 4.146 4.320 -0.000 0.000 0.217 226 A C 2.239 179.673 177.584 -0.249 0.000 1.181 226 A CA 1.367 53.271 52.037 -0.222 0.000 0.623 226 A CB -0.512 18.512 19.000 0.039 0.000 0.818 226 A HN 0.184 nan 8.150 nan 0.000 0.443 227 R N -0.776 119.549 120.500 -0.291 0.000 2.096 227 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 227 R C 2.414 178.602 176.300 -0.187 0.000 1.127 227 R CA 1.446 57.410 56.100 -0.226 0.000 0.968 227 R CB -0.300 29.866 30.300 -0.222 0.000 0.861 227 R HN 0.522 nan 8.270 nan 0.000 0.440 228 R N -0.510 119.833 120.500 -0.262 0.000 2.105 228 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 228 R C 2.145 178.368 176.300 -0.128 0.000 1.135 228 R CA 1.681 57.650 56.100 -0.218 0.000 0.967 228 R CB -0.327 29.807 30.300 -0.277 0.000 0.861 228 R HN 0.404 nan 8.270 nan 0.000 0.442 229 Y N 0.634 120.883 120.300 -0.086 0.000 2.128 229 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 229 Y C 2.347 178.201 175.900 -0.076 0.000 1.154 229 Y CA 0.693 58.739 58.100 -0.091 0.000 1.149 229 Y CB -0.247 38.153 38.460 -0.101 0.000 0.976 229 Y HN 0.012 nan 8.280 nan 0.000 0.505 230 L N -0.288 120.984 121.223 0.081 0.000 2.056 230 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 230 L C 2.529 179.397 176.870 -0.004 0.000 1.078 230 L CA 1.244 56.098 54.840 0.024 0.000 0.749 230 L CB -0.526 41.528 42.059 -0.008 0.000 0.901 230 L HN 0.183 nan 8.230 nan 0.000 0.433 231 R N -0.218 120.267 120.500 -0.025 0.000 2.081 231 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 231 R C 2.427 178.718 176.300 -0.015 0.000 1.131 231 R CA 1.438 57.519 56.100 -0.031 0.000 0.960 231 R CB -0.351 29.919 30.300 -0.050 0.000 0.856 231 R HN 0.274 nan 8.270 nan 0.000 0.436 232 R N 0.712 121.210 120.500 -0.002 0.000 2.081 232 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 232 R C 2.201 178.502 176.300 0.002 0.000 1.131 232 R CA 1.522 57.626 56.100 0.006 0.000 0.960 232 R CB -0.256 30.060 30.300 0.027 0.000 0.856 232 R HN 0.229 nan 8.270 nan 0.000 0.436 233 A N 0.508 123.330 122.820 0.004 0.000 1.940 233 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 233 A C 2.260 179.839 177.584 -0.007 0.000 1.176 233 A CA 1.804 53.837 52.037 -0.008 0.000 0.631 233 A CB -0.698 18.298 19.000 -0.007 0.000 0.814 233 A HN 0.541 nan 8.150 nan 0.000 0.446 234 A N -0.805 122.011 122.820 -0.006 0.000 2.123 234 A HA 0.112 4.432 4.320 -0.000 0.000 0.214 234 A C 1.070 178.650 177.584 -0.007 0.000 1.152 234 A CA 0.640 52.672 52.037 -0.007 0.000 0.728 234 A CB -0.217 18.776 19.000 -0.011 0.000 0.814 234 A HN 0.615 nan 8.150 nan 0.000 0.464 235 E N 0.912 121.108 120.200 -0.007 0.000 2.229 235 E HA 0.245 4.595 4.350 -0.000 0.000 0.283 235 E C -0.308 176.291 176.600 -0.001 0.000 1.030 235 E CA -0.528 55.869 56.400 -0.005 0.000 0.836 235 E CB 0.419 30.115 29.700 -0.006 0.000 1.068 235 E HN 0.271 nan 8.360 nan 0.000 0.401 236 K N 5.551 125.951 120.400 0.000 0.000 2.339 236 K HA 0.194 4.514 4.320 -0.000 0.000 0.286 236 K C -2.175 174.430 176.600 0.008 0.000 1.050 236 K CA -1.573 54.716 56.287 0.004 0.000 0.956 236 K CB 0.512 33.015 32.500 0.005 0.000 0.990 236 K HN 0.332 nan 8.250 nan 0.000 0.475 237 P HA -0.055 nan 4.420 nan 0.000 0.264 237 P C -0.387 176.924 177.300 0.018 0.000 1.183 237 P CA 0.056 63.166 63.100 0.017 0.000 0.763 237 P CB 1.056 32.770 31.700 0.024 0.000 0.807 238 A N 3.256 126.086 122.820 0.017 0.000 1.968 238 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 238 A C 0.956 178.554 177.584 0.023 0.000 1.169 238 A CA 1.335 53.382 52.037 0.016 0.000 0.638 238 A CB -0.341 18.667 19.000 0.013 0.000 0.812 238 A HN 0.537 nan 8.150 nan 0.000 0.446 239 K N -0.413 120.003 120.400 0.027 0.000 2.427 239 K HA 0.649 4.969 4.320 -0.000 0.000 0.252 239 K C -1.526 175.101 176.600 0.046 0.000 0.931 239 K CA -0.509 55.799 56.287 0.035 0.000 0.793 239 K CB 1.405 33.922 32.500 0.028 0.000 1.211 239 K HN 0.228 nan 8.250 nan 0.000 0.426 240 L N 5.665 126.926 121.223 0.064 0.000 2.309 240 L HA 0.339 4.679 4.340 -0.000 0.000 0.282 240 L C 1.163 178.094 176.870 0.102 0.000 1.036 240 L CA -0.665 54.226 54.840 0.086 0.000 0.806 240 L CB 1.318 43.441 42.059 0.106 0.000 1.220 240 L HN 0.691 nan 8.230 nan 0.000 0.429 241 L N 1.793 123.077 121.223 0.103 0.000 2.265 241 L HA -0.246 4.094 4.340 -0.000 0.000 0.215 241 L C 2.068 179.004 176.870 0.109 0.000 1.117 241 L CA 1.330 56.224 54.840 0.089 0.000 0.782 241 L CB -0.452 41.658 42.059 0.085 0.000 0.914 241 L HN 0.647 nan 8.230 nan 0.000 0.441 242 Y N 1.240 121.566 120.300 0.044 0.000 2.181 242 Y HA -0.292 4.258 4.550 -0.000 0.000 0.288 242 Y C 2.413 178.334 175.900 0.035 0.000 1.146 242 Y CA 1.842 59.971 58.100 0.048 0.000 1.164 242 Y CB -0.071 38.421 38.460 0.053 0.000 0.982 242 Y HN 0.195 nan 8.280 nan 0.000 0.515 243 E N -0.018 120.245 120.200 0.104 0.000 2.038 243 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 243 E C 1.703 178.270 176.600 -0.054 0.000 1.000 243 E CA 1.616 58.035 56.400 0.031 0.000 0.803 243 E CB -0.264 29.483 29.700 0.079 0.000 0.750 243 E HN 0.714 nan 8.360 nan 0.000 0.448 244 E N 0.602 120.780 120.200 -0.036 0.000 2.445 244 E HA 0.221 4.571 4.350 -0.000 0.000 0.189 244 E C 0.242 176.797 176.600 -0.076 0.000 1.069 244 E CA -0.124 56.249 56.400 -0.045 0.000 0.871 244 E CB 0.462 30.150 29.700 -0.020 0.000 0.991 244 E HN 0.081 nan 8.360 nan 0.000 0.481 245 A N 0.000 122.744 122.820 -0.126 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 51.950 52.037 -0.146 0.000 0.836 245 A CB 0.000 18.896 19.000 -0.173 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486