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 3cup_1_A DATA FIRST_RESID 1 DATA SEQUENCE EADHVGFYGT TVYQSPGDIG QYTHEFDGDE LFYVDLDKKK TVWRLPEFGQ DATA SEQUENCE LILFEPQGGL QNIAAEKHNL GILTKRSNFT PATNEAPQAT VFPKSPVLLG DATA SEQUENCE QPNTLIcFVD NIFPPVINIT WLRNSKSVTD GVYETSFLVN RDHSFHKLSY DATA SEQUENCE LTFIPSDDDI YDcKVEHWGL EEPVLKHWSS 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.579 176.600 -0.035 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 1 E CB 0.000 29.680 29.700 -0.032 0.000 0.812 2 A N 1.157 123.943 122.820 -0.056 0.000 2.552 2 A HA 0.511 4.830 4.320 -0.000 0.000 0.308 2 A C -1.064 176.451 177.584 -0.114 0.000 1.114 2 A CA -0.206 51.795 52.037 -0.060 0.000 0.610 2 A CB 0.796 19.769 19.000 -0.045 0.000 1.402 2 A HN 0.539 nan 8.150 nan 0.000 0.563 3 D N -0.428 119.891 120.400 -0.136 0.000 2.369 3 D HA 0.237 4.877 4.640 -0.000 0.000 0.231 3 D C -0.170 175.748 176.300 -0.638 0.000 0.967 3 D CA 1.310 55.122 54.000 -0.313 0.000 0.905 3 D CB 0.111 40.812 40.800 -0.166 0.000 1.044 3 D HN 0.492 nan 8.370 nan 0.000 0.487 4 H N -0.856 118.144 119.070 -0.117 0.000 2.894 4 H HA 0.495 5.051 4.556 -0.000 0.000 0.367 4 H C -1.097 174.036 175.328 -0.325 0.000 1.144 4 H CA -0.612 55.265 56.048 -0.286 0.000 1.180 4 H CB 2.271 31.873 29.762 -0.267 0.000 1.758 4 H HN -0.299 nan 8.280 nan 0.000 0.541 5 V N 1.712 121.385 119.914 -0.402 0.000 2.409 5 V HA 0.420 4.539 4.120 -0.000 0.000 0.290 5 V C 0.542 176.303 176.094 -0.556 0.000 1.017 5 V CA -0.834 61.253 62.300 -0.355 0.000 0.841 5 V CB 1.585 33.240 31.823 -0.279 0.000 1.003 5 V HN 0.920 nan 8.190 nan 0.000 0.426 6 G N 3.875 112.472 108.800 -0.338 0.000 2.332 6 G HA2 0.630 4.590 3.960 -0.000 0.000 0.310 6 G HA3 0.630 4.590 3.960 -0.000 0.000 0.310 6 G C -0.975 173.594 174.900 -0.551 0.000 1.123 6 G CA -0.258 44.614 45.100 -0.379 0.000 0.873 6 G HN 0.348 nan 8.290 nan 0.000 0.460 7 F N 2.279 121.912 119.950 -0.529 0.000 2.385 7 F HA 0.466 4.993 4.527 -0.000 0.000 0.360 7 F C -0.511 174.939 175.800 -0.583 0.000 1.122 7 F CA -1.546 56.160 58.000 -0.491 0.000 1.090 7 F CB 0.854 39.694 39.000 -0.265 0.000 1.150 7 F HN 0.270 nan 8.300 nan 0.000 0.472 8 Y N -0.546 119.649 120.300 -0.174 0.000 2.524 8 Y HA 0.574 5.124 4.550 -0.000 0.000 0.344 8 Y C 1.026 176.686 175.900 -0.399 0.000 1.012 8 Y CA -2.002 55.713 58.100 -0.641 0.000 1.068 8 Y CB 1.629 39.962 38.460 -0.211 0.000 1.249 8 Y HN 0.725 nan 8.280 nan 0.000 0.468 9 G N 0.712 109.369 108.800 -0.238 0.000 2.166 9 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 9 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 9 G C 0.052 174.916 174.900 -0.061 0.000 0.986 9 G CA 0.434 45.638 45.100 0.173 0.000 0.683 9 G HN 0.681 nan 8.290 nan 0.000 0.527 10 T N 2.160 116.507 114.554 -0.344 0.000 2.751 10 T HA 0.440 4.790 4.350 -0.000 0.000 0.279 10 T C 0.585 175.186 174.700 -0.164 0.000 0.941 10 T CA 1.152 63.116 62.100 -0.227 0.000 1.192 10 T CB 0.582 69.319 68.868 -0.218 0.000 0.883 10 T HN 0.340 nan 8.240 nan 0.000 0.534 11 T N 2.833 117.415 114.554 0.048 0.000 2.912 11 T HA 0.628 4.977 4.350 -0.000 0.000 0.288 11 T C -0.459 174.349 174.700 0.180 0.000 1.030 11 T CA -0.648 61.570 62.100 0.195 0.000 1.020 11 T CB 1.754 70.809 68.868 0.313 0.000 1.056 11 T HN 0.293 nan 8.240 nan 0.000 0.480 12 V N 2.770 122.802 119.914 0.196 0.000 2.559 12 V HA 0.359 4.478 4.120 -0.000 0.000 0.289 12 V C -1.542 174.631 176.094 0.132 0.000 1.036 12 V CA -0.902 61.493 62.300 0.158 0.000 0.887 12 V CB 1.134 33.016 31.823 0.098 0.000 1.022 12 V HN 0.885 nan 8.190 nan 0.000 0.442 13 Y N 4.450 124.773 120.300 0.038 0.000 2.487 13 Y HA 0.806 5.356 4.550 -0.000 0.000 0.337 13 Y C 0.112 176.003 175.900 -0.016 0.000 1.076 13 Y CA -0.207 57.902 58.100 0.016 0.000 1.115 13 Y CB 1.961 40.446 38.460 0.043 0.000 1.235 13 Y HN 0.716 nan 8.280 nan 0.000 0.468 14 Q N 1.565 121.258 119.800 -0.178 0.000 2.578 14 Q HA 0.665 5.005 4.340 -0.000 0.000 0.284 14 Q C -1.948 173.996 176.000 -0.094 0.000 0.960 14 Q CA -1.099 54.664 55.803 -0.067 0.000 0.809 14 Q CB 1.984 30.631 28.738 -0.151 0.000 1.462 14 Q HN 0.619 nan 8.270 nan 0.000 0.392 15 S N -0.032 115.674 115.700 0.010 0.000 2.588 15 S HA 0.838 5.308 4.470 -0.000 0.000 0.275 15 S C -2.499 172.111 174.600 0.016 0.000 1.130 15 S CA -0.907 57.309 58.200 0.027 0.000 0.855 15 S CB 0.840 64.102 63.200 0.102 0.000 1.116 15 S HN 0.658 nan 8.310 nan 0.000 0.472 16 P HA 0.671 nan 4.420 nan 0.000 0.286 16 P C 1.130 178.432 177.300 0.002 0.000 1.293 16 P CA 0.514 63.623 63.100 0.016 0.000 0.770 16 P CB -0.331 31.372 31.700 0.004 0.000 1.206 17 G N -1.210 107.594 108.800 0.005 0.000 2.217 17 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 17 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 17 G C -0.030 174.841 174.900 -0.049 0.000 0.990 17 G CA 0.256 45.348 45.100 -0.013 0.000 0.627 17 G HN 0.608 nan 8.290 nan 0.000 0.522 18 D N -0.408 119.950 120.400 -0.070 0.000 2.705 18 D HA -0.159 4.480 4.640 -0.000 0.000 0.240 18 D C 0.587 176.618 176.300 -0.448 0.000 1.137 18 D CA 1.434 55.333 54.000 -0.168 0.000 0.677 18 D CB -1.424 39.425 40.800 0.082 0.000 1.049 18 D HN 0.819 nan 8.370 nan 0.000 0.427 19 I N 0.396 120.653 120.570 -0.522 0.000 2.308 19 I HA 0.398 4.568 4.170 -0.000 0.000 0.293 19 I C 1.489 177.274 176.117 -0.552 0.000 1.078 19 I CA -0.141 60.913 61.300 -0.410 0.000 1.292 19 I CB 1.248 39.083 38.000 -0.275 0.000 1.423 19 I HN 0.099 nan 8.210 nan 0.000 0.493 20 G N 5.006 113.587 108.800 -0.365 0.000 2.453 20 G HA2 0.646 4.606 3.960 -0.000 0.000 0.323 20 G HA3 0.646 4.606 3.960 -0.000 0.000 0.323 20 G C -1.360 173.547 174.900 0.012 0.000 1.198 20 G CA -0.432 44.578 45.100 -0.150 0.000 0.959 20 G HN 0.571 nan 8.290 nan 0.000 0.482 21 Q N 0.002 119.861 119.800 0.098 0.000 2.281 21 Q HA 0.455 4.795 4.340 -0.000 0.000 0.263 21 Q C -2.419 173.734 176.000 0.255 0.000 0.989 21 Q CA -0.857 55.038 55.803 0.155 0.000 0.852 21 Q CB 2.366 31.144 28.738 0.066 0.000 1.337 21 Q HN 0.626 nan 8.270 nan 0.000 0.418 22 Y N 2.820 123.230 120.300 0.184 0.000 2.350 22 Y HA 0.688 5.238 4.550 -0.000 0.000 0.338 22 Y C -1.091 174.912 175.900 0.173 0.000 0.961 22 Y CA -0.024 58.191 58.100 0.193 0.000 1.100 22 Y CB 1.954 40.557 38.460 0.238 0.000 1.179 22 Y HN 0.732 nan 8.280 nan 0.000 0.454 23 T N 1.965 116.261 114.554 -0.431 0.000 2.841 23 T HA 0.542 4.892 4.350 -0.000 0.000 0.296 23 T C -1.560 172.819 174.700 -0.535 0.000 1.166 23 T CA -0.882 60.998 62.100 -0.366 0.000 1.007 23 T CB 1.965 70.754 68.868 -0.131 0.000 1.253 23 T HN 0.765 nan 8.240 nan 0.000 0.511 24 H N -0.201 118.360 119.070 -0.847 0.000 2.747 24 H HA 0.647 5.203 4.556 -0.000 0.000 0.371 24 H C -0.722 174.451 175.328 -0.259 0.000 1.161 24 H CA -0.753 54.959 56.048 -0.561 0.000 1.167 24 H CB 2.360 31.612 29.762 -0.850 0.000 1.732 24 H HN 0.718 nan 8.280 nan 0.000 0.544 25 E N 0.887 121.116 120.200 0.049 0.000 2.456 25 E HA 0.375 4.725 4.350 -0.000 0.000 0.276 25 E C -1.723 174.961 176.600 0.139 0.000 0.981 25 E CA -0.843 55.587 56.400 0.050 0.000 0.814 25 E CB 3.025 32.695 29.700 -0.049 0.000 1.382 25 E HN 0.236 nan 8.360 nan 0.000 0.459 26 F N 1.244 121.147 119.950 -0.080 0.000 2.722 26 F HA 0.205 4.732 4.527 -0.000 0.000 0.336 26 F C -1.206 174.553 175.800 -0.069 0.000 1.216 26 F CA -0.628 57.339 58.000 -0.055 0.000 1.065 26 F CB 1.076 40.152 39.000 0.125 0.000 1.325 26 F HN 0.505 nan 8.300 nan 0.000 0.524 27 D N 4.069 124.118 120.400 -0.585 0.000 2.751 27 D HA -0.094 4.546 4.640 -0.000 0.000 0.233 27 D C 1.120 177.301 176.300 -0.198 0.000 1.149 27 D CA 2.229 55.998 54.000 -0.385 0.000 0.682 27 D CB -1.023 39.623 40.800 -0.256 0.000 1.068 27 D HN 1.292 nan 8.370 nan 0.000 0.429 28 G N -1.265 107.388 108.800 -0.245 0.000 2.399 28 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 28 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 28 G C -0.155 174.754 174.900 0.017 0.000 1.096 28 G CA 0.007 45.050 45.100 -0.096 0.000 0.650 28 G HN 0.441 nan 8.290 nan 0.000 0.512 29 D N 1.904 122.336 120.400 0.054 0.000 2.304 29 D HA 0.354 4.994 4.640 -0.000 0.000 0.250 29 D C 0.354 176.719 176.300 0.109 0.000 1.107 29 D CA -0.077 53.989 54.000 0.108 0.000 0.885 29 D CB 1.530 42.406 40.800 0.127 0.000 1.192 29 D HN 0.570 nan 8.370 nan 0.000 0.436 30 E N 2.386 122.646 120.200 0.099 0.000 2.299 30 E HA -0.011 4.339 4.350 -0.000 0.000 0.272 30 E C 0.442 177.095 176.600 0.089 0.000 1.043 30 E CA -0.687 55.755 56.400 0.070 0.000 0.895 30 E CB 0.698 30.436 29.700 0.063 0.000 1.011 30 E HN 0.247 nan 8.360 nan 0.000 0.432 31 L N 5.554 126.824 121.223 0.078 0.000 2.005 31 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 31 L C 0.458 177.457 176.870 0.215 0.000 1.072 31 L CA 1.628 56.598 54.840 0.217 0.000 0.744 31 L CB -0.632 41.595 42.059 0.280 0.000 0.895 31 L HN 0.687 nan 8.230 nan 0.000 0.433 32 F N -3.639 116.260 119.950 -0.085 0.000 2.769 32 F HA 0.466 4.992 4.527 -0.000 0.000 0.313 32 F C -0.902 174.842 175.800 -0.094 0.000 1.146 32 F CA -2.251 55.604 58.000 -0.243 0.000 0.934 32 F CB 0.367 38.788 39.000 -0.966 0.000 1.283 32 F HN -0.019 nan 8.300 nan 0.000 0.443 33 Y N 0.080 120.460 120.300 0.134 0.000 2.621 33 Y HA 0.895 5.445 4.550 -0.000 0.000 0.334 33 Y C -1.642 174.456 175.900 0.330 0.000 1.074 33 Y CA -2.137 56.058 58.100 0.159 0.000 1.149 33 Y CB 1.293 39.809 38.460 0.093 0.000 1.302 33 Y HN 0.552 nan 8.280 nan 0.000 0.501 34 V N 2.386 122.500 119.914 0.333 0.000 2.357 34 V HA 0.160 4.280 4.120 -0.000 0.000 0.284 34 V C -0.552 175.656 176.094 0.191 0.000 1.018 34 V CA -0.831 61.571 62.300 0.169 0.000 0.841 34 V CB 1.071 33.091 31.823 0.328 0.000 0.991 34 V HN 0.823 nan 8.190 nan 0.000 0.437 35 D N 4.337 124.744 120.400 0.012 0.000 2.349 35 D HA 0.119 4.759 4.640 -0.000 0.000 0.266 35 D C 1.003 177.381 176.300 0.131 0.000 1.293 35 D CA 0.207 54.308 54.000 0.168 0.000 0.926 35 D CB 1.138 42.000 40.800 0.103 0.000 1.090 35 D HN 0.475 nan 8.370 nan 0.000 0.502 36 L N 2.915 124.235 121.223 0.161 0.000 2.109 36 L HA -0.110 4.229 4.340 -0.000 0.000 0.207 36 L C 1.560 178.484 176.870 0.090 0.000 1.086 36 L CA 0.695 55.608 54.840 0.123 0.000 0.760 36 L CB -0.185 41.957 42.059 0.138 0.000 0.910 36 L HN 0.266 nan 8.230 nan 0.000 0.437 37 D N 0.530 120.984 120.400 0.091 0.000 2.178 37 D HA -0.145 4.495 4.640 -0.000 0.000 0.202 37 D C 1.659 177.993 176.300 0.057 0.000 0.974 37 D CA 1.218 55.260 54.000 0.069 0.000 0.841 37 D CB 0.005 40.846 40.800 0.069 0.000 0.953 37 D HN 0.243 nan 8.370 nan 0.000 0.478 38 K N -0.098 120.338 120.400 0.060 0.000 2.387 38 K HA 0.177 4.497 4.320 -0.000 0.000 0.203 38 K C -0.547 176.069 176.600 0.027 0.000 1.030 38 K CA -0.222 56.090 56.287 0.042 0.000 1.099 38 K CB 0.631 33.158 32.500 0.046 0.000 0.863 38 K HN -0.100 nan 8.250 nan 0.000 0.529 39 K N 1.959 122.377 120.400 0.031 0.000 4.418 39 K HA -0.241 4.078 4.320 -0.000 0.000 0.285 39 K C -0.726 175.870 176.600 -0.007 0.000 0.874 39 K CA 0.783 57.078 56.287 0.013 0.000 0.844 39 K CB -1.049 31.452 32.500 0.002 0.000 1.691 39 K HN 0.202 nan 8.250 nan 0.000 0.433 40 K N 0.855 121.246 120.400 -0.014 0.000 2.543 40 K HA 0.213 4.533 4.320 -0.000 0.000 0.255 40 K C -1.017 175.521 176.600 -0.104 0.000 0.934 40 K CA -0.585 55.675 56.287 -0.044 0.000 0.810 40 K CB 1.701 34.183 32.500 -0.029 0.000 1.315 40 K HN 0.070 nan 8.250 nan 0.000 0.433 41 T N 2.555 117.030 114.554 -0.131 0.000 2.794 41 T HA 0.251 4.601 4.350 -0.000 0.000 0.296 41 T C -0.587 173.930 174.700 -0.304 0.000 0.949 41 T CA -0.353 61.569 62.100 -0.296 0.000 1.101 41 T CB 0.763 69.363 68.868 -0.446 0.000 0.905 41 T HN 0.272 nan 8.240 nan 0.000 0.516 42 V N 4.363 124.004 119.914 -0.455 0.000 2.325 42 V HA 0.277 4.397 4.120 -0.000 0.000 0.280 42 V C -0.628 175.406 176.094 -0.100 0.000 1.016 42 V CA -1.257 60.867 62.300 -0.293 0.000 0.818 42 V CB 0.330 31.829 31.823 -0.539 0.000 1.019 42 V HN 0.854 nan 8.190 nan 0.000 0.434 43 W N 3.414 124.753 121.300 0.065 0.000 2.216 43 W HA 0.442 5.102 4.660 -0.000 0.000 0.326 43 W C 1.530 178.122 176.519 0.121 0.000 1.319 43 W CA -0.408 57.029 57.345 0.154 0.000 1.213 43 W CB 0.457 29.983 29.460 0.110 0.000 1.171 43 W HN 0.466 nan 8.180 nan 0.000 0.557 44 R N 1.467 122.161 120.500 0.323 0.000 2.081 44 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 44 R C 0.130 176.479 176.300 0.082 0.000 1.131 44 R CA 1.329 57.550 56.100 0.200 0.000 0.960 44 R CB -0.523 29.864 30.300 0.143 0.000 0.856 44 R HN 0.341 nan 8.270 nan 0.000 0.436 45 L N 1.343 122.555 121.223 -0.019 0.000 2.295 45 L HA 0.371 4.711 4.340 -0.000 0.000 0.281 45 L C -1.881 174.977 176.870 -0.018 0.000 1.018 45 L CA -2.345 52.402 54.840 -0.154 0.000 0.841 45 L CB 1.725 43.445 42.059 -0.566 0.000 1.218 45 L HN 0.002 nan 8.230 nan 0.000 0.424 46 P HA -0.194 nan 4.420 nan 0.000 0.216 46 P C 0.985 178.289 177.300 0.007 0.000 1.150 46 P CA 1.175 64.301 63.100 0.043 0.000 0.843 46 P CB 0.470 32.183 31.700 0.023 0.000 0.787 47 E N -1.466 118.774 120.200 0.065 0.000 2.130 47 E HA -0.200 4.149 4.350 -0.000 0.000 0.196 47 E C 1.664 178.314 176.600 0.083 0.000 0.998 47 E CA 1.195 57.652 56.400 0.095 0.000 0.806 47 E CB -0.901 28.903 29.700 0.173 0.000 0.738 47 E HN 0.262 nan 8.360 nan 0.000 0.459 48 F N 0.210 119.996 119.950 -0.275 0.000 2.186 48 F HA 0.039 4.565 4.527 -0.000 0.000 0.299 48 F C 2.472 177.655 175.800 -1.028 0.000 1.090 48 F CA 1.193 58.879 58.000 -0.523 0.000 1.307 48 F CB -1.160 37.607 39.000 -0.388 0.000 1.019 48 F HN 0.105 nan 8.300 nan 0.000 0.489 49 G N -1.038 107.226 108.800 -0.893 0.000 2.559 49 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 49 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 49 G C 1.420 176.050 174.900 -0.449 0.000 1.126 49 G CA 0.346 44.785 45.100 -1.101 0.000 0.778 49 G HN 0.388 nan 8.290 nan 0.000 0.543 50 Q N -0.929 118.688 119.800 -0.305 0.000 2.396 50 Q HA 0.343 4.683 4.340 -0.000 0.000 0.209 50 Q C 2.142 178.028 176.000 -0.190 0.000 0.906 50 Q CA -0.045 55.650 55.803 -0.181 0.000 0.927 50 Q CB 0.314 28.985 28.738 -0.112 0.000 1.069 50 Q HN 0.408 nan 8.270 nan 0.000 0.523 51 L N 0.198 121.262 121.223 -0.265 0.000 2.269 51 L HA 0.268 4.608 4.340 -0.000 0.000 0.200 51 L C 1.100 177.823 176.870 -0.245 0.000 1.069 51 L CA 0.325 55.019 54.840 -0.244 0.000 0.804 51 L CB 0.266 42.151 42.059 -0.289 0.000 0.987 51 L HN 0.157 nan 8.230 nan 0.000 0.468 52 I N -2.337 118.023 120.570 -0.349 0.000 2.957 52 I HA 0.609 4.779 4.170 -0.000 0.000 0.310 52 I C -1.176 174.848 176.117 -0.155 0.000 1.063 52 I CA -0.994 60.169 61.300 -0.227 0.000 1.033 52 I CB 2.451 40.353 38.000 -0.164 0.000 1.230 52 I HN -0.172 nan 8.210 nan 0.000 0.447 53 L N 3.051 124.321 121.223 0.077 0.000 2.401 53 L HA 0.646 4.986 4.340 -0.000 0.000 0.266 53 L C -1.921 175.125 176.870 0.294 0.000 0.991 53 L CA -0.417 54.544 54.840 0.203 0.000 0.818 53 L CB 1.979 44.075 42.059 0.061 0.000 1.321 53 L HN 0.650 nan 8.230 nan 0.000 0.413 54 F N 3.960 123.942 119.950 0.054 0.000 2.496 54 F HA 0.478 5.005 4.527 -0.000 0.000 0.341 54 F C -0.021 175.668 175.800 -0.185 0.000 1.134 54 F CA -0.455 57.442 58.000 -0.171 0.000 0.968 54 F CB 1.014 39.634 39.000 -0.634 0.000 1.205 54 F HN 0.540 nan 8.300 nan 0.000 0.436 55 E N 7.657 127.459 120.200 -0.664 0.000 2.491 55 E HA 0.014 4.364 4.350 -0.000 0.000 0.250 55 E C -1.775 174.331 176.600 -0.824 0.000 1.061 55 E CA -1.049 55.007 56.400 -0.573 0.000 0.942 55 E CB 1.075 30.529 29.700 -0.410 0.000 0.957 55 E HN 0.471 nan 8.360 nan 0.000 0.480 56 P HA -0.162 nan 4.420 nan 0.000 0.221 56 P C 1.233 178.401 177.300 -0.220 0.000 1.145 56 P CA 0.898 63.871 63.100 -0.212 0.000 0.795 56 P CB 0.399 32.043 31.700 -0.093 0.000 0.775 57 Q N 0.217 119.871 119.800 -0.243 0.000 2.124 57 Q HA -0.073 4.266 4.340 -0.000 0.000 0.202 57 Q C 2.213 178.098 176.000 -0.193 0.000 0.977 57 Q CA 2.129 57.828 55.803 -0.174 0.000 0.850 57 Q CB -1.597 27.055 28.738 -0.142 0.000 0.901 57 Q HN 0.196 nan 8.270 nan 0.000 0.429 58 G N -1.040 107.584 108.800 -0.293 0.000 2.479 58 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.220 58 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.220 58 G C 1.204 176.023 174.900 -0.135 0.000 1.115 58 G CA 0.744 45.726 45.100 -0.196 0.000 0.757 58 G HN 0.525 nan 8.290 nan 0.000 0.560 59 G N 0.363 108.993 108.800 -0.282 0.000 2.510 59 G HA2 0.065 4.025 3.960 -0.000 0.000 0.212 59 G HA3 0.065 4.025 3.960 -0.000 0.000 0.212 59 G C 1.662 176.326 174.900 -0.394 0.000 1.151 59 G CA 0.065 44.667 45.100 -0.830 0.000 0.817 59 G HN 0.388 nan 8.290 nan 0.000 0.534 60 L N 0.488 121.606 121.223 -0.175 0.000 2.275 60 L HA -0.061 4.279 4.340 -0.000 0.000 0.215 60 L C 2.977 179.830 176.870 -0.028 0.000 1.119 60 L CA 0.612 55.419 54.840 -0.055 0.000 0.790 60 L CB -0.094 41.943 42.059 -0.036 0.000 0.919 60 L HN 0.132 nan 8.230 nan 0.000 0.443 61 Q N -0.312 119.460 119.800 -0.048 0.000 2.096 61 Q HA -0.101 4.239 4.340 -0.000 0.000 0.197 61 Q C 1.967 177.979 176.000 0.019 0.000 0.964 61 Q CA 1.157 56.951 55.803 -0.016 0.000 0.838 61 Q CB -0.452 28.275 28.738 -0.018 0.000 0.906 61 Q HN 0.446 nan 8.270 nan 0.000 0.444 62 N N 0.640 119.369 118.700 0.049 0.000 2.223 62 N HA -0.091 4.649 4.740 -0.000 0.000 0.185 62 N C 1.662 177.256 175.510 0.139 0.000 1.016 62 N CA 0.666 53.796 53.050 0.133 0.000 0.863 62 N CB -0.156 38.498 38.487 0.279 0.000 0.983 62 N HN 0.166 nan 8.380 nan 0.000 0.429 63 I N 0.872 121.523 120.570 0.134 0.000 2.142 63 I HA -0.186 3.983 4.170 -0.000 0.000 0.240 63 I C 2.206 178.338 176.117 0.025 0.000 1.078 63 I CA 0.923 62.321 61.300 0.162 0.000 1.343 63 I CB -1.467 36.654 38.000 0.201 0.000 1.046 63 I HN 0.062 nan 8.210 nan 0.000 0.405 64 A N 0.904 123.728 122.820 0.006 0.000 1.908 64 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 64 A C 2.562 180.118 177.584 -0.046 0.000 1.181 64 A CA 2.292 54.305 52.037 -0.041 0.000 0.627 64 A CB -0.820 18.165 19.000 -0.024 0.000 0.818 64 A HN 0.444 nan 8.150 nan 0.000 0.445 65 A N -0.813 122.001 122.820 -0.010 0.000 1.898 65 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 65 A C 1.979 179.586 177.584 0.038 0.000 1.181 65 A CA 1.612 53.656 52.037 0.010 0.000 0.620 65 A CB -0.369 18.646 19.000 0.026 0.000 0.819 65 A HN 0.448 nan 8.150 nan 0.000 0.442 66 E N -0.209 120.002 120.200 0.019 0.000 2.152 66 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 66 E C 1.957 178.477 176.600 -0.133 0.000 0.983 66 E CA 1.095 57.505 56.400 0.018 0.000 0.818 66 E CB -0.242 29.527 29.700 0.115 0.000 0.758 66 E HN 0.729 nan 8.360 nan 0.000 0.467 67 K N 0.298 120.445 120.400 -0.423 0.000 2.057 67 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 67 K C 2.191 178.603 176.600 -0.314 0.000 1.049 67 K CA 1.641 57.414 56.287 -0.857 0.000 0.931 67 K CB -0.196 31.663 32.500 -1.067 0.000 0.714 67 K HN 0.100 nan 8.250 nan 0.000 0.440 68 H N 0.804 119.734 119.070 -0.232 0.000 2.293 68 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 68 H C 1.739 177.012 175.328 -0.092 0.000 1.082 68 H CA 2.401 58.373 56.048 -0.128 0.000 1.308 68 H CB -0.104 29.605 29.762 -0.089 0.000 1.375 68 H HN 0.300 nan 8.280 nan 0.000 0.495 69 N N 0.378 119.075 118.700 -0.005 0.000 2.205 69 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 69 N C 1.959 177.413 175.510 -0.094 0.000 1.015 69 N CA 1.099 54.124 53.050 -0.042 0.000 0.862 69 N CB -0.502 38.006 38.487 0.036 0.000 0.986 69 N HN 0.350 nan 8.380 nan 0.000 0.429 70 L N 0.837 122.013 121.223 -0.077 0.000 1.994 70 L HA 0.008 4.347 4.340 -0.000 0.000 0.208 70 L C 2.110 178.924 176.870 -0.093 0.000 1.071 70 L CA 1.981 56.797 54.840 -0.041 0.000 0.745 70 L CB -1.245 40.836 42.059 0.036 0.000 0.892 70 L HN 0.181 nan 8.230 nan 0.000 0.431 71 G N -0.468 108.252 108.800 -0.134 0.000 2.450 71 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 71 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 71 G C 1.662 176.440 174.900 -0.205 0.000 1.130 71 G CA 1.143 46.152 45.100 -0.151 0.000 0.760 71 G HN 0.475 nan 8.290 nan 0.000 0.557 72 I N 0.166 120.591 120.570 -0.241 0.000 2.133 72 I HA -0.092 4.078 4.170 -0.000 0.000 0.238 72 I C 2.521 178.535 176.117 -0.172 0.000 1.074 72 I CA 0.590 61.759 61.300 -0.218 0.000 1.342 72 I CB -0.125 37.733 38.000 -0.235 0.000 1.053 72 I HN 0.061 nan 8.210 nan 0.000 0.404 73 L N 0.245 121.384 121.223 -0.139 0.000 2.141 73 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 73 L C 2.596 179.373 176.870 -0.156 0.000 1.094 73 L CA 1.808 56.579 54.840 -0.114 0.000 0.763 73 L CB -1.730 40.288 42.059 -0.069 0.000 0.908 73 L HN 0.296 nan 8.230 nan 0.000 0.437 74 T N 0.111 114.548 114.554 -0.196 0.000 2.652 74 T HA -0.219 4.130 4.350 -0.000 0.000 0.267 74 T C 1.969 176.337 174.700 -0.553 0.000 1.039 74 T CA 1.566 63.492 62.100 -0.291 0.000 1.153 74 T CB 0.018 68.727 68.868 -0.265 0.000 0.863 74 T HN 0.326 nan 8.240 nan 0.000 0.428 75 K N 0.666 120.708 120.400 -0.598 0.000 2.001 75 K HA -0.032 4.287 4.320 -0.000 0.000 0.208 75 K C 2.497 178.905 176.600 -0.320 0.000 1.048 75 K CA 1.060 56.954 56.287 -0.654 0.000 0.932 75 K CB -0.194 32.085 32.500 -0.368 0.000 0.715 75 K HN 0.158 nan 8.250 nan 0.000 0.437 76 R N 1.395 121.772 120.500 -0.205 0.000 2.117 76 R HA -0.153 4.187 4.340 -0.000 0.000 0.243 76 R C 2.035 178.280 176.300 -0.091 0.000 1.143 76 R CA 2.097 58.129 56.100 -0.114 0.000 0.968 76 R CB -0.242 30.004 30.300 -0.090 0.000 0.863 76 R HN 0.285 nan 8.270 nan 0.000 0.444 77 S N 0.126 115.757 115.700 -0.115 0.000 2.607 77 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 77 S C 0.169 174.749 174.600 -0.033 0.000 0.969 77 S CA 0.410 58.570 58.200 -0.065 0.000 0.927 77 S CB -0.099 63.065 63.200 -0.061 0.000 0.772 77 S HN 0.493 nan 8.310 nan 0.000 0.533 78 N N 0.658 119.329 118.700 -0.049 0.000 2.780 78 N HA -0.181 4.559 4.740 -0.000 0.000 0.247 78 N C -0.618 175.013 175.510 0.201 0.000 1.076 78 N CA 0.904 54.003 53.050 0.081 0.000 0.688 78 N CB -2.556 35.980 38.487 0.082 0.000 0.957 78 N HN 0.531 nan 8.380 nan 0.000 0.551 79 F N -2.145 117.802 119.950 -0.004 0.000 3.004 79 F HA -0.263 4.263 4.527 -0.001 0.000 0.264 79 F C 0.559 176.359 175.800 -0.000 0.000 0.979 79 F CA 1.084 59.082 58.000 -0.004 0.000 0.896 79 F CB -2.224 36.770 39.000 -0.009 0.000 0.813 79 F HN 0.034 nan 8.300 nan 0.000 0.804 80 T N 1.721 116.330 114.554 0.091 0.000 2.743 80 T HA 0.342 4.692 4.350 -0.000 0.000 0.290 80 T C -1.433 173.312 174.700 0.074 0.000 0.908 80 T CA -0.937 61.206 62.100 0.073 0.000 1.092 80 T CB 0.498 69.391 68.868 0.041 0.000 0.882 80 T HN -0.039 nan 8.240 nan 0.000 0.531 81 P HA 0.378 nan 4.420 nan 0.000 0.272 81 P C -0.555 176.801 177.300 0.094 0.000 1.230 81 P CA -0.614 62.529 63.100 0.072 0.000 0.788 81 P CB 0.434 32.160 31.700 0.042 0.000 0.949 82 A N 1.239 124.135 122.820 0.127 0.000 2.388 82 A HA 0.467 4.786 4.320 -0.000 0.000 0.257 82 A C 0.569 178.272 177.584 0.200 0.000 1.095 82 A CA -0.097 52.077 52.037 0.229 0.000 0.791 82 A CB -0.424 18.772 19.000 0.327 0.000 1.029 82 A HN 0.636 nan 8.150 nan 0.000 0.489 83 T N 0.848 115.536 114.554 0.223 0.000 2.889 83 T HA 0.337 4.686 4.350 -0.000 0.000 0.291 83 T C -0.185 174.673 174.700 0.263 0.000 0.995 83 T CA -0.888 61.318 62.100 0.177 0.000 1.092 83 T CB 0.343 69.281 68.868 0.116 0.000 0.954 83 T HN 0.497 nan 8.240 nan 0.000 0.506 84 N N 3.999 122.823 118.700 0.207 0.000 2.437 84 N HA 0.185 4.925 4.740 -0.000 0.000 0.243 84 N C -0.117 175.550 175.510 0.261 0.000 1.041 84 N CA -0.300 52.904 53.050 0.257 0.000 0.940 84 N CB 0.861 39.442 38.487 0.156 0.000 1.133 84 N HN 0.669 nan 8.380 nan 0.000 0.506 85 E N 0.678 121.079 120.200 0.335 0.000 2.319 85 E HA 0.366 4.715 4.350 -0.000 0.000 0.268 85 E C -0.172 176.574 176.600 0.244 0.000 1.050 85 E CA -0.625 55.916 56.400 0.236 0.000 0.878 85 E CB 1.635 31.453 29.700 0.196 0.000 1.066 85 E HN 0.485 nan 8.360 nan 0.000 0.406 86 A N 3.838 126.750 122.820 0.154 0.000 2.328 86 A HA 0.461 4.781 4.320 -0.000 0.000 0.284 86 A C -2.220 175.394 177.584 0.050 0.000 1.160 86 A CA -1.292 50.818 52.037 0.122 0.000 0.818 86 A CB 0.061 19.114 19.000 0.089 0.000 1.087 86 A HN 0.255 nan 8.150 nan 0.000 0.504 87 P HA 0.386 nan 4.420 nan 0.000 0.276 87 P C -1.057 176.225 177.300 -0.030 0.000 1.244 87 P CA -0.309 62.755 63.100 -0.061 0.000 0.801 87 P CB 0.588 32.205 31.700 -0.138 0.000 1.006 88 Q N 0.491 120.269 119.800 -0.036 0.000 2.347 88 Q HA 0.643 4.983 4.340 -0.000 0.000 0.265 88 Q C -0.768 175.230 176.000 -0.002 0.000 1.024 88 Q CA -0.630 55.174 55.803 0.002 0.000 0.731 88 Q CB 1.773 30.535 28.738 0.040 0.000 1.245 88 Q HN 0.462 nan 8.270 nan 0.000 0.472 89 A N 2.092 124.909 122.820 -0.004 0.000 2.286 89 A HA 0.824 5.144 4.320 -0.000 0.000 0.286 89 A C -0.263 177.377 177.584 0.092 0.000 1.097 89 A CA -0.130 51.904 52.037 -0.005 0.000 0.821 89 A CB 0.983 19.944 19.000 -0.065 0.000 1.076 89 A HN 0.548 nan 8.150 nan 0.000 0.490 90 T N 0.692 115.338 114.554 0.154 0.000 3.172 90 T HA 0.464 4.814 4.350 -0.000 0.000 0.320 90 T C -1.093 173.779 174.700 0.287 0.000 1.085 90 T CA -0.349 61.895 62.100 0.240 0.000 1.052 90 T CB 1.273 70.323 68.868 0.304 0.000 1.107 90 T HN 0.555 nan 8.240 nan 0.000 0.458 91 V N 4.821 124.891 119.914 0.260 0.000 2.513 91 V HA 0.909 5.029 4.120 -0.000 0.000 0.299 91 V C -0.821 175.430 176.094 0.262 0.000 1.035 91 V CA -0.814 61.581 62.300 0.158 0.000 0.889 91 V CB 0.880 32.763 31.823 0.100 0.000 0.988 91 V HN 0.895 nan 8.190 nan 0.000 0.440 92 F N 3.473 123.335 119.950 -0.147 0.000 2.672 92 F HA 0.769 5.296 4.527 -0.000 0.000 0.311 92 F C -3.390 172.271 175.800 -0.233 0.000 1.113 92 F CA -2.774 55.153 58.000 -0.122 0.000 0.996 92 F CB 1.191 40.191 39.000 -0.000 0.000 1.286 92 F HN 0.264 nan 8.300 nan 0.000 0.441 93 P HA 0.201 nan 4.420 nan 0.000 0.275 93 P C 0.274 177.569 177.300 -0.008 0.000 1.227 93 P CA -0.431 62.561 63.100 -0.180 0.000 0.781 93 P CB 1.457 33.183 31.700 0.043 0.000 0.906 94 K N 1.683 122.058 120.400 -0.042 0.000 2.097 94 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 94 K C 0.342 176.997 176.600 0.091 0.000 1.050 94 K CA 1.166 57.481 56.287 0.047 0.000 0.938 94 K CB 0.047 32.568 32.500 0.035 0.000 0.718 94 K HN 0.629 nan 8.250 nan 0.000 0.442 95 S N -0.144 115.601 115.700 0.074 0.000 2.627 95 S HA 0.489 4.958 4.470 -0.000 0.000 0.283 95 S C -2.956 171.695 174.600 0.085 0.000 1.127 95 S CA -1.798 56.445 58.200 0.072 0.000 0.863 95 S CB 1.754 64.978 63.200 0.041 0.000 1.121 95 S HN -0.094 nan 8.310 nan 0.000 0.479 96 P HA 0.109 nan 4.420 nan 0.000 0.261 96 P C -0.599 176.754 177.300 0.089 0.000 1.173 96 P CA -0.146 63.008 63.100 0.090 0.000 0.760 96 P CB 0.152 31.890 31.700 0.063 0.000 0.783 97 V N 5.611 125.606 119.914 0.135 0.000 2.585 97 V HA 0.037 4.157 4.120 -0.000 0.000 0.296 97 V C 0.627 176.766 176.094 0.075 0.000 1.035 97 V CA 0.641 63.027 62.300 0.142 0.000 1.084 97 V CB -0.303 31.673 31.823 0.255 0.000 0.953 97 V HN 0.355 nan 8.190 nan 0.000 0.483 98 L N 5.684 126.923 121.223 0.028 0.000 2.441 98 L HA 0.371 4.711 4.340 -0.000 0.000 0.270 98 L C -0.811 176.049 176.870 -0.018 0.000 0.973 98 L CA -0.936 53.908 54.840 0.006 0.000 0.842 98 L CB 1.844 43.898 42.059 -0.008 0.000 1.239 98 L HN 0.384 nan 8.230 nan 0.000 0.406 99 L N 3.684 124.908 121.223 0.002 0.000 2.628 99 L HA 0.171 4.511 4.340 -0.000 0.000 0.274 99 L C 1.314 178.169 176.870 -0.025 0.000 1.209 99 L CA 1.778 56.616 54.840 -0.003 0.000 0.930 99 L CB 0.022 42.089 42.059 0.013 0.000 1.183 99 L HN 0.915 nan 8.230 nan 0.000 0.492 100 G N 2.340 111.113 108.800 -0.044 0.000 2.241 100 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 100 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 100 G C 0.356 175.211 174.900 -0.075 0.000 0.998 100 G CA 0.266 45.337 45.100 -0.048 0.000 0.621 100 G HN 0.643 nan 8.290 nan 0.000 0.519 101 Q N 1.528 121.272 119.800 -0.094 0.000 2.257 101 Q HA 0.575 4.915 4.340 -0.000 0.000 0.255 101 Q C -2.536 173.363 176.000 -0.169 0.000 0.920 101 Q CA -2.200 53.542 55.803 -0.102 0.000 0.927 101 Q CB 1.638 30.333 28.738 -0.071 0.000 1.229 101 Q HN 0.170 nan 8.270 nan 0.000 0.433 102 P HA -0.012 nan 4.420 nan 0.000 0.263 102 P C -1.114 176.069 177.300 -0.195 0.000 1.175 102 P CA 0.400 63.394 63.100 -0.177 0.000 0.761 102 P CB 0.534 32.172 31.700 -0.105 0.000 0.794 103 N N 0.875 119.416 118.700 -0.266 0.000 3.039 103 N HA 0.461 5.201 4.740 -0.000 0.000 0.257 103 N C -1.582 173.949 175.510 0.035 0.000 1.497 103 N CA -0.458 52.498 53.050 -0.156 0.000 0.861 103 N CB 1.580 39.919 38.487 -0.247 0.000 1.479 103 N HN 0.066 nan 8.380 nan 0.000 0.547 104 T N 1.146 115.766 114.554 0.110 0.000 2.841 104 T HA 0.453 4.803 4.350 -0.000 0.000 0.285 104 T C -0.955 173.667 174.700 -0.129 0.000 0.991 104 T CA -0.360 61.768 62.100 0.047 0.000 0.966 104 T CB 1.067 69.941 68.868 0.009 0.000 0.962 104 T HN 0.301 nan 8.240 nan 0.000 0.438 105 L N 4.724 125.618 121.223 -0.549 0.000 2.275 105 L HA 0.601 4.941 4.340 -0.000 0.000 0.288 105 L C -0.811 175.658 176.870 -0.668 0.000 1.046 105 L CA -0.502 53.760 54.840 -0.963 0.000 0.805 105 L CB 0.370 41.362 42.059 -1.778 0.000 1.193 105 L HN 0.609 nan 8.230 nan 0.000 0.426 106 I N 4.478 124.664 120.570 -0.640 0.000 2.377 106 I HA 0.261 4.430 4.170 -0.000 0.000 0.293 106 I C -0.585 175.279 176.117 -0.422 0.000 0.987 106 I CA -0.456 60.481 61.300 -0.604 0.000 1.185 106 I CB 1.587 38.999 38.000 -0.981 0.000 1.341 106 I HN 0.542 nan 8.210 nan 0.000 0.455 107 c N 7.743 126.254 118.600 -0.148 0.000 2.258 107 c HA 0.412 4.982 4.570 -0.000 0.000 0.321 107 c C -0.172 173.851 174.090 -0.112 0.000 1.168 107 c CA -0.729 55.511 56.329 -0.148 0.000 1.531 107 c CB -0.872 41.386 42.510 -0.420 0.000 2.095 107 c HN 0.630 nan 8.230 nan 0.000 0.449 108 F N 6.567 126.482 119.950 -0.057 0.000 2.438 108 F HA 0.610 5.137 4.527 -0.000 0.000 0.356 108 F C -0.271 175.514 175.800 -0.025 0.000 1.099 108 F CA 0.012 58.020 58.000 0.012 0.000 1.185 108 F CB 0.856 39.971 39.000 0.191 0.000 1.115 108 F HN 0.364 nan 8.300 nan 0.000 0.526 109 V N 5.968 125.469 119.914 -0.687 0.000 2.495 109 V HA 0.387 4.507 4.120 -0.000 0.000 0.298 109 V C -0.700 174.977 176.094 -0.696 0.000 1.031 109 V CA -0.703 61.280 62.300 -0.529 0.000 0.871 109 V CB 1.589 33.209 31.823 -0.338 0.000 0.988 109 V HN 0.703 nan 8.190 nan 0.000 0.432 110 D N 2.624 122.782 120.400 -0.404 0.000 2.477 110 D HA 0.399 5.038 4.640 -0.000 0.000 0.234 110 D C 0.179 176.446 176.300 -0.055 0.000 1.048 110 D CA -0.512 53.364 54.000 -0.208 0.000 0.959 110 D CB 1.610 42.397 40.800 -0.022 0.000 1.408 110 D HN 0.552 nan 8.370 nan 0.000 0.496 111 N N 0.351 119.065 118.700 0.023 0.000 2.758 111 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 111 N C -1.100 174.439 175.510 0.048 0.000 1.076 111 N CA 0.401 53.479 53.050 0.046 0.000 0.696 111 N CB -1.388 37.117 38.487 0.032 0.000 0.979 111 N HN 0.392 nan 8.380 nan 0.000 0.550 112 I N 0.509 121.128 120.570 0.081 0.000 2.337 112 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 112 I C -0.130 176.143 176.117 0.260 0.000 1.046 112 I CA -0.331 60.975 61.300 0.010 0.000 1.324 112 I CB 0.379 38.400 38.000 0.035 0.000 1.409 112 I HN 0.125 nan 8.210 nan 0.000 0.494 113 F N 9.258 129.213 119.950 0.009 0.000 2.651 113 F HA 0.384 4.911 4.527 -0.000 0.000 0.327 113 F C -2.584 173.400 175.800 0.307 0.000 1.133 113 F CA -1.407 56.694 58.000 0.169 0.000 1.076 113 F CB 1.925 41.051 39.000 0.211 0.000 1.315 113 F HN 0.218 nan 8.300 nan 0.000 0.499 114 P HA 0.207 nan 4.420 nan 0.000 0.274 114 P C -2.699 174.217 177.300 -0.641 0.000 1.260 114 P CA -1.400 61.178 63.100 -0.870 0.000 0.793 114 P CB 0.073 31.485 31.700 -0.479 0.000 1.048 115 P HA 0.126 nan 4.420 nan 0.000 0.232 115 P C -0.776 175.721 177.300 -1.337 0.000 1.738 115 P CA 0.601 62.719 63.100 -1.637 0.000 0.948 115 P CB -0.330 30.143 31.700 -2.045 0.000 1.943 116 V N 2.612 122.111 119.914 -0.692 0.000 2.524 116 V HA 0.486 4.606 4.120 -0.000 0.000 0.297 116 V C -0.175 175.749 176.094 -0.283 0.000 1.035 116 V CA -0.503 61.511 62.300 -0.477 0.000 0.867 116 V CB 2.264 33.691 31.823 -0.660 0.000 1.004 116 V HN 0.158 nan 8.190 nan 0.000 0.426 117 I N 3.657 124.166 120.570 -0.101 0.000 3.181 117 I HA 0.583 4.752 4.170 -0.000 0.000 0.311 117 I C -1.452 174.594 176.117 -0.118 0.000 1.287 117 I CA -0.623 60.628 61.300 -0.082 0.000 0.958 117 I CB 3.064 41.041 38.000 -0.038 0.000 1.294 117 I HN 0.504 nan 8.210 nan 0.000 0.467 118 N N 4.790 123.409 118.700 -0.134 0.000 2.690 118 N HA 0.461 5.201 4.740 -0.000 0.000 0.255 118 N C -1.288 174.125 175.510 -0.161 0.000 1.195 118 N CA -0.210 52.759 53.050 -0.134 0.000 0.790 118 N CB 1.222 39.642 38.487 -0.112 0.000 1.216 118 N HN 0.346 nan 8.380 nan 0.000 0.528 119 I N 1.752 122.199 120.570 -0.205 0.000 2.308 119 I HA 0.184 4.354 4.170 -0.000 0.000 0.293 119 I C 0.543 176.485 176.117 -0.293 0.000 1.078 119 I CA -0.205 60.923 61.300 -0.287 0.000 1.292 119 I CB 0.242 38.035 38.000 -0.344 0.000 1.423 119 I HN 0.219 nan 8.210 nan 0.000 0.493 120 T N 0.781 115.157 114.554 -0.296 0.000 2.912 120 T HA 0.548 4.898 4.350 -0.000 0.000 0.288 120 T C -0.949 173.580 174.700 -0.286 0.000 1.030 120 T CA -0.829 61.155 62.100 -0.194 0.000 1.020 120 T CB 1.483 70.307 68.868 -0.074 0.000 1.056 120 T HN 0.346 nan 8.240 nan 0.000 0.480 121 W N 0.783 122.071 121.300 -0.021 0.000 2.570 121 W HA 0.715 5.374 4.660 -0.000 0.000 0.337 121 W C -0.782 175.761 176.519 0.039 0.000 1.067 121 W CA -1.057 56.289 57.345 0.001 0.000 1.229 121 W CB 1.511 30.967 29.460 -0.008 0.000 1.355 121 W HN 0.471 nan 8.180 nan 0.000 0.555 122 L N 3.171 124.616 121.223 0.369 0.000 2.409 122 L HA 0.519 4.858 4.340 -0.000 0.000 0.272 122 L C -0.204 176.803 176.870 0.228 0.000 0.980 122 L CA -1.095 53.884 54.840 0.232 0.000 0.826 122 L CB 1.939 44.082 42.059 0.140 0.000 1.268 122 L HN 0.357 nan 8.230 nan 0.000 0.407 123 R N 4.206 124.774 120.500 0.113 0.000 2.246 123 R HA 0.296 4.636 4.340 -0.000 0.000 0.332 123 R C -0.435 175.815 176.300 -0.084 0.000 0.974 123 R CA -0.369 55.673 56.100 -0.097 0.000 0.837 123 R CB 0.440 30.699 30.300 -0.068 0.000 1.145 123 R HN 0.731 nan 8.270 nan 0.000 0.467 124 N N 2.826 121.459 118.700 -0.112 0.000 2.725 124 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 124 N C -0.934 174.576 175.510 0.001 0.000 1.031 124 N CA 1.513 54.536 53.050 -0.045 0.000 0.720 124 N CB -1.335 37.121 38.487 -0.051 0.000 0.930 124 N HN 0.808 nan 8.380 nan 0.000 0.543 125 S N -2.212 113.503 115.700 0.026 0.000 3.635 125 S HA -0.231 4.239 4.470 -0.000 0.000 0.328 125 S C -0.032 174.589 174.600 0.035 0.000 1.135 125 S CA 1.141 59.363 58.200 0.037 0.000 0.942 125 S CB -0.684 62.533 63.200 0.028 0.000 0.930 125 S HN 0.581 nan 8.310 nan 0.000 0.512 126 K N 1.169 121.594 120.400 0.042 0.000 2.426 126 K HA 0.452 4.772 4.320 -0.000 0.000 0.254 126 K C 0.033 176.676 176.600 0.071 0.000 0.936 126 K CA -0.423 55.891 56.287 0.046 0.000 0.801 126 K CB 1.875 34.396 32.500 0.035 0.000 1.139 126 K HN 0.178 nan 8.250 nan 0.000 0.424 127 S N 2.018 117.758 115.700 0.067 0.000 2.575 127 S HA 0.032 4.502 4.470 -0.000 0.000 0.295 127 S C -0.086 174.574 174.600 0.100 0.000 1.267 127 S CA -0.351 57.899 58.200 0.083 0.000 1.074 127 S CB 0.067 63.303 63.200 0.060 0.000 0.829 127 S HN 0.324 nan 8.310 nan 0.000 0.497 128 V N 6.305 126.306 119.914 0.144 0.000 2.378 128 V HA 0.295 4.415 4.120 -0.000 0.000 0.288 128 V C 0.896 177.073 176.094 0.138 0.000 1.016 128 V CA -0.493 61.891 62.300 0.140 0.000 0.840 128 V CB 1.314 33.240 31.823 0.172 0.000 0.994 128 V HN 1.075 nan 8.190 nan 0.000 0.431 129 T N 1.723 116.335 114.554 0.095 0.000 3.004 129 T HA 0.080 4.429 4.350 -0.000 0.000 0.243 129 T C 0.494 175.238 174.700 0.075 0.000 1.020 129 T CA 0.299 62.450 62.100 0.086 0.000 1.145 129 T CB 0.122 69.028 68.868 0.063 0.000 0.876 129 T HN 0.633 nan 8.240 nan 0.000 0.449 130 D N 0.709 121.143 120.400 0.056 0.000 2.341 130 D HA 0.424 5.063 4.640 -0.000 0.000 0.245 130 D C 1.231 177.546 176.300 0.026 0.000 1.106 130 D CA 0.615 54.640 54.000 0.041 0.000 0.905 130 D CB 0.724 41.544 40.800 0.033 0.000 1.202 130 D HN 0.420 nan 8.370 nan 0.000 0.426 131 G N 0.429 109.241 108.800 0.020 0.000 2.153 131 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.252 131 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.252 131 G C 0.035 174.934 174.900 -0.003 0.000 0.994 131 G CA 0.154 45.252 45.100 -0.002 0.000 0.698 131 G HN 0.436 nan 8.290 nan 0.000 0.521 132 V N 0.307 120.256 119.914 0.057 0.000 2.435 132 V HA 0.722 4.842 4.120 -0.000 0.000 0.290 132 V C -0.256 175.979 176.094 0.234 0.000 1.030 132 V CA -0.899 61.472 62.300 0.118 0.000 0.881 132 V CB 1.616 33.548 31.823 0.181 0.000 0.983 132 V HN 0.415 nan 8.190 nan 0.000 0.445 133 Y N 3.269 123.646 120.300 0.129 0.000 2.470 133 Y HA 0.599 5.149 4.550 -0.000 0.000 0.341 133 Y C -0.385 175.656 175.900 0.234 0.000 1.021 133 Y CA -0.866 57.321 58.100 0.144 0.000 1.025 133 Y CB 1.955 40.473 38.460 0.097 0.000 1.266 133 Y HN 0.725 nan 8.280 nan 0.000 0.448 134 E N 2.118 121.975 120.200 -0.572 0.000 2.263 134 E HA 0.451 4.801 4.350 -0.000 0.000 0.264 134 E C -0.715 175.437 176.600 -0.746 0.000 0.923 134 E CA -1.044 55.045 56.400 -0.517 0.000 0.802 134 E CB 1.980 31.455 29.700 -0.376 0.000 1.228 134 E HN 0.718 nan 8.360 nan 0.000 0.417 135 T N -1.535 112.768 114.554 -0.419 0.000 2.862 135 T HA 0.388 4.737 4.350 -0.000 0.000 0.276 135 T C 0.640 175.104 174.700 -0.392 0.000 0.974 135 T CA -0.778 61.143 62.100 -0.299 0.000 0.966 135 T CB 1.296 70.106 68.868 -0.096 0.000 1.072 135 T HN 0.237 nan 8.240 nan 0.000 0.538 136 S N -0.316 115.202 115.700 -0.304 0.000 2.634 136 S HA 0.321 4.791 4.470 -0.000 0.000 0.254 136 S C -0.253 174.134 174.600 -0.355 0.000 1.299 136 S CA -0.445 57.565 58.200 -0.318 0.000 0.974 136 S CB -0.330 62.782 63.200 -0.147 0.000 1.001 136 S HN 0.537 nan 8.310 nan 0.000 0.584 137 F N 1.253 121.098 119.950 -0.175 0.000 2.444 137 F HA 0.328 4.855 4.527 -0.000 0.000 0.360 137 F C 0.139 175.934 175.800 -0.008 0.000 1.106 137 F CA -0.232 57.688 58.000 -0.134 0.000 1.170 137 F CB -0.047 38.785 39.000 -0.280 0.000 1.113 137 F HN 0.163 nan 8.300 nan 0.000 0.521 138 L N 5.187 126.385 121.223 -0.041 0.000 2.292 138 L HA 0.451 4.791 4.340 -0.000 0.000 0.284 138 L C -0.090 176.702 176.870 -0.131 0.000 1.065 138 L CA -1.228 53.498 54.840 -0.190 0.000 0.806 138 L CB 1.098 42.813 42.059 -0.574 0.000 1.175 138 L HN 0.370 nan 8.230 nan 0.000 0.431 139 V N 0.349 120.258 119.914 -0.007 0.000 2.811 139 V HA 0.333 4.452 4.120 -0.000 0.000 0.302 139 V C 0.022 176.074 176.094 -0.069 0.000 1.063 139 V CA -0.606 61.593 62.300 -0.168 0.000 1.088 139 V CB 0.708 32.430 31.823 -0.169 0.000 0.982 139 V HN 0.745 nan 8.190 nan 0.000 0.485 140 N N 2.749 121.342 118.700 -0.179 0.000 2.402 140 N HA 0.473 5.213 4.740 -0.000 0.000 0.294 140 N C 0.738 176.120 175.510 -0.214 0.000 1.203 140 N CA -0.840 52.163 53.050 -0.079 0.000 0.838 140 N CB 1.794 40.255 38.487 -0.043 0.000 1.306 140 N HN 0.566 nan 8.380 nan 0.000 0.510 141 R N 0.026 120.405 120.500 -0.200 0.000 2.152 141 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 141 R C 0.214 176.144 176.300 -0.616 0.000 1.117 141 R CA 0.931 56.812 56.100 -0.365 0.000 0.981 141 R CB 0.023 30.194 30.300 -0.214 0.000 0.870 141 R HN 0.506 nan 8.270 nan 0.000 0.451 142 D N -0.226 119.945 120.400 -0.382 0.000 2.354 142 D HA -0.139 4.501 4.640 -0.000 0.000 0.216 142 D C 0.123 176.190 176.300 -0.388 0.000 0.970 142 D CA 0.973 54.770 54.000 -0.338 0.000 0.905 142 D CB -0.053 40.638 40.800 -0.182 0.000 0.903 142 D HN 0.301 nan 8.370 nan 0.000 0.508 143 H N -1.344 117.572 119.070 -0.257 0.000 2.899 143 H HA -0.151 4.404 4.556 -0.000 0.000 0.282 143 H C 0.733 175.804 175.328 -0.429 0.000 1.198 143 H CA 0.892 56.733 56.048 -0.344 0.000 1.140 143 H CB -2.243 27.361 29.762 -0.262 0.000 1.317 143 H HN 0.279 nan 8.280 nan 0.000 0.375 144 S N -0.854 114.670 115.700 -0.293 0.000 2.677 144 S HA 0.818 5.288 4.470 -0.000 0.000 0.290 144 S C -0.077 174.303 174.600 -0.365 0.000 1.124 144 S CA -0.751 57.390 58.200 -0.098 0.000 1.017 144 S CB 2.054 65.262 63.200 0.013 0.000 1.215 144 S HN 0.090 nan 8.310 nan 0.000 0.524 145 F N 0.270 120.307 119.950 0.144 0.000 2.599 145 F HA 0.511 5.038 4.527 -0.000 0.000 0.311 145 F C 0.231 176.069 175.800 0.064 0.000 1.076 145 F CA -0.714 57.341 58.000 0.091 0.000 0.937 145 F CB 1.978 41.050 39.000 0.120 0.000 1.282 145 F HN 0.832 nan 8.300 nan 0.000 0.460 146 H N 0.429 119.599 119.070 0.166 0.000 2.679 146 H HA 0.724 5.279 4.556 -0.000 0.000 0.367 146 H C -1.783 173.475 175.328 -0.116 0.000 1.162 146 H CA -1.016 54.981 56.048 -0.085 0.000 1.181 146 H CB 2.815 32.457 29.762 -0.201 0.000 1.693 146 H HN 0.695 nan 8.280 nan 0.000 0.538 147 K N 2.536 122.825 120.400 -0.186 0.000 2.502 147 K HA 0.478 4.798 4.320 -0.000 0.000 0.257 147 K C -1.825 174.610 176.600 -0.275 0.000 0.938 147 K CA -0.790 55.325 56.287 -0.287 0.000 0.819 147 K CB 2.494 34.708 32.500 -0.476 0.000 1.333 147 K HN 0.576 nan 8.250 nan 0.000 0.434 148 L N 1.570 122.645 121.223 -0.246 0.000 2.362 148 L HA 0.427 4.767 4.340 -0.000 0.000 0.275 148 L C -0.440 176.138 176.870 -0.486 0.000 0.998 148 L CA -0.582 54.069 54.840 -0.315 0.000 0.820 148 L CB 2.078 44.007 42.059 -0.216 0.000 1.270 148 L HN 0.499 nan 8.230 nan 0.000 0.415 149 S N 1.727 117.146 115.700 -0.468 0.000 2.501 149 S HA 0.705 5.175 4.470 -0.000 0.000 0.301 149 S C -1.334 173.109 174.600 -0.262 0.000 1.096 149 S CA -0.325 57.723 58.200 -0.254 0.000 1.063 149 S CB 0.614 63.770 63.200 -0.073 0.000 1.042 149 S HN 0.330 nan 8.310 nan 0.000 0.494 150 Y N 3.042 123.431 120.300 0.148 0.000 2.350 150 Y HA 0.620 5.169 4.550 -0.000 0.000 0.338 150 Y C -0.419 175.344 175.900 -0.228 0.000 0.961 150 Y CA -0.948 57.143 58.100 -0.014 0.000 1.100 150 Y CB 1.524 40.017 38.460 0.055 0.000 1.179 150 Y HN 0.485 nan 8.280 nan 0.000 0.454 151 L N 3.399 124.299 121.223 -0.538 0.000 2.316 151 L HA 0.551 4.891 4.340 -0.000 0.000 0.280 151 L C -0.303 176.300 176.870 -0.446 0.000 1.006 151 L CA -0.197 54.150 54.840 -0.822 0.000 0.836 151 L CB 1.328 42.271 42.059 -1.859 0.000 1.221 151 L HN 0.602 nan 8.230 nan 0.000 0.418 152 T N 6.281 120.722 114.554 -0.189 0.000 2.870 152 T HA 0.512 4.862 4.350 -0.000 0.000 0.300 152 T C -0.579 174.162 174.700 0.068 0.000 0.989 152 T CA 0.486 62.567 62.100 -0.032 0.000 1.139 152 T CB -0.082 68.764 68.868 -0.036 0.000 0.920 152 T HN 0.466 nan 8.240 nan 0.000 0.537 153 F N 1.928 121.747 119.950 -0.219 0.000 2.741 153 F HA 0.644 5.171 4.527 -0.000 0.000 0.311 153 F C -2.103 173.646 175.800 -0.084 0.000 1.149 153 F CA -2.007 55.897 58.000 -0.160 0.000 0.930 153 F CB 0.757 39.573 39.000 -0.306 0.000 1.312 153 F HN 0.205 nan 8.300 nan 0.000 0.450 154 I N 3.019 123.417 120.570 -0.286 0.000 2.330 154 I HA 0.352 4.521 4.170 -0.000 0.000 0.289 154 I C -2.459 173.457 176.117 -0.334 0.000 1.001 154 I CA -2.362 58.718 61.300 -0.366 0.000 1.193 154 I CB 1.070 39.001 38.000 -0.116 0.000 1.345 154 I HN 0.352 nan 8.210 nan 0.000 0.461 155 P HA 0.060 nan 4.420 nan 0.000 0.262 155 P C -0.391 176.948 177.300 0.065 0.000 1.199 155 P CA 0.321 63.365 63.100 -0.093 0.000 0.763 155 P CB 0.471 32.119 31.700 -0.087 0.000 0.790 156 S N 1.409 117.225 115.700 0.193 0.000 2.541 156 S HA 0.353 4.823 4.470 -0.000 0.000 0.271 156 S C 0.305 174.988 174.600 0.137 0.000 1.133 156 S CA -0.680 57.596 58.200 0.127 0.000 0.876 156 S CB 1.549 64.809 63.200 0.100 0.000 1.105 156 S HN 0.107 nan 8.310 nan 0.000 0.470 157 D N 1.336 121.782 120.400 0.077 0.000 2.224 157 D HA 0.004 4.643 4.640 -0.000 0.000 0.205 157 D C 0.690 177.015 176.300 0.043 0.000 0.965 157 D CA 1.543 55.571 54.000 0.048 0.000 0.852 157 D CB -0.232 40.583 40.800 0.024 0.000 0.947 157 D HN 0.856 nan 8.370 nan 0.000 0.494 158 D N -0.296 120.131 120.400 0.045 0.000 2.352 158 D HA 0.048 4.688 4.640 -0.000 0.000 0.236 158 D C -0.506 175.808 176.300 0.023 0.000 1.148 158 D CA -0.171 53.847 54.000 0.029 0.000 0.844 158 D CB -0.060 40.753 40.800 0.022 0.000 0.933 158 D HN -0.136 nan 8.370 nan 0.000 0.507 159 D N 0.515 120.939 120.400 0.040 0.000 2.391 159 D HA 0.286 4.926 4.640 -0.000 0.000 0.245 159 D C -0.311 175.959 176.300 -0.051 0.000 1.069 159 D CA -0.538 53.441 54.000 -0.036 0.000 0.831 159 D CB 1.528 42.330 40.800 0.003 0.000 1.204 159 D HN -0.019 nan 8.370 nan 0.000 0.503 160 I N 3.066 123.559 120.570 -0.129 0.000 2.339 160 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 160 I C -0.403 175.647 176.117 -0.111 0.000 0.994 160 I CA -0.588 60.704 61.300 -0.014 0.000 1.191 160 I CB 0.240 38.296 38.000 0.094 0.000 1.343 160 I HN 0.222 nan 8.210 nan 0.000 0.458 161 Y N 3.735 124.151 120.300 0.194 0.000 2.457 161 Y HA 0.512 5.062 4.550 -0.000 0.000 0.333 161 Y C 0.194 176.223 175.900 0.214 0.000 1.119 161 Y CA -0.457 57.776 58.100 0.221 0.000 1.143 161 Y CB 1.520 40.124 38.460 0.241 0.000 1.230 161 Y HN 0.434 nan 8.280 nan 0.000 0.469 162 D N 0.685 121.322 120.400 0.395 0.000 2.934 162 D HA 0.184 4.824 4.640 -0.000 0.000 0.230 162 D C -1.525 174.841 176.300 0.110 0.000 1.204 162 D CA -0.337 53.805 54.000 0.237 0.000 0.873 162 D CB 2.426 43.327 40.800 0.168 0.000 1.645 162 D HN 0.518 nan 8.370 nan 0.000 0.502 163 c N 3.138 121.679 118.600 -0.099 0.000 2.239 163 c HA 0.384 4.954 4.570 -0.000 0.000 0.325 163 c C 0.136 174.046 174.090 -0.301 0.000 1.231 163 c CA -0.588 55.453 56.329 -0.481 0.000 1.652 163 c CB -0.710 41.413 42.510 -0.643 0.000 2.284 163 c HN 0.421 nan 8.230 nan 0.000 0.499 164 K N 5.234 125.456 120.400 -0.296 0.000 2.234 164 K HA 0.614 4.934 4.320 -0.000 0.000 0.277 164 K C -1.151 175.329 176.600 -0.200 0.000 1.038 164 K CA -0.349 55.833 56.287 -0.176 0.000 0.888 164 K CB 0.928 33.366 32.500 -0.105 0.000 1.091 164 K HN 0.593 nan 8.250 nan 0.000 0.467 165 V N 4.702 124.528 119.914 -0.147 0.000 2.384 165 V HA 0.258 4.378 4.120 -0.000 0.000 0.287 165 V C -0.646 175.403 176.094 -0.075 0.000 1.020 165 V CA -0.743 61.474 62.300 -0.137 0.000 0.850 165 V CB 1.423 33.164 31.823 -0.137 0.000 0.987 165 V HN 0.809 nan 8.190 nan 0.000 0.436 166 E N 3.522 123.678 120.200 -0.074 0.000 2.129 166 E HA 0.568 4.917 4.350 -0.000 0.000 0.268 166 E C -1.216 175.369 176.600 -0.025 0.000 0.900 166 E CA -0.560 55.815 56.400 -0.042 0.000 0.755 166 E CB 1.991 31.656 29.700 -0.058 0.000 1.117 166 E HN 0.755 nan 8.360 nan 0.000 0.410 167 H N 1.382 120.378 119.070 -0.123 0.000 2.980 167 H HA 0.212 4.768 4.556 -0.000 0.000 0.367 167 H C -0.282 175.024 175.328 -0.036 0.000 1.206 167 H CA -0.746 55.198 56.048 -0.174 0.000 1.126 167 H CB 0.789 30.488 29.762 -0.105 0.000 1.838 167 H HN 0.508 nan 8.280 nan 0.000 0.552 168 W N 1.881 122.780 121.300 -0.667 0.000 2.465 168 W HA 0.072 4.731 4.660 -0.000 0.000 0.268 168 W C 1.595 177.951 176.519 -0.271 0.000 1.242 168 W CA 1.317 58.414 57.345 -0.413 0.000 1.248 168 W CB -0.766 28.446 29.460 -0.415 0.000 1.118 168 W HN 0.790 nan 8.180 nan 0.000 0.587 169 G N -0.007 108.757 108.800 -0.061 0.000 3.124 169 G HA2 0.270 4.230 3.960 -0.000 0.000 0.212 169 G HA3 0.270 4.230 3.960 -0.000 0.000 0.212 169 G C 0.067 175.047 174.900 0.134 0.000 1.181 169 G CA -0.109 45.075 45.100 0.140 0.000 0.803 169 G HN -0.018 nan 8.290 nan 0.000 0.529 170 L N -0.398 120.888 121.223 0.105 0.000 2.409 170 L HA 0.361 4.700 4.340 -0.000 0.000 0.272 170 L C 0.679 177.587 176.870 0.063 0.000 0.980 170 L CA -0.591 54.299 54.840 0.084 0.000 0.826 170 L CB 2.454 44.564 42.059 0.085 0.000 1.268 170 L HN 0.067 nan 8.230 nan 0.000 0.407 171 E N 1.585 121.814 120.200 0.049 0.000 2.216 171 E HA -0.060 4.289 4.350 -0.000 0.000 0.192 171 E C -0.311 176.309 176.600 0.032 0.000 0.988 171 E CA 0.659 57.081 56.400 0.038 0.000 0.834 171 E CB 0.437 30.154 29.700 0.029 0.000 0.772 171 E HN 0.607 nan 8.360 nan 0.000 0.479 172 E N 0.903 121.122 120.200 0.032 0.000 2.292 172 E HA 0.388 4.738 4.350 -0.000 0.000 0.272 172 E C -2.835 173.778 176.600 0.022 0.000 0.881 172 E CA -2.567 53.847 56.400 0.024 0.000 0.754 172 E CB 1.509 31.221 29.700 0.020 0.000 1.201 172 E HN -0.231 nan 8.360 nan 0.000 0.425 173 P HA 0.003 nan 4.420 nan 0.000 0.269 173 P C -0.384 176.915 177.300 -0.002 0.000 1.209 173 P CA -0.359 62.742 63.100 0.002 0.000 0.776 173 P CB 0.530 32.224 31.700 -0.010 0.000 0.876 174 V N 3.428 123.333 119.914 -0.015 0.000 2.775 174 V HA 0.160 4.279 4.120 -0.000 0.000 0.299 174 V C 0.686 176.765 176.094 -0.026 0.000 1.062 174 V CA 0.063 62.353 62.300 -0.016 0.000 1.063 174 V CB 0.251 32.057 31.823 -0.029 0.000 0.994 174 V HN 0.375 nan 8.190 nan 0.000 0.483 175 L N 4.163 125.385 121.223 -0.002 0.000 2.480 175 L HA 0.326 4.666 4.340 -0.000 0.000 0.253 175 L C -0.166 176.737 176.870 0.055 0.000 1.324 175 L CA -0.528 54.320 54.840 0.013 0.000 0.916 175 L CB 0.979 43.057 42.059 0.032 0.000 1.160 175 L HN 0.527 nan 8.230 nan 0.000 0.503 176 K N 1.638 122.058 120.400 0.034 0.000 2.351 176 K HA 0.053 4.373 4.320 -0.000 0.000 0.287 176 K C -0.119 176.585 176.600 0.174 0.000 1.068 176 K CA 0.012 56.355 56.287 0.093 0.000 0.998 176 K CB 0.216 32.748 32.500 0.054 0.000 0.968 176 K HN 0.355 nan 8.250 nan 0.000 0.464 177 H N 1.790 120.940 119.070 0.133 0.000 2.610 177 H HA 0.288 4.844 4.556 -0.000 0.000 0.336 177 H C -1.163 174.338 175.328 0.288 0.000 1.087 177 H CA -0.125 56.030 56.048 0.178 0.000 1.405 177 H CB 0.584 30.410 29.762 0.107 0.000 1.460 177 H HN 0.619 nan 8.280 nan 0.000 0.538 178 W N 4.383 125.331 121.300 -0.588 0.000 3.256 178 W HA 0.486 5.146 4.660 -0.000 0.000 0.324 178 W C -1.685 174.633 176.519 -0.335 0.000 1.196 178 W CA -0.506 56.589 57.345 -0.417 0.000 1.206 178 W CB 1.945 31.352 29.460 -0.088 0.000 1.385 178 W HN 0.734 nan 8.180 nan 0.000 0.522 179 S N 2.373 117.432 115.700 -1.068 0.000 2.547 179 S HA 0.457 4.927 4.470 -0.000 0.000 0.270 179 S C -1.139 172.789 174.600 -1.119 0.000 1.150 179 S CA -0.682 57.071 58.200 -0.745 0.000 0.850 179 S CB 1.308 64.366 63.200 -0.236 0.000 1.118 179 S HN 0.312 nan 8.310 nan 0.000 0.461 180 S N 2.227 117.594 115.700 -0.554 0.000 3.024 180 S HA 0.630 5.100 4.470 -0.000 0.000 0.316 180 S C 0.150 174.644 174.600 -0.176 0.000 1.197 180 S CA 0.303 58.331 58.200 -0.286 0.000 1.097 180 S CB -0.758 62.461 63.200 0.032 0.000 1.471 180 S HN 1.153 nan 8.310 nan 0.000 0.543 181 A N 0.000 122.690 122.820 -0.217 0.000 2.254 181 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 181 A CA 0.000 51.969 52.037 -0.113 0.000 0.836 181 A CB 0.000 18.955 19.000 -0.074 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486